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 1lqg_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANELTWHDVL AEEKQQPYFL NTLQTVASER QSGVTIYPPQ KDVFNAFRFT DATA SEQUENCE ELGDVKVVIL GQDPYHGPGQ AHGLAFSVRP GIAIPPSLLN MYKELENTIP DATA SEQUENCE GFTRPNHGYL ESWARQGVLL LNTVLTVRAG QAHSHASLGW ETFTDKVISL DATA SEQUENCE INQHREGVVF LLWGSHAQKK GAIIDKQRHH VLKAPHPSPL SAHRGFFGCN DATA SEQUENCE HFVLANQWLE QRGETPIDWM PVLP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.633 177.584 0.081 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 N N -0.361 118.341 118.700 0.004 0.000 2.240 3 N HA 0.645 5.387 4.740 0.004 0.000 0.302 3 N C -0.183 175.323 175.510 -0.006 0.000 1.106 3 N CA 0.626 53.693 53.050 0.030 0.000 0.778 3 N CB 3.199 41.697 38.487 0.019 0.000 1.431 3 N HN 0.404 nan 8.380 nan 0.000 0.479 4 E N 0.357 120.574 120.200 0.028 0.000 2.553 4 E HA -0.003 4.349 4.350 0.004 0.000 0.213 4 E C -1.683 174.945 176.600 0.046 0.000 1.146 4 E CA 0.303 56.709 56.400 0.009 0.000 1.600 4 E CB -0.798 28.878 29.700 -0.040 0.000 1.830 4 E HN 0.469 nan 8.360 nan 0.000 0.634 5 L N -0.127 121.123 121.223 0.045 0.000 3.045 5 L HA 0.328 4.671 4.340 0.004 0.000 0.258 5 L C 0.440 177.281 176.870 -0.048 0.000 1.176 5 L CA 0.825 55.700 54.840 0.058 0.000 1.043 5 L CB -0.776 41.284 42.059 0.001 0.000 1.234 5 L HN 0.821 nan 8.230 nan 0.000 0.651 6 T N -0.875 113.697 114.554 0.031 0.000 4.341 6 T HA -0.068 4.284 4.350 0.004 0.000 0.204 6 T C 0.714 175.360 174.700 -0.090 0.000 1.078 6 T CA 2.268 64.353 62.100 -0.026 0.000 1.921 6 T CB -0.120 68.733 68.868 -0.025 0.000 1.129 6 T HN 0.533 nan 8.240 nan 0.000 0.308 7 W N -0.111 121.288 121.300 0.165 0.000 1.197 7 W HA 0.225 4.888 4.660 0.005 0.000 0.197 7 W C 1.252 177.817 176.519 0.075 0.000 0.758 7 W CA -0.169 57.231 57.345 0.092 0.000 1.092 7 W CB 0.382 29.891 29.460 0.082 0.000 0.854 7 W HN 0.838 nan 8.180 nan 0.000 0.413 8 H N -1.985 117.159 119.070 0.124 0.000 2.526 8 H HA 0.161 4.720 4.556 0.004 0.000 0.274 8 H C 0.201 175.546 175.328 0.029 0.000 0.999 8 H CA -0.001 56.079 56.048 0.053 0.000 1.157 8 H CB 0.258 30.039 29.762 0.031 0.000 1.407 8 H HN -0.033 nan 8.280 nan 0.000 0.568 9 D N 0.782 121.118 120.400 -0.107 0.000 2.393 9 D HA 0.207 4.849 4.640 0.004 0.000 0.232 9 D C 1.525 177.748 176.300 -0.128 0.000 1.192 9 D CA 0.576 54.425 54.000 -0.250 0.000 0.882 9 D CB 0.770 41.451 40.800 -0.198 0.000 1.038 9 D HN 0.340 nan 8.370 nan 0.000 0.499 10 V N 4.337 124.167 119.914 -0.140 0.000 0.509 10 V HA -0.391 3.731 4.120 0.004 0.000 0.078 10 V C 1.791 177.850 176.094 -0.058 0.000 2.683 10 V CA 2.210 64.464 62.300 -0.078 0.000 3.741 10 V CB -1.684 30.101 31.823 -0.064 0.000 1.112 10 V HN 0.603 nan 8.190 nan 0.000 1.111 11 L N -0.246 120.958 121.223 -0.031 0.000 2.551 11 L HA 0.245 4.588 4.340 0.004 0.000 0.230 11 L C 1.668 178.465 176.870 -0.121 0.000 1.163 11 L CA 2.173 56.978 54.840 -0.059 0.000 0.826 11 L CB -1.080 40.982 42.059 0.005 0.000 0.943 11 L HN 1.319 nan 8.230 nan 0.000 0.452 12 A N -0.993 121.776 122.820 -0.085 0.000 3.165 12 A HA 0.458 4.780 4.320 0.004 0.000 0.331 12 A C 0.952 178.495 177.584 -0.069 0.000 1.034 12 A CA -0.253 51.734 52.037 -0.083 0.000 0.906 12 A CB 0.383 19.361 19.000 -0.037 0.000 1.054 12 A HN 0.242 nan 8.150 nan 0.000 0.484 13 E N -0.804 119.351 120.200 -0.075 0.000 1.691 13 E HA -0.078 4.274 4.350 0.004 0.000 0.228 13 E C 0.731 177.314 176.600 -0.028 0.000 1.065 13 E CA 0.220 56.597 56.400 -0.039 0.000 1.388 13 E CB -0.010 29.674 29.700 -0.028 0.000 4.221 13 E HN 0.464 nan 8.360 nan 0.000 0.873 14 E N 1.595 121.767 120.200 -0.046 0.000 2.028 14 E HA -0.075 4.277 4.350 0.004 0.000 0.190 14 E C 1.697 178.188 176.600 -0.181 0.000 0.984 14 E CA 0.971 57.366 56.400 -0.007 0.000 0.800 14 E CB -0.085 29.628 29.700 0.021 0.000 0.758 14 E HN -0.015 nan 8.360 nan 0.000 0.448 15 K N 0.469 120.650 120.400 -0.366 0.000 2.442 15 K HA -0.191 4.132 4.320 0.004 0.000 0.200 15 K C 2.089 178.607 176.600 -0.137 0.000 1.045 15 K CA 1.721 57.711 56.287 -0.495 0.000 0.937 15 K CB -0.070 32.186 32.500 -0.406 0.000 0.757 15 K HN 0.194 nan 8.250 nan 0.000 0.474 16 Q N -0.218 119.529 119.800 -0.088 0.000 2.378 16 Q HA 0.092 4.434 4.340 0.004 0.000 0.216 16 Q C 0.339 176.336 176.000 -0.006 0.000 0.892 16 Q CA 0.103 55.888 55.803 -0.029 0.000 0.931 16 Q CB -0.035 28.689 28.738 -0.023 0.000 1.086 16 Q HN 0.192 nan 8.270 nan 0.000 0.528 17 Q N 0.692 120.495 119.800 0.004 0.000 2.349 17 Q HA 0.067 4.409 4.340 0.004 0.000 0.287 17 Q C -1.636 174.374 176.000 0.016 0.000 1.044 17 Q CA -1.718 54.124 55.803 0.065 0.000 0.918 17 Q CB 1.066 29.937 28.738 0.222 0.000 1.242 17 Q HN 0.220 nan 8.270 nan 0.000 0.405 18 P HA -0.178 nan 4.420 nan 0.000 0.218 18 P C 1.134 178.435 177.300 0.002 0.000 1.148 18 P CA 1.365 64.478 63.100 0.022 0.000 0.822 18 P CB -0.162 31.565 31.700 0.044 0.000 0.784 19 Y N -1.929 118.381 120.300 0.017 0.000 2.242 19 Y HA -0.112 4.441 4.550 0.005 0.000 0.291 19 Y C 2.066 177.943 175.900 -0.039 0.000 1.137 19 Y CA 0.851 58.945 58.100 -0.010 0.000 1.181 19 Y CB -1.424 37.051 38.460 0.027 0.000 0.989 19 Y HN -0.146 nan 8.280 nan 0.000 0.527 20 F N 0.481 119.652 119.950 -1.299 0.000 2.149 20 F HA -0.033 4.497 4.527 0.004 0.000 0.294 20 F C 1.953 177.410 175.800 -0.571 0.000 1.095 20 F CA 1.006 58.363 58.000 -1.072 0.000 1.276 20 F CB -0.607 37.810 39.000 -0.971 0.000 1.023 20 F HN 0.112 nan 8.300 nan 0.000 0.480 21 L N 0.985 122.057 121.223 -0.253 0.000 2.051 21 L HA -0.320 4.022 4.340 0.004 0.000 0.214 21 L C 1.872 178.572 176.870 -0.283 0.000 1.076 21 L CA 2.157 56.873 54.840 -0.205 0.000 0.758 21 L CB -1.299 40.701 42.059 -0.098 0.000 0.890 21 L HN 0.252 nan 8.230 nan 0.000 0.433 22 N N -2.484 116.052 118.700 -0.274 0.000 2.354 22 N HA -0.112 4.631 4.740 0.004 0.000 0.179 22 N C 1.471 176.767 175.510 -0.357 0.000 1.021 22 N CA 1.103 54.005 53.050 -0.246 0.000 0.887 22 N CB -0.000 38.390 38.487 -0.162 0.000 0.974 22 N HN 0.284 nan 8.380 nan 0.000 0.437 23 T N 1.201 115.433 114.554 -0.536 0.000 2.867 23 T HA -0.043 4.310 4.350 0.004 0.000 0.268 23 T C 1.730 175.998 174.700 -0.720 0.000 1.057 23 T CA 0.624 62.279 62.100 -0.742 0.000 1.136 23 T CB -0.045 68.120 68.868 -1.172 0.000 0.874 23 T HN 0.040 nan 8.240 nan 0.000 0.466 24 L N 1.300 122.103 121.223 -0.699 0.000 2.023 24 L HA 0.032 4.374 4.340 0.004 0.000 0.205 24 L C 2.576 179.288 176.870 -0.263 0.000 1.073 24 L CA 1.667 56.225 54.840 -0.470 0.000 0.745 24 L CB -0.951 40.846 42.059 -0.437 0.000 0.900 24 L HN 0.274 nan 8.230 nan 0.000 0.435 25 Q N -1.866 117.794 119.800 -0.233 0.000 2.124 25 Q HA -0.198 4.145 4.340 0.004 0.000 0.202 25 Q C 2.088 178.002 176.000 -0.143 0.000 0.977 25 Q CA 1.793 57.504 55.803 -0.152 0.000 0.850 25 Q CB -0.389 28.272 28.738 -0.128 0.000 0.901 25 Q HN 0.427 nan 8.270 nan 0.000 0.429 26 T N 0.264 114.704 114.554 -0.189 0.000 2.915 26 T HA -0.052 4.301 4.350 0.004 0.000 0.269 26 T C 1.848 176.452 174.700 -0.160 0.000 1.071 26 T CA 0.572 62.565 62.100 -0.177 0.000 1.132 26 T CB 0.087 68.821 68.868 -0.223 0.000 0.878 26 T HN 0.030 nan 8.240 nan 0.000 0.479 27 V N 1.177 120.997 119.914 -0.158 0.000 2.407 27 V HA 0.049 4.172 4.120 0.004 0.000 0.245 27 V C 2.846 178.931 176.094 -0.015 0.000 1.041 27 V CA 1.397 63.666 62.300 -0.052 0.000 1.040 27 V CB -1.045 30.797 31.823 0.032 0.000 0.671 27 V HN 0.514 nan 8.190 nan 0.000 0.455 28 A N -0.197 122.599 122.820 -0.040 0.000 1.859 28 A HA -0.302 4.021 4.320 0.004 0.000 0.217 28 A C 2.568 180.136 177.584 -0.026 0.000 1.198 28 A CA 2.600 54.621 52.037 -0.026 0.000 0.629 28 A CB -1.136 17.840 19.000 -0.039 0.000 0.830 28 A HN 0.492 nan 8.150 nan 0.000 0.446 29 S N -0.548 115.126 115.700 -0.043 0.000 2.368 29 S HA -0.286 4.187 4.470 0.004 0.000 0.226 29 S C 1.951 176.535 174.600 -0.026 0.000 1.044 29 S CA 2.032 60.209 58.200 -0.038 0.000 1.062 29 S CB -0.533 62.636 63.200 -0.052 0.000 0.931 29 S HN 0.631 nan 8.310 nan 0.000 0.440 30 E N 0.427 120.614 120.200 -0.022 0.000 2.070 30 E HA -0.191 4.162 4.350 0.004 0.000 0.197 30 E C 2.560 179.159 176.600 -0.003 0.000 1.004 30 E CA 1.253 57.652 56.400 -0.002 0.000 0.805 30 E CB -0.211 29.509 29.700 0.033 0.000 0.744 30 E HN 0.521 nan 8.360 nan 0.000 0.451 31 R N 0.605 121.104 120.500 -0.001 0.000 2.097 31 R HA -0.226 4.117 4.340 0.004 0.000 0.236 31 R C 2.667 178.958 176.300 -0.015 0.000 1.135 31 R CA 1.995 58.089 56.100 -0.011 0.000 0.934 31 R CB -0.606 29.692 30.300 -0.004 0.000 0.846 31 R HN 0.377 nan 8.270 nan 0.000 0.431 32 Q N 0.232 120.025 119.800 -0.013 0.000 2.167 32 Q HA -0.098 4.244 4.340 0.004 0.000 0.202 32 Q C 1.909 177.901 176.000 -0.014 0.000 0.970 32 Q CA 1.857 57.652 55.803 -0.013 0.000 0.855 32 Q CB -0.209 28.521 28.738 -0.013 0.000 0.911 32 Q HN 0.099 nan 8.270 nan 0.000 0.438 33 S N -0.785 114.906 115.700 -0.016 0.000 2.469 33 S HA 0.040 4.512 4.470 0.004 0.000 0.238 33 S C 1.198 175.789 174.600 -0.015 0.000 0.998 33 S CA 1.271 59.461 58.200 -0.015 0.000 0.957 33 S CB -0.341 62.850 63.200 -0.016 0.000 0.764 33 S HN 0.837 nan 8.310 nan 0.000 0.514 34 G N -0.589 108.200 108.800 -0.018 0.000 2.260 34 G HA2 -0.168 3.795 3.960 0.004 0.000 0.179 34 G HA3 -0.168 3.795 3.960 0.004 0.000 0.179 34 G C 0.063 174.946 174.900 -0.029 0.000 1.002 34 G CA -0.016 45.072 45.100 -0.021 0.000 0.677 34 G HN 0.823 nan 8.290 nan 0.000 0.486 35 V N 1.985 121.880 119.914 -0.031 0.000 2.407 35 V HA 0.771 4.894 4.120 0.004 0.000 0.278 35 V C 0.702 176.748 176.094 -0.080 0.000 1.037 35 V CA 0.577 62.850 62.300 -0.046 0.000 0.900 35 V CB 1.533 33.342 31.823 -0.025 0.000 0.983 35 V HN 0.724 nan 8.190 nan 0.000 0.459 36 T N 8.520 122.996 114.554 -0.131 0.000 2.855 36 T HA 0.346 4.699 4.350 0.004 0.000 0.290 36 T C 0.042 174.530 174.700 -0.353 0.000 0.941 36 T CA -0.327 61.642 62.100 -0.219 0.000 1.030 36 T CB -0.994 67.728 68.868 -0.244 0.000 0.935 36 T HN 0.574 nan 8.240 nan 0.000 0.564 37 I N 5.492 125.919 120.570 -0.238 0.000 2.575 37 I HA 0.149 4.321 4.170 0.004 0.000 0.285 37 I C 0.859 176.808 176.117 -0.279 0.000 1.085 37 I CA -0.691 60.475 61.300 -0.222 0.000 1.403 37 I CB 0.743 38.718 38.000 -0.041 0.000 1.409 37 I HN 0.585 nan 8.210 nan 0.000 0.557 38 Y N 6.110 126.380 120.300 -0.050 0.000 2.314 38 Y HA 0.047 4.599 4.550 0.003 0.000 0.259 38 Y C -1.341 174.544 175.900 -0.024 0.000 1.052 38 Y CA -0.054 58.029 58.100 -0.027 0.000 1.056 38 Y CB -1.635 36.814 38.460 -0.018 0.000 1.023 38 Y HN 0.370 nan 8.280 nan 0.000 0.471 39 P HA -0.032 nan 4.420 nan 0.000 0.253 39 P C -2.548 174.790 177.300 0.064 0.000 1.159 39 P CA -0.397 62.751 63.100 0.080 0.000 0.779 39 P CB -0.157 31.517 31.700 -0.044 0.000 0.745 40 P HA -0.120 nan 4.420 nan 0.000 0.262 40 P C 1.269 178.599 177.300 0.050 0.000 1.182 40 P CA 0.199 63.343 63.100 0.073 0.000 0.761 40 P CB 0.332 32.085 31.700 0.089 0.000 0.795 41 Q N 5.459 125.286 119.800 0.045 0.000 2.165 41 Q HA -0.360 3.982 4.340 0.004 0.000 0.215 41 Q C 1.627 177.671 176.000 0.073 0.000 1.010 41 Q CA 2.218 58.055 55.803 0.056 0.000 0.896 41 Q CB -0.933 27.845 28.738 0.066 0.000 0.956 41 Q HN 0.497 nan 8.270 nan 0.000 0.413 42 K N 0.370 120.814 120.400 0.073 0.000 2.173 42 K HA -0.233 4.090 4.320 0.004 0.000 0.207 42 K C 0.868 177.518 176.600 0.082 0.000 1.046 42 K CA 1.977 58.313 56.287 0.081 0.000 0.929 42 K CB -0.115 32.429 32.500 0.073 0.000 0.720 42 K HN 0.334 nan 8.250 nan 0.000 0.453 43 D N 0.640 121.081 120.400 0.068 0.000 2.355 43 D HA 0.016 4.659 4.640 0.004 0.000 0.206 43 D C 2.045 178.333 176.300 -0.020 0.000 1.010 43 D CA 0.296 54.331 54.000 0.059 0.000 0.875 43 D CB 0.175 41.038 40.800 0.105 0.000 0.966 43 D HN 0.026 nan 8.370 nan 0.000 0.512 44 V N 0.829 120.685 119.914 -0.096 0.000 2.311 44 V HA -0.277 3.846 4.120 0.004 0.000 0.256 44 V C 1.396 177.210 176.094 -0.467 0.000 1.077 44 V CA 1.617 63.707 62.300 -0.350 0.000 1.067 44 V CB -0.523 30.994 31.823 -0.509 0.000 0.659 44 V HN 0.160 nan 8.190 nan 0.000 0.451 45 F N -0.242 119.734 119.950 0.043 0.000 2.750 45 F HA 0.296 4.824 4.527 0.003 0.000 0.297 45 F C 1.550 177.422 175.800 0.119 0.000 1.138 45 F CA -0.292 57.821 58.000 0.188 0.000 1.346 45 F CB -1.069 38.029 39.000 0.163 0.000 0.965 45 F HN 0.111 nan 8.300 nan 0.000 0.514 46 N N 0.751 119.473 118.700 0.037 0.000 2.205 46 N HA -0.203 4.539 4.740 0.004 0.000 0.186 46 N C 2.208 177.562 175.510 -0.259 0.000 1.015 46 N CA 0.850 53.760 53.050 -0.234 0.000 0.862 46 N CB 0.014 38.395 38.487 -0.177 0.000 0.986 46 N HN 0.367 nan 8.380 nan 0.000 0.429 47 A N 0.640 123.343 122.820 -0.194 0.000 1.978 47 A HA -0.135 4.187 4.320 0.004 0.000 0.220 47 A C 1.594 178.928 177.584 -0.416 0.000 1.170 47 A CA 1.248 53.096 52.037 -0.316 0.000 0.636 47 A CB -0.659 18.006 19.000 -0.558 0.000 0.810 47 A HN 0.249 nan 8.150 nan 0.000 0.448 48 F N -1.098 118.794 119.950 -0.097 0.000 2.335 48 F HA 0.110 4.639 4.527 0.003 0.000 0.296 48 F C 2.317 178.122 175.800 0.008 0.000 1.091 48 F CA 1.107 58.989 58.000 -0.195 0.000 1.399 48 F CB -0.325 38.401 39.000 -0.457 0.000 1.067 48 F HN 0.072 nan 8.300 nan 0.000 0.520 49 R N 0.248 120.795 120.500 0.079 0.000 2.070 49 R HA -0.111 4.231 4.340 0.004 0.000 0.232 49 R C 1.987 178.335 176.300 0.080 0.000 1.138 49 R CA 1.784 57.883 56.100 -0.002 0.000 0.936 49 R CB -0.794 29.351 30.300 -0.259 0.000 0.839 49 R HN 0.098 nan 8.270 nan 0.000 0.429 50 F N -0.525 119.514 119.950 0.149 0.000 2.216 50 F HA -0.007 4.522 4.527 0.003 0.000 0.300 50 F C 1.115 176.995 175.800 0.134 0.000 1.085 50 F CA 1.240 59.315 58.000 0.126 0.000 1.326 50 F CB -0.605 38.453 39.000 0.095 0.000 1.027 50 F HN 0.034 nan 8.300 nan 0.000 0.497 51 T N -0.557 114.195 114.554 0.329 0.000 2.949 51 T HA 0.400 4.753 4.350 0.004 0.000 0.300 51 T C -0.823 174.125 174.700 0.413 0.000 0.988 51 T CA -0.688 61.586 62.100 0.290 0.000 0.993 51 T CB 1.052 70.052 68.868 0.220 0.000 0.984 51 T HN -0.043 nan 8.240 nan 0.000 0.442 52 E N 3.040 123.432 120.200 0.320 0.000 2.349 52 E HA 0.340 4.692 4.350 0.004 0.000 0.265 52 E C 1.227 177.832 176.600 0.009 0.000 1.064 52 E CA -0.749 55.815 56.400 0.274 0.000 0.886 52 E CB 0.884 30.650 29.700 0.110 0.000 1.036 52 E HN 0.537 nan 8.360 nan 0.000 0.413 53 L N 3.522 124.357 121.223 -0.647 0.000 2.021 53 L HA -0.070 4.272 4.340 0.004 0.000 0.215 53 L C 1.717 178.399 176.870 -0.314 0.000 1.074 53 L CA 2.828 57.168 54.840 -0.833 0.000 0.760 53 L CB -1.141 39.995 42.059 -1.537 0.000 0.889 53 L HN 0.713 nan 8.230 nan 0.000 0.433 54 G N -1.643 107.016 108.800 -0.234 0.000 2.625 54 G HA2 -0.157 3.806 3.960 0.004 0.000 0.214 54 G HA3 -0.157 3.806 3.960 0.004 0.000 0.214 54 G C 0.900 175.781 174.900 -0.032 0.000 1.132 54 G CA 0.764 45.806 45.100 -0.097 0.000 0.782 54 G HN 0.547 nan 8.290 nan 0.000 0.538 55 D N -0.183 120.209 120.400 -0.013 0.000 2.407 55 D HA 0.071 4.714 4.640 0.004 0.000 0.208 55 D C 0.826 177.149 176.300 0.039 0.000 1.083 55 D CA -0.135 53.880 54.000 0.026 0.000 0.844 55 D CB 0.733 41.564 40.800 0.050 0.000 0.967 55 D HN 0.036 nan 8.370 nan 0.000 0.506 56 V N 2.231 122.168 119.914 0.039 0.000 2.441 56 V HA -0.077 4.046 4.120 0.004 0.000 0.279 56 V C 1.521 177.635 176.094 0.033 0.000 0.990 56 V CA 0.766 63.093 62.300 0.046 0.000 1.116 56 V CB 0.438 32.293 31.823 0.052 0.000 0.977 56 V HN -0.014 nan 8.190 nan 0.000 0.470 57 K N 3.369 123.782 120.400 0.022 0.000 2.190 57 K HA 0.248 4.571 4.320 0.004 0.000 0.202 57 K C 0.135 176.746 176.600 0.019 0.000 1.045 57 K CA 0.562 56.871 56.287 0.037 0.000 0.976 57 K CB 0.724 33.235 32.500 0.017 0.000 0.849 57 K HN 0.499 nan 8.250 nan 0.000 0.468 58 V N 1.383 121.280 119.914 -0.029 0.000 2.823 58 V HA 0.327 4.450 4.120 0.004 0.000 0.312 58 V C -0.871 175.126 176.094 -0.162 0.000 1.072 58 V CA -0.928 61.332 62.300 -0.066 0.000 0.937 58 V CB 2.323 34.172 31.823 0.043 0.000 1.013 58 V HN -0.198 nan 8.190 nan 0.000 0.430 59 V N 4.862 124.573 119.914 -0.339 0.000 2.443 59 V HA 0.517 4.640 4.120 0.004 0.000 0.293 59 V C -0.451 175.462 176.094 -0.302 0.000 1.021 59 V CA -0.316 61.740 62.300 -0.406 0.000 0.848 59 V CB 1.624 32.930 31.823 -0.861 0.000 0.998 59 V HN 0.633 nan 8.190 nan 0.000 0.424 60 I N 5.569 126.045 120.570 -0.157 0.000 2.362 60 I HA 0.384 4.557 4.170 0.004 0.000 0.289 60 I C -0.785 175.284 176.117 -0.081 0.000 0.994 60 I CA -0.742 60.444 61.300 -0.189 0.000 1.158 60 I CB 1.890 39.855 38.000 -0.057 0.000 1.315 60 I HN 0.350 nan 8.210 nan 0.000 0.451 61 L N 5.689 126.847 121.223 -0.108 0.000 2.292 61 L HA 0.627 4.970 4.340 0.004 0.000 0.284 61 L C 0.477 177.415 176.870 0.112 0.000 1.065 61 L CA 0.310 55.151 54.840 0.002 0.000 0.806 61 L CB 1.357 43.416 42.059 0.001 0.000 1.175 61 L HN 0.665 nan 8.230 nan 0.000 0.431 62 G N 2.556 111.385 108.800 0.048 0.000 2.644 62 G HA2 0.514 4.476 3.960 0.004 0.000 0.307 62 G HA3 0.514 4.476 3.960 0.004 0.000 0.307 62 G C -0.240 174.635 174.900 -0.042 0.000 1.250 62 G CA -0.302 44.751 45.100 -0.079 0.000 0.996 62 G HN 0.599 nan 8.290 nan 0.000 0.489 63 Q N -0.917 118.825 119.800 -0.098 0.000 2.010 63 Q HA 0.170 4.513 4.340 0.004 0.000 0.215 63 Q C -0.151 175.811 176.000 -0.062 0.000 0.984 63 Q CA 0.377 56.178 55.803 -0.004 0.000 0.853 63 Q CB 0.174 28.890 28.738 -0.036 0.000 0.922 63 Q HN 0.708 nan 8.270 nan 0.000 0.478 64 D N 0.427 120.752 120.400 -0.126 0.000 2.547 64 D HA 0.300 4.942 4.640 0.004 0.000 0.231 64 D C -2.663 173.478 176.300 -0.264 0.000 1.099 64 D CA -2.008 51.906 54.000 -0.143 0.000 0.901 64 D CB 1.642 42.418 40.800 -0.041 0.000 1.478 64 D HN -0.097 nan 8.370 nan 0.000 0.471 65 P HA 0.031 nan 4.420 nan 0.000 0.269 65 P C -0.527 176.611 177.300 -0.269 0.000 1.217 65 P CA 0.033 62.957 63.100 -0.293 0.000 0.783 65 P CB 0.141 31.740 31.700 -0.168 0.000 0.898 66 Y N 0.776 120.972 120.300 -0.173 0.000 2.526 66 Y HA 0.025 4.578 4.550 0.004 0.000 0.330 66 Y C 1.938 177.678 175.900 -0.266 0.000 1.156 66 Y CA 0.560 58.493 58.100 -0.279 0.000 1.419 66 Y CB -0.191 38.096 38.460 -0.288 0.000 1.250 66 Y HN 0.501 nan 8.280 nan 0.000 0.540 67 H N -0.326 118.787 119.070 0.072 0.000 2.524 67 H HA 0.386 4.944 4.556 0.004 0.000 0.280 67 H C 0.668 176.052 175.328 0.093 0.000 1.018 67 H CA -0.321 55.816 56.048 0.149 0.000 1.165 67 H CB -0.092 29.751 29.762 0.134 0.000 1.411 67 H HN 0.611 nan 8.280 nan 0.000 0.569 68 G N 1.077 109.729 108.800 -0.245 0.000 2.461 68 G HA2 0.416 4.379 3.960 0.004 0.000 0.329 68 G HA3 0.416 4.379 3.960 0.004 0.000 0.329 68 G C -2.636 171.962 174.900 -0.503 0.000 1.170 68 G CA -2.215 42.786 45.100 -0.165 0.000 0.935 68 G HN 0.095 nan 8.290 nan 0.000 0.492 69 P HA 0.169 nan 4.420 nan 0.000 0.271 69 P C 0.881 178.055 177.300 -0.209 0.000 1.216 69 P CA 1.090 64.064 63.100 -0.209 0.000 0.771 69 P CB 1.225 32.975 31.700 0.084 0.000 0.864 70 G N 3.029 111.713 108.800 -0.194 0.000 2.189 70 G HA2 -0.320 3.643 3.960 0.004 0.000 0.267 70 G HA3 -0.320 3.643 3.960 0.004 0.000 0.267 70 G C 0.850 175.681 174.900 -0.115 0.000 0.975 70 G CA 0.682 45.718 45.100 -0.107 0.000 0.644 70 G HN 0.583 nan 8.290 nan 0.000 0.537 71 Q N -0.001 119.684 119.800 -0.192 0.000 2.063 71 Q HA 0.497 4.839 4.340 0.004 0.000 0.194 71 Q C 1.854 177.870 176.000 0.027 0.000 0.974 71 Q CA 0.760 56.465 55.803 -0.165 0.000 0.827 71 Q CB 0.027 28.556 28.738 -0.348 0.000 0.902 71 Q HN 0.885 nan 8.270 nan 0.000 0.462 72 A N 1.726 124.589 122.820 0.071 0.000 2.425 72 A HA 0.194 4.516 4.320 0.004 0.000 0.249 72 A C -0.242 177.440 177.584 0.163 0.000 1.084 72 A CA 0.049 52.176 52.037 0.150 0.000 0.781 72 A CB -0.201 18.830 19.000 0.052 0.000 1.019 72 A HN 0.641 nan 8.150 nan 0.000 0.490 73 H N -0.698 118.432 119.070 0.100 0.000 2.904 73 H HA 0.481 5.039 4.556 0.004 0.000 0.242 73 H C 0.659 176.054 175.328 0.112 0.000 1.193 73 H CA 0.253 56.374 56.048 0.121 0.000 0.946 73 H CB -0.118 29.764 29.762 0.199 0.000 2.135 73 H HN 1.479 nan 8.280 nan 0.000 0.652 74 G N 0.305 109.017 108.800 -0.147 0.000 2.213 74 G HA2 -0.235 3.727 3.960 0.004 0.000 0.226 74 G HA3 -0.235 3.727 3.960 0.004 0.000 0.226 74 G C -0.177 174.598 174.900 -0.209 0.000 0.992 74 G CA 0.103 45.111 45.100 -0.154 0.000 0.632 74 G HN 0.356 nan 8.290 nan 0.000 0.511 75 L N 0.797 121.817 121.223 -0.338 0.000 2.330 75 L HA 0.833 5.176 4.340 0.004 0.000 0.271 75 L C 0.943 177.690 176.870 -0.204 0.000 1.013 75 L CA -0.744 53.967 54.840 -0.216 0.000 0.816 75 L CB 1.810 43.773 42.059 -0.161 0.000 1.287 75 L HN 0.280 nan 8.230 nan 0.000 0.435 76 A N 0.838 123.593 122.820 -0.108 0.000 2.366 76 A HA 0.474 4.797 4.320 0.004 0.000 0.249 76 A C 0.459 178.065 177.584 0.037 0.000 1.084 76 A CA 0.028 51.975 52.037 -0.150 0.000 0.794 76 A CB -0.182 18.764 19.000 -0.091 0.000 1.034 76 A HN 0.780 nan 8.150 nan 0.000 0.491 77 F N 0.033 119.980 119.950 -0.005 0.000 2.641 77 F HA -0.267 4.262 4.527 0.004 0.000 0.588 77 F C 1.542 177.456 175.800 0.191 0.000 0.500 77 F CA 1.899 59.976 58.000 0.128 0.000 0.716 77 F CB -1.564 37.505 39.000 0.115 0.000 1.601 77 F HN 0.597 nan 8.300 nan 0.000 0.254 78 S N 0.902 116.745 115.700 0.238 0.000 2.531 78 S HA 0.498 4.971 4.470 0.004 0.000 0.279 78 S C -0.101 174.682 174.600 0.306 0.000 1.305 78 S CA -0.069 58.244 58.200 0.190 0.000 1.058 78 S CB 0.594 63.854 63.200 0.099 0.000 0.899 78 S HN 0.592 nan 8.310 nan 0.000 0.493 79 V N 3.715 123.808 119.914 0.298 0.000 3.103 79 V HA 0.690 4.812 4.120 0.004 0.000 0.318 79 V C 0.099 176.386 176.094 0.321 0.000 1.114 79 V CA -1.420 61.025 62.300 0.241 0.000 1.020 79 V CB 1.193 32.978 31.823 -0.063 0.000 1.085 79 V HN 0.892 nan 8.190 nan 0.000 0.446 80 R N 1.515 122.116 120.500 0.169 0.000 2.694 80 R HA 0.223 4.566 4.340 0.004 0.000 0.268 80 R C -1.695 174.573 176.300 -0.054 0.000 1.061 80 R CA -1.028 55.064 56.100 -0.013 0.000 1.133 80 R CB -0.030 30.231 30.300 -0.065 0.000 1.020 80 R HN 0.540 nan 8.270 nan 0.000 0.475 81 P HA -0.215 nan 4.420 nan 0.000 0.219 81 P C 0.783 178.035 177.300 -0.080 0.000 1.147 81 P CA 1.661 64.631 63.100 -0.217 0.000 0.821 81 P CB 0.168 31.632 31.700 -0.393 0.000 0.771 82 G N -3.461 105.297 108.800 -0.069 0.000 3.274 82 G HA2 0.207 4.170 3.960 0.004 0.000 0.250 82 G HA3 0.207 4.170 3.960 0.004 0.000 0.250 82 G C 0.266 175.151 174.900 -0.025 0.000 1.024 82 G CA -0.031 45.047 45.100 -0.037 0.000 0.840 82 G HN 0.085 nan 8.290 nan 0.000 0.522 83 I N 1.757 122.308 120.570 -0.031 0.000 2.886 83 I HA 0.506 4.679 4.170 0.004 0.000 0.299 83 I C 0.940 177.031 176.117 -0.043 0.000 1.044 83 I CA -0.893 60.374 61.300 -0.055 0.000 1.310 83 I CB 1.459 39.400 38.000 -0.097 0.000 1.441 83 I HN 0.064 nan 8.210 nan 0.000 0.578 84 A N 5.573 128.353 122.820 -0.066 0.000 2.409 84 A HA 0.405 4.727 4.320 0.004 0.000 0.262 84 A C 0.098 177.636 177.584 -0.077 0.000 1.113 84 A CA -0.406 51.600 52.037 -0.051 0.000 0.790 84 A CB -0.485 18.485 19.000 -0.050 0.000 1.046 84 A HN 0.580 nan 8.150 nan 0.000 0.496 85 I N 4.436 124.986 120.570 -0.033 0.000 2.792 85 I HA 0.026 4.199 4.170 0.004 0.000 0.284 85 I C -1.762 174.317 176.117 -0.064 0.000 1.166 85 I CA -0.995 60.277 61.300 -0.047 0.000 1.375 85 I CB -0.089 37.912 38.000 0.003 0.000 1.421 85 I HN 0.450 nan 8.210 nan 0.000 0.544 86 P HA 0.029 nan 4.420 nan 0.000 0.267 86 P C -1.928 175.382 177.300 0.016 0.000 1.201 86 P CA -0.982 62.085 63.100 -0.056 0.000 0.775 86 P CB -0.066 31.608 31.700 -0.043 0.000 0.854 87 P HA -0.200 nan 4.420 nan 0.000 0.216 87 P C 1.436 178.774 177.300 0.063 0.000 1.157 87 P CA 1.865 65.002 63.100 0.061 0.000 0.880 87 P CB -0.174 31.567 31.700 0.068 0.000 0.791 88 S N -1.090 114.673 115.700 0.106 0.000 2.383 88 S HA -0.106 4.367 4.470 0.004 0.000 0.227 88 S C 1.733 176.322 174.600 -0.018 0.000 1.026 88 S CA 0.746 58.992 58.200 0.077 0.000 0.981 88 S CB -0.996 62.380 63.200 0.294 0.000 0.818 88 S HN 0.036 nan 8.310 nan 0.000 0.472 89 L N 1.585 122.816 121.223 0.014 0.000 2.027 89 L HA 0.081 4.424 4.340 0.004 0.000 0.206 89 L C 2.029 178.679 176.870 -0.367 0.000 1.074 89 L CA 1.420 56.141 54.840 -0.200 0.000 0.745 89 L CB -1.023 40.923 42.059 -0.188 0.000 0.898 89 L HN 0.235 nan 8.230 nan 0.000 0.433 90 L N 0.034 121.145 121.223 -0.188 0.000 2.043 90 L HA -0.294 4.048 4.340 0.004 0.000 0.212 90 L C 2.254 179.158 176.870 0.057 0.000 1.075 90 L CA 2.073 56.878 54.840 -0.058 0.000 0.752 90 L CB -0.812 41.272 42.059 0.041 0.000 0.891 90 L HN 0.458 nan 8.230 nan 0.000 0.432 91 N N -1.535 117.210 118.700 0.076 0.000 2.244 91 N HA -0.178 4.565 4.740 0.004 0.000 0.183 91 N C 1.838 177.492 175.510 0.241 0.000 1.016 91 N CA 1.277 54.464 53.050 0.228 0.000 0.866 91 N CB -0.126 38.403 38.487 0.070 0.000 0.980 91 N HN 0.375 nan 8.380 nan 0.000 0.430 92 M N -0.249 119.373 119.600 0.037 0.000 2.159 92 M HA -0.172 4.311 4.480 0.004 0.000 0.263 92 M C 1.484 177.847 176.300 0.105 0.000 1.063 92 M CA 1.470 56.806 55.300 0.061 0.000 1.110 92 M CB -0.222 32.343 32.600 -0.057 0.000 1.374 92 M HN 0.268 nan 8.290 nan 0.000 0.411 93 Y N 0.030 120.348 120.300 0.030 0.000 2.242 93 Y HA -0.242 4.311 4.550 0.004 0.000 0.291 93 Y C 2.457 178.337 175.900 -0.033 0.000 1.137 93 Y CA 0.568 58.672 58.100 0.007 0.000 1.181 93 Y CB -0.122 38.409 38.460 0.118 0.000 0.989 93 Y HN 0.177 nan 8.280 nan 0.000 0.527 94 K N 0.169 120.694 120.400 0.208 0.000 2.020 94 K HA -0.228 4.095 4.320 0.004 0.000 0.212 94 K C 1.939 178.524 176.600 -0.024 0.000 1.050 94 K CA 1.493 57.822 56.287 0.070 0.000 0.929 94 K CB -0.179 32.353 32.500 0.052 0.000 0.714 94 K HN 0.247 nan 8.250 nan 0.000 0.443 95 E N 0.801 121.033 120.200 0.053 0.000 2.023 95 E HA -0.183 4.169 4.350 0.004 0.000 0.196 95 E C 2.089 178.589 176.600 -0.166 0.000 1.003 95 E CA 0.937 57.306 56.400 -0.052 0.000 0.809 95 E CB -0.208 29.453 29.700 -0.065 0.000 0.755 95 E HN 0.075 nan 8.360 nan 0.000 0.449 96 L N 1.752 122.779 121.223 -0.326 0.000 2.013 96 L HA -0.214 4.129 4.340 0.004 0.000 0.212 96 L C 2.351 178.825 176.870 -0.661 0.000 1.073 96 L CA 1.753 56.131 54.840 -0.771 0.000 0.753 96 L CB -1.018 40.254 42.059 -1.313 0.000 0.890 96 L HN 0.249 nan 8.230 nan 0.000 0.432 97 E N -1.062 118.935 120.200 -0.339 0.000 2.160 97 E HA -0.224 4.129 4.350 0.004 0.000 0.195 97 E C 1.568 178.157 176.600 -0.018 0.000 0.991 97 E CA 1.239 57.647 56.400 0.014 0.000 0.810 97 E CB 0.187 29.943 29.700 0.093 0.000 0.742 97 E HN 0.538 nan 8.360 nan 0.000 0.466 98 N N -0.870 117.777 118.700 -0.089 0.000 2.432 98 N HA -0.061 4.682 4.740 0.004 0.000 0.174 98 N C 1.651 177.119 175.510 -0.070 0.000 1.037 98 N CA 0.984 53.988 53.050 -0.076 0.000 0.892 98 N CB -0.169 38.252 38.487 -0.110 0.000 1.049 98 N HN 0.066 nan 8.380 nan 0.000 0.442 99 T N 0.320 114.816 114.554 -0.097 0.000 2.937 99 T HA 0.143 4.496 4.350 0.004 0.000 0.260 99 T C 0.778 175.456 174.700 -0.037 0.000 1.051 99 T CA 0.122 62.182 62.100 -0.067 0.000 1.141 99 T CB 0.054 68.883 68.868 -0.064 0.000 0.879 99 T HN 0.150 nan 8.240 nan 0.000 0.459 100 I N 2.457 122.992 120.570 -0.058 0.000 2.337 100 I HA 0.395 4.567 4.170 0.004 0.000 0.285 100 I C -2.262 173.906 176.117 0.084 0.000 1.041 100 I CA -2.820 58.494 61.300 0.023 0.000 1.199 100 I CB 1.813 39.834 38.000 0.034 0.000 1.370 100 I HN -0.068 nan 8.210 nan 0.000 0.470 101 P HA -0.026 nan 4.420 nan 0.000 0.281 101 P C 0.704 178.051 177.300 0.080 0.000 1.349 101 P CA 0.805 63.945 63.100 0.066 0.000 0.742 101 P CB -0.154 31.575 31.700 0.048 0.000 1.202 102 G N -2.848 106.024 108.800 0.120 0.000 2.818 102 G HA2 0.009 3.972 3.960 0.004 0.000 0.170 102 G HA3 0.009 3.972 3.960 0.004 0.000 0.170 102 G C -0.281 174.690 174.900 0.117 0.000 1.345 102 G CA -0.120 45.039 45.100 0.098 0.000 0.861 102 G HN 0.183 nan 8.290 nan 0.000 0.936 103 F N 2.387 122.339 119.950 0.004 0.000 2.529 103 F HA 0.508 5.038 4.527 0.004 0.000 0.365 103 F C 1.383 177.160 175.800 -0.038 0.000 1.102 103 F CA 1.156 59.149 58.000 -0.013 0.000 1.271 103 F CB 1.918 40.910 39.000 -0.014 0.000 1.120 103 F HN 0.001 nan 8.300 nan 0.000 0.579 104 T N 4.627 118.962 114.554 -0.366 0.000 3.422 104 T HA 0.389 4.742 4.350 0.004 0.000 0.192 104 T C -0.355 174.169 174.700 -0.294 0.000 0.857 104 T CA -0.199 61.768 62.100 -0.222 0.000 1.400 104 T CB 0.091 68.822 68.868 -0.228 0.000 1.864 104 T HN 0.682 nan 8.240 nan 0.000 0.415 105 R N 1.032 121.236 120.500 -0.493 0.000 5.532 105 R HA 0.239 4.582 4.340 0.004 0.000 0.254 105 R C -3.009 173.041 176.300 -0.417 0.000 0.953 105 R CA -0.900 54.924 56.100 -0.459 0.000 1.518 105 R CB 1.054 31.248 30.300 -0.175 0.000 1.203 105 R HN 0.413 nan 8.270 nan 0.000 0.691 106 P HA 0.210 nan 4.420 nan 0.000 0.302 106 P C -1.024 176.121 177.300 -0.259 0.000 1.307 106 P CA -0.453 62.415 63.100 -0.387 0.000 0.754 106 P CB 0.586 31.925 31.700 -0.601 0.000 1.298 107 N N 0.067 118.676 118.700 -0.152 0.000 2.696 107 N HA 0.180 4.922 4.740 0.004 0.000 0.308 107 N C -0.911 174.671 175.510 0.120 0.000 1.915 107 N CA -0.549 52.501 53.050 0.001 0.000 0.906 107 N CB -0.198 38.317 38.487 0.047 0.000 1.284 107 N HN 0.669 nan 8.380 nan 0.000 0.488 108 H N -4.137 114.989 119.070 0.094 0.000 2.929 108 H HA 0.317 4.876 4.556 0.005 0.000 0.268 108 H C -0.665 174.767 175.328 0.173 0.000 1.333 108 H CA -0.908 55.197 56.048 0.096 0.000 1.422 108 H CB 0.208 30.006 29.762 0.059 0.000 1.897 108 H HN 0.013 nan 8.280 nan 0.000 0.491 109 G N 0.943 109.873 108.800 0.217 0.000 3.702 109 G HA2 0.111 4.073 3.960 0.004 0.000 0.288 109 G HA3 0.111 4.073 3.960 0.004 0.000 0.288 109 G C -1.024 174.014 174.900 0.229 0.000 1.193 109 G CA -0.227 44.963 45.100 0.150 0.000 0.952 109 G HN 0.530 nan 8.290 nan 0.000 0.544 110 Y N 1.445 121.913 120.300 0.280 0.000 2.452 110 Y HA 0.409 4.962 4.550 0.005 0.000 0.348 110 Y C 0.780 176.723 175.900 0.071 0.000 0.985 110 Y CA -1.047 57.153 58.100 0.166 0.000 1.214 110 Y CB 0.737 39.222 38.460 0.042 0.000 1.136 110 Y HN 0.051 nan 8.280 nan 0.000 0.523 111 L N 5.431 126.415 121.223 -0.397 0.000 2.791 111 L HA 0.200 4.543 4.340 0.004 0.000 0.239 111 L C 1.738 178.330 176.870 -0.463 0.000 1.203 111 L CA 0.070 54.593 54.840 -0.529 0.000 1.002 111 L CB -0.061 41.608 42.059 -0.650 0.000 1.295 111 L HN 0.648 nan 8.230 nan 0.000 0.504 112 E N 0.892 120.618 120.200 -0.790 0.000 2.209 112 E HA -0.195 4.157 4.350 0.004 0.000 0.196 112 E C 1.827 178.262 176.600 -0.275 0.000 0.993 112 E CA 1.405 57.413 56.400 -0.653 0.000 0.819 112 E CB 0.297 29.491 29.700 -0.844 0.000 0.745 112 E HN 0.535 nan 8.360 nan 0.000 0.477 113 S N 0.217 115.844 115.700 -0.121 0.000 2.370 113 S HA -0.178 4.295 4.470 0.004 0.000 0.226 113 S C 1.297 176.025 174.600 0.213 0.000 1.033 113 S CA 1.339 59.584 58.200 0.076 0.000 1.011 113 S CB -0.392 62.917 63.200 0.181 0.000 0.852 113 S HN 0.448 nan 8.310 nan 0.000 0.457 114 W N 1.694 122.969 121.300 -0.042 0.000 2.388 114 W HA 0.184 4.847 4.660 0.005 0.000 0.294 114 W C 2.793 179.286 176.519 -0.043 0.000 1.212 114 W CA -0.107 57.215 57.345 -0.037 0.000 1.271 114 W CB -1.435 28.068 29.460 0.072 0.000 1.126 114 W HN 0.329 nan 8.180 nan 0.000 0.535 115 A N 1.080 124.023 122.820 0.205 0.000 1.858 115 A HA -0.193 4.130 4.320 0.004 0.000 0.216 115 A C 2.031 179.692 177.584 0.128 0.000 1.190 115 A CA 1.771 53.898 52.037 0.150 0.000 0.617 115 A CB -0.837 18.235 19.000 0.120 0.000 0.827 115 A HN 0.318 nan 8.150 nan 0.000 0.443 116 R N -0.115 120.427 120.500 0.070 0.000 2.357 116 R HA -0.035 4.308 4.340 0.004 0.000 0.202 116 R C 1.130 177.466 176.300 0.060 0.000 1.047 116 R CA 0.917 57.067 56.100 0.083 0.000 1.034 116 R CB -0.218 30.109 30.300 0.044 0.000 0.875 116 R HN 0.661 nan 8.270 nan 0.000 0.473 117 Q N -0.177 119.645 119.800 0.038 0.000 2.282 117 Q HA 0.127 4.470 4.340 0.004 0.000 0.206 117 Q C 0.515 176.500 176.000 -0.026 0.000 0.878 117 Q CA 0.339 56.132 55.803 -0.017 0.000 0.944 117 Q CB 1.205 29.892 28.738 -0.084 0.000 1.100 117 Q HN 0.561 nan 8.270 nan 0.000 0.509 118 G N 0.470 109.284 108.800 0.024 0.000 2.144 118 G HA2 -0.208 3.754 3.960 0.004 0.000 0.218 118 G HA3 -0.208 3.754 3.960 0.004 0.000 0.218 118 G C 0.008 174.919 174.900 0.018 0.000 0.988 118 G CA -0.164 44.953 45.100 0.029 0.000 0.659 118 G HN 0.184 nan 8.290 nan 0.000 0.522 119 V N 1.621 121.551 119.914 0.027 0.000 2.353 119 V HA 0.550 4.673 4.120 0.004 0.000 0.264 119 V C 0.722 176.876 176.094 0.101 0.000 1.049 119 V CA -0.560 61.773 62.300 0.054 0.000 0.896 119 V CB 1.273 33.160 31.823 0.107 0.000 1.025 119 V HN 0.420 nan 8.190 nan 0.000 0.475 120 L N 6.796 128.044 121.223 0.042 0.000 2.319 120 L HA 0.399 4.741 4.340 0.004 0.000 0.280 120 L C -0.209 176.674 176.870 0.022 0.000 1.099 120 L CA 0.425 55.277 54.840 0.020 0.000 0.828 120 L CB 0.571 42.618 42.059 -0.020 0.000 1.150 120 L HN 0.541 nan 8.230 nan 0.000 0.442 121 L N 6.960 128.205 121.223 0.036 0.000 2.371 121 L HA 0.375 4.718 4.340 0.004 0.000 0.262 121 L C -0.827 176.018 176.870 -0.042 0.000 1.054 121 L CA -0.409 54.474 54.840 0.073 0.000 0.924 121 L CB 1.046 43.196 42.059 0.152 0.000 1.295 121 L HN 0.497 nan 8.230 nan 0.000 0.441 122 L N 2.969 124.151 121.223 -0.068 0.000 2.282 122 L HA 0.485 4.828 4.340 0.004 0.000 0.288 122 L C -0.045 176.778 176.870 -0.078 0.000 1.033 122 L CA -0.016 54.754 54.840 -0.117 0.000 0.807 122 L CB 0.978 42.968 42.059 -0.115 0.000 1.209 122 L HN 0.362 nan 8.230 nan 0.000 0.423 123 N N 1.467 120.098 118.700 -0.115 0.000 2.515 123 N HA 0.285 5.027 4.740 0.004 0.000 0.279 123 N C 0.728 176.219 175.510 -0.031 0.000 1.164 123 N CA 0.308 53.290 53.050 -0.114 0.000 0.982 123 N CB 1.649 40.019 38.487 -0.195 0.000 1.170 123 N HN 0.727 nan 8.380 nan 0.000 0.474 124 T N -2.719 111.854 114.554 0.031 0.000 3.067 124 T HA 0.082 4.435 4.350 0.004 0.000 0.257 124 T C 0.856 175.649 174.700 0.155 0.000 1.105 124 T CA 0.001 62.168 62.100 0.112 0.000 1.104 124 T CB 0.029 68.989 68.868 0.154 0.000 0.925 124 T HN 0.300 nan 8.240 nan 0.000 0.498 125 V N 1.367 121.317 119.914 0.060 0.000 2.577 125 V HA 0.495 4.617 4.120 0.004 0.000 0.303 125 V C 0.220 176.139 176.094 -0.293 0.000 1.042 125 V CA -1.094 61.232 62.300 0.044 0.000 0.872 125 V CB 1.565 33.439 31.823 0.085 0.000 0.998 125 V HN 0.317 nan 8.190 nan 0.000 0.423 126 L N 4.745 125.431 121.223 -0.894 0.000 2.554 126 L HA 0.231 4.573 4.340 0.004 0.000 0.226 126 L C 0.989 177.406 176.870 -0.756 0.000 1.137 126 L CA 1.019 55.225 54.840 -1.057 0.000 0.863 126 L CB -0.254 40.798 42.059 -1.678 0.000 0.985 126 L HN 0.948 nan 8.230 nan 0.000 0.451 127 T N -3.582 110.685 114.554 -0.478 0.000 2.865 127 T HA 0.679 5.031 4.350 0.004 0.000 0.294 127 T C -0.809 173.842 174.700 -0.083 0.000 1.119 127 T CA -0.737 61.286 62.100 -0.127 0.000 1.007 127 T CB 2.826 71.797 68.868 0.171 0.000 1.225 127 T HN -0.221 nan 8.240 nan 0.000 0.515 128 V N -0.145 119.658 119.914 -0.184 0.000 3.077 128 V HA 0.594 4.717 4.120 0.004 0.000 0.299 128 V C -1.262 174.638 176.094 -0.323 0.000 1.276 128 V CA -1.024 61.126 62.300 -0.249 0.000 0.993 128 V CB 2.369 34.181 31.823 -0.019 0.000 1.076 128 V HN 1.018 nan 8.190 nan 0.000 0.434 129 R N 3.009 123.290 120.500 -0.364 0.000 2.410 129 R HA 0.694 5.037 4.340 0.004 0.000 0.288 129 R C 0.283 176.550 176.300 -0.055 0.000 1.051 129 R CA 0.204 56.160 56.100 -0.241 0.000 1.021 129 R CB 1.464 31.660 30.300 -0.174 0.000 1.032 129 R HN 1.004 nan 8.270 nan 0.000 0.481 130 A N 1.720 124.480 122.820 -0.101 0.000 2.584 130 A HA 0.205 4.528 4.320 0.004 0.000 0.239 130 A C 1.348 179.002 177.584 0.117 0.000 1.043 130 A CA 0.927 53.012 52.037 0.080 0.000 0.756 130 A CB -0.536 18.400 19.000 -0.107 0.000 0.963 130 A HN 0.994 nan 8.150 nan 0.000 0.511 131 G N 1.597 110.544 108.800 0.245 0.000 2.200 131 G HA2 -0.306 3.657 3.960 0.004 0.000 0.268 131 G HA3 -0.306 3.657 3.960 0.004 0.000 0.268 131 G C 0.240 175.000 174.900 -0.232 0.000 0.986 131 G CA 1.109 46.240 45.100 0.051 0.000 0.677 131 G HN 1.016 nan 8.290 nan 0.000 0.532 132 Q N 0.188 119.859 119.800 -0.217 0.000 2.700 132 Q HA 0.642 4.984 4.340 0.004 0.000 0.249 132 Q C 0.456 176.334 176.000 -0.203 0.000 1.033 132 Q CA -0.045 55.636 55.803 -0.204 0.000 0.804 132 Q CB 1.362 30.048 28.738 -0.087 0.000 1.164 132 Q HN 0.666 nan 8.270 nan 0.000 0.500 133 A N 1.238 123.851 122.820 -0.344 0.000 2.561 133 A HA -0.067 4.256 4.320 0.004 0.000 0.234 133 A C 0.599 178.222 177.584 0.066 0.000 1.055 133 A CA 0.641 52.625 52.037 -0.088 0.000 0.756 133 A CB -0.078 18.892 19.000 -0.050 0.000 0.986 133 A HN 0.958 nan 8.150 nan 0.000 0.505 134 H N 0.618 119.674 119.070 -0.025 0.000 3.010 134 H HA -0.236 4.323 4.556 0.004 0.000 0.272 134 H C 1.626 176.974 175.328 0.034 0.000 1.151 134 H CA 1.172 57.220 56.048 -0.001 0.000 1.159 134 H CB -1.106 28.639 29.762 -0.027 0.000 1.295 134 H HN 1.023 nan 8.280 nan 0.000 0.344 135 S N -1.176 114.547 115.700 0.039 0.000 2.447 135 S HA -0.083 4.389 4.470 0.004 0.000 0.233 135 S C 1.241 175.947 174.600 0.177 0.000 1.006 135 S CA 1.194 59.436 58.200 0.069 0.000 0.957 135 S CB -0.248 62.975 63.200 0.039 0.000 0.773 135 S HN 0.712 nan 8.310 nan 0.000 0.507 136 H N 0.380 119.429 119.070 -0.035 0.000 2.507 136 H HA 0.490 5.048 4.556 0.004 0.000 0.294 136 H C 1.269 176.591 175.328 -0.010 0.000 1.064 136 H CA 0.037 56.090 56.048 0.008 0.000 1.138 136 H CB 0.248 30.070 29.762 0.101 0.000 1.515 136 H HN 0.548 nan 8.280 nan 0.000 0.547 137 A N 0.362 123.150 122.820 -0.054 0.000 2.268 137 A HA 0.054 4.377 4.320 0.004 0.000 0.221 137 A C 1.147 178.714 177.584 -0.028 0.000 1.287 137 A CA 0.389 52.330 52.037 -0.160 0.000 0.902 137 A CB -0.023 18.586 19.000 -0.651 0.000 0.877 137 A HN 0.170 nan 8.150 nan 0.000 0.487 138 S N -1.275 114.418 115.700 -0.010 0.000 2.900 138 S HA 0.191 4.664 4.470 0.004 0.000 0.253 138 S C 0.759 175.323 174.600 -0.060 0.000 1.029 138 S CA -0.210 57.980 58.200 -0.017 0.000 1.096 138 S CB 0.125 63.316 63.200 -0.015 0.000 1.067 138 S HN 0.337 nan 8.310 nan 0.000 0.610 139 L N 1.129 122.288 121.223 -0.107 0.000 2.249 139 L HA 0.390 4.733 4.340 0.004 0.000 0.207 139 L C 1.726 178.469 176.870 -0.211 0.000 1.090 139 L CA 1.497 56.199 54.840 -0.230 0.000 0.802 139 L CB -0.341 41.470 42.059 -0.413 0.000 0.947 139 L HN 0.495 nan 8.230 nan 0.000 0.453 140 G N -3.361 105.377 108.800 -0.103 0.000 2.155 140 G HA2 -0.220 3.742 3.960 0.004 0.000 0.130 140 G HA3 -0.220 3.742 3.960 0.004 0.000 0.130 140 G C 0.604 175.609 174.900 0.174 0.000 1.027 140 G CA -0.101 45.032 45.100 0.056 0.000 0.705 140 G HN 0.271 nan 8.290 nan 0.000 0.496 141 W N 0.295 121.708 121.300 0.189 0.000 2.418 141 W HA 0.215 4.876 4.660 0.003 0.000 0.292 141 W C 2.296 179.016 176.519 0.334 0.000 1.213 141 W CA 1.182 58.686 57.345 0.264 0.000 1.283 141 W CB 0.221 29.770 29.460 0.147 0.000 1.119 141 W HN 0.414 nan 8.180 nan 0.000 0.542 142 E N -0.165 120.306 120.200 0.451 0.000 2.038 142 E HA -0.281 4.072 4.350 0.004 0.000 0.195 142 E C 2.249 179.006 176.600 0.260 0.000 1.000 142 E CA 2.439 59.021 56.400 0.304 0.000 0.803 142 E CB -0.471 29.348 29.700 0.199 0.000 0.750 142 E HN 0.048 nan 8.360 nan 0.000 0.448 143 T N -0.889 113.793 114.554 0.214 0.000 2.803 143 T HA -0.204 4.148 4.350 0.004 0.000 0.269 143 T C 1.661 176.481 174.700 0.200 0.000 1.052 143 T CA 1.416 63.565 62.100 0.081 0.000 1.136 143 T CB -0.412 68.361 68.868 -0.158 0.000 0.864 143 T HN 0.269 nan 8.240 nan 0.000 0.467 144 F N 1.607 121.783 119.950 0.376 0.000 2.084 144 F HA 0.075 4.605 4.527 0.005 0.000 0.296 144 F C 2.549 178.553 175.800 0.340 0.000 1.111 144 F CA 1.873 60.176 58.000 0.506 0.000 1.224 144 F CB -0.976 38.483 39.000 0.766 0.000 0.991 144 F HN 0.092 nan 8.300 nan 0.000 0.471 145 T N 0.206 114.911 114.554 0.251 0.000 2.803 145 T HA -0.185 4.168 4.350 0.004 0.000 0.269 145 T C 1.390 176.099 174.700 0.015 0.000 1.052 145 T CA 1.799 63.956 62.100 0.096 0.000 1.136 145 T CB -0.422 68.604 68.868 0.263 0.000 0.864 145 T HN 0.277 nan 8.240 nan 0.000 0.467 146 D N 0.411 120.840 120.400 0.049 0.000 2.123 146 D HA -0.016 4.627 4.640 0.004 0.000 0.200 146 D C 2.179 178.476 176.300 -0.007 0.000 0.976 146 D CA 0.893 54.908 54.000 0.025 0.000 0.831 146 D CB -0.190 40.626 40.800 0.026 0.000 0.974 146 D HN 0.180 nan 8.370 nan 0.000 0.469 147 K N 0.769 121.145 120.400 -0.041 0.000 2.009 147 K HA -0.118 4.204 4.320 0.004 0.000 0.210 147 K C 1.963 178.532 176.600 -0.050 0.000 1.049 147 K CA 0.965 57.222 56.287 -0.051 0.000 0.929 147 K CB -0.745 31.714 32.500 -0.069 0.000 0.714 147 K HN -0.051 nan 8.250 nan 0.000 0.440 148 V N 1.255 121.086 119.914 -0.139 0.000 2.250 148 V HA -0.328 3.795 4.120 0.004 0.000 0.253 148 V C 2.320 178.485 176.094 0.118 0.000 1.065 148 V CA 2.397 64.689 62.300 -0.013 0.000 1.039 148 V CB -0.482 31.301 31.823 -0.067 0.000 0.647 148 V HN 0.339 nan 8.190 nan 0.000 0.446 149 I N -0.021 120.603 120.570 0.089 0.000 2.226 149 I HA -0.242 3.931 4.170 0.004 0.000 0.245 149 I C 2.726 178.914 176.117 0.118 0.000 1.100 149 I CA 1.821 63.208 61.300 0.145 0.000 1.374 149 I CB -0.552 37.524 38.000 0.127 0.000 1.057 149 I HN 0.409 nan 8.210 nan 0.000 0.413 150 S N 1.353 117.096 115.700 0.071 0.000 2.359 150 S HA -0.174 4.299 4.470 0.004 0.000 0.224 150 S C 2.016 176.682 174.600 0.111 0.000 1.035 150 S CA 1.427 59.667 58.200 0.067 0.000 1.018 150 S CB -0.252 62.974 63.200 0.044 0.000 0.876 150 S HN 0.245 nan 8.310 nan 0.000 0.448 151 L N 1.333 122.618 121.223 0.105 0.000 2.083 151 L HA 0.068 4.411 4.340 0.004 0.000 0.209 151 L C 2.323 179.288 176.870 0.158 0.000 1.083 151 L CA 1.356 56.256 54.840 0.099 0.000 0.752 151 L CB -0.680 41.369 42.059 -0.016 0.000 0.899 151 L HN 0.370 nan 8.230 nan 0.000 0.433 152 I N -0.354 120.323 120.570 0.178 0.000 2.226 152 I HA -0.316 3.856 4.170 0.004 0.000 0.245 152 I C 2.435 178.677 176.117 0.208 0.000 1.100 152 I CA 1.524 62.935 61.300 0.186 0.000 1.374 152 I CB -0.510 37.618 38.000 0.212 0.000 1.057 152 I HN 0.469 nan 8.210 nan 0.000 0.413 153 N N 0.552 119.355 118.700 0.172 0.000 2.244 153 N HA -0.185 4.558 4.740 0.004 0.000 0.183 153 N C 1.791 177.496 175.510 0.326 0.000 1.016 153 N CA 1.100 54.284 53.050 0.222 0.000 0.866 153 N CB 0.170 38.690 38.487 0.056 0.000 0.980 153 N HN 0.476 nan 8.380 nan 0.000 0.430 154 Q N -0.343 119.613 119.800 0.259 0.000 2.033 154 Q HA -0.076 4.267 4.340 0.004 0.000 0.196 154 Q C 0.816 176.927 176.000 0.185 0.000 0.970 154 Q CA 1.118 57.056 55.803 0.226 0.000 0.828 154 Q CB -0.245 28.683 28.738 0.317 0.000 0.895 154 Q HN 0.603 nan 8.270 nan 0.000 0.440 155 H N -0.507 118.615 119.070 0.087 0.000 2.526 155 H HA 0.251 4.810 4.556 0.005 0.000 0.274 155 H C -0.076 175.298 175.328 0.076 0.000 0.999 155 H CA 0.150 56.233 56.048 0.057 0.000 1.157 155 H CB 0.387 30.157 29.762 0.012 0.000 1.407 155 H HN -0.111 nan 8.280 nan 0.000 0.568 156 R N 0.056 120.715 120.500 0.266 0.000 2.808 156 R HA 0.443 4.785 4.340 0.004 0.000 0.272 156 R C -0.707 175.781 176.300 0.314 0.000 0.995 156 R CA -0.689 55.567 56.100 0.259 0.000 0.917 156 R CB 2.259 32.714 30.300 0.257 0.000 1.217 156 R HN 0.236 nan 8.270 nan 0.000 0.471 157 E N -0.931 119.391 120.200 0.205 0.000 2.266 157 E HA 0.425 4.777 4.350 0.004 0.000 0.268 157 E C -0.135 176.588 176.600 0.205 0.000 0.879 157 E CA -0.198 56.249 56.400 0.078 0.000 0.762 157 E CB 1.627 31.345 29.700 0.030 0.000 1.199 157 E HN 0.745 nan 8.360 nan 0.000 0.422 158 G N 1.904 110.835 108.800 0.220 0.000 2.305 158 G HA2 -0.237 3.726 3.960 0.004 0.000 0.287 158 G HA3 -0.237 3.726 3.960 0.004 0.000 0.287 158 G C 0.036 175.328 174.900 0.654 0.000 1.036 158 G CA 0.447 45.882 45.100 0.559 0.000 0.887 158 G HN 0.323 nan 8.290 nan 0.000 0.505 159 V N -0.369 119.947 119.914 0.670 0.000 2.686 159 V HA 0.495 4.618 4.120 0.004 0.000 0.295 159 V C 0.993 177.256 176.094 0.280 0.000 1.057 159 V CA -0.656 61.886 62.300 0.403 0.000 1.012 159 V CB 1.873 33.857 31.823 0.268 0.000 1.006 159 V HN 0.275 nan 8.190 nan 0.000 0.477 160 V N 3.989 123.953 119.914 0.083 0.000 2.439 160 V HA 0.401 4.524 4.120 0.004 0.000 0.282 160 V C -0.588 175.444 176.094 -0.104 0.000 1.039 160 V CA -0.340 61.954 62.300 -0.011 0.000 0.913 160 V CB 1.039 32.862 31.823 -0.000 0.000 0.983 160 V HN 0.622 nan 8.190 nan 0.000 0.460 161 F N 4.900 124.734 119.950 -0.193 0.000 2.311 161 F HA 0.471 5.000 4.527 0.005 0.000 0.371 161 F C -0.110 175.541 175.800 -0.248 0.000 1.083 161 F CA -0.804 57.079 58.000 -0.194 0.000 1.113 161 F CB 1.312 40.200 39.000 -0.186 0.000 1.349 161 F HN 0.221 nan 8.300 nan 0.000 0.470 162 L N 5.345 126.438 121.223 -0.217 0.000 2.404 162 L HA 0.229 4.572 4.340 0.004 0.000 0.277 162 L C -0.225 176.278 176.870 -0.611 0.000 1.184 162 L CA 0.042 54.678 54.840 -0.340 0.000 1.013 162 L CB -0.460 41.338 42.059 -0.435 0.000 1.318 162 L HN 0.379 nan 8.230 nan 0.000 0.435 163 L N 3.057 124.092 121.223 -0.314 0.000 2.265 163 L HA 0.364 4.706 4.340 0.004 0.000 0.288 163 L C -0.676 176.089 176.870 -0.175 0.000 1.058 163 L CA -0.431 54.253 54.840 -0.260 0.000 0.809 163 L CB 0.832 42.862 42.059 -0.048 0.000 1.179 163 L HN 0.419 nan 8.230 nan 0.000 0.429 164 W N 2.103 123.407 121.300 0.007 0.000 2.736 164 W HA 0.651 5.313 4.660 0.004 0.000 0.335 164 W C 0.458 176.997 176.519 0.033 0.000 1.059 164 W CA -1.115 56.182 57.345 -0.079 0.000 1.226 164 W CB 1.587 30.865 29.460 -0.304 0.000 1.416 164 W HN 0.669 nan 8.180 nan 0.000 0.505 165 G N 0.974 109.941 108.800 0.279 0.000 2.764 165 G HA2 -0.213 3.749 3.960 0.004 0.000 0.686 165 G HA3 -0.213 3.749 3.960 0.004 0.000 0.686 165 G C 0.697 175.708 174.900 0.185 0.000 1.258 165 G CA -0.072 45.178 45.100 0.251 0.000 0.846 165 G HN 0.660 nan 8.290 nan 0.000 0.596 166 S N 0.297 116.080 115.700 0.138 0.000 2.419 166 S HA -0.198 4.275 4.470 0.004 0.000 0.235 166 S C 1.858 176.531 174.600 0.122 0.000 1.019 166 S CA 2.297 60.561 58.200 0.106 0.000 0.982 166 S CB -0.228 63.019 63.200 0.078 0.000 0.789 166 S HN 1.167 nan 8.310 nan 0.000 0.490 167 H N 0.210 119.313 119.070 0.055 0.000 2.363 167 H HA 0.266 4.825 4.556 0.004 0.000 0.301 167 H C 1.945 177.310 175.328 0.062 0.000 1.074 167 H CA 1.591 57.669 56.048 0.049 0.000 1.354 167 H CB -0.405 29.380 29.762 0.037 0.000 1.397 167 H HN 0.376 nan 8.280 nan 0.000 0.516 168 A N 0.708 123.592 122.820 0.106 0.000 1.859 168 A HA 0.040 4.363 4.320 0.004 0.000 0.212 168 A C 1.122 178.712 177.584 0.010 0.000 1.238 168 A CA 0.461 52.520 52.037 0.036 0.000 0.613 168 A CB -0.714 18.363 19.000 0.128 0.000 0.904 168 A HN 0.695 nan 8.150 nan 0.000 0.457 169 Q N -1.443 118.388 119.800 0.052 0.000 2.414 169 Q HA 0.348 4.690 4.340 0.004 0.000 0.288 169 Q C 0.733 176.738 176.000 0.009 0.000 1.086 169 Q CA 1.117 56.940 55.803 0.033 0.000 0.943 169 Q CB 0.058 28.841 28.738 0.074 0.000 1.282 169 Q HN 0.962 nan 8.270 nan 0.000 0.438 170 K N 0.068 120.463 120.400 -0.009 0.000 5.860 170 K HA -0.444 3.879 4.320 0.004 0.000 0.293 170 K C 1.871 178.449 176.600 -0.036 0.000 0.645 170 K CA 4.737 61.011 56.287 -0.021 0.000 0.970 170 K CB -3.002 nan 32.500 nan 0.000 0.789 170 K HN 1.383 nan 8.250 nan 0.000 0.882 171 K N -0.897 119.482 120.400 -0.035 0.000 2.125 171 K HA -0.089 4.233 4.320 0.004 0.000 0.232 171 K C 3.103 179.653 176.600 -0.083 0.000 0.868 171 K CA 3.512 59.762 56.287 -0.062 0.000 1.003 171 K CB -1.870 30.576 32.500 -0.091 0.000 0.615 171 K HN 2.330 nan 8.250 nan 0.000 0.685 172 G N -0.542 108.178 108.800 -0.132 0.000 3.392 172 G HA2 0.488 4.451 3.960 0.004 0.000 0.247 172 G HA3 0.488 4.451 3.960 0.004 0.000 0.247 172 G C 0.225 175.095 174.900 -0.051 0.000 1.161 172 G CA 0.832 45.871 45.100 -0.102 0.000 1.739 172 G HN 1.634 nan 8.290 nan 0.000 0.619 173 A N 0.960 123.749 122.820 -0.053 0.000 3.068 173 A HA 0.440 4.762 4.320 0.004 0.000 0.269 173 A C -0.780 176.743 177.584 -0.101 0.000 1.259 173 A CA -0.452 51.549 52.037 -0.061 0.000 0.938 173 A CB 0.248 19.228 19.000 -0.033 0.000 1.433 173 A HN 0.164 nan 8.150 nan 0.000 0.664 174 I N 2.661 123.172 120.570 -0.098 0.000 2.377 174 I HA 0.410 4.582 4.170 0.004 0.000 0.282 174 I C -0.342 175.694 176.117 -0.134 0.000 1.091 174 I CA -0.796 60.445 61.300 -0.099 0.000 1.207 174 I CB -0.055 37.908 38.000 -0.061 0.000 1.429 174 I HN 0.408 nan 8.210 nan 0.000 0.491 175 I N 3.309 123.751 120.570 -0.214 0.000 2.607 175 I HA 0.239 4.412 4.170 0.004 0.000 0.305 175 I C 0.639 176.665 176.117 -0.151 0.000 0.995 175 I CA -0.690 60.440 61.300 -0.283 0.000 1.148 175 I CB 1.167 38.743 38.000 -0.705 0.000 1.323 175 I HN 0.269 nan 8.210 nan 0.000 0.461 176 D N 3.224 123.596 120.400 -0.047 0.000 2.429 176 D HA 0.012 4.654 4.640 0.004 0.000 0.253 176 D C 0.813 177.105 176.300 -0.013 0.000 1.294 176 D CA 0.294 54.289 54.000 -0.008 0.000 1.063 176 D CB 0.295 41.108 40.800 0.022 0.000 1.096 176 D HN 0.283 nan 8.370 nan 0.000 0.516 177 K N 1.623 121.997 120.400 -0.044 0.000 2.588 177 K HA -0.212 4.111 4.320 0.004 0.000 0.196 177 K C 1.322 177.933 176.600 0.018 0.000 1.044 177 K CA 0.973 57.239 56.287 -0.036 0.000 0.934 177 K CB 0.091 32.566 32.500 -0.042 0.000 0.773 177 K HN 0.407 nan 8.250 nan 0.000 0.489 178 Q N -0.792 119.020 119.800 0.020 0.000 2.389 178 Q HA 0.183 4.526 4.340 0.004 0.000 0.201 178 Q C 1.740 177.765 176.000 0.042 0.000 0.956 178 Q CA 0.483 56.311 55.803 0.042 0.000 0.871 178 Q CB 0.194 28.942 28.738 0.016 0.000 0.990 178 Q HN 0.067 nan 8.270 nan 0.000 0.554 179 R N -0.643 119.827 120.500 -0.051 0.000 2.096 179 R HA -0.095 4.247 4.340 0.004 0.000 0.240 179 R C 0.065 176.199 176.300 -0.276 0.000 1.139 179 R CA 1.390 57.357 56.100 -0.222 0.000 0.952 179 R CB -0.085 29.970 30.300 -0.409 0.000 0.854 179 R HN 0.350 nan 8.270 nan 0.000 0.436 180 H N -2.656 116.473 119.070 0.099 0.000 2.771 180 H HA 0.243 4.802 4.556 0.004 0.000 0.367 180 H C -0.990 174.310 175.328 -0.047 0.000 1.172 180 H CA -0.877 55.225 56.048 0.090 0.000 1.186 180 H CB 1.379 31.175 29.762 0.056 0.000 1.790 180 H HN -0.024 nan 8.280 nan 0.000 0.556 181 H N 0.730 119.599 119.070 -0.335 0.000 2.604 181 H HA 0.376 4.935 4.556 0.004 0.000 0.306 181 H C -1.154 173.986 175.328 -0.313 0.000 1.075 181 H CA -0.613 55.028 56.048 -0.678 0.000 1.357 181 H CB 0.386 29.061 29.762 -1.812 0.000 1.426 181 H HN 0.280 nan 8.280 nan 0.000 0.470 182 V N 8.179 127.822 119.914 -0.452 0.000 2.289 182 V HA 0.178 4.300 4.120 0.004 0.000 0.272 182 V C -0.190 175.681 176.094 -0.372 0.000 1.026 182 V CA -0.625 61.489 62.300 -0.310 0.000 0.807 182 V CB 0.466 32.159 31.823 -0.216 0.000 1.044 182 V HN 0.630 nan 8.190 nan 0.000 0.443 183 L N 4.542 125.509 121.223 -0.427 0.000 2.305 183 L HA 0.531 4.874 4.340 0.004 0.000 0.281 183 L C 0.285 177.128 176.870 -0.045 0.000 1.085 183 L CA -0.239 54.364 54.840 -0.395 0.000 0.813 183 L CB 1.074 42.630 42.059 -0.838 0.000 1.157 183 L HN 0.494 nan 8.230 nan 0.000 0.436 184 K N 2.222 122.675 120.400 0.088 0.000 2.238 184 K HA 0.942 5.265 4.320 0.004 0.000 0.239 184 K C -0.867 175.942 176.600 0.347 0.000 0.987 184 K CA -0.682 55.727 56.287 0.203 0.000 0.857 184 K CB 2.323 34.876 32.500 0.089 0.000 1.154 184 K HN 0.709 nan 8.250 nan 0.000 0.439 185 A N 1.034 124.029 122.820 0.292 0.000 2.550 185 A HA 0.421 4.743 4.320 0.004 0.000 0.295 185 A C -3.052 174.634 177.584 0.170 0.000 1.001 185 A CA -1.193 50.968 52.037 0.207 0.000 0.660 185 A CB 0.691 19.735 19.000 0.072 0.000 1.308 185 A HN 0.386 nan 8.150 nan 0.000 0.426 186 P HA 0.194 nan 4.420 nan 0.000 0.272 186 P C -0.501 176.687 177.300 -0.188 0.000 1.230 186 P CA -0.013 63.088 63.100 0.002 0.000 0.788 186 P CB 0.247 31.945 31.700 -0.003 0.000 0.949 187 H N 3.728 122.678 119.070 -0.201 0.000 2.928 187 H HA 0.018 4.576 4.556 0.004 0.000 0.338 187 H C -1.268 173.624 175.328 -0.727 0.000 1.047 187 H CA -1.101 54.759 56.048 -0.313 0.000 1.435 187 H CB 0.562 30.262 29.762 -0.104 0.000 1.428 187 H HN 0.246 nan 8.280 nan 0.000 0.590 188 P HA -0.112 nan 4.420 nan 0.000 0.234 188 P C 0.557 177.595 177.300 -0.437 0.000 1.162 188 P CA 0.390 62.681 63.100 -1.348 0.000 0.759 188 P CB 0.004 30.881 31.700 -1.372 0.000 0.813 189 S N 1.797 117.525 115.700 0.047 0.000 2.558 189 S HA 0.027 4.500 4.470 0.004 0.000 0.293 189 S C -0.867 173.724 174.600 -0.015 0.000 1.292 189 S CA -0.989 57.256 58.200 0.075 0.000 1.063 189 S CB 0.072 63.300 63.200 0.047 0.000 0.831 189 S HN 0.054 nan 8.310 nan 0.000 0.499 190 P HA -0.140 nan 4.420 nan 0.000 0.218 190 P C 0.981 178.337 177.300 0.092 0.000 1.146 190 P CA 0.763 63.922 63.100 0.099 0.000 0.813 190 P CB 0.012 31.776 31.700 0.107 0.000 0.778 191 L N -1.351 119.895 121.223 0.038 0.000 2.672 191 L HA 0.250 4.593 4.340 0.004 0.000 0.236 191 L C 1.292 178.172 176.870 0.017 0.000 1.186 191 L CA 0.893 55.748 54.840 0.025 0.000 0.977 191 L CB -0.580 41.479 42.059 -0.001 0.000 1.203 191 L HN -0.061 nan 8.230 nan 0.000 0.448 192 S N -2.776 112.931 115.700 0.012 0.000 2.227 192 S HA 0.208 4.680 4.470 0.004 0.000 0.267 192 S C 1.671 176.231 174.600 -0.066 0.000 0.987 192 S CA 0.358 58.549 58.200 -0.016 0.000 1.448 192 S CB -0.536 62.645 63.200 -0.032 0.000 1.118 192 S HN 0.334 nan 8.310 nan 0.000 0.555 193 A N 1.961 124.688 122.820 -0.155 0.000 1.902 193 A HA -0.042 4.281 4.320 0.004 0.000 0.217 193 A C 1.928 179.343 177.584 -0.281 0.000 1.181 193 A CA 1.757 53.562 52.037 -0.388 0.000 0.623 193 A CB -1.149 17.398 19.000 -0.754 0.000 0.818 193 A HN 0.759 nan 8.150 nan 0.000 0.443 194 H N -1.093 117.993 119.070 0.027 0.000 2.428 194 H HA -0.036 4.522 4.556 0.004 0.000 0.296 194 H C 1.921 177.316 175.328 0.112 0.000 1.062 194 H CA 1.429 57.601 56.048 0.205 0.000 1.350 194 H CB 0.048 29.928 29.762 0.197 0.000 1.403 194 H HN 0.515 nan 8.280 nan 0.000 0.533 195 R N 0.972 121.569 120.500 0.163 0.000 4.031 195 R HA 0.336 4.679 4.340 0.004 0.000 0.269 195 R C 1.130 177.468 176.300 0.064 0.000 1.668 195 R CA 0.539 56.699 56.100 0.101 0.000 1.432 195 R CB -1.284 29.061 30.300 0.075 0.000 1.374 195 R HN 0.512 nan 8.270 nan 0.000 0.681 196 G N -1.362 107.474 108.800 0.061 0.000 2.173 196 G HA2 -0.160 3.802 3.960 0.004 0.000 0.142 196 G HA3 -0.160 3.802 3.960 0.004 0.000 0.142 196 G C 0.319 175.239 174.900 0.033 0.000 1.019 196 G CA 0.368 45.492 45.100 0.040 0.000 0.699 196 G HN 0.759 nan 8.290 nan 0.000 0.495 197 F N 0.141 119.967 119.950 -0.207 0.000 2.537 197 F HA 0.488 5.018 4.527 0.004 0.000 0.275 197 F C 1.972 177.588 175.800 -0.307 0.000 0.947 197 F CA 0.209 57.995 58.000 -0.357 0.000 1.238 197 F CB -0.194 38.460 39.000 -0.576 0.000 1.071 197 F HN -0.003 nan 8.300 nan 0.000 0.749 198 F N 1.172 120.827 119.950 -0.492 0.000 2.411 198 F HA -0.113 4.416 4.527 0.004 0.000 0.299 198 F C 2.378 177.918 175.800 -0.434 0.000 1.077 198 F CA 0.851 58.501 58.000 -0.583 0.000 1.439 198 F CB -0.547 38.243 39.000 -0.349 0.000 1.085 198 F HN 0.236 nan 8.300 nan 0.000 0.564 199 G N -0.498 108.215 108.800 -0.146 0.000 2.396 199 G HA2 -0.195 3.768 3.960 0.004 0.000 0.214 199 G HA3 -0.195 3.768 3.960 0.004 0.000 0.214 199 G C 0.781 175.598 174.900 -0.139 0.000 1.166 199 G CA 0.433 45.470 45.100 -0.104 0.000 0.793 199 G HN 0.454 nan 8.290 nan 0.000 0.533 200 C N -0.268 118.912 119.300 -0.199 0.000 2.741 200 C HA 0.541 5.004 4.460 0.004 0.000 0.403 200 C C 0.995 175.899 174.990 -0.143 0.000 1.282 200 C CA 0.161 59.107 59.018 -0.119 0.000 2.053 200 C CB -0.497 27.182 27.740 -0.102 0.000 2.731 200 C HN 0.574 nan 8.230 nan 0.000 0.680 201 N N -0.620 118.062 118.700 -0.030 0.000 2.599 201 N HA 0.216 4.959 4.740 0.004 0.000 0.309 201 N C 0.863 176.350 175.510 -0.039 0.000 1.743 201 N CA -0.146 52.873 53.050 -0.051 0.000 0.918 201 N CB -0.901 37.574 38.487 -0.021 0.000 1.339 201 N HN 0.926 nan 8.380 nan 0.000 0.493 202 H N -0.394 118.500 119.070 -0.292 0.000 2.321 202 H HA -0.158 4.401 4.556 0.004 0.000 0.295 202 H C 0.839 175.899 175.328 -0.447 0.000 1.102 202 H CA 2.028 57.865 56.048 -0.351 0.000 1.266 202 H CB 0.120 29.651 29.762 -0.386 0.000 1.363 202 H HN 0.655 nan 8.280 nan 0.000 0.492 203 F N -0.503 119.301 119.950 -0.243 0.000 2.186 203 F HA -0.146 4.383 4.527 0.004 0.000 0.299 203 F C 2.621 178.323 175.800 -0.164 0.000 1.090 203 F CA 0.588 58.213 58.000 -0.625 0.000 1.307 203 F CB -0.747 37.520 39.000 -1.222 0.000 1.019 203 F HN -0.041 nan 8.300 nan 0.000 0.489 204 V N -0.385 119.567 119.914 0.063 0.000 2.488 204 V HA -0.169 3.954 4.120 0.004 0.000 0.246 204 V C 2.196 178.372 176.094 0.137 0.000 1.046 204 V CA 1.249 63.622 62.300 0.121 0.000 1.053 204 V CB -0.244 31.621 31.823 0.069 0.000 0.679 204 V HN 0.162 nan 8.190 nan 0.000 0.458 205 L N 0.493 121.770 121.223 0.090 0.000 2.093 205 L HA -0.001 4.341 4.340 0.004 0.000 0.208 205 L C 2.625 179.607 176.870 0.186 0.000 1.085 205 L CA 2.276 57.185 54.840 0.115 0.000 0.755 205 L CB -1.337 40.748 42.059 0.045 0.000 0.904 205 L HN 0.357 nan 8.230 nan 0.000 0.435 206 A N -0.912 122.014 122.820 0.177 0.000 1.930 206 A HA -0.177 4.146 4.320 0.004 0.000 0.217 206 A C 2.151 179.925 177.584 0.317 0.000 1.175 206 A CA 1.613 53.802 52.037 0.253 0.000 0.627 206 A CB -0.476 18.696 19.000 0.288 0.000 0.815 206 A HN 0.450 nan 8.150 nan 0.000 0.443 207 N N -0.633 118.262 118.700 0.325 0.000 2.300 207 N HA -0.111 4.632 4.740 0.004 0.000 0.179 207 N C 1.872 177.495 175.510 0.189 0.000 1.016 207 N CA 1.113 54.317 53.050 0.257 0.000 0.876 207 N CB -0.345 38.316 38.487 0.291 0.000 0.979 207 N HN 0.685 nan 8.380 nan 0.000 0.432 208 Q N -0.866 119.049 119.800 0.191 0.000 2.061 208 Q HA -0.176 4.167 4.340 0.004 0.000 0.204 208 Q C 1.731 177.812 176.000 0.135 0.000 0.984 208 Q CA 1.403 57.290 55.803 0.141 0.000 0.846 208 Q CB -0.169 28.655 28.738 0.143 0.000 0.902 208 Q HN 0.351 nan 8.270 nan 0.000 0.421 209 W N 1.052 122.337 121.300 -0.024 0.000 2.329 209 W HA -0.235 4.427 4.660 0.004 0.000 0.324 209 W C 2.109 178.599 176.519 -0.048 0.000 1.222 209 W CA 1.293 58.579 57.345 -0.097 0.000 1.270 209 W CB -0.699 28.663 29.460 -0.163 0.000 1.167 209 W HN 0.145 nan 8.180 nan 0.000 0.467 210 L N 0.124 121.506 121.223 0.266 0.000 1.991 210 L HA -0.345 3.998 4.340 0.004 0.000 0.221 210 L C 2.615 179.488 176.870 0.005 0.000 1.079 210 L CA 3.061 57.982 54.840 0.134 0.000 0.778 210 L CB -2.101 40.040 42.059 0.137 0.000 0.893 210 L HN 0.319 nan 8.230 nan 0.000 0.437 211 E N -0.158 120.053 120.200 0.018 0.000 2.070 211 E HA -0.333 4.020 4.350 0.004 0.000 0.197 211 E C 2.180 178.734 176.600 -0.078 0.000 1.004 211 E CA 2.371 58.761 56.400 -0.018 0.000 0.805 211 E CB -1.258 28.447 29.700 0.009 0.000 0.744 211 E HN 0.658 nan 8.360 nan 0.000 0.451 212 Q N 0.460 120.181 119.800 -0.133 0.000 2.248 212 Q HA -0.223 4.120 4.340 0.004 0.000 0.208 212 Q C 2.194 178.054 176.000 -0.233 0.000 0.984 212 Q CA 2.044 57.725 55.803 -0.203 0.000 0.875 212 Q CB -0.833 27.717 28.738 -0.314 0.000 0.910 212 Q HN 0.847 nan 8.270 nan 0.000 0.433 213 R N -1.476 118.872 120.500 -0.253 0.000 2.334 213 R HA 0.432 4.775 4.340 0.004 0.000 0.220 213 R C 1.604 177.833 176.300 -0.118 0.000 0.917 213 R CA 0.279 56.248 56.100 -0.217 0.000 1.073 213 R CB 0.122 30.268 30.300 -0.257 0.000 1.056 213 R HN 0.573 nan 8.270 nan 0.000 0.506 214 G N 1.113 109.858 108.800 -0.091 0.000 2.205 214 G HA2 -0.331 3.632 3.960 0.004 0.000 0.261 214 G HA3 -0.331 3.632 3.960 0.004 0.000 0.261 214 G C -0.070 174.808 174.900 -0.037 0.000 0.980 214 G CA 0.160 45.226 45.100 -0.056 0.000 0.632 214 G HN 0.474 nan 8.290 nan 0.000 0.533 215 E N 0.566 120.747 120.200 -0.033 0.000 2.392 215 E HA 0.399 4.752 4.350 0.004 0.000 0.259 215 E C 0.478 177.073 176.600 -0.007 0.000 1.108 215 E CA 0.309 56.702 56.400 -0.012 0.000 0.916 215 E CB 0.672 30.376 29.700 0.007 0.000 0.989 215 E HN 0.118 nan 8.360 nan 0.000 0.432 216 T N 3.261 117.811 114.554 -0.007 0.000 2.779 216 T HA 0.144 4.496 4.350 0.004 0.000 0.296 216 T C -2.041 172.647 174.700 -0.019 0.000 0.938 216 T CA -1.809 60.283 62.100 -0.012 0.000 1.119 216 T CB 0.382 69.241 68.868 -0.014 0.000 0.891 216 T HN 0.203 nan 8.240 nan 0.000 0.526 217 P HA 0.235 nan 4.420 nan 0.000 0.273 217 P C -0.359 176.877 177.300 -0.107 0.000 1.258 217 P CA -0.259 62.825 63.100 -0.028 0.000 0.802 217 P CB 0.685 32.390 31.700 0.008 0.000 1.040 218 I N -0.050 120.393 120.570 -0.213 0.000 2.493 218 I HA 0.187 4.360 4.170 0.004 0.000 0.298 218 I C 0.344 176.161 176.117 -0.500 0.000 0.998 218 I CA -0.514 60.514 61.300 -0.454 0.000 1.137 218 I CB 1.418 38.909 38.000 -0.847 0.000 1.310 218 I HN 0.181 nan 8.210 nan 0.000 0.445 219 D N 5.315 125.492 120.400 -0.371 0.000 2.441 219 D HA 0.128 4.771 4.640 0.004 0.000 0.221 219 D C 0.217 176.409 176.300 -0.181 0.000 1.156 219 D CA -0.248 53.651 54.000 -0.167 0.000 0.896 219 D CB 0.374 41.150 40.800 -0.040 0.000 1.028 219 D HN 0.323 nan 8.370 nan 0.000 0.509 220 W N 2.811 124.077 121.300 -0.057 0.000 3.096 220 W HA 0.061 4.723 4.660 0.004 0.000 0.241 220 W C 0.935 177.730 176.519 0.460 0.000 1.316 220 W CA -0.651 56.603 57.345 -0.151 0.000 1.520 220 W CB -0.259 28.993 29.460 -0.346 0.000 1.128 220 W HN 0.299 nan 8.180 nan 0.000 0.707 221 M N 2.314 122.236 119.600 0.536 0.000 2.105 221 M HA 0.310 4.792 4.480 0.004 0.000 0.350 221 M C -2.340 174.170 176.300 0.351 0.000 1.308 221 M CA -2.212 53.308 55.300 0.366 0.000 1.108 221 M CB 0.533 33.178 32.600 0.076 0.000 1.622 221 M HN -0.340 nan 8.290 nan 0.000 0.468 222 P HA 0.338 nan 4.420 nan 0.000 0.272 222 P C -1.119 176.282 177.300 0.169 0.000 1.240 222 P CA -0.505 62.735 63.100 0.233 0.000 0.791 222 P CB 0.893 32.649 31.700 0.094 0.000 0.978 223 V N 0.433 120.481 119.914 0.222 0.000 3.096 223 V HA 0.438 4.560 4.120 0.004 0.000 0.310 223 V C -1.365 174.827 176.094 0.163 0.000 1.438 223 V CA -0.722 61.684 62.300 0.175 0.000 1.042 223 V CB 2.244 34.131 31.823 0.105 0.000 1.069 223 V HN 0.225 nan 8.190 nan 0.000 0.470 224 L N 2.468 123.719 121.223 0.047 0.000 2.341 224 L HA 0.762 5.105 4.340 0.004 0.000 0.267 224 L C -2.062 174.808 176.870 -0.000 0.000 1.009 224 L CA -1.560 53.256 54.840 -0.039 0.000 0.819 224 L CB 1.434 43.389 42.059 -0.173 0.000 1.323 224 L HN 0.619 nan 8.230 nan 0.000 0.425 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.105 63.100 0.008 0.000 0.800 225 P CB 0.000 31.712 31.700 0.020 0.000 0.726