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 3il3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSRILSTGS YLPSHIRTNA DLEKMVDTSD EWIVTRSGIR ERRIAAEDET DATA SEQUENCE VATMGFEAAK NAIEAAQINP QDIELIIVAT TSHSHAYPSA ACQVQGLLNI DATA SEQUENCE DDAISFDLAA AXTGFVYALS VADQFIRAGK VKKALVIGSD LNSRKLDETD DATA SEQUENCE RSTVVLFGDG AGAVILEASE QEGIISTHLH ASADKNNALV LAQPERGIEK DATA SEQUENCE SGYIEMQGNE TFKLAVRELS NVVEETLLAN NLDKKDLDWL VPHQANLRII DATA SEQUENCE TATAKKLEMD MSQVVVTLDK YANNSAATVP VALDEAIRDG RIQRGQLLLL DATA SEQUENCE EAFGGGWTWG SALVRF 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 N N -0.377 118.331 118.700 0.013 0.000 2.240 2 N HA 0.685 5.425 4.740 0.000 0.000 0.302 2 N C -1.688 173.837 175.510 0.024 0.000 1.106 2 N CA -0.742 52.318 53.050 0.017 0.000 0.778 2 N CB 2.183 40.681 38.487 0.018 0.000 1.431 2 N HN 0.580 nan 8.380 nan 0.000 0.479 3 S N 0.748 116.466 115.700 0.029 0.000 2.465 3 S HA 0.424 4.894 4.470 0.000 0.000 0.279 3 S C 0.293 174.920 174.600 0.044 0.000 1.201 3 S CA -0.682 57.539 58.200 0.036 0.000 1.053 3 S CB 0.377 63.599 63.200 0.036 0.000 0.953 3 S HN 0.540 nan 8.310 nan 0.000 0.488 4 R N 2.574 123.101 120.500 0.045 0.000 2.686 4 R HA 0.527 4.867 4.340 0.000 0.000 0.286 4 R C -1.027 175.318 176.300 0.074 0.000 0.969 4 R CA -0.766 55.368 56.100 0.056 0.000 0.898 4 R CB 0.599 30.915 30.300 0.027 0.000 1.183 4 R HN 0.510 nan 8.270 nan 0.000 0.456 5 I N 5.406 126.053 120.570 0.128 0.000 2.664 5 I HA -0.098 4.072 4.170 0.000 0.000 0.284 5 I C 1.198 177.390 176.117 0.125 0.000 1.154 5 I CA 0.238 61.642 61.300 0.174 0.000 1.402 5 I CB 0.707 38.903 38.000 0.328 0.000 1.395 5 I HN 0.759 nan 8.210 nan 0.000 0.545 6 L N 5.431 126.708 121.223 0.091 0.000 2.168 6 L HA 0.096 4.436 4.340 0.000 0.000 0.203 6 L C 0.902 177.817 176.870 0.075 0.000 1.078 6 L CA 0.848 55.720 54.840 0.053 0.000 0.780 6 L CB 0.443 42.524 42.059 0.036 0.000 0.939 6 L HN 0.687 nan 8.230 nan 0.000 0.451 7 S N -1.745 114.013 115.700 0.097 0.000 2.567 7 S HA 0.518 4.988 4.470 0.000 0.000 0.270 7 S C -0.767 173.881 174.600 0.079 0.000 1.152 7 S CA -0.103 58.150 58.200 0.088 0.000 0.835 7 S CB 1.550 64.778 63.200 0.047 0.000 1.115 7 S HN 0.349 nan 8.310 nan 0.000 0.459 8 T N -0.181 114.405 114.554 0.053 0.000 2.883 8 T HA 0.931 5.281 4.350 0.000 0.000 0.296 8 T C -0.022 174.670 174.700 -0.013 0.000 1.117 8 T CA -0.306 61.802 62.100 0.014 0.000 1.006 8 T CB 1.301 70.159 68.868 -0.017 0.000 1.191 8 T HN 1.414 nan 8.240 nan 0.000 0.508 9 G N -0.060 108.717 108.800 -0.037 0.000 2.646 9 G HA2 0.698 4.658 3.960 0.000 0.000 0.291 9 G HA3 0.698 4.658 3.960 0.000 0.000 0.291 9 G C -1.114 173.752 174.900 -0.057 0.000 1.445 9 G CA -0.329 44.745 45.100 -0.043 0.000 0.814 9 G HN 1.655 nan 8.290 nan 0.000 0.495 10 S N -1.048 114.627 115.700 -0.041 0.000 2.567 10 S HA 0.773 5.243 4.470 0.000 0.000 0.270 10 S C -1.759 172.856 174.600 0.024 0.000 1.152 10 S CA -0.865 57.312 58.200 -0.039 0.000 0.835 10 S CB 1.962 65.115 63.200 -0.079 0.000 1.115 10 S HN 1.896 nan 8.310 nan 0.000 0.459 11 Y N 1.595 121.814 120.300 -0.135 0.000 2.513 11 Y HA 0.698 5.248 4.550 0.000 0.000 0.340 11 Y C -2.327 173.472 175.900 -0.169 0.000 1.055 11 Y CA -1.071 56.950 58.100 -0.133 0.000 1.020 11 Y CB 1.292 39.686 38.460 -0.109 0.000 1.301 11 Y HN 0.839 nan 8.280 nan 0.000 0.453 12 L N 6.857 127.470 121.223 -1.016 0.000 2.386 12 L HA 0.556 4.896 4.340 0.000 0.000 0.271 12 L C -2.510 173.777 176.870 -0.972 0.000 0.993 12 L CA -2.255 52.091 54.840 -0.823 0.000 0.819 12 L CB 1.456 43.081 42.059 -0.723 0.000 1.294 12 L HN 0.587 nan 8.230 nan 0.000 0.414 13 P HA 0.077 nan 4.420 nan 0.000 0.268 13 P C 0.654 177.869 177.300 -0.143 0.000 1.208 13 P CA -0.000 63.013 63.100 -0.144 0.000 0.777 13 P CB 0.647 32.372 31.700 0.042 0.000 0.875 14 S N 0.462 116.141 115.700 -0.035 0.000 2.478 14 S HA -0.064 4.406 4.470 0.000 0.000 0.222 14 S C 0.752 175.369 174.600 0.028 0.000 1.008 14 S CA 0.224 58.409 58.200 -0.024 0.000 0.928 14 S CB -1.024 62.181 63.200 0.009 0.000 0.781 14 S HN 0.590 nan 8.310 nan 0.000 0.518 15 H N 1.294 120.363 119.070 -0.002 0.000 2.964 15 H HA 0.410 4.966 4.556 0.000 0.000 0.328 15 H C -0.399 174.937 175.328 0.014 0.000 1.030 15 H CA 0.193 56.248 56.048 0.012 0.000 1.445 15 H CB 0.181 29.957 29.762 0.022 0.000 1.449 15 H HN 0.282 nan 8.280 nan 0.000 0.581 16 I N 5.277 125.568 120.570 -0.465 0.000 2.460 16 I HA 0.305 4.475 4.170 0.000 0.000 0.298 16 I C -0.002 175.966 176.117 -0.248 0.000 0.989 16 I CA -0.821 60.335 61.300 -0.239 0.000 1.173 16 I CB 1.603 39.507 38.000 -0.159 0.000 1.338 16 I HN 0.564 nan 8.210 nan 0.000 0.456 17 R N 3.754 124.241 120.500 -0.021 0.000 2.393 17 R HA 0.462 4.802 4.340 0.000 0.000 0.315 17 R C -0.657 175.657 176.300 0.023 0.000 0.952 17 R CA -0.353 55.769 56.100 0.037 0.000 0.842 17 R CB 1.396 31.764 30.300 0.112 0.000 1.163 17 R HN 0.775 nan 8.270 nan 0.000 0.450 18 T N -0.097 114.465 114.554 0.013 0.000 2.943 18 T HA 0.243 4.593 4.350 0.000 0.000 0.284 18 T C 0.951 175.665 174.700 0.023 0.000 1.015 18 T CA -0.891 61.214 62.100 0.009 0.000 1.042 18 T CB 1.456 70.322 68.868 -0.004 0.000 1.055 18 T HN 0.640 nan 8.240 nan 0.000 0.500 19 N N 0.428 119.141 118.700 0.021 0.000 2.192 19 N HA -0.200 4.540 4.740 0.000 0.000 0.188 19 N C 2.121 177.649 175.510 0.030 0.000 1.013 19 N CA 1.021 54.090 53.050 0.032 0.000 0.863 19 N CB -0.239 38.265 38.487 0.029 0.000 0.990 19 N HN 0.777 nan 8.380 nan 0.000 0.430 20 A N 1.622 124.455 122.820 0.021 0.000 1.873 20 A HA -0.159 4.161 4.320 0.000 0.000 0.215 20 A C 1.715 179.312 177.584 0.022 0.000 1.186 20 A CA 1.478 53.526 52.037 0.019 0.000 0.616 20 A CB -0.295 18.712 19.000 0.011 0.000 0.823 20 A HN 0.117 nan 8.150 nan 0.000 0.442 21 D N 0.150 120.565 120.400 0.025 0.000 2.149 21 D HA -0.132 4.508 4.640 0.000 0.000 0.198 21 D C 1.853 178.175 176.300 0.036 0.000 0.990 21 D CA 0.947 54.968 54.000 0.034 0.000 0.839 21 D CB -0.329 40.499 40.800 0.047 0.000 0.948 21 D HN 0.448 nan 8.370 nan 0.000 0.460 22 L N 0.565 121.811 121.223 0.038 0.000 2.156 22 L HA -0.099 4.241 4.340 0.000 0.000 0.208 22 L C 2.159 179.047 176.870 0.029 0.000 1.095 22 L CA 0.888 55.751 54.840 0.039 0.000 0.770 22 L CB -0.269 41.819 42.059 0.048 0.000 0.914 22 L HN -0.000 nan 8.230 nan 0.000 0.439 23 E N 0.215 120.432 120.200 0.027 0.000 2.265 23 E HA -0.205 4.145 4.350 0.000 0.000 0.196 23 E C 1.587 178.194 176.600 0.012 0.000 0.996 23 E CA 0.841 57.252 56.400 0.018 0.000 0.832 23 E CB 0.112 29.823 29.700 0.019 0.000 0.756 23 E HN 0.447 nan 8.360 nan 0.000 0.491 24 K N -0.519 119.890 120.400 0.015 0.000 2.404 24 K HA 0.150 4.470 4.320 0.000 0.000 0.194 24 K C 1.471 178.077 176.600 0.011 0.000 1.023 24 K CA 0.241 56.535 56.287 0.012 0.000 1.094 24 K CB 0.387 32.897 32.500 0.016 0.000 0.841 24 K HN 0.130 nan 8.250 nan 0.000 0.523 25 M N 0.187 119.795 119.600 0.013 0.000 2.571 25 M HA 0.058 4.538 4.480 0.000 0.000 0.259 25 M C 0.288 176.588 176.300 0.001 0.000 1.205 25 M CA 0.159 55.464 55.300 0.009 0.000 1.138 25 M CB 1.048 33.657 32.600 0.015 0.000 1.329 25 M HN -0.116 nan 8.290 nan 0.000 0.503 26 V N -4.153 115.762 119.914 0.001 0.000 3.216 26 V HA 0.433 4.553 4.120 0.000 0.000 0.302 26 V C -1.224 174.860 176.094 -0.018 0.000 1.286 26 V CA -1.234 61.061 62.300 -0.009 0.000 1.048 26 V CB 1.743 33.563 31.823 -0.005 0.000 1.081 26 V HN -0.032 nan 8.190 nan 0.000 0.442 27 D N 2.025 122.404 120.400 -0.035 0.000 2.541 27 D HA 0.391 5.031 4.640 0.000 0.000 0.231 27 D C -0.050 176.202 176.300 -0.080 0.000 1.163 27 D CA 0.962 54.930 54.000 -0.054 0.000 1.077 27 D CB -0.154 40.606 40.800 -0.067 0.000 1.110 27 D HN 0.957 nan 8.370 nan 0.000 0.499 28 T N -0.046 114.479 114.554 -0.049 0.000 2.812 28 T HA 0.611 4.961 4.350 0.000 0.000 0.294 28 T C -1.154 173.550 174.700 0.006 0.000 1.159 28 T CA -0.590 61.483 62.100 -0.044 0.000 1.008 28 T CB 1.321 70.199 68.868 0.016 0.000 1.289 28 T HN 0.185 nan 8.240 nan 0.000 0.514 29 S N 0.609 116.347 115.700 0.064 0.000 2.570 29 S HA 0.407 4.877 4.470 0.000 0.000 0.286 29 S C 0.641 175.316 174.600 0.124 0.000 1.099 29 S CA -0.205 58.047 58.200 0.087 0.000 0.913 29 S CB 1.675 64.932 63.200 0.094 0.000 1.085 29 S HN 0.864 nan 8.310 nan 0.000 0.480 30 D N 1.253 121.701 120.400 0.080 0.000 2.126 30 D HA -0.261 4.380 4.640 0.000 0.000 0.190 30 D C 1.607 177.952 176.300 0.075 0.000 1.001 30 D CA 2.180 56.219 54.000 0.064 0.000 0.841 30 D CB -0.106 40.716 40.800 0.036 0.000 0.949 30 D HN 0.785 nan 8.370 nan 0.000 0.446 31 E N -0.653 119.596 120.200 0.082 0.000 2.077 31 E HA -0.196 4.154 4.350 0.000 0.000 0.193 31 E C 1.996 178.644 176.600 0.081 0.000 0.989 31 E CA 0.953 57.391 56.400 0.064 0.000 0.800 31 E CB -0.397 29.344 29.700 0.068 0.000 0.746 31 E HN 0.609 nan 8.360 nan 0.000 0.452 32 W N 1.473 122.762 121.300 -0.018 0.000 2.358 32 W HA -0.190 4.470 4.660 0.000 0.000 0.303 32 W C 1.750 178.255 176.519 -0.023 0.000 1.208 32 W CA 1.103 58.436 57.345 -0.021 0.000 1.274 32 W CB -0.346 29.104 29.460 -0.018 0.000 1.138 32 W HN 0.078 nan 8.180 nan 0.000 0.515 33 I N 0.770 121.430 120.570 0.149 0.000 2.163 33 I HA -0.340 3.830 4.170 0.000 0.000 0.243 33 I C 2.288 178.354 176.117 -0.085 0.000 1.085 33 I CA 1.621 62.944 61.300 0.039 0.000 1.347 33 I CB -1.102 36.951 38.000 0.088 0.000 1.044 33 I HN -0.237 nan 8.210 nan 0.000 0.408 34 V N 0.429 120.306 119.914 -0.062 0.000 2.548 34 V HA -0.198 3.922 4.120 0.000 0.000 0.249 34 V C 2.396 178.417 176.094 -0.123 0.000 1.055 34 V CA 2.196 64.450 62.300 -0.076 0.000 1.065 34 V CB -0.844 30.951 31.823 -0.045 0.000 0.681 34 V HN 0.482 nan 8.190 nan 0.000 0.462 35 T N -0.546 113.904 114.554 -0.173 0.000 2.896 35 T HA -0.040 4.310 4.350 0.000 0.000 0.263 35 T C 2.042 176.573 174.700 -0.282 0.000 1.050 35 T CA 0.690 62.667 62.100 -0.205 0.000 1.140 35 T CB -0.111 68.627 68.868 -0.217 0.000 0.877 35 T HN 0.275 nan 8.240 nan 0.000 0.457 36 R N 1.321 121.573 120.500 -0.413 0.000 2.161 36 R HA 0.168 4.508 4.340 0.000 0.000 0.213 36 R C 2.549 178.693 176.300 -0.260 0.000 1.055 36 R CA 1.260 57.086 56.100 -0.457 0.000 0.996 36 R CB -0.309 29.536 30.300 -0.758 0.000 0.901 36 R HN 0.562 nan 8.270 nan 0.000 0.456 37 S N -2.436 113.151 115.700 -0.188 0.000 2.727 37 S HA 0.198 4.668 4.470 0.000 0.000 0.249 37 S C 1.319 175.868 174.600 -0.085 0.000 1.079 37 S CA 0.651 58.788 58.200 -0.106 0.000 0.912 37 S CB 0.982 64.129 63.200 -0.088 0.000 0.861 37 S HN 0.324 nan 8.310 nan 0.000 0.484 38 G N 1.366 110.111 108.800 -0.092 0.000 2.157 38 G HA2 -0.173 3.787 3.960 0.000 0.000 0.239 38 G HA3 -0.173 3.787 3.960 0.000 0.000 0.239 38 G C -0.067 174.792 174.900 -0.068 0.000 0.982 38 G CA 0.193 45.248 45.100 -0.076 0.000 0.650 38 G HN 0.596 nan 8.290 nan 0.000 0.527 39 I N 0.129 120.661 120.570 -0.063 0.000 2.353 39 I HA 0.437 4.607 4.170 0.000 0.000 0.293 39 I C 1.478 177.573 176.117 -0.036 0.000 0.992 39 I CA -0.739 60.530 61.300 -0.052 0.000 1.268 39 I CB 1.437 39.410 38.000 -0.045 0.000 1.387 39 I HN 0.047 nan 8.210 nan 0.000 0.478 40 R N 3.692 124.169 120.500 -0.038 0.000 2.221 40 R HA 0.175 4.515 4.340 0.000 0.000 0.195 40 R C -0.149 176.143 176.300 -0.014 0.000 0.956 40 R CA 0.260 56.344 56.100 -0.027 0.000 1.064 40 R CB 0.593 30.870 30.300 -0.039 0.000 1.049 40 R HN 0.748 nan 8.270 nan 0.000 0.534 41 E N 0.187 120.379 120.200 -0.012 0.000 2.429 41 E HA 0.392 4.742 4.350 0.000 0.000 0.280 41 E C -1.459 175.166 176.600 0.042 0.000 1.068 41 E CA -1.052 55.354 56.400 0.012 0.000 0.837 41 E CB 1.462 31.163 29.700 0.000 0.000 1.357 41 E HN -0.128 nan 8.360 nan 0.000 0.455 42 R N 0.109 120.652 120.500 0.071 0.000 2.888 42 R HA 0.621 4.961 4.340 0.000 0.000 0.264 42 R C -0.768 175.602 176.300 0.116 0.000 1.045 42 R CA -1.108 55.060 56.100 0.114 0.000 0.962 42 R CB 0.913 31.278 30.300 0.109 0.000 1.210 42 R HN 0.308 nan 8.270 nan 0.000 0.479 43 R N 1.065 121.635 120.500 0.116 0.000 2.407 43 R HA 0.471 4.811 4.340 0.000 0.000 0.303 43 R C -0.590 175.764 176.300 0.090 0.000 0.981 43 R CA -0.680 55.461 56.100 0.067 0.000 0.905 43 R CB 1.018 31.291 30.300 -0.046 0.000 1.099 43 R HN 0.526 nan 8.270 nan 0.000 0.459 44 I N 2.460 123.115 120.570 0.142 0.000 2.411 44 I HA 0.280 4.450 4.170 0.000 0.000 0.284 44 I C 0.776 176.962 176.117 0.114 0.000 1.012 44 I CA -1.175 60.214 61.300 0.149 0.000 1.119 44 I CB 0.890 39.023 38.000 0.222 0.000 1.261 44 I HN 0.573 nan 8.210 nan 0.000 0.448 45 A N 4.962 127.833 122.820 0.086 0.000 2.567 45 A HA 0.450 4.770 4.320 0.000 0.000 0.236 45 A C 0.718 178.335 177.584 0.055 0.000 1.088 45 A CA 0.378 52.469 52.037 0.089 0.000 0.776 45 A CB 0.184 19.240 19.000 0.093 0.000 1.033 45 A HN 0.893 nan 8.150 nan 0.000 0.513 46 A N -0.621 122.241 122.820 0.069 0.000 2.257 46 A HA 0.456 4.776 4.320 0.000 0.000 0.289 46 A C 1.112 178.710 177.584 0.025 0.000 1.095 46 A CA 0.330 52.388 52.037 0.035 0.000 0.836 46 A CB 0.143 19.178 19.000 0.059 0.000 1.111 46 A HN 1.000 nan 8.150 nan 0.000 0.497 47 E N -0.224 119.981 120.200 0.008 0.000 2.160 47 E HA -0.217 4.133 4.350 0.000 0.000 0.195 47 E C 0.569 177.181 176.600 0.020 0.000 0.991 47 E CA 1.572 57.977 56.400 0.008 0.000 0.810 47 E CB 0.025 29.725 29.700 0.000 0.000 0.742 47 E HN 0.773 nan 8.360 nan 0.000 0.466 48 D N -0.419 119.998 120.400 0.028 0.000 2.340 48 D HA 0.013 4.653 4.640 0.000 0.000 0.217 48 D C -0.180 176.143 176.300 0.038 0.000 1.081 48 D CA 0.027 54.044 54.000 0.029 0.000 0.842 48 D CB 0.103 40.919 40.800 0.026 0.000 0.934 48 D HN 0.144 nan 8.370 nan 0.000 0.511 49 E N 0.261 120.492 120.200 0.051 0.000 2.212 49 E HA 0.490 4.840 4.350 0.000 0.000 0.270 49 E C -0.093 176.551 176.600 0.073 0.000 0.956 49 E CA -0.691 55.748 56.400 0.064 0.000 0.825 49 E CB 1.927 31.683 29.700 0.094 0.000 1.167 49 E HN 0.212 nan 8.360 nan 0.000 0.400 50 T N -3.166 111.438 114.554 0.085 0.000 2.778 50 T HA 0.201 4.551 4.350 0.000 0.000 0.293 50 T C 0.932 175.711 174.700 0.133 0.000 1.144 50 T CA -0.396 61.775 62.100 0.119 0.000 1.010 50 T CB 0.740 69.695 68.868 0.146 0.000 1.325 50 T HN 0.287 nan 8.240 nan 0.000 0.515 51 V N -0.663 119.359 119.914 0.181 0.000 3.078 51 V HA 0.186 4.306 4.120 0.000 0.000 0.265 51 V C 2.480 178.601 176.094 0.044 0.000 1.122 51 V CA 1.760 64.129 62.300 0.114 0.000 1.141 51 V CB -1.782 30.107 31.823 0.109 0.000 0.735 51 V HN 1.042 nan 8.190 nan 0.000 0.498 52 A N 1.850 124.705 122.820 0.059 0.000 1.872 52 A HA -0.094 4.226 4.320 0.000 0.000 0.214 52 A C 2.549 180.163 177.584 0.050 0.000 1.187 52 A CA 2.410 54.445 52.037 -0.003 0.000 0.614 52 A CB -1.241 17.770 19.000 0.018 0.000 0.826 52 A HN 0.761 nan 8.150 nan 0.000 0.442 53 T N -1.560 113.029 114.554 0.057 0.000 2.674 53 T HA -0.194 4.156 4.350 0.000 0.000 0.265 53 T C 1.975 176.673 174.700 -0.004 0.000 1.039 53 T CA 1.881 64.024 62.100 0.072 0.000 1.150 53 T CB -0.578 68.304 68.868 0.024 0.000 0.864 53 T HN 0.341 nan 8.240 nan 0.000 0.427 54 M N 1.152 120.726 119.600 -0.044 0.000 2.115 54 M HA -0.001 4.479 4.480 0.000 0.000 0.258 54 M C 2.898 179.171 176.300 -0.046 0.000 1.071 54 M CA 2.225 57.480 55.300 -0.075 0.000 1.100 54 M CB -1.440 31.249 32.600 0.148 0.000 1.292 54 M HN 0.539 nan 8.290 nan 0.000 0.415 55 G N -0.549 108.262 108.800 0.018 0.000 2.479 55 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 55 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 55 G C 1.375 176.288 174.900 0.022 0.000 1.115 55 G CA 0.531 45.638 45.100 0.012 0.000 0.757 55 G HN 0.491 nan 8.290 nan 0.000 0.560 56 F N 1.253 121.136 119.950 -0.113 0.000 2.098 56 F HA -0.027 4.500 4.527 0.000 0.000 0.294 56 F C 2.672 178.395 175.800 -0.128 0.000 1.107 56 F CA 1.443 59.374 58.000 -0.114 0.000 1.234 56 F CB 0.124 39.052 39.000 -0.121 0.000 1.002 56 F HN 0.054 nan 8.300 nan 0.000 0.472 57 E N 1.254 121.110 120.200 -0.573 0.000 2.049 57 E HA -0.285 4.065 4.350 0.000 0.000 0.198 57 E C 2.394 178.791 176.600 -0.339 0.000 1.007 57 E CA 1.379 57.401 56.400 -0.631 0.000 0.809 57 E CB -1.151 28.093 29.700 -0.761 0.000 0.749 57 E HN 0.555 nan 8.360 nan 0.000 0.450 58 A N 1.422 124.142 122.820 -0.166 0.000 1.917 58 A HA -0.153 4.167 4.320 0.000 0.000 0.219 58 A C 2.404 179.928 177.584 -0.100 0.000 1.182 58 A CA 2.542 54.535 52.037 -0.072 0.000 0.633 58 A CB -0.579 18.405 19.000 -0.027 0.000 0.819 58 A HN 0.295 nan 8.150 nan 0.000 0.448 59 A N -0.936 121.812 122.820 -0.121 0.000 1.970 59 A HA -0.004 4.316 4.320 0.000 0.000 0.216 59 A C 2.053 179.564 177.584 -0.121 0.000 1.170 59 A CA 1.624 53.611 52.037 -0.083 0.000 0.645 59 A CB -0.351 18.631 19.000 -0.030 0.000 0.816 59 A HN 0.516 nan 8.150 nan 0.000 0.447 60 K N 0.054 120.300 120.400 -0.256 0.000 2.074 60 K HA -0.204 4.116 4.320 0.000 0.000 0.209 60 K C 1.747 178.255 176.600 -0.154 0.000 1.048 60 K CA 1.785 57.913 56.287 -0.266 0.000 0.926 60 K CB -0.143 32.043 32.500 -0.523 0.000 0.713 60 K HN 0.434 nan 8.250 nan 0.000 0.444 61 N N 0.378 118.994 118.700 -0.141 0.000 2.106 61 N HA -0.139 4.601 4.740 0.000 0.000 0.188 61 N C 1.658 177.139 175.510 -0.049 0.000 1.029 61 N CA 1.448 54.451 53.050 -0.079 0.000 0.848 61 N CB -0.474 37.977 38.487 -0.060 0.000 1.007 61 N HN 0.256 nan 8.380 nan 0.000 0.423 62 A N 1.017 123.810 122.820 -0.046 0.000 1.978 62 A HA -0.071 4.249 4.320 0.000 0.000 0.220 62 A C 2.264 179.840 177.584 -0.012 0.000 1.170 62 A CA 0.954 52.979 52.037 -0.020 0.000 0.636 62 A CB -0.543 18.450 19.000 -0.013 0.000 0.810 62 A HN 0.249 nan 8.150 nan 0.000 0.448 63 I N -1.201 119.354 120.570 -0.025 0.000 2.400 63 I HA -0.145 4.025 4.170 0.000 0.000 0.248 63 I C 2.316 178.424 176.117 -0.014 0.000 1.109 63 I CA 0.895 62.187 61.300 -0.014 0.000 1.425 63 I CB -0.534 37.459 38.000 -0.013 0.000 1.094 63 I HN 0.355 nan 8.210 nan 0.000 0.425 64 E N 1.252 121.436 120.200 -0.027 0.000 2.187 64 E HA -0.269 4.081 4.350 0.000 0.000 0.199 64 E C 2.158 178.752 176.600 -0.010 0.000 1.004 64 E CA 1.518 57.905 56.400 -0.021 0.000 0.813 64 E CB -0.064 29.616 29.700 -0.032 0.000 0.736 64 E HN 0.550 nan 8.360 nan 0.000 0.468 65 A N 1.227 124.043 122.820 -0.007 0.000 1.849 65 A HA 0.120 4.440 4.320 0.000 0.000 0.214 65 A C 2.402 179.990 177.584 0.008 0.000 1.269 65 A CA 1.073 53.112 52.037 0.003 0.000 0.605 65 A CB -0.905 18.102 19.000 0.010 0.000 0.937 65 A HN 0.267 nan 8.150 nan 0.000 0.461 66 A N -2.406 120.421 122.820 0.011 0.000 2.054 66 A HA -0.229 4.091 4.320 0.000 0.000 0.223 66 A C 1.500 179.088 177.584 0.006 0.000 1.169 66 A CA 2.735 54.779 52.037 0.012 0.000 0.655 66 A CB -0.489 18.520 19.000 0.014 0.000 0.812 66 A HN 0.946 nan 8.150 nan 0.000 0.462 67 Q N -2.641 117.161 119.800 0.004 0.000 2.282 67 Q HA -0.213 4.127 4.340 0.000 0.000 0.182 67 Q C 0.367 176.369 176.000 0.004 0.000 0.609 67 Q CA 1.414 57.218 55.803 0.002 0.000 1.397 67 Q CB -2.213 26.527 28.738 0.003 0.000 1.458 67 Q HN 1.040 nan 8.270 nan 0.000 0.852 68 I N -0.709 119.864 120.570 0.005 0.000 3.378 68 I HA 0.240 4.410 4.170 0.000 0.000 0.284 68 I C 0.590 176.711 176.117 0.007 0.000 1.157 68 I CA -0.075 61.228 61.300 0.006 0.000 1.193 68 I CB 0.370 38.374 38.000 0.008 0.000 1.461 68 I HN 0.340 nan 8.210 nan 0.000 0.674 69 N N 1.145 119.850 118.700 0.008 0.000 2.479 69 N HA 0.355 5.095 4.740 0.000 0.000 0.285 69 N C -2.049 173.468 175.510 0.012 0.000 1.075 69 N CA -1.558 51.498 53.050 0.010 0.000 0.967 69 N CB 1.202 39.694 38.487 0.009 0.000 1.137 69 N HN 0.414 nan 8.380 nan 0.000 0.472 70 P HA -0.239 nan 4.420 nan 0.000 0.217 70 P C 0.675 177.983 177.300 0.014 0.000 1.148 70 P CA 1.409 64.520 63.100 0.018 0.000 0.828 70 P CB 0.170 31.887 31.700 0.028 0.000 0.783 71 Q N -0.183 119.625 119.800 0.012 0.000 2.437 71 Q HA -0.120 4.220 4.340 0.000 0.000 0.210 71 Q C 1.378 177.384 176.000 0.010 0.000 0.972 71 Q CA 1.158 56.967 55.803 0.010 0.000 0.903 71 Q CB -0.860 27.883 28.738 0.009 0.000 0.967 71 Q HN 0.387 nan 8.270 nan 0.000 0.486 72 D N -0.071 120.335 120.400 0.011 0.000 2.323 72 D HA 0.064 4.704 4.640 0.000 0.000 0.209 72 D C 0.075 176.383 176.300 0.012 0.000 0.973 72 D CA 0.086 54.093 54.000 0.012 0.000 0.874 72 D CB 0.293 41.100 40.800 0.011 0.000 0.930 72 D HN 0.182 nan 8.370 nan 0.000 0.521 73 I N 1.384 121.960 120.570 0.009 0.000 2.581 73 I HA -0.030 4.140 4.170 0.000 0.000 0.285 73 I C 1.209 177.328 176.117 0.004 0.000 1.129 73 I CA 0.323 61.626 61.300 0.004 0.000 1.397 73 I CB 0.933 38.933 38.000 -0.001 0.000 1.399 73 I HN -0.026 nan 8.210 nan 0.000 0.537 74 E N 4.347 124.552 120.200 0.009 0.000 2.075 74 E HA 0.041 4.391 4.350 0.000 0.000 0.190 74 E C -0.074 176.526 176.600 0.001 0.000 0.969 74 E CA 0.440 56.851 56.400 0.019 0.000 0.815 74 E CB 0.328 30.054 29.700 0.044 0.000 0.776 74 E HN 0.359 nan 8.360 nan 0.000 0.457 75 L N 1.095 122.300 121.223 -0.031 0.000 2.309 75 L HA 0.437 4.777 4.340 0.000 0.000 0.282 75 L C -1.149 175.638 176.870 -0.140 0.000 1.036 75 L CA -0.257 54.518 54.840 -0.109 0.000 0.806 75 L CB 1.234 43.182 42.059 -0.184 0.000 1.220 75 L HN -0.032 nan 8.230 nan 0.000 0.429 76 I N 6.549 127.000 120.570 -0.198 0.000 2.468 76 I HA 0.380 4.550 4.170 0.000 0.000 0.284 76 I C -0.963 174.937 176.117 -0.363 0.000 1.038 76 I CA -0.230 60.947 61.300 -0.204 0.000 1.083 76 I CB 1.502 39.425 38.000 -0.129 0.000 1.223 76 I HN 0.466 nan 8.210 nan 0.000 0.443 77 I N 6.852 127.198 120.570 -0.374 0.000 2.382 77 I HA 0.367 4.537 4.170 0.000 0.000 0.286 77 I C -0.448 175.505 176.117 -0.273 0.000 1.002 77 I CA -0.886 60.102 61.300 -0.521 0.000 1.135 77 I CB 2.046 39.709 38.000 -0.563 0.000 1.288 77 I HN 0.140 nan 8.210 nan 0.000 0.448 78 V N 5.776 125.546 119.914 -0.239 0.000 2.370 78 V HA 0.461 4.581 4.120 0.000 0.000 0.279 78 V C 0.566 176.620 176.094 -0.067 0.000 1.029 78 V CA -0.549 61.681 62.300 -0.116 0.000 0.870 78 V CB 1.444 33.193 31.823 -0.123 0.000 0.984 78 V HN 0.819 nan 8.190 nan 0.000 0.451 79 A N 4.047 126.869 122.820 0.003 0.000 2.316 79 A HA 0.697 5.017 4.320 0.000 0.000 0.311 79 A C 0.148 177.758 177.584 0.045 0.000 1.339 79 A CA -0.127 51.934 52.037 0.039 0.000 0.960 79 A CB 0.521 19.577 19.000 0.093 0.000 1.152 79 A HN 0.795 nan 8.150 nan 0.000 0.547 80 T N 0.560 115.134 114.554 0.033 0.000 2.889 80 T HA 0.566 4.916 4.350 0.000 0.000 0.315 80 T C 0.081 174.810 174.700 0.047 0.000 1.291 80 T CA 0.313 62.439 62.100 0.043 0.000 1.028 80 T CB 1.364 70.253 68.868 0.035 0.000 1.235 80 T HN 0.983 nan 8.240 nan 0.000 0.491 81 T N -0.358 114.225 114.554 0.049 0.000 3.393 81 T HA 0.328 4.678 4.350 0.000 0.000 0.298 81 T C 0.612 175.338 174.700 0.043 0.000 1.004 81 T CA 0.190 62.313 62.100 0.038 0.000 0.956 81 T CB -0.378 68.497 68.868 0.010 0.000 1.182 81 T HN 0.635 nan 8.240 nan 0.000 0.497 82 S N -0.556 115.189 115.700 0.074 0.000 3.082 82 S HA 0.247 4.717 4.470 0.000 0.000 0.253 82 S C 0.044 174.718 174.600 0.124 0.000 0.961 82 S CA -0.687 57.556 58.200 0.072 0.000 1.129 82 S CB -0.657 62.579 63.200 0.061 0.000 1.083 82 S HN 0.695 nan 8.310 nan 0.000 0.605 83 H N 1.761 120.848 119.070 0.029 0.000 2.671 83 H HA 0.238 4.794 4.556 0.000 0.000 0.372 83 H C 1.439 176.796 175.328 0.048 0.000 1.227 83 H CA 0.644 56.719 56.048 0.045 0.000 1.426 83 H CB 1.227 31.021 29.762 0.053 0.000 1.480 83 H HN 0.412 nan 8.280 nan 0.000 0.611 84 S N 1.488 116.888 115.700 -0.499 0.000 2.425 84 S HA 0.002 4.472 4.470 0.000 0.000 0.225 84 S C 0.597 174.963 174.600 -0.390 0.000 1.024 84 S CA 0.276 58.285 58.200 -0.318 0.000 0.951 84 S CB 0.103 63.237 63.200 -0.110 0.000 0.796 84 S HN 0.599 nan 8.310 nan 0.000 0.498 85 H N -0.767 117.824 119.070 -0.798 0.000 2.616 85 H HA 0.652 5.208 4.556 0.000 0.000 0.353 85 H C 0.992 176.220 175.328 -0.167 0.000 1.170 85 H CA -0.294 55.529 56.048 -0.375 0.000 1.212 85 H CB 2.034 31.647 29.762 -0.248 0.000 1.653 85 H HN 0.271 nan 8.280 nan 0.000 0.537 86 A N 2.355 125.114 122.820 -0.102 0.000 1.871 86 A HA 0.038 4.358 4.320 0.000 0.000 0.211 86 A C -0.092 177.543 177.584 0.085 0.000 1.207 86 A CA 0.865 52.867 52.037 -0.058 0.000 0.620 86 A CB -0.096 18.774 19.000 -0.216 0.000 0.860 86 A HN 0.632 nan 8.150 nan 0.000 0.450 87 Y N -1.923 118.452 120.300 0.125 0.000 2.545 87 Y HA 0.719 5.269 4.550 0.000 0.000 0.348 87 Y C -2.977 173.028 175.900 0.175 0.000 1.002 87 Y CA -3.598 54.584 58.100 0.137 0.000 1.039 87 Y CB 0.427 38.938 38.460 0.085 0.000 1.271 87 Y HN -0.049 nan 8.280 nan 0.000 0.467 88 P HA 0.147 nan 4.420 nan 0.000 0.275 88 P C -0.332 177.119 177.300 0.251 0.000 1.228 88 P CA -0.361 62.888 63.100 0.248 0.000 0.786 88 P CB 1.469 33.239 31.700 0.117 0.000 0.927 89 S N 1.200 117.027 115.700 0.212 0.000 2.576 89 S HA 0.199 4.669 4.470 0.000 0.000 0.272 89 S C 1.577 176.168 174.600 -0.015 0.000 1.352 89 S CA -0.021 58.278 58.200 0.164 0.000 1.021 89 S CB 0.271 63.541 63.200 0.117 0.000 0.887 89 S HN 0.579 nan 8.310 nan 0.000 0.542 90 A N 2.286 124.886 122.820 -0.365 0.000 1.940 90 A HA 0.059 4.379 4.320 0.000 0.000 0.219 90 A C 2.439 179.869 177.584 -0.257 0.000 1.176 90 A CA 2.014 53.650 52.037 -0.669 0.000 0.631 90 A CB -1.728 16.817 19.000 -0.758 0.000 0.814 90 A HN 1.387 nan 8.150 nan 0.000 0.446 91 A N -0.982 121.738 122.820 -0.167 0.000 1.883 91 A HA -0.215 4.105 4.320 0.000 0.000 0.217 91 A C 2.349 179.882 177.584 -0.085 0.000 1.186 91 A CA 1.765 53.725 52.037 -0.128 0.000 0.624 91 A CB -1.384 17.526 19.000 -0.149 0.000 0.822 91 A HN 0.607 nan 8.150 nan 0.000 0.444 92 C N -0.715 118.556 119.300 -0.048 0.000 2.413 92 C HA -0.147 4.313 4.460 0.000 0.000 0.276 92 C C 2.983 177.942 174.990 -0.051 0.000 1.248 92 C CA 1.257 60.259 59.018 -0.027 0.000 1.742 92 C CB -1.414 26.333 27.740 0.012 0.000 2.017 92 C HN 0.671 nan 8.230 nan 0.000 0.481 93 Q N -0.128 119.633 119.800 -0.065 0.000 2.050 93 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 93 Q C 2.371 178.297 176.000 -0.123 0.000 0.980 93 Q CA 1.528 57.276 55.803 -0.092 0.000 0.840 93 Q CB -0.494 28.197 28.738 -0.078 0.000 0.898 93 Q HN 0.561 nan 8.270 nan 0.000 0.424 94 V N 1.537 121.391 119.914 -0.101 0.000 2.324 94 V HA -0.324 3.796 4.120 0.000 0.000 0.250 94 V C 2.454 178.518 176.094 -0.049 0.000 1.060 94 V CA 2.209 64.474 62.300 -0.058 0.000 1.042 94 V CB -0.693 31.123 31.823 -0.012 0.000 0.650 94 V HN 0.453 nan 8.190 nan 0.000 0.450 95 Q N -0.185 119.584 119.800 -0.052 0.000 2.096 95 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 95 Q C 2.194 178.160 176.000 -0.057 0.000 0.982 95 Q CA 2.083 57.864 55.803 -0.038 0.000 0.850 95 Q CB -0.392 28.325 28.738 -0.036 0.000 0.901 95 Q HN 0.668 nan 8.270 nan 0.000 0.422 96 G N 0.802 109.548 108.800 -0.090 0.000 2.394 96 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 96 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 96 G C 1.411 176.209 174.900 -0.169 0.000 1.165 96 G CA 0.337 45.374 45.100 -0.105 0.000 0.784 96 G HN 0.302 nan 8.290 nan 0.000 0.535 97 L N -0.051 120.998 121.223 -0.291 0.000 2.187 97 L HA 0.013 4.353 4.340 0.000 0.000 0.213 97 L C 2.588 179.220 176.870 -0.397 0.000 1.100 97 L CA 0.567 55.057 54.840 -0.584 0.000 0.765 97 L CB -0.200 41.153 42.059 -1.177 0.000 0.904 97 L HN 0.204 nan 8.230 nan 0.000 0.437 98 L N -0.879 120.278 121.223 -0.110 0.000 2.509 98 L HA 0.040 4.380 4.340 0.000 0.000 0.222 98 L C 0.555 177.444 176.870 0.031 0.000 1.123 98 L CA -0.008 54.888 54.840 0.093 0.000 0.856 98 L CB -0.149 41.986 42.059 0.126 0.000 0.985 98 L HN 0.362 nan 8.230 nan 0.000 0.456 99 N N 0.249 118.934 118.700 -0.024 0.000 2.741 99 N HA -0.190 4.550 4.740 0.000 0.000 0.250 99 N C -0.035 175.472 175.510 -0.004 0.000 1.115 99 N CA 0.718 53.757 53.050 -0.018 0.000 0.724 99 N CB -1.590 36.892 38.487 -0.007 0.000 1.090 99 N HN 0.309 nan 8.380 nan 0.000 0.558 100 I N 1.361 121.930 120.570 -0.002 0.000 2.421 100 I HA -0.013 4.157 4.170 0.000 0.000 0.291 100 I C 1.628 177.742 176.117 -0.004 0.000 1.089 100 I CA -0.132 61.168 61.300 0.001 0.000 1.354 100 I CB 0.530 38.532 38.000 0.003 0.000 1.413 100 I HN -0.041 nan 8.210 nan 0.000 0.513 101 D N 4.087 124.486 120.400 -0.002 0.000 2.088 101 D HA -0.157 4.483 4.640 0.000 0.000 0.191 101 D C 0.532 176.831 176.300 -0.001 0.000 0.992 101 D CA 1.738 55.736 54.000 -0.003 0.000 0.831 101 D CB 0.150 40.950 40.800 0.000 0.000 0.973 101 D HN 0.562 nan 8.370 nan 0.000 0.447 102 D N -1.143 119.258 120.400 0.003 0.000 2.392 102 D HA 0.615 5.255 4.640 0.000 0.000 0.246 102 D C -1.205 175.100 176.300 0.008 0.000 1.013 102 D CA -0.585 53.419 54.000 0.007 0.000 0.993 102 D CB 1.819 42.625 40.800 0.011 0.000 1.219 102 D HN 0.181 nan 8.370 nan 0.000 0.538 103 A N 1.019 123.847 122.820 0.013 0.000 2.517 103 A HA 0.364 4.684 4.320 0.000 0.000 0.296 103 A C -1.729 175.870 177.584 0.025 0.000 0.983 103 A CA -0.739 51.306 52.037 0.012 0.000 0.634 103 A CB 0.043 19.040 19.000 -0.005 0.000 1.341 103 A HN 0.566 nan 8.150 nan 0.000 0.438 104 I N 1.959 122.546 120.570 0.029 0.000 2.310 104 I HA 0.572 4.742 4.170 0.000 0.000 0.287 104 I C -0.660 175.482 176.117 0.042 0.000 1.073 104 I CA 0.096 61.436 61.300 0.068 0.000 1.216 104 I CB 0.409 38.475 38.000 0.109 0.000 1.415 104 I HN 0.480 nan 8.210 nan 0.000 0.480 105 S N 7.838 123.581 115.700 0.071 0.000 2.502 105 S HA 0.784 5.254 4.470 0.000 0.000 0.304 105 S C -0.762 173.911 174.600 0.122 0.000 1.097 105 S CA -0.532 57.657 58.200 -0.018 0.000 1.045 105 S CB 1.438 64.620 63.200 -0.030 0.000 1.019 105 S HN 0.607 nan 8.310 nan 0.000 0.481 106 F N -0.938 118.983 119.950 -0.048 0.000 2.773 106 F HA 0.729 5.256 4.527 0.000 0.000 0.314 106 F C -1.799 173.984 175.800 -0.028 0.000 1.160 106 F CA -1.156 56.829 58.000 -0.026 0.000 0.920 106 F CB 0.710 39.697 39.000 -0.021 0.000 1.323 106 F HN 0.238 nan 8.300 nan 0.000 0.457 107 D N 1.668 122.212 120.400 0.240 0.000 2.185 107 D HA 0.546 5.186 4.640 0.000 0.000 0.247 107 D C -1.304 175.141 176.300 0.241 0.000 1.027 107 D CA -0.165 53.903 54.000 0.114 0.000 0.861 107 D CB 2.504 43.350 40.800 0.077 0.000 1.202 107 D HN 0.819 nan 8.370 nan 0.000 0.453 108 L N 0.988 122.294 121.223 0.139 0.000 2.333 108 L HA 0.686 5.026 4.340 0.000 0.000 0.280 108 L C -1.004 175.912 176.870 0.076 0.000 1.004 108 L CA -0.647 54.293 54.840 0.166 0.000 0.820 108 L CB 1.284 43.453 42.059 0.183 0.000 1.247 108 L HN 0.434 nan 8.230 nan 0.000 0.416 109 A N 4.556 127.408 122.820 0.053 0.000 2.253 109 A HA 0.791 5.111 4.320 0.000 0.000 0.316 109 A C 0.124 177.663 177.584 -0.076 0.000 1.327 109 A CA 0.157 52.193 52.037 -0.001 0.000 0.917 109 A CB 0.845 19.849 19.000 0.006 0.000 1.162 109 A HN 1.020 nan 8.150 nan 0.000 0.535 110 A N 2.544 125.282 122.820 -0.136 0.000 3.214 110 A HA 0.701 5.021 4.320 0.000 0.000 0.203 110 A C 0.533 177.985 177.584 -0.220 0.000 0.960 110 A CA 0.692 52.550 52.037 -0.297 0.000 1.113 110 A CB -1.032 17.562 19.000 -0.677 0.000 1.280 110 A HN 2.809 nan 8.150 nan 0.000 0.573 114 G N 1.231 110.012 108.800 -0.031 0.000 2.418 114 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 114 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 114 G C 1.136 176.093 174.900 0.095 0.000 1.158 114 G CA 1.010 46.115 45.100 0.009 0.000 0.771 114 G HN 0.442 nan 8.290 nan 0.000 0.545 115 F N 1.351 121.317 119.950 0.027 0.000 2.102 115 F HA -0.061 4.466 4.527 0.000 0.000 0.298 115 F C 2.675 178.521 175.800 0.078 0.000 1.105 115 F CA 1.346 59.369 58.000 0.040 0.000 1.239 115 F CB -0.396 38.622 39.000 0.030 0.000 0.991 115 F HN 0.003 nan 8.300 nan 0.000 0.474 116 V N -0.498 119.408 119.914 -0.013 0.000 2.343 116 V HA -0.324 3.796 4.120 0.000 0.000 0.247 116 V C 2.161 178.240 176.094 -0.026 0.000 1.051 116 V CA 2.014 64.285 62.300 -0.049 0.000 1.036 116 V CB -1.084 30.831 31.823 0.154 0.000 0.654 116 V HN 0.359 nan 8.190 nan 0.000 0.451 117 Y N 0.723 120.954 120.300 -0.115 0.000 2.128 117 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 117 Y C 2.523 178.348 175.900 -0.125 0.000 1.154 117 Y CA 1.354 59.395 58.100 -0.097 0.000 1.149 117 Y CB -0.998 37.429 38.460 -0.055 0.000 0.976 117 Y HN 0.188 nan 8.280 nan 0.000 0.505 118 A N -0.450 122.366 122.820 -0.007 0.000 1.877 118 A HA -0.202 4.118 4.320 0.000 0.000 0.216 118 A C 2.239 179.704 177.584 -0.198 0.000 1.186 118 A CA 1.735 53.716 52.037 -0.094 0.000 0.620 118 A CB -1.215 17.704 19.000 -0.134 0.000 0.822 118 A HN 0.428 nan 8.150 nan 0.000 0.443 119 L N -0.016 120.973 121.223 -0.390 0.000 2.042 119 L HA -0.145 4.195 4.340 0.000 0.000 0.210 119 L C 2.666 179.431 176.870 -0.175 0.000 1.076 119 L CA 2.579 57.204 54.840 -0.359 0.000 0.749 119 L CB -0.614 41.122 42.059 -0.538 0.000 0.893 119 L HN 0.391 nan 8.230 nan 0.000 0.432 120 S N -1.569 114.035 115.700 -0.159 0.000 2.382 120 S HA -0.145 4.325 4.470 0.000 0.000 0.228 120 S C 1.929 176.493 174.600 -0.060 0.000 1.027 120 S CA 1.462 59.590 58.200 -0.119 0.000 0.991 120 S CB -0.399 62.692 63.200 -0.181 0.000 0.823 120 S HN 0.313 nan 8.310 nan 0.000 0.469 121 V N 2.307 122.202 119.914 -0.031 0.000 2.270 121 V HA -0.096 4.024 4.120 0.000 0.000 0.245 121 V C 2.995 179.183 176.094 0.156 0.000 1.043 121 V CA 1.711 64.062 62.300 0.084 0.000 1.014 121 V CB -1.588 30.309 31.823 0.124 0.000 0.645 121 V HN 0.618 nan 8.190 nan 0.000 0.447 122 A N 0.275 123.101 122.820 0.010 0.000 1.892 122 A HA -0.368 3.952 4.320 0.000 0.000 0.218 122 A C 2.035 179.682 177.584 0.106 0.000 1.188 122 A CA 2.478 54.513 52.037 -0.004 0.000 0.631 122 A CB -0.903 18.048 19.000 -0.082 0.000 0.822 122 A HN 0.602 nan 8.150 nan 0.000 0.447 123 D N -0.773 119.655 120.400 0.047 0.000 2.133 123 D HA -0.194 4.446 4.640 0.000 0.000 0.192 123 D C 2.037 178.380 176.300 0.070 0.000 1.001 123 D CA 1.780 55.804 54.000 0.040 0.000 0.844 123 D CB -0.107 40.689 40.800 -0.008 0.000 0.944 123 D HN 0.418 nan 8.370 nan 0.000 0.447 124 Q N -0.963 118.891 119.800 0.090 0.000 2.291 124 Q HA -0.108 4.232 4.340 0.000 0.000 0.205 124 Q C 2.054 178.098 176.000 0.074 0.000 0.970 124 Q CA 0.611 56.449 55.803 0.059 0.000 0.876 124 Q CB -0.410 28.352 28.738 0.041 0.000 0.935 124 Q HN 0.438 nan 8.270 nan 0.000 0.455 125 F N 0.116 120.061 119.950 -0.007 0.000 2.335 125 F HA 0.041 4.568 4.527 0.000 0.000 0.296 125 F C 2.086 177.887 175.800 0.001 0.000 1.091 125 F CA 0.461 58.465 58.000 0.006 0.000 1.399 125 F CB 0.044 39.060 39.000 0.027 0.000 1.067 125 F HN -0.021 nan 8.300 nan 0.000 0.520 126 I N -1.080 119.591 120.570 0.170 0.000 2.480 126 I HA -0.148 4.022 4.170 0.000 0.000 0.251 126 I C 2.439 178.581 176.117 0.042 0.000 1.124 126 I CA 0.548 61.902 61.300 0.091 0.000 1.444 126 I CB -0.376 37.668 38.000 0.073 0.000 1.098 126 I HN -0.046 nan 8.210 nan 0.000 0.428 127 R N 1.105 121.623 120.500 0.029 0.000 2.117 127 R HA -0.169 4.171 4.340 0.000 0.000 0.243 127 R C 2.025 178.315 176.300 -0.017 0.000 1.143 127 R CA 1.747 57.847 56.100 0.000 0.000 0.968 127 R CB -0.290 30.002 30.300 -0.012 0.000 0.863 127 R HN 0.339 nan 8.270 nan 0.000 0.444 128 A N -0.734 122.065 122.820 -0.034 0.000 2.251 128 A HA 0.230 4.550 4.320 0.000 0.000 0.209 128 A C 1.414 178.969 177.584 -0.049 0.000 1.187 128 A CA 0.841 52.838 52.037 -0.067 0.000 0.823 128 A CB 0.136 19.053 19.000 -0.138 0.000 0.846 128 A HN 0.465 nan 8.150 nan 0.000 0.486 129 G N -0.055 108.735 108.800 -0.016 0.000 2.212 129 G HA2 -0.411 3.549 3.960 0.000 0.000 0.266 129 G HA3 -0.411 3.549 3.960 0.000 0.000 0.266 129 G C 1.112 176.017 174.900 0.008 0.000 0.978 129 G CA 1.210 46.309 45.100 -0.001 0.000 0.632 129 G HN 0.571 nan 8.290 nan 0.000 0.537 130 K N 0.428 120.824 120.400 -0.007 0.000 2.089 130 K HA 0.089 4.409 4.320 0.000 0.000 0.210 130 K C 1.457 178.112 176.600 0.091 0.000 1.048 130 K CA 2.225 58.522 56.287 0.017 0.000 0.926 130 K CB -0.153 32.321 32.500 -0.043 0.000 0.714 130 K HN 1.399 nan 8.250 nan 0.000 0.448 131 V N -4.115 115.870 119.914 0.118 0.000 3.167 131 V HA 0.556 4.676 4.120 0.000 0.000 0.310 131 V C -0.240 175.898 176.094 0.073 0.000 1.207 131 V CA -0.962 61.404 62.300 0.110 0.000 1.059 131 V CB 2.080 33.992 31.823 0.150 0.000 1.079 131 V HN -0.174 nan 8.190 nan 0.000 0.446 132 K N -0.356 120.077 120.400 0.055 0.000 2.502 132 K HA 0.486 4.806 4.320 0.000 0.000 0.211 132 K C -0.051 176.570 176.600 0.034 0.000 1.259 132 K CA 0.270 56.581 56.287 0.039 0.000 0.983 132 K CB 0.484 33.001 32.500 0.029 0.000 1.054 132 K HN 0.616 nan 8.250 nan 0.000 0.572 133 K N -0.128 120.292 120.400 0.034 0.000 2.443 133 K HA 0.815 5.135 4.320 0.000 0.000 0.251 133 K C -1.358 175.250 176.600 0.014 0.000 0.972 133 K CA -0.968 55.333 56.287 0.023 0.000 0.833 133 K CB 2.190 34.701 32.500 0.017 0.000 1.317 133 K HN -0.069 nan 8.250 nan 0.000 0.441 134 A N 1.462 124.283 122.820 0.002 0.000 2.512 134 A HA 0.443 4.763 4.320 0.000 0.000 0.294 134 A C -1.912 175.658 177.584 -0.024 0.000 1.054 134 A CA -0.654 51.366 52.037 -0.029 0.000 0.756 134 A CB 0.929 19.906 19.000 -0.039 0.000 1.293 134 A HN 0.469 nan 8.150 nan 0.000 0.395 135 L N 3.423 124.620 121.223 -0.043 0.000 2.255 135 L HA 0.674 5.014 4.340 0.000 0.000 0.289 135 L C -0.939 175.904 176.870 -0.046 0.000 1.046 135 L CA -0.138 54.687 54.840 -0.026 0.000 0.816 135 L CB 1.208 43.252 42.059 -0.025 0.000 1.197 135 L HN 0.442 nan 8.230 nan 0.000 0.427 136 V N 7.277 127.196 119.914 0.008 0.000 2.328 136 V HA 0.446 4.566 4.120 0.000 0.000 0.278 136 V C 0.226 176.419 176.094 0.166 0.000 1.021 136 V CA -0.375 61.941 62.300 0.027 0.000 0.838 136 V CB 1.100 32.926 31.823 0.005 0.000 0.999 136 V HN 0.600 nan 8.190 nan 0.000 0.447 137 I N 3.704 124.337 120.570 0.105 0.000 2.441 137 I HA 0.661 4.831 4.170 0.000 0.000 0.295 137 I C 0.728 176.959 176.117 0.191 0.000 0.994 137 I CA -0.374 60.996 61.300 0.116 0.000 1.144 137 I CB 2.007 40.020 38.000 0.022 0.000 1.314 137 I HN 0.680 nan 8.210 nan 0.000 0.445 138 G N 3.050 111.953 108.800 0.170 0.000 2.437 138 G HA2 0.516 4.476 3.960 0.000 0.000 0.315 138 G HA3 0.516 4.476 3.960 0.000 0.000 0.315 138 G C -0.980 173.946 174.900 0.043 0.000 1.210 138 G CA -0.292 44.896 45.100 0.147 0.000 0.943 138 G HN 0.485 nan 8.290 nan 0.000 0.471 139 S N 2.025 117.756 115.700 0.052 0.000 2.614 139 S HA 0.620 5.090 4.470 0.000 0.000 0.275 139 S C -1.817 172.819 174.600 0.060 0.000 1.161 139 S CA -0.794 57.432 58.200 0.044 0.000 0.969 139 S CB 1.853 65.071 63.200 0.030 0.000 1.059 139 S HN 0.497 nan 8.310 nan 0.000 0.482 140 D N 2.419 122.864 120.400 0.074 0.000 2.596 140 D HA 0.422 5.062 4.640 0.000 0.000 0.234 140 D C -1.328 175.029 176.300 0.095 0.000 1.181 140 D CA -0.412 53.641 54.000 0.088 0.000 0.856 140 D CB 2.110 42.971 40.800 0.101 0.000 1.498 140 D HN 0.532 nan 8.370 nan 0.000 0.446 141 L N 2.660 123.939 121.223 0.093 0.000 2.470 141 L HA 0.252 4.592 4.340 0.000 0.000 0.256 141 L C 0.371 177.287 176.870 0.077 0.000 1.357 141 L CA -0.372 54.522 54.840 0.091 0.000 0.902 141 L CB 0.342 42.456 42.059 0.091 0.000 1.121 141 L HN 0.168 nan 8.230 nan 0.000 0.507 142 N N 0.063 118.817 118.700 0.091 0.000 2.459 142 N HA -0.134 4.606 4.740 0.000 0.000 0.181 142 N C 1.864 177.407 175.510 0.055 0.000 1.046 142 N CA 1.231 54.315 53.050 0.057 0.000 0.904 142 N CB 0.183 38.742 38.487 0.120 0.000 0.964 142 N HN 0.703 nan 8.380 nan 0.000 0.444 143 S N 0.865 116.612 115.700 0.079 0.000 2.419 143 S HA -0.066 4.404 4.470 0.000 0.000 0.235 143 S C 1.592 176.220 174.600 0.047 0.000 1.019 143 S CA 0.660 58.902 58.200 0.069 0.000 0.982 143 S CB -0.120 63.122 63.200 0.070 0.000 0.789 143 S HN 0.276 nan 8.310 nan 0.000 0.490 144 R N 0.199 120.729 120.500 0.050 0.000 2.359 144 R HA 0.294 4.634 4.340 0.000 0.000 0.231 144 R C 0.590 176.941 176.300 0.086 0.000 0.913 144 R CA 0.027 56.163 56.100 0.059 0.000 1.075 144 R CB 0.223 30.552 30.300 0.047 0.000 1.087 144 R HN 0.178 nan 8.270 nan 0.000 0.515 145 K N 0.484 120.921 120.400 0.061 0.000 2.438 145 K HA 0.274 4.594 4.320 0.000 0.000 0.205 145 K C -0.175 176.463 176.600 0.063 0.000 1.033 145 K CA 0.079 56.410 56.287 0.074 0.000 1.089 145 K CB 0.910 33.400 32.500 -0.017 0.000 0.857 145 K HN 0.083 nan 8.250 nan 0.000 0.522 146 L N 1.264 122.483 121.223 -0.006 0.000 2.309 146 L HA 0.280 4.620 4.340 0.000 0.000 0.282 146 L C -0.066 176.536 176.870 -0.446 0.000 1.036 146 L CA -0.894 53.866 54.840 -0.134 0.000 0.806 146 L CB 1.387 43.413 42.059 -0.055 0.000 1.220 146 L HN -0.108 nan 8.230 nan 0.000 0.429 147 D N 2.109 122.168 120.400 -0.568 0.000 2.365 147 D HA 0.061 4.701 4.640 0.000 0.000 0.237 147 D C 0.467 176.565 176.300 -0.337 0.000 1.190 147 D CA 0.034 53.561 54.000 -0.789 0.000 0.867 147 D CB 0.889 41.374 40.800 -0.524 0.000 1.050 147 D HN 0.464 nan 8.370 nan 0.000 0.491 148 E N 1.610 121.643 120.200 -0.279 0.000 2.463 148 E HA -0.011 4.339 4.350 0.000 0.000 0.191 148 E C 0.977 177.529 176.600 -0.080 0.000 1.083 148 E CA 0.274 56.600 56.400 -0.123 0.000 0.872 148 E CB 0.262 29.912 29.700 -0.083 0.000 0.966 148 E HN 0.547 nan 8.360 nan 0.000 0.491 149 T N -3.010 111.488 114.554 -0.094 0.000 2.975 149 T HA -0.020 4.330 4.350 0.000 0.000 0.257 149 T C 0.734 175.412 174.700 -0.037 0.000 1.003 149 T CA -0.378 61.692 62.100 -0.049 0.000 0.932 149 T CB 0.244 69.090 68.868 -0.037 0.000 1.087 149 T HN -0.142 nan 8.240 nan 0.000 0.512 150 D N 2.812 123.182 120.400 -0.049 0.000 2.619 150 D HA 0.134 4.774 4.640 0.000 0.000 0.224 150 D C 1.647 177.957 176.300 0.016 0.000 1.133 150 D CA -0.680 53.311 54.000 -0.014 0.000 1.017 150 D CB 0.208 40.996 40.800 -0.020 0.000 1.077 150 D HN 0.553 nan 8.370 nan 0.000 0.503 151 R N 0.244 120.752 120.500 0.013 0.000 2.316 151 R HA -0.145 4.195 4.340 0.000 0.000 0.232 151 R C 1.688 178.030 176.300 0.070 0.000 1.137 151 R CA 1.160 57.279 56.100 0.032 0.000 1.012 151 R CB -0.414 29.888 30.300 0.003 0.000 0.859 151 R HN 0.134 nan 8.270 nan 0.000 0.474 152 S N 0.052 115.797 115.700 0.075 0.000 2.399 152 S HA -0.130 4.340 4.470 0.000 0.000 0.231 152 S C 1.707 176.400 174.600 0.154 0.000 1.022 152 S CA 1.622 59.890 58.200 0.114 0.000 0.983 152 S CB -0.133 63.129 63.200 0.104 0.000 0.803 152 S HN 0.748 nan 8.310 nan 0.000 0.480 153 T N -2.607 112.041 114.554 0.158 0.000 2.966 153 T HA 0.220 4.570 4.350 0.000 0.000 0.254 153 T C 1.488 176.347 174.700 0.265 0.000 0.961 153 T CA 0.607 62.862 62.100 0.259 0.000 0.915 153 T CB -0.322 68.701 68.868 0.258 0.000 1.186 153 T HN 0.138 nan 8.240 nan 0.000 0.505 154 V N 3.085 123.086 119.914 0.144 0.000 2.688 154 V HA -0.073 4.047 4.120 0.000 0.000 0.256 154 V C 2.679 178.855 176.094 0.137 0.000 1.084 154 V CA 1.605 63.973 62.300 0.113 0.000 1.103 154 V CB -1.169 30.684 31.823 0.050 0.000 0.688 154 V HN 0.668 nan 8.190 nan 0.000 0.480 155 V N -3.548 116.444 119.914 0.130 0.000 3.621 155 V HA 0.299 4.419 4.120 0.000 0.000 0.285 155 V C 1.505 177.633 176.094 0.057 0.000 1.346 155 V CA 0.753 63.111 62.300 0.096 0.000 1.104 155 V CB -0.078 31.803 31.823 0.097 0.000 0.913 155 V HN 0.408 nan 8.190 nan 0.000 0.432 156 L N -1.327 119.925 121.223 0.049 0.000 2.425 156 L HA 0.458 4.798 4.340 0.000 0.000 0.215 156 L C 0.606 177.288 176.870 -0.314 0.000 1.065 156 L CA 0.457 55.181 54.840 -0.194 0.000 0.842 156 L CB 0.146 41.968 42.059 -0.395 0.000 1.033 156 L HN 0.280 nan 8.230 nan 0.000 0.474 157 F N -0.411 119.585 119.950 0.077 0.000 2.483 157 F HA 0.670 5.197 4.527 0.000 0.000 0.329 157 F C 0.775 176.622 175.800 0.079 0.000 1.064 157 F CA -0.591 57.459 58.000 0.085 0.000 0.986 157 F CB 1.568 40.620 39.000 0.086 0.000 1.218 157 F HN -0.203 nan 8.300 nan 0.000 0.484 158 G N -0.035 108.934 108.800 0.281 0.000 2.911 158 G HA2 0.555 4.515 3.960 0.000 0.000 0.299 158 G HA3 0.555 4.515 3.960 0.000 0.000 0.299 158 G C -2.048 172.947 174.900 0.158 0.000 1.283 158 G CA -0.643 44.568 45.100 0.185 0.000 0.805 158 G HN 0.392 nan 8.290 nan 0.000 0.548 159 D N -1.140 119.320 120.400 0.100 0.000 2.490 159 D HA 0.757 5.397 4.640 0.000 0.000 0.232 159 D C 0.287 176.594 176.300 0.012 0.000 1.053 159 D CA 0.686 54.731 54.000 0.075 0.000 0.914 159 D CB 1.905 42.752 40.800 0.078 0.000 1.431 159 D HN 1.134 nan 8.370 nan 0.000 0.483 160 G N -1.047 107.769 108.800 0.027 0.000 2.361 160 G HA2 0.606 4.566 3.960 0.000 0.000 0.305 160 G HA3 0.606 4.566 3.960 0.000 0.000 0.305 160 G C -1.920 172.992 174.900 0.021 0.000 1.367 160 G CA -0.171 44.916 45.100 -0.021 0.000 0.951 160 G HN 0.659 nan 8.290 nan 0.000 0.615 161 A N -1.105 121.728 122.820 0.021 0.000 2.498 161 A HA 1.070 5.390 4.320 0.000 0.000 0.298 161 A C 0.084 177.646 177.584 -0.037 0.000 1.075 161 A CA 0.217 52.265 52.037 0.019 0.000 0.714 161 A CB 1.919 20.958 19.000 0.065 0.000 1.299 161 A HN 2.411 nan 8.150 nan 0.000 0.407 162 G N -0.719 108.032 108.800 -0.082 0.000 2.612 162 G HA2 0.832 4.792 3.960 0.000 0.000 0.298 162 G HA3 0.832 4.792 3.960 0.000 0.000 0.298 162 G C -0.844 173.980 174.900 -0.127 0.000 1.336 162 G CA 0.076 45.092 45.100 -0.141 0.000 0.953 162 G HN 1.827 nan 8.290 nan 0.000 0.482 163 A N 0.139 122.900 122.820 -0.098 0.000 2.449 163 A HA 0.844 5.164 4.320 0.000 0.000 0.302 163 A C -1.312 176.277 177.584 0.009 0.000 1.048 163 A CA -0.613 51.411 52.037 -0.022 0.000 0.708 163 A CB 2.167 21.157 19.000 -0.017 0.000 1.274 163 A HN 1.334 nan 8.150 nan 0.000 0.410 164 V N 2.807 122.779 119.914 0.096 0.000 2.686 164 V HA 0.398 4.518 4.120 0.000 0.000 0.306 164 V C -0.610 175.538 176.094 0.091 0.000 1.065 164 V CA -0.229 62.142 62.300 0.118 0.000 0.894 164 V CB 1.791 33.757 31.823 0.238 0.000 1.004 164 V HN 0.783 nan 8.190 nan 0.000 0.424 165 I N 5.504 126.115 120.570 0.068 0.000 2.315 165 I HA 0.364 4.534 4.170 0.000 0.000 0.291 165 I C -0.091 176.062 176.117 0.059 0.000 1.006 165 I CA -0.119 61.210 61.300 0.049 0.000 1.265 165 I CB 1.064 39.085 38.000 0.036 0.000 1.387 165 I HN 0.390 nan 8.210 nan 0.000 0.475 166 L N 6.063 127.314 121.223 0.046 0.000 2.448 166 L HA 0.571 4.911 4.340 0.000 0.000 0.258 166 L C -0.013 176.879 176.870 0.037 0.000 1.104 166 L CA -0.471 54.397 54.840 0.048 0.000 0.800 166 L CB 1.361 43.443 42.059 0.038 0.000 1.241 166 L HN 0.593 nan 8.230 nan 0.000 0.472 167 E N 0.196 120.418 120.200 0.037 0.000 2.397 167 E HA 0.375 4.725 4.350 0.000 0.000 0.293 167 E C -1.407 175.210 176.600 0.028 0.000 0.930 167 E CA -0.689 55.729 56.400 0.030 0.000 0.793 167 E CB 1.793 31.508 29.700 0.024 0.000 1.259 167 E HN 0.662 nan 8.360 nan 0.000 0.406 168 A N 2.649 125.485 122.820 0.027 0.000 2.561 168 A HA 0.427 4.747 4.320 0.000 0.000 0.234 168 A C -0.034 177.560 177.584 0.015 0.000 1.055 168 A CA 0.862 52.912 52.037 0.023 0.000 0.756 168 A CB 0.598 19.611 19.000 0.021 0.000 0.986 168 A HN 0.412 nan 8.150 nan 0.000 0.505 169 S N 0.616 116.324 115.700 0.013 0.000 2.578 169 S HA 0.321 4.791 4.470 0.000 0.000 0.285 169 S C 0.112 174.716 174.600 0.007 0.000 1.126 169 S CA -0.397 57.807 58.200 0.008 0.000 0.878 169 S CB 1.137 64.340 63.200 0.006 0.000 1.091 169 S HN 0.718 nan 8.310 nan 0.000 0.450 170 E N 1.416 121.618 120.200 0.004 0.000 2.285 170 E HA 0.067 4.417 4.350 0.000 0.000 0.194 170 E C 0.473 177.076 176.600 0.005 0.000 0.997 170 E CA 0.520 56.922 56.400 0.004 0.000 0.845 170 E CB 0.150 29.851 29.700 0.002 0.000 0.782 170 E HN 0.584 nan 8.360 nan 0.000 0.491 171 Q N 0.899 120.700 119.800 0.002 0.000 2.539 171 Q HA -0.045 4.295 4.340 0.000 0.000 0.268 171 Q C 0.019 176.026 176.000 0.011 0.000 1.109 171 Q CA 0.491 56.295 55.803 0.002 0.000 0.968 171 Q CB 0.323 29.056 28.738 -0.008 0.000 1.309 171 Q HN 0.152 nan 8.270 nan 0.000 0.497 172 E N -0.684 119.526 120.200 0.016 0.000 2.338 172 E HA 0.265 4.615 4.350 0.000 0.000 0.272 172 E C -0.272 176.350 176.600 0.037 0.000 1.029 172 E CA 0.042 56.459 56.400 0.028 0.000 0.872 172 E CB 0.573 30.293 29.700 0.033 0.000 1.015 172 E HN 0.684 nan 8.360 nan 0.000 0.417 173 G N 4.253 113.082 108.800 0.048 0.000 2.830 173 G HA2 0.133 4.093 3.960 0.000 0.000 0.177 173 G HA3 0.133 4.093 3.960 0.000 0.000 0.177 173 G C -0.218 174.729 174.900 0.080 0.000 1.649 173 G CA -0.464 44.676 45.100 0.067 0.000 0.867 173 G HN 0.536 nan 8.290 nan 0.000 0.780 174 I N 2.831 123.441 120.570 0.067 0.000 2.293 174 I HA 0.148 4.318 4.170 0.000 0.000 0.299 174 I C 1.146 177.291 176.117 0.048 0.000 1.153 174 I CA -0.234 61.102 61.300 0.061 0.000 1.302 174 I CB 0.867 38.893 38.000 0.043 0.000 1.460 174 I HN 0.226 nan 8.210 nan 0.000 0.552 175 I N 3.748 124.354 120.570 0.061 0.000 2.163 175 I HA -0.249 3.921 4.170 0.000 0.000 0.243 175 I C 1.290 177.431 176.117 0.040 0.000 1.085 175 I CA 1.390 62.722 61.300 0.054 0.000 1.347 175 I CB -0.329 37.713 38.000 0.071 0.000 1.044 175 I HN 0.756 nan 8.210 nan 0.000 0.408 176 S N -1.710 114.019 115.700 0.049 0.000 2.703 176 S HA 0.727 5.197 4.470 0.000 0.000 0.273 176 S C -0.495 174.089 174.600 -0.027 0.000 1.178 176 S CA -0.199 57.994 58.200 -0.012 0.000 0.838 176 S CB 1.512 64.707 63.200 -0.009 0.000 1.178 176 S HN 0.221 nan 8.310 nan 0.000 0.494 177 T N -1.144 113.283 114.554 -0.212 0.000 2.932 177 T HA 0.668 5.018 4.350 0.000 0.000 0.318 177 T C -1.905 172.512 174.700 -0.471 0.000 1.265 177 T CA -0.712 61.287 62.100 -0.169 0.000 1.036 177 T CB 1.483 70.268 68.868 -0.138 0.000 1.209 177 T HN 0.818 nan 8.240 nan 0.000 0.484 178 H N 1.961 120.993 119.070 -0.062 0.000 2.840 178 H HA 0.546 5.102 4.556 0.000 0.000 0.340 178 H C -1.089 174.123 175.328 -0.194 0.000 1.004 178 H CA -0.743 55.248 56.048 -0.096 0.000 1.288 178 H CB 1.921 31.724 29.762 0.069 0.000 1.607 178 H HN 0.500 nan 8.280 nan 0.000 0.522 179 L N 3.982 124.950 121.223 -0.425 0.000 2.408 179 L HA 0.474 4.814 4.340 0.000 0.000 0.268 179 L C -0.360 175.998 176.870 -0.853 0.000 0.986 179 L CA -0.637 53.872 54.840 -0.552 0.000 0.820 179 L CB 2.380 43.961 42.059 -0.797 0.000 1.303 179 L HN 0.615 nan 8.230 nan 0.000 0.411 180 H N 1.537 120.301 119.070 -0.509 0.000 2.943 180 H HA 0.863 5.419 4.556 0.000 0.000 0.323 180 H C -1.084 173.787 175.328 -0.761 0.000 1.296 180 H CA -0.922 54.654 56.048 -0.788 0.000 1.155 180 H CB 2.493 31.401 29.762 -1.424 0.000 1.882 180 H HN 0.662 nan 8.280 nan 0.000 0.553 181 A N 0.912 123.390 122.820 -0.569 0.000 2.581 181 A HA 0.395 4.715 4.320 0.000 0.000 0.309 181 A C -1.246 176.426 177.584 0.147 0.000 1.022 181 A CA -0.060 51.912 52.037 -0.109 0.000 0.833 181 A CB 1.143 20.154 19.000 0.017 0.000 1.208 181 A HN 0.555 nan 8.150 nan 0.000 0.388 182 S N 1.614 117.571 115.700 0.428 0.000 2.538 182 S HA 0.758 5.228 4.470 0.000 0.000 0.288 182 S C 0.159 174.989 174.600 0.385 0.000 1.108 182 S CA 0.202 58.646 58.200 0.407 0.000 0.971 182 S CB 1.431 64.936 63.200 0.509 0.000 1.041 182 S HN 2.344 nan 8.310 nan 0.000 0.483 183 A N 3.249 126.208 122.820 0.232 0.000 2.545 183 A HA 0.231 4.551 4.320 0.000 0.000 0.253 183 A C 0.118 177.785 177.584 0.138 0.000 1.074 183 A CA 0.074 52.190 52.037 0.131 0.000 0.760 183 A CB -0.358 18.694 19.000 0.087 0.000 1.005 183 A HN 0.832 nan 8.150 nan 0.000 0.506 184 D N 2.355 122.700 120.400 -0.093 0.000 2.402 184 D HA 0.200 4.840 4.640 0.000 0.000 0.235 184 D C 0.733 176.976 176.300 -0.096 0.000 1.226 184 D CA 0.187 54.039 54.000 -0.248 0.000 0.918 184 D CB 0.353 40.570 40.800 -0.971 0.000 1.043 184 D HN 0.515 nan 8.370 nan 0.000 0.506 185 K N 2.258 122.677 120.400 0.032 0.000 2.374 185 K HA 0.157 4.477 4.320 0.000 0.000 0.196 185 K C 0.949 177.572 176.600 0.038 0.000 1.023 185 K CA -0.095 56.209 56.287 0.028 0.000 1.103 185 K CB 0.571 33.104 32.500 0.055 0.000 0.848 185 K HN 0.336 nan 8.250 nan 0.000 0.528 186 N N 1.202 119.938 118.700 0.061 0.000 2.236 186 N HA 0.004 4.744 4.740 0.000 0.000 0.196 186 N C -0.495 175.044 175.510 0.048 0.000 1.114 186 N CA 0.077 53.175 53.050 0.080 0.000 0.859 186 N CB 0.391 38.968 38.487 0.150 0.000 0.982 186 N HN 0.052 nan 8.380 nan 0.000 0.493 187 N N 0.256 118.945 118.700 -0.017 0.000 2.747 187 N HA -0.201 4.539 4.740 0.000 0.000 0.249 187 N C 0.719 176.224 175.510 -0.007 0.000 1.107 187 N CA 0.688 53.712 53.050 -0.044 0.000 0.707 187 N CB -1.422 37.059 38.487 -0.011 0.000 1.054 187 N HN 0.329 nan 8.380 nan 0.000 0.555 188 A N -0.974 121.859 122.820 0.023 0.000 1.972 188 A HA 0.095 4.415 4.320 0.000 0.000 0.219 188 A C 0.902 178.554 177.584 0.113 0.000 1.169 188 A CA 1.251 53.388 52.037 0.167 0.000 0.635 188 A CB 0.184 19.486 19.000 0.503 0.000 0.810 188 A HN 0.356 nan 8.150 nan 0.000 0.446 189 L N -0.456 120.700 121.223 -0.110 0.000 2.568 189 L HA 0.549 4.889 4.340 0.000 0.000 0.262 189 L C -0.838 175.951 176.870 -0.136 0.000 0.980 189 L CA -0.668 54.136 54.840 -0.059 0.000 0.882 189 L CB 1.895 43.950 42.059 -0.007 0.000 1.198 189 L HN 0.389 nan 8.230 nan 0.000 0.425 190 V N 3.546 123.425 119.914 -0.059 0.000 2.841 190 V HA 0.697 4.817 4.120 0.000 0.000 0.310 190 V C -2.016 174.052 176.094 -0.044 0.000 1.090 190 V CA -0.652 61.605 62.300 -0.072 0.000 0.930 190 V CB 2.192 33.975 31.823 -0.067 0.000 1.014 190 V HN 0.700 nan 8.190 nan 0.000 0.425 191 L N 4.979 126.170 121.223 -0.054 0.000 2.415 191 L HA 0.859 5.199 4.340 0.000 0.000 0.268 191 L C 0.399 177.240 176.870 -0.049 0.000 0.984 191 L CA -0.287 54.525 54.840 -0.047 0.000 0.853 191 L CB 1.225 43.248 42.059 -0.059 0.000 1.215 191 L HN 1.158 nan 8.230 nan 0.000 0.419 192 A N 4.143 126.935 122.820 -0.047 0.000 2.272 192 A HA 0.510 4.830 4.320 0.000 0.000 0.275 192 A C -0.069 177.478 177.584 -0.062 0.000 1.096 192 A CA -0.381 51.623 52.037 -0.054 0.000 0.822 192 A CB 0.520 19.487 19.000 -0.055 0.000 1.088 192 A HN 0.713 nan 8.150 nan 0.000 0.495 193 Q N -0.200 119.562 119.800 -0.063 0.000 2.443 193 Q HA 0.319 4.659 4.340 0.000 0.000 0.232 193 Q C -2.243 173.700 176.000 -0.096 0.000 1.026 193 Q CA -1.617 54.143 55.803 -0.073 0.000 0.924 193 Q CB -0.427 28.271 28.738 -0.067 0.000 1.256 193 Q HN 0.410 nan 8.270 nan 0.000 0.519 194 P HA 0.069 nan 4.420 nan 0.000 0.271 194 P C -0.896 176.335 177.300 -0.115 0.000 1.216 194 P CA 0.196 63.215 63.100 -0.135 0.000 0.771 194 P CB 0.506 32.128 31.700 -0.129 0.000 0.864 195 E N 2.849 122.977 120.200 -0.120 0.000 2.133 195 E HA 0.203 4.553 4.350 0.000 0.000 0.274 195 E C 0.813 177.359 176.600 -0.090 0.000 0.930 195 E CA -0.531 55.812 56.400 -0.094 0.000 0.770 195 E CB 1.324 30.974 29.700 -0.083 0.000 1.104 195 E HN 0.300 nan 8.360 nan 0.000 0.403 196 R N 2.155 122.609 120.500 -0.077 0.000 2.154 196 R HA -0.166 4.174 4.340 0.000 0.000 0.236 196 R C 1.643 177.906 176.300 -0.062 0.000 1.121 196 R CA 1.650 57.709 56.100 -0.069 0.000 0.915 196 R CB -0.532 29.733 30.300 -0.059 0.000 0.856 196 R HN 0.530 nan 8.270 nan 0.000 0.431 197 G N 0.919 109.688 108.800 -0.053 0.000 3.392 197 G HA2 0.300 4.260 3.960 0.000 0.000 0.247 197 G HA3 0.300 4.260 3.960 0.000 0.000 0.247 197 G C -0.196 174.676 174.900 -0.048 0.000 1.161 197 G CA -0.041 45.032 45.100 -0.044 0.000 1.739 197 G HN 0.099 nan 8.290 nan 0.000 0.619 198 I N -1.750 118.782 120.570 -0.063 0.000 2.913 198 I HA 0.296 4.466 4.170 0.000 0.000 0.302 198 I C -0.021 176.044 176.117 -0.088 0.000 1.246 198 I CA -0.727 60.531 61.300 -0.070 0.000 1.010 198 I CB 2.512 40.462 38.000 -0.084 0.000 1.259 198 I HN 0.072 nan 8.210 nan 0.000 0.434 199 E N 1.447 121.603 120.200 -0.074 0.000 2.572 199 E HA 0.121 4.471 4.350 0.000 0.000 0.220 199 E C -0.477 176.074 176.600 -0.081 0.000 0.945 199 E CA 0.059 56.419 56.400 -0.066 0.000 1.070 199 E CB 0.774 30.469 29.700 -0.007 0.000 1.090 199 E HN 0.243 nan 8.360 nan 0.000 0.506 200 K N 1.599 121.947 120.400 -0.086 0.000 2.526 200 K HA 0.234 4.554 4.320 0.000 0.000 0.214 200 K C -0.968 175.492 176.600 -0.235 0.000 1.088 200 K CA -0.291 55.946 56.287 -0.083 0.000 1.058 200 K CB 1.080 33.621 32.500 0.069 0.000 1.653 200 K HN 0.031 nan 8.250 nan 0.000 0.521 201 S N -1.797 113.594 115.700 -0.514 0.000 2.579 201 S HA 0.680 5.150 4.470 0.000 0.000 0.272 201 S C 0.452 174.719 174.600 -0.555 0.000 1.141 201 S CA -0.413 57.555 58.200 -0.387 0.000 0.843 201 S CB 1.627 64.689 63.200 -0.230 0.000 1.122 201 S HN 0.621 nan 8.310 nan 0.000 0.468 202 G N 0.500 109.118 108.800 -0.303 0.000 2.246 202 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 202 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 202 G C -0.408 174.416 174.900 -0.127 0.000 1.055 202 G CA 0.236 45.210 45.100 -0.210 0.000 0.851 202 G HN 0.823 nan 8.290 nan 0.000 0.500 203 Y N -0.928 119.343 120.300 -0.047 0.000 2.352 203 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 203 Y C 1.393 177.252 175.900 -0.068 0.000 0.992 203 Y CA -1.580 56.488 58.100 -0.053 0.000 1.100 203 Y CB 1.229 39.670 38.460 -0.031 0.000 1.192 203 Y HN 0.094 nan 8.280 nan 0.000 0.458 204 I N 4.364 124.969 120.570 0.058 0.000 2.828 204 I HA -0.120 4.050 4.170 0.000 0.000 0.292 204 I C -0.241 175.885 176.117 0.015 0.000 1.206 204 I CA 1.116 62.384 61.300 -0.053 0.000 1.420 204 I CB 0.083 37.921 38.000 -0.270 0.000 1.368 204 I HN 0.552 nan 8.210 nan 0.000 0.556 205 E N 8.073 128.292 120.200 0.032 0.000 2.145 205 E HA 0.473 4.823 4.350 0.000 0.000 0.262 205 E C -0.677 175.972 176.600 0.082 0.000 0.883 205 E CA -0.600 55.838 56.400 0.063 0.000 0.748 205 E CB 2.211 31.944 29.700 0.055 0.000 1.140 205 E HN 0.511 nan 8.360 nan 0.000 0.417 206 M N 2.434 122.110 119.600 0.125 0.000 2.393 206 M HA 0.235 4.715 4.480 0.000 0.000 0.316 206 M C -1.223 175.177 176.300 0.167 0.000 1.087 206 M CA -0.766 54.638 55.300 0.173 0.000 0.937 206 M CB 1.709 34.463 32.600 0.256 0.000 1.668 206 M HN 0.190 nan 8.290 nan 0.000 0.438 207 Q N 3.341 123.251 119.800 0.183 0.000 2.503 207 Q HA 0.273 4.613 4.340 0.000 0.000 0.227 207 Q C 0.856 176.981 176.000 0.209 0.000 1.109 207 Q CA 0.031 55.941 55.803 0.177 0.000 0.922 207 Q CB 1.094 29.935 28.738 0.172 0.000 1.249 207 Q HN 1.072 nan 8.270 nan 0.000 0.530 208 G N 2.900 111.810 108.800 0.184 0.000 2.422 208 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 208 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 208 G C 1.325 176.329 174.900 0.173 0.000 1.146 208 G CA 0.666 45.881 45.100 0.192 0.000 0.769 208 G HN 0.499 nan 8.290 nan 0.000 0.547 209 N N 0.442 119.216 118.700 0.122 0.000 2.043 209 N HA -0.113 4.627 4.740 0.000 0.000 0.193 209 N C 2.186 177.767 175.510 0.119 0.000 1.037 209 N CA 1.613 54.712 53.050 0.081 0.000 0.851 209 N CB -0.079 38.443 38.487 0.058 0.000 1.027 209 N HN 0.208 nan 8.380 nan 0.000 0.422 210 E N -0.327 119.957 120.200 0.141 0.000 2.015 210 E HA -0.085 4.265 4.350 0.000 0.000 0.191 210 E C 2.071 178.735 176.600 0.107 0.000 0.991 210 E CA 1.335 57.812 56.400 0.130 0.000 0.802 210 E CB -1.109 28.698 29.700 0.180 0.000 0.759 210 E HN 0.382 nan 8.360 nan 0.000 0.447 211 T N 1.838 116.526 114.554 0.222 0.000 2.649 211 T HA -0.238 4.112 4.350 0.000 0.000 0.268 211 T C 1.675 176.363 174.700 -0.020 0.000 1.036 211 T CA 1.878 64.090 62.100 0.186 0.000 1.157 211 T CB -0.628 68.502 68.868 0.438 0.000 0.861 211 T HN 0.210 nan 8.240 nan 0.000 0.445 212 F N 1.908 121.820 119.950 -0.063 0.000 2.102 212 F HA -0.104 4.423 4.527 0.000 0.000 0.298 212 F C 2.261 177.925 175.800 -0.227 0.000 1.105 212 F CA 1.335 59.257 58.000 -0.130 0.000 1.239 212 F CB -0.105 38.852 39.000 -0.072 0.000 0.991 212 F HN 0.036 nan 8.300 nan 0.000 0.474 213 K N 0.074 120.553 120.400 0.131 0.000 2.057 213 K HA -0.173 4.147 4.320 0.000 0.000 0.207 213 K C 2.027 178.457 176.600 -0.284 0.000 1.049 213 K CA 1.207 57.488 56.287 -0.010 0.000 0.931 213 K CB -0.559 31.951 32.500 0.016 0.000 0.714 213 K HN 0.269 nan 8.250 nan 0.000 0.440 214 L N 1.471 122.461 121.223 -0.388 0.000 2.017 214 L HA -0.147 4.193 4.340 0.000 0.000 0.208 214 L C 2.360 178.627 176.870 -1.005 0.000 1.073 214 L CA 1.950 56.417 54.840 -0.621 0.000 0.745 214 L CB -1.274 40.345 42.059 -0.733 0.000 0.894 214 L HN 0.172 nan 8.230 nan 0.000 0.432 215 A N -0.753 121.286 122.820 -1.302 0.000 1.883 215 A HA -0.184 4.136 4.320 0.000 0.000 0.217 215 A C 2.318 179.286 177.584 -1.026 0.000 1.186 215 A CA 2.165 53.119 52.037 -1.805 0.000 0.624 215 A CB -0.926 17.321 19.000 -1.255 0.000 0.822 215 A HN 0.325 nan 8.150 nan 0.000 0.444 216 V N -0.133 119.326 119.914 -0.758 0.000 2.343 216 V HA -0.237 3.883 4.120 0.000 0.000 0.247 216 V C 2.670 178.518 176.094 -0.409 0.000 1.051 216 V CA 2.380 64.365 62.300 -0.526 0.000 1.036 216 V CB -0.858 30.707 31.823 -0.430 0.000 0.654 216 V HN 0.584 nan 8.190 nan 0.000 0.451 217 R N 0.401 120.647 120.500 -0.424 0.000 2.073 217 R HA -0.057 4.283 4.340 0.000 0.000 0.229 217 R C 2.184 178.258 176.300 -0.376 0.000 1.120 217 R CA 1.301 57.202 56.100 -0.332 0.000 0.967 217 R CB -0.513 29.616 30.300 -0.285 0.000 0.862 217 R HN 0.448 nan 8.270 nan 0.000 0.436 218 E N 0.370 120.220 120.200 -0.582 0.000 2.150 218 E HA -0.103 4.247 4.350 0.000 0.000 0.193 218 E C 1.961 178.279 176.600 -0.471 0.000 0.985 218 E CA 0.838 56.806 56.400 -0.720 0.000 0.814 218 E CB -0.113 28.719 29.700 -1.447 0.000 0.752 218 E HN 0.370 nan 8.360 nan 0.000 0.466 219 L N 0.424 121.417 121.223 -0.383 0.000 2.217 219 L HA -0.073 4.267 4.340 0.000 0.000 0.211 219 L C 2.239 179.056 176.870 -0.088 0.000 1.107 219 L CA 0.655 55.412 54.840 -0.139 0.000 0.783 219 L CB -0.077 41.891 42.059 -0.152 0.000 0.919 219 L HN -0.008 nan 8.230 nan 0.000 0.442 220 S N -0.583 115.030 115.700 -0.144 0.000 2.439 220 S HA -0.028 4.442 4.470 0.000 0.000 0.224 220 S C 1.649 176.210 174.600 -0.066 0.000 1.029 220 S CA 0.340 58.483 58.200 -0.095 0.000 0.946 220 S CB -0.082 63.050 63.200 -0.114 0.000 0.797 220 S HN 0.426 nan 8.310 nan 0.000 0.504 221 N N 1.575 120.226 118.700 -0.082 0.000 2.084 221 N HA -0.060 4.680 4.740 0.000 0.000 0.190 221 N C 1.756 177.276 175.510 0.018 0.000 1.030 221 N CA 0.914 53.941 53.050 -0.038 0.000 0.849 221 N CB -0.818 37.638 38.487 -0.051 0.000 1.012 221 N HN 0.210 nan 8.380 nan 0.000 0.423 222 V N 1.533 121.498 119.914 0.084 0.000 2.453 222 V HA -0.128 3.992 4.120 0.000 0.000 0.247 222 V C 2.284 178.411 176.094 0.054 0.000 1.048 222 V CA 1.261 63.661 62.300 0.167 0.000 1.049 222 V CB -0.282 31.791 31.823 0.416 0.000 0.672 222 V HN 0.215 nan 8.190 nan 0.000 0.457 223 V N -1.431 118.508 119.914 0.041 0.000 2.358 223 V HA -0.232 3.888 4.120 0.000 0.000 0.246 223 V C 2.380 178.458 176.094 -0.026 0.000 1.047 223 V CA 2.406 64.711 62.300 0.009 0.000 1.035 223 V CB -1.206 30.626 31.823 0.015 0.000 0.658 223 V HN 0.682 nan 8.190 nan 0.000 0.452 224 E N 0.645 120.831 120.200 -0.024 0.000 2.118 224 E HA -0.318 4.032 4.350 0.000 0.000 0.195 224 E C 2.305 178.879 176.600 -0.043 0.000 0.992 224 E CA 1.665 58.048 56.400 -0.028 0.000 0.804 224 E CB -0.173 29.513 29.700 -0.023 0.000 0.741 224 E HN 0.845 nan 8.360 nan 0.000 0.458 225 E N -0.544 119.620 120.200 -0.060 0.000 2.106 225 E HA -0.148 4.202 4.350 0.000 0.000 0.192 225 E C 1.706 178.145 176.600 -0.269 0.000 0.984 225 E CA 1.565 57.900 56.400 -0.108 0.000 0.806 225 E CB 0.078 29.738 29.700 -0.068 0.000 0.750 225 E HN 0.189 nan 8.360 nan 0.000 0.458 226 T N 1.022 115.391 114.554 -0.310 0.000 2.867 226 T HA -0.065 4.285 4.350 0.000 0.000 0.268 226 T C 1.773 176.422 174.700 -0.086 0.000 1.057 226 T CA 0.939 62.852 62.100 -0.313 0.000 1.136 226 T CB -0.005 68.782 68.868 -0.135 0.000 0.874 226 T HN 0.159 nan 8.240 nan 0.000 0.466 227 L N -0.153 121.040 121.223 -0.050 0.000 2.168 227 L HA 0.176 4.516 4.340 0.000 0.000 0.203 227 L C 2.387 179.258 176.870 0.001 0.000 1.078 227 L CA 0.538 55.374 54.840 -0.007 0.000 0.780 227 L CB -0.591 41.465 42.059 -0.004 0.000 0.939 227 L HN 0.167 nan 8.230 nan 0.000 0.451 228 L N 0.522 121.740 121.223 -0.008 0.000 1.956 228 L HA -0.247 4.093 4.340 0.000 0.000 0.216 228 L C 2.873 179.759 176.870 0.028 0.000 1.073 228 L CA 1.575 56.420 54.840 0.008 0.000 0.762 228 L CB -0.738 41.325 42.059 0.007 0.000 0.889 228 L HN 0.277 nan 8.230 nan 0.000 0.433 229 A N -0.864 121.980 122.820 0.040 0.000 2.139 229 A HA -0.200 4.120 4.320 0.000 0.000 0.221 229 A C 1.715 179.354 177.584 0.091 0.000 1.159 229 A CA 1.679 53.772 52.037 0.093 0.000 0.662 229 A CB -0.504 18.619 19.000 0.205 0.000 0.796 229 A HN 0.539 nan 8.150 nan 0.000 0.463 230 N N 0.060 118.802 118.700 0.070 0.000 2.275 230 N HA 0.012 4.752 4.740 0.000 0.000 0.236 230 N C -0.477 175.060 175.510 0.046 0.000 1.154 230 N CA -0.130 52.962 53.050 0.069 0.000 0.866 230 N CB -0.071 38.464 38.487 0.080 0.000 1.093 230 N HN 0.388 nan 8.380 nan 0.000 0.515 231 N N 1.183 119.906 118.700 0.037 0.000 2.678 231 N HA -0.218 4.522 4.740 0.000 0.000 0.268 231 N C -1.162 174.363 175.510 0.025 0.000 1.010 231 N CA 0.620 53.687 53.050 0.027 0.000 0.784 231 N CB -0.479 38.023 38.487 0.026 0.000 0.905 231 N HN 0.224 nan 8.380 nan 0.000 0.552 232 L N 0.403 121.640 121.223 0.022 0.000 2.283 232 L HA 0.528 4.868 4.340 0.000 0.000 0.259 232 L C -0.074 176.803 176.870 0.012 0.000 1.027 232 L CA -0.531 54.321 54.840 0.020 0.000 0.828 232 L CB 1.798 43.873 42.059 0.026 0.000 1.380 232 L HN 0.080 nan 8.230 nan 0.000 0.425 233 D N -0.784 119.621 120.400 0.009 0.000 2.350 233 D HA 0.324 4.964 4.640 0.000 0.000 0.245 233 D C 0.422 176.722 176.300 0.000 0.000 1.036 233 D CA -0.410 53.591 54.000 0.003 0.000 0.848 233 D CB 1.629 42.429 40.800 0.000 0.000 1.307 233 D HN 0.419 nan 8.370 nan 0.000 0.469 234 K N 1.404 121.801 120.400 -0.005 0.000 2.242 234 K HA -0.208 4.112 4.320 0.000 0.000 0.206 234 K C 1.304 177.896 176.600 -0.013 0.000 1.045 234 K CA 1.190 57.472 56.287 -0.008 0.000 0.930 234 K CB 0.114 32.606 32.500 -0.014 0.000 0.726 234 K HN 0.385 nan 8.250 nan 0.000 0.462 235 K N 0.621 121.012 120.400 -0.015 0.000 2.228 235 K HA -0.069 4.251 4.320 0.000 0.000 0.202 235 K C 1.412 178.000 176.600 -0.019 0.000 1.051 235 K CA 0.884 57.158 56.287 -0.022 0.000 0.960 235 K CB 0.105 32.593 32.500 -0.020 0.000 0.743 235 K HN 0.219 nan 8.250 nan 0.000 0.458 236 D N 1.287 121.684 120.400 -0.005 0.000 2.117 236 D HA -0.101 4.539 4.640 0.000 0.000 0.197 236 D C 0.864 177.170 176.300 0.009 0.000 0.987 236 D CA 0.731 54.734 54.000 0.005 0.000 0.829 236 D CB -0.035 40.775 40.800 0.016 0.000 0.961 236 D HN 0.124 nan 8.370 nan 0.000 0.460 237 L N 1.600 122.830 121.223 0.010 0.000 2.506 237 L HA -0.050 4.290 4.340 0.000 0.000 0.281 237 L C 1.335 178.196 176.870 -0.016 0.000 1.228 237 L CA 0.219 55.072 54.840 0.023 0.000 0.850 237 L CB 0.479 42.554 42.059 0.028 0.000 1.110 237 L HN -0.088 nan 8.230 nan 0.000 0.496 238 D N 0.658 121.061 120.400 0.005 0.000 2.463 238 D HA 0.067 4.707 4.640 0.000 0.000 0.237 238 D C -0.387 175.741 176.300 -0.286 0.000 1.013 238 D CA 0.830 54.752 54.000 -0.131 0.000 0.910 238 D CB 0.500 41.292 40.800 -0.012 0.000 1.080 238 D HN 0.403 nan 8.370 nan 0.000 0.498 239 W N 1.006 122.317 121.300 0.019 0.000 2.957 239 W HA 0.418 5.079 4.660 0.000 0.000 0.336 239 W C -1.032 175.496 176.519 0.015 0.000 1.087 239 W CA -0.872 56.478 57.345 0.009 0.000 1.235 239 W CB 1.566 31.024 29.460 -0.003 0.000 1.399 239 W HN -0.268 nan 8.180 nan 0.000 0.480 240 L N 4.523 125.920 121.223 0.291 0.000 2.264 240 L HA 0.638 4.978 4.340 0.000 0.000 0.289 240 L C -0.751 176.234 176.870 0.191 0.000 1.044 240 L CA -0.556 54.399 54.840 0.193 0.000 0.807 240 L CB 1.068 43.200 42.059 0.123 0.000 1.192 240 L HN 0.217 nan 8.230 nan 0.000 0.425 241 V N 8.211 128.210 119.914 0.141 0.000 2.275 241 V HA 0.480 4.600 4.120 0.000 0.000 0.272 241 V C -2.155 174.007 176.094 0.113 0.000 1.028 241 V CA -1.063 61.291 62.300 0.091 0.000 0.810 241 V CB 0.956 32.802 31.823 0.039 0.000 1.043 241 V HN 0.712 nan 8.190 nan 0.000 0.453 242 P HA 0.293 nan 4.420 nan 0.000 0.287 242 P C -0.439 176.970 177.300 0.181 0.000 1.290 242 P CA -0.715 62.468 63.100 0.138 0.000 0.889 242 P CB 1.044 32.800 31.700 0.094 0.000 1.190 243 H N 0.993 120.128 119.070 0.109 0.000 2.972 243 H HA -0.033 4.523 4.556 0.000 0.000 0.343 243 H C -0.264 175.106 175.328 0.069 0.000 1.054 243 H CA 0.173 56.286 56.048 0.109 0.000 1.412 243 H CB 0.622 30.474 29.762 0.150 0.000 1.385 243 H HN 0.202 nan 8.280 nan 0.000 0.600 244 Q N 3.873 123.634 119.800 -0.064 0.000 3.008 244 Q HA 0.256 4.596 4.340 0.000 0.000 0.307 244 Q C 0.251 176.024 176.000 -0.380 0.000 1.273 244 Q CA 0.093 55.802 55.803 -0.156 0.000 1.091 244 Q CB 0.698 29.433 28.738 -0.005 0.000 1.393 244 Q HN 0.682 nan 8.270 nan 0.000 0.521 245 A N 1.431 123.885 122.820 -0.609 0.000 1.887 245 A HA 0.151 4.471 4.320 0.000 0.000 0.210 245 A C 0.694 178.140 177.584 -0.229 0.000 1.221 245 A CA 0.501 52.247 52.037 -0.486 0.000 0.635 245 A CB 0.396 19.114 19.000 -0.470 0.000 0.881 245 A HN 0.510 nan 8.150 nan 0.000 0.456 246 N N -0.993 117.609 118.700 -0.163 0.000 2.371 246 N HA 0.182 4.922 4.740 0.000 0.000 0.280 246 N C -0.214 175.268 175.510 -0.046 0.000 1.084 246 N CA -0.480 52.531 53.050 -0.064 0.000 0.892 246 N CB 1.626 40.145 38.487 0.054 0.000 1.653 246 N HN -0.010 nan 8.380 nan 0.000 0.480 247 L N 4.132 125.334 121.223 -0.035 0.000 2.083 247 L HA 0.067 4.407 4.340 0.000 0.000 0.209 247 L C 2.382 179.249 176.870 -0.005 0.000 1.083 247 L CA 1.721 56.541 54.840 -0.033 0.000 0.752 247 L CB -0.492 41.541 42.059 -0.042 0.000 0.899 247 L HN 0.655 nan 8.230 nan 0.000 0.433 248 R N -0.549 119.981 120.500 0.051 0.000 2.094 248 R HA -0.185 4.155 4.340 0.000 0.000 0.239 248 R C 2.173 178.515 176.300 0.069 0.000 1.137 248 R CA 2.059 58.232 56.100 0.123 0.000 0.943 248 R CB -0.468 30.005 30.300 0.288 0.000 0.850 248 R HN 0.307 nan 8.270 nan 0.000 0.433 249 I N 0.624 121.172 120.570 -0.036 0.000 2.069 249 I HA -0.346 3.824 4.170 0.000 0.000 0.237 249 I C 2.352 178.379 176.117 -0.150 0.000 1.053 249 I CA 1.794 62.929 61.300 -0.275 0.000 1.311 249 I CB -1.019 36.769 38.000 -0.353 0.000 1.030 249 I HN 0.226 nan 8.210 nan 0.000 0.398 250 I N 0.734 121.246 120.570 -0.097 0.000 2.143 250 I HA -0.384 3.786 4.170 0.000 0.000 0.245 250 I C 2.543 178.635 176.117 -0.042 0.000 1.068 250 I CA 2.161 63.428 61.300 -0.055 0.000 1.326 250 I CB -0.661 37.318 38.000 -0.035 0.000 1.028 250 I HN 0.344 nan 8.210 nan 0.000 0.412 251 T N 0.508 115.040 114.554 -0.036 0.000 2.821 251 T HA -0.093 4.257 4.350 0.000 0.000 0.267 251 T C 2.052 176.731 174.700 -0.035 0.000 1.046 251 T CA 1.187 63.271 62.100 -0.027 0.000 1.139 251 T CB -0.353 68.503 68.868 -0.019 0.000 0.871 251 T HN 0.506 nan 8.240 nan 0.000 0.454 252 A N 1.636 124.427 122.820 -0.048 0.000 1.917 252 A HA -0.190 4.130 4.320 0.000 0.000 0.219 252 A C 2.499 180.040 177.584 -0.071 0.000 1.182 252 A CA 2.265 54.264 52.037 -0.064 0.000 0.633 252 A CB -1.219 17.718 19.000 -0.105 0.000 0.819 252 A HN 0.520 nan 8.150 nan 0.000 0.448 253 T N -0.312 114.199 114.554 -0.072 0.000 2.978 253 T HA 0.217 4.567 4.350 0.000 0.000 0.262 253 T C 2.130 176.812 174.700 -0.030 0.000 1.063 253 T CA 0.978 63.045 62.100 -0.055 0.000 1.140 253 T CB -0.254 68.588 68.868 -0.044 0.000 0.886 253 T HN 0.577 nan 8.240 nan 0.000 0.470 254 A N 1.632 124.436 122.820 -0.025 0.000 2.015 254 A HA -0.019 4.301 4.320 0.000 0.000 0.219 254 A C 2.235 179.804 177.584 -0.026 0.000 1.163 254 A CA 1.409 53.435 52.037 -0.018 0.000 0.646 254 A CB -0.404 18.587 19.000 -0.015 0.000 0.806 254 A HN 0.426 nan 8.150 nan 0.000 0.448 255 K N -0.234 120.147 120.400 -0.031 0.000 2.044 255 K HA -0.145 4.175 4.320 0.000 0.000 0.204 255 K C 2.146 178.727 176.600 -0.033 0.000 1.049 255 K CA 1.507 57.775 56.287 -0.032 0.000 0.945 255 K CB -0.136 32.344 32.500 -0.033 0.000 0.724 255 K HN 0.217 nan 8.250 nan 0.000 0.440 256 K N 1.371 121.748 120.400 -0.038 0.000 2.044 256 K HA -0.113 4.207 4.320 0.000 0.000 0.210 256 K C 1.787 178.369 176.600 -0.028 0.000 1.049 256 K CA 1.534 57.799 56.287 -0.037 0.000 0.927 256 K CB -0.380 32.092 32.500 -0.047 0.000 0.713 256 K HN 0.215 nan 8.250 nan 0.000 0.443 257 L N 0.738 121.947 121.223 -0.024 0.000 2.465 257 L HA 0.006 4.346 4.340 0.000 0.000 0.224 257 L C -0.144 176.712 176.870 -0.022 0.000 1.145 257 L CA 0.433 55.262 54.840 -0.018 0.000 0.834 257 L CB -0.627 41.427 42.059 -0.009 0.000 0.944 257 L HN 0.325 nan 8.230 nan 0.000 0.451 258 E N 0.860 121.045 120.200 -0.026 0.000 2.369 258 E HA -0.207 4.143 4.350 0.000 0.000 0.165 258 E C -0.371 176.208 176.600 -0.034 0.000 1.622 258 E CA 0.406 56.789 56.400 -0.029 0.000 0.660 258 E CB -0.802 28.882 29.700 -0.027 0.000 1.085 258 E HN 0.389 nan 8.360 nan 0.000 0.346 259 M N 0.931 120.509 119.600 -0.036 0.000 2.457 259 M HA 0.261 4.741 4.480 0.000 0.000 0.300 259 M C -0.267 176.003 176.300 -0.050 0.000 1.141 259 M CA -0.937 54.334 55.300 -0.048 0.000 0.901 259 M CB 1.885 34.460 32.600 -0.042 0.000 1.687 259 M HN 0.062 nan 8.290 nan 0.000 0.449 260 D N 1.849 122.208 120.400 -0.067 0.000 2.424 260 D HA 0.105 4.745 4.640 0.000 0.000 0.244 260 D C 1.086 177.352 176.300 -0.056 0.000 1.134 260 D CA -0.045 53.918 54.000 -0.063 0.000 0.881 260 D CB 0.941 41.694 40.800 -0.078 0.000 1.191 260 D HN 0.492 nan 8.370 nan 0.000 0.445 261 M N 2.034 121.615 119.600 -0.033 0.000 2.539 261 M HA -0.115 4.365 4.480 0.000 0.000 0.261 261 M C 1.853 178.154 176.300 0.002 0.000 1.069 261 M CA 0.751 56.046 55.300 -0.009 0.000 1.081 261 M CB -1.162 31.433 32.600 -0.007 0.000 1.412 261 M HN 0.492 nan 8.290 nan 0.000 0.482 262 S N 0.490 116.171 115.700 -0.033 0.000 2.489 262 S HA -0.118 4.352 4.470 0.000 0.000 0.228 262 S C 1.323 175.860 174.600 -0.106 0.000 0.995 262 S CA 0.265 58.446 58.200 -0.031 0.000 0.934 262 S CB -0.366 62.802 63.200 -0.054 0.000 0.771 262 S HN 0.743 nan 8.310 nan 0.000 0.522 263 Q N 0.542 120.218 119.800 -0.206 0.000 2.186 263 Q HA 0.508 4.848 4.340 0.000 0.000 0.241 263 Q C -0.621 175.353 176.000 -0.044 0.000 0.849 263 Q CA -0.393 55.103 55.803 -0.512 0.000 1.053 263 Q CB 0.382 28.739 28.738 -0.635 0.000 1.146 263 Q HN 0.322 nan 8.270 nan 0.000 0.475 264 V N 0.722 120.740 119.914 0.173 0.000 2.715 264 V HA 0.356 4.476 4.120 0.000 0.000 0.310 264 V C -0.196 176.076 176.094 0.296 0.000 1.054 264 V CA -0.988 61.463 62.300 0.251 0.000 0.928 264 V CB 2.233 34.121 31.823 0.108 0.000 1.007 264 V HN 0.129 nan 8.190 nan 0.000 0.437 265 V N 4.449 124.488 119.914 0.209 0.000 2.348 265 V HA 0.376 4.496 4.120 0.000 0.000 0.270 265 V C -0.203 175.912 176.094 0.036 0.000 1.037 265 V CA -0.332 62.016 62.300 0.079 0.000 0.872 265 V CB 1.337 33.137 31.823 -0.038 0.000 1.002 265 V HN 0.585 nan 8.190 nan 0.000 0.464 266 V N 4.585 124.508 119.914 0.015 0.000 2.417 266 V HA 0.490 4.610 4.120 0.000 0.000 0.291 266 V C 0.847 176.906 176.094 -0.058 0.000 1.024 266 V CA 0.161 62.451 62.300 -0.016 0.000 0.861 266 V CB 1.692 33.504 31.823 -0.018 0.000 0.985 266 V HN 0.961 nan 8.190 nan 0.000 0.436 267 T N 0.790 115.302 114.554 -0.071 0.000 3.087 267 T HA 0.072 4.422 4.350 0.000 0.000 0.283 267 T C 1.254 175.853 174.700 -0.169 0.000 0.956 267 T CA 0.298 62.309 62.100 -0.148 0.000 0.894 267 T CB 0.035 68.860 68.868 -0.072 0.000 1.160 267 T HN 0.418 nan 8.240 nan 0.000 0.532 268 L N 1.317 122.484 121.223 -0.093 0.000 2.275 268 L HA 0.190 4.530 4.340 0.000 0.000 0.215 268 L C 1.944 178.758 176.870 -0.093 0.000 1.119 268 L CA 1.713 56.509 54.840 -0.072 0.000 0.790 268 L CB -1.138 40.878 42.059 -0.073 0.000 0.919 268 L HN 0.240 nan 8.230 nan 0.000 0.443 269 D N 1.745 122.074 120.400 -0.118 0.000 2.218 269 D HA -0.268 4.372 4.640 0.000 0.000 0.204 269 D C 1.649 177.872 176.300 -0.128 0.000 0.976 269 D CA 1.949 55.884 54.000 -0.109 0.000 0.853 269 D CB -0.144 40.592 40.800 -0.107 0.000 0.939 269 D HN 0.792 nan 8.370 nan 0.000 0.481 270 K N -1.313 118.953 120.400 -0.224 0.000 2.425 270 K HA 0.099 4.419 4.320 0.000 0.000 0.201 270 K C 1.099 177.597 176.600 -0.171 0.000 1.128 270 K CA -0.213 55.905 56.287 -0.283 0.000 1.000 270 K CB 0.032 32.235 32.500 -0.496 0.000 0.961 270 K HN 0.177 nan 8.250 nan 0.000 0.555 271 Y N 0.876 121.158 120.300 -0.031 0.000 2.471 271 Y HA 0.382 4.932 4.550 0.000 0.000 0.249 271 Y C 0.910 176.803 175.900 -0.010 0.000 1.116 271 Y CA -0.570 57.517 58.100 -0.022 0.000 1.240 271 Y CB 1.154 39.598 38.460 -0.026 0.000 1.251 271 Y HN 0.252 nan 8.280 nan 0.000 0.527 272 A N 1.732 124.607 122.820 0.093 0.000 5.949 272 A HA -0.349 3.971 4.320 0.000 0.000 0.275 272 A C -0.050 177.554 177.584 0.032 0.000 2.055 272 A CA 0.996 53.049 52.037 0.027 0.000 0.713 272 A CB -1.439 17.583 19.000 0.036 0.000 1.146 272 A HN 0.461 nan 8.150 nan 0.000 0.370 273 N N 1.560 120.250 118.700 -0.018 0.000 2.500 273 N HA 0.346 5.086 4.740 0.000 0.000 0.236 273 N C 0.221 175.849 175.510 0.196 0.000 1.022 273 N CA 0.319 53.383 53.050 0.023 0.000 0.935 273 N CB -0.406 37.946 38.487 -0.225 0.000 1.147 273 N HN 0.515 nan 8.380 nan 0.000 0.512 274 N N 1.533 120.352 118.700 0.199 0.000 2.449 274 N HA -0.003 4.737 4.740 0.000 0.000 0.191 274 N C 0.337 175.972 175.510 0.209 0.000 1.161 274 N CA -0.099 53.059 53.050 0.180 0.000 0.863 274 N CB 0.268 38.819 38.487 0.107 0.000 0.980 274 N HN 0.458 nan 8.380 nan 0.000 0.458 275 S N 0.543 116.424 115.700 0.301 0.000 4.050 275 S HA -0.410 4.060 4.470 0.000 0.000 0.602 275 S C 1.736 176.410 174.600 0.125 0.000 2.030 275 S CA 1.077 59.425 58.200 0.246 0.000 4.208 275 S CB -1.401 61.926 63.200 0.210 0.000 0.290 275 S HN 0.517 nan 8.310 nan 0.000 0.615 276 A N 1.007 123.881 122.820 0.089 0.000 1.986 276 A HA 0.094 4.414 4.320 0.000 0.000 0.220 276 A C 2.273 179.909 177.584 0.088 0.000 1.171 276 A CA 2.789 54.884 52.037 0.096 0.000 0.640 276 A CB -1.199 17.865 19.000 0.107 0.000 0.811 276 A HN 1.616 nan 8.150 nan 0.000 0.451 277 A N -1.672 121.181 122.820 0.055 0.000 2.239 277 A HA 0.097 4.417 4.320 0.000 0.000 0.209 277 A C 2.021 179.582 177.584 -0.038 0.000 1.171 277 A CA 1.754 53.779 52.037 -0.021 0.000 0.768 277 A CB -0.950 18.048 19.000 -0.003 0.000 0.790 277 A HN 0.470 nan 8.150 nan 0.000 0.478 278 T N -1.108 113.477 114.554 0.052 0.000 2.701 278 T HA -0.098 4.252 4.350 0.000 0.000 0.263 278 T C 1.792 176.520 174.700 0.046 0.000 1.040 278 T CA 1.997 64.170 62.100 0.121 0.000 1.147 278 T CB -0.228 68.844 68.868 0.342 0.000 0.865 278 T HN 0.133 nan 8.240 nan 0.000 0.426 279 V N 3.267 123.188 119.914 0.012 0.000 2.379 279 V HA -0.018 4.102 4.120 0.000 0.000 0.245 279 V C -0.437 175.509 176.094 -0.246 0.000 1.044 279 V CA 1.645 63.925 62.300 -0.033 0.000 1.036 279 V CB -1.223 30.669 31.823 0.115 0.000 0.664 279 V HN 0.481 nan 8.190 nan 0.000 0.453 280 P HA -0.092 nan 4.420 nan 0.000 0.217 280 P C 1.869 178.972 177.300 -0.329 0.000 1.150 280 P CA 1.348 64.021 63.100 -0.712 0.000 0.832 280 P CB -0.032 30.975 31.700 -1.154 0.000 0.787 281 V N 0.783 120.561 119.914 -0.225 0.000 2.307 281 V HA -0.207 3.913 4.120 0.000 0.000 0.245 281 V C 2.834 178.882 176.094 -0.078 0.000 1.045 281 V CA 2.119 64.346 62.300 -0.121 0.000 1.024 281 V CB -1.711 30.067 31.823 -0.074 0.000 0.651 281 V HN 0.105 nan 8.190 nan 0.000 0.449 282 A N 0.334 123.115 122.820 -0.066 0.000 1.841 282 A HA -0.241 4.079 4.320 0.000 0.000 0.216 282 A C 2.196 179.700 177.584 -0.133 0.000 1.199 282 A CA 2.269 54.268 52.037 -0.063 0.000 0.621 282 A CB -0.894 18.085 19.000 -0.036 0.000 0.835 282 A HN 0.438 nan 8.150 nan 0.000 0.445 283 L N 0.461 121.590 121.223 -0.157 0.000 2.030 283 L HA -0.298 4.042 4.340 0.000 0.000 0.222 283 L C 2.019 178.750 176.870 -0.231 0.000 1.082 283 L CA 3.180 57.892 54.840 -0.212 0.000 0.785 283 L CB -0.879 41.075 42.059 -0.176 0.000 0.895 283 L HN 0.595 nan 8.230 nan 0.000 0.439 284 D N -1.110 119.185 120.400 -0.176 0.000 2.097 284 D HA -0.214 4.426 4.640 0.000 0.000 0.195 284 D C 2.010 178.231 176.300 -0.131 0.000 0.989 284 D CA 1.644 55.559 54.000 -0.143 0.000 0.827 284 D CB -0.123 40.613 40.800 -0.107 0.000 0.966 284 D HN 0.582 nan 8.370 nan 0.000 0.456 285 E N -0.309 119.826 120.200 -0.109 0.000 2.153 285 E HA -0.159 4.191 4.350 0.000 0.000 0.194 285 E C 2.023 178.539 176.600 -0.141 0.000 0.988 285 E CA 0.852 57.200 56.400 -0.087 0.000 0.811 285 E CB -0.116 29.562 29.700 -0.036 0.000 0.746 285 E HN 0.401 nan 8.360 nan 0.000 0.466 286 A N 0.980 123.667 122.820 -0.223 0.000 1.930 286 A HA -0.074 4.246 4.320 0.000 0.000 0.215 286 A C 2.107 179.487 177.584 -0.341 0.000 1.176 286 A CA 0.594 52.426 52.037 -0.342 0.000 0.632 286 A CB -0.289 18.396 19.000 -0.525 0.000 0.819 286 A HN 0.095 nan 8.150 nan 0.000 0.445 287 I N -0.983 119.398 120.570 -0.315 0.000 2.202 287 I HA -0.209 3.961 4.170 0.000 0.000 0.242 287 I C 2.673 178.729 176.117 -0.101 0.000 1.091 287 I CA 1.199 62.351 61.300 -0.246 0.000 1.368 287 I CB -0.303 37.529 38.000 -0.280 0.000 1.058 287 I HN 0.258 nan 8.210 nan 0.000 0.410 288 R N 0.790 121.237 120.500 -0.087 0.000 2.189 288 R HA -0.142 4.198 4.340 0.000 0.000 0.218 288 R C 1.353 177.634 176.300 -0.032 0.000 1.074 288 R CA 1.413 57.490 56.100 -0.039 0.000 0.991 288 R CB -0.182 30.096 30.300 -0.036 0.000 0.883 288 R HN 0.520 nan 8.270 nan 0.000 0.457 289 D N -1.775 118.594 120.400 -0.053 0.000 2.349 289 D HA 0.068 4.708 4.640 0.000 0.000 0.214 289 D C 1.045 177.333 176.300 -0.021 0.000 1.063 289 D CA 0.728 54.708 54.000 -0.034 0.000 0.847 289 D CB 0.601 41.377 40.800 -0.040 0.000 0.933 289 D HN 0.180 nan 8.370 nan 0.000 0.513 290 G N 0.541 109.323 108.800 -0.030 0.000 2.179 290 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 290 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 290 G C 1.209 176.123 174.900 0.023 0.000 0.990 290 G CA 0.182 45.288 45.100 0.009 0.000 0.646 290 G HN 0.356 nan 8.290 nan 0.000 0.517 291 R N -0.104 120.364 120.500 -0.053 0.000 2.055 291 R HA 0.263 4.603 4.340 0.000 0.000 0.228 291 R C 1.411 177.662 176.300 -0.081 0.000 1.143 291 R CA 1.158 57.244 56.100 -0.023 0.000 0.945 291 R CB -0.074 30.053 30.300 -0.289 0.000 0.841 291 R HN 0.476 nan 8.270 nan 0.000 0.429 292 I N 2.421 122.731 120.570 -0.433 0.000 2.379 292 I HA 0.019 4.189 4.170 0.000 0.000 0.290 292 I C -0.021 176.103 176.117 0.012 0.000 1.063 292 I CA -0.018 61.036 61.300 -0.409 0.000 1.351 292 I CB 0.731 38.297 38.000 -0.724 0.000 1.410 292 I HN 0.204 nan 8.210 nan 0.000 0.505 293 Q N 5.422 125.366 119.800 0.241 0.000 2.266 293 Q HA 0.423 4.763 4.340 0.000 0.000 0.261 293 Q C -0.277 175.976 176.000 0.423 0.000 0.985 293 Q CA -1.152 54.833 55.803 0.303 0.000 0.873 293 Q CB 2.081 30.954 28.738 0.226 0.000 1.306 293 Q HN 0.438 nan 8.270 nan 0.000 0.447 294 R N -0.299 120.368 120.500 0.278 0.000 2.758 294 R HA 0.168 4.508 4.340 0.000 0.000 0.263 294 R C 1.253 177.608 176.300 0.093 0.000 1.010 294 R CA 2.063 58.178 56.100 0.025 0.000 1.114 294 R CB -0.207 29.988 30.300 -0.175 0.000 0.985 294 R HN 0.949 nan 8.270 nan 0.000 0.439 295 G N 0.996 109.833 108.800 0.062 0.000 2.363 295 G HA2 -0.337 3.623 3.960 0.000 0.000 0.238 295 G HA3 -0.337 3.623 3.960 0.000 0.000 0.238 295 G C 0.074 175.059 174.900 0.141 0.000 1.062 295 G CA 0.308 45.458 45.100 0.082 0.000 0.629 295 G HN 0.582 nan 8.290 nan 0.000 0.514 296 Q N -0.143 119.787 119.800 0.217 0.000 2.454 296 Q HA 0.535 4.875 4.340 0.000 0.000 0.247 296 Q C -0.211 175.932 176.000 0.238 0.000 1.028 296 Q CA -0.245 55.702 55.803 0.240 0.000 0.910 296 Q CB 0.998 29.945 28.738 0.349 0.000 1.276 296 Q HN 0.420 nan 8.270 nan 0.000 0.489 297 L N 2.466 123.812 121.223 0.204 0.000 2.296 297 L HA 0.373 4.713 4.340 0.000 0.000 0.286 297 L C -1.653 175.337 176.870 0.201 0.000 1.023 297 L CA -0.291 54.652 54.840 0.171 0.000 0.812 297 L CB 0.978 43.106 42.059 0.115 0.000 1.223 297 L HN 0.402 nan 8.230 nan 0.000 0.421 298 L N 5.513 126.847 121.223 0.185 0.000 2.331 298 L HA 0.548 4.888 4.340 0.000 0.000 0.275 298 L C -0.772 176.189 176.870 0.150 0.000 1.022 298 L CA -0.372 54.576 54.840 0.181 0.000 0.812 298 L CB 1.754 43.892 42.059 0.132 0.000 1.257 298 L HN 0.451 nan 8.230 nan 0.000 0.435 299 L N 4.617 125.932 121.223 0.152 0.000 2.372 299 L HA 0.533 4.873 4.340 0.000 0.000 0.273 299 L C -1.093 175.862 176.870 0.141 0.000 0.989 299 L CA -0.277 54.644 54.840 0.135 0.000 0.841 299 L CB 1.287 43.415 42.059 0.116 0.000 1.225 299 L HN 0.493 nan 8.230 nan 0.000 0.414 300 L N 4.466 125.779 121.223 0.150 0.000 2.360 300 L HA 0.680 5.020 4.340 0.000 0.000 0.271 300 L C 0.018 176.997 176.870 0.183 0.000 1.057 300 L CA -0.530 54.411 54.840 0.169 0.000 0.803 300 L CB 1.833 44.011 42.059 0.198 0.000 1.207 300 L HN 0.570 nan 8.230 nan 0.000 0.445 301 E N 1.861 122.183 120.200 0.202 0.000 2.390 301 E HA 0.783 5.133 4.350 0.000 0.000 0.280 301 E C -2.286 174.473 176.600 0.265 0.000 0.992 301 E CA -0.722 55.814 56.400 0.227 0.000 0.790 301 E CB 2.664 32.480 29.700 0.193 0.000 1.248 301 E HN 0.747 nan 8.360 nan 0.000 0.447 302 A N 2.262 125.269 122.820 0.312 0.000 2.599 302 A HA 0.674 4.994 4.320 0.000 0.000 0.294 302 A C -2.204 175.637 177.584 0.429 0.000 1.055 302 A CA -0.665 51.569 52.037 0.329 0.000 0.683 302 A CB 1.018 20.137 19.000 0.199 0.000 1.278 302 A HN 0.497 nan 8.150 nan 0.000 0.412 303 F N 0.710 120.822 119.950 0.269 0.000 2.563 303 F HA 0.832 5.359 4.527 0.000 0.000 0.316 303 F C 0.350 176.312 175.800 0.270 0.000 1.076 303 F CA 0.604 58.785 58.000 0.302 0.000 0.921 303 F CB 2.320 41.423 39.000 0.173 0.000 1.209 303 F HN 1.210 nan 8.300 nan 0.000 0.462 304 G N 1.522 110.116 108.800 -0.344 0.000 2.608 304 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 304 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 304 G C -0.959 173.921 174.900 -0.033 0.000 1.425 304 G CA -0.345 44.719 45.100 -0.060 0.000 0.787 304 G HN 0.971 nan 8.290 nan 0.000 0.484 305 G N -1.667 107.166 108.800 0.056 0.000 2.554 305 G HA2 0.549 4.509 3.960 0.000 0.000 0.238 305 G HA3 0.549 4.509 3.960 0.000 0.000 0.238 305 G C 0.953 175.772 174.900 -0.136 0.000 1.259 305 G CA 0.993 46.053 45.100 -0.067 0.000 0.843 305 G HN 2.002 nan 8.290 nan 0.000 0.582 306 G N 0.228 108.866 108.800 -0.270 0.000 3.957 306 G HA2 -0.124 3.836 3.960 0.000 0.000 0.131 306 G HA3 -0.124 3.836 3.960 0.000 0.000 0.131 306 G C -0.021 174.770 174.900 -0.181 0.000 2.236 306 G CA -0.523 44.480 45.100 -0.162 0.000 1.096 306 G HN 0.617 nan 8.290 nan 0.000 0.322 307 W N 2.704 124.048 121.300 0.074 0.000 2.202 307 W HA 0.554 5.214 4.660 0.000 0.000 0.332 307 W C 0.738 177.292 176.519 0.058 0.000 1.263 307 W CA 0.690 58.066 57.345 0.051 0.000 1.223 307 W CB 1.227 30.807 29.460 0.200 0.000 1.128 307 W HN 0.498 nan 8.180 nan 0.000 0.573 308 T N -0.416 114.260 114.554 0.204 0.000 2.896 308 T HA 0.792 5.142 4.350 0.000 0.000 0.297 308 T C -1.302 173.554 174.700 0.261 0.000 1.108 308 T CA -0.983 61.174 62.100 0.095 0.000 1.004 308 T CB 1.745 70.472 68.868 -0.235 0.000 1.159 308 T HN 0.743 nan 8.240 nan 0.000 0.499 309 W N -0.634 120.753 121.300 0.146 0.000 3.064 309 W HA 0.733 5.393 4.660 0.000 0.000 0.328 309 W C -0.950 175.786 176.519 0.361 0.000 1.210 309 W CA -0.701 56.783 57.345 0.232 0.000 1.178 309 W CB 0.525 30.196 29.460 0.352 0.000 1.416 309 W HN 1.204 nan 8.180 nan 0.000 0.568 310 G N 0.596 109.675 108.800 0.465 0.000 2.523 310 G HA2 0.673 4.633 3.960 0.000 0.000 0.291 310 G HA3 0.673 4.633 3.960 0.000 0.000 0.291 310 G C -1.368 173.718 174.900 0.310 0.000 1.450 310 G CA -0.300 44.984 45.100 0.307 0.000 0.790 310 G HN 1.422 nan 8.290 nan 0.000 0.496 311 S N -1.491 114.366 115.700 0.261 0.000 2.667 311 S HA 0.955 5.425 4.470 0.000 0.000 0.292 311 S C -0.527 174.194 174.600 0.202 0.000 1.126 311 S CA -0.202 58.138 58.200 0.233 0.000 0.881 311 S CB 2.079 65.409 63.200 0.217 0.000 1.132 311 S HN 2.415 nan 8.310 nan 0.000 0.492 312 A N 0.787 123.713 122.820 0.178 0.000 2.456 312 A HA 0.645 4.965 4.320 0.000 0.000 0.288 312 A C -1.279 176.395 177.584 0.149 0.000 1.042 312 A CA -0.574 51.553 52.037 0.149 0.000 0.738 312 A CB 1.032 20.087 19.000 0.092 0.000 1.266 312 A HN 1.018 nan 8.150 nan 0.000 0.407 313 L N 3.209 124.525 121.223 0.154 0.000 2.313 313 L HA 0.629 4.969 4.340 0.000 0.000 0.282 313 L C -0.845 176.096 176.870 0.119 0.000 1.092 313 L CA 0.318 55.237 54.840 0.133 0.000 0.831 313 L CB 1.056 43.194 42.059 0.132 0.000 1.159 313 L HN 0.449 nan 8.230 nan 0.000 0.442 314 V N 5.830 125.819 119.914 0.125 0.000 2.524 314 V HA 0.414 4.534 4.120 0.000 0.000 0.297 314 V C -0.169 176.018 176.094 0.154 0.000 1.035 314 V CA -0.776 61.603 62.300 0.131 0.000 0.867 314 V CB 1.608 33.513 31.823 0.137 0.000 1.004 314 V HN 0.733 nan 8.190 nan 0.000 0.426 315 R N 4.077 124.663 120.500 0.144 0.000 2.242 315 R HA 0.356 4.696 4.340 0.000 0.000 0.334 315 R C -0.327 176.101 176.300 0.213 0.000 1.071 315 R CA -0.276 55.920 56.100 0.159 0.000 0.922 315 R CB 0.306 30.670 30.300 0.107 0.000 1.023 315 R HN 0.548 nan 8.270 nan 0.000 0.458 316 F N 0.000 119.989 119.950 0.065 0.000 2.286 316 F HA 0.000 4.527 4.527 0.000 0.000 0.279 316 F CA 0.000 58.030 58.000 0.050 0.000 1.383 316 F CB 0.000 39.028 39.000 0.046 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574