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 3qjg_1_H DATA FIRST_RESID 3 DATA SEQUENCE ENVLICLCGS VNSINISHYI IELKSKFDEV NVIASTNGRK FINGEILKQF DATA SEQUENCE CDNYYDEFED PFLNHVDIAN KHDKIIILPA TSNTINKIAN GICDNLLLTI DATA SEQUENCE CHTAFEKLSI FPNMNLRMWE NPVTQNNIRL LKDYGVSIYP ANISESYELA DATA SEQUENCE SKTFKKNVVA PEPYKVLEFI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.829 176.600 0.381 0.000 1.382 3 E CA 0.000 56.543 56.400 0.238 0.000 0.976 3 E CB 0.000 29.841 29.700 0.235 0.000 0.812 4 N N 1.648 120.516 118.700 0.280 0.000 2.361 4 N HA 0.517 5.257 4.740 -0.000 0.000 0.302 4 N C -1.421 174.171 175.510 0.136 0.000 1.074 4 N CA -0.533 52.647 53.050 0.217 0.000 0.850 4 N CB 2.315 40.830 38.487 0.048 0.000 1.228 4 N HN 0.203 nan 8.380 nan 0.000 0.491 5 V N 1.923 121.809 119.914 -0.046 0.000 2.604 5 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 5 V C -1.243 174.792 176.094 -0.098 0.000 1.043 5 V CA -0.849 61.274 62.300 -0.294 0.000 0.888 5 V CB 1.858 33.102 31.823 -0.965 0.000 0.995 5 V HN 0.515 nan 8.190 nan 0.000 0.429 6 L N 7.603 128.658 121.223 -0.281 0.000 2.296 6 L HA 0.655 4.995 4.340 -0.000 0.000 0.286 6 L C -0.568 176.204 176.870 -0.164 0.000 1.023 6 L CA 0.067 54.683 54.840 -0.373 0.000 0.812 6 L CB 1.355 42.992 42.059 -0.704 0.000 1.223 6 L HN 0.617 nan 8.230 nan 0.000 0.421 7 I N 4.741 125.262 120.570 -0.082 0.000 2.315 7 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 7 I C -0.697 175.414 176.117 -0.010 0.000 1.006 7 I CA -0.432 60.838 61.300 -0.049 0.000 1.265 7 I CB 1.040 39.016 38.000 -0.040 0.000 1.387 7 I HN 0.536 nan 8.210 nan 0.000 0.475 8 C N 7.463 126.755 119.300 -0.013 0.000 2.271 8 C HA 0.551 5.011 4.460 -0.000 0.000 0.323 8 C C 0.107 175.093 174.990 -0.006 0.000 1.245 8 C CA -0.761 58.264 59.018 0.012 0.000 1.548 8 C CB -0.086 27.663 27.740 0.015 0.000 2.214 8 C HN 0.583 nan 8.230 nan 0.000 0.477 9 L N 2.053 123.281 121.223 0.008 0.000 2.322 9 L HA 0.924 5.264 4.340 -0.000 0.000 0.279 9 L C -0.134 176.726 176.870 -0.017 0.000 1.036 9 L CA 0.079 54.901 54.840 -0.029 0.000 0.807 9 L CB 0.253 42.294 42.059 -0.029 0.000 1.226 9 L HN 0.555 nan 8.230 nan 0.000 0.433 10 C N 1.105 120.363 119.300 -0.070 0.000 2.656 10 C HA 0.778 5.238 4.460 -0.000 0.000 0.404 10 C C 1.198 176.077 174.990 -0.184 0.000 1.423 10 C CA -0.345 58.631 59.018 -0.070 0.000 1.784 10 C CB 1.497 29.201 27.740 -0.060 0.000 2.093 10 C HN 1.084 nan 8.230 nan 0.000 0.492 11 G N 1.254 109.950 108.800 -0.173 0.000 2.865 11 G HA2 0.436 4.396 3.960 -0.000 0.000 0.292 11 G HA3 0.436 4.396 3.960 -0.000 0.000 0.292 11 G C -0.198 174.130 174.900 -0.954 0.000 0.800 11 G CA 0.421 45.277 45.100 -0.408 0.000 1.838 11 G HN 0.700 nan 8.290 nan 0.000 0.535 12 S N 1.222 116.116 115.700 -1.344 0.000 2.540 12 S HA 0.296 4.766 4.470 -0.000 0.000 0.275 12 S C 1.129 175.239 174.600 -0.817 0.000 1.123 12 S CA -0.637 57.042 58.200 -0.868 0.000 0.907 12 S CB 1.872 64.829 63.200 -0.406 0.000 1.081 12 S HN 0.127 nan 8.310 nan 0.000 0.476 13 V N 4.158 123.875 119.914 -0.329 0.000 2.469 13 V HA -0.113 4.007 4.120 -0.000 0.000 0.251 13 V C 2.093 178.144 176.094 -0.071 0.000 1.064 13 V CA 1.791 64.076 62.300 -0.026 0.000 1.066 13 V CB -0.798 31.063 31.823 0.064 0.000 0.667 13 V HN 0.816 nan 8.190 nan 0.000 0.461 14 N N 0.150 118.773 118.700 -0.129 0.000 2.588 14 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 14 N C 1.877 177.317 175.510 -0.115 0.000 1.094 14 N CA 1.124 54.110 53.050 -0.106 0.000 0.921 14 N CB -0.207 38.203 38.487 -0.128 0.000 0.959 14 N HN 0.403 nan 8.380 nan 0.000 0.448 15 S N 0.422 116.036 115.700 -0.144 0.000 2.481 15 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 15 S C 1.772 176.357 174.600 -0.025 0.000 0.996 15 S CA 0.101 58.236 58.200 -0.108 0.000 0.942 15 S CB -0.080 63.050 63.200 -0.117 0.000 0.768 15 S HN 0.569 nan 8.310 nan 0.000 0.520 16 I N -0.736 119.841 120.570 0.012 0.000 3.176 16 I HA 0.086 4.256 4.170 -0.000 0.000 0.275 16 I C 0.614 176.761 176.117 0.049 0.000 1.298 16 I CA 0.998 62.321 61.300 0.038 0.000 1.445 16 I CB -0.459 37.574 38.000 0.055 0.000 1.075 16 I HN 0.078 nan 8.210 nan 0.000 0.482 17 N N 0.494 119.237 118.700 0.073 0.000 2.235 17 N HA 0.174 4.914 4.740 -0.000 0.000 0.209 17 N C 1.333 176.991 175.510 0.246 0.000 1.122 17 N CA -0.175 52.986 53.050 0.185 0.000 0.845 17 N CB 0.441 39.045 38.487 0.196 0.000 1.004 17 N HN 0.211 nan 8.380 nan 0.000 0.499 18 I N 0.985 121.614 120.570 0.099 0.000 2.614 18 I HA -0.207 3.963 4.170 -0.000 0.000 0.258 18 I C 2.296 178.434 176.117 0.033 0.000 1.189 18 I CA 0.974 62.328 61.300 0.090 0.000 1.462 18 I CB -0.321 37.668 38.000 -0.020 0.000 1.092 18 I HN 0.157 nan 8.210 nan 0.000 0.442 19 S N -0.396 115.205 115.700 -0.166 0.000 2.370 19 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 19 S C 2.136 176.433 174.600 -0.506 0.000 1.033 19 S CA 1.448 59.329 58.200 -0.532 0.000 1.011 19 S CB -0.942 61.659 63.200 -0.998 0.000 0.852 19 S HN 0.553 nan 8.310 nan 0.000 0.457 20 H N 0.231 119.156 119.070 -0.243 0.000 2.387 20 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 20 H C 2.023 177.194 175.328 -0.261 0.000 1.090 20 H CA 1.853 57.743 56.048 -0.264 0.000 1.332 20 H CB -0.577 29.003 29.762 -0.305 0.000 1.386 20 H HN 0.574 nan 8.280 nan 0.000 0.516 21 Y N 0.757 121.038 120.300 -0.033 0.000 2.181 21 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 21 Y C 2.820 178.693 175.900 -0.046 0.000 1.146 21 Y CA 0.750 58.813 58.100 -0.062 0.000 1.164 21 Y CB -0.411 37.980 38.460 -0.115 0.000 0.982 21 Y HN 0.047 nan 8.280 nan 0.000 0.515 22 I N -0.378 120.238 120.570 0.077 0.000 2.179 22 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 22 I C 2.114 178.265 176.117 0.056 0.000 1.088 22 I CA 1.527 62.863 61.300 0.061 0.000 1.357 22 I CB -0.498 37.537 38.000 0.058 0.000 1.051 22 I HN 0.175 nan 8.210 nan 0.000 0.409 23 I N 0.440 121.000 120.570 -0.016 0.000 2.163 23 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 23 I C 2.604 178.744 176.117 0.038 0.000 1.085 23 I CA 1.395 62.701 61.300 0.011 0.000 1.347 23 I CB -0.376 37.588 38.000 -0.060 0.000 1.044 23 I HN 0.229 nan 8.210 nan 0.000 0.408 24 E N 0.463 120.673 120.200 0.018 0.000 2.106 24 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 24 E C 2.328 178.987 176.600 0.097 0.000 0.984 24 E CA 1.098 57.520 56.400 0.037 0.000 0.806 24 E CB -0.248 29.448 29.700 -0.007 0.000 0.750 24 E HN 0.507 nan 8.360 nan 0.000 0.458 25 L N 0.848 122.153 121.223 0.136 0.000 2.217 25 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 25 L C 2.211 179.254 176.870 0.289 0.000 1.107 25 L CA 0.752 55.742 54.840 0.251 0.000 0.783 25 L CB -0.148 42.040 42.059 0.215 0.000 0.919 25 L HN -0.070 nan 8.230 nan 0.000 0.442 26 K N -0.376 120.135 120.400 0.184 0.000 2.442 26 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 26 K C 2.073 178.742 176.600 0.115 0.000 1.042 26 K CA 0.597 56.981 56.287 0.162 0.000 0.958 26 K CB -0.024 32.550 32.500 0.125 0.000 0.766 26 K HN 0.211 nan 8.250 nan 0.000 0.474 27 S N 0.755 116.510 115.700 0.092 0.000 2.453 27 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 27 S C 1.738 176.341 174.600 0.005 0.000 1.005 27 S CA 0.958 59.186 58.200 0.046 0.000 0.949 27 S CB 0.194 63.417 63.200 0.039 0.000 0.774 27 S HN 0.303 nan 8.310 nan 0.000 0.510 28 K N -0.701 119.691 120.400 -0.013 0.000 2.474 28 K HA 0.227 4.547 4.320 -0.000 0.000 0.204 28 K C -0.837 175.498 176.600 -0.442 0.000 1.220 28 K CA 0.107 56.255 56.287 -0.232 0.000 0.966 28 K CB 0.496 32.795 32.500 -0.336 0.000 1.049 28 K HN 0.210 nan 8.250 nan 0.000 0.554 29 F N 1.158 121.144 119.950 0.060 0.000 2.538 29 F HA 0.262 4.789 4.527 -0.000 0.000 0.325 29 F C 1.134 176.970 175.800 0.060 0.000 1.066 29 F CA -0.921 57.118 58.000 0.067 0.000 0.946 29 F CB 1.542 40.594 39.000 0.087 0.000 1.199 29 F HN -0.150 nan 8.300 nan 0.000 0.473 30 D N 0.573 121.110 120.400 0.228 0.000 2.075 30 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 30 D C -0.041 176.350 176.300 0.152 0.000 0.985 30 D CA 1.440 55.527 54.000 0.145 0.000 0.834 30 D CB 0.048 40.912 40.800 0.106 0.000 0.987 30 D HN 0.564 nan 8.370 nan 0.000 0.452 31 E N 0.447 120.747 120.200 0.167 0.000 2.166 31 E HA 0.405 4.755 4.350 -0.000 0.000 0.275 31 E C -0.951 175.754 176.600 0.175 0.000 0.941 31 E CA -0.417 56.069 56.400 0.144 0.000 0.784 31 E CB 2.795 32.562 29.700 0.111 0.000 1.115 31 E HN -0.184 nan 8.360 nan 0.000 0.399 32 V N 3.898 123.898 119.914 0.145 0.000 2.334 32 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 32 V C -0.327 175.830 176.094 0.106 0.000 1.016 32 V CA -0.692 61.675 62.300 0.112 0.000 0.832 32 V CB 0.875 32.764 31.823 0.109 0.000 0.999 32 V HN 0.654 nan 8.190 nan 0.000 0.439 33 N N 2.699 121.474 118.700 0.124 0.000 2.471 33 N HA 0.862 5.602 4.740 -0.000 0.000 0.288 33 N C -1.326 174.226 175.510 0.071 0.000 1.220 33 N CA -0.785 52.324 53.050 0.099 0.000 0.893 33 N CB 2.514 41.154 38.487 0.256 0.000 1.256 33 N HN 0.400 nan 8.380 nan 0.000 0.534 34 V N 1.030 120.998 119.914 0.089 0.000 2.932 34 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 34 V C -0.891 175.336 176.094 0.221 0.000 1.147 34 V CA -0.686 61.710 62.300 0.159 0.000 0.951 34 V CB 1.982 33.933 31.823 0.213 0.000 1.031 34 V HN 0.583 nan 8.190 nan 0.000 0.426 35 I N 2.282 122.965 120.570 0.188 0.000 2.802 35 I HA 0.890 5.060 4.170 -0.000 0.000 0.298 35 I C -0.446 175.759 176.117 0.146 0.000 1.176 35 I CA -0.496 60.884 61.300 0.133 0.000 1.025 35 I CB 2.114 40.182 38.000 0.114 0.000 1.243 35 I HN 0.835 nan 8.210 nan 0.000 0.424 36 A N 4.169 127.082 122.820 0.156 0.000 2.354 36 A HA 0.748 5.068 4.320 -0.000 0.000 0.321 36 A C -0.294 177.359 177.584 0.115 0.000 1.125 36 A CA -0.344 51.787 52.037 0.157 0.000 0.799 36 A CB 1.423 20.565 19.000 0.237 0.000 1.293 36 A HN 0.785 nan 8.150 nan 0.000 0.452 37 S N 0.408 116.168 115.700 0.101 0.000 2.593 37 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 37 S C 1.074 175.753 174.600 0.130 0.000 1.334 37 S CA 0.536 58.797 58.200 0.101 0.000 1.015 37 S CB 0.403 63.651 63.200 0.079 0.000 0.912 37 S HN 0.719 nan 8.310 nan 0.000 0.541 38 T N 2.450 117.097 114.554 0.156 0.000 2.665 38 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 38 T C 1.557 176.332 174.700 0.124 0.000 1.035 38 T CA 1.892 64.111 62.100 0.198 0.000 1.151 38 T CB -0.652 68.369 68.868 0.256 0.000 0.862 38 T HN 0.682 nan 8.240 nan 0.000 0.438 39 N N 0.887 119.668 118.700 0.134 0.000 2.331 39 N HA 0.020 4.760 4.740 -0.000 0.000 0.180 39 N C 2.166 177.835 175.510 0.266 0.000 1.019 39 N CA 0.909 54.054 53.050 0.158 0.000 0.881 39 N CB -0.709 37.877 38.487 0.164 0.000 0.972 39 N HN 0.516 nan 8.380 nan 0.000 0.435 40 G N 1.374 110.311 108.800 0.229 0.000 2.450 40 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 40 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 40 G C 1.700 176.776 174.900 0.293 0.000 1.130 40 G CA 0.408 45.678 45.100 0.283 0.000 0.760 40 G HN 0.316 nan 8.290 nan 0.000 0.557 41 R N 0.804 121.389 120.500 0.141 0.000 2.120 41 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 41 R C 2.527 178.838 176.300 0.019 0.000 1.123 41 R CA 1.543 57.680 56.100 0.062 0.000 0.975 41 R CB -0.241 30.007 30.300 -0.086 0.000 0.866 41 R HN 0.561 nan 8.270 nan 0.000 0.446 42 K N -0.242 120.138 120.400 -0.034 0.000 2.442 42 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 42 K C 0.980 177.447 176.600 -0.222 0.000 1.042 42 K CA 1.211 57.394 56.287 -0.174 0.000 0.958 42 K CB 0.001 32.328 32.500 -0.287 0.000 0.766 42 K HN 0.122 nan 8.250 nan 0.000 0.474 43 F N 1.362 121.295 119.950 -0.029 0.000 2.698 43 F HA 0.204 4.731 4.527 -0.000 0.000 0.295 43 F C 0.906 176.687 175.800 -0.033 0.000 1.124 43 F CA -0.699 57.285 58.000 -0.027 0.000 1.426 43 F CB 0.174 39.161 39.000 -0.021 0.000 1.120 43 F HN 0.049 nan 8.300 nan 0.000 0.583 44 I N -3.315 117.329 120.570 0.123 0.000 3.170 44 I HA 0.462 4.632 4.170 -0.000 0.000 0.312 44 I C -0.711 175.387 176.117 -0.033 0.000 1.085 44 I CA -1.530 59.792 61.300 0.037 0.000 0.999 44 I CB 1.065 39.075 38.000 0.016 0.000 1.233 44 I HN -0.246 nan 8.210 nan 0.000 0.467 45 N N 1.157 119.812 118.700 -0.075 0.000 2.531 45 N HA 0.372 5.112 4.740 -0.000 0.000 0.268 45 N C 0.738 176.134 175.510 -0.190 0.000 1.023 45 N CA -0.048 52.945 53.050 -0.095 0.000 0.896 45 N CB 1.701 40.158 38.487 -0.050 0.000 1.233 45 N HN 0.995 nan 8.380 nan 0.000 0.512 46 G N 2.285 110.926 108.800 -0.265 0.000 2.442 46 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 46 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 46 G C 1.044 175.758 174.900 -0.310 0.000 1.141 46 G CA 0.673 45.461 45.100 -0.521 0.000 0.763 46 G HN 0.599 nan 8.290 nan 0.000 0.554 47 E N 0.251 120.364 120.200 -0.145 0.000 2.107 47 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 47 E C 2.608 179.152 176.600 -0.094 0.000 0.982 47 E CA 0.209 56.555 56.400 -0.091 0.000 0.809 47 E CB -0.106 29.561 29.700 -0.055 0.000 0.756 47 E HN 0.315 nan 8.360 nan 0.000 0.459 48 I N 1.283 121.808 120.570 -0.075 0.000 2.286 48 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 48 I C 2.448 178.588 176.117 0.040 0.000 1.115 48 I CA 1.011 62.304 61.300 -0.013 0.000 1.392 48 I CB -0.911 37.110 38.000 0.035 0.000 1.065 48 I HN 0.099 nan 8.210 nan 0.000 0.418 49 L N 0.088 121.285 121.223 -0.044 0.000 2.141 49 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 49 L C 2.359 179.237 176.870 0.014 0.000 1.094 49 L CA 1.127 55.964 54.840 -0.004 0.000 0.763 49 L CB -0.482 41.447 42.059 -0.217 0.000 0.908 49 L HN 0.188 nan 8.230 nan 0.000 0.437 50 K N -0.488 119.871 120.400 -0.069 0.000 2.288 50 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 50 K C 1.984 178.508 176.600 -0.127 0.000 1.048 50 K CA 0.463 56.717 56.287 -0.056 0.000 0.956 50 K CB 0.024 32.500 32.500 -0.040 0.000 0.746 50 K HN 0.276 nan 8.250 nan 0.000 0.461 51 Q N -0.476 119.173 119.800 -0.252 0.000 2.297 51 Q HA -0.116 4.224 4.340 -0.000 0.000 0.208 51 Q C 1.184 176.743 176.000 -0.736 0.000 0.981 51 Q CA 1.455 56.929 55.803 -0.547 0.000 0.876 51 Q CB 0.038 28.264 28.738 -0.854 0.000 0.921 51 Q HN 0.373 nan 8.270 nan 0.000 0.446 52 F N -1.358 118.571 119.950 -0.036 0.000 2.581 52 F HA 0.085 4.612 4.527 -0.000 0.000 0.278 52 F C 1.359 177.155 175.800 -0.008 0.000 1.000 52 F CA -0.515 57.469 58.000 -0.027 0.000 1.230 52 F CB -0.278 38.696 39.000 -0.043 0.000 1.008 52 F HN -0.017 nan 8.300 nan 0.000 0.695 53 C N 0.671 120.068 119.300 0.161 0.000 2.422 53 C HA 0.394 4.854 4.460 -0.000 0.000 0.364 53 C C 1.440 176.461 174.990 0.052 0.000 1.251 53 C CA -0.564 58.518 59.018 0.105 0.000 2.441 53 C CB 1.194 28.994 27.740 0.100 0.000 2.393 53 C HN 0.419 nan 8.230 nan 0.000 0.606 54 D N 0.663 121.088 120.400 0.043 0.000 2.201 54 D HA 0.065 4.705 4.640 -0.000 0.000 0.209 54 D C -0.163 176.122 176.300 -0.025 0.000 0.961 54 D CA 1.415 55.426 54.000 0.019 0.000 0.861 54 D CB -0.018 40.806 40.800 0.040 0.000 0.997 54 D HN 0.711 nan 8.370 nan 0.000 0.486 55 N N -0.603 118.046 118.700 -0.084 0.000 2.295 55 N HA 0.166 4.906 4.740 -0.000 0.000 0.293 55 N C -1.453 173.895 175.510 -0.269 0.000 1.040 55 N CA -0.630 52.278 53.050 -0.235 0.000 0.840 55 N CB 1.868 40.070 38.487 -0.475 0.000 1.468 55 N HN -0.064 nan 8.380 nan 0.000 0.478 56 Y N 2.678 122.809 120.300 -0.282 0.000 2.417 56 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 56 Y C -1.352 174.463 175.900 -0.142 0.000 0.961 56 Y CA -1.112 56.886 58.100 -0.171 0.000 1.215 56 Y CB 0.053 38.482 38.460 -0.051 0.000 1.120 56 Y HN 0.488 nan 8.280 nan 0.000 0.499 57 Y N 4.547 124.662 120.300 -0.308 0.000 2.393 57 Y HA 0.279 4.829 4.550 -0.000 0.000 0.338 57 Y C 0.143 175.705 175.900 -0.564 0.000 1.029 57 Y CA -0.445 57.474 58.100 -0.303 0.000 1.239 57 Y CB 0.645 39.032 38.460 -0.121 0.000 1.170 57 Y HN 0.520 nan 8.280 nan 0.000 0.515 58 D N 3.470 123.725 120.400 -0.242 0.000 2.420 58 D HA 0.086 4.726 4.640 -0.000 0.000 0.255 58 D C 0.648 176.982 176.300 0.056 0.000 1.185 58 D CA -0.538 53.351 54.000 -0.184 0.000 0.904 58 D CB 0.631 41.348 40.800 -0.139 0.000 1.102 58 D HN 0.789 nan 8.370 nan 0.000 0.534 59 E N 2.178 122.439 120.200 0.103 0.000 2.338 59 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 59 E C 0.917 177.578 176.600 0.101 0.000 1.007 59 E CA 0.595 57.046 56.400 0.085 0.000 0.849 59 E CB -0.227 29.483 29.700 0.017 0.000 0.774 59 E HN 0.400 nan 8.360 nan 0.000 0.506 60 F N 1.601 121.558 119.950 0.012 0.000 2.146 60 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 60 F C 2.558 178.383 175.800 0.041 0.000 1.096 60 F CA 1.420 59.437 58.000 0.029 0.000 1.275 60 F CB -0.003 39.021 39.000 0.039 0.000 1.008 60 F HN 0.089 nan 8.300 nan 0.000 0.480 61 E N 0.018 120.364 120.200 0.243 0.000 2.072 61 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 61 E C -0.187 176.486 176.600 0.123 0.000 0.985 61 E CA 1.231 57.724 56.400 0.156 0.000 0.801 61 E CB 0.058 29.837 29.700 0.132 0.000 0.750 61 E HN 0.111 nan 8.360 nan 0.000 0.452 62 D N -0.391 120.078 120.400 0.116 0.000 2.400 62 D HA 0.138 4.778 4.640 -0.000 0.000 0.272 62 D C -2.136 174.229 176.300 0.109 0.000 1.220 62 D CA -1.440 52.630 54.000 0.118 0.000 0.897 62 D CB 1.457 42.327 40.800 0.117 0.000 1.134 62 D HN 0.072 nan 8.370 nan 0.000 0.507 63 P HA -0.039 nan 4.420 nan 0.000 0.222 63 P C 0.731 177.990 177.300 -0.069 0.000 1.147 63 P CA 0.664 63.765 63.100 0.001 0.000 0.790 63 P CB 0.075 31.773 31.700 -0.003 0.000 0.780 64 F N -1.200 118.754 119.950 0.006 0.000 2.660 64 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 64 F C 0.873 176.685 175.800 0.020 0.000 1.132 64 F CA -0.454 57.553 58.000 0.012 0.000 1.372 64 F CB -0.743 38.263 39.000 0.009 0.000 1.003 64 F HN -0.229 nan 8.300 nan 0.000 0.524 65 L N 1.231 122.519 121.223 0.108 0.000 2.559 65 L HA -0.040 4.300 4.340 -0.000 0.000 0.274 65 L C 0.754 177.649 176.870 0.042 0.000 1.205 65 L CA 0.196 55.074 54.840 0.064 0.000 0.907 65 L CB 0.039 42.116 42.059 0.031 0.000 1.153 65 L HN 0.145 nan 8.230 nan 0.000 0.490 66 N N 3.110 121.823 118.700 0.021 0.000 2.420 66 N HA 0.004 4.744 4.740 -0.000 0.000 0.249 66 N C 1.202 176.658 175.510 -0.090 0.000 1.033 66 N CA -0.435 52.610 53.050 -0.008 0.000 0.944 66 N CB 0.793 39.248 38.487 -0.054 0.000 1.113 66 N HN 0.624 nan 8.380 nan 0.000 0.502 67 H N 2.850 121.881 119.070 -0.063 0.000 2.390 67 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 67 H C 1.333 176.635 175.328 -0.042 0.000 1.106 67 H CA 1.310 57.319 56.048 -0.064 0.000 1.297 67 H CB -0.446 29.294 29.762 -0.037 0.000 1.375 67 H HN 0.271 nan 8.280 nan 0.000 0.509 68 V N 1.894 121.463 119.914 -0.575 0.000 2.548 68 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 68 V C 2.000 177.997 176.094 -0.162 0.000 1.055 68 V CA 1.920 64.031 62.300 -0.315 0.000 1.065 68 V CB -0.268 31.334 31.823 -0.368 0.000 0.681 68 V HN 0.331 nan 8.190 nan 0.000 0.462 69 D N 0.134 120.436 120.400 -0.163 0.000 2.137 69 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 69 D C 2.107 178.370 176.300 -0.062 0.000 0.970 69 D CA 1.056 55.003 54.000 -0.089 0.000 0.837 69 D CB -0.055 40.702 40.800 -0.072 0.000 0.981 69 D HN 0.372 nan 8.370 nan 0.000 0.475 70 I N 1.423 121.936 120.570 -0.095 0.000 2.286 70 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 70 I C 2.476 178.654 176.117 0.102 0.000 1.115 70 I CA 0.889 62.143 61.300 -0.077 0.000 1.392 70 I CB -0.158 37.645 38.000 -0.328 0.000 1.065 70 I HN -0.089 nan 8.210 nan 0.000 0.418 71 A N 1.063 123.907 122.820 0.039 0.000 1.877 71 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 71 A C 2.045 179.684 177.584 0.092 0.000 1.186 71 A CA 2.158 54.244 52.037 0.082 0.000 0.620 71 A CB -1.024 18.003 19.000 0.044 0.000 0.822 71 A HN 0.502 nan 8.150 nan 0.000 0.443 72 N N -0.739 117.979 118.700 0.031 0.000 2.244 72 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 72 N C 1.782 177.292 175.510 0.000 0.000 1.016 72 N CA 0.994 54.053 53.050 0.014 0.000 0.866 72 N CB -0.126 38.354 38.487 -0.012 0.000 0.980 72 N HN 0.473 nan 8.380 nan 0.000 0.430 73 K N 0.715 121.096 120.400 -0.033 0.000 2.280 73 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 73 K C -0.312 176.112 176.600 -0.294 0.000 1.047 73 K CA 1.044 57.231 56.287 -0.168 0.000 0.942 73 K CB 0.086 32.442 32.500 -0.240 0.000 0.739 73 K HN 0.320 nan 8.250 nan 0.000 0.457 74 H N -0.850 118.246 119.070 0.043 0.000 2.492 74 H HA 0.120 4.676 4.556 -0.000 0.000 0.345 74 H C -0.292 175.063 175.328 0.046 0.000 1.136 74 H CA -0.652 55.423 56.048 0.045 0.000 1.202 74 H CB 2.018 31.800 29.762 0.034 0.000 1.524 74 H HN 0.035 nan 8.280 nan 0.000 0.506 75 D N 0.978 121.482 120.400 0.174 0.000 2.213 75 D HA 0.005 4.645 4.640 -0.000 0.000 0.205 75 D C -0.083 176.293 176.300 0.127 0.000 0.961 75 D CA 0.881 54.969 54.000 0.146 0.000 0.853 75 D CB 0.533 41.442 40.800 0.181 0.000 0.967 75 D HN 0.157 nan 8.370 nan 0.000 0.496 76 K N 0.515 120.968 120.400 0.088 0.000 2.464 76 K HA 0.533 4.853 4.320 -0.000 0.000 0.253 76 K C -1.042 175.548 176.600 -0.017 0.000 0.933 76 K CA -0.483 55.824 56.287 0.034 0.000 0.801 76 K CB 2.821 35.321 32.500 -0.000 0.000 1.271 76 K HN -0.048 nan 8.250 nan 0.000 0.430 77 I N 3.897 124.471 120.570 0.007 0.000 2.447 77 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 77 I C 0.000 176.137 176.117 0.033 0.000 1.023 77 I CA -0.944 60.343 61.300 -0.021 0.000 1.083 77 I CB 1.653 39.654 38.000 0.001 0.000 1.245 77 I HN 0.506 nan 8.210 nan 0.000 0.434 78 I N 4.466 125.055 120.570 0.031 0.000 2.603 78 I HA 0.640 4.810 4.170 -0.000 0.000 0.300 78 I C -1.050 175.119 176.117 0.088 0.000 1.017 78 I CA -0.781 60.596 61.300 0.128 0.000 1.098 78 I CB 2.196 40.304 38.000 0.181 0.000 1.279 78 I HN 0.407 nan 8.210 nan 0.000 0.437 79 I N 6.472 127.127 120.570 0.142 0.000 2.330 79 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 79 I C -0.784 175.393 176.117 0.100 0.000 1.001 79 I CA -0.549 60.799 61.300 0.079 0.000 1.193 79 I CB 1.666 39.700 38.000 0.056 0.000 1.345 79 I HN 0.516 nan 8.210 nan 0.000 0.461 80 L N 9.274 130.472 121.223 -0.042 0.000 2.710 80 L HA 0.481 4.821 4.340 -0.000 0.000 0.262 80 L C -2.656 174.063 176.870 -0.253 0.000 0.940 80 L CA -1.291 53.437 54.840 -0.186 0.000 0.944 80 L CB 2.829 44.620 42.059 -0.446 0.000 1.348 80 L HN 0.289 nan 8.230 nan 0.000 0.425 81 P HA 0.192 nan 4.420 nan 0.000 0.271 81 P C -1.052 176.186 177.300 -0.104 0.000 1.216 81 P CA -0.316 62.676 63.100 -0.181 0.000 0.776 81 P CB 1.500 33.079 31.700 -0.202 0.000 0.881 82 A N 3.183 125.976 122.820 -0.045 0.000 2.260 82 A HA 0.477 4.797 4.320 -0.000 0.000 0.312 82 A C 0.858 178.435 177.584 -0.013 0.000 1.321 82 A CA -0.375 51.655 52.037 -0.012 0.000 0.928 82 A CB -0.451 18.566 19.000 0.028 0.000 1.158 82 A HN 0.606 nan 8.150 nan 0.000 0.542 83 T N 0.517 115.056 114.554 -0.024 0.000 2.855 83 T HA 0.144 4.494 4.350 -0.000 0.000 0.314 83 T C 1.398 176.117 174.700 0.032 0.000 1.077 83 T CA 0.394 62.488 62.100 -0.010 0.000 1.095 83 T CB 0.986 69.842 68.868 -0.019 0.000 0.987 83 T HN 0.558 nan 8.240 nan 0.000 0.546 84 S N 1.002 116.731 115.700 0.049 0.000 2.356 84 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 84 S C 2.075 176.701 174.600 0.043 0.000 1.032 84 S CA 1.660 59.899 58.200 0.065 0.000 1.005 84 S CB -0.943 62.299 63.200 0.069 0.000 0.867 84 S HN 0.898 nan 8.310 nan 0.000 0.449 85 N N 0.346 119.067 118.700 0.035 0.000 2.060 85 N HA -0.136 4.604 4.740 -0.000 0.000 0.195 85 N C 1.605 177.134 175.510 0.032 0.000 1.028 85 N CA 2.605 55.674 53.050 0.031 0.000 0.861 85 N CB -0.700 37.807 38.487 0.032 0.000 1.029 85 N HN 0.366 nan 8.380 nan 0.000 0.428 86 T N 0.150 114.723 114.554 0.031 0.000 2.857 86 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 86 T C 1.895 176.618 174.700 0.038 0.000 1.048 86 T CA 0.985 63.106 62.100 0.034 0.000 1.139 86 T CB -0.170 68.715 68.868 0.028 0.000 0.874 86 T HN 0.220 nan 8.240 nan 0.000 0.455 87 I N 1.798 122.390 120.570 0.037 0.000 2.179 87 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 87 I C 2.370 178.506 176.117 0.033 0.000 1.088 87 I CA 1.027 62.348 61.300 0.034 0.000 1.357 87 I CB -0.373 37.655 38.000 0.047 0.000 1.051 87 I HN 0.183 nan 8.210 nan 0.000 0.409 88 N N 0.977 119.696 118.700 0.032 0.000 2.244 88 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 88 N C 1.729 177.262 175.510 0.039 0.000 1.016 88 N CA 1.045 54.112 53.050 0.028 0.000 0.866 88 N CB -0.162 38.336 38.487 0.019 0.000 0.980 88 N HN 0.415 nan 8.380 nan 0.000 0.430 89 K N 0.843 121.267 120.400 0.040 0.000 2.025 89 K HA 0.021 4.341 4.320 -0.000 0.000 0.207 89 K C 2.101 178.745 176.600 0.073 0.000 1.049 89 K CA 0.773 57.085 56.287 0.042 0.000 0.933 89 K CB -0.112 32.405 32.500 0.028 0.000 0.714 89 K HN 0.145 nan 8.250 nan 0.000 0.438 90 I N 1.166 121.793 120.570 0.096 0.000 2.226 90 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 90 I C 2.503 178.759 176.117 0.233 0.000 1.100 90 I CA 0.977 62.381 61.300 0.174 0.000 1.374 90 I CB -0.414 37.664 38.000 0.130 0.000 1.057 90 I HN 0.144 nan 8.210 nan 0.000 0.413 91 A N 0.658 123.563 122.820 0.140 0.000 1.978 91 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 91 A C 1.910 179.608 177.584 0.191 0.000 1.170 91 A CA 1.757 53.890 52.037 0.161 0.000 0.636 91 A CB -0.512 18.534 19.000 0.077 0.000 0.810 91 A HN 0.452 nan 8.150 nan 0.000 0.448 92 N N -1.292 117.488 118.700 0.134 0.000 2.280 92 N HA 0.147 4.887 4.740 -0.000 0.000 0.192 92 N C 1.048 176.604 175.510 0.077 0.000 1.109 92 N CA 0.957 54.066 53.050 0.098 0.000 0.855 92 N CB 0.565 39.084 38.487 0.053 0.000 0.974 92 N HN 0.625 nan 8.380 nan 0.000 0.482 93 G N 0.894 109.761 108.800 0.111 0.000 2.143 93 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 93 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 93 G C -0.078 174.712 174.900 -0.182 0.000 0.981 93 G CA -0.355 44.748 45.100 0.005 0.000 0.665 93 G HN 0.174 nan 8.290 nan 0.000 0.528 94 I N 1.191 121.716 120.570 -0.074 0.000 2.416 94 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 94 I C 1.090 177.141 176.117 -0.109 0.000 1.051 94 I CA -1.182 60.062 61.300 -0.094 0.000 1.375 94 I CB 0.495 38.473 38.000 -0.036 0.000 1.407 94 I HN 0.596 nan 8.210 nan 0.000 0.516 95 C N 2.971 122.177 119.300 -0.157 0.000 3.452 95 C HA 0.425 4.885 4.460 -0.000 0.000 0.251 95 C C 0.408 175.322 174.990 -0.126 0.000 1.160 95 C CA -0.827 58.109 59.018 -0.137 0.000 1.328 95 C CB -0.339 27.282 27.740 -0.198 0.000 1.819 95 C HN 0.782 nan 8.230 nan 0.000 0.543 96 D N 0.491 120.841 120.400 -0.083 0.000 2.395 96 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 96 D C 0.303 176.565 176.300 -0.063 0.000 1.110 96 D CA 0.221 54.175 54.000 -0.078 0.000 0.835 96 D CB 0.052 40.817 40.800 -0.059 0.000 0.965 96 D HN 0.704 nan 8.370 nan 0.000 0.505 97 N N -0.841 117.830 118.700 -0.048 0.000 2.761 97 N HA 0.240 4.980 4.740 -0.000 0.000 0.283 97 N C 0.305 175.790 175.510 -0.041 0.000 1.377 97 N CA -0.992 52.038 53.050 -0.033 0.000 0.791 97 N CB 1.054 39.554 38.487 0.022 0.000 1.540 97 N HN -0.104 nan 8.380 nan 0.000 0.539 98 L N 0.147 121.355 121.223 -0.025 0.000 2.044 98 L HA 0.233 4.573 4.340 -0.000 0.000 0.205 98 L C 1.911 178.778 176.870 -0.005 0.000 1.075 98 L CA 1.241 56.064 54.840 -0.029 0.000 0.747 98 L CB -0.989 41.058 42.059 -0.021 0.000 0.903 98 L HN 0.744 nan 8.230 nan 0.000 0.435 99 L N -0.867 120.366 121.223 0.015 0.000 2.010 99 L HA -0.316 4.024 4.340 -0.000 0.000 0.219 99 L C 2.430 179.322 176.870 0.037 0.000 1.077 99 L CA 2.129 56.986 54.840 0.028 0.000 0.773 99 L CB -0.318 41.766 42.059 0.042 0.000 0.892 99 L HN 0.374 nan 8.230 nan 0.000 0.436 100 L N -1.009 120.231 121.223 0.029 0.000 2.093 100 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 100 L C 2.448 179.349 176.870 0.052 0.000 1.085 100 L CA 1.664 56.529 54.840 0.042 0.000 0.755 100 L CB -0.790 41.277 42.059 0.014 0.000 0.904 100 L HN 0.316 nan 8.230 nan 0.000 0.435 101 T N -0.004 114.547 114.554 -0.005 0.000 2.857 101 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 101 T C 1.926 176.672 174.700 0.077 0.000 1.048 101 T CA 1.070 63.146 62.100 -0.040 0.000 1.139 101 T CB -0.139 68.594 68.868 -0.225 0.000 0.874 101 T HN 0.166 nan 8.240 nan 0.000 0.455 102 I N 0.884 121.506 120.570 0.086 0.000 2.163 102 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 102 I C 2.590 178.782 176.117 0.125 0.000 1.085 102 I CA 0.996 62.360 61.300 0.108 0.000 1.347 102 I CB -0.458 37.565 38.000 0.039 0.000 1.044 102 I HN 0.309 nan 8.210 nan 0.000 0.408 103 C N -0.447 118.934 119.300 0.134 0.000 2.440 103 C HA -0.179 4.281 4.460 -0.000 0.000 0.278 103 C C 2.803 177.971 174.990 0.297 0.000 1.295 103 C CA 0.907 60.032 59.018 0.178 0.000 1.738 103 C CB -1.404 26.424 27.740 0.147 0.000 1.987 103 C HN 0.548 nan 8.230 nan 0.000 0.492 104 H N 1.052 120.223 119.070 0.168 0.000 2.422 104 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 104 H C 1.844 177.150 175.328 -0.037 0.000 1.098 104 H CA 2.017 58.123 56.048 0.096 0.000 1.315 104 H CB -0.117 29.648 29.762 0.005 0.000 1.382 104 H HN 0.369 nan 8.280 nan 0.000 0.523 105 T N -1.049 113.496 114.554 -0.016 0.000 3.129 105 T HA 0.362 4.712 4.350 -0.000 0.000 0.251 105 T C 0.741 175.419 174.700 -0.036 0.000 1.117 105 T CA 0.623 62.684 62.100 -0.066 0.000 1.034 105 T CB 0.265 69.182 68.868 0.083 0.000 0.968 105 T HN 0.454 nan 8.240 nan 0.000 0.526 106 A N -0.083 122.771 122.820 0.057 0.000 3.106 106 A HA 0.506 4.826 4.320 -0.000 0.000 0.227 106 A C 0.645 178.371 177.584 0.237 0.000 0.920 106 A CA -0.482 51.622 52.037 0.112 0.000 1.088 106 A CB -0.601 18.459 19.000 0.100 0.000 1.233 106 A HN 0.188 nan 8.150 nan 0.000 0.503 107 F N 1.790 121.728 119.950 -0.020 0.000 2.154 107 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 107 F C 2.695 178.508 175.800 0.022 0.000 1.087 107 F CA 2.032 60.036 58.000 0.008 0.000 1.274 107 F CB 0.021 39.022 39.000 0.002 0.000 1.009 107 F HN 0.676 nan 8.300 nan 0.000 0.485 108 E N 0.794 121.117 120.200 0.206 0.000 2.409 108 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 108 E C 1.108 177.759 176.600 0.086 0.000 1.024 108 E CA 1.053 57.524 56.400 0.119 0.000 0.861 108 E CB -0.514 29.238 29.700 0.087 0.000 0.788 108 E HN 0.379 nan 8.360 nan 0.000 0.521 109 K N 0.261 120.717 120.400 0.094 0.000 2.373 109 K HA 0.229 4.549 4.320 -0.000 0.000 0.202 109 K C -0.029 176.614 176.600 0.071 0.000 1.025 109 K CA -0.396 55.938 56.287 0.079 0.000 1.115 109 K CB 0.594 33.144 32.500 0.085 0.000 0.858 109 K HN -0.024 nan 8.250 nan 0.000 0.525 110 L N 1.119 122.380 121.223 0.064 0.000 2.289 110 L HA 0.288 4.628 4.340 -0.000 0.000 0.285 110 L C -0.874 176.018 176.870 0.038 0.000 1.049 110 L CA 0.092 54.960 54.840 0.047 0.000 0.804 110 L CB 1.648 43.718 42.059 0.019 0.000 1.195 110 L HN -0.139 nan 8.230 nan 0.000 0.428 111 S N 5.732 121.480 115.700 0.080 0.000 2.500 111 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 111 S C -0.564 174.056 174.600 0.033 0.000 1.092 111 S CA -0.483 57.776 58.200 0.098 0.000 1.030 111 S CB 1.293 64.641 63.200 0.245 0.000 1.031 111 S HN 0.470 nan 8.310 nan 0.000 0.483 112 I N 2.732 123.224 120.570 -0.130 0.000 2.433 112 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 112 I C -1.403 174.481 176.117 -0.389 0.000 1.001 112 I CA -0.589 60.642 61.300 -0.116 0.000 1.119 112 I CB 1.425 39.393 38.000 -0.054 0.000 1.289 112 I HN 0.553 nan 8.210 nan 0.000 0.438 113 F N 6.524 126.438 119.950 -0.060 0.000 2.307 113 F HA 0.389 4.916 4.527 -0.000 0.000 0.369 113 F C -2.248 173.477 175.800 -0.126 0.000 1.076 113 F CA -2.322 55.596 58.000 -0.136 0.000 1.149 113 F CB 0.808 39.650 39.000 -0.263 0.000 1.410 113 F HN 0.162 nan 8.300 nan 0.000 0.481 114 P HA 0.031 nan 4.420 nan 0.000 0.268 114 P C -0.788 176.443 177.300 -0.116 0.000 1.204 114 P CA 0.003 63.079 63.100 -0.039 0.000 0.768 114 P CB 0.531 32.193 31.700 -0.062 0.000 0.842 115 N N 2.851 121.499 118.700 -0.087 0.000 2.581 115 N HA 0.549 5.289 4.740 -0.000 0.000 0.279 115 N C -1.102 174.363 175.510 -0.075 0.000 1.124 115 N CA -0.473 52.510 53.050 -0.112 0.000 0.833 115 N CB 0.359 38.775 38.487 -0.119 0.000 1.338 115 N HN 0.329 nan 8.380 nan 0.000 0.533 116 M N 0.531 120.089 119.600 -0.070 0.000 2.790 116 M HA 0.399 4.879 4.480 -0.000 0.000 0.272 116 M C -1.690 174.613 176.300 0.005 0.000 1.168 116 M CA -1.017 54.280 55.300 -0.005 0.000 0.829 116 M CB 1.223 33.866 32.600 0.071 0.000 1.675 116 M HN 0.164 nan 8.290 nan 0.000 0.505 117 N N 1.280 120.000 118.700 0.033 0.000 2.454 117 N HA 0.035 4.775 4.740 -0.000 0.000 0.254 117 N C 0.640 176.212 175.510 0.103 0.000 1.228 117 N CA -0.093 52.984 53.050 0.045 0.000 0.900 117 N CB 1.059 39.570 38.487 0.040 0.000 1.089 117 N HN 0.798 nan 8.380 nan 0.000 0.449 118 L N 5.507 126.788 121.223 0.098 0.000 2.030 118 L HA -0.260 4.080 4.340 -0.000 0.000 0.222 118 L C 2.293 179.273 176.870 0.183 0.000 1.082 118 L CA 1.972 56.911 54.840 0.165 0.000 0.785 118 L CB -0.606 41.521 42.059 0.113 0.000 0.895 118 L HN 0.653 nan 8.230 nan 0.000 0.439 119 R N -1.494 119.072 120.500 0.111 0.000 2.127 119 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 119 R C 2.133 178.479 176.300 0.078 0.000 1.134 119 R CA 2.019 58.166 56.100 0.079 0.000 0.975 119 R CB -0.396 29.936 30.300 0.053 0.000 0.865 119 R HN 0.477 nan 8.270 nan 0.000 0.447 120 M N -1.230 118.434 119.600 0.106 0.000 2.193 120 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 120 M C 2.121 178.505 176.300 0.140 0.000 1.071 120 M CA 1.237 56.597 55.300 0.101 0.000 1.140 120 M CB -0.393 32.267 32.600 0.101 0.000 1.369 120 M HN 0.322 nan 8.290 nan 0.000 0.423 121 W N 2.221 123.515 121.300 -0.009 0.000 2.338 121 W HA -0.210 4.450 4.660 -0.000 0.000 0.304 121 W C 1.403 177.915 176.519 -0.013 0.000 1.212 121 W CA 1.533 58.870 57.345 -0.012 0.000 1.264 121 W CB -0.001 29.452 29.460 -0.011 0.000 1.142 121 W HN 0.201 nan 8.180 nan 0.000 0.512 122 E N 0.253 120.431 120.200 -0.038 0.000 2.481 122 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 122 E C 0.618 177.145 176.600 -0.122 0.000 1.047 122 E CA 0.149 56.469 56.400 -0.133 0.000 0.867 122 E CB -0.869 28.827 29.700 -0.007 0.000 0.858 122 E HN 0.222 nan 8.360 nan 0.000 0.513 123 N N 2.774 121.422 118.700 -0.086 0.000 2.411 123 N HA -0.053 4.687 4.740 -0.000 0.000 0.261 123 N C -1.578 173.864 175.510 -0.113 0.000 1.248 123 N CA -0.860 52.148 53.050 -0.070 0.000 0.885 123 N CB 1.330 39.795 38.487 -0.036 0.000 1.062 123 N HN -0.126 nan 8.380 nan 0.000 0.471 124 P HA -0.109 nan 4.420 nan 0.000 0.220 124 P C 1.445 178.686 177.300 -0.098 0.000 1.148 124 P CA 0.721 63.761 63.100 -0.099 0.000 0.803 124 P CB 0.357 32.016 31.700 -0.068 0.000 0.782 125 V N 0.448 120.318 119.914 -0.074 0.000 2.307 125 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 125 V C 2.601 178.646 176.094 -0.081 0.000 1.045 125 V CA 2.571 64.834 62.300 -0.061 0.000 1.024 125 V CB -1.984 29.817 31.823 -0.036 0.000 0.651 125 V HN 0.165 nan 8.190 nan 0.000 0.449 126 T N -0.713 113.783 114.554 -0.096 0.000 2.665 126 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 126 T C 1.998 176.569 174.700 -0.215 0.000 1.035 126 T CA 1.529 63.555 62.100 -0.124 0.000 1.151 126 T CB -0.303 68.496 68.868 -0.116 0.000 0.862 126 T HN 0.331 nan 8.240 nan 0.000 0.438 127 Q N 0.927 120.558 119.800 -0.282 0.000 2.084 127 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 127 Q C 2.393 178.270 176.000 -0.205 0.000 0.978 127 Q CA 1.077 56.681 55.803 -0.330 0.000 0.844 127 Q CB -0.625 27.905 28.738 -0.348 0.000 0.898 127 Q HN 0.466 nan 8.270 nan 0.000 0.426 128 N N 1.063 119.676 118.700 -0.145 0.000 2.069 128 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 128 N C 1.397 176.852 175.510 -0.092 0.000 1.031 128 N CA 1.039 54.027 53.050 -0.103 0.000 0.852 128 N CB -0.399 38.044 38.487 -0.073 0.000 1.018 128 N HN 0.265 nan 8.380 nan 0.000 0.423 129 N N 0.927 119.578 118.700 -0.081 0.000 2.188 129 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 129 N C 1.912 177.381 175.510 -0.067 0.000 1.018 129 N CA 0.340 53.360 53.050 -0.051 0.000 0.858 129 N CB -0.209 38.263 38.487 -0.025 0.000 0.989 129 N HN 0.308 nan 8.380 nan 0.000 0.426 130 I N 0.994 121.505 120.570 -0.098 0.000 2.226 130 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 130 I C 2.531 178.590 176.117 -0.096 0.000 1.100 130 I CA 0.898 62.143 61.300 -0.091 0.000 1.374 130 I CB -0.109 37.815 38.000 -0.126 0.000 1.057 130 I HN 0.113 nan 8.210 nan 0.000 0.413 131 R N 0.224 120.655 120.500 -0.115 0.000 2.083 131 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 131 R C 2.299 178.512 176.300 -0.146 0.000 1.137 131 R CA 1.575 57.605 56.100 -0.116 0.000 0.951 131 R CB -0.378 29.854 30.300 -0.114 0.000 0.851 131 R HN 0.205 nan 8.270 nan 0.000 0.434 132 L N 0.775 121.910 121.223 -0.148 0.000 2.017 132 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 132 L C 2.143 178.877 176.870 -0.226 0.000 1.073 132 L CA 1.560 56.268 54.840 -0.220 0.000 0.745 132 L CB -0.359 41.646 42.059 -0.090 0.000 0.894 132 L HN 0.171 nan 8.230 nan 0.000 0.432 133 L N -1.045 120.116 121.223 -0.104 0.000 2.017 133 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 133 L C 2.527 179.332 176.870 -0.109 0.000 1.073 133 L CA 1.450 56.230 54.840 -0.101 0.000 0.745 133 L CB -0.570 41.403 42.059 -0.143 0.000 0.894 133 L HN 0.188 nan 8.230 nan 0.000 0.432 134 K N -0.202 120.136 120.400 -0.104 0.000 2.057 134 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 134 K C 1.709 178.260 176.600 -0.082 0.000 1.049 134 K CA 1.518 57.761 56.287 -0.074 0.000 0.931 134 K CB -0.246 32.218 32.500 -0.059 0.000 0.714 134 K HN 0.273 nan 8.250 nan 0.000 0.440 135 D N -0.059 120.239 120.400 -0.170 0.000 2.182 135 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 135 D C 1.078 177.303 176.300 -0.126 0.000 0.986 135 D CA 1.236 55.103 54.000 -0.221 0.000 0.847 135 D CB -0.068 40.497 40.800 -0.392 0.000 0.942 135 D HN 0.248 nan 8.370 nan 0.000 0.467 136 Y N -0.471 119.860 120.300 0.051 0.000 2.470 136 Y HA 0.378 4.928 4.550 -0.000 0.000 0.284 136 Y C 1.825 177.798 175.900 0.123 0.000 1.188 136 Y CA -0.174 58.002 58.100 0.127 0.000 1.269 136 Y CB 0.290 38.912 38.460 0.269 0.000 1.094 136 Y HN 0.022 nan 8.280 nan 0.000 0.518 137 G N -0.615 108.277 108.800 0.152 0.000 2.176 137 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 137 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 137 G C -0.054 174.864 174.900 0.030 0.000 0.986 137 G CA 0.048 45.206 45.100 0.096 0.000 0.643 137 G HN 0.101 nan 8.290 nan 0.000 0.522 138 V N 0.987 120.867 119.914 -0.056 0.000 2.775 138 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 138 V C 1.005 177.068 176.094 -0.052 0.000 1.062 138 V CA 0.562 62.788 62.300 -0.124 0.000 1.063 138 V CB 1.718 33.359 31.823 -0.304 0.000 0.994 138 V HN 0.612 nan 8.190 nan 0.000 0.483 139 S N 5.132 120.821 115.700 -0.018 0.000 2.437 139 S HA 0.640 5.110 4.470 -0.000 0.000 0.305 139 S C -0.796 173.884 174.600 0.133 0.000 1.109 139 S CA -0.714 57.514 58.200 0.047 0.000 1.099 139 S CB 0.230 63.411 63.200 -0.031 0.000 1.004 139 S HN 0.473 nan 8.310 nan 0.000 0.475 140 I N 5.007 125.680 120.570 0.171 0.000 2.436 140 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 140 I C -0.485 175.587 176.117 -0.076 0.000 1.010 140 I CA -0.775 60.541 61.300 0.027 0.000 1.098 140 I CB 1.287 39.298 38.000 0.019 0.000 1.266 140 I HN 0.723 nan 8.210 nan 0.000 0.434 141 Y N 8.925 128.831 120.300 -0.655 0.000 2.511 141 Y HA 0.180 4.730 4.550 -0.000 0.000 0.332 141 Y C -1.587 174.064 175.900 -0.414 0.000 1.177 141 Y CA -1.118 56.383 58.100 -1.000 0.000 1.422 141 Y CB 0.743 38.523 38.460 -1.132 0.000 1.271 141 Y HN 0.322 nan 8.280 nan 0.000 0.550 142 P HA 0.201 nan 4.420 nan 0.000 0.231 142 P C -0.989 176.059 177.300 -0.421 0.000 1.811 142 P CA -0.055 62.780 63.100 -0.441 0.000 1.051 142 P CB -0.339 31.147 31.700 -0.357 0.000 1.951 143 A N 3.422 126.095 122.820 -0.244 0.000 2.445 143 A HA 0.200 4.520 4.320 -0.000 0.000 0.242 143 A C 0.269 177.727 177.584 -0.210 0.000 1.075 143 A CA -0.144 51.796 52.037 -0.161 0.000 0.777 143 A CB -0.120 18.733 19.000 -0.244 0.000 1.013 143 A HN 0.441 nan 8.150 nan 0.000 0.493 144 N N 0.513 119.126 118.700 -0.145 0.000 2.417 144 N HA 0.379 5.119 4.740 -0.000 0.000 0.300 144 N C -0.729 174.697 175.510 -0.139 0.000 1.102 144 N CA -0.907 52.078 53.050 -0.108 0.000 0.886 144 N CB 1.089 39.546 38.487 -0.050 0.000 1.203 144 N HN 0.487 nan 8.380 nan 0.000 0.496 145 I N 2.203 122.712 120.570 -0.102 0.000 2.668 145 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 145 I C 0.760 176.852 176.117 -0.041 0.000 1.168 145 I CA 0.642 61.894 61.300 -0.080 0.000 1.424 145 I CB -0.568 37.426 38.000 -0.010 0.000 1.377 145 I HN 0.555 nan 8.210 nan 0.000 0.560 146 S N 5.436 121.112 115.700 -0.040 0.000 2.648 146 S HA 0.707 5.177 4.470 -0.000 0.000 0.305 146 S C -0.616 173.993 174.600 0.015 0.000 1.094 146 S CA -0.919 57.276 58.200 -0.009 0.000 0.983 146 S CB 2.869 66.062 63.200 -0.012 0.000 1.101 146 S HN 0.623 nan 8.310 nan 0.000 0.514 147 E N 0.355 120.582 120.200 0.045 0.000 2.234 147 E HA 0.619 4.969 4.350 -0.000 0.000 0.266 147 E C -1.131 175.563 176.600 0.157 0.000 0.877 147 E CA -0.662 55.795 56.400 0.093 0.000 0.758 147 E CB 1.623 31.372 29.700 0.082 0.000 1.170 147 E HN 0.839 nan 8.360 nan 0.000 0.415 148 S N 2.971 118.789 115.700 0.197 0.000 2.618 148 S HA 0.319 4.789 4.470 -0.000 0.000 0.277 148 S C -1.202 173.511 174.600 0.188 0.000 1.138 148 S CA -0.906 57.431 58.200 0.228 0.000 0.844 148 S CB 0.662 63.925 63.200 0.105 0.000 1.127 148 S HN 0.571 nan 8.310 nan 0.000 0.474 149 Y N 1.735 121.985 120.300 -0.084 0.000 2.436 149 Y HA 0.354 4.904 4.550 -0.000 0.000 0.336 149 Y C 0.430 176.192 175.900 -0.229 0.000 1.049 149 Y CA -0.000 57.812 58.100 -0.480 0.000 1.294 149 Y CB 0.488 38.580 38.460 -0.612 0.000 1.179 149 Y HN 0.843 nan 8.280 nan 0.000 0.520 150 E N 6.683 126.486 120.200 -0.661 0.000 2.081 150 E HA 0.154 4.504 4.350 -0.000 0.000 0.281 150 E C 0.273 176.484 176.600 -0.650 0.000 0.986 150 E CA -0.245 55.879 56.400 -0.460 0.000 0.796 150 E CB 0.753 30.280 29.700 -0.287 0.000 1.085 150 E HN 1.000 nan 8.360 nan 0.000 0.398 151 L N 3.560 124.544 121.223 -0.397 0.000 2.131 151 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 151 L C 2.323 179.069 176.870 -0.206 0.000 1.092 151 L CA 1.330 56.004 54.840 -0.276 0.000 0.759 151 L CB -0.311 41.699 42.059 -0.082 0.000 0.903 151 L HN 0.611 nan 8.230 nan 0.000 0.435 152 A N -0.241 122.478 122.820 -0.168 0.000 1.969 152 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 152 A C 2.412 179.927 177.584 -0.115 0.000 1.169 152 A CA 1.939 53.912 52.037 -0.105 0.000 0.635 152 A CB -0.412 18.546 19.000 -0.070 0.000 0.810 152 A HN 0.506 nan 8.150 nan 0.000 0.445 153 S N -1.665 113.932 115.700 -0.172 0.000 2.523 153 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 153 S C 0.558 175.055 174.600 -0.172 0.000 0.996 153 S CA 0.402 58.516 58.200 -0.143 0.000 0.921 153 S CB -0.242 62.883 63.200 -0.125 0.000 0.829 153 S HN 0.503 nan 8.310 nan 0.000 0.495 154 K N 1.858 122.083 120.400 -0.293 0.000 3.071 154 K HA -0.166 4.154 4.320 -0.000 0.000 0.262 154 K C -0.058 176.416 176.600 -0.210 0.000 0.977 154 K CA 1.035 57.154 56.287 -0.279 0.000 0.721 154 K CB -2.869 29.628 32.500 -0.004 0.000 1.293 154 K HN 0.798 nan 8.250 nan 0.000 0.475 155 T N -3.228 111.091 114.554 -0.391 0.000 2.883 155 T HA 0.662 5.012 4.350 -0.000 0.000 0.296 155 T C -0.330 174.181 174.700 -0.315 0.000 1.117 155 T CA -1.049 60.949 62.100 -0.170 0.000 1.006 155 T CB 1.151 69.997 68.868 -0.038 0.000 1.191 155 T HN 0.073 nan 8.240 nan 0.000 0.508 156 F N 1.634 121.620 119.950 0.060 0.000 2.427 156 F HA 0.575 5.102 4.527 -0.000 0.000 0.352 156 F C 1.098 176.905 175.800 0.011 0.000 1.100 156 F CA -0.332 57.708 58.000 0.065 0.000 1.191 156 F CB 1.041 40.102 39.000 0.103 0.000 1.128 156 F HN 0.231 nan 8.300 nan 0.000 0.533 157 K N 3.043 123.534 120.400 0.151 0.000 2.375 157 K HA 0.448 4.768 4.320 -0.000 0.000 0.249 157 K C -0.949 175.703 176.600 0.088 0.000 0.942 157 K CA -1.002 55.332 56.287 0.077 0.000 0.806 157 K CB 2.633 35.134 32.500 0.002 0.000 1.227 157 K HN 0.543 nan 8.250 nan 0.000 0.430 158 K N 2.214 122.652 120.400 0.063 0.000 2.274 158 K HA 0.403 4.723 4.320 -0.000 0.000 0.262 158 K C -0.549 176.064 176.600 0.021 0.000 0.961 158 K CA -0.604 55.711 56.287 0.048 0.000 0.833 158 K CB 1.196 33.728 32.500 0.052 0.000 1.102 158 K HN 0.463 nan 8.250 nan 0.000 0.436 159 N N 1.100 119.794 118.700 -0.010 0.000 2.321 159 N HA 0.300 5.040 4.740 -0.000 0.000 0.290 159 N C -0.979 174.451 175.510 -0.134 0.000 1.212 159 N CA -0.658 52.360 53.050 -0.054 0.000 0.767 159 N CB 2.300 40.755 38.487 -0.054 0.000 1.494 159 N HN 0.221 nan 8.380 nan 0.000 0.479 160 V N -0.854 118.913 119.914 -0.244 0.000 2.465 160 V HA 0.705 4.825 4.120 -0.000 0.000 0.279 160 V C 0.479 176.431 176.094 -0.237 0.000 1.045 160 V CA -0.706 61.370 62.300 -0.373 0.000 0.938 160 V CB 0.742 32.078 31.823 -0.811 0.000 0.986 160 V HN 0.421 nan 8.190 nan 0.000 0.467 161 V N 1.564 121.372 119.914 -0.176 0.000 2.864 161 V HA 0.974 5.094 4.120 -0.000 0.000 0.314 161 V C 0.555 176.578 176.094 -0.118 0.000 1.073 161 V CA -0.634 61.590 62.300 -0.127 0.000 0.956 161 V CB 1.251 33.021 31.823 -0.088 0.000 1.023 161 V HN 1.743 nan 8.190 nan 0.000 0.435 162 A N 5.041 127.784 122.820 -0.130 0.000 2.584 162 A HA 0.454 4.774 4.320 -0.000 0.000 0.239 162 A C -1.519 175.968 177.584 -0.162 0.000 1.043 162 A CA -0.043 51.890 52.037 -0.173 0.000 0.756 162 A CB -0.856 17.981 19.000 -0.272 0.000 0.963 162 A HN 0.914 nan 8.150 nan 0.000 0.511 163 P HA 0.209 nan 4.420 nan 0.000 0.277 163 P C -0.309 176.895 177.300 -0.161 0.000 1.271 163 P CA -0.507 62.440 63.100 -0.255 0.000 0.795 163 P CB 0.492 31.875 31.700 -0.529 0.000 1.101 164 E N 0.783 120.854 120.200 -0.214 0.000 2.418 164 E HA 0.025 4.375 4.350 -0.000 0.000 0.261 164 E C -1.550 174.856 176.600 -0.324 0.000 1.070 164 E CA -1.514 54.740 56.400 -0.243 0.000 0.931 164 E CB -0.691 28.896 29.700 -0.188 0.000 0.954 164 E HN 0.289 nan 8.360 nan 0.000 0.439 165 P HA -0.212 nan 4.420 nan 0.000 0.216 165 P C 1.420 178.651 177.300 -0.115 0.000 1.154 165 P CA 1.721 64.612 63.100 -0.348 0.000 0.865 165 P CB -0.220 31.183 31.700 -0.495 0.000 0.789 166 Y N -0.274 119.976 120.300 -0.083 0.000 2.165 166 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 166 Y C 1.904 177.831 175.900 0.046 0.000 1.155 166 Y CA 1.369 59.464 58.100 -0.009 0.000 1.164 166 Y CB -1.451 37.002 38.460 -0.012 0.000 0.978 166 Y HN -0.244 nan 8.280 nan 0.000 0.513 167 K N 0.929 120.932 120.400 -0.661 0.000 2.097 167 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 167 K C 2.236 178.816 176.600 -0.034 0.000 1.049 167 K CA 1.314 57.401 56.287 -0.333 0.000 0.933 167 K CB -0.773 31.471 32.500 -0.426 0.000 0.717 167 K HN 0.426 nan 8.250 nan 0.000 0.442 168 V N 1.831 121.676 119.914 -0.116 0.000 2.295 168 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 168 V C 2.507 178.720 176.094 0.200 0.000 1.049 168 V CA 1.423 63.707 62.300 -0.027 0.000 1.024 168 V CB -0.438 31.240 31.823 -0.241 0.000 0.648 168 V HN 0.215 nan 8.190 nan 0.000 0.447 169 L N -0.209 121.111 121.223 0.160 0.000 2.013 169 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 169 L C 2.667 179.673 176.870 0.226 0.000 1.073 169 L CA 2.306 57.274 54.840 0.213 0.000 0.753 169 L CB -0.507 41.654 42.059 0.170 0.000 0.890 169 L HN 0.467 nan 8.230 nan 0.000 0.432 170 E N -0.434 119.900 120.200 0.223 0.000 2.085 170 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 170 E C 2.057 178.829 176.600 0.286 0.000 0.994 170 E CA 1.637 58.178 56.400 0.234 0.000 0.801 170 E CB -0.119 29.728 29.700 0.246 0.000 0.743 170 E HN 0.395 nan 8.360 nan 0.000 0.453 171 F N 1.462 121.548 119.950 0.226 0.000 2.293 171 F HA 0.113 4.640 4.527 -0.000 0.000 0.297 171 F C 1.198 177.131 175.800 0.223 0.000 1.089 171 F CA 0.356 58.513 58.000 0.261 0.000 1.377 171 F CB 0.093 39.348 39.000 0.425 0.000 1.051 171 F HN -0.009 nan 8.300 nan 0.000 0.511 172 I N 0.000 120.743 120.570 0.288 0.000 2.984 172 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 172 I CA 0.000 61.408 61.300 0.180 0.000 1.566 172 I CB 0.000 38.184 38.000 0.307 0.000 1.214 172 I HN 0.000 nan 8.210 nan 0.000 0.494