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 1n61_1_D DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.606 176.600 0.009 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.511 32.500 0.018 0.000 1.064 4 A N 1.250 124.067 122.820 -0.004 0.000 2.306 4 A HA 0.460 4.780 4.320 -0.000 0.000 0.314 4 A C -1.083 176.518 177.584 0.028 0.000 1.164 4 A CA -0.220 51.819 52.037 0.003 0.000 0.822 4 A CB 0.422 19.399 19.000 -0.038 0.000 1.130 4 A HN 0.712 nan 8.150 nan 0.000 0.496 5 H N 1.737 120.789 119.070 -0.030 0.000 2.562 5 H HA 0.585 5.141 4.556 -0.000 0.000 0.314 5 H C -0.266 175.041 175.328 -0.036 0.000 1.079 5 H CA -0.261 55.774 56.048 -0.023 0.000 1.349 5 H CB 0.421 30.177 29.762 -0.010 0.000 1.432 5 H HN 0.637 nan 8.280 nan 0.000 0.479 6 I N 1.101 121.344 120.570 -0.545 0.000 2.846 6 I HA 0.620 4.790 4.170 -0.000 0.000 0.307 6 I C -1.054 174.782 176.117 -0.468 0.000 1.053 6 I CA -0.951 60.107 61.300 -0.403 0.000 1.050 6 I CB 2.645 40.463 38.000 -0.304 0.000 1.239 6 I HN 0.517 nan 8.210 nan 0.000 0.439 7 E N 5.322 125.377 120.200 -0.240 0.000 2.290 7 E HA 0.718 5.068 4.350 -0.000 0.000 0.274 7 E C -1.296 175.271 176.600 -0.055 0.000 0.889 7 E CA -0.719 55.607 56.400 -0.123 0.000 0.760 7 E CB 3.010 32.678 29.700 -0.054 0.000 1.206 7 E HN 0.724 nan 8.360 nan 0.000 0.419 8 L N -1.635 119.582 121.223 -0.009 0.000 2.828 8 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 8 L C -1.035 175.859 176.870 0.041 0.000 1.106 8 L CA -0.935 53.913 54.840 0.012 0.000 0.955 8 L CB 2.147 44.214 42.059 0.012 0.000 1.558 8 L HN 0.256 nan 8.230 nan 0.000 0.386 9 T N 1.493 116.070 114.554 0.038 0.000 2.824 9 T HA 0.749 5.099 4.350 -0.000 0.000 0.282 9 T C -0.582 174.143 174.700 0.043 0.000 0.993 9 T CA -0.168 61.955 62.100 0.038 0.000 0.967 9 T CB 1.380 70.255 68.868 0.012 0.000 0.960 9 T HN 0.455 nan 8.240 nan 0.000 0.441 10 I N 2.677 123.281 120.570 0.057 0.000 2.466 10 I HA 0.331 4.500 4.170 -0.000 0.000 0.289 10 I C 0.132 176.270 176.117 0.035 0.000 1.026 10 I CA -0.948 60.382 61.300 0.049 0.000 1.078 10 I CB 1.633 39.674 38.000 0.068 0.000 1.249 10 I HN 0.776 nan 8.210 nan 0.000 0.429 11 N N 4.351 123.044 118.700 -0.013 0.000 2.710 11 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 11 N C 0.921 176.290 175.510 -0.236 0.000 1.059 11 N CA 0.658 53.672 53.050 -0.060 0.000 0.720 11 N CB -0.646 37.852 38.487 0.018 0.000 0.983 11 N HN 1.188 nan 8.380 nan 0.000 0.544 12 G N -1.557 107.111 108.800 -0.221 0.000 2.199 12 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 12 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 12 G C -0.223 174.451 174.900 -0.376 0.000 0.982 12 G CA 0.373 45.283 45.100 -0.316 0.000 0.632 12 G HN 0.620 nan 8.290 nan 0.000 0.529 13 H N 1.005 120.076 119.070 0.001 0.000 2.472 13 H HA 0.464 5.020 4.556 -0.000 0.000 0.338 13 H C -2.420 172.916 175.328 0.014 0.000 1.133 13 H CA -1.965 54.086 56.048 0.005 0.000 1.216 13 H CB 1.597 31.359 29.762 -0.001 0.000 1.497 13 H HN 0.100 nan 8.280 nan 0.000 0.500 14 P HA 0.072 nan 4.420 nan 0.000 0.271 14 P C -0.442 176.915 177.300 0.096 0.000 1.216 14 P CA -0.169 62.985 63.100 0.090 0.000 0.776 14 P CB 0.873 32.616 31.700 0.072 0.000 0.881 15 V N 3.179 123.146 119.914 0.087 0.000 2.709 15 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 15 V C -0.032 176.111 176.094 0.081 0.000 1.062 15 V CA -0.550 61.810 62.300 0.101 0.000 0.901 15 V CB 2.110 34.021 31.823 0.147 0.000 1.003 15 V HN 0.658 nan 8.190 nan 0.000 0.425 16 E N 4.113 124.365 120.200 0.087 0.000 2.314 16 E HA 0.882 5.232 4.350 -0.000 0.000 0.272 16 E C -1.217 175.436 176.600 0.087 0.000 0.884 16 E CA -0.857 55.566 56.400 0.038 0.000 0.753 16 E CB 2.789 32.558 29.700 0.116 0.000 1.213 16 E HN 0.831 nan 8.360 nan 0.000 0.432 17 A N 2.167 124.980 122.820 -0.011 0.000 2.610 17 A HA 0.594 4.914 4.320 -0.000 0.000 0.291 17 A C -1.994 175.610 177.584 0.033 0.000 1.086 17 A CA -0.768 51.329 52.037 0.100 0.000 0.677 17 A CB 1.371 20.541 19.000 0.283 0.000 1.278 17 A HN 0.370 nan 8.150 nan 0.000 0.414 18 L N 1.271 122.560 121.223 0.110 0.000 2.305 18 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 18 L C -0.199 176.704 176.870 0.054 0.000 1.013 18 L CA -0.419 54.474 54.840 0.089 0.000 0.819 18 L CB 1.336 43.462 42.059 0.112 0.000 1.227 18 L HN 0.915 nan 8.230 nan 0.000 0.417 19 V N 0.211 120.123 119.914 -0.003 0.000 2.876 19 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 19 V C -0.071 176.012 176.094 -0.017 0.000 1.085 19 V CA -1.008 61.286 62.300 -0.009 0.000 0.945 19 V CB 1.869 33.628 31.823 -0.107 0.000 1.017 19 V HN 0.689 nan 8.190 nan 0.000 0.428 20 E N 3.704 123.904 120.200 -0.001 0.000 2.414 20 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 20 E C -1.773 174.789 176.600 -0.063 0.000 1.000 20 E CA -1.163 55.223 56.400 -0.025 0.000 0.914 20 E CB 1.231 30.927 29.700 -0.007 0.000 0.948 20 E HN 0.585 nan 8.360 nan 0.000 0.444 21 P HA -0.221 nan 4.420 nan 0.000 0.217 21 P C 1.024 178.120 177.300 -0.341 0.000 1.148 21 P CA 1.463 64.439 63.100 -0.207 0.000 0.828 21 P CB 0.076 31.637 31.700 -0.233 0.000 0.783 22 R N -1.697 118.651 120.500 -0.252 0.000 2.307 22 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 22 R C 0.190 176.584 176.300 0.156 0.000 1.000 22 R CA 0.440 56.414 56.100 -0.211 0.000 1.023 22 R CB -1.318 28.935 30.300 -0.079 0.000 0.908 22 R HN -0.054 nan 8.270 nan 0.000 0.473 23 T N 2.676 117.312 114.554 0.138 0.000 2.829 23 T HA 0.129 4.479 4.350 -0.000 0.000 0.293 23 T C 0.221 175.122 174.700 0.335 0.000 0.970 23 T CA -0.016 62.221 62.100 0.229 0.000 1.168 23 T CB 0.503 69.473 68.868 0.169 0.000 0.911 23 T HN 0.136 nan 8.240 nan 0.000 0.535 24 L N 3.925 125.348 121.223 0.333 0.000 2.439 24 L HA 0.154 4.494 4.340 -0.000 0.000 0.269 24 L C 1.754 178.707 176.870 0.138 0.000 1.179 24 L CA -0.653 54.291 54.840 0.175 0.000 0.828 24 L CB 0.275 42.350 42.059 0.027 0.000 1.106 24 L HN 0.538 nan 8.230 nan 0.000 0.467 25 L N 2.980 124.238 121.223 0.059 0.000 2.079 25 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 25 L C 1.994 178.919 176.870 0.092 0.000 1.081 25 L CA 1.714 56.613 54.840 0.099 0.000 0.752 25 L CB -0.455 41.625 42.059 0.034 0.000 0.896 25 L HN 0.671 nan 8.230 nan 0.000 0.433 26 I N -0.804 119.741 120.570 -0.042 0.000 2.286 26 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 26 I C 2.251 178.338 176.117 -0.049 0.000 1.115 26 I CA 1.754 62.995 61.300 -0.098 0.000 1.392 26 I CB -0.458 37.414 38.000 -0.214 0.000 1.065 26 I HN 0.453 nan 8.210 nan 0.000 0.418 27 H N -1.780 117.345 119.070 0.091 0.000 2.403 27 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 27 H C 1.888 177.285 175.328 0.115 0.000 1.059 27 H CA 1.415 57.517 56.048 0.090 0.000 1.363 27 H CB -0.205 29.615 29.762 0.097 0.000 1.410 27 H HN 0.369 nan 8.280 nan 0.000 0.528 28 F N 1.485 121.515 119.950 0.133 0.000 2.095 28 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 28 F C 1.997 177.826 175.800 0.047 0.000 1.104 28 F CA 1.391 59.437 58.000 0.076 0.000 1.232 28 F CB -0.437 38.596 39.000 0.054 0.000 0.987 28 F HN 0.042 nan 8.300 nan 0.000 0.475 29 I N -0.051 120.504 120.570 -0.026 0.000 2.179 29 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 29 I C 2.579 178.616 176.117 -0.134 0.000 1.088 29 I CA 1.534 62.753 61.300 -0.136 0.000 1.357 29 I CB -0.461 37.525 38.000 -0.023 0.000 1.051 29 I HN 0.073 nan 8.210 nan 0.000 0.409 30 R N 0.061 120.537 120.500 -0.041 0.000 2.093 30 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 30 R C 2.166 178.455 176.300 -0.018 0.000 1.101 30 R CA 0.905 56.997 56.100 -0.013 0.000 0.979 30 R CB 0.004 30.337 30.300 0.056 0.000 0.877 30 R HN 0.355 nan 8.270 nan 0.000 0.441 31 E N 0.396 120.593 120.200 -0.005 0.000 2.065 31 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 31 E C 2.018 178.580 176.600 -0.063 0.000 0.960 31 E CA 0.899 57.295 56.400 -0.006 0.000 0.824 31 E CB 0.015 29.737 29.700 0.036 0.000 0.793 31 E HN 0.225 nan 8.360 nan 0.000 0.459 32 Q N 0.441 120.164 119.800 -0.128 0.000 2.096 32 Q HA -0.027 4.313 4.340 -0.000 0.000 0.197 32 Q C 2.017 177.853 176.000 -0.272 0.000 0.964 32 Q CA 0.986 56.676 55.803 -0.188 0.000 0.838 32 Q CB 0.196 28.810 28.738 -0.207 0.000 0.906 32 Q HN 0.080 nan 8.270 nan 0.000 0.444 33 Q N 0.041 119.596 119.800 -0.408 0.000 2.424 33 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 33 Q C -0.118 175.778 176.000 -0.174 0.000 0.933 33 Q CA 0.229 55.840 55.803 -0.320 0.000 0.929 33 Q CB 0.344 28.835 28.738 -0.411 0.000 1.037 33 Q HN 0.350 nan 8.270 nan 0.000 0.511 34 N N 0.157 118.775 118.700 -0.137 0.000 2.725 34 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 34 N C -0.932 174.534 175.510 -0.074 0.000 1.103 34 N CA 0.521 53.523 53.050 -0.081 0.000 0.707 34 N CB -1.675 36.773 38.487 -0.066 0.000 1.043 34 N HN 0.271 nan 8.380 nan 0.000 0.553 35 L N 1.072 122.241 121.223 -0.089 0.000 2.353 35 L HA 0.224 4.564 4.340 -0.000 0.000 0.269 35 L C 1.475 178.301 176.870 -0.074 0.000 1.085 35 L CA -0.169 54.623 54.840 -0.079 0.000 0.938 35 L CB 0.477 42.485 42.059 -0.086 0.000 1.312 35 L HN 0.134 nan 8.230 nan 0.000 0.429 36 T N -3.334 111.188 114.554 -0.053 0.000 3.188 36 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 36 T C 1.718 176.371 174.700 -0.078 0.000 1.077 36 T CA 0.303 62.387 62.100 -0.026 0.000 0.967 36 T CB 0.528 69.412 68.868 0.026 0.000 1.006 36 T HN 0.553 nan 8.240 nan 0.000 0.552 37 G N 2.135 110.840 108.800 -0.158 0.000 2.480 37 G HA2 0.168 4.128 3.960 -0.000 0.000 0.216 37 G HA3 0.168 4.128 3.960 -0.000 0.000 0.216 37 G C 0.890 175.410 174.900 -0.634 0.000 1.200 37 G CA 0.190 45.104 45.100 -0.311 0.000 0.782 37 G HN 0.872 nan 8.290 nan 0.000 0.554 38 A N 0.103 122.681 122.820 -0.404 0.000 2.540 38 A HA 0.450 4.770 4.320 -0.000 0.000 0.239 38 A C -0.211 177.135 177.584 -0.396 0.000 1.061 38 A CA 0.224 52.029 52.037 -0.385 0.000 0.758 38 A CB -0.162 18.720 19.000 -0.198 0.000 0.991 38 A HN 0.644 nan 8.150 nan 0.000 0.502 39 H N -0.126 118.799 119.070 -0.242 0.000 2.771 39 H HA 0.621 5.177 4.556 -0.000 0.000 0.367 39 H C -0.847 174.379 175.328 -0.170 0.000 1.172 39 H CA -0.886 54.974 56.048 -0.315 0.000 1.186 39 H CB 1.786 31.018 29.762 -0.882 0.000 1.790 39 H HN 0.563 nan 8.280 nan 0.000 0.556 40 I N 1.043 121.681 120.570 0.114 0.000 2.362 40 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 40 I C 0.733 176.991 176.117 0.236 0.000 0.994 40 I CA 0.037 61.409 61.300 0.120 0.000 1.158 40 I CB 1.694 39.758 38.000 0.108 0.000 1.315 40 I HN 0.870 nan 8.210 nan 0.000 0.451 41 G N 4.773 113.686 108.800 0.187 0.000 3.079 41 G HA2 0.284 4.244 3.960 -0.000 0.000 0.233 41 G HA3 0.284 4.244 3.960 -0.000 0.000 0.233 41 G C 0.063 175.040 174.900 0.128 0.000 1.062 41 G CA 0.229 45.457 45.100 0.214 0.000 0.809 41 G HN 0.717 nan 8.290 nan 0.000 0.535 42 C N -0.917 118.443 119.300 0.101 0.000 3.295 42 C HA 0.695 5.155 4.460 -0.000 0.000 0.341 42 C C -0.934 174.099 174.990 0.072 0.000 1.418 42 C CA -0.160 58.911 59.018 0.088 0.000 1.240 42 C CB 1.679 29.485 27.740 0.109 0.000 1.562 42 C HN 0.168 nan 8.230 nan 0.000 0.457 43 D N -0.783 119.662 120.400 0.074 0.000 2.599 43 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 43 D C 0.824 177.160 176.300 0.059 0.000 1.313 43 D CA 0.665 54.701 54.000 0.059 0.000 0.815 43 D CB -0.305 40.531 40.800 0.060 0.000 1.077 43 D HN 0.944 nan 8.370 nan 0.000 0.492 44 T N -4.433 110.171 114.554 0.083 0.000 3.130 44 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 44 T C 0.500 175.152 174.700 -0.080 0.000 0.936 44 T CA 0.183 62.333 62.100 0.084 0.000 0.897 44 T CB -0.035 68.993 68.868 0.267 0.000 1.178 44 T HN -0.056 nan 8.240 nan 0.000 0.543 45 S N 0.378 116.030 115.700 -0.081 0.000 3.244 45 S HA -0.182 4.288 4.470 -0.000 0.000 0.279 45 S C 0.599 175.055 174.600 -0.240 0.000 1.293 45 S CA 1.063 59.162 58.200 -0.169 0.000 0.990 45 S CB -2.066 61.011 63.200 -0.205 0.000 1.202 45 S HN 0.854 nan 8.310 nan 0.000 0.666 46 H N -0.152 118.913 119.070 -0.008 0.000 2.451 46 H HA 0.124 4.680 4.556 -0.000 0.000 0.294 46 H C 2.426 177.757 175.328 0.004 0.000 1.028 46 H CA 1.439 57.485 56.048 -0.004 0.000 1.349 46 H CB -0.065 29.700 29.762 0.005 0.000 1.444 46 H HN 0.779 nan 8.280 nan 0.000 0.538 47 C N -0.806 118.569 119.300 0.125 0.000 2.485 47 C HA 0.413 4.873 4.460 -0.000 0.000 0.277 47 C C 2.271 177.303 174.990 0.069 0.000 1.376 47 C CA 0.384 59.465 59.018 0.106 0.000 1.759 47 C CB -0.483 27.323 27.740 0.111 0.000 1.970 47 C HN 0.694 nan 8.230 nan 0.000 0.509 48 G N 0.622 109.440 108.800 0.030 0.000 2.168 48 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.263 48 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.263 48 G C 1.213 176.110 174.900 -0.005 0.000 0.977 48 G CA 0.823 45.926 45.100 0.005 0.000 0.659 48 G HN 1.449 nan 8.290 nan 0.000 0.533 49 A N -0.257 122.567 122.820 0.007 0.000 2.019 49 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 49 A C 2.514 180.049 177.584 -0.081 0.000 1.164 49 A CA 2.344 54.367 52.037 -0.025 0.000 0.644 49 A CB -0.840 18.162 19.000 0.003 0.000 0.805 49 A HN 1.814 nan 8.150 nan 0.000 0.449 50 C N -1.643 117.617 119.300 -0.065 0.000 2.625 50 C HA 0.351 4.811 4.460 -0.000 0.000 0.285 50 C C 0.846 175.785 174.990 -0.085 0.000 1.279 50 C CA -0.495 58.471 59.018 -0.088 0.000 1.698 50 C CB -2.274 25.419 27.740 -0.079 0.000 1.821 50 C HN 0.319 nan 8.230 nan 0.000 0.600 51 T N 2.696 117.204 114.554 -0.076 0.000 2.916 51 T HA 0.433 4.783 4.350 -0.000 0.000 0.303 51 T C 0.313 174.973 174.700 -0.067 0.000 1.025 51 T CA 0.563 62.626 62.100 -0.062 0.000 1.142 51 T CB 0.886 69.726 68.868 -0.047 0.000 0.947 51 T HN 0.788 nan 8.240 nan 0.000 0.544 52 V N 0.439 120.324 119.914 -0.050 0.000 3.126 52 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 52 V C -0.831 175.255 176.094 -0.013 0.000 1.138 52 V CA -1.354 60.923 62.300 -0.039 0.000 1.034 52 V CB 2.327 34.128 31.823 -0.037 0.000 1.075 52 V HN 0.648 nan 8.190 nan 0.000 0.442 53 D N 1.302 121.706 120.400 0.006 0.000 2.274 53 D HA 0.595 5.235 4.640 -0.000 0.000 0.239 53 D C -0.889 175.424 176.300 0.021 0.000 1.104 53 D CA 0.018 54.041 54.000 0.037 0.000 0.840 53 D CB 1.335 42.202 40.800 0.112 0.000 1.100 53 D HN 0.852 nan 8.370 nan 0.000 0.477 54 L N 3.670 124.900 121.223 0.011 0.000 2.406 54 L HA 0.328 4.668 4.340 -0.000 0.000 0.270 54 L C -0.953 175.919 176.870 0.003 0.000 0.982 54 L CA -0.585 54.258 54.840 0.005 0.000 0.843 54 L CB 1.188 43.246 42.059 -0.002 0.000 1.225 54 L HN 0.375 nan 8.230 nan 0.000 0.412 55 D N 4.518 124.921 120.400 0.006 0.000 2.697 55 D HA -0.196 4.444 4.640 -0.000 0.000 0.235 55 D C 1.065 177.365 176.300 -0.000 0.000 1.167 55 D CA 1.656 55.657 54.000 0.002 0.000 0.656 55 D CB -0.891 39.908 40.800 -0.002 0.000 1.025 55 D HN 1.166 nan 8.370 nan 0.000 0.419 56 G N -1.228 107.574 108.800 0.003 0.000 2.148 56 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 56 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 56 G C 0.302 175.196 174.900 -0.011 0.000 0.981 56 G CA 0.745 45.842 45.100 -0.006 0.000 0.670 56 G HN 0.475 nan 8.290 nan 0.000 0.528 57 M N 0.292 119.889 119.600 -0.006 0.000 2.591 57 M HA 0.508 4.988 4.480 -0.000 0.000 0.306 57 M C -0.166 176.129 176.300 -0.007 0.000 1.190 57 M CA -0.655 54.638 55.300 -0.011 0.000 0.889 57 M CB 2.383 34.975 32.600 -0.013 0.000 1.728 57 M HN -0.003 nan 8.290 nan 0.000 0.458 58 S N 1.733 117.425 115.700 -0.013 0.000 2.465 58 S HA 0.525 4.995 4.470 -0.000 0.000 0.279 58 S C -0.495 174.089 174.600 -0.027 0.000 1.201 58 S CA -0.690 57.501 58.200 -0.014 0.000 1.053 58 S CB 0.480 63.670 63.200 -0.016 0.000 0.953 58 S HN 0.428 nan 8.310 nan 0.000 0.488 59 V N 4.441 124.337 119.914 -0.030 0.000 2.656 59 V HA 0.330 4.450 4.120 -0.000 0.000 0.307 59 V C -0.189 175.874 176.094 -0.053 0.000 1.051 59 V CA -1.021 61.254 62.300 -0.043 0.000 0.893 59 V CB 2.014 33.814 31.823 -0.039 0.000 0.999 59 V HN 0.725 nan 8.190 nan 0.000 0.426 60 K N 2.380 122.740 120.400 -0.066 0.000 2.228 60 K HA 0.131 4.451 4.320 -0.000 0.000 0.284 60 K C 1.214 177.760 176.600 -0.089 0.000 1.088 60 K CA 0.169 56.411 56.287 -0.075 0.000 0.941 60 K CB 0.552 33.003 32.500 -0.082 0.000 1.158 60 K HN 0.861 nan 8.250 nan 0.000 0.438 61 S N 0.390 116.041 115.700 -0.082 0.000 2.547 61 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 61 S C 1.833 176.362 174.600 -0.119 0.000 0.980 61 S CA 0.597 58.746 58.200 -0.085 0.000 0.941 61 S CB -0.670 62.495 63.200 -0.060 0.000 0.763 61 S HN 0.804 nan 8.310 nan 0.000 0.532 62 C N 0.175 119.396 119.300 -0.132 0.000 2.576 62 C HA 0.329 4.789 4.460 -0.000 0.000 0.267 62 C C 1.357 176.241 174.990 -0.178 0.000 1.364 62 C CA -0.026 58.896 59.018 -0.161 0.000 1.723 62 C CB -1.805 25.857 27.740 -0.129 0.000 1.778 62 C HN 0.467 nan 8.230 nan 0.000 0.572 63 T N 1.054 115.497 114.554 -0.185 0.000 3.355 63 T HA 0.427 4.777 4.350 -0.000 0.000 0.276 63 T C -0.438 174.095 174.700 -0.278 0.000 1.003 63 T CA 0.190 62.157 62.100 -0.222 0.000 0.943 63 T CB -0.264 68.507 68.868 -0.163 0.000 1.158 63 T HN 0.674 nan 8.240 nan 0.000 0.513 64 M N 1.083 120.484 119.600 -0.332 0.000 2.413 64 M HA 0.536 5.016 4.480 -0.000 0.000 0.287 64 M C -1.834 174.259 176.300 -0.346 0.000 1.186 64 M CA -0.787 54.324 55.300 -0.314 0.000 0.927 64 M CB 1.719 34.234 32.600 -0.141 0.000 1.715 64 M HN -0.026 nan 8.290 nan 0.000 0.478 65 F N 1.778 121.713 119.950 -0.025 0.000 2.375 65 F HA 0.509 5.036 4.527 -0.000 0.000 0.333 65 F C 1.364 177.127 175.800 -0.062 0.000 1.104 65 F CA 0.231 58.213 58.000 -0.029 0.000 1.149 65 F CB 1.032 40.014 39.000 -0.030 0.000 1.190 65 F HN 0.802 nan 8.300 nan 0.000 0.533 66 A N 1.883 124.764 122.820 0.102 0.000 1.948 66 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 66 A C 2.186 179.683 177.584 -0.144 0.000 1.177 66 A CA 2.422 54.387 52.037 -0.119 0.000 0.636 66 A CB -1.340 17.435 19.000 -0.376 0.000 0.815 66 A HN 0.784 nan 8.150 nan 0.000 0.449 67 V N -2.495 117.379 119.914 -0.067 0.000 2.594 67 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 67 V C 2.003 178.081 176.094 -0.026 0.000 1.069 67 V CA 2.239 64.495 62.300 -0.073 0.000 1.082 67 V CB -1.235 30.551 31.823 -0.062 0.000 0.680 67 V HN 0.637 nan 8.190 nan 0.000 0.469 68 Q N 0.943 120.764 119.800 0.035 0.000 2.291 68 Q HA 0.142 4.482 4.340 -0.000 0.000 0.205 68 Q C 2.169 178.163 176.000 -0.009 0.000 0.970 68 Q CA 1.378 57.197 55.803 0.027 0.000 0.876 68 Q CB -0.298 28.474 28.738 0.057 0.000 0.935 68 Q HN 0.779 nan 8.270 nan 0.000 0.455 69 A N 0.944 123.744 122.820 -0.033 0.000 2.278 69 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 69 A C 0.455 178.006 177.584 -0.056 0.000 1.213 69 A CA -0.335 51.678 52.037 -0.039 0.000 0.840 69 A CB -0.180 18.800 19.000 -0.033 0.000 0.866 69 A HN 0.153 nan 8.150 nan 0.000 0.489 70 N N 0.688 119.345 118.700 -0.072 0.000 2.411 70 N HA 0.225 4.965 4.740 -0.000 0.000 0.261 70 N C 1.290 176.775 175.510 -0.042 0.000 1.248 70 N CA 1.599 54.604 53.050 -0.076 0.000 0.885 70 N CB 0.255 38.697 38.487 -0.074 0.000 1.062 70 N HN 0.608 nan 8.380 nan 0.000 0.471 71 G N 1.184 109.963 108.800 -0.035 0.000 2.179 71 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 71 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 71 G C 0.339 175.233 174.900 -0.009 0.000 0.977 71 G CA 0.579 45.669 45.100 -0.017 0.000 0.641 71 G HN 0.956 nan 8.290 nan 0.000 0.533 72 A N -0.325 122.489 122.820 -0.009 0.000 2.296 72 A HA 0.778 5.098 4.320 -0.000 0.000 0.264 72 A C 0.762 178.349 177.584 0.006 0.000 1.097 72 A CA 0.967 53.003 52.037 -0.002 0.000 0.811 72 A CB 0.921 19.920 19.000 -0.002 0.000 1.072 72 A HN 1.592 nan 8.150 nan 0.000 0.495 73 S N -0.011 115.692 115.700 0.006 0.000 2.530 73 S HA 0.618 5.088 4.470 -0.000 0.000 0.322 73 S C -0.753 173.853 174.600 0.010 0.000 1.085 73 S CA -0.518 57.686 58.200 0.007 0.000 1.096 73 S CB -0.243 62.958 63.200 0.002 0.000 0.988 73 S HN 0.452 nan 8.310 nan 0.000 0.466 74 I N 3.970 124.548 120.570 0.014 0.000 2.441 74 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 74 I C -0.127 175.989 176.117 -0.001 0.000 0.994 74 I CA -0.562 60.746 61.300 0.013 0.000 1.144 74 I CB 2.427 40.443 38.000 0.027 0.000 1.314 74 I HN 0.461 nan 8.210 nan 0.000 0.445 75 T N 3.377 117.925 114.554 -0.010 0.000 2.797 75 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 75 T C 0.070 174.738 174.700 -0.054 0.000 0.991 75 T CA -0.650 61.426 62.100 -0.040 0.000 0.979 75 T CB 1.627 70.462 68.868 -0.056 0.000 0.943 75 T HN 0.757 nan 8.240 nan 0.000 0.444 76 T N -0.395 114.117 114.554 -0.070 0.000 2.905 76 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 76 T C 1.296 175.924 174.700 -0.121 0.000 1.031 76 T CA -0.819 61.226 62.100 -0.092 0.000 1.002 76 T CB 0.760 69.577 68.868 -0.084 0.000 1.200 76 T HN 0.222 nan 8.240 nan 0.000 0.560 77 I N 0.958 121.443 120.570 -0.142 0.000 2.361 77 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 77 I C 2.086 178.128 176.117 -0.125 0.000 1.133 77 I CA 1.564 62.771 61.300 -0.154 0.000 1.413 77 I CB -0.770 37.120 38.000 -0.183 0.000 1.073 77 I HN 0.773 nan 8.210 nan 0.000 0.424 78 E N 0.110 120.249 120.200 -0.101 0.000 2.265 78 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 78 E C 2.121 178.687 176.600 -0.057 0.000 0.996 78 E CA 1.096 57.455 56.400 -0.069 0.000 0.832 78 E CB -0.606 29.062 29.700 -0.052 0.000 0.756 78 E HN 0.583 nan 8.360 nan 0.000 0.491 79 G N -0.434 108.321 108.800 -0.074 0.000 2.985 79 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.209 79 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.209 79 G C 1.245 176.081 174.900 -0.107 0.000 1.165 79 G CA -0.045 45.010 45.100 -0.075 0.000 0.776 79 G HN 0.054 nan 8.290 nan 0.000 0.541 80 M N 1.015 120.538 119.600 -0.127 0.000 2.287 80 M HA 0.250 4.730 4.480 -0.000 0.000 0.266 80 M C 1.754 177.998 176.300 -0.094 0.000 1.079 80 M CA 0.045 55.251 55.300 -0.156 0.000 1.146 80 M CB -0.673 31.820 32.600 -0.178 0.000 1.374 80 M HN 0.194 nan 8.290 nan 0.000 0.435 81 A N 0.898 123.680 122.820 -0.064 0.000 2.425 81 A HA 0.519 4.839 4.320 -0.000 0.000 0.242 81 A C 0.503 178.072 177.584 -0.026 0.000 1.077 81 A CA 0.045 52.061 52.037 -0.035 0.000 0.781 81 A CB -0.012 18.973 19.000 -0.025 0.000 1.020 81 A HN 0.426 nan 8.150 nan 0.000 0.494 82 A N 1.997 124.810 122.820 -0.012 0.000 2.346 82 A HA 0.529 4.849 4.320 -0.000 0.000 0.252 82 A C -1.406 176.176 177.584 -0.002 0.000 1.089 82 A CA -0.911 51.122 52.037 -0.007 0.000 0.797 82 A CB -0.497 18.504 19.000 0.002 0.000 1.047 82 A HN 0.588 nan 8.150 nan 0.000 0.494 83 P HA -0.080 nan 4.420 nan 0.000 0.226 83 P C 0.259 177.565 177.300 0.009 0.000 1.153 83 P CA 1.449 64.554 63.100 0.008 0.000 0.777 83 P CB 0.006 31.711 31.700 0.008 0.000 0.794 84 D N -1.982 118.423 120.400 0.007 0.000 2.340 84 D HA 0.106 4.746 4.640 -0.000 0.000 0.220 84 D C 1.459 177.763 176.300 0.007 0.000 1.039 84 D CA 0.510 54.515 54.000 0.008 0.000 0.866 84 D CB -0.754 40.051 40.800 0.008 0.000 0.913 84 D HN 0.199 nan 8.370 nan 0.000 0.523 85 G N -0.573 108.231 108.800 0.006 0.000 2.234 85 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 85 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 85 G C 0.516 175.419 174.900 0.005 0.000 0.997 85 G CA 0.176 45.279 45.100 0.004 0.000 0.623 85 G HN 0.450 nan 8.290 nan 0.000 0.514 86 T N 2.862 117.421 114.554 0.008 0.000 2.908 86 T HA 0.417 4.767 4.350 -0.000 0.000 0.301 86 T C 1.067 175.774 174.700 0.012 0.000 1.019 86 T CA 0.056 62.164 62.100 0.014 0.000 1.152 86 T CB 0.700 69.579 68.868 0.017 0.000 0.966 86 T HN 0.367 nan 8.240 nan 0.000 0.540 87 L N 3.283 124.517 121.223 0.018 0.000 2.456 87 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 87 L C 1.431 178.318 176.870 0.028 0.000 1.189 87 L CA -0.582 54.268 54.840 0.017 0.000 0.846 87 L CB 0.292 42.367 42.059 0.026 0.000 1.111 87 L HN 0.794 nan 8.230 nan 0.000 0.475 88 S N 1.848 117.558 115.700 0.017 0.000 2.580 88 S HA 0.135 4.605 4.470 -0.000 0.000 0.266 88 S C 1.182 175.829 174.600 0.079 0.000 1.354 88 S CA -0.126 58.096 58.200 0.035 0.000 1.008 88 S CB 1.238 64.444 63.200 0.010 0.000 0.898 88 S HN 0.707 nan 8.310 nan 0.000 0.555 89 A N 1.373 124.255 122.820 0.104 0.000 1.908 89 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 89 A C 2.206 179.913 177.584 0.204 0.000 1.181 89 A CA 1.563 53.695 52.037 0.158 0.000 0.627 89 A CB -1.065 18.017 19.000 0.137 0.000 0.818 89 A HN 0.835 nan 8.150 nan 0.000 0.445 90 L N -1.065 120.264 121.223 0.175 0.000 2.056 90 L HA -0.254 4.086 4.340 -0.000 0.000 0.207 90 L C 2.937 179.934 176.870 0.212 0.000 1.078 90 L CA 1.657 56.635 54.840 0.229 0.000 0.749 90 L CB -0.529 41.628 42.059 0.162 0.000 0.901 90 L HN 0.480 nan 8.230 nan 0.000 0.433 91 Q N -0.456 119.390 119.800 0.076 0.000 2.050 91 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 91 Q C 2.138 178.195 176.000 0.095 0.000 0.980 91 Q CA 1.915 57.739 55.803 0.036 0.000 0.840 91 Q CB -0.165 28.565 28.738 -0.013 0.000 0.898 91 Q HN 0.468 nan 8.270 nan 0.000 0.424 92 E N 0.036 120.294 120.200 0.096 0.000 2.051 92 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 92 E C 2.050 178.629 176.600 -0.035 0.000 0.991 92 E CA 1.178 57.617 56.400 0.066 0.000 0.799 92 E CB -0.256 29.520 29.700 0.126 0.000 0.748 92 E HN 0.411 nan 8.360 nan 0.000 0.449 93 G N 0.142 108.960 108.800 0.029 0.000 2.440 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 93 G C 1.265 176.090 174.900 -0.125 0.000 1.154 93 G CA 0.760 45.749 45.100 -0.185 0.000 0.767 93 G HN 0.247 nan 8.290 nan 0.000 0.552 94 F N 0.635 120.535 119.950 -0.084 0.000 2.171 94 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 94 F C 2.727 178.488 175.800 -0.064 0.000 1.090 94 F CA 1.478 59.444 58.000 -0.057 0.000 1.293 94 F CB -0.236 38.749 39.000 -0.025 0.000 1.013 94 F HN 0.064 nan 8.300 nan 0.000 0.486 95 R N -0.391 120.161 120.500 0.087 0.000 2.062 95 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 95 R C 2.199 178.469 176.300 -0.049 0.000 1.128 95 R CA 1.325 57.445 56.100 0.032 0.000 0.960 95 R CB -0.144 30.170 30.300 0.022 0.000 0.855 95 R HN 0.078 nan 8.270 nan 0.000 0.432 96 M N -0.133 119.357 119.600 -0.183 0.000 2.213 96 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 96 M C 1.622 177.807 176.300 -0.191 0.000 1.062 96 M CA 1.354 56.503 55.300 -0.252 0.000 1.105 96 M CB -0.296 31.965 32.600 -0.565 0.000 1.385 96 M HN 0.232 nan 8.290 nan 0.000 0.417 97 M N -1.607 117.868 119.600 -0.207 0.000 2.428 97 M HA 0.061 4.541 4.480 -0.000 0.000 0.239 97 M C -0.032 176.257 176.300 -0.018 0.000 1.121 97 M CA 0.213 55.441 55.300 -0.120 0.000 1.019 97 M CB -1.385 31.113 32.600 -0.170 0.000 1.485 97 M HN 0.360 nan 8.290 nan 0.000 0.484 98 H N 0.601 119.606 119.070 -0.108 0.000 2.748 98 H HA -0.131 4.425 4.556 -0.000 0.000 0.322 98 H C 0.896 176.175 175.328 -0.082 0.000 1.208 98 H CA 0.610 56.617 56.048 -0.067 0.000 1.151 98 H CB -1.654 28.078 29.762 -0.051 0.000 1.505 98 H HN 0.491 nan 8.280 nan 0.000 0.429 99 G N 0.687 109.374 108.800 -0.189 0.000 3.314 99 G HA2 0.434 4.394 3.960 -0.000 0.000 0.238 99 G HA3 0.434 4.394 3.960 -0.000 0.000 0.238 99 G C 0.385 175.244 174.900 -0.069 0.000 1.184 99 G CA 0.284 45.208 45.100 -0.293 0.000 0.806 99 G HN 0.655 nan 8.290 nan 0.000 0.536 100 L N -4.993 116.185 121.223 -0.076 0.000 2.540 100 L HA 0.721 5.061 4.340 -0.000 0.000 0.256 100 L C -0.200 176.642 176.870 -0.047 0.000 1.001 100 L CA -1.084 53.759 54.840 0.005 0.000 0.843 100 L CB 1.464 43.607 42.059 0.140 0.000 1.436 100 L HN -0.057 nan 8.230 nan 0.000 0.410 101 Q N 0.453 120.252 119.800 -0.003 0.000 2.125 101 Q HA 0.111 4.451 4.340 -0.000 0.000 0.164 101 Q C 1.686 177.721 176.000 0.058 0.000 0.559 101 Q CA 0.718 56.549 55.803 0.047 0.000 0.782 101 Q CB 0.391 29.136 28.738 0.011 0.000 1.078 101 Q HN 0.955 nan 8.270 nan 0.000 0.431 102 C N 0.123 119.449 119.300 0.043 0.000 2.456 102 C HA 0.428 4.888 4.460 -0.000 0.000 0.279 102 C C 1.702 176.748 174.990 0.094 0.000 1.427 102 C CA 0.457 59.506 59.018 0.052 0.000 1.778 102 C CB -0.981 26.775 27.740 0.027 0.000 1.842 102 C HN 0.868 nan 8.230 nan 0.000 0.531 103 G N -0.757 108.107 108.800 0.107 0.000 2.179 103 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.260 103 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.260 103 G C 0.420 175.435 174.900 0.193 0.000 0.977 103 G CA 0.661 45.838 45.100 0.128 0.000 0.641 103 G HN 0.619 nan 8.290 nan 0.000 0.533 104 Y N 0.920 121.252 120.300 0.052 0.000 2.263 104 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 104 Y C 3.045 179.062 175.900 0.195 0.000 1.130 104 Y CA 2.342 60.480 58.100 0.063 0.000 1.179 104 Y CB -0.363 38.047 38.460 -0.082 0.000 0.998 104 Y HN 0.784 nan 8.280 nan 0.000 0.532 105 C N -1.823 117.581 119.300 0.173 0.000 2.500 105 C HA 0.042 4.502 4.460 -0.000 0.000 0.273 105 C C 2.300 177.306 174.990 0.026 0.000 1.428 105 C CA 0.754 59.826 59.018 0.091 0.000 1.766 105 C CB -1.447 26.357 27.740 0.107 0.000 1.817 105 C HN 0.451 nan 8.230 nan 0.000 0.543 106 T N 2.741 117.305 114.554 0.016 0.000 2.708 106 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 106 T C -0.283 174.296 174.700 -0.201 0.000 1.037 106 T CA 2.262 64.314 62.100 -0.081 0.000 1.146 106 T CB -1.277 67.561 68.868 -0.050 0.000 0.865 106 T HN 0.426 nan 8.240 nan 0.000 0.435 107 P HA -0.072 nan 4.420 nan 0.000 0.215 107 P C 1.754 178.932 177.300 -0.204 0.000 1.157 107 P CA 1.274 64.226 63.100 -0.247 0.000 0.874 107 P CB -0.468 31.022 31.700 -0.349 0.000 0.790 108 G N -1.339 107.363 108.800 -0.163 0.000 2.422 108 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 108 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 108 G C 1.495 176.355 174.900 -0.065 0.000 1.140 108 G CA 0.755 45.792 45.100 -0.105 0.000 0.775 108 G HN 0.163 nan 8.290 nan 0.000 0.545 109 M N 0.394 119.957 119.600 -0.061 0.000 2.132 109 M HA 0.223 4.703 4.480 -0.000 0.000 0.263 109 M C 2.291 178.543 176.300 -0.080 0.000 1.065 109 M CA 1.115 56.416 55.300 0.002 0.000 1.122 109 M CB -0.284 32.380 32.600 0.106 0.000 1.365 109 M HN 0.200 nan 8.290 nan 0.000 0.411 110 I N -0.872 119.522 120.570 -0.294 0.000 2.315 110 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 110 I C 1.908 177.961 176.117 -0.106 0.000 1.117 110 I CA 0.733 61.845 61.300 -0.312 0.000 1.404 110 I CB -0.353 37.361 38.000 -0.476 0.000 1.071 110 I HN 0.286 nan 8.210 nan 0.000 0.419 111 M N 0.046 119.587 119.600 -0.099 0.000 2.175 111 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 111 M C 2.343 178.667 176.300 0.040 0.000 1.063 111 M CA 1.539 56.822 55.300 -0.030 0.000 1.119 111 M CB -1.307 31.256 32.600 -0.061 0.000 1.377 111 M HN 0.115 nan 8.290 nan 0.000 0.415 112 R N 0.484 120.993 120.500 0.015 0.000 2.075 112 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 112 R C 2.083 178.418 176.300 0.058 0.000 1.126 112 R CA 2.098 58.216 56.100 0.030 0.000 0.963 112 R CB -0.772 29.539 30.300 0.019 0.000 0.858 112 R HN 0.260 nan 8.270 nan 0.000 0.435 113 S N -0.317 115.434 115.700 0.085 0.000 2.402 113 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 113 S C 1.591 176.265 174.600 0.123 0.000 1.021 113 S CA 1.281 59.553 58.200 0.120 0.000 0.974 113 S CB -0.539 62.780 63.200 0.198 0.000 0.800 113 S HN 0.622 nan 8.310 nan 0.000 0.484 114 H N 1.813 120.894 119.070 0.018 0.000 2.352 114 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 114 H C 2.284 177.618 175.328 0.010 0.000 1.097 114 H CA 2.030 58.084 56.048 0.010 0.000 1.311 114 H CB -0.076 29.678 29.762 -0.014 0.000 1.377 114 H HN 0.081 nan 8.280 nan 0.000 0.504 115 R N 0.249 120.703 120.500 -0.077 0.000 2.073 115 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 115 R C 2.319 178.573 176.300 -0.076 0.000 1.120 115 R CA 1.206 57.225 56.100 -0.136 0.000 0.967 115 R CB -1.100 29.172 30.300 -0.046 0.000 0.862 115 R HN 0.457 nan 8.270 nan 0.000 0.436 116 L N 0.357 121.569 121.223 -0.018 0.000 2.013 116 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 116 L C 1.787 178.655 176.870 -0.003 0.000 1.073 116 L CA 1.863 56.706 54.840 0.005 0.000 0.753 116 L CB -0.490 41.591 42.059 0.037 0.000 0.890 116 L HN 0.289 nan 8.230 nan 0.000 0.432 117 L N -1.236 119.983 121.223 -0.007 0.000 2.478 117 L HA -0.099 4.241 4.340 -0.000 0.000 0.223 117 L C 2.391 179.236 176.870 -0.042 0.000 1.140 117 L CA 0.488 55.325 54.840 -0.005 0.000 0.842 117 L CB -0.358 41.715 42.059 0.024 0.000 0.953 117 L HN 0.457 nan 8.230 nan 0.000 0.452 118 Q N -0.184 119.561 119.800 -0.092 0.000 2.163 118 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 118 Q C 1.852 177.820 176.000 -0.053 0.000 0.954 118 Q CA 0.942 56.689 55.803 -0.093 0.000 0.851 118 Q CB 0.129 28.771 28.738 -0.160 0.000 0.928 118 Q HN 0.514 nan 8.270 nan 0.000 0.459 119 E N 0.783 120.958 120.200 -0.042 0.000 2.110 119 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 119 E C 0.509 177.106 176.600 -0.006 0.000 0.988 119 E CA 0.682 57.071 56.400 -0.018 0.000 0.804 119 E CB 0.176 29.874 29.700 -0.004 0.000 0.745 119 E HN 0.039 nan 8.360 nan 0.000 0.458 120 N N -0.896 117.803 118.700 -0.002 0.000 2.664 120 N HA 0.109 4.849 4.740 -0.000 0.000 0.268 120 N C -2.581 172.933 175.510 0.006 0.000 1.222 120 N CA -1.603 51.451 53.050 0.006 0.000 0.805 120 N CB 1.245 39.743 38.487 0.018 0.000 1.399 120 N HN -0.263 nan 8.380 nan 0.000 0.547 121 P HA 0.093 nan 4.420 nan 0.000 0.226 121 P C -0.373 176.932 177.300 0.009 0.000 1.153 121 P CA 0.839 63.941 63.100 0.003 0.000 0.777 121 P CB 0.439 32.138 31.700 -0.002 0.000 0.794 122 S N 0.323 116.028 115.700 0.008 0.000 2.060 122 S HA 0.287 4.757 4.470 -0.000 0.000 0.156 122 S C -2.495 172.112 174.600 0.012 0.000 1.690 122 S CA -0.909 57.296 58.200 0.009 0.000 1.238 122 S CB 0.523 63.725 63.200 0.003 0.000 1.150 122 S HN 0.104 nan 8.310 nan 0.000 0.437 123 P HA 0.293 nan 4.420 nan 0.000 0.286 123 P C 0.185 177.498 177.300 0.022 0.000 1.261 123 P CA -0.291 62.824 63.100 0.024 0.000 0.821 123 P CB 0.817 32.539 31.700 0.036 0.000 1.013 124 T N -2.146 112.419 114.554 0.018 0.000 2.788 124 T HA 0.079 4.429 4.350 -0.000 0.000 0.287 124 T C 1.269 175.983 174.700 0.024 0.000 1.007 124 T CA -0.314 61.796 62.100 0.015 0.000 1.005 124 T CB 0.771 69.643 68.868 0.007 0.000 1.012 124 T HN 0.557 nan 8.240 nan 0.000 0.530 125 E N 0.575 120.788 120.200 0.021 0.000 2.085 125 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 125 E C 2.293 178.912 176.600 0.031 0.000 0.994 125 E CA 1.223 57.638 56.400 0.025 0.000 0.801 125 E CB -0.656 29.056 29.700 0.021 0.000 0.743 125 E HN 0.799 nan 8.360 nan 0.000 0.453 126 A N 0.974 123.809 122.820 0.024 0.000 1.902 126 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 126 A C 1.935 179.556 177.584 0.062 0.000 1.181 126 A CA 1.742 53.797 52.037 0.031 0.000 0.623 126 A CB -0.530 18.472 19.000 0.003 0.000 0.818 126 A HN 0.375 nan 8.150 nan 0.000 0.443 127 E N -0.409 119.821 120.200 0.051 0.000 2.106 127 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 127 E C 1.855 178.522 176.600 0.112 0.000 0.984 127 E CA 1.144 57.595 56.400 0.084 0.000 0.806 127 E CB -0.266 29.463 29.700 0.048 0.000 0.750 127 E HN 0.718 nan 8.360 nan 0.000 0.458 128 I N 0.754 121.369 120.570 0.075 0.000 2.163 128 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 128 I C 2.511 178.664 176.117 0.060 0.000 1.081 128 I CA 1.142 62.481 61.300 0.066 0.000 1.353 128 I CB -0.216 37.815 38.000 0.052 0.000 1.054 128 I HN 0.010 nan 8.210 nan 0.000 0.407 129 R N 0.051 120.582 120.500 0.052 0.000 2.083 129 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 129 R C 2.376 178.688 176.300 0.020 0.000 1.137 129 R CA 1.928 58.033 56.100 0.010 0.000 0.951 129 R CB -0.646 29.654 30.300 0.001 0.000 0.851 129 R HN 0.249 nan 8.270 nan 0.000 0.434 130 F N 0.985 120.908 119.950 -0.044 0.000 2.134 130 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 130 F C 2.203 177.987 175.800 -0.027 0.000 1.097 130 F CA 1.748 59.725 58.000 -0.038 0.000 1.264 130 F CB -0.589 38.395 39.000 -0.026 0.000 1.001 130 F HN 0.022 nan 8.300 nan 0.000 0.479 131 G N 0.661 109.498 108.800 0.063 0.000 2.470 131 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 131 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 131 G C 1.362 176.222 174.900 -0.067 0.000 1.121 131 G CA 0.980 46.078 45.100 -0.003 0.000 0.766 131 G HN 0.624 nan 8.290 nan 0.000 0.553 132 I N -2.067 118.463 120.570 -0.066 0.000 3.889 132 I HA 0.473 4.643 4.170 -0.000 0.000 0.332 132 I C 1.750 177.799 176.117 -0.113 0.000 1.493 132 I CA 0.014 61.283 61.300 -0.052 0.000 1.158 132 I CB 0.406 38.422 38.000 0.028 0.000 1.117 132 I HN -0.080 nan 8.210 nan 0.000 0.411 133 G N 1.421 110.094 108.800 -0.211 0.000 2.498 133 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 133 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 133 G C 1.357 176.167 174.900 -0.150 0.000 1.119 133 G CA 0.687 45.648 45.100 -0.232 0.000 0.766 133 G HN 0.583 nan 8.290 nan 0.000 0.552 134 G N -0.416 108.310 108.800 -0.123 0.000 2.985 134 G HA2 0.146 4.106 3.960 -0.000 0.000 0.209 134 G HA3 0.146 4.106 3.960 -0.000 0.000 0.209 134 G C 0.138 175.031 174.900 -0.011 0.000 1.165 134 G CA -0.436 44.624 45.100 -0.067 0.000 0.776 134 G HN 0.384 nan 8.290 nan 0.000 0.541 135 N N 0.119 118.827 118.700 0.013 0.000 2.443 135 N HA 0.513 5.253 4.740 -0.000 0.000 0.269 135 N C -0.784 174.822 175.510 0.160 0.000 0.985 135 N CA -0.413 52.683 53.050 0.077 0.000 0.921 135 N CB 2.302 40.843 38.487 0.090 0.000 1.195 135 N HN -0.051 nan 8.380 nan 0.000 0.492 136 L N 1.153 122.478 121.223 0.170 0.000 2.334 136 L HA 0.564 4.904 4.340 -0.000 0.000 0.277 136 L C -0.241 176.749 176.870 0.198 0.000 1.075 136 L CA -0.804 54.180 54.840 0.240 0.000 0.804 136 L CB 1.156 43.313 42.059 0.165 0.000 1.174 136 L HN 0.522 nan 8.230 nan 0.000 0.438 137 C N 3.363 122.744 119.300 0.134 0.000 2.498 137 C HA 0.450 4.910 4.460 -0.000 0.000 0.316 137 C C 1.321 176.221 174.990 -0.151 0.000 1.209 137 C CA -0.622 58.345 59.018 -0.085 0.000 1.518 137 C CB 1.584 29.158 27.740 -0.277 0.000 2.147 137 C HN 0.874 nan 8.230 nan 0.000 0.483 138 R N 2.303 122.757 120.500 -0.077 0.000 2.223 138 R HA 0.080 4.420 4.340 -0.000 0.000 0.198 138 R C 1.520 177.759 176.300 -0.102 0.000 0.984 138 R CA 0.967 57.025 56.100 -0.071 0.000 1.018 138 R CB -0.427 29.856 30.300 -0.029 0.000 0.945 138 R HN 0.889 nan 8.270 nan 0.000 0.479 139 C N -0.611 118.619 119.300 -0.117 0.000 2.518 139 C HA 0.053 4.513 4.460 -0.000 0.000 0.283 139 C C 2.503 177.405 174.990 -0.147 0.000 1.351 139 C CA 1.006 59.963 59.018 -0.102 0.000 1.745 139 C CB -0.406 27.291 27.740 -0.070 0.000 2.107 139 C HN 0.542 nan 8.230 nan 0.000 0.502 140 T N -2.300 112.117 114.554 -0.228 0.000 3.051 140 T HA 0.289 4.639 4.350 -0.000 0.000 0.255 140 T C 1.644 176.207 174.700 -0.229 0.000 1.085 140 T CA 1.241 63.197 62.100 -0.241 0.000 1.109 140 T CB -0.265 68.445 68.868 -0.263 0.000 0.921 140 T HN 0.881 nan 8.240 nan 0.000 0.488 141 G N 0.986 109.600 108.800 -0.311 0.000 2.203 141 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 141 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 141 G C 0.566 175.435 174.900 -0.052 0.000 1.012 141 G CA 0.600 45.592 45.100 -0.180 0.000 0.749 141 G HN 0.670 nan 8.290 nan 0.000 0.512 142 Y N -3.133 117.151 120.300 -0.028 0.000 4.138 142 Y HA -0.401 4.149 4.550 -0.000 0.000 0.347 142 Y C 2.089 177.960 175.900 -0.049 0.000 1.116 142 Y CA 2.573 60.655 58.100 -0.030 0.000 2.132 142 Y CB -1.757 36.698 38.460 -0.008 0.000 0.967 142 Y HN 0.569 nan 8.280 nan 0.000 0.470 143 Q N 0.629 120.474 119.800 0.074 0.000 2.061 143 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 143 Q C 1.573 177.562 176.000 -0.018 0.000 0.984 143 Q CA 2.098 57.922 55.803 0.035 0.000 0.846 143 Q CB -0.129 28.622 28.738 0.023 0.000 0.902 143 Q HN 0.612 nan 8.270 nan 0.000 0.421 144 N N -0.031 118.627 118.700 -0.069 0.000 2.409 144 N HA -0.022 4.718 4.740 -0.000 0.000 0.179 144 N C 1.550 176.934 175.510 -0.209 0.000 1.032 144 N CA 0.719 53.696 53.050 -0.121 0.000 0.898 144 N CB -0.011 38.386 38.487 -0.150 0.000 0.971 144 N HN 0.350 nan 8.380 nan 0.000 0.441 145 I N 0.001 120.453 120.570 -0.196 0.000 2.179 145 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 145 I C 1.875 177.875 176.117 -0.195 0.000 1.088 145 I CA 0.770 61.894 61.300 -0.293 0.000 1.357 145 I CB -0.239 37.717 38.000 -0.073 0.000 1.051 145 I HN -0.084 nan 8.210 nan 0.000 0.409 146 V N 1.152 121.032 119.914 -0.056 0.000 2.332 146 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 146 V C 2.435 178.507 176.094 -0.036 0.000 1.055 146 V CA 1.880 64.168 62.300 -0.019 0.000 1.038 146 V CB -0.748 31.085 31.823 0.016 0.000 0.651 146 V HN 0.405 nan 8.190 nan 0.000 0.450 147 K N 0.311 120.679 120.400 -0.053 0.000 2.063 147 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 147 K C 2.333 178.912 176.600 -0.035 0.000 1.048 147 K CA 1.586 57.857 56.287 -0.027 0.000 0.928 147 K CB -0.492 31.992 32.500 -0.027 0.000 0.713 147 K HN 0.486 nan 8.250 nan 0.000 0.442 148 A N 1.552 124.263 122.820 -0.183 0.000 1.908 148 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 148 A C 2.156 179.724 177.584 -0.028 0.000 1.181 148 A CA 1.430 53.322 52.037 -0.240 0.000 0.627 148 A CB -0.633 17.888 19.000 -0.798 0.000 0.818 148 A HN 0.194 nan 8.150 nan 0.000 0.445 149 I N -0.667 119.882 120.570 -0.035 0.000 2.226 149 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 149 I C 2.785 178.961 176.117 0.099 0.000 1.100 149 I CA 1.542 62.896 61.300 0.090 0.000 1.374 149 I CB -0.455 37.599 38.000 0.089 0.000 1.057 149 I HN 0.430 nan 8.210 nan 0.000 0.413 150 Q N -0.352 119.492 119.800 0.074 0.000 2.124 150 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 150 Q C 2.175 178.232 176.000 0.095 0.000 0.977 150 Q CA 1.862 57.707 55.803 0.070 0.000 0.850 150 Q CB -0.309 28.461 28.738 0.052 0.000 0.901 150 Q HN 0.532 nan 8.270 nan 0.000 0.429 151 Y N 0.819 121.122 120.300 0.005 0.000 2.181 151 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 151 Y C 2.191 178.111 175.900 0.033 0.000 1.146 151 Y CA 1.359 59.468 58.100 0.015 0.000 1.164 151 Y CB -0.396 38.070 38.460 0.009 0.000 0.982 151 Y HN 0.072 nan 8.280 nan 0.000 0.515 152 A N 0.517 123.519 122.820 0.302 0.000 1.902 152 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 152 A C 2.430 180.068 177.584 0.090 0.000 1.181 152 A CA 1.869 54.039 52.037 0.221 0.000 0.623 152 A CB -1.510 17.634 19.000 0.241 0.000 0.818 152 A HN 0.605 nan 8.150 nan 0.000 0.443 153 A N -0.102 122.760 122.820 0.070 0.000 1.908 153 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 153 A C 2.495 180.073 177.584 -0.010 0.000 1.181 153 A CA 2.165 54.221 52.037 0.032 0.000 0.627 153 A CB -0.985 18.034 19.000 0.033 0.000 0.818 153 A HN 1.059 nan 8.150 nan 0.000 0.445 154 A N -0.452 122.338 122.820 -0.049 0.000 1.902 154 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 154 A C 2.116 179.633 177.584 -0.113 0.000 1.181 154 A CA 1.710 53.690 52.037 -0.095 0.000 0.623 154 A CB -0.329 18.580 19.000 -0.151 0.000 0.818 154 A HN 0.361 nan 8.150 nan 0.000 0.443 155 K N -0.150 120.163 120.400 -0.144 0.000 2.057 155 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 155 K C 1.856 178.437 176.600 -0.032 0.000 1.049 155 K CA 1.335 57.561 56.287 -0.102 0.000 0.931 155 K CB -0.598 31.855 32.500 -0.077 0.000 0.714 155 K HN 0.604 nan 8.250 nan 0.000 0.440 156 I N 1.870 122.438 120.570 -0.003 0.000 2.226 156 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 156 I C 1.417 177.534 176.117 -0.001 0.000 1.100 156 I CA 1.117 62.424 61.300 0.012 0.000 1.374 156 I CB -0.337 37.681 38.000 0.030 0.000 1.057 156 I HN 0.116 nan 8.210 nan 0.000 0.413 157 N N 0.908 119.601 118.700 -0.011 0.000 2.512 157 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 157 N C 1.693 177.192 175.510 -0.018 0.000 1.073 157 N CA 1.062 54.104 53.050 -0.013 0.000 0.911 157 N CB -0.292 38.186 38.487 -0.015 0.000 0.964 157 N HN 0.401 nan 8.380 nan 0.000 0.447 158 G N -0.335 108.450 108.800 -0.025 0.000 2.603 158 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.214 158 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.214 158 G C 1.560 176.451 174.900 -0.014 0.000 1.140 158 G CA 0.018 45.104 45.100 -0.024 0.000 0.800 158 G HN 0.121 nan 8.290 nan 0.000 0.533 159 V N 1.476 121.385 119.914 -0.008 0.000 2.261 159 V HA -0.024 4.096 4.120 -0.000 0.000 0.246 159 V C 0.171 176.265 176.094 -0.001 0.000 1.047 159 V CA 1.005 63.304 62.300 -0.001 0.000 1.015 159 V CB -1.362 30.465 31.823 0.007 0.000 0.642 159 V HN 0.270 nan 8.190 nan 0.000 0.446 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 160 P CB 0.000 31.699 31.700 -0.002 0.000 0.726