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 2awm_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQEATISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY RQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGI 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 0.000 176.595 176.600 -0.008 0.000 0.988 3 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 3 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 4 G N 2.346 111.151 108.800 0.009 0.000 2.448 4 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 4 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 4 G C 0.944 175.953 174.900 0.182 0.000 1.127 4 G CA 1.102 46.253 45.100 0.084 0.000 0.766 4 G HN 0.777 nan 8.290 nan 0.000 0.552 5 E N 1.052 121.315 120.200 0.104 0.000 2.209 5 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 5 E C 1.904 178.601 176.600 0.162 0.000 0.993 5 E CA 1.447 57.926 56.400 0.132 0.000 0.819 5 E CB -0.349 29.362 29.700 0.018 0.000 0.745 5 E HN 0.606 nan 8.360 nan 0.000 0.477 6 E N 0.645 120.888 120.200 0.072 0.000 2.338 6 E HA -0.103 4.246 4.350 -0.002 0.000 0.197 6 E C 1.957 178.547 176.600 -0.016 0.000 1.007 6 E CA 0.749 57.163 56.400 0.023 0.000 0.849 6 E CB -0.097 29.591 29.700 -0.019 0.000 0.774 6 E HN 0.423 nan 8.360 nan 0.000 0.506 7 L N -0.381 120.813 121.223 -0.048 0.000 2.552 7 L HA 0.003 4.342 4.340 -0.002 0.000 0.227 7 L C 0.984 177.600 176.870 -0.423 0.000 1.146 7 L CA 0.531 55.177 54.840 -0.323 0.000 0.858 7 L CB 0.023 41.731 42.059 -0.585 0.000 0.969 7 L HN 0.107 nan 8.230 nan 0.000 0.451 8 F N -1.429 118.545 119.950 0.040 0.000 2.688 8 F HA 0.053 4.580 4.527 0.001 0.000 0.310 8 F C 2.196 178.043 175.800 0.080 0.000 1.098 8 F CA 0.093 58.141 58.000 0.080 0.000 1.228 8 F CB -0.039 38.971 39.000 0.016 0.000 1.042 8 F HN -0.014 nan 8.300 nan 0.000 0.557 9 T N -2.527 112.113 114.554 0.145 0.000 3.007 9 T HA 0.209 4.558 4.350 -0.002 0.000 0.270 9 T C 1.197 175.960 174.700 0.106 0.000 1.107 9 T CA 0.861 63.023 62.100 0.102 0.000 1.118 9 T CB -0.201 68.699 68.868 0.054 0.000 0.889 9 T HN 0.207 nan 8.240 nan 0.000 0.506 10 G N 0.307 109.177 108.800 0.117 0.000 3.211 10 G HA2 0.557 4.516 3.960 -0.002 0.000 0.262 10 G HA3 0.557 4.516 3.960 -0.002 0.000 0.262 10 G C -1.174 173.828 174.900 0.170 0.000 1.352 10 G CA -0.800 44.377 45.100 0.128 0.000 1.004 10 G HN 0.180 nan 8.290 nan 0.000 0.559 11 V N 0.457 120.455 119.914 0.139 0.000 2.470 11 V HA 0.332 4.451 4.120 -0.002 0.000 0.276 11 V C -0.059 176.108 176.094 0.122 0.000 1.040 11 V CA -0.167 62.210 62.300 0.129 0.000 1.008 11 V CB 0.847 32.715 31.823 0.075 0.000 0.990 11 V HN 0.378 nan 8.190 nan 0.000 0.477 12 V N 8.117 128.133 119.914 0.171 0.000 2.448 12 V HA 0.399 4.518 4.120 -0.002 0.000 0.295 12 V C -2.283 173.869 176.094 0.097 0.000 1.025 12 V CA -2.060 60.358 62.300 0.197 0.000 0.859 12 V CB 1.959 34.022 31.823 0.400 0.000 0.988 12 V HN 0.721 nan 8.190 nan 0.000 0.431 13 P HA 0.386 nan 4.420 nan 0.000 0.271 13 P C -0.798 176.504 177.300 0.003 0.000 1.216 13 P CA 0.054 63.157 63.100 0.005 0.000 0.776 13 P CB 0.715 32.423 31.700 0.014 0.000 0.881 14 I N 2.882 123.417 120.570 -0.058 0.000 2.465 14 I HA 0.387 4.556 4.170 -0.002 0.000 0.291 14 I C -0.227 175.858 176.117 -0.052 0.000 1.014 14 I CA -0.832 60.437 61.300 -0.051 0.000 1.093 14 I CB 1.624 39.554 38.000 -0.116 0.000 1.267 14 I HN 0.050 nan 8.210 nan 0.000 0.431 15 L N 6.450 127.661 121.223 -0.020 0.000 2.365 15 L HA 0.685 5.024 4.340 -0.002 0.000 0.273 15 L C -0.872 176.019 176.870 0.035 0.000 1.000 15 L CA -0.955 53.881 54.840 -0.007 0.000 0.819 15 L CB 2.210 44.269 42.059 -0.000 0.000 1.284 15 L HN 0.239 nan 8.230 nan 0.000 0.418 16 V N 2.023 121.981 119.914 0.074 0.000 2.540 16 V HA 0.515 4.634 4.120 -0.002 0.000 0.302 16 V C -0.589 175.597 176.094 0.154 0.000 1.035 16 V CA -0.635 61.758 62.300 0.156 0.000 0.873 16 V CB 2.010 34.032 31.823 0.332 0.000 0.992 16 V HN 0.650 nan 8.190 nan 0.000 0.428 17 E N 4.478 124.750 120.200 0.119 0.000 2.260 17 E HA 0.532 4.881 4.350 -0.002 0.000 0.266 17 E C -1.360 175.285 176.600 0.075 0.000 0.887 17 E CA -0.470 55.988 56.400 0.097 0.000 0.777 17 E CB 3.211 32.947 29.700 0.060 0.000 1.205 17 E HN 0.627 nan 8.360 nan 0.000 0.414 18 L N 2.413 123.679 121.223 0.070 0.000 2.385 18 L HA 0.492 4.831 4.340 -0.002 0.000 0.273 18 L C -1.248 175.583 176.870 -0.065 0.000 0.990 18 L CA -0.659 54.189 54.840 0.014 0.000 0.821 18 L CB 1.781 43.866 42.059 0.043 0.000 1.279 18 L HN 0.320 nan 8.230 nan 0.000 0.412 19 D N 3.320 123.638 120.400 -0.137 0.000 2.308 19 D HA 0.688 5.327 4.640 -0.002 0.000 0.242 19 D C -0.459 175.591 176.300 -0.418 0.000 1.059 19 D CA -0.115 53.744 54.000 -0.235 0.000 0.830 19 D CB 1.995 42.710 40.800 -0.142 0.000 1.161 19 D HN 0.712 nan 8.370 nan 0.000 0.494 20 G N 1.901 110.210 108.800 -0.818 0.000 2.533 20 G HA2 0.500 4.459 3.960 -0.002 0.000 0.304 20 G HA3 0.500 4.459 3.960 -0.002 0.000 0.304 20 G C -1.561 172.851 174.900 -0.814 0.000 1.263 20 G CA -0.666 43.758 45.100 -1.126 0.000 0.964 20 G HN 0.454 nan 8.290 nan 0.000 0.479 21 D N 0.424 120.593 120.400 -0.385 0.000 2.616 21 D HA 0.382 5.021 4.640 -0.002 0.000 0.238 21 D C -1.241 175.099 176.300 0.065 0.000 1.354 21 D CA -0.251 53.698 54.000 -0.085 0.000 0.970 21 D CB 1.889 42.653 40.800 -0.061 0.000 1.369 21 D HN 0.182 nan 8.370 nan 0.000 0.585 22 V N 4.566 124.608 119.914 0.212 0.000 2.376 22 V HA 0.314 4.433 4.120 -0.002 0.000 0.287 22 V C 0.306 176.545 176.094 0.243 0.000 1.015 22 V CA -0.823 61.606 62.300 0.216 0.000 0.834 22 V CB 1.129 33.019 31.823 0.112 0.000 1.001 22 V HN 0.659 nan 8.190 nan 0.000 0.428 23 N N 4.023 122.857 118.700 0.224 0.000 2.721 23 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 23 N C 1.203 176.701 175.510 -0.021 0.000 1.072 23 N CA 1.843 54.986 53.050 0.155 0.000 0.710 23 N CB -1.046 37.576 38.487 0.225 0.000 0.993 23 N HN 1.473 nan 8.380 nan 0.000 0.547 24 G N -1.920 106.872 108.800 -0.013 0.000 2.179 24 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.260 24 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.260 24 G C -0.244 174.577 174.900 -0.132 0.000 0.977 24 G CA 0.366 45.412 45.100 -0.090 0.000 0.641 24 G HN 0.683 nan 8.290 nan 0.000 0.533 25 H N 1.563 120.673 119.070 0.066 0.000 2.944 25 H HA 0.328 4.882 4.556 -0.002 0.000 0.278 25 H C 0.608 176.030 175.328 0.157 0.000 1.083 25 H CA 0.362 56.461 56.048 0.085 0.000 1.479 25 H CB 0.543 30.338 29.762 0.055 0.000 1.486 25 H HN 0.386 nan 8.280 nan 0.000 0.493 26 K N 3.747 124.269 120.400 0.203 0.000 2.110 26 K HA 0.481 4.800 4.320 -0.002 0.000 0.263 26 K C -0.438 176.301 176.600 0.231 0.000 0.975 26 K CA -0.589 55.770 56.287 0.120 0.000 0.895 26 K CB 1.577 34.087 32.500 0.016 0.000 1.060 26 K HN 0.427 nan 8.250 nan 0.000 0.448 27 F N -2.585 117.347 119.950 -0.030 0.000 2.741 27 F HA 0.539 5.065 4.527 -0.002 0.000 0.311 27 F C -1.322 174.455 175.800 -0.039 0.000 1.149 27 F CA -0.936 57.038 58.000 -0.043 0.000 0.930 27 F CB 1.296 40.243 39.000 -0.088 0.000 1.312 27 F HN 0.294 nan 8.300 nan 0.000 0.450 28 S N 0.811 116.588 115.700 0.128 0.000 2.548 28 S HA 0.861 5.330 4.470 -0.002 0.000 0.286 28 S C -1.509 173.211 174.600 0.200 0.000 1.098 28 S CA -0.807 57.434 58.200 0.069 0.000 0.930 28 S CB 2.196 65.420 63.200 0.039 0.000 1.070 28 S HN 0.668 nan 8.310 nan 0.000 0.480 29 V N 1.908 121.940 119.914 0.197 0.000 2.638 29 V HA 0.620 4.739 4.120 -0.002 0.000 0.306 29 V C -0.622 175.628 176.094 0.260 0.000 1.052 29 V CA -0.578 61.898 62.300 0.293 0.000 0.885 29 V CB 2.105 34.145 31.823 0.362 0.000 0.999 29 V HN 0.871 nan 8.190 nan 0.000 0.424 30 S N 2.341 118.208 115.700 0.277 0.000 2.473 30 S HA 0.844 5.313 4.470 -0.002 0.000 0.307 30 S C 0.140 174.877 174.600 0.229 0.000 1.094 30 S CA -0.529 57.798 58.200 0.211 0.000 1.070 30 S CB 1.855 65.130 63.200 0.125 0.000 1.019 30 S HN 1.124 nan 8.310 nan 0.000 0.480 31 G N 1.622 110.517 108.800 0.159 0.000 2.542 31 G HA2 0.696 4.655 3.960 -0.002 0.000 0.311 31 G HA3 0.696 4.655 3.960 -0.002 0.000 0.311 31 G C -1.452 173.340 174.900 -0.181 0.000 1.298 31 G CA -0.681 44.336 45.100 -0.140 0.000 0.973 31 G HN 0.592 nan 8.290 nan 0.000 0.487 32 E N -0.054 119.970 120.200 -0.293 0.000 2.314 32 E HA 0.707 5.056 4.350 -0.002 0.000 0.272 32 E C -0.020 176.419 176.600 -0.268 0.000 0.884 32 E CA -0.804 55.469 56.400 -0.210 0.000 0.753 32 E CB 2.726 32.343 29.700 -0.138 0.000 1.213 32 E HN 0.904 nan 8.360 nan 0.000 0.432 33 G N 1.566 110.241 108.800 -0.208 0.000 2.392 33 G HA2 0.347 4.306 3.960 -0.002 0.000 0.260 33 G HA3 0.347 4.306 3.960 -0.002 0.000 0.260 33 G C -1.661 173.127 174.900 -0.185 0.000 1.226 33 G CA -0.620 44.353 45.100 -0.211 0.000 0.913 33 G HN 0.584 nan 8.290 nan 0.000 0.483 34 E N -1.467 118.598 120.200 -0.224 0.000 2.412 34 E HA 0.623 4.972 4.350 -0.002 0.000 0.279 34 E C -0.586 175.787 176.600 -0.380 0.000 0.984 34 E CA -0.921 55.339 56.400 -0.235 0.000 0.788 34 E CB 1.852 31.474 29.700 -0.130 0.000 1.277 34 E HN 1.294 nan 8.360 nan 0.000 0.455 35 G N 0.321 108.808 108.800 -0.521 0.000 2.571 35 G HA2 0.486 4.445 3.960 -0.002 0.000 0.304 35 G HA3 0.486 4.445 3.960 -0.002 0.000 0.304 35 G C -1.636 173.231 174.900 -0.056 0.000 1.314 35 G CA -0.491 44.185 45.100 -0.707 0.000 0.975 35 G HN 0.425 nan 8.290 nan 0.000 0.485 36 D N 1.185 121.667 120.400 0.136 0.000 2.363 36 D HA 0.450 5.089 4.640 -0.002 0.000 0.258 36 D C 1.217 177.733 176.300 0.361 0.000 1.259 36 D CA -0.039 54.145 54.000 0.307 0.000 0.921 36 D CB 1.207 42.184 40.800 0.294 0.000 1.201 36 D HN 0.389 nan 8.370 nan 0.000 0.524 37 A N 1.821 124.906 122.820 0.442 0.000 2.024 37 A HA -0.155 4.164 4.320 -0.002 0.000 0.220 37 A C 2.013 179.684 177.584 0.145 0.000 1.164 37 A CA 1.670 53.898 52.037 0.318 0.000 0.643 37 A CB -0.397 18.766 19.000 0.271 0.000 0.806 37 A HN 0.508 nan 8.150 nan 0.000 0.451 38 T N -1.277 113.305 114.554 0.047 0.000 2.778 38 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 38 T C 0.906 175.328 174.700 -0.463 0.000 1.050 38 T CA 1.882 63.821 62.100 -0.269 0.000 1.137 38 T CB -0.401 68.181 68.868 -0.477 0.000 0.860 38 T HN 0.715 nan 8.240 nan 0.000 0.468 39 Y N -0.546 119.845 120.300 0.152 0.000 2.557 39 Y HA 0.465 5.014 4.550 -0.002 0.000 0.247 39 Y C 1.647 177.679 175.900 0.220 0.000 1.164 39 Y CA -0.622 57.578 58.100 0.168 0.000 1.218 39 Y CB 0.078 38.646 38.460 0.180 0.000 1.210 39 Y HN 0.184 nan 8.280 nan 0.000 0.529 40 G N 1.451 110.410 108.800 0.264 0.000 2.225 40 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.267 40 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.267 40 G C 0.146 175.163 174.900 0.194 0.000 1.024 40 G CA 0.504 45.741 45.100 0.228 0.000 0.784 40 G HN 0.373 nan 8.290 nan 0.000 0.507 41 K N -0.265 120.227 120.400 0.152 0.000 2.206 41 K HA 0.731 5.050 4.320 -0.002 0.000 0.264 41 K C -0.105 176.380 176.600 -0.192 0.000 0.967 41 K CA -0.889 55.327 56.287 -0.119 0.000 0.844 41 K CB 0.662 33.154 32.500 -0.014 0.000 1.099 41 K HN 0.153 nan 8.250 nan 0.000 0.441 42 L N 3.130 124.157 121.223 -0.327 0.000 2.365 42 L HA 0.483 4.822 4.340 -0.002 0.000 0.273 42 L C -0.553 176.141 176.870 -0.293 0.000 1.000 42 L CA -0.780 53.877 54.840 -0.304 0.000 0.819 42 L CB 2.239 44.160 42.059 -0.230 0.000 1.284 42 L HN 0.751 nan 8.230 nan 0.000 0.418 43 T N 1.354 115.755 114.554 -0.255 0.000 2.881 43 T HA 0.811 5.160 4.350 -0.002 0.000 0.291 43 T C -0.791 173.774 174.700 -0.224 0.000 0.990 43 T CA -0.618 61.356 62.100 -0.210 0.000 0.976 43 T CB 1.135 69.899 68.868 -0.174 0.000 0.970 43 T HN 0.318 nan 8.240 nan 0.000 0.438 44 L N 1.787 122.871 121.223 -0.233 0.000 2.424 44 L HA 0.678 5.017 4.340 -0.002 0.000 0.258 44 L C -0.569 176.045 176.870 -0.426 0.000 0.995 44 L CA -0.973 53.632 54.840 -0.392 0.000 0.821 44 L CB 2.819 44.550 42.059 -0.547 0.000 1.383 44 L HN 0.642 nan 8.230 nan 0.000 0.410 45 K N 1.753 121.839 120.400 -0.523 0.000 2.413 45 K HA 0.629 4.948 4.320 -0.002 0.000 0.257 45 K C -1.802 174.478 176.600 -0.534 0.000 0.946 45 K CA -0.391 55.666 56.287 -0.383 0.000 0.823 45 K CB 1.034 33.412 32.500 -0.203 0.000 1.109 45 K HN 0.340 nan 8.250 nan 0.000 0.427 46 F N 4.749 124.646 119.950 -0.089 0.000 2.469 46 F HA 0.507 5.033 4.527 -0.001 0.000 0.332 46 F C 0.036 175.840 175.800 0.006 0.000 1.103 46 F CA -0.847 57.134 58.000 -0.031 0.000 0.979 46 F CB 1.345 40.326 39.000 -0.032 0.000 1.137 46 F HN 0.235 nan 8.300 nan 0.000 0.463 47 I N 2.471 123.254 120.570 0.354 0.000 2.465 47 I HA 0.254 4.423 4.170 -0.002 0.000 0.291 47 I C -0.837 175.563 176.117 0.472 0.000 1.014 47 I CA -0.720 60.795 61.300 0.359 0.000 1.093 47 I CB 1.874 39.985 38.000 0.186 0.000 1.267 47 I HN 0.601 nan 8.210 nan 0.000 0.431 48 C N 5.233 124.843 119.300 0.516 0.000 2.416 48 C HA 0.212 4.671 4.460 -0.002 0.000 0.355 48 C C 1.804 176.922 174.990 0.214 0.000 1.211 48 C CA -0.077 59.136 59.018 0.325 0.000 1.699 48 C CB -0.908 26.949 27.740 0.194 0.000 2.310 48 C HN 0.971 nan 8.230 nan 0.000 0.539 49 T N 0.766 115.428 114.554 0.179 0.000 3.113 49 T HA -0.058 4.291 4.350 -0.002 0.000 0.256 49 T C 1.241 175.999 174.700 0.098 0.000 1.131 49 T CA 1.226 63.401 62.100 0.125 0.000 1.074 49 T CB -0.351 68.580 68.868 0.104 0.000 0.944 49 T HN 0.826 nan 8.240 nan 0.000 0.516 50 T N -2.261 112.357 114.554 0.107 0.000 3.086 50 T HA 0.620 4.969 4.350 -0.002 0.000 0.250 50 T C 1.278 176.020 174.700 0.070 0.000 1.074 50 T CA 0.179 62.331 62.100 0.085 0.000 0.988 50 T CB 0.254 69.184 68.868 0.103 0.000 0.988 50 T HN 0.785 nan 8.240 nan 0.000 0.530 51 G N 1.247 110.088 108.800 0.069 0.000 2.178 51 G HA2 0.096 4.055 3.960 -0.002 0.000 0.147 51 G HA3 0.096 4.055 3.960 -0.002 0.000 0.147 51 G C -1.581 173.337 174.900 0.030 0.000 1.245 51 G CA -0.966 44.161 45.100 0.045 0.000 1.275 51 G HN 0.341 nan 8.290 nan 0.000 0.491 52 K N 0.544 120.936 120.400 -0.013 0.000 2.276 52 K HA 0.657 4.976 4.320 -0.002 0.000 0.283 52 K C 0.043 176.553 176.600 -0.150 0.000 1.044 52 K CA -0.535 55.710 56.287 -0.069 0.000 0.944 52 K CB 1.036 33.478 32.500 -0.097 0.000 1.012 52 K HN 0.542 nan 8.250 nan 0.000 0.472 53 L N 7.153 128.226 121.223 -0.250 0.000 2.462 53 L HA 0.189 4.528 4.340 -0.002 0.000 0.272 53 L C -1.541 175.067 176.870 -0.438 0.000 1.166 53 L CA -0.800 53.733 54.840 -0.512 0.000 0.880 53 L CB 0.697 42.242 42.059 -0.857 0.000 1.142 53 L HN 0.646 nan 8.230 nan 0.000 0.473 54 P HA 0.027 nan 4.420 nan 0.000 0.249 54 P C -0.409 176.600 177.300 -0.485 0.000 1.229 54 P CA 0.387 63.239 63.100 -0.413 0.000 0.788 54 P CB 0.169 31.605 31.700 -0.440 0.000 1.072 55 V N -4.786 114.760 119.914 -0.613 0.000 3.074 55 V HA 0.717 4.836 4.120 -0.002 0.000 0.314 55 V C -3.193 172.610 176.094 -0.486 0.000 1.117 55 V CA -3.362 58.551 62.300 -0.646 0.000 1.014 55 V CB 1.435 32.923 31.823 -0.558 0.000 1.057 55 V HN -0.339 nan 8.190 nan 0.000 0.438 56 P HA 0.212 nan 4.420 nan 0.000 0.271 56 P C -0.145 177.107 177.300 -0.080 0.000 1.216 56 P CA 0.194 63.212 63.100 -0.138 0.000 0.776 56 P CB 0.415 32.046 31.700 -0.115 0.000 0.881 57 W N 4.141 125.475 121.300 0.057 0.000 2.321 57 W HA -0.146 4.512 4.660 -0.002 0.000 0.306 57 W C -0.639 175.926 176.519 0.078 0.000 1.217 57 W CA 1.548 58.939 57.345 0.076 0.000 1.257 57 W CB -2.398 27.184 29.460 0.205 0.000 1.145 57 W HN 0.547 nan 8.180 nan 0.000 0.509 58 P HA -0.201 nan 4.420 nan 0.000 0.219 58 P C 1.573 179.099 177.300 0.378 0.000 1.146 58 P CA 2.759 66.079 63.100 0.366 0.000 0.808 58 P CB -0.583 31.323 31.700 0.344 0.000 0.779 59 T N -3.705 110.938 114.554 0.148 0.000 3.051 59 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 59 T C 1.479 176.460 174.700 0.470 0.000 1.127 59 T CA 0.837 63.104 62.100 0.279 0.000 1.107 59 T CB -0.978 67.963 68.868 0.122 0.000 0.898 59 T HN 0.089 nan 8.240 nan 0.000 0.517 60 L N 0.249 121.653 121.223 0.303 0.000 2.585 60 L HA 0.233 4.572 4.340 -0.002 0.000 0.226 60 L C 2.491 179.456 176.870 0.158 0.000 1.113 60 L CA -0.120 54.853 54.840 0.222 0.000 0.876 60 L CB -0.138 41.981 42.059 0.100 0.000 1.072 60 L HN 0.120 nan 8.230 nan 0.000 0.468 61 V N 0.603 120.614 119.914 0.163 0.000 2.282 61 V HA -0.329 3.790 4.120 -0.002 0.000 0.249 61 V C 2.758 178.881 176.094 0.050 0.000 1.057 61 V CA 2.760 65.046 62.300 -0.024 0.000 1.032 61 V CB -0.939 30.689 31.823 -0.325 0.000 0.645 61 V HN 0.677 nan 8.190 nan 0.000 0.447 62 T N -3.789 110.899 114.554 0.223 0.000 3.035 62 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 62 T C 1.663 176.507 174.700 0.240 0.000 1.109 62 T CA 1.631 63.877 62.100 0.245 0.000 1.119 62 T CB -0.336 68.773 68.868 0.403 0.000 0.900 62 T HN 0.462 nan 8.240 nan 0.000 0.503 63 T N 1.885 116.576 114.554 0.228 0.000 2.809 63 T HA 0.306 4.655 4.350 -0.002 0.000 0.260 63 T C 0.934 175.704 174.700 0.116 0.000 1.039 63 T CA 0.316 62.525 62.100 0.181 0.000 1.141 63 T CB -0.297 68.673 68.868 0.171 0.000 0.869 63 T HN 0.311 nan 8.240 nan 0.000 0.437 69 Q N 0.330 120.064 119.800 -0.111 0.000 2.482 69 Q HA 0.001 4.340 4.340 -0.002 0.000 0.209 69 Q C 2.017 177.712 176.000 -0.509 0.000 0.961 69 Q CA 1.341 56.870 55.803 -0.455 0.000 0.945 69 Q CB 0.113 28.256 28.738 -0.991 0.000 1.012 69 Q HN 1.120 nan 8.270 nan 0.000 0.515 70 C N -1.476 117.659 119.300 -0.274 0.000 2.430 70 C HA -0.017 4.442 4.460 -0.002 0.000 0.288 70 C C 1.566 176.138 174.990 -0.696 0.000 1.448 70 C CA -0.196 58.551 59.018 -0.452 0.000 1.784 70 C CB -1.349 26.047 27.740 -0.573 0.000 1.776 70 C HN 0.276 nan 8.230 nan 0.000 0.547 71 F N 2.027 121.892 119.950 -0.141 0.000 2.765 71 F HA 0.213 4.738 4.527 -0.003 0.000 0.302 71 F C 1.573 177.367 175.800 -0.009 0.000 1.111 71 F CA -0.077 57.906 58.000 -0.029 0.000 1.359 71 F CB -0.456 38.564 39.000 0.034 0.000 1.097 71 F HN 0.031 nan 8.300 nan 0.000 0.577 72 S N 0.892 116.641 115.700 0.082 0.000 2.568 72 S HA 0.051 4.520 4.470 -0.002 0.000 0.282 72 S C 0.524 175.210 174.600 0.143 0.000 1.338 72 S CA -0.538 57.717 58.200 0.092 0.000 1.045 72 S CB 0.536 63.781 63.200 0.075 0.000 0.873 72 S HN 0.269 nan 8.310 nan 0.000 0.516 73 R N 1.834 122.382 120.500 0.080 0.000 2.210 73 R HA 0.177 4.516 4.340 -0.002 0.000 0.338 73 R C -1.565 174.724 176.300 -0.018 0.000 1.062 73 R CA -0.208 55.932 56.100 0.067 0.000 0.902 73 R CB 0.067 30.397 30.300 0.050 0.000 1.050 73 R HN 0.577 nan 8.270 nan 0.000 0.461 74 Y N 6.247 126.524 120.300 -0.039 0.000 2.383 74 Y HA 0.273 4.822 4.550 -0.002 0.000 0.344 74 Y C -1.650 174.191 175.900 -0.097 0.000 0.986 74 Y CA -2.237 55.817 58.100 -0.077 0.000 1.175 74 Y CB 1.074 39.490 38.460 -0.073 0.000 1.152 74 Y HN 0.591 nan 8.280 nan 0.000 0.511 75 P HA -0.080 nan 4.420 nan 0.000 0.267 75 P C 0.552 177.815 177.300 -0.062 0.000 1.201 75 P CA 0.250 63.312 63.100 -0.063 0.000 0.775 75 P CB 0.866 32.490 31.700 -0.127 0.000 0.854 76 D N 1.172 121.585 120.400 0.022 0.000 2.133 76 D HA -0.275 4.364 4.640 -0.002 0.000 0.192 76 D C 1.525 177.844 176.300 0.033 0.000 1.001 76 D CA 1.457 55.479 54.000 0.036 0.000 0.844 76 D CB -0.249 40.589 40.800 0.063 0.000 0.944 76 D HN 0.590 nan 8.370 nan 0.000 0.447 77 H N -0.652 118.438 119.070 0.034 0.000 2.561 77 H HA 0.010 4.565 4.556 -0.001 0.000 0.278 77 H C 1.152 176.529 175.328 0.080 0.000 1.014 77 H CA 0.621 56.694 56.048 0.041 0.000 1.211 77 H CB -0.300 29.479 29.762 0.028 0.000 1.365 77 H HN 0.335 nan 8.280 nan 0.000 0.594 78 M N 1.336 120.736 119.600 -0.334 0.000 2.346 78 M HA 0.096 4.575 4.480 -0.002 0.000 0.280 78 M C 1.798 178.141 176.300 0.071 0.000 1.075 78 M CA -0.116 55.127 55.300 -0.095 0.000 0.989 78 M CB 0.586 33.038 32.600 -0.246 0.000 1.447 78 M HN 0.190 nan 8.290 nan 0.000 0.511 79 K N 0.830 121.223 120.400 -0.012 0.000 2.280 79 K HA -0.157 4.162 4.320 -0.002 0.000 0.202 79 K C 1.456 177.961 176.600 -0.158 0.000 1.047 79 K CA 1.088 57.340 56.287 -0.060 0.000 0.942 79 K CB -0.250 32.222 32.500 -0.047 0.000 0.739 79 K HN 0.444 nan 8.250 nan 0.000 0.457 80 Q N 0.638 120.303 119.800 -0.225 0.000 2.444 80 Q HA -0.074 4.265 4.340 -0.002 0.000 0.206 80 Q C 0.257 175.937 176.000 -0.534 0.000 0.948 80 Q CA 0.786 56.376 55.803 -0.356 0.000 0.946 80 Q CB -0.104 28.411 28.738 -0.372 0.000 1.027 80 Q HN 0.578 nan 8.270 nan 0.000 0.513 81 H N 0.169 119.149 119.070 -0.150 0.000 2.594 81 H HA 0.181 4.736 4.556 -0.002 0.000 0.279 81 H C -0.492 174.652 175.328 -0.307 0.000 1.042 81 H CA -0.205 55.742 56.048 -0.168 0.000 1.177 81 H CB 0.694 30.321 29.762 -0.225 0.000 1.524 81 H HN 0.225 nan 8.280 nan 0.000 0.537 82 D N 1.008 121.129 120.400 -0.465 0.000 2.494 82 D HA -0.049 4.590 4.640 -0.002 0.000 0.217 82 D C 1.000 177.069 176.300 -0.384 0.000 1.153 82 D CA -0.556 52.947 54.000 -0.828 0.000 0.954 82 D CB -0.334 39.836 40.800 -1.049 0.000 1.034 82 D HN 0.083 nan 8.370 nan 0.000 0.518 83 F N 3.341 123.027 119.950 -0.440 0.000 2.134 83 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 83 F C 1.118 176.690 175.800 -0.381 0.000 1.097 83 F CA 1.400 59.140 58.000 -0.433 0.000 1.264 83 F CB -0.170 38.472 39.000 -0.597 0.000 1.001 83 F HN 0.220 nan 8.300 nan 0.000 0.479 84 F N 1.081 120.899 119.950 -0.221 0.000 2.102 84 F HA -0.111 4.414 4.527 -0.002 0.000 0.298 84 F C 2.369 178.027 175.800 -0.236 0.000 1.105 84 F CA 1.674 59.531 58.000 -0.238 0.000 1.239 84 F CB -0.996 37.966 39.000 -0.062 0.000 0.991 84 F HN -0.163 nan 8.300 nan 0.000 0.474 85 K N 0.208 120.513 120.400 -0.159 0.000 2.148 85 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 85 K C 2.264 178.804 176.600 -0.099 0.000 1.050 85 K CA 1.436 57.592 56.287 -0.218 0.000 0.942 85 K CB -0.439 31.869 32.500 -0.319 0.000 0.724 85 K HN 0.322 nan 8.250 nan 0.000 0.446 86 S N 0.945 116.514 115.700 -0.218 0.000 2.419 86 S HA -0.077 4.392 4.470 -0.002 0.000 0.233 86 S C 2.089 176.573 174.600 -0.194 0.000 1.016 86 S CA 0.923 59.006 58.200 -0.196 0.000 0.974 86 S CB -0.101 62.958 63.200 -0.235 0.000 0.786 86 S HN 0.268 nan 8.310 nan 0.000 0.492 87 A N 1.006 123.654 122.820 -0.287 0.000 2.208 87 A HA 0.397 4.716 4.320 -0.002 0.000 0.209 87 A C 1.013 178.592 177.584 -0.008 0.000 1.161 87 A CA 0.179 52.097 52.037 -0.198 0.000 0.782 87 A CB -0.334 18.489 19.000 -0.296 0.000 0.816 87 A HN 0.495 nan 8.150 nan 0.000 0.477 88 M N 0.029 119.669 119.600 0.066 0.000 2.288 88 M HA 0.226 4.705 4.480 -0.002 0.000 0.334 88 M C -1.685 174.673 176.300 0.098 0.000 1.150 88 M CA -2.401 53.008 55.300 0.181 0.000 1.118 88 M CB 0.341 33.198 32.600 0.429 0.000 1.501 88 M HN -0.022 nan 8.290 nan 0.000 0.462 89 P HA 0.025 nan 4.420 nan 0.000 0.245 89 P C 0.358 177.746 177.300 0.147 0.000 1.203 89 P CA 0.788 63.991 63.100 0.172 0.000 0.792 89 P CB 0.351 32.052 31.700 0.001 0.000 0.997 90 E N 0.720 120.966 120.200 0.076 0.000 2.160 90 E HA 0.104 4.453 4.350 -0.002 0.000 0.195 90 E C 1.454 178.084 176.600 0.051 0.000 0.991 90 E CA 1.416 57.850 56.400 0.056 0.000 0.810 90 E CB -0.851 28.873 29.700 0.039 0.000 0.742 90 E HN 0.380 nan 8.360 nan 0.000 0.466 91 G N -0.754 108.075 108.800 0.049 0.000 2.549 91 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.404 91 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.404 91 G C -1.172 173.769 174.900 0.068 0.000 1.292 91 G CA -0.550 44.538 45.100 -0.021 0.000 0.935 91 G HN 0.291 nan 8.290 nan 0.000 0.512 92 Y N -2.961 117.391 120.300 0.086 0.000 2.588 92 Y HA 0.765 5.315 4.550 -0.000 0.000 0.343 92 Y C -0.181 175.803 175.900 0.140 0.000 1.065 92 Y CA -1.663 56.519 58.100 0.137 0.000 1.038 92 Y CB 1.085 39.680 38.460 0.225 0.000 1.297 92 Y HN 0.752 nan 8.280 nan 0.000 0.467 93 V N 2.845 122.979 119.914 0.367 0.000 2.465 93 V HA 0.365 4.484 4.120 -0.002 0.000 0.279 93 V C -0.448 175.843 176.094 0.328 0.000 1.045 93 V CA -0.478 61.980 62.300 0.263 0.000 0.938 93 V CB 1.219 33.137 31.823 0.158 0.000 0.986 93 V HN 0.845 nan 8.190 nan 0.000 0.467 94 Q N 3.701 123.679 119.800 0.298 0.000 2.327 94 Q HA 0.506 4.845 4.340 -0.002 0.000 0.270 94 Q C -0.997 175.096 176.000 0.154 0.000 1.022 94 Q CA -0.469 55.489 55.803 0.259 0.000 0.773 94 Q CB 1.567 30.519 28.738 0.357 0.000 1.251 94 Q HN 0.822 nan 8.270 nan 0.000 0.457 95 E N 1.663 121.917 120.200 0.091 0.000 2.238 95 E HA 0.821 5.170 4.350 -0.002 0.000 0.267 95 E C -1.553 175.058 176.600 0.018 0.000 0.887 95 E CA -0.865 55.567 56.400 0.054 0.000 0.769 95 E CB 2.187 31.904 29.700 0.028 0.000 1.187 95 E HN 0.626 nan 8.360 nan 0.000 0.416 96 A N 1.630 124.473 122.820 0.037 0.000 2.572 96 A HA 0.705 5.024 4.320 -0.002 0.000 0.295 96 A C -0.994 176.605 177.584 0.023 0.000 1.072 96 A CA -0.712 51.335 52.037 0.016 0.000 0.691 96 A CB 2.034 21.079 19.000 0.075 0.000 1.291 96 A HN 0.435 nan 8.150 nan 0.000 0.404 97 T N 1.952 116.504 114.554 -0.002 0.000 2.786 97 T HA 0.561 4.910 4.350 -0.002 0.000 0.283 97 T C -0.546 174.069 174.700 -0.142 0.000 0.992 97 T CA 0.076 62.171 62.100 -0.007 0.000 0.954 97 T CB 0.257 69.150 68.868 0.042 0.000 0.934 97 T HN 0.422 nan 8.240 nan 0.000 0.440 98 I N 2.786 123.232 120.570 -0.207 0.000 2.354 98 I HA 0.317 4.486 4.170 -0.002 0.000 0.286 98 I C 0.111 175.941 176.117 -0.479 0.000 1.007 98 I CA -0.600 60.377 61.300 -0.539 0.000 1.167 98 I CB 1.393 38.999 38.000 -0.657 0.000 1.320 98 I HN 0.480 nan 8.210 nan 0.000 0.458 99 S N 6.426 121.840 115.700 -0.478 0.000 2.423 99 S HA 0.471 4.940 4.470 -0.002 0.000 0.317 99 S C -0.363 174.006 174.600 -0.386 0.000 1.065 99 S CA -0.495 57.510 58.200 -0.324 0.000 1.111 99 S CB 0.133 63.215 63.200 -0.198 0.000 0.968 99 S HN 0.264 nan 8.310 nan 0.000 0.474 100 F N 3.113 122.964 119.950 -0.165 0.000 2.471 100 F HA 0.228 4.754 4.527 -0.002 0.000 0.365 100 F C 0.990 176.736 175.800 -0.090 0.000 1.095 100 F CA -0.568 57.377 58.000 -0.091 0.000 1.174 100 F CB 0.509 39.491 39.000 -0.030 0.000 1.105 100 F HN 0.397 nan 8.300 nan 0.000 0.535 101 K N 4.203 124.642 120.400 0.064 0.000 2.484 101 K HA -0.082 4.237 4.320 -0.002 0.000 0.280 101 K C 0.053 176.676 176.600 0.038 0.000 1.013 101 K CA 0.306 56.606 56.287 0.022 0.000 1.029 101 K CB 0.196 32.706 32.500 0.015 0.000 0.902 101 K HN 0.746 nan 8.250 nan 0.000 0.481 102 D N 1.511 121.913 120.400 0.002 0.000 3.076 102 D HA -0.192 4.447 4.640 -0.002 0.000 0.218 102 D C -0.448 175.846 176.300 -0.010 0.000 1.156 102 D CA 1.447 55.445 54.000 -0.003 0.000 0.921 102 D CB -0.648 40.158 40.800 0.011 0.000 1.113 102 D HN 0.750 nan 8.370 nan 0.000 0.418 103 D N -1.965 118.417 120.400 -0.030 0.000 3.236 103 D HA 0.558 5.197 4.640 -0.002 0.000 0.325 103 D C 0.698 176.822 176.300 -0.294 0.000 1.352 103 D CA 0.283 54.228 54.000 -0.092 0.000 0.979 103 D CB 0.543 41.353 40.800 0.016 0.000 1.410 103 D HN 0.004 nan 8.370 nan 0.000 0.588 104 G N -0.809 107.510 108.800 -0.801 0.000 2.535 104 G HA2 0.486 4.445 3.960 -0.002 0.000 0.282 104 G HA3 0.486 4.445 3.960 -0.002 0.000 0.282 104 G C -0.471 173.898 174.900 -0.884 0.000 1.350 104 G CA -0.275 44.037 45.100 -1.313 0.000 1.039 104 G HN 0.661 nan 8.290 nan 0.000 0.509 105 N N -2.821 115.536 118.700 -0.572 0.000 2.262 105 N HA 0.501 5.240 4.740 -0.002 0.000 0.295 105 N C -1.844 173.894 175.510 0.381 0.000 1.161 105 N CA -0.845 52.185 53.050 -0.032 0.000 0.767 105 N CB 1.682 40.143 38.487 -0.044 0.000 1.499 105 N HN 0.328 nan 8.380 nan 0.000 0.476 106 Y N 0.025 120.529 120.300 0.339 0.000 2.360 106 Y HA 0.498 5.047 4.550 -0.001 0.000 0.337 106 Y C -0.060 175.909 175.900 0.115 0.000 1.039 106 Y CA -1.071 57.195 58.100 0.276 0.000 1.109 106 Y CB 1.576 40.214 38.460 0.296 0.000 1.201 106 Y HN 0.402 nan 8.280 nan 0.000 0.458 107 K N 1.898 122.456 120.400 0.263 0.000 2.345 107 K HA 0.614 4.933 4.320 -0.002 0.000 0.255 107 K C -0.628 176.039 176.600 0.113 0.000 0.934 107 K CA -0.756 55.617 56.287 0.145 0.000 0.801 107 K CB 1.992 34.553 32.500 0.101 0.000 1.137 107 K HN 0.750 nan 8.250 nan 0.000 0.424 108 T N -0.197 114.415 114.554 0.096 0.000 2.893 108 T HA 0.555 4.904 4.350 -0.002 0.000 0.291 108 T C -0.733 174.008 174.700 0.068 0.000 1.028 108 T CA -1.041 61.105 62.100 0.076 0.000 0.995 108 T CB 1.983 70.911 68.868 0.101 0.000 1.051 108 T HN 0.608 nan 8.240 nan 0.000 0.470 109 R N 1.046 121.581 120.500 0.057 0.000 2.538 109 R HA 0.720 5.059 4.340 -0.002 0.000 0.292 109 R C -1.642 174.696 176.300 0.064 0.000 1.008 109 R CA -0.592 55.544 56.100 0.061 0.000 0.896 109 R CB 1.534 31.861 30.300 0.046 0.000 1.187 109 R HN 1.055 nan 8.270 nan 0.000 0.440 110 A N 3.564 126.437 122.820 0.088 0.000 2.498 110 A HA 0.541 4.860 4.320 -0.002 0.000 0.298 110 A C -1.352 176.283 177.584 0.086 0.000 1.075 110 A CA -0.786 51.301 52.037 0.085 0.000 0.714 110 A CB 1.842 20.906 19.000 0.107 0.000 1.299 110 A HN 0.770 nan 8.150 nan 0.000 0.407 111 E N 0.600 120.828 120.200 0.047 0.000 2.187 111 E HA 0.525 4.874 4.350 -0.002 0.000 0.268 111 E C -1.384 175.186 176.600 -0.051 0.000 0.896 111 E CA -0.756 55.653 56.400 0.014 0.000 0.766 111 E CB 2.336 32.045 29.700 0.015 0.000 1.142 111 E HN 0.334 nan 8.360 nan 0.000 0.408 112 V N 4.218 124.025 119.914 -0.177 0.000 2.350 112 V HA 0.419 4.538 4.120 -0.002 0.000 0.285 112 V C -0.242 175.644 176.094 -0.348 0.000 1.014 112 V CA -0.578 61.531 62.300 -0.318 0.000 0.831 112 V CB 0.688 32.154 31.823 -0.594 0.000 1.000 112 V HN 0.689 nan 8.190 nan 0.000 0.433 113 K N 3.242 123.515 120.400 -0.211 0.000 2.607 113 K HA 0.617 4.936 4.320 -0.002 0.000 0.287 113 K C -1.560 174.972 176.600 -0.113 0.000 0.996 113 K CA -0.939 55.279 56.287 -0.115 0.000 0.876 113 K CB 1.494 33.978 32.500 -0.027 0.000 1.496 113 K HN 0.182 nan 8.250 nan 0.000 0.415 114 F N 1.531 121.464 119.950 -0.027 0.000 2.412 114 F HA 0.217 4.742 4.527 -0.003 0.000 0.348 114 F C 0.373 176.161 175.800 -0.019 0.000 1.102 114 F CA 0.098 58.083 58.000 -0.025 0.000 1.196 114 F CB 1.097 40.067 39.000 -0.049 0.000 1.144 114 F HN 0.314 nan 8.300 nan 0.000 0.541 115 E N 3.059 123.355 120.200 0.161 0.000 2.101 115 E HA 0.361 4.710 4.350 -0.002 0.000 0.260 115 E C 0.733 177.404 176.600 0.119 0.000 0.897 115 E CA 0.022 56.483 56.400 0.102 0.000 0.744 115 E CB 1.100 30.831 29.700 0.051 0.000 1.140 115 E HN 0.832 nan 8.360 nan 0.000 0.419 116 G N 4.680 113.539 108.800 0.098 0.000 2.591 116 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.298 116 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.298 116 G C 0.417 175.384 174.900 0.112 0.000 1.195 116 G CA 0.336 45.476 45.100 0.066 0.000 0.989 116 G HN 0.539 nan 8.290 nan 0.000 0.551 117 D N 1.382 121.844 120.400 0.102 0.000 2.328 117 D HA 0.246 4.885 4.640 -0.002 0.000 0.221 117 D C 0.742 177.228 176.300 0.310 0.000 1.072 117 D CA 0.905 54.983 54.000 0.130 0.000 0.850 117 D CB 0.190 41.012 40.800 0.037 0.000 0.922 117 D HN 0.288 nan 8.370 nan 0.000 0.516 118 T N 1.500 116.218 114.554 0.274 0.000 2.794 118 T HA 0.230 4.579 4.350 -0.002 0.000 0.280 118 T C -0.083 174.597 174.700 -0.034 0.000 0.987 118 T CA -0.596 61.583 62.100 0.133 0.000 0.993 118 T CB 2.070 70.974 68.868 0.060 0.000 0.939 118 T HN -0.081 nan 8.240 nan 0.000 0.449 119 L N 5.407 126.491 121.223 -0.232 0.000 2.281 119 L HA 0.517 4.856 4.340 -0.002 0.000 0.285 119 L C -0.922 175.862 176.870 -0.145 0.000 1.074 119 L CA -0.160 54.413 54.840 -0.444 0.000 0.817 119 L CB 0.554 42.422 42.059 -0.317 0.000 1.168 119 L HN 0.395 nan 8.230 nan 0.000 0.434 120 V N 5.310 125.135 119.914 -0.150 0.000 2.495 120 V HA 0.380 4.499 4.120 -0.002 0.000 0.298 120 V C -0.150 175.917 176.094 -0.045 0.000 1.031 120 V CA -0.876 61.390 62.300 -0.056 0.000 0.871 120 V CB 1.958 33.761 31.823 -0.034 0.000 0.988 120 V HN 0.774 nan 8.190 nan 0.000 0.432 121 N N 4.154 122.861 118.700 0.011 0.000 2.518 121 N HA 0.382 5.121 4.740 -0.002 0.000 0.254 121 N C -0.618 174.921 175.510 0.048 0.000 0.979 121 N CA -0.454 52.616 53.050 0.032 0.000 0.930 121 N CB 0.987 39.522 38.487 0.081 0.000 1.152 121 N HN 0.583 nan 8.380 nan 0.000 0.505 122 R N 3.522 124.040 120.500 0.031 0.000 2.295 122 R HA 0.526 4.865 4.340 -0.002 0.000 0.324 122 R C -0.570 175.752 176.300 0.037 0.000 0.968 122 R CA -0.582 55.538 56.100 0.033 0.000 0.837 122 R CB 0.980 31.292 30.300 0.020 0.000 1.133 122 R HN 0.526 nan 8.270 nan 0.000 0.450 123 I N 1.543 122.133 120.570 0.034 0.000 2.545 123 I HA 0.278 4.447 4.170 -0.002 0.000 0.292 123 I C -0.245 175.866 176.117 -0.010 0.000 1.040 123 I CA -0.619 60.697 61.300 0.027 0.000 1.068 123 I CB 2.409 40.433 38.000 0.040 0.000 1.251 123 I HN 0.363 nan 8.210 nan 0.000 0.424 124 E N 5.679 125.870 120.200 -0.014 0.000 2.151 124 E HA 0.606 4.955 4.350 -0.002 0.000 0.275 124 E C -1.296 175.272 176.600 -0.053 0.000 0.936 124 E CA -0.741 55.630 56.400 -0.049 0.000 0.777 124 E CB 2.788 32.468 29.700 -0.033 0.000 1.108 124 E HN 0.402 nan 8.360 nan 0.000 0.401 125 L N 3.148 124.301 121.223 -0.117 0.000 2.362 125 L HA 0.552 4.891 4.340 -0.002 0.000 0.275 125 L C -1.306 175.490 176.870 -0.123 0.000 0.998 125 L CA -0.707 54.061 54.840 -0.119 0.000 0.820 125 L CB 1.158 43.101 42.059 -0.193 0.000 1.270 125 L HN 0.291 nan 8.230 nan 0.000 0.415 126 K N 3.134 123.519 120.400 -0.025 0.000 2.463 126 K HA 0.716 5.035 4.320 -0.002 0.000 0.255 126 K C -0.769 175.932 176.600 0.168 0.000 0.942 126 K CA -0.341 55.967 56.287 0.035 0.000 0.814 126 K CB 1.963 34.492 32.500 0.049 0.000 1.122 126 K HN 0.690 nan 8.250 nan 0.000 0.425 127 G N 4.539 113.478 108.800 0.233 0.000 2.461 127 G HA2 0.682 4.641 3.960 -0.002 0.000 0.323 127 G HA3 0.682 4.641 3.960 -0.002 0.000 0.323 127 G C -0.826 174.350 174.900 0.461 0.000 1.229 127 G CA -0.764 44.663 45.100 0.546 0.000 0.941 127 G HN 0.693 nan 8.290 nan 0.000 0.477 128 I N -1.337 119.478 120.570 0.409 0.000 2.969 128 I HA 0.651 4.820 4.170 -0.002 0.000 0.307 128 I C -0.516 175.617 176.117 0.028 0.000 1.149 128 I CA -0.985 60.446 61.300 0.219 0.000 1.008 128 I CB 2.661 40.725 38.000 0.107 0.000 1.232 128 I HN 0.463 nan 8.210 nan 0.000 0.435 129 D N 1.577 121.997 120.400 0.033 0.000 2.981 129 D HA -0.189 4.450 4.640 -0.002 0.000 0.223 129 D C -0.638 175.569 176.300 -0.154 0.000 1.151 129 D CA 1.068 55.029 54.000 -0.064 0.000 0.827 129 D CB -1.078 39.656 40.800 -0.109 0.000 1.101 129 D HN 0.438 nan 8.370 nan 0.000 0.426 130 F N 0.908 120.876 119.950 0.031 0.000 2.399 130 F HA 0.206 4.732 4.527 -0.002 0.000 0.342 130 F C 1.631 177.427 175.800 -0.006 0.000 1.106 130 F CA -0.073 57.926 58.000 -0.003 0.000 1.196 130 F CB 0.709 39.698 39.000 -0.017 0.000 1.163 130 F HN -0.394 nan 8.300 nan 0.000 0.547 131 K N 2.501 122.991 120.400 0.150 0.000 2.298 131 K HA 0.080 4.399 4.320 -0.002 0.000 0.280 131 K C 0.793 177.440 176.600 0.079 0.000 1.032 131 K CA -0.233 56.104 56.287 0.082 0.000 0.958 131 K CB 0.939 33.465 32.500 0.044 0.000 0.978 131 K HN 0.666 nan 8.250 nan 0.000 0.472 132 E N 1.194 121.432 120.200 0.062 0.000 2.085 132 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 132 E C 0.252 176.865 176.600 0.022 0.000 0.994 132 E CA 1.400 57.830 56.400 0.051 0.000 0.801 132 E CB 0.086 29.816 29.700 0.050 0.000 0.743 132 E HN 0.461 nan 8.360 nan 0.000 0.453 133 D N -0.313 120.097 120.400 0.018 0.000 2.892 133 D HA 0.182 4.821 4.640 -0.002 0.000 0.291 133 D C -0.139 176.162 176.300 0.001 0.000 1.341 133 D CA -0.112 53.892 54.000 0.006 0.000 0.844 133 D CB 0.285 41.091 40.800 0.010 0.000 1.093 133 D HN 0.125 nan 8.370 nan 0.000 0.480 134 G N -0.388 108.413 108.800 0.001 0.000 2.563 134 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.283 134 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.283 134 G C 1.107 175.985 174.900 -0.036 0.000 1.309 134 G CA -0.436 44.664 45.100 0.000 0.000 1.022 134 G HN 0.146 nan 8.290 nan 0.000 0.501 135 N N -0.842 117.836 118.700 -0.037 0.000 2.381 135 N HA -0.078 4.661 4.740 -0.002 0.000 0.182 135 N C 2.002 177.408 175.510 -0.173 0.000 1.025 135 N CA 0.671 53.680 53.050 -0.067 0.000 0.888 135 N CB 0.017 38.487 38.487 -0.027 0.000 0.965 135 N HN 0.360 nan 8.380 nan 0.000 0.438 136 I N 0.570 120.998 120.570 -0.237 0.000 2.368 136 I HA -0.051 4.118 4.170 -0.002 0.000 0.238 136 I C 2.100 177.906 176.117 -0.518 0.000 1.076 136 I CA 0.566 61.597 61.300 -0.449 0.000 1.397 136 I CB -0.310 37.307 38.000 -0.637 0.000 1.141 136 I HN -0.047 nan 8.210 nan 0.000 0.430 137 L N 0.288 121.292 121.223 -0.365 0.000 2.376 137 L HA -0.013 4.326 4.340 -0.002 0.000 0.219 137 L C 2.091 178.819 176.870 -0.238 0.000 1.133 137 L CA 0.958 55.589 54.840 -0.349 0.000 0.816 137 L CB -0.839 41.122 42.059 -0.164 0.000 0.933 137 L HN 0.395 nan 8.230 nan 0.000 0.449 138 G N -2.637 106.066 108.800 -0.162 0.000 2.985 138 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.209 138 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.209 138 G C 0.346 175.260 174.900 0.023 0.000 1.165 138 G CA -0.309 44.767 45.100 -0.041 0.000 0.776 138 G HN 0.527 nan 8.290 nan 0.000 0.541 139 H N -0.088 118.913 119.070 -0.114 0.000 2.591 139 H HA -0.119 4.436 4.556 -0.002 0.000 0.325 139 H C 0.608 175.902 175.328 -0.057 0.000 1.096 139 H CA 1.241 57.227 56.048 -0.103 0.000 1.108 139 H CB -0.907 28.791 29.762 -0.106 0.000 1.590 139 H HN 0.485 nan 8.280 nan 0.000 0.399 140 K N 0.744 121.147 120.400 0.005 0.000 2.373 140 K HA 0.265 4.584 4.320 -0.002 0.000 0.202 140 K C 0.694 177.311 176.600 0.028 0.000 1.025 140 K CA -0.039 56.260 56.287 0.020 0.000 1.115 140 K CB 1.094 33.597 32.500 0.006 0.000 0.858 140 K HN 0.175 nan 8.250 nan 0.000 0.525 141 L N 2.129 123.365 121.223 0.021 0.000 2.292 141 L HA 0.220 4.559 4.340 -0.002 0.000 0.284 141 L C 0.353 177.284 176.870 0.102 0.000 1.065 141 L CA -0.557 54.310 54.840 0.045 0.000 0.806 141 L CB 0.972 43.019 42.059 -0.021 0.000 1.175 141 L HN 0.076 nan 8.230 nan 0.000 0.431 142 E N 1.213 121.483 120.200 0.117 0.000 2.404 142 E HA -0.075 4.274 4.350 -0.002 0.000 0.261 142 E C -0.945 175.786 176.600 0.217 0.000 1.074 142 E CA -0.049 56.440 56.400 0.148 0.000 0.917 142 E CB 0.649 30.420 29.700 0.118 0.000 0.965 142 E HN 0.341 nan 8.360 nan 0.000 0.433 143 Y N 4.401 124.760 120.300 0.097 0.000 2.667 143 Y HA 0.098 4.646 4.550 -0.002 0.000 0.340 143 Y C -0.779 175.196 175.900 0.124 0.000 1.303 143 Y CA -0.340 57.829 58.100 0.115 0.000 1.769 143 Y CB -0.884 37.624 38.460 0.080 0.000 1.804 143 Y HN 0.485 nan 8.280 nan 0.000 0.451 144 N N 0.564 119.279 118.700 0.026 0.000 3.243 144 N HA 0.424 5.163 4.740 -0.002 0.000 0.280 144 N C -2.329 173.284 175.510 0.172 0.000 1.545 144 N CA -1.025 52.044 53.050 0.032 0.000 0.854 144 N CB 1.397 39.924 38.487 0.067 0.000 1.612 144 N HN 0.083 nan 8.380 nan 0.000 0.577 145 Y N -0.645 119.667 120.300 0.020 0.000 2.376 145 Y HA 0.422 4.972 4.550 -0.001 0.000 0.321 145 Y C -1.350 174.579 175.900 0.047 0.000 1.189 145 Y CA -0.756 57.391 58.100 0.078 0.000 1.069 145 Y CB 1.542 40.041 38.460 0.065 0.000 1.292 145 Y HN 0.577 nan 8.280 nan 0.000 0.430 146 N N 1.636 120.239 118.700 -0.161 0.000 2.408 146 N HA 0.322 5.061 4.740 -0.002 0.000 0.260 146 N C -0.857 174.474 175.510 -0.298 0.000 1.242 146 N CA -0.225 52.688 53.050 -0.230 0.000 0.959 146 N CB 1.316 39.587 38.487 -0.361 0.000 1.201 146 N HN 0.483 nan 8.380 nan 0.000 0.511 147 S N 0.036 115.512 115.700 -0.374 0.000 2.499 147 S HA 0.332 4.801 4.470 -0.002 0.000 0.279 147 S C -0.604 173.677 174.600 -0.531 0.000 1.219 147 S CA -0.411 57.625 58.200 -0.273 0.000 1.062 147 S CB 0.250 63.379 63.200 -0.118 0.000 0.978 147 S HN 0.436 nan 8.310 nan 0.000 0.489 148 H N 0.825 119.887 119.070 -0.013 0.000 2.894 148 H HA 0.495 5.050 4.556 -0.002 0.000 0.368 148 H C -0.674 174.575 175.328 -0.131 0.000 1.181 148 H CA -1.014 54.995 56.048 -0.064 0.000 1.146 148 H CB 1.076 30.804 29.762 -0.056 0.000 1.839 148 H HN 0.400 nan 8.280 nan 0.000 0.557 149 N N 0.773 119.421 118.700 -0.086 0.000 2.408 149 N HA 0.242 4.981 4.740 -0.002 0.000 0.280 149 N C -1.072 174.124 175.510 -0.522 0.000 1.002 149 N CA -0.503 52.334 53.050 -0.355 0.000 0.907 149 N CB 2.239 40.265 38.487 -0.768 0.000 1.161 149 N HN 0.179 nan 8.380 nan 0.000 0.488 150 V N 3.712 123.333 119.914 -0.488 0.000 2.348 150 V HA 0.218 4.337 4.120 -0.002 0.000 0.270 150 V C -0.550 175.327 176.094 -0.362 0.000 1.037 150 V CA -0.539 61.444 62.300 -0.528 0.000 0.872 150 V CB -0.640 30.811 31.823 -0.621 0.000 1.002 150 V HN 0.465 nan 8.190 nan 0.000 0.464 151 Y N 5.427 125.762 120.300 0.059 0.000 2.365 151 Y HA 0.534 5.083 4.550 -0.001 0.000 0.340 151 Y C 0.369 176.283 175.900 0.023 0.000 1.016 151 Y CA -0.337 57.800 58.100 0.062 0.000 1.196 151 Y CB 0.755 39.257 38.460 0.070 0.000 1.167 151 Y HN 0.458 nan 8.280 nan 0.000 0.509 152 I N 3.753 124.332 120.570 0.015 0.000 2.404 152 I HA 0.450 4.619 4.170 -0.002 0.000 0.293 152 I C -0.176 175.906 176.117 -0.059 0.000 0.992 152 I CA -0.558 60.684 61.300 -0.097 0.000 1.149 152 I CB 1.841 39.637 38.000 -0.340 0.000 1.315 152 I HN 0.603 nan 8.210 nan 0.000 0.446 153 T N 2.291 116.839 114.554 -0.010 0.000 2.906 153 T HA 0.816 5.165 4.350 -0.002 0.000 0.295 153 T C -0.335 174.349 174.700 -0.028 0.000 1.061 153 T CA -0.890 61.218 62.100 0.013 0.000 1.000 153 T CB 1.842 70.735 68.868 0.040 0.000 1.103 153 T HN 0.630 nan 8.240 nan 0.000 0.486 154 A N 1.329 124.143 122.820 -0.011 0.000 2.351 154 A HA 0.565 4.884 4.320 -0.002 0.000 0.257 154 A C 0.051 177.606 177.584 -0.047 0.000 1.087 154 A CA -0.417 51.590 52.037 -0.050 0.000 0.798 154 A CB 0.136 19.131 19.000 -0.008 0.000 1.033 154 A HN 0.906 nan 8.150 nan 0.000 0.488 155 D N 0.771 121.123 120.400 -0.080 0.000 2.412 155 D HA 0.188 4.827 4.640 -0.002 0.000 0.276 155 D C 0.647 176.922 176.300 -0.043 0.000 1.196 155 D CA -0.446 53.524 54.000 -0.051 0.000 0.905 155 D CB 0.838 41.601 40.800 -0.063 0.000 1.081 155 D HN 0.530 nan 8.370 nan 0.000 0.502 156 K N 1.941 122.330 120.400 -0.018 0.000 2.097 156 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 156 K C 1.620 178.220 176.600 -0.001 0.000 1.049 156 K CA 1.440 57.723 56.287 -0.007 0.000 0.933 156 K CB 0.228 32.731 32.500 0.004 0.000 0.717 156 K HN 0.123 nan 8.250 nan 0.000 0.442 157 Q N 0.921 120.721 119.800 0.000 0.000 2.082 157 Q HA -0.168 4.171 4.340 -0.002 0.000 0.211 157 Q C 1.130 177.134 176.000 0.006 0.000 1.002 157 Q CA 2.207 58.013 55.803 0.005 0.000 0.868 157 Q CB 0.021 28.763 28.738 0.007 0.000 0.931 157 Q HN 0.251 nan 8.270 nan 0.000 0.414 158 K N -0.211 120.188 120.400 -0.003 0.000 2.417 158 K HA 0.056 4.375 4.320 -0.002 0.000 0.196 158 K C 0.104 176.707 176.600 0.005 0.000 1.023 158 K CA 0.315 56.602 56.287 -0.000 0.000 1.122 158 K CB 0.213 32.706 32.500 -0.013 0.000 0.850 158 K HN 0.214 nan 8.250 nan 0.000 0.521 159 N N 0.493 119.197 118.700 0.006 0.000 2.725 159 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 159 N C -0.429 175.102 175.510 0.035 0.000 1.103 159 N CA 1.069 54.140 53.050 0.034 0.000 0.707 159 N CB -0.903 37.620 38.487 0.060 0.000 1.043 159 N HN 0.483 nan 8.380 nan 0.000 0.553 160 G N -1.152 107.590 108.800 -0.096 0.000 2.976 160 G HA2 0.722 4.681 3.960 -0.002 0.000 0.276 160 G HA3 0.722 4.681 3.960 -0.002 0.000 0.276 160 G C -0.657 173.930 174.900 -0.521 0.000 1.207 160 G CA -0.286 44.600 45.100 -0.358 0.000 0.803 160 G HN 0.617 nan 8.290 nan 0.000 0.572 161 I N -2.730 117.415 120.570 -0.708 0.000 3.042 161 I HA 0.837 5.006 4.170 -0.002 0.000 0.310 161 I C -1.193 174.734 176.117 -0.317 0.000 1.117 161 I CA -1.226 59.763 61.300 -0.519 0.000 1.003 161 I CB 2.610 40.184 38.000 -0.711 0.000 1.228 161 I HN 0.318 nan 8.210 nan 0.000 0.443 162 K N 2.445 122.739 120.400 -0.175 0.000 2.328 162 K HA 0.878 5.197 4.320 -0.002 0.000 0.246 162 K C -1.165 175.437 176.600 0.004 0.000 0.955 162 K CA -0.884 55.348 56.287 -0.092 0.000 0.817 162 K CB 2.375 34.888 32.500 0.020 0.000 1.208 162 K HN 0.824 nan 8.250 nan 0.000 0.432 163 A N 2.221 125.083 122.820 0.070 0.000 2.386 163 A HA 0.578 4.897 4.320 -0.002 0.000 0.311 163 A C -1.248 176.545 177.584 0.348 0.000 1.068 163 A CA -0.856 51.322 52.037 0.234 0.000 0.743 163 A CB 0.946 20.135 19.000 0.314 0.000 1.258 163 A HN 0.755 nan 8.150 nan 0.000 0.429 164 N N 1.095 120.054 118.700 0.432 0.000 2.371 164 N HA 0.731 5.470 4.740 -0.002 0.000 0.291 164 N C -1.630 174.200 175.510 0.533 0.000 1.053 164 N CA 0.005 53.285 53.050 0.382 0.000 0.870 164 N CB 2.217 40.861 38.487 0.262 0.000 1.503 164 N HN 0.652 nan 8.380 nan 0.000 0.485 165 F N -1.002 119.039 119.950 0.152 0.000 2.741 165 F HA 0.519 5.045 4.527 -0.002 0.000 0.311 165 F C -1.361 174.460 175.800 0.035 0.000 1.149 165 F CA -1.135 56.922 58.000 0.096 0.000 0.930 165 F CB 1.326 40.319 39.000 -0.012 0.000 1.312 165 F HN -0.011 nan 8.300 nan 0.000 0.450 166 K N 2.325 122.808 120.400 0.137 0.000 2.483 166 K HA 0.551 4.870 4.320 -0.002 0.000 0.256 166 K C -1.320 175.234 176.600 -0.076 0.000 0.961 166 K CA -0.692 55.601 56.287 0.010 0.000 0.873 166 K CB 1.478 34.002 32.500 0.040 0.000 1.107 166 K HN 0.470 nan 8.250 nan 0.000 0.432 167 I N 3.944 124.375 120.570 -0.232 0.000 2.395 167 I HA 0.223 4.392 4.170 -0.002 0.000 0.289 167 I C 0.349 176.280 176.117 -0.310 0.000 1.023 167 I CA -0.437 60.538 61.300 -0.542 0.000 1.350 167 I CB 1.051 38.723 38.000 -0.547 0.000 1.409 167 I HN 0.450 nan 8.210 nan 0.000 0.507 168 R N 5.952 126.390 120.500 -0.105 0.000 2.265 168 R HA 0.383 4.722 4.340 -0.002 0.000 0.328 168 R C -0.698 175.497 176.300 -0.175 0.000 0.969 168 R CA -0.732 55.326 56.100 -0.070 0.000 0.832 168 R CB 1.093 31.417 30.300 0.040 0.000 1.139 168 R HN 0.460 nan 8.270 nan 0.000 0.457 169 H N 2.519 121.604 119.070 0.026 0.000 2.594 169 H HA 0.171 4.726 4.556 -0.002 0.000 0.304 169 H C -0.065 175.281 175.328 0.030 0.000 1.068 169 H CA -0.655 55.404 56.048 0.019 0.000 1.308 169 H CB 0.806 30.623 29.762 0.092 0.000 1.409 169 H HN 0.357 nan 8.280 nan 0.000 0.460 170 N N 3.490 122.268 118.700 0.130 0.000 2.458 170 N HA 0.063 4.802 4.740 -0.002 0.000 0.258 170 N C 0.460 176.031 175.510 0.101 0.000 1.219 170 N CA 0.175 53.280 53.050 0.091 0.000 0.902 170 N CB 1.061 39.587 38.487 0.066 0.000 1.076 170 N HN 0.483 nan 8.380 nan 0.000 0.455 171 I N 0.886 121.503 120.570 0.078 0.000 2.577 171 I HA 0.076 4.245 4.170 -0.002 0.000 0.305 171 I C 1.829 177.979 176.117 0.054 0.000 0.986 171 I CA -0.635 60.704 61.300 0.065 0.000 1.189 171 I CB 1.324 39.357 38.000 0.056 0.000 1.355 171 I HN 0.594 nan 8.210 nan 0.000 0.476 172 E N 2.318 122.548 120.200 0.050 0.000 2.401 172 E HA -0.236 4.113 4.350 -0.002 0.000 0.199 172 E C 0.321 176.943 176.600 0.037 0.000 1.023 172 E CA 1.206 57.634 56.400 0.046 0.000 0.859 172 E CB -0.223 29.503 29.700 0.043 0.000 0.780 172 E HN 0.761 nan 8.360 nan 0.000 0.523 173 D N -0.553 119.867 120.400 0.033 0.000 2.363 173 D HA 0.131 4.770 4.640 -0.002 0.000 0.214 173 D C 1.288 177.604 176.300 0.026 0.000 1.093 173 D CA 0.357 54.373 54.000 0.027 0.000 0.837 173 D CB 0.518 41.332 40.800 0.023 0.000 0.948 173 D HN 0.298 nan 8.370 nan 0.000 0.507 174 G N -0.577 108.241 108.800 0.030 0.000 2.195 174 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.246 174 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.246 174 G C 0.454 175.370 174.900 0.028 0.000 0.984 174 G CA 0.317 45.433 45.100 0.027 0.000 0.633 174 G HN 0.584 nan 8.290 nan 0.000 0.525 175 S N -1.368 114.351 115.700 0.031 0.000 2.646 175 S HA 0.758 5.227 4.470 -0.002 0.000 0.273 175 S C 0.277 174.903 174.600 0.043 0.000 1.168 175 S CA 0.294 58.514 58.200 0.033 0.000 1.013 175 S CB 1.372 64.591 63.200 0.031 0.000 1.098 175 S HN 0.942 nan 8.310 nan 0.000 0.544 176 V N 2.051 121.993 119.914 0.047 0.000 2.709 176 V HA 0.483 4.602 4.120 -0.002 0.000 0.308 176 V C -0.908 175.233 176.094 0.078 0.000 1.062 176 V CA -0.725 61.612 62.300 0.060 0.000 0.901 176 V CB 1.688 33.536 31.823 0.042 0.000 1.003 176 V HN 0.822 nan 8.190 nan 0.000 0.425 177 Q N 3.583 123.457 119.800 0.123 0.000 2.368 177 Q HA 0.545 4.884 4.340 -0.002 0.000 0.263 177 Q C -1.285 174.822 176.000 0.179 0.000 1.009 177 Q CA -0.098 55.805 55.803 0.166 0.000 0.818 177 Q CB 1.455 30.324 28.738 0.219 0.000 1.239 177 Q HN 0.761 nan 8.270 nan 0.000 0.464 178 L N 2.878 124.168 121.223 0.111 0.000 2.380 178 L HA 0.641 4.980 4.340 -0.002 0.000 0.273 178 L C -0.492 176.390 176.870 0.019 0.000 1.138 178 L CA -0.466 54.398 54.840 0.040 0.000 0.832 178 L CB 0.939 43.002 42.059 0.007 0.000 1.124 178 L HN 0.863 nan 8.230 nan 0.000 0.454 179 A N 4.231 126.996 122.820 -0.092 0.000 2.409 179 A HA 0.326 4.645 4.320 -0.002 0.000 0.300 179 A C -0.784 176.677 177.584 -0.204 0.000 1.273 179 A CA -0.754 51.096 52.037 -0.312 0.000 0.774 179 A CB 0.287 19.036 19.000 -0.417 0.000 1.144 179 A HN 0.652 nan 8.150 nan 0.000 0.472 180 D N 1.834 122.082 120.400 -0.254 0.000 2.351 180 D HA 0.261 4.901 4.640 -0.002 0.000 0.251 180 D C -0.660 175.468 176.300 -0.287 0.000 1.137 180 D CA 0.846 54.735 54.000 -0.184 0.000 0.879 180 D CB 0.720 41.430 40.800 -0.149 0.000 1.181 180 D HN 0.576 nan 8.370 nan 0.000 0.448 181 H N 1.169 119.947 119.070 -0.485 0.000 2.489 181 H HA 0.261 4.816 4.556 -0.002 0.000 0.343 181 H C -0.977 174.154 175.328 -0.327 0.000 1.086 181 H CA -0.557 55.129 56.048 -0.604 0.000 1.198 181 H CB 0.978 29.882 29.762 -1.430 0.000 1.490 181 H HN 0.299 nan 8.280 nan 0.000 0.504 182 Y N 3.889 124.078 120.300 -0.185 0.000 2.326 182 Y HA 0.484 5.033 4.550 -0.001 0.000 0.329 182 Y C -0.950 174.945 175.900 -0.008 0.000 0.973 182 Y CA -0.967 57.088 58.100 -0.074 0.000 1.162 182 Y CB 0.696 39.119 38.460 -0.061 0.000 1.147 182 Y HN 0.623 nan 8.280 nan 0.000 0.456 183 R N 4.486 124.786 120.500 -0.333 0.000 2.795 183 R HA 0.614 4.953 4.340 -0.002 0.000 0.275 183 R C -1.355 174.714 176.300 -0.384 0.000 0.981 183 R CA -1.265 54.676 56.100 -0.266 0.000 0.917 183 R CB 2.707 33.043 30.300 0.060 0.000 1.202 183 R HN 0.623 nan 8.270 nan 0.000 0.469 184 Q N 1.034 120.680 119.800 -0.258 0.000 2.372 184 Q HA 0.406 4.745 4.340 -0.002 0.000 0.273 184 Q C -1.369 174.571 176.000 -0.099 0.000 1.078 184 Q CA -0.876 54.801 55.803 -0.209 0.000 0.806 184 Q CB 2.573 31.177 28.738 -0.223 0.000 1.332 184 Q HN 0.420 nan 8.270 nan 0.000 0.435 185 N N 0.603 119.206 118.700 -0.163 0.000 2.314 185 N HA 0.584 5.323 4.740 -0.002 0.000 0.294 185 N C -1.523 173.926 175.510 -0.101 0.000 1.029 185 N CA -0.564 52.425 53.050 -0.103 0.000 0.845 185 N CB 2.051 40.390 38.487 -0.247 0.000 1.321 185 N HN 0.583 nan 8.380 nan 0.000 0.481 186 T N -1.334 113.294 114.554 0.124 0.000 2.886 186 T HA 0.617 4.966 4.350 -0.002 0.000 0.292 186 T C -3.043 171.847 174.700 0.316 0.000 1.012 186 T CA -2.257 59.947 62.100 0.172 0.000 0.982 186 T CB 2.181 71.108 68.868 0.098 0.000 1.018 186 T HN 0.111 nan 8.240 nan 0.000 0.451 187 P HA 0.345 nan 4.420 nan 0.000 0.271 187 P C 0.524 177.921 177.300 0.161 0.000 1.218 187 P CA -0.524 62.723 63.100 0.246 0.000 0.780 187 P CB 1.010 32.810 31.700 0.166 0.000 0.901 188 I N 0.384 121.035 120.570 0.134 0.000 2.703 188 I HA 0.056 4.225 4.170 -0.002 0.000 0.259 188 I C 1.637 177.792 176.117 0.064 0.000 1.151 188 I CA 0.761 62.116 61.300 0.091 0.000 1.470 188 I CB -0.405 37.639 38.000 0.075 0.000 1.112 188 I HN 0.417 nan 8.210 nan 0.000 0.437 189 G N 0.179 109.012 108.800 0.056 0.000 2.557 189 G HA2 0.120 4.079 3.960 -0.002 0.000 0.292 189 G HA3 0.120 4.079 3.960 -0.002 0.000 0.292 189 G C 0.037 174.958 174.900 0.036 0.000 1.237 189 G CA -0.250 44.873 45.100 0.038 0.000 0.978 189 G HN 0.140 nan 8.290 nan 0.000 0.498 190 D N -0.396 120.019 120.400 0.025 0.000 2.366 190 D HA 0.072 4.711 4.640 -0.002 0.000 0.205 190 D C 1.580 177.890 176.300 0.017 0.000 1.022 190 D CA 0.254 54.268 54.000 0.023 0.000 0.868 190 D CB 0.139 40.950 40.800 0.018 0.000 0.953 190 D HN 0.432 nan 8.370 nan 0.000 0.514 191 G N 2.365 111.171 108.800 0.010 0.000 2.699 191 G HA2 0.292 4.251 3.960 -0.002 0.000 0.246 191 G HA3 0.292 4.251 3.960 -0.002 0.000 0.246 191 G C -2.223 172.677 174.900 -0.000 0.000 1.219 191 G CA -0.612 44.488 45.100 0.001 0.000 0.866 191 G HN -0.037 nan 8.290 nan 0.000 0.572 192 P HA 0.342 nan 4.420 nan 0.000 0.275 192 P C -0.093 177.192 177.300 -0.024 0.000 1.228 192 P CA -0.324 62.772 63.100 -0.007 0.000 0.786 192 P CB 1.287 32.980 31.700 -0.013 0.000 0.927 193 V N -0.145 119.763 119.914 -0.011 0.000 3.074 193 V HA 0.549 4.668 4.120 -0.002 0.000 0.314 193 V C -0.413 175.680 176.094 -0.001 0.000 1.117 193 V CA -1.297 60.978 62.300 -0.041 0.000 1.014 193 V CB 1.599 33.408 31.823 -0.023 0.000 1.057 193 V HN 0.245 nan 8.190 nan 0.000 0.438 194 L N 2.970 124.178 121.223 -0.024 0.000 2.265 194 L HA 0.418 4.757 4.340 -0.002 0.000 0.288 194 L C -0.794 176.128 176.870 0.088 0.000 1.058 194 L CA -0.514 54.318 54.840 -0.013 0.000 0.809 194 L CB 1.091 43.092 42.059 -0.097 0.000 1.179 194 L HN 0.408 nan 8.230 nan 0.000 0.429 195 L N 6.015 127.270 121.223 0.053 0.000 2.255 195 L HA 0.451 4.790 4.340 -0.002 0.000 0.289 195 L C -1.854 175.064 176.870 0.079 0.000 1.046 195 L CA -1.536 53.337 54.840 0.055 0.000 0.816 195 L CB 0.470 42.549 42.059 0.033 0.000 1.197 195 L HN 0.384 nan 8.230 nan 0.000 0.427 196 P HA 0.238 nan 4.420 nan 0.000 0.281 196 P C -0.603 176.872 177.300 0.293 0.000 1.249 196 P CA -0.623 62.666 63.100 0.315 0.000 0.810 196 P CB 1.509 33.438 31.700 0.382 0.000 1.008 197 D N 0.979 121.598 120.400 0.366 0.000 2.362 197 D HA 0.046 4.685 4.640 -0.002 0.000 0.238 197 D C 0.427 176.833 176.300 0.177 0.000 1.212 197 D CA 0.378 54.472 54.000 0.156 0.000 0.902 197 D CB -0.007 40.817 40.800 0.041 0.000 1.180 197 D HN 0.260 nan 8.370 nan 0.000 0.445 198 N N 1.729 120.505 118.700 0.127 0.000 2.357 198 N HA 0.024 4.763 4.740 -0.002 0.000 0.257 198 N C 0.171 175.804 175.510 0.205 0.000 1.250 198 N CA 0.571 53.704 53.050 0.138 0.000 0.862 198 N CB 0.118 38.667 38.487 0.103 0.000 1.066 198 N HN 0.485 nan 8.380 nan 0.000 0.468 199 H N -0.529 118.600 119.070 0.099 0.000 2.883 199 H HA 0.414 4.968 4.556 -0.002 0.000 0.277 199 H C -1.300 174.135 175.328 0.178 0.000 1.451 199 H CA -0.839 55.250 56.048 0.068 0.000 1.157 199 H CB 0.774 30.486 29.762 -0.083 0.000 1.851 199 H HN 0.502 nan 8.280 nan 0.000 0.566 200 Y N -0.491 119.810 120.300 0.002 0.000 2.615 200 Y HA 0.685 5.234 4.550 -0.002 0.000 0.341 200 Y C -1.745 174.070 175.900 -0.141 0.000 1.089 200 Y CA -1.490 56.488 58.100 -0.205 0.000 1.049 200 Y CB 1.508 39.725 38.460 -0.405 0.000 1.296 200 Y HN 0.496 nan 8.280 nan 0.000 0.470 201 L N 2.587 123.774 121.223 -0.060 0.000 2.287 201 L HA 0.503 4.842 4.340 -0.002 0.000 0.287 201 L C -0.044 176.823 176.870 -0.005 0.000 1.022 201 L CA -0.912 53.867 54.840 -0.103 0.000 0.814 201 L CB 1.896 43.884 42.059 -0.120 0.000 1.217 201 L HN 0.792 nan 8.230 nan 0.000 0.420 202 S N 2.219 117.931 115.700 0.020 0.000 2.430 202 S HA 0.465 4.934 4.470 -0.002 0.000 0.289 202 S C -0.020 174.595 174.600 0.026 0.000 1.143 202 S CA -0.532 57.711 58.200 0.070 0.000 1.067 202 S CB 0.332 63.605 63.200 0.120 0.000 0.964 202 S HN 0.683 nan 8.310 nan 0.000 0.485 203 T N 2.515 117.085 114.554 0.027 0.000 2.885 203 T HA 0.695 5.044 4.350 -0.002 0.000 0.285 203 T C -0.894 173.860 174.700 0.089 0.000 1.019 203 T CA -0.864 61.268 62.100 0.053 0.000 1.010 203 T CB 1.501 70.392 68.868 0.038 0.000 1.022 203 T HN 0.763 nan 8.240 nan 0.000 0.466 204 Q N 1.132 121.007 119.800 0.125 0.000 2.289 204 Q HA 0.687 5.026 4.340 -0.002 0.000 0.270 204 Q C -1.754 174.337 176.000 0.152 0.000 1.038 204 Q CA -0.897 54.991 55.803 0.143 0.000 0.812 204 Q CB 2.106 30.927 28.738 0.138 0.000 1.300 204 Q HN 0.571 nan 8.270 nan 0.000 0.427 205 S N 1.066 116.852 115.700 0.143 0.000 2.571 205 S HA 0.854 5.324 4.470 -0.002 0.000 0.284 205 S C -1.409 173.235 174.600 0.073 0.000 1.128 205 S CA -0.606 57.633 58.200 0.065 0.000 0.970 205 S CB 1.839 65.011 63.200 -0.046 0.000 1.039 205 S HN 0.791 nan 8.310 nan 0.000 0.485 206 A N 3.592 126.423 122.820 0.019 0.000 2.319 206 A HA 0.772 5.091 4.320 -0.002 0.000 0.310 206 A C -0.830 176.723 177.584 -0.052 0.000 1.152 206 A CA -0.631 51.412 52.037 0.010 0.000 0.783 206 A CB 0.456 19.482 19.000 0.043 0.000 1.184 206 A HN 0.775 nan 8.150 nan 0.000 0.474 207 L N 2.452 123.606 121.223 -0.116 0.000 2.322 207 L HA 0.766 5.105 4.340 -0.002 0.000 0.279 207 L C 0.550 177.378 176.870 -0.069 0.000 1.036 207 L CA -0.399 54.301 54.840 -0.234 0.000 0.807 207 L CB 1.717 43.353 42.059 -0.704 0.000 1.226 207 L HN 0.903 nan 8.230 nan 0.000 0.433 208 S N 1.356 117.112 115.700 0.094 0.000 2.752 208 S HA 0.691 5.160 4.470 -0.002 0.000 0.284 208 S C -1.308 173.412 174.600 0.200 0.000 1.189 208 S CA -1.126 57.195 58.200 0.201 0.000 0.835 208 S CB 2.531 65.788 63.200 0.094 0.000 1.192 208 S HN 0.408 nan 8.310 nan 0.000 0.506 209 K N 0.752 121.229 120.400 0.129 0.000 2.385 209 K HA 0.513 4.832 4.320 -0.002 0.000 0.248 209 K C -1.733 175.006 176.600 0.231 0.000 0.955 209 K CA -0.528 55.849 56.287 0.149 0.000 0.816 209 K CB 1.792 34.297 32.500 0.008 0.000 1.250 209 K HN 0.800 nan 8.250 nan 0.000 0.434 210 D N 2.925 123.567 120.400 0.403 0.000 2.313 210 D HA 0.160 4.799 4.640 -0.002 0.000 0.239 210 D C -1.467 174.846 176.300 0.021 0.000 1.142 210 D CA -2.130 51.905 54.000 0.057 0.000 0.847 210 D CB 1.252 41.968 40.800 -0.139 0.000 1.082 210 D HN 0.082 nan 8.370 nan 0.000 0.480 211 P HA -0.070 nan 4.420 nan 0.000 0.225 211 P C 0.266 177.558 177.300 -0.013 0.000 1.148 211 P CA 0.565 63.672 63.100 0.012 0.000 0.779 211 P CB 0.475 32.179 31.700 0.006 0.000 0.780 212 N N -0.265 118.409 118.700 -0.044 0.000 2.236 212 N HA 0.028 4.767 4.740 -0.002 0.000 0.196 212 N C 0.201 175.662 175.510 -0.081 0.000 1.114 212 N CA 0.269 53.288 53.050 -0.052 0.000 0.859 212 N CB 0.201 38.656 38.487 -0.053 0.000 0.982 212 N HN 0.228 nan 8.380 nan 0.000 0.493 213 E N 0.437 120.559 120.200 -0.129 0.000 2.134 213 E HA 0.255 4.604 4.350 -0.002 0.000 0.278 213 E C 0.267 176.816 176.600 -0.086 0.000 0.959 213 E CA -0.235 56.042 56.400 -0.204 0.000 0.783 213 E CB 1.210 30.570 29.700 -0.566 0.000 1.095 213 E HN -0.282 nan 8.360 nan 0.000 0.399 214 K N 2.321 122.696 120.400 -0.042 0.000 2.323 214 K HA 0.235 4.554 4.320 -0.002 0.000 0.197 214 K C 0.113 176.745 176.600 0.053 0.000 1.043 214 K CA 0.238 56.533 56.287 0.013 0.000 0.997 214 K CB 0.307 32.808 32.500 0.002 0.000 0.807 214 K HN 0.386 nan 8.250 nan 0.000 0.497 215 R N 1.074 121.605 120.500 0.051 0.000 2.637 215 R HA 0.064 4.403 4.340 -0.002 0.000 0.269 215 R C -0.319 176.126 176.300 0.241 0.000 1.089 215 R CA -0.504 55.664 56.100 0.113 0.000 1.177 215 R CB 0.265 30.622 30.300 0.095 0.000 1.091 215 R HN -0.007 nan 8.270 nan 0.000 0.540 216 D N 1.889 122.438 120.400 0.249 0.000 2.401 216 D HA 0.003 4.642 4.640 -0.002 0.000 0.254 216 D C -0.470 176.155 176.300 0.541 0.000 1.192 216 D CA 0.713 54.924 54.000 0.352 0.000 0.885 216 D CB 0.316 41.284 40.800 0.279 0.000 1.147 216 D HN 0.539 nan 8.370 nan 0.000 0.478 217 H N 1.445 120.647 119.070 0.220 0.000 2.948 217 H HA 0.499 5.054 4.556 -0.001 0.000 0.315 217 H C -1.682 173.135 175.328 -0.850 0.000 1.360 217 H CA -1.111 54.813 56.048 -0.206 0.000 1.125 217 H CB 0.931 30.631 29.762 -0.103 0.000 1.844 217 H HN 0.408 nan 8.280 nan 0.000 0.529 218 M N 2.391 121.440 119.600 -0.917 0.000 2.271 218 M HA 0.429 4.908 4.480 -0.002 0.000 0.285 218 M C -2.088 174.141 176.300 -0.119 0.000 1.059 218 M CA -0.733 54.169 55.300 -0.662 0.000 0.940 218 M CB 1.913 33.972 32.600 -0.901 0.000 1.636 218 M HN 0.374 nan 8.290 nan 0.000 0.460 219 V N 5.296 125.208 119.914 -0.004 0.000 2.394 219 V HA 0.567 4.686 4.120 -0.002 0.000 0.282 219 V C -0.822 175.273 176.094 0.003 0.000 1.031 219 V CA -0.683 61.627 62.300 0.016 0.000 0.881 219 V CB 1.474 33.321 31.823 0.039 0.000 0.982 219 V HN 0.774 nan 8.190 nan 0.000 0.451 220 L N 6.188 127.410 121.223 -0.002 0.000 2.385 220 L HA 0.756 5.095 4.340 -0.002 0.000 0.273 220 L C -1.117 175.710 176.870 -0.071 0.000 0.990 220 L CA -0.465 54.369 54.840 -0.011 0.000 0.821 220 L CB 1.740 43.861 42.059 0.104 0.000 1.279 220 L HN 0.615 nan 8.230 nan 0.000 0.412 221 L N 4.323 125.491 121.223 -0.092 0.000 2.349 221 L HA 0.680 5.019 4.340 -0.002 0.000 0.278 221 L C -1.003 175.751 176.870 -0.194 0.000 0.996 221 L CA 0.153 54.896 54.840 -0.163 0.000 0.825 221 L CB 1.552 43.546 42.059 -0.108 0.000 1.243 221 L HN 0.808 nan 8.230 nan 0.000 0.412 222 E N 3.671 123.666 120.200 -0.341 0.000 2.314 222 E HA 0.561 4.910 4.350 -0.002 0.000 0.272 222 E C -1.916 174.401 176.600 -0.472 0.000 0.884 222 E CA -0.587 55.656 56.400 -0.261 0.000 0.753 222 E CB 1.658 31.271 29.700 -0.146 0.000 1.213 222 E HN 0.538 nan 8.360 nan 0.000 0.432 223 F N 2.241 122.198 119.950 0.011 0.000 2.518 223 F HA 0.491 5.017 4.527 -0.001 0.000 0.323 223 F C -0.776 175.030 175.800 0.010 0.000 1.129 223 F CA -0.781 57.233 58.000 0.022 0.000 0.920 223 F CB 1.929 40.944 39.000 0.025 0.000 1.160 223 F HN 0.105 nan 8.300 nan 0.000 0.440 224 V N 2.195 122.210 119.914 0.170 0.000 2.623 224 V HA 0.593 4.712 4.120 -0.002 0.000 0.304 224 V C -0.676 175.438 176.094 0.035 0.000 1.054 224 V CA -0.629 61.711 62.300 0.067 0.000 0.882 224 V CB 2.100 33.929 31.823 0.009 0.000 1.002 224 V HN 0.779 nan 8.190 nan 0.000 0.424 225 T N 3.622 118.162 114.554 -0.024 0.000 2.841 225 T HA 0.701 5.050 4.350 -0.002 0.000 0.285 225 T C 0.110 174.671 174.700 -0.232 0.000 0.991 225 T CA -0.284 61.758 62.100 -0.097 0.000 0.966 225 T CB 1.756 70.594 68.868 -0.049 0.000 0.962 225 T HN 0.978 nan 8.240 nan 0.000 0.438 226 A N 2.495 125.060 122.820 -0.425 0.000 2.407 226 A HA 0.856 5.175 4.320 -0.002 0.000 0.248 226 A C 0.366 177.675 177.584 -0.460 0.000 1.082 226 A CA -0.202 51.480 52.037 -0.592 0.000 0.785 226 A CB 0.042 18.284 19.000 -1.264 0.000 1.020 226 A HN 1.270 nan 8.150 nan 0.000 0.489 227 A N -0.118 122.364 122.820 -0.564 0.000 2.536 227 A HA 0.772 5.091 4.320 -0.002 0.000 0.293 227 A C 0.568 177.737 177.584 -0.692 0.000 1.119 227 A CA 0.018 51.708 52.037 -0.579 0.000 0.654 227 A CB 0.075 18.729 19.000 -0.577 0.000 1.291 227 A HN 2.656 nan 8.150 nan 0.000 0.439 228 G N -1.265 107.335 108.800 -0.333 0.000 2.159 228 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.227 228 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.227 228 G C 0.014 174.927 174.900 0.022 0.000 0.986 228 G CA 0.466 45.553 45.100 -0.022 0.000 0.651 228 G HN 1.098 nan 8.290 nan 0.000 0.523 229 I N 0.000 120.560 120.570 -0.016 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.311 61.300 0.018 0.000 1.566 229 I CB 0.000 37.922 38.000 -0.129 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494