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 3irt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLKPMEINP EMLNKVLSRL GVAGQWRFVD VLGLEEESLG SVPAPACALL DATA SEQUENCE LLFPLTAQHE NFRKKQIEEL KGQEVSPKVY FMKQTIGNSC GTMGLIHAVA DATA SEQUENCE NNQDKLGFED GSVLKQFLSE TEKMSPEDRA KCFEKNEAIQ AAHDAVAQEG DATA SEQUENCE QCRVDDKVNF HFILFNNVDG HLYELDGRMP FPVNHGASSE DTLLKDAAKV DATA SEQUENCE CREFTEREQG EVRFSAVALC KAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 Q N 0.974 120.775 119.800 0.002 0.000 2.522 2 Q HA 0.839 5.178 4.340 -0.001 0.000 0.285 2 Q C -1.848 174.153 176.000 0.002 0.000 0.982 2 Q CA -1.033 54.772 55.803 0.004 0.000 0.805 2 Q CB 2.343 31.088 28.738 0.011 0.000 1.457 2 Q HN 0.368 nan 8.270 nan 0.000 0.394 3 L N 0.122 121.350 121.223 0.007 0.000 2.341 3 L HA 0.612 4.952 4.340 -0.001 0.000 0.267 3 L C -0.247 176.684 176.870 0.101 0.000 1.022 3 L CA -1.373 53.494 54.840 0.045 0.000 0.844 3 L CB 1.345 43.397 42.059 -0.011 0.000 1.436 3 L HN 0.556 nan 8.230 nan 0.000 0.483 4 K N 0.915 121.412 120.400 0.161 0.000 2.249 4 K HA 0.270 4.590 4.320 -0.001 0.000 0.280 4 K C -2.382 174.293 176.600 0.125 0.000 1.033 4 K CA -1.624 54.720 56.287 0.096 0.000 0.946 4 K CB 0.519 33.036 32.500 0.028 0.000 1.005 4 K HN 0.156 nan 8.250 nan 0.000 0.469 5 P HA -0.057 nan 4.420 nan 0.000 0.261 5 P C -0.700 176.588 177.300 -0.020 0.000 1.183 5 P CA 0.520 63.645 63.100 0.041 0.000 0.761 5 P CB 0.447 32.158 31.700 0.018 0.000 0.785 6 M N 2.400 121.981 119.600 -0.031 0.000 2.528 6 M HA 0.301 4.780 4.480 -0.001 0.000 0.321 6 M C -0.471 175.751 176.300 -0.129 0.000 1.153 6 M CA -0.587 54.639 55.300 -0.123 0.000 0.951 6 M CB 1.841 34.319 32.600 -0.203 0.000 1.705 6 M HN 0.186 nan 8.290 nan 0.000 0.451 7 E N 3.543 123.656 120.200 -0.146 0.000 2.152 7 E HA 0.233 4.582 4.350 -0.001 0.000 0.285 7 E C -1.093 175.377 176.600 -0.217 0.000 1.043 7 E CA -0.448 55.852 56.400 -0.167 0.000 0.839 7 E CB 0.804 30.427 29.700 -0.128 0.000 1.069 7 E HN 0.480 nan 8.360 nan 0.000 0.399 8 I N 4.935 125.323 120.570 -0.304 0.000 2.389 8 I HA 0.002 4.172 4.170 -0.001 0.000 0.295 8 I C -0.157 175.795 176.117 -0.276 0.000 1.117 8 I CA 0.326 61.391 61.300 -0.392 0.000 1.317 8 I CB -0.646 36.949 38.000 -0.676 0.000 1.431 8 I HN 0.446 nan 8.210 nan 0.000 0.521 9 N N 5.181 123.756 118.700 -0.209 0.000 2.591 9 N HA 0.478 5.218 4.740 -0.001 0.000 0.263 9 N C -2.636 172.820 175.510 -0.090 0.000 1.308 9 N CA -1.764 51.211 53.050 -0.124 0.000 0.837 9 N CB 1.232 39.663 38.487 -0.093 0.000 1.548 9 N HN -0.136 nan 8.380 nan 0.000 0.493 10 P HA -0.231 nan 4.420 nan 0.000 0.217 10 P C 0.849 178.187 177.300 0.064 0.000 1.151 10 P CA 1.467 64.611 63.100 0.074 0.000 0.849 10 P CB 0.345 32.113 31.700 0.113 0.000 0.787 11 E N -0.942 119.269 120.200 0.018 0.000 2.015 11 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 11 E C 1.890 178.487 176.600 -0.004 0.000 0.991 11 E CA 1.377 57.784 56.400 0.013 0.000 0.802 11 E CB -0.355 29.341 29.700 -0.007 0.000 0.759 11 E HN -0.019 nan 8.360 nan 0.000 0.447 12 M N 0.538 120.111 119.600 -0.045 0.000 2.086 12 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 12 M C 2.516 178.781 176.300 -0.059 0.000 1.067 12 M CA 1.250 56.509 55.300 -0.068 0.000 1.116 12 M CB -0.925 31.607 32.600 -0.113 0.000 1.348 12 M HN 0.251 nan 8.290 nan 0.000 0.407 13 L N 0.133 121.302 121.223 -0.090 0.000 2.012 13 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 13 L C 2.251 179.178 176.870 0.095 0.000 1.073 13 L CA 1.148 55.928 54.840 -0.100 0.000 0.748 13 L CB -0.989 40.803 42.059 -0.445 0.000 0.891 13 L HN 0.323 nan 8.230 nan 0.000 0.431 14 N N 0.359 119.159 118.700 0.167 0.000 2.149 14 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 14 N C 1.733 177.308 175.510 0.107 0.000 1.019 14 N CA 1.209 54.376 53.050 0.196 0.000 0.857 14 N CB -0.197 38.390 38.487 0.166 0.000 0.997 14 N HN 0.344 nan 8.380 nan 0.000 0.426 15 K N 0.325 120.760 120.400 0.059 0.000 2.103 15 K HA -0.043 4.277 4.320 -0.001 0.000 0.207 15 K C 1.886 178.509 176.600 0.038 0.000 1.048 15 K CA 0.818 57.124 56.287 0.032 0.000 0.930 15 K CB -0.035 32.465 32.500 0.001 0.000 0.716 15 K HN 0.008 nan 8.250 nan 0.000 0.444 16 V N 1.773 121.715 119.914 0.046 0.000 2.453 16 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 16 V C 2.218 178.366 176.094 0.089 0.000 1.048 16 V CA 1.317 63.651 62.300 0.057 0.000 1.049 16 V CB -0.410 31.449 31.823 0.060 0.000 0.672 16 V HN 0.282 nan 8.190 nan 0.000 0.457 17 L N 0.119 121.417 121.223 0.125 0.000 2.013 17 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 17 L C 2.784 179.704 176.870 0.084 0.000 1.073 17 L CA 2.158 57.074 54.840 0.126 0.000 0.753 17 L CB -0.695 41.456 42.059 0.154 0.000 0.890 17 L HN 0.452 nan 8.230 nan 0.000 0.432 18 S N -0.228 115.514 115.700 0.070 0.000 2.353 18 S HA -0.203 4.266 4.470 -0.001 0.000 0.222 18 S C 2.093 176.724 174.600 0.051 0.000 1.035 18 S CA 1.265 59.496 58.200 0.052 0.000 1.025 18 S CB -0.134 63.090 63.200 0.041 0.000 0.902 18 S HN 0.312 nan 8.310 nan 0.000 0.440 19 R N 0.148 120.676 120.500 0.047 0.000 2.152 19 R HA 0.069 4.408 4.340 -0.001 0.000 0.232 19 R C 1.982 178.313 176.300 0.052 0.000 1.117 19 R CA 1.145 57.268 56.100 0.040 0.000 0.981 19 R CB -0.346 29.970 30.300 0.026 0.000 0.870 19 R HN 0.447 nan 8.270 nan 0.000 0.451 20 L N -0.429 120.837 121.223 0.072 0.000 2.591 20 L HA 0.169 4.508 4.340 -0.001 0.000 0.228 20 L C 0.680 177.630 176.870 0.133 0.000 1.133 20 L CA 0.196 55.093 54.840 0.094 0.000 0.880 20 L CB 0.243 42.367 42.059 0.109 0.000 1.033 20 L HN 0.365 nan 8.230 nan 0.000 0.450 21 G N 1.168 110.035 108.800 0.111 0.000 2.401 21 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.283 21 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.283 21 G C -0.370 174.614 174.900 0.140 0.000 1.117 21 G CA -0.175 44.999 45.100 0.123 0.000 1.051 21 G HN 0.059 nan 8.290 nan 0.000 0.510 22 V N 0.650 120.593 119.914 0.049 0.000 2.483 22 V HA 0.798 4.918 4.120 -0.001 0.000 0.295 22 V C 1.145 177.188 176.094 -0.085 0.000 1.035 22 V CA -0.448 61.790 62.300 -0.103 0.000 0.896 22 V CB 1.643 33.396 31.823 -0.117 0.000 0.986 22 V HN 1.602 nan 8.190 nan 0.000 0.447 23 A N 3.333 126.066 122.820 -0.146 0.000 2.598 23 A HA 0.288 4.608 4.320 -0.001 0.000 0.239 23 A C 1.531 179.109 177.584 -0.009 0.000 1.032 23 A CA 0.643 52.647 52.037 -0.055 0.000 0.760 23 A CB -0.014 18.956 19.000 -0.050 0.000 0.946 23 A HN 1.328 nan 8.150 nan 0.000 0.512 24 G N 1.071 109.870 108.800 -0.001 0.000 2.956 24 G HA2 0.067 4.027 3.960 -0.001 0.000 0.207 24 G HA3 0.067 4.027 3.960 -0.001 0.000 0.207 24 G C 1.021 175.909 174.900 -0.020 0.000 1.162 24 G CA 0.515 45.615 45.100 -0.000 0.000 0.796 24 G HN 0.870 nan 8.290 nan 0.000 0.527 25 Q N -0.800 118.987 119.800 -0.021 0.000 2.016 25 Q HA -0.045 4.295 4.340 -0.001 0.000 0.200 25 Q C 0.305 176.172 176.000 -0.222 0.000 0.978 25 Q CA 0.618 56.341 55.803 -0.133 0.000 0.833 25 Q CB 0.045 28.698 28.738 -0.143 0.000 0.895 25 Q HN 0.595 nan 8.270 nan 0.000 0.427 26 W N 0.769 122.001 121.300 -0.113 0.000 2.376 26 W HA 0.376 5.035 4.660 -0.002 0.000 0.322 26 W C 0.336 176.757 176.519 -0.163 0.000 1.160 26 W CA -0.526 56.732 57.345 -0.145 0.000 1.218 26 W CB 0.894 30.245 29.460 -0.183 0.000 1.205 26 W HN -0.102 nan 8.180 nan 0.000 0.559 27 R N 1.531 122.056 120.500 0.041 0.000 2.739 27 R HA 0.422 4.761 4.340 -0.001 0.000 0.271 27 R C -1.451 174.806 176.300 -0.070 0.000 1.010 27 R CA -1.551 54.539 56.100 -0.016 0.000 0.897 27 R CB 1.243 31.562 30.300 0.032 0.000 1.236 27 R HN 0.388 nan 8.270 nan 0.000 0.466 28 F N 1.018 121.027 119.950 0.099 0.000 2.412 28 F HA 0.361 4.888 4.527 -0.000 0.000 0.348 28 F C 0.947 176.791 175.800 0.073 0.000 1.102 28 F CA -0.290 57.769 58.000 0.097 0.000 1.196 28 F CB 1.274 40.332 39.000 0.097 0.000 1.144 28 F HN 0.151 nan 8.300 nan 0.000 0.541 29 V N -0.234 119.839 119.914 0.266 0.000 3.001 29 V HA 0.545 4.665 4.120 -0.001 0.000 0.314 29 V C -0.633 175.554 176.094 0.155 0.000 1.099 29 V CA -1.068 61.330 62.300 0.162 0.000 0.989 29 V CB 1.856 33.740 31.823 0.102 0.000 1.040 29 V HN 0.510 nan 8.190 nan 0.000 0.434 30 D N 1.242 121.704 120.400 0.102 0.000 2.382 30 D HA 0.484 5.123 4.640 -0.001 0.000 0.240 30 D C -0.581 175.767 176.300 0.079 0.000 1.146 30 D CA 0.304 54.353 54.000 0.082 0.000 0.897 30 D CB 1.792 42.620 40.800 0.046 0.000 1.197 30 D HN 0.559 nan 8.370 nan 0.000 0.432 31 V N 3.542 123.503 119.914 0.080 0.000 2.419 31 V HA 0.090 4.210 4.120 -0.001 0.000 0.287 31 V C 0.683 176.816 176.094 0.065 0.000 1.017 31 V CA -0.458 61.887 62.300 0.075 0.000 0.844 31 V CB 1.520 33.397 31.823 0.091 0.000 1.011 31 V HN 0.365 nan 8.190 nan 0.000 0.429 32 L N 3.891 125.143 121.223 0.049 0.000 2.591 32 L HA 0.550 4.890 4.340 -0.001 0.000 0.228 32 L C 1.129 178.037 176.870 0.063 0.000 1.133 32 L CA 0.826 55.687 54.840 0.036 0.000 0.880 32 L CB -0.125 41.946 42.059 0.020 0.000 1.033 32 L HN 0.738 nan 8.230 nan 0.000 0.450 33 G N -0.669 108.178 108.800 0.079 0.000 2.742 33 G HA2 0.558 4.517 3.960 -0.001 0.000 0.296 33 G HA3 0.558 4.517 3.960 -0.001 0.000 0.296 33 G C -1.359 173.587 174.900 0.077 0.000 1.436 33 G CA -0.548 44.608 45.100 0.093 0.000 0.928 33 G HN -0.087 nan 8.290 nan 0.000 0.520 34 L N 2.791 124.060 121.223 0.076 0.000 2.504 34 L HA 0.494 4.833 4.340 -0.001 0.000 0.249 34 L C 0.082 176.952 176.870 0.000 0.000 1.120 34 L CA -0.499 54.357 54.840 0.027 0.000 0.997 34 L CB 0.148 42.212 42.059 0.009 0.000 1.349 34 L HN 0.758 nan 8.230 nan 0.000 0.439 35 E N 0.966 121.167 120.200 0.002 0.000 2.377 35 E HA 0.104 4.453 4.350 -0.001 0.000 0.266 35 E C 0.085 176.681 176.600 -0.006 0.000 1.111 35 E CA -0.604 55.792 56.400 -0.007 0.000 0.889 35 E CB 0.462 30.163 29.700 0.003 0.000 1.644 35 E HN 0.110 nan 8.360 nan 0.000 0.464 36 E N 1.415 121.611 120.200 -0.007 0.000 2.063 36 E HA -0.267 4.082 4.350 -0.001 0.000 0.221 36 E C 0.597 177.197 176.600 0.000 0.000 1.052 36 E CA 1.633 58.030 56.400 -0.005 0.000 0.891 36 E CB -0.605 29.092 29.700 -0.005 0.000 0.792 36 E HN 0.612 nan 8.360 nan 0.000 0.482 37 E N -0.033 120.170 120.200 0.005 0.000 2.405 37 E HA 0.074 4.424 4.350 -0.001 0.000 0.253 37 E C 0.400 177.008 176.600 0.014 0.000 1.257 37 E CA 0.704 57.109 56.400 0.008 0.000 0.960 37 E CB 0.668 30.374 29.700 0.010 0.000 1.077 37 E HN 0.298 nan 8.360 nan 0.000 0.512 38 S N -0.976 114.734 115.700 0.016 0.000 2.156 38 S HA -0.229 4.240 4.470 -0.001 0.000 0.234 38 S C 1.100 175.714 174.600 0.023 0.000 1.141 38 S CA 1.543 59.757 58.200 0.022 0.000 1.592 38 S CB -1.234 61.984 63.200 0.030 0.000 2.054 38 S HN 0.553 nan 8.310 nan 0.000 0.586 39 L N 0.592 121.826 121.223 0.018 0.000 2.127 39 L HA 0.193 4.532 4.340 -0.001 0.000 0.203 39 L C 2.785 179.664 176.870 0.015 0.000 1.080 39 L CA 1.180 56.030 54.840 0.016 0.000 0.768 39 L CB -0.868 41.195 42.059 0.007 0.000 0.924 39 L HN 0.492 nan 8.230 nan 0.000 0.444 40 G N -1.000 107.806 108.800 0.010 0.000 2.432 40 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 40 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 40 G C 1.754 176.659 174.900 0.009 0.000 1.135 40 G CA 1.050 46.155 45.100 0.008 0.000 0.767 40 G HN 0.340 nan 8.290 nan 0.000 0.550 41 S N -0.680 115.027 115.700 0.012 0.000 2.474 41 S HA 0.070 4.540 4.470 -0.001 0.000 0.235 41 S C 0.998 175.607 174.600 0.015 0.000 0.997 41 S CA 0.001 58.208 58.200 0.012 0.000 0.949 41 S CB -0.157 63.051 63.200 0.014 0.000 0.766 41 S HN 0.012 nan 8.310 nan 0.000 0.517 42 V N 3.732 123.658 119.914 0.021 0.000 2.488 42 V HA 0.303 4.423 4.120 -0.001 0.000 0.277 42 V C -1.969 174.136 176.094 0.019 0.000 1.046 42 V CA -1.861 60.456 62.300 0.028 0.000 0.986 42 V CB 0.695 32.542 31.823 0.041 0.000 0.989 42 V HN 0.310 nan 8.190 nan 0.000 0.475 43 P HA 0.219 nan 4.420 nan 0.000 0.269 43 P C -0.556 176.743 177.300 -0.001 0.000 1.205 43 P CA 0.236 63.332 63.100 -0.007 0.000 0.780 43 P CB 0.464 32.151 31.700 -0.022 0.000 0.858 44 A N 2.093 124.901 122.820 -0.020 0.000 2.423 44 A HA 0.772 5.092 4.320 -0.001 0.000 0.304 44 A C -2.610 174.940 177.584 -0.055 0.000 1.104 44 A CA -1.339 50.694 52.037 -0.006 0.000 0.757 44 A CB 0.237 19.239 19.000 0.004 0.000 1.313 44 A HN 0.374 nan 8.150 nan 0.000 0.423 45 P HA 0.604 nan 4.420 nan 0.000 0.281 45 P C -0.756 176.664 177.300 0.200 0.000 1.249 45 P CA -0.243 62.910 63.100 0.088 0.000 0.810 45 P CB 1.384 33.170 31.700 0.144 0.000 1.008 46 A N 0.794 123.724 122.820 0.183 0.000 2.304 46 A HA 0.456 4.776 4.320 -0.001 0.000 0.323 46 A C 0.928 178.611 177.584 0.164 0.000 1.195 46 A CA -0.459 51.703 52.037 0.208 0.000 0.826 46 A CB 0.159 19.233 19.000 0.122 0.000 1.184 46 A HN 0.804 nan 8.150 nan 0.000 0.496 47 C N 0.278 119.641 119.300 0.105 0.000 3.070 47 C HA 0.697 5.156 4.460 -0.001 0.000 0.280 47 C C 0.772 175.744 174.990 -0.030 0.000 1.264 47 C CA 0.126 59.116 59.018 -0.046 0.000 1.690 47 C CB -1.293 26.241 27.740 -0.343 0.000 2.049 47 C HN 1.517 nan 8.230 nan 0.000 0.636 48 A N 0.427 123.257 122.820 0.018 0.000 2.540 48 A HA 0.681 5.000 4.320 -0.001 0.000 0.297 48 A C -1.735 175.917 177.584 0.114 0.000 1.056 48 A CA -0.204 51.868 52.037 0.060 0.000 0.700 48 A CB 0.870 19.890 19.000 0.033 0.000 1.280 48 A HN 0.592 nan 8.150 nan 0.000 0.398 49 L N 2.398 123.708 121.223 0.145 0.000 2.356 49 L HA 0.850 5.189 4.340 -0.001 0.000 0.277 49 L C -1.721 175.252 176.870 0.172 0.000 0.996 49 L CA -0.462 54.474 54.840 0.160 0.000 0.822 49 L CB 1.341 43.470 42.059 0.117 0.000 1.256 49 L HN 0.574 nan 8.230 nan 0.000 0.413 50 L N 5.549 126.830 121.223 0.096 0.000 2.346 50 L HA 0.632 4.972 4.340 -0.001 0.000 0.276 50 L C -0.850 176.018 176.870 -0.004 0.000 1.006 50 L CA -0.443 54.319 54.840 -0.130 0.000 0.817 50 L CB 1.753 43.494 42.059 -0.529 0.000 1.272 50 L HN 0.563 nan 8.230 nan 0.000 0.421 51 L N 3.693 124.912 121.223 -0.007 0.000 2.333 51 L HA 0.624 4.964 4.340 -0.001 0.000 0.280 51 L C -1.198 175.856 176.870 0.308 0.000 1.004 51 L CA -0.498 54.445 54.840 0.172 0.000 0.820 51 L CB 1.534 43.681 42.059 0.146 0.000 1.247 51 L HN 0.528 nan 8.230 nan 0.000 0.416 52 L N 6.031 127.520 121.223 0.443 0.000 2.255 52 L HA 0.578 4.917 4.340 -0.001 0.000 0.289 52 L C -1.520 175.688 176.870 0.563 0.000 1.046 52 L CA 0.259 55.378 54.840 0.464 0.000 0.816 52 L CB 0.487 42.654 42.059 0.180 0.000 1.197 52 L HN 0.619 nan 8.230 nan 0.000 0.427 53 F N 6.950 127.162 119.950 0.436 0.000 2.588 53 F HA 0.679 5.206 4.527 -0.000 0.000 0.314 53 F C -2.573 173.499 175.800 0.453 0.000 1.134 53 F CA -2.061 56.202 58.000 0.437 0.000 0.961 53 F CB 2.037 41.198 39.000 0.268 0.000 1.239 53 F HN 0.362 nan 8.300 nan 0.000 0.448 54 P HA 0.406 nan 4.420 nan 0.000 0.279 54 P C -1.206 175.879 177.300 -0.360 0.000 1.239 54 P CA -0.124 62.749 63.100 -0.378 0.000 0.789 54 P CB 1.027 32.363 31.700 -0.606 0.000 0.933 55 L N 1.859 123.006 121.223 -0.126 0.000 2.365 55 L HA 0.462 4.801 4.340 -0.001 0.000 0.273 55 L C 0.857 177.702 176.870 -0.042 0.000 1.000 55 L CA -0.813 53.978 54.840 -0.083 0.000 0.819 55 L CB 2.012 43.991 42.059 -0.134 0.000 1.284 55 L HN 0.359 nan 8.230 nan 0.000 0.418 56 T N -0.864 113.688 114.554 -0.004 0.000 2.898 56 T HA 0.268 4.617 4.350 -0.001 0.000 0.301 56 T C 1.302 176.069 174.700 0.111 0.000 1.049 56 T CA 0.002 62.140 62.100 0.063 0.000 1.095 56 T CB 1.597 70.554 68.868 0.149 0.000 0.976 56 T HN 0.679 nan 8.240 nan 0.000 0.539 57 A N 1.724 124.594 122.820 0.083 0.000 1.917 57 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 57 A C 2.366 180.009 177.584 0.098 0.000 1.182 57 A CA 2.076 54.162 52.037 0.082 0.000 0.633 57 A CB -1.080 17.953 19.000 0.055 0.000 0.819 57 A HN 0.887 nan 8.150 nan 0.000 0.448 58 Q N -0.852 119.009 119.800 0.103 0.000 2.020 58 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 58 Q C 1.922 177.996 176.000 0.124 0.000 0.982 58 Q CA 2.133 57.981 55.803 0.075 0.000 0.838 58 Q CB -0.664 28.095 28.738 0.035 0.000 0.899 58 Q HN 0.849 nan 8.270 nan 0.000 0.423 59 H N -0.027 119.117 119.070 0.124 0.000 2.422 59 H HA -0.104 4.452 4.556 -0.001 0.000 0.298 59 H C 1.939 177.330 175.328 0.106 0.000 1.098 59 H CA 1.577 57.696 56.048 0.119 0.000 1.315 59 H CB 0.110 29.886 29.762 0.023 0.000 1.382 59 H HN 0.433 nan 8.280 nan 0.000 0.523 60 E N 0.325 120.643 120.200 0.196 0.000 2.028 60 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 60 E C 1.676 178.374 176.600 0.163 0.000 0.988 60 E CA 1.131 57.617 56.400 0.143 0.000 0.799 60 E CB 0.146 29.928 29.700 0.137 0.000 0.755 60 E HN 0.390 nan 8.360 nan 0.000 0.447 61 N N 0.343 119.132 118.700 0.148 0.000 2.104 61 N HA -0.178 4.561 4.740 -0.001 0.000 0.190 61 N C 1.553 177.164 175.510 0.169 0.000 1.024 61 N CA 0.918 54.041 53.050 0.122 0.000 0.853 61 N CB -0.647 37.881 38.487 0.068 0.000 1.008 61 N HN 0.186 nan 8.380 nan 0.000 0.424 62 F N 2.293 122.244 119.950 0.002 0.000 2.011 62 F HA -0.197 4.329 4.527 -0.001 0.000 0.296 62 F C 2.551 178.357 175.800 0.010 0.000 1.144 62 F CA 1.453 59.442 58.000 -0.018 0.000 1.185 62 F CB -0.835 38.121 39.000 -0.074 0.000 0.961 62 F HN -0.086 nan 8.300 nan 0.000 0.485 63 R N 0.882 121.532 120.500 0.251 0.000 2.103 63 R HA -0.186 4.153 4.340 -0.001 0.000 0.242 63 R C 2.283 178.672 176.300 0.149 0.000 1.142 63 R CA 1.947 58.107 56.100 0.101 0.000 0.960 63 R CB -0.573 29.758 30.300 0.050 0.000 0.858 63 R HN 0.317 nan 8.270 nan 0.000 0.439 64 K N -0.203 120.295 120.400 0.163 0.000 2.063 64 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 64 K C 1.961 178.644 176.600 0.139 0.000 1.048 64 K CA 1.528 57.902 56.287 0.145 0.000 0.928 64 K CB -0.075 32.503 32.500 0.130 0.000 0.713 64 K HN 0.009 nan 8.250 nan 0.000 0.442 65 K N 0.983 121.471 120.400 0.146 0.000 2.057 65 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 65 K C 2.067 178.749 176.600 0.136 0.000 1.050 65 K CA 1.188 57.551 56.287 0.126 0.000 0.935 65 K CB -0.272 32.288 32.500 0.099 0.000 0.715 65 K HN 0.285 nan 8.250 nan 0.000 0.439 66 Q N 0.618 120.519 119.800 0.169 0.000 2.045 66 Q HA -0.149 4.190 4.340 -0.001 0.000 0.206 66 Q C 2.047 178.105 176.000 0.097 0.000 0.991 66 Q CA 1.689 57.570 55.803 0.130 0.000 0.851 66 Q CB -0.106 28.695 28.738 0.105 0.000 0.911 66 Q HN 0.277 nan 8.270 nan 0.000 0.418 67 I N 0.302 120.943 120.570 0.117 0.000 2.315 67 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 67 I C 2.300 178.546 176.117 0.215 0.000 1.117 67 I CA 1.094 62.478 61.300 0.141 0.000 1.404 67 I CB -0.281 37.820 38.000 0.167 0.000 1.071 67 I HN 0.281 nan 8.210 nan 0.000 0.419 68 E N 1.392 121.723 120.200 0.219 0.000 2.110 68 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 68 E C 1.893 178.585 176.600 0.153 0.000 0.988 68 E CA 1.317 57.878 56.400 0.268 0.000 0.804 68 E CB 0.025 29.834 29.700 0.181 0.000 0.745 68 E HN 0.312 nan 8.360 nan 0.000 0.458 69 E N 0.021 120.277 120.200 0.093 0.000 2.031 69 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 69 E C 0.370 176.965 176.600 -0.008 0.000 0.994 69 E CA 0.877 57.302 56.400 0.042 0.000 0.800 69 E CB -0.135 29.590 29.700 0.042 0.000 0.752 69 E HN 0.274 nan 8.360 nan 0.000 0.447 70 L N 2.246 123.455 121.223 -0.023 0.000 2.436 70 L HA 0.060 4.400 4.340 -0.001 0.000 0.244 70 L C 0.344 177.085 176.870 -0.214 0.000 1.396 70 L CA -0.098 54.685 54.840 -0.094 0.000 1.217 70 L CB -0.319 41.690 42.059 -0.085 0.000 1.420 70 L HN -0.012 nan 8.230 nan 0.000 0.434 71 K N 0.837 121.095 120.400 -0.238 0.000 2.455 71 K HA 0.009 4.329 4.320 -0.001 0.000 0.269 71 K C 1.041 177.264 176.600 -0.629 0.000 0.972 71 K CA 0.205 56.207 56.287 -0.475 0.000 0.938 71 K CB 0.380 32.730 32.500 -0.250 0.000 0.931 71 K HN 0.529 nan 8.250 nan 0.000 0.507 72 G N 2.251 110.440 108.800 -1.019 0.000 2.687 72 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.288 72 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.288 72 G C 0.261 174.957 174.900 -0.340 0.000 0.713 72 G CA 0.140 44.783 45.100 -0.762 0.000 2.023 72 G HN 0.643 nan 8.290 nan 0.000 0.529 73 Q N 0.414 120.056 119.800 -0.264 0.000 2.606 73 Q HA 0.049 4.389 4.340 -0.001 0.000 0.215 73 Q C 1.968 177.894 176.000 -0.123 0.000 0.908 73 Q CA -0.176 55.527 55.803 -0.165 0.000 0.908 73 Q CB 0.242 28.891 28.738 -0.148 0.000 1.120 73 Q HN 0.400 nan 8.270 nan 0.000 0.628 74 E N 0.918 121.041 120.200 -0.129 0.000 2.265 74 E HA -0.049 4.300 4.350 -0.001 0.000 0.196 74 E C 0.154 176.734 176.600 -0.033 0.000 0.996 74 E CA 0.350 56.679 56.400 -0.119 0.000 0.832 74 E CB 0.144 29.741 29.700 -0.170 0.000 0.756 74 E HN 0.087 nan 8.360 nan 0.000 0.491 75 V N 2.545 122.461 119.914 0.003 0.000 2.458 75 V HA -0.059 4.060 4.120 -0.001 0.000 0.287 75 V C 0.734 176.832 176.094 0.006 0.000 1.009 75 V CA 0.090 62.444 62.300 0.090 0.000 1.091 75 V CB 0.684 32.498 31.823 -0.015 0.000 0.960 75 V HN 0.032 nan 8.190 nan 0.000 0.476 76 S N 7.932 123.633 115.700 0.003 0.000 2.576 76 S HA 0.249 4.719 4.470 -0.001 0.000 0.276 76 S C -0.559 173.993 174.600 -0.081 0.000 1.339 76 S CA -1.055 57.122 58.200 -0.039 0.000 1.039 76 S CB 1.096 64.290 63.200 -0.009 0.000 0.902 76 S HN 0.678 nan 8.310 nan 0.000 0.516 77 P HA -0.125 nan 4.420 nan 0.000 0.218 77 P C 0.612 177.897 177.300 -0.026 0.000 1.148 77 P CA 1.287 64.371 63.100 -0.028 0.000 0.822 77 P CB 0.003 31.697 31.700 -0.010 0.000 0.784 78 K N -0.289 120.093 120.400 -0.031 0.000 2.519 78 K HA 0.027 4.346 4.320 -0.001 0.000 0.196 78 K C 0.538 177.120 176.600 -0.030 0.000 1.041 78 K CA 0.322 56.600 56.287 -0.015 0.000 0.954 78 K CB -0.293 32.202 32.500 -0.008 0.000 0.774 78 K HN 0.097 nan 8.250 nan 0.000 0.480 79 V N 2.073 121.926 119.914 -0.103 0.000 2.455 79 V HA -0.013 4.107 4.120 -0.001 0.000 0.273 79 V C -0.351 175.765 176.094 0.036 0.000 1.045 79 V CA -0.600 61.622 62.300 -0.130 0.000 0.976 79 V CB -0.091 31.508 31.823 -0.373 0.000 0.993 79 V HN 0.093 nan 8.190 nan 0.000 0.475 80 Y N 6.437 126.749 120.300 0.019 0.000 2.365 80 Y HA 0.551 5.100 4.550 -0.001 0.000 0.340 80 Y C -0.714 175.332 175.900 0.243 0.000 1.016 80 Y CA -0.668 57.501 58.100 0.115 0.000 1.196 80 Y CB 0.848 39.377 38.460 0.116 0.000 1.167 80 Y HN 0.581 nan 8.280 nan 0.000 0.509 81 F N 8.468 128.226 119.950 -0.320 0.000 2.574 81 F HA 0.557 5.083 4.527 -0.001 0.000 0.313 81 F C -1.524 174.186 175.800 -0.150 0.000 1.130 81 F CA -1.171 56.751 58.000 -0.130 0.000 0.936 81 F CB 1.435 40.343 39.000 -0.154 0.000 1.219 81 F HN 0.516 nan 8.300 nan 0.000 0.445 82 M N 4.954 124.256 119.600 -0.497 0.000 2.393 82 M HA 0.577 5.057 4.480 -0.001 0.000 0.299 82 M C -1.537 174.344 176.300 -0.699 0.000 1.103 82 M CA -0.855 54.140 55.300 -0.509 0.000 0.910 82 M CB 2.187 34.625 32.600 -0.271 0.000 1.659 82 M HN 0.300 nan 8.290 nan 0.000 0.445 83 K N 2.654 122.771 120.400 -0.471 0.000 2.355 83 K HA 0.090 4.410 4.320 -0.001 0.000 0.270 83 K C -0.626 175.818 176.600 -0.259 0.000 1.003 83 K CA 0.141 56.234 56.287 -0.323 0.000 0.957 83 K CB 0.928 33.340 32.500 -0.147 0.000 0.939 83 K HN 0.856 nan 8.250 nan 0.000 0.482 84 Q N 1.484 121.166 119.800 -0.197 0.000 2.296 84 Q HA 0.086 4.425 4.340 -0.001 0.000 0.257 84 Q C 0.172 176.116 176.000 -0.094 0.000 0.942 84 Q CA -0.096 55.602 55.803 -0.174 0.000 0.939 84 Q CB 0.695 29.348 28.738 -0.141 0.000 1.198 84 Q HN 0.756 nan 8.270 nan 0.000 0.429 85 T N 0.725 115.241 114.554 -0.064 0.000 2.954 85 T HA 0.316 4.666 4.350 -0.001 0.000 0.252 85 T C 0.664 175.373 174.700 0.014 0.000 0.983 85 T CA -0.136 61.958 62.100 -0.011 0.000 0.941 85 T CB 0.214 69.091 68.868 0.014 0.000 1.141 85 T HN 0.468 nan 8.240 nan 0.000 0.500 86 I N 2.468 123.059 120.570 0.034 0.000 2.385 86 I HA 0.565 4.735 4.170 -0.001 0.000 0.294 86 I C 1.018 177.141 176.117 0.009 0.000 0.988 86 I CA -1.207 60.122 61.300 0.048 0.000 1.265 86 I CB 1.395 39.471 38.000 0.127 0.000 1.388 86 I HN 0.245 nan 8.210 nan 0.000 0.480 87 G N 3.001 111.804 108.800 0.005 0.000 2.483 87 G HA2 0.125 4.085 3.960 -0.001 0.000 0.248 87 G HA3 0.125 4.085 3.960 -0.001 0.000 0.248 87 G C 0.510 175.407 174.900 -0.005 0.000 1.248 87 G CA -0.116 44.984 45.100 0.001 0.000 0.838 87 G HN 0.862 nan 8.290 nan 0.000 0.566 88 N N -0.868 117.833 118.700 0.002 0.000 2.900 88 N HA -0.266 4.474 4.740 -0.001 0.000 0.240 88 N C 1.711 177.196 175.510 -0.041 0.000 0.953 88 N CA 1.632 54.693 53.050 0.019 0.000 0.950 88 N CB -1.228 37.299 38.487 0.066 0.000 1.102 88 N HN 0.782 nan 8.380 nan 0.000 0.593 89 S N -1.129 114.509 115.700 -0.102 0.000 2.607 89 S HA 0.003 4.473 4.470 -0.001 0.000 0.224 89 S C 2.137 176.675 174.600 -0.104 0.000 0.969 89 S CA 0.728 58.822 58.200 -0.177 0.000 0.927 89 S CB -0.291 62.874 63.200 -0.059 0.000 0.772 89 S HN 0.523 nan 8.310 nan 0.000 0.533 90 C N 2.020 121.287 119.300 -0.054 0.000 2.304 90 C HA -0.189 4.271 4.460 -0.001 0.000 0.269 90 C C 2.972 177.972 174.990 0.018 0.000 1.136 90 C CA 1.712 60.721 59.018 -0.014 0.000 1.796 90 C CB -1.714 26.016 27.740 -0.018 0.000 2.017 90 C HN 0.699 nan 8.230 nan 0.000 0.431 91 G N -1.597 107.151 108.800 -0.087 0.000 2.402 91 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.216 91 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.216 91 G C 1.730 176.660 174.900 0.049 0.000 1.162 91 G CA 1.505 46.490 45.100 -0.190 0.000 0.777 91 G HN 0.601 nan 8.290 nan 0.000 0.539 92 T N 1.623 116.210 114.554 0.054 0.000 2.821 92 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 92 T C 2.558 177.254 174.700 -0.006 0.000 1.046 92 T CA 0.990 63.132 62.100 0.070 0.000 1.139 92 T CB -0.161 68.772 68.868 0.109 0.000 0.871 92 T HN 0.032 nan 8.240 nan 0.000 0.454 93 M N 1.143 120.685 119.600 -0.096 0.000 2.106 93 M HA -0.061 4.418 4.480 -0.001 0.000 0.259 93 M C 2.760 179.008 176.300 -0.087 0.000 1.068 93 M CA 1.708 56.866 55.300 -0.238 0.000 1.100 93 M CB -1.679 30.785 32.600 -0.228 0.000 1.351 93 M HN 0.405 nan 8.290 nan 0.000 0.404 94 G N 0.157 109.056 108.800 0.165 0.000 2.421 94 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 94 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 94 G C 1.678 176.688 174.900 0.182 0.000 1.171 94 G CA 0.746 45.964 45.100 0.195 0.000 0.775 94 G HN 0.436 nan 8.290 nan 0.000 0.543 95 L N 0.291 121.639 121.223 0.209 0.000 2.013 95 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 95 L C 2.833 179.810 176.870 0.178 0.000 1.073 95 L CA 1.372 56.358 54.840 0.244 0.000 0.753 95 L CB -0.203 41.967 42.059 0.184 0.000 0.890 95 L HN 0.254 nan 8.230 nan 0.000 0.432 96 I N -0.944 119.662 120.570 0.061 0.000 2.142 96 I HA -0.372 3.797 4.170 -0.001 0.000 0.240 96 I C 2.344 178.486 176.117 0.042 0.000 1.078 96 I CA 1.847 63.151 61.300 0.006 0.000 1.343 96 I CB -0.760 37.175 38.000 -0.108 0.000 1.046 96 I HN 0.371 nan 8.210 nan 0.000 0.405 97 H N 0.436 119.569 119.070 0.104 0.000 2.387 97 H HA -0.153 4.403 4.556 -0.001 0.000 0.299 97 H C 2.345 177.724 175.328 0.086 0.000 1.099 97 H CA 1.165 57.292 56.048 0.130 0.000 1.315 97 H CB -0.030 29.796 29.762 0.106 0.000 1.380 97 H HN 0.401 nan 8.280 nan 0.000 0.513 98 A N 0.281 123.223 122.820 0.203 0.000 1.930 98 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 98 A C 2.516 180.121 177.584 0.036 0.000 1.175 98 A CA 1.526 53.638 52.037 0.125 0.000 0.627 98 A CB -0.506 18.616 19.000 0.203 0.000 0.815 98 A HN 0.221 nan 8.150 nan 0.000 0.443 99 V N -0.489 119.455 119.914 0.049 0.000 2.331 99 V HA -0.095 4.024 4.120 -0.001 0.000 0.242 99 V C 3.011 179.105 176.094 0.001 0.000 1.034 99 V CA 1.496 63.794 62.300 -0.004 0.000 1.027 99 V CB -1.205 30.654 31.823 0.060 0.000 0.667 99 V HN 0.563 nan 8.190 nan 0.000 0.457 100 A N 0.433 123.237 122.820 -0.026 0.000 2.032 100 A HA -0.233 4.087 4.320 -0.001 0.000 0.221 100 A C 1.761 179.321 177.584 -0.040 0.000 1.165 100 A CA 2.052 53.992 52.037 -0.162 0.000 0.645 100 A CB -0.542 18.134 19.000 -0.540 0.000 0.807 100 A HN 0.623 nan 8.150 nan 0.000 0.453 101 N N -0.256 118.458 118.700 0.024 0.000 2.251 101 N HA 0.062 4.802 4.740 -0.001 0.000 0.217 101 N C -0.395 175.098 175.510 -0.027 0.000 1.124 101 N CA 0.061 53.129 53.050 0.030 0.000 0.843 101 N CB 0.334 38.861 38.487 0.065 0.000 1.024 101 N HN 0.389 nan 8.380 nan 0.000 0.501 102 N N 0.189 118.846 118.700 -0.073 0.000 2.471 102 N HA 0.079 4.819 4.740 -0.001 0.000 0.270 102 N C 0.654 176.065 175.510 -0.165 0.000 1.490 102 N CA -0.024 52.929 53.050 -0.162 0.000 0.850 102 N CB 0.592 38.901 38.487 -0.298 0.000 1.411 102 N HN 0.194 nan 8.380 nan 0.000 0.488 103 Q N 0.273 120.043 119.800 -0.051 0.000 2.291 103 Q HA -0.116 4.223 4.340 -0.001 0.000 0.206 103 Q C 0.958 176.963 176.000 0.009 0.000 0.976 103 Q CA 1.177 56.999 55.803 0.032 0.000 0.875 103 Q CB 0.039 28.851 28.738 0.123 0.000 0.927 103 Q HN 0.408 nan 8.270 nan 0.000 0.450 104 D N 0.786 121.173 120.400 -0.022 0.000 2.310 104 D HA -0.165 4.474 4.640 -0.001 0.000 0.212 104 D C 1.103 177.396 176.300 -0.012 0.000 0.965 104 D CA 0.990 54.988 54.000 -0.004 0.000 0.879 104 D CB 0.031 40.830 40.800 -0.002 0.000 0.921 104 D HN 0.279 nan 8.370 nan 0.000 0.510 105 K N -0.910 119.430 120.400 -0.099 0.000 2.399 105 K HA 0.194 4.514 4.320 -0.001 0.000 0.196 105 K C 0.154 176.715 176.600 -0.066 0.000 1.117 105 K CA -0.315 55.926 56.287 -0.077 0.000 0.965 105 K CB 0.911 33.198 32.500 -0.355 0.000 0.983 105 K HN -0.027 nan 8.250 nan 0.000 0.531 106 L N 0.738 121.815 121.223 -0.244 0.000 2.334 106 L HA 0.405 4.744 4.340 -0.001 0.000 0.275 106 L C 0.505 177.224 176.870 -0.251 0.000 1.036 106 L CA -0.344 54.340 54.840 -0.260 0.000 0.807 106 L CB 1.570 43.358 42.059 -0.451 0.000 1.231 106 L HN 0.040 nan 8.230 nan 0.000 0.438 107 G N 0.643 109.288 108.800 -0.259 0.000 2.552 107 G HA2 0.716 4.675 3.960 -0.001 0.000 0.324 107 G HA3 0.716 4.675 3.960 -0.001 0.000 0.324 107 G C -1.492 173.110 174.900 -0.497 0.000 1.217 107 G CA -0.308 44.668 45.100 -0.206 0.000 0.989 107 G HN 0.258 nan 8.290 nan 0.000 0.490 108 F N -0.227 119.741 119.950 0.029 0.000 2.556 108 F HA 0.328 4.855 4.527 -0.001 0.000 0.314 108 F C 0.609 176.425 175.800 0.026 0.000 1.106 108 F CA -0.945 57.071 58.000 0.027 0.000 0.911 108 F CB 2.076 41.088 39.000 0.019 0.000 1.190 108 F HN 0.700 nan 8.300 nan 0.000 0.448 109 E N 0.765 121.077 120.200 0.187 0.000 2.425 109 E HA 0.079 4.428 4.350 -0.001 0.000 0.258 109 E C -1.075 175.598 176.600 0.120 0.000 1.151 109 E CA -0.706 55.765 56.400 0.119 0.000 0.958 109 E CB 0.495 30.247 29.700 0.088 0.000 0.968 109 E HN 0.380 nan 8.360 nan 0.000 0.451 110 D N 0.867 121.315 120.400 0.079 0.000 2.401 110 D HA 0.242 4.881 4.640 -0.001 0.000 0.254 110 D C 0.799 177.131 176.300 0.053 0.000 1.192 110 D CA 1.455 55.491 54.000 0.060 0.000 0.885 110 D CB 0.689 41.515 40.800 0.043 0.000 1.147 110 D HN 0.792 nan 8.370 nan 0.000 0.478 111 G N 2.166 110.992 108.800 0.044 0.000 2.149 111 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.235 111 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.235 111 G C 0.474 175.403 174.900 0.047 0.000 1.018 111 G CA 0.242 45.363 45.100 0.034 0.000 0.728 111 G HN 0.665 nan 8.290 nan 0.000 0.508 112 S N -0.575 115.167 115.700 0.071 0.000 2.515 112 S HA 0.313 4.782 4.470 -0.001 0.000 0.285 112 S C 1.943 176.581 174.600 0.064 0.000 1.265 112 S CA 0.270 58.535 58.200 0.109 0.000 1.079 112 S CB 1.080 64.421 63.200 0.234 0.000 0.877 112 S HN 0.877 nan 8.310 nan 0.000 0.493 113 V N 6.267 126.225 119.914 0.072 0.000 2.332 113 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 113 V C 2.263 178.400 176.094 0.073 0.000 1.055 113 V CA 2.032 64.367 62.300 0.057 0.000 1.038 113 V CB -0.817 31.032 31.823 0.043 0.000 0.651 113 V HN 0.868 nan 8.190 nan 0.000 0.450 114 L N 0.528 121.811 121.223 0.100 0.000 2.005 114 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 114 L C 2.438 179.309 176.870 0.002 0.000 1.072 114 L CA 2.289 57.201 54.840 0.119 0.000 0.744 114 L CB -0.936 41.256 42.059 0.222 0.000 0.895 114 L HN 0.267 nan 8.230 nan 0.000 0.433 115 K N 0.017 120.274 120.400 -0.237 0.000 2.089 115 K HA -0.293 4.027 4.320 -0.001 0.000 0.210 115 K C 2.214 178.649 176.600 -0.275 0.000 1.048 115 K CA 2.270 58.170 56.287 -0.644 0.000 0.926 115 K CB -0.680 31.328 32.500 -0.821 0.000 0.714 115 K HN 0.641 nan 8.250 nan 0.000 0.448 116 Q N -1.053 118.682 119.800 -0.109 0.000 2.061 116 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 116 Q C 2.093 178.097 176.000 0.008 0.000 0.984 116 Q CA 1.987 57.767 55.803 -0.039 0.000 0.846 116 Q CB -0.395 28.351 28.738 0.012 0.000 0.902 116 Q HN 0.423 nan 8.270 nan 0.000 0.421 117 F N 0.909 120.818 119.950 -0.068 0.000 2.102 117 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 117 F C 1.867 177.651 175.800 -0.028 0.000 1.105 117 F CA 1.360 59.348 58.000 -0.020 0.000 1.239 117 F CB -0.183 38.829 39.000 0.021 0.000 0.991 117 F HN 0.061 nan 8.300 nan 0.000 0.474 118 L N -0.046 121.179 121.223 0.003 0.000 2.042 118 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 118 L C 2.742 179.514 176.870 -0.163 0.000 1.076 118 L CA 1.698 56.446 54.840 -0.154 0.000 0.749 118 L CB -1.107 40.818 42.059 -0.223 0.000 0.893 118 L HN 0.341 nan 8.230 nan 0.000 0.432 119 S N -0.889 114.715 115.700 -0.159 0.000 2.406 119 S HA -0.233 4.236 4.470 -0.001 0.000 0.228 119 S C 1.808 176.343 174.600 -0.108 0.000 1.020 119 S CA 1.118 59.246 58.200 -0.120 0.000 0.965 119 S CB -0.323 62.804 63.200 -0.121 0.000 0.798 119 S HN 0.515 nan 8.310 nan 0.000 0.488 120 E N 1.707 121.821 120.200 -0.143 0.000 2.268 120 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 120 E C 0.978 177.470 176.600 -0.180 0.000 0.995 120 E CA 1.445 57.757 56.400 -0.146 0.000 0.836 120 E CB -0.107 29.503 29.700 -0.150 0.000 0.763 120 E HN 0.811 nan 8.360 nan 0.000 0.491 121 T N -2.899 111.519 114.554 -0.226 0.000 3.252 121 T HA 0.203 4.553 4.350 -0.001 0.000 0.286 121 T C 1.016 175.724 174.700 0.013 0.000 1.013 121 T CA -0.302 61.692 62.100 -0.176 0.000 0.914 121 T CB 0.589 69.237 68.868 -0.366 0.000 1.131 121 T HN 0.120 nan 8.240 nan 0.000 0.529 122 E N 1.889 122.098 120.200 0.015 0.000 2.051 122 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 122 E C 0.213 176.845 176.600 0.054 0.000 0.991 122 E CA 0.893 57.339 56.400 0.076 0.000 0.799 122 E CB 0.146 29.857 29.700 0.019 0.000 0.748 122 E HN 0.263 nan 8.360 nan 0.000 0.449 123 K N 0.690 121.094 120.400 0.007 0.000 2.526 123 K HA 0.270 4.590 4.320 -0.001 0.000 0.214 123 K C -0.683 175.905 176.600 -0.020 0.000 1.088 123 K CA -0.044 56.241 56.287 -0.003 0.000 1.058 123 K CB 0.756 33.253 32.500 -0.004 0.000 1.653 123 K HN 0.197 nan 8.250 nan 0.000 0.521 124 M N -2.311 117.269 119.600 -0.033 0.000 2.644 124 M HA 0.500 4.980 4.480 -0.001 0.000 0.273 124 M C -0.652 175.614 176.300 -0.057 0.000 1.253 124 M CA -1.015 54.260 55.300 -0.043 0.000 0.852 124 M CB 1.714 34.282 32.600 -0.053 0.000 1.708 124 M HN 0.063 nan 8.290 nan 0.000 0.471 125 S N -0.420 115.257 115.700 -0.038 0.000 2.593 125 S HA 0.425 4.894 4.470 -0.001 0.000 0.269 125 S C -2.250 172.318 174.600 -0.054 0.000 1.334 125 S CA -0.777 57.408 58.200 -0.025 0.000 1.015 125 S CB 0.319 63.519 63.200 0.000 0.000 0.912 125 S HN 0.650 nan 8.310 nan 0.000 0.541 126 P HA -0.074 nan 4.420 nan 0.000 0.216 126 P C 0.913 178.163 177.300 -0.082 0.000 1.150 126 P CA 1.232 64.284 63.100 -0.080 0.000 0.837 126 P CB -0.027 31.719 31.700 0.076 0.000 0.786 127 E N -0.580 119.599 120.200 -0.036 0.000 2.072 127 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 127 E C 1.707 178.297 176.600 -0.017 0.000 0.985 127 E CA 1.142 57.525 56.400 -0.028 0.000 0.801 127 E CB -0.978 28.714 29.700 -0.013 0.000 0.750 127 E HN 0.253 nan 8.360 nan 0.000 0.452 128 D N 0.392 120.782 120.400 -0.018 0.000 2.117 128 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 128 D C 1.867 178.166 176.300 -0.002 0.000 0.982 128 D CA 0.760 54.754 54.000 -0.009 0.000 0.828 128 D CB -0.136 40.653 40.800 -0.019 0.000 0.967 128 D HN 0.098 nan 8.370 nan 0.000 0.464 129 R N 0.696 121.178 120.500 -0.029 0.000 2.105 129 R HA -0.070 4.269 4.340 -0.001 0.000 0.239 129 R C 2.225 178.602 176.300 0.130 0.000 1.135 129 R CA 1.210 57.312 56.100 0.004 0.000 0.967 129 R CB -0.294 29.959 30.300 -0.078 0.000 0.861 129 R HN 0.094 nan 8.270 nan 0.000 0.442 130 A N 1.477 124.328 122.820 0.052 0.000 1.972 130 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 130 A C 1.873 179.554 177.584 0.163 0.000 1.169 130 A CA 1.332 53.416 52.037 0.079 0.000 0.635 130 A CB -0.195 18.800 19.000 -0.010 0.000 0.810 130 A HN 0.224 nan 8.150 nan 0.000 0.446 131 K N -1.023 119.444 120.400 0.112 0.000 2.103 131 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 131 K C 1.952 178.634 176.600 0.136 0.000 1.052 131 K CA 1.192 57.539 56.287 0.100 0.000 0.945 131 K CB -0.348 32.184 32.500 0.053 0.000 0.722 131 K HN 0.539 nan 8.250 nan 0.000 0.443 132 C N 0.348 119.755 119.300 0.179 0.000 2.440 132 C HA -0.078 4.381 4.460 -0.001 0.000 0.278 132 C C 2.330 177.566 174.990 0.409 0.000 1.295 132 C CA 0.219 59.380 59.018 0.238 0.000 1.738 132 C CB -0.814 27.016 27.740 0.150 0.000 1.987 132 C HN 0.415 nan 8.230 nan 0.000 0.492 133 F N 1.963 122.093 119.950 0.299 0.000 2.146 133 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 133 F C 2.313 178.121 175.800 0.012 0.000 1.096 133 F CA 1.703 59.767 58.000 0.107 0.000 1.275 133 F CB -0.435 38.580 39.000 0.026 0.000 1.008 133 F HN 0.285 nan 8.300 nan 0.000 0.480 134 E N -0.197 120.081 120.200 0.129 0.000 2.333 134 E HA -0.184 4.165 4.350 -0.001 0.000 0.198 134 E C 1.600 178.169 176.600 -0.052 0.000 1.007 134 E CA 0.992 57.399 56.400 0.011 0.000 0.845 134 E CB -0.066 29.673 29.700 0.066 0.000 0.766 134 E HN 0.486 nan 8.360 nan 0.000 0.507 135 K N 0.149 120.538 120.400 -0.019 0.000 2.360 135 K HA 0.066 4.386 4.320 -0.001 0.000 0.196 135 K C 0.597 177.171 176.600 -0.043 0.000 1.049 135 K CA -0.171 56.104 56.287 -0.019 0.000 1.049 135 K CB 0.404 32.916 32.500 0.020 0.000 0.881 135 K HN -0.088 nan 8.250 nan 0.000 0.542 136 N N 2.698 121.348 118.700 -0.084 0.000 2.605 136 N HA -0.028 4.711 4.740 -0.001 0.000 0.258 136 N C 0.373 175.770 175.510 -0.188 0.000 1.156 136 N CA 0.363 53.353 53.050 -0.100 0.000 1.008 136 N CB 0.617 39.054 38.487 -0.084 0.000 1.354 136 N HN 0.092 nan 8.380 nan 0.000 0.509 137 E N 2.031 122.162 120.200 -0.116 0.000 2.153 137 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 137 E C 1.501 178.036 176.600 -0.107 0.000 0.988 137 E CA 0.711 57.044 56.400 -0.111 0.000 0.811 137 E CB 0.021 29.682 29.700 -0.065 0.000 0.746 137 E HN 0.700 nan 8.360 nan 0.000 0.466 138 A N 1.501 124.269 122.820 -0.087 0.000 1.851 138 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 138 A C 2.311 179.841 177.584 -0.090 0.000 1.195 138 A CA 1.372 53.370 52.037 -0.064 0.000 0.622 138 A CB -0.740 18.241 19.000 -0.033 0.000 0.831 138 A HN 0.173 nan 8.150 nan 0.000 0.444 139 I N -0.414 120.063 120.570 -0.154 0.000 2.226 139 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 139 I C 2.799 178.815 176.117 -0.168 0.000 1.100 139 I CA 1.515 62.709 61.300 -0.177 0.000 1.374 139 I CB -0.593 37.220 38.000 -0.312 0.000 1.057 139 I HN 0.469 nan 8.210 nan 0.000 0.413 140 Q N 0.850 120.491 119.800 -0.266 0.000 2.096 140 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 140 Q C 2.507 178.480 176.000 -0.045 0.000 0.982 140 Q CA 1.804 57.491 55.803 -0.193 0.000 0.850 140 Q CB -0.353 28.237 28.738 -0.247 0.000 0.901 140 Q HN 0.590 nan 8.270 nan 0.000 0.422 141 A N 1.347 124.133 122.820 -0.057 0.000 1.902 141 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 141 A C 2.358 179.937 177.584 -0.008 0.000 1.181 141 A CA 1.612 53.633 52.037 -0.027 0.000 0.623 141 A CB -0.802 18.179 19.000 -0.033 0.000 0.818 141 A HN 0.403 nan 8.150 nan 0.000 0.443 142 A N -0.916 121.901 122.820 -0.005 0.000 1.933 142 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 142 A C 1.999 179.598 177.584 0.024 0.000 1.175 142 A CA 2.185 54.227 52.037 0.008 0.000 0.628 142 A CB -0.834 18.174 19.000 0.014 0.000 0.814 142 A HN 0.811 nan 8.150 nan 0.000 0.444 143 H N -0.089 118.954 119.070 -0.046 0.000 2.276 143 H HA -0.100 4.455 4.556 -0.001 0.000 0.301 143 H C 1.542 176.848 175.328 -0.038 0.000 1.073 143 H CA 1.985 58.012 56.048 -0.036 0.000 1.311 143 H CB -0.180 29.563 29.762 -0.032 0.000 1.379 143 H HN 0.347 nan 8.280 nan 0.000 0.494 144 D N 0.091 120.494 120.400 0.005 0.000 2.182 144 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 144 D C 2.119 178.366 176.300 -0.089 0.000 0.986 144 D CA 1.193 55.162 54.000 -0.051 0.000 0.847 144 D CB -0.530 40.282 40.800 0.020 0.000 0.942 144 D HN 0.569 nan 8.370 nan 0.000 0.467 145 A N 0.185 122.965 122.820 -0.067 0.000 1.873 145 A HA -0.109 4.210 4.320 -0.001 0.000 0.215 145 A C 2.430 179.965 177.584 -0.081 0.000 1.186 145 A CA 1.138 53.140 52.037 -0.058 0.000 0.616 145 A CB -0.566 18.413 19.000 -0.036 0.000 0.823 145 A HN 0.159 nan 8.150 nan 0.000 0.442 146 V N -0.186 119.663 119.914 -0.109 0.000 2.548 146 V HA -0.134 3.986 4.120 -0.001 0.000 0.249 146 V C 2.987 178.985 176.094 -0.161 0.000 1.055 146 V CA 1.494 63.724 62.300 -0.117 0.000 1.065 146 V CB -1.184 30.574 31.823 -0.109 0.000 0.681 146 V HN 0.589 nan 8.190 nan 0.000 0.462 147 A N -0.033 122.636 122.820 -0.252 0.000 1.908 147 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 147 A C 2.150 179.647 177.584 -0.144 0.000 1.181 147 A CA 1.981 53.863 52.037 -0.258 0.000 0.627 147 A CB -0.450 18.332 19.000 -0.363 0.000 0.818 147 A HN 0.649 nan 8.150 nan 0.000 0.445 148 Q N -0.693 119.041 119.800 -0.111 0.000 2.435 148 Q HA -0.052 4.287 4.340 -0.001 0.000 0.207 148 Q C 1.239 177.202 176.000 -0.061 0.000 0.956 148 Q CA 0.814 56.574 55.803 -0.071 0.000 0.917 148 Q CB -0.028 28.677 28.738 -0.055 0.000 0.997 148 Q HN 0.751 nan 8.270 nan 0.000 0.497 149 E N 0.829 120.989 120.200 -0.067 0.000 2.482 149 E HA 0.003 4.352 4.350 -0.001 0.000 0.196 149 E C 0.579 177.147 176.600 -0.054 0.000 1.047 149 E CA -0.141 56.227 56.400 -0.053 0.000 0.869 149 E CB 0.125 29.795 29.700 -0.051 0.000 0.836 149 E HN 0.233 nan 8.360 nan 0.000 0.520 150 G N 1.521 110.282 108.800 -0.065 0.000 2.343 150 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.254 150 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.254 150 G C 0.434 175.306 174.900 -0.048 0.000 1.277 150 G CA -0.237 44.826 45.100 -0.063 0.000 0.909 150 G HN 0.148 nan 8.290 nan 0.000 0.502 151 Q N 1.090 120.865 119.800 -0.042 0.000 2.170 151 Q HA -0.100 4.239 4.340 -0.001 0.000 0.203 151 Q C 0.861 176.843 176.000 -0.031 0.000 0.976 151 Q CA 0.946 56.729 55.803 -0.033 0.000 0.858 151 Q CB -0.016 28.704 28.738 -0.029 0.000 0.907 151 Q HN 0.639 nan 8.270 nan 0.000 0.433 152 C N -1.673 117.605 119.300 -0.036 0.000 2.662 152 C HA 0.563 5.023 4.460 -0.001 0.000 0.408 152 C C 1.073 176.044 174.990 -0.032 0.000 2.199 152 C CA -0.730 58.269 59.018 -0.031 0.000 1.790 152 C CB 1.197 28.917 27.740 -0.033 0.000 2.162 152 C HN 0.522 nan 8.230 nan 0.000 0.448 153 R N -1.403 119.081 120.500 -0.026 0.000 3.040 153 R HA 0.523 4.863 4.340 -0.001 0.000 0.097 153 R C -1.115 175.178 176.300 -0.012 0.000 0.899 153 R CA -0.293 55.795 56.100 -0.020 0.000 0.710 153 R CB -0.662 29.630 30.300 -0.012 0.000 0.643 153 R HN 0.341 nan 8.270 nan 0.000 0.353 154 V N 2.771 122.686 119.914 0.002 0.000 3.478 154 V HA -0.134 3.986 4.120 -0.001 0.000 0.490 154 V C -1.640 174.476 176.094 0.037 0.000 0.682 154 V CA 1.377 63.688 62.300 0.020 0.000 2.029 154 V CB -0.343 31.493 31.823 0.023 0.000 2.466 154 V HN 0.826 nan 8.190 nan 0.000 0.504 155 D N 3.832 124.257 120.400 0.042 0.000 2.826 155 D HA 0.238 4.877 4.640 -0.001 0.000 0.239 155 D C 0.196 176.520 176.300 0.040 0.000 1.329 155 D CA 0.164 54.196 54.000 0.054 0.000 0.854 155 D CB 0.727 41.551 40.800 0.040 0.000 1.494 155 D HN 0.695 nan 8.370 nan 0.000 0.540 156 D N 1.950 122.375 120.400 0.041 0.000 2.413 156 D HA 0.031 4.670 4.640 -0.001 0.000 0.237 156 D C 0.071 176.374 176.300 0.005 0.000 1.171 156 D CA -0.302 53.709 54.000 0.018 0.000 0.839 156 D CB 0.179 40.987 40.800 0.013 0.000 0.950 156 D HN 0.174 nan 8.370 nan 0.000 0.499 157 K N -0.736 119.673 120.400 0.015 0.000 3.230 157 K HA -0.118 4.201 4.320 -0.001 0.000 0.285 157 K C -0.302 176.276 176.600 -0.037 0.000 1.196 157 K CA 0.183 56.472 56.287 0.003 0.000 0.838 157 K CB -2.639 29.861 32.500 0.000 0.000 1.262 157 K HN 0.257 nan 8.250 nan 0.000 0.492 158 V N 2.120 121.990 119.914 -0.074 0.000 2.485 158 V HA -0.017 4.103 4.120 -0.001 0.000 0.287 158 V C 1.257 177.176 176.094 -0.291 0.000 1.022 158 V CA -0.222 61.921 62.300 -0.262 0.000 1.067 158 V CB 0.855 32.388 31.823 -0.484 0.000 0.967 158 V HN 0.259 nan 8.190 nan 0.000 0.479 159 N N 5.494 124.054 118.700 -0.233 0.000 2.892 159 N HA 0.080 4.820 4.740 -0.001 0.000 0.300 159 N C -0.609 174.894 175.510 -0.012 0.000 1.211 159 N CA 0.085 53.098 53.050 -0.063 0.000 1.158 159 N CB -0.497 37.999 38.487 0.015 0.000 1.455 159 N HN 0.398 nan 8.380 nan 0.000 0.524 160 F N 1.374 121.396 119.950 0.120 0.000 2.418 160 F HA 0.253 4.779 4.527 -0.001 0.000 0.341 160 F C 1.179 177.122 175.800 0.237 0.000 1.120 160 F CA -0.001 58.093 58.000 0.157 0.000 1.232 160 F CB 0.713 39.760 39.000 0.078 0.000 1.175 160 F HN 0.285 nan 8.300 nan 0.000 0.569 161 H N 2.584 121.897 119.070 0.406 0.000 2.609 161 H HA 0.222 4.777 4.556 -0.001 0.000 0.344 161 H C -1.359 174.196 175.328 0.379 0.000 1.040 161 H CA -0.711 55.533 56.048 0.326 0.000 1.216 161 H CB 1.861 31.799 29.762 0.294 0.000 1.529 161 H HN 0.351 nan 8.280 nan 0.000 0.519 162 F N 5.042 125.081 119.950 0.148 0.000 2.313 162 F HA 0.364 4.891 4.527 -0.001 0.000 0.369 162 F C -0.546 175.291 175.800 0.061 0.000 1.109 162 F CA -1.004 57.047 58.000 0.086 0.000 1.132 162 F CB -0.028 38.987 39.000 0.026 0.000 1.291 162 F HN 0.357 nan 8.300 nan 0.000 0.496 163 I N 6.936 127.418 120.570 -0.147 0.000 2.339 163 I HA 0.243 4.412 4.170 -0.001 0.000 0.290 163 I C -0.782 175.044 176.117 -0.484 0.000 0.994 163 I CA -1.042 60.085 61.300 -0.288 0.000 1.191 163 I CB 1.546 39.349 38.000 -0.328 0.000 1.343 163 I HN 0.340 nan 8.210 nan 0.000 0.458 164 L N 7.577 128.523 121.223 -0.461 0.000 2.307 164 L HA 0.584 4.923 4.340 -0.001 0.000 0.282 164 L C -1.402 175.173 176.870 -0.493 0.000 1.051 164 L CA 0.344 54.971 54.840 -0.354 0.000 0.804 164 L CB 0.656 42.621 42.059 -0.157 0.000 1.197 164 L HN 0.278 nan 8.230 nan 0.000 0.431 165 F N 4.951 124.875 119.950 -0.043 0.000 2.507 165 F HA 0.621 5.147 4.527 -0.001 0.000 0.325 165 F C -0.083 175.731 175.800 0.024 0.000 1.116 165 F CA -0.518 57.477 58.000 -0.009 0.000 0.930 165 F CB 1.696 40.660 39.000 -0.059 0.000 1.146 165 F HN 0.726 nan 8.300 nan 0.000 0.447 166 N N 0.500 119.338 118.700 0.230 0.000 3.127 166 N HA 0.230 4.969 4.740 -0.001 0.000 0.239 166 N C -2.122 173.509 175.510 0.202 0.000 1.407 166 N CA -0.948 52.202 53.050 0.167 0.000 0.891 166 N CB 0.677 39.223 38.487 0.098 0.000 1.447 166 N HN 0.277 nan 8.380 nan 0.000 0.507 167 N N -0.831 117.960 118.700 0.151 0.000 2.488 167 N HA 0.531 5.271 4.740 -0.001 0.000 0.274 167 N C -1.112 174.504 175.510 0.176 0.000 1.111 167 N CA -0.221 52.935 53.050 0.177 0.000 0.974 167 N CB 1.123 39.673 38.487 0.106 0.000 1.089 167 N HN 0.421 nan 8.380 nan 0.000 0.465 168 V N 1.870 121.952 119.914 0.280 0.000 2.524 168 V HA 0.224 4.343 4.120 -0.001 0.000 0.297 168 V C -0.108 176.144 176.094 0.264 0.000 1.035 168 V CA -0.782 61.621 62.300 0.171 0.000 0.867 168 V CB 1.532 33.338 31.823 -0.029 0.000 1.004 168 V HN 0.799 nan 8.190 nan 0.000 0.426 169 D N 4.157 124.661 120.400 0.172 0.000 2.800 169 D HA -0.141 4.498 4.640 -0.001 0.000 0.232 169 D C 1.150 177.600 176.300 0.249 0.000 1.137 169 D CA 2.058 56.175 54.000 0.195 0.000 0.718 169 D CB -1.065 39.859 40.800 0.206 0.000 1.084 169 D HN 1.787 nan 8.370 nan 0.000 0.432 170 G N -0.042 108.842 108.800 0.139 0.000 2.179 170 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.257 170 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.257 170 G C 0.099 174.881 174.900 -0.196 0.000 1.010 170 G CA 0.657 45.751 45.100 -0.010 0.000 0.736 170 G HN 0.731 nan 8.290 nan 0.000 0.513 171 H N -1.750 117.392 119.070 0.120 0.000 2.895 171 H HA 0.490 5.046 4.556 0.000 0.000 0.373 171 H C -0.588 174.767 175.328 0.046 0.000 1.174 171 H CA -0.941 55.124 56.048 0.027 0.000 1.144 171 H CB 2.019 31.734 29.762 -0.079 0.000 1.793 171 H HN 0.179 nan 8.280 nan 0.000 0.551 172 L N 2.844 124.108 121.223 0.069 0.000 2.281 172 L HA 0.253 4.592 4.340 -0.001 0.000 0.285 172 L C -1.363 175.535 176.870 0.047 0.000 1.074 172 L CA -0.042 54.869 54.840 0.118 0.000 0.817 172 L CB -0.282 41.842 42.059 0.107 0.000 1.168 172 L HN 0.384 nan 8.230 nan 0.000 0.434 173 Y N 3.194 123.621 120.300 0.213 0.000 2.429 173 Y HA 0.426 4.976 4.550 -0.001 0.000 0.342 173 Y C -0.021 175.960 175.900 0.135 0.000 1.004 173 Y CA -0.577 57.626 58.100 0.170 0.000 1.075 173 Y CB 1.659 40.158 38.460 0.065 0.000 1.214 173 Y HN 0.555 nan 8.280 nan 0.000 0.455 174 E N 3.938 124.287 120.200 0.248 0.000 2.092 174 E HA 0.410 4.759 4.350 -0.001 0.000 0.271 174 E C -1.937 174.601 176.600 -0.102 0.000 0.919 174 E CA -0.692 55.645 56.400 -0.104 0.000 0.760 174 E CB 0.628 30.379 29.700 0.084 0.000 1.106 174 E HN 0.549 nan 8.360 nan 0.000 0.408 175 L N 4.457 125.569 121.223 -0.186 0.000 2.287 175 L HA 0.381 4.721 4.340 -0.001 0.000 0.287 175 L C -0.478 176.365 176.870 -0.045 0.000 1.022 175 L CA -0.383 54.402 54.840 -0.091 0.000 0.814 175 L CB 1.551 43.509 42.059 -0.170 0.000 1.217 175 L HN 0.454 nan 8.230 nan 0.000 0.420 176 D N 1.605 122.092 120.400 0.146 0.000 2.602 176 D HA 0.324 4.963 4.640 -0.001 0.000 0.245 176 D C 1.001 177.473 176.300 0.286 0.000 1.325 176 D CA -0.414 53.694 54.000 0.179 0.000 0.952 176 D CB 1.984 42.898 40.800 0.189 0.000 1.317 176 D HN 0.532 nan 8.370 nan 0.000 0.577 177 G N 2.899 111.798 108.800 0.165 0.000 2.586 177 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.215 177 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.215 177 G C 1.272 176.193 174.900 0.036 0.000 1.128 177 G CA 0.311 45.415 45.100 0.006 0.000 0.774 177 G HN 0.372 nan 8.290 nan 0.000 0.543 178 R N -0.809 119.747 120.500 0.093 0.000 2.200 178 R HA 0.202 4.541 4.340 -0.001 0.000 0.208 178 R C 0.734 177.129 176.300 0.158 0.000 1.033 178 R CA 0.244 56.399 56.100 0.092 0.000 1.000 178 R CB -0.164 30.178 30.300 0.070 0.000 0.906 178 R HN 0.311 nan 8.270 nan 0.000 0.462 179 M N 0.762 120.490 119.600 0.215 0.000 2.291 179 M HA 0.234 4.713 4.480 -0.001 0.000 0.324 179 M C -1.586 174.783 176.300 0.115 0.000 1.148 179 M CA -2.957 52.446 55.300 0.172 0.000 1.104 179 M CB 0.280 32.988 32.600 0.180 0.000 1.483 179 M HN -0.293 nan 8.290 nan 0.000 0.467 180 P HA 0.036 nan 4.420 nan 0.000 0.221 180 P C -0.688 176.081 177.300 -0.886 0.000 1.150 180 P CA 1.266 64.068 63.100 -0.496 0.000 0.800 180 P CB 0.254 31.553 31.700 -0.667 0.000 0.787 181 F N -3.000 116.864 119.950 -0.143 0.000 2.662 181 F HA 0.461 4.987 4.527 -0.001 0.000 0.312 181 F C -2.526 172.856 175.800 -0.696 0.000 1.113 181 F CA -2.911 54.802 58.000 -0.478 0.000 0.951 181 F CB 0.510 39.362 39.000 -0.246 0.000 1.344 181 F HN -0.454 nan 8.300 nan 0.000 0.462 182 P HA 0.275 nan 4.420 nan 0.000 0.272 182 P C -1.158 176.100 177.300 -0.069 0.000 1.230 182 P CA -0.313 62.569 63.100 -0.364 0.000 0.788 182 P CB 0.919 32.445 31.700 -0.290 0.000 0.949 183 V N 2.478 122.397 119.914 0.008 0.000 2.448 183 V HA 0.300 4.419 4.120 -0.001 0.000 0.295 183 V C 0.081 176.078 176.094 -0.162 0.000 1.025 183 V CA -0.621 61.634 62.300 -0.075 0.000 0.859 183 V CB 1.391 33.159 31.823 -0.092 0.000 0.988 183 V HN 0.503 nan 8.190 nan 0.000 0.431 184 N N 3.268 121.780 118.700 -0.313 0.000 2.414 184 N HA 0.220 4.959 4.740 -0.001 0.000 0.256 184 N C 0.135 175.383 175.510 -0.436 0.000 1.029 184 N CA -0.166 52.574 53.050 -0.517 0.000 0.948 184 N CB 0.496 38.693 38.487 -0.483 0.000 1.102 184 N HN 0.662 nan 8.380 nan 0.000 0.496 185 H N 2.803 121.758 119.070 -0.191 0.000 2.524 185 H HA 0.250 4.805 4.556 -0.001 0.000 0.297 185 H C 1.084 176.387 175.328 -0.042 0.000 1.115 185 H CA 0.220 56.230 56.048 -0.064 0.000 1.027 185 H CB -0.074 29.693 29.762 0.007 0.000 1.591 185 H HN 0.828 nan 8.280 nan 0.000 0.543 186 G N 0.886 109.711 108.800 0.042 0.000 2.750 186 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.228 186 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.228 186 G C -0.037 174.947 174.900 0.141 0.000 1.367 186 G CA -0.462 44.721 45.100 0.138 0.000 0.871 186 G HN 0.584 nan 8.290 nan 0.000 0.560 187 A N -0.484 122.320 122.820 -0.028 0.000 2.483 187 A HA 0.757 5.077 4.320 -0.001 0.000 0.238 187 A C 0.887 178.386 177.584 -0.143 0.000 1.070 187 A CA 1.632 53.492 52.037 -0.295 0.000 0.770 187 A CB 0.774 19.625 19.000 -0.249 0.000 1.008 187 A HN 2.477 nan 8.150 nan 0.000 0.497 188 S N -0.010 115.599 115.700 -0.152 0.000 2.567 188 S HA 0.606 5.076 4.470 -0.001 0.000 0.270 188 S C -0.656 173.913 174.600 -0.051 0.000 1.152 188 S CA -0.408 57.753 58.200 -0.065 0.000 0.835 188 S CB 1.151 64.339 63.200 -0.019 0.000 1.115 188 S HN 0.996 nan 8.310 nan 0.000 0.459 189 S N 1.828 117.512 115.700 -0.026 0.000 2.578 189 S HA 0.338 4.807 4.470 -0.001 0.000 0.283 189 S C -0.088 174.517 174.600 0.008 0.000 1.195 189 S CA -0.683 57.510 58.200 -0.012 0.000 1.050 189 S CB 1.281 64.475 63.200 -0.010 0.000 1.012 189 S HN 0.735 nan 8.310 nan 0.000 0.511 190 E N 1.253 121.464 120.200 0.018 0.000 2.335 190 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 190 E C 0.089 176.711 176.600 0.038 0.000 1.150 190 E CA 0.246 56.666 56.400 0.033 0.000 1.001 190 E CB -0.275 29.447 29.700 0.036 0.000 1.127 190 E HN 0.676 nan 8.360 nan 0.000 0.462 191 D N -3.523 116.894 120.400 0.027 0.000 2.186 191 D HA -0.094 4.546 4.640 -0.001 0.000 0.316 191 D C 1.147 177.458 176.300 0.018 0.000 1.071 191 D CA 0.235 54.252 54.000 0.028 0.000 0.869 191 D CB -0.404 40.408 40.800 0.021 0.000 1.623 191 D HN 0.050 nan 8.370 nan 0.000 0.531 192 T N -0.992 113.567 114.554 0.008 0.000 3.163 192 T HA 0.250 4.599 4.350 -0.001 0.000 0.252 192 T C 1.618 176.315 174.700 -0.005 0.000 1.056 192 T CA -0.352 61.747 62.100 -0.002 0.000 0.947 192 T CB -0.192 68.669 68.868 -0.011 0.000 1.016 192 T HN 0.171 nan 8.240 nan 0.000 0.554 193 L N 0.318 121.547 121.223 0.010 0.000 1.990 193 L HA -0.067 4.273 4.340 -0.001 0.000 0.213 193 L C 2.291 179.159 176.870 -0.004 0.000 1.072 193 L CA 1.552 56.401 54.840 0.015 0.000 0.755 193 L CB -0.451 41.632 42.059 0.040 0.000 0.889 193 L HN 0.300 nan 8.230 nan 0.000 0.432 194 L N 0.313 121.539 121.223 0.004 0.000 2.012 194 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 194 L C 2.621 179.464 176.870 -0.044 0.000 1.073 194 L CA 2.227 57.062 54.840 -0.008 0.000 0.748 194 L CB -0.700 41.366 42.059 0.012 0.000 0.891 194 L HN 0.329 nan 8.230 nan 0.000 0.431 195 K N -0.878 119.500 120.400 -0.038 0.000 2.002 195 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 195 K C 1.757 178.306 176.600 -0.084 0.000 1.048 195 K CA 1.852 58.108 56.287 -0.052 0.000 0.930 195 K CB -0.197 32.282 32.500 -0.035 0.000 0.714 195 K HN 0.282 nan 8.250 nan 0.000 0.438 196 D N 0.538 120.891 120.400 -0.078 0.000 2.123 196 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 196 D C 1.807 177.995 176.300 -0.188 0.000 0.992 196 D CA 1.478 55.418 54.000 -0.101 0.000 0.833 196 D CB -0.311 40.451 40.800 -0.063 0.000 0.954 196 D HN 0.404 nan 8.370 nan 0.000 0.455 197 A N 1.073 123.766 122.820 -0.212 0.000 1.855 197 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 197 A C 2.338 179.610 177.584 -0.521 0.000 1.191 197 A CA 2.316 54.096 52.037 -0.429 0.000 0.613 197 A CB -0.944 17.892 19.000 -0.273 0.000 0.829 197 A HN 0.224 nan 8.150 nan 0.000 0.442 198 A N -0.189 122.454 122.820 -0.295 0.000 1.948 198 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 198 A C 2.124 179.567 177.584 -0.234 0.000 1.177 198 A CA 2.268 54.165 52.037 -0.233 0.000 0.636 198 A CB -0.506 18.422 19.000 -0.121 0.000 0.815 198 A HN 0.596 nan 8.150 nan 0.000 0.449 199 K N -0.384 119.889 120.400 -0.211 0.000 2.057 199 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 199 K C 1.699 178.177 176.600 -0.202 0.000 1.049 199 K CA 1.610 57.797 56.287 -0.168 0.000 0.931 199 K CB -0.220 32.205 32.500 -0.126 0.000 0.714 199 K HN 0.262 nan 8.250 nan 0.000 0.440 200 V N 0.607 120.332 119.914 -0.315 0.000 2.515 200 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 200 V C 2.410 178.345 176.094 -0.266 0.000 1.058 200 V CA 1.459 63.568 62.300 -0.318 0.000 1.064 200 V CB -0.504 30.992 31.823 -0.544 0.000 0.675 200 V HN 0.495 nan 8.190 nan 0.000 0.461 201 C N -0.138 118.908 119.300 -0.423 0.000 2.425 201 C HA -0.132 4.327 4.460 -0.001 0.000 0.277 201 C C 2.947 177.833 174.990 -0.173 0.000 1.280 201 C CA 0.937 59.780 59.018 -0.291 0.000 1.744 201 C CB -1.077 26.473 27.740 -0.315 0.000 1.989 201 C HN 0.508 nan 8.230 nan 0.000 0.491 202 R N 0.899 121.299 120.500 -0.167 0.000 2.073 202 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 202 R C 2.141 178.373 176.300 -0.112 0.000 1.134 202 R CA 1.510 57.529 56.100 -0.136 0.000 0.952 202 R CB -0.311 29.924 30.300 -0.109 0.000 0.850 202 R HN 0.641 nan 8.270 nan 0.000 0.433 203 E N -0.344 119.804 120.200 -0.086 0.000 2.085 203 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 203 E C 1.707 178.264 176.600 -0.072 0.000 0.994 203 E CA 1.317 57.677 56.400 -0.066 0.000 0.801 203 E CB -0.221 29.454 29.700 -0.041 0.000 0.743 203 E HN 0.256 nan 8.360 nan 0.000 0.453 204 F N 1.786 121.618 119.950 -0.197 0.000 2.031 204 F HA -0.268 4.258 4.527 -0.001 0.000 0.295 204 F C 2.860 178.410 175.800 -0.417 0.000 1.133 204 F CA 2.189 60.044 58.000 -0.241 0.000 1.188 204 F CB -0.543 38.328 39.000 -0.215 0.000 0.974 204 F HN 0.035 nan 8.300 nan 0.000 0.473 205 T N -1.670 112.728 114.554 -0.261 0.000 2.652 205 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 205 T C 1.089 175.625 174.700 -0.273 0.000 1.039 205 T CA 1.501 63.257 62.100 -0.574 0.000 1.153 205 T CB -0.922 67.614 68.868 -0.553 0.000 0.863 205 T HN 0.383 nan 8.240 nan 0.000 0.428 206 E N 1.322 121.408 120.200 -0.189 0.000 2.773 206 E HA 0.207 4.557 4.350 -0.001 0.000 0.302 206 E C 1.365 177.905 176.600 -0.101 0.000 1.574 206 E CA -0.296 56.035 56.400 -0.114 0.000 1.775 206 E CB 0.125 29.770 29.700 -0.092 0.000 1.413 206 E HN 0.302 nan 8.360 nan 0.000 0.471 207 R N 0.785 121.215 120.500 -0.116 0.000 2.646 207 R HA 0.028 4.367 4.340 -0.001 0.000 0.226 207 R C -0.022 176.240 176.300 -0.063 0.000 0.928 207 R CA 0.311 56.348 56.100 -0.105 0.000 1.010 207 R CB 0.868 31.050 30.300 -0.197 0.000 1.516 207 R HN 0.176 nan 8.270 nan 0.000 0.621 208 E N 2.542 122.698 120.200 -0.073 0.000 3.170 208 E HA 0.040 4.389 4.350 -0.001 0.000 0.212 208 E C -0.315 176.306 176.600 0.035 0.000 1.143 208 E CA -0.160 56.201 56.400 -0.065 0.000 1.139 208 E CB 0.500 30.091 29.700 -0.181 0.000 1.346 208 E HN 0.225 nan 8.360 nan 0.000 0.432 209 Q N 1.007 120.819 119.800 0.020 0.000 2.294 209 Q HA 0.077 4.417 4.340 -0.001 0.000 0.207 209 Q C 0.644 176.668 176.000 0.041 0.000 0.887 209 Q CA 0.469 56.287 55.803 0.026 0.000 0.987 209 Q CB 0.232 28.976 28.738 0.010 0.000 1.101 209 Q HN 0.400 nan 8.270 nan 0.000 0.447 210 G N -0.159 108.671 108.800 0.049 0.000 3.079 210 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.233 210 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.233 210 G C -0.240 174.698 174.900 0.064 0.000 1.062 210 G CA -0.340 44.788 45.100 0.048 0.000 0.809 210 G HN 0.254 nan 8.290 nan 0.000 0.535 211 E N 1.012 121.266 120.200 0.091 0.000 2.289 211 E HA 0.372 4.721 4.350 -0.001 0.000 0.278 211 E C 1.142 177.891 176.600 0.247 0.000 1.032 211 E CA -0.236 56.230 56.400 0.109 0.000 0.854 211 E CB 1.694 31.414 29.700 0.032 0.000 1.046 211 E HN 0.108 nan 8.360 nan 0.000 0.409 212 V N 1.722 121.792 119.914 0.261 0.000 3.612 212 V HA 0.329 4.448 4.120 -0.001 0.000 0.268 212 V C 0.465 176.774 176.094 0.358 0.000 1.365 212 V CA -0.183 62.332 62.300 0.358 0.000 1.044 212 V CB -0.023 31.913 31.823 0.190 0.000 0.820 212 V HN 0.380 nan 8.190 nan 0.000 0.444 213 R N 2.622 123.299 120.500 0.294 0.000 2.429 213 R HA 0.615 4.954 4.340 -0.001 0.000 0.302 213 R C -0.840 175.754 176.300 0.489 0.000 1.268 213 R CA 0.050 56.325 56.100 0.292 0.000 1.090 213 R CB -0.165 30.283 30.300 0.246 0.000 1.102 213 R HN 0.693 nan 8.270 nan 0.000 0.522 214 F N -1.229 118.866 119.950 0.241 0.000 2.703 214 F HA 0.626 5.152 4.527 -0.002 0.000 0.308 214 F C -1.103 174.803 175.800 0.177 0.000 1.126 214 F CA -0.987 57.187 58.000 0.289 0.000 0.959 214 F CB 1.315 40.583 39.000 0.447 0.000 1.297 214 F HN 0.302 nan 8.300 nan 0.000 0.441 215 S N 1.679 117.517 115.700 0.230 0.000 2.615 215 S HA 0.994 5.463 4.470 -0.001 0.000 0.269 215 S C -1.488 173.249 174.600 0.227 0.000 1.161 215 S CA -0.363 57.886 58.200 0.082 0.000 0.817 215 S CB 1.425 64.601 63.200 -0.040 0.000 1.131 215 S HN 2.144 nan 8.310 nan 0.000 0.467 216 A N 0.251 123.174 122.820 0.171 0.000 2.549 216 A HA 0.906 5.225 4.320 -0.001 0.000 0.297 216 A C -0.611 177.072 177.584 0.165 0.000 1.061 216 A CA -0.370 51.783 52.037 0.195 0.000 0.690 216 A CB 1.382 20.491 19.000 0.183 0.000 1.287 216 A HN 2.221 nan 8.150 nan 0.000 0.402 217 V N -2.078 117.956 119.914 0.201 0.000 3.114 217 V HA 1.028 5.147 4.120 -0.001 0.000 0.308 217 V C -0.142 176.112 176.094 0.266 0.000 1.168 217 V CA -0.320 62.115 62.300 0.224 0.000 1.015 217 V CB 1.216 33.184 31.823 0.241 0.000 1.050 217 V HN 2.294 nan 8.190 nan 0.000 0.433 218 A N 2.202 125.193 122.820 0.285 0.000 2.430 218 A HA 0.949 5.268 4.320 -0.001 0.000 0.300 218 A C -1.411 176.304 177.584 0.219 0.000 1.124 218 A CA -0.786 51.393 52.037 0.237 0.000 0.766 218 A CB 1.822 20.911 19.000 0.148 0.000 1.328 218 A HN 1.522 nan 8.150 nan 0.000 0.424 219 L N 1.694 122.962 121.223 0.075 0.000 2.298 219 L HA 0.711 5.051 4.340 -0.001 0.000 0.284 219 L C -0.494 176.477 176.870 0.167 0.000 1.013 219 L CA -0.303 54.464 54.840 -0.121 0.000 0.824 219 L CB 0.383 42.221 42.059 -0.368 0.000 1.221 219 L HN 1.012 nan 8.230 nan 0.000 0.418 220 C N 1.296 120.745 119.300 0.249 0.000 3.239 220 C HA 0.515 4.974 4.460 -0.001 0.000 0.317 220 C C -0.320 174.635 174.990 -0.059 0.000 1.310 220 C CA -1.623 57.572 59.018 0.294 0.000 1.371 220 C CB 1.432 29.240 27.740 0.113 0.000 1.714 220 C HN 0.772 nan 8.230 nan 0.000 0.473 221 K N 1.523 121.540 120.400 -0.639 0.000 2.419 221 K HA 0.397 4.716 4.320 -0.001 0.000 0.282 221 K C 0.658 177.046 176.600 -0.353 0.000 1.056 221 K CA 0.444 56.256 56.287 -0.792 0.000 1.035 221 K CB 0.617 32.535 32.500 -0.970 0.000 0.921 221 K HN 0.916 nan 8.250 nan 0.000 0.472 222 A N 3.058 125.726 122.820 -0.253 0.000 2.540 222 A HA 0.289 4.608 4.320 -0.001 0.000 0.264 222 A C 0.102 177.604 177.584 -0.136 0.000 1.080 222 A CA 0.612 52.565 52.037 -0.140 0.000 0.776 222 A CB -0.223 18.718 19.000 -0.098 0.000 1.011 222 A HN 0.786 nan 8.150 nan 0.000 0.514 223 A N 0.000 122.759 122.820 -0.102 0.000 2.254 223 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 223 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 223 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486