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 2v9x_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 R N 3.779 124.283 120.500 0.007 0.000 2.536 2 R HA 0.632 4.972 4.340 -0.000 0.000 0.279 2 R C -0.717 175.583 176.300 0.001 0.000 1.001 2 R CA -0.724 55.383 56.100 0.011 0.000 1.027 2 R CB 1.104 31.409 30.300 0.008 0.000 1.096 2 R HN 0.763 nan 8.270 nan 0.000 0.502 3 L N 2.784 123.995 121.223 -0.019 0.000 2.455 3 L HA 0.088 4.427 4.340 -0.000 0.000 0.272 3 L C 1.078 177.953 176.870 0.009 0.000 1.174 3 L CA -0.512 54.300 54.840 -0.046 0.000 0.869 3 L CB 0.057 42.011 42.059 -0.175 0.000 1.130 3 L HN 0.729 nan 8.230 nan 0.000 0.474 4 C N 0.589 119.899 119.300 0.018 0.000 2.563 4 C HA 0.168 4.627 4.460 -0.000 0.000 0.358 4 C C 1.710 176.724 174.990 0.039 0.000 1.336 4 C CA -0.409 58.628 59.018 0.030 0.000 2.454 4 C CB 0.687 28.446 27.740 0.032 0.000 2.448 4 C HN 0.950 nan 8.230 nan 0.000 0.670 5 D N 1.289 121.715 120.400 0.043 0.000 2.133 5 D HA -0.305 4.335 4.640 -0.000 0.000 0.192 5 D C 1.906 178.236 176.300 0.050 0.000 1.001 5 D CA 2.204 56.234 54.000 0.049 0.000 0.844 5 D CB -0.605 40.221 40.800 0.043 0.000 0.944 5 D HN 0.824 nan 8.370 nan 0.000 0.447 6 R N 0.853 121.382 120.500 0.049 0.000 2.096 6 R HA -0.169 4.170 4.340 -0.000 0.000 0.240 6 R C 1.469 177.817 176.300 0.080 0.000 1.139 6 R CA 2.028 58.162 56.100 0.057 0.000 0.952 6 R CB -0.413 29.917 30.300 0.051 0.000 0.854 6 R HN 0.077 nan 8.270 nan 0.000 0.436 7 D N 0.025 120.479 120.400 0.090 0.000 2.224 7 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 7 D C 1.914 178.301 176.300 0.145 0.000 0.965 7 D CA 1.139 55.231 54.000 0.154 0.000 0.852 7 D CB -0.034 40.850 40.800 0.140 0.000 0.947 7 D HN 0.371 nan 8.370 nan 0.000 0.494 8 I N 1.120 121.710 120.570 0.034 0.000 2.179 8 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 8 I C 2.225 178.376 176.117 0.056 0.000 1.088 8 I CA 1.129 62.418 61.300 -0.018 0.000 1.357 8 I CB -0.168 37.839 38.000 0.012 0.000 1.051 8 I HN -0.050 nan 8.210 nan 0.000 0.409 9 E N 0.912 121.154 120.200 0.070 0.000 2.077 9 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 9 E C 2.344 178.996 176.600 0.087 0.000 0.989 9 E CA 1.311 57.751 56.400 0.066 0.000 0.800 9 E CB -0.206 29.526 29.700 0.053 0.000 0.746 9 E HN 0.529 nan 8.360 nan 0.000 0.452 10 A N 0.681 123.577 122.820 0.126 0.000 1.902 10 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 10 A C 1.668 179.330 177.584 0.129 0.000 1.181 10 A CA 1.138 53.246 52.037 0.118 0.000 0.623 10 A CB -0.895 18.187 19.000 0.137 0.000 0.818 10 A HN 0.312 nan 8.150 nan 0.000 0.443 11 W N 0.076 121.342 121.300 -0.056 0.000 2.358 11 W HA -0.053 4.607 4.660 -0.000 0.000 0.303 11 W C 2.087 178.554 176.519 -0.088 0.000 1.208 11 W CA 1.133 58.430 57.345 -0.081 0.000 1.274 11 W CB -0.778 28.607 29.460 -0.125 0.000 1.138 11 W HN 0.230 nan 8.180 nan 0.000 0.515 12 L N -0.351 120.949 121.223 0.127 0.000 2.017 12 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 12 L C 2.151 179.035 176.870 0.023 0.000 1.073 12 L CA 1.384 56.251 54.840 0.045 0.000 0.745 12 L CB -0.868 41.205 42.059 0.024 0.000 0.894 12 L HN -0.124 nan 8.230 nan 0.000 0.432 13 D N -0.029 120.385 120.400 0.023 0.000 2.104 13 D HA -0.244 4.395 4.640 -0.000 0.000 0.194 13 D C 2.001 178.289 176.300 -0.021 0.000 0.994 13 D CA 1.259 55.260 54.000 0.002 0.000 0.830 13 D CB -0.072 40.731 40.800 0.005 0.000 0.959 13 D HN 0.335 nan 8.370 nan 0.000 0.452 14 E N -0.300 119.875 120.200 -0.042 0.000 2.409 14 E HA -0.023 4.327 4.350 -0.000 0.000 0.198 14 E C 1.071 177.625 176.600 -0.075 0.000 1.024 14 E CA 0.702 57.051 56.400 -0.084 0.000 0.861 14 E CB -0.136 29.464 29.700 -0.167 0.000 0.788 14 E HN 0.308 nan 8.360 nan 0.000 0.521 15 G N 0.943 109.718 108.800 -0.042 0.000 2.155 15 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 15 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 15 G C 0.874 175.755 174.900 -0.032 0.000 0.983 15 G CA 0.581 45.663 45.100 -0.030 0.000 0.676 15 G HN 0.264 nan 8.290 nan 0.000 0.528 16 R N -1.151 119.320 120.500 -0.048 0.000 2.066 16 R HA 0.110 4.450 4.340 -0.000 0.000 0.232 16 R C 1.350 177.706 176.300 0.094 0.000 1.131 16 R CA 1.353 57.435 56.100 -0.029 0.000 0.955 16 R CB -0.139 30.054 30.300 -0.180 0.000 0.851 16 R HN 0.562 nan 8.270 nan 0.000 0.432 17 L N 0.570 121.866 121.223 0.122 0.000 2.334 17 L HA 0.320 4.659 4.340 -0.000 0.000 0.276 17 L C -0.603 176.270 176.870 0.005 0.000 1.014 17 L CA -0.425 54.445 54.840 0.049 0.000 0.815 17 L CB 2.059 44.096 42.059 -0.037 0.000 1.268 17 L HN 0.092 nan 8.230 nan 0.000 0.428 18 S N 4.510 120.209 115.700 -0.002 0.000 2.541 18 S HA 0.827 5.297 4.470 -0.000 0.000 0.280 18 S C -0.868 173.742 174.600 0.017 0.000 1.112 18 S CA -0.692 57.508 58.200 0.002 0.000 0.925 18 S CB 1.222 64.425 63.200 0.004 0.000 1.067 18 S HN 0.569 nan 8.310 nan 0.000 0.479 19 I N 2.579 123.162 120.570 0.021 0.000 2.499 19 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 19 I C -1.053 175.083 176.117 0.033 0.000 1.048 19 I CA -0.676 60.650 61.300 0.045 0.000 1.062 19 I CB 2.055 40.092 38.000 0.062 0.000 1.238 19 I HN 0.630 nan 8.210 nan 0.000 0.426 20 N N 7.235 125.955 118.700 0.032 0.000 2.461 20 N HA 0.391 5.131 4.740 -0.000 0.000 0.284 20 N C -2.764 172.758 175.510 0.021 0.000 1.049 20 N CA -1.213 51.849 53.050 0.020 0.000 0.889 20 N CB 2.636 41.129 38.487 0.010 0.000 1.365 20 N HN 0.258 nan 8.380 nan 0.000 0.499 21 P HA 0.112 nan 4.420 nan 0.000 0.271 21 P C -0.160 177.155 177.300 0.025 0.000 1.218 21 P CA -0.306 62.806 63.100 0.019 0.000 0.780 21 P CB 1.438 33.149 31.700 0.018 0.000 0.901 22 R N 3.327 123.840 120.500 0.022 0.000 2.401 22 R HA 0.235 4.575 4.340 -0.000 0.000 0.299 22 R C -2.020 174.298 176.300 0.029 0.000 1.064 22 R CA -1.271 54.845 56.100 0.026 0.000 1.000 22 R CB -0.476 29.837 30.300 0.020 0.000 0.973 22 R HN 0.353 nan 8.270 nan 0.000 0.438 23 P HA 0.154 nan 4.420 nan 0.000 0.271 23 P C -2.458 174.862 177.300 0.033 0.000 1.218 23 P CA -1.115 62.008 63.100 0.038 0.000 0.780 23 P CB 0.397 32.127 31.700 0.048 0.000 0.901 24 P HA 0.003 nan 4.420 nan 0.000 0.272 24 P C 0.907 178.225 177.300 0.029 0.000 1.240 24 P CA -0.190 62.926 63.100 0.026 0.000 0.791 24 P CB 0.706 32.420 31.700 0.023 0.000 0.978 25 V N 1.094 121.025 119.914 0.027 0.000 2.370 25 V HA -0.263 3.856 4.120 -0.000 0.000 0.252 25 V C 2.313 178.424 176.094 0.028 0.000 1.068 25 V CA 2.201 64.518 62.300 0.028 0.000 1.061 25 V CB -1.324 30.514 31.823 0.024 0.000 0.656 25 V HN 0.573 nan 8.190 nan 0.000 0.455 26 E N -0.273 119.942 120.200 0.025 0.000 2.265 26 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 26 E C 2.151 178.767 176.600 0.028 0.000 0.996 26 E CA 0.710 57.124 56.400 0.024 0.000 0.832 26 E CB -0.138 29.575 29.700 0.021 0.000 0.756 26 E HN 0.427 nan 8.360 nan 0.000 0.491 27 R N -0.103 120.416 120.500 0.032 0.000 2.334 27 R HA 0.254 4.594 4.340 -0.000 0.000 0.216 27 R C -0.014 176.314 176.300 0.046 0.000 0.905 27 R CA 0.111 56.233 56.100 0.038 0.000 1.064 27 R CB 0.458 30.782 30.300 0.040 0.000 1.046 27 R HN 0.194 nan 8.270 nan 0.000 0.508 28 I N 2.606 123.203 120.570 0.045 0.000 2.390 28 I HA 0.175 4.345 4.170 -0.000 0.000 0.283 28 I C -0.938 175.206 176.117 0.045 0.000 1.016 28 I CA -0.836 60.497 61.300 0.054 0.000 1.151 28 I CB 1.278 39.312 38.000 0.057 0.000 1.293 28 I HN 0.052 nan 8.210 nan 0.000 0.458 29 N N 3.912 122.638 118.700 0.044 0.000 2.598 29 N HA 0.721 5.460 4.740 -0.000 0.000 0.263 29 N C 0.100 175.630 175.510 0.032 0.000 1.254 29 N CA -0.191 52.879 53.050 0.035 0.000 0.863 29 N CB 1.544 40.048 38.487 0.028 0.000 1.586 29 N HN 0.630 nan 8.380 nan 0.000 0.491 30 G N 0.811 109.628 108.800 0.028 0.000 2.677 30 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.321 30 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.321 30 G C 0.441 175.358 174.900 0.028 0.000 1.181 30 G CA 1.406 46.520 45.100 0.023 0.000 0.965 30 G HN 1.752 nan 8.290 nan 0.000 0.548 31 A N 0.230 123.066 122.820 0.026 0.000 2.610 31 A HA 0.714 5.033 4.320 -0.000 0.000 0.291 31 A C 0.557 178.164 177.584 0.038 0.000 1.116 31 A CA 1.544 53.599 52.037 0.031 0.000 0.963 31 A CB 0.125 19.133 19.000 0.014 0.000 1.220 31 A HN 2.126 nan 8.150 nan 0.000 0.530 32 T N -3.113 111.469 114.554 0.045 0.000 2.883 32 T HA 0.640 4.989 4.350 -0.000 0.000 0.301 32 T C -1.017 173.729 174.700 0.077 0.000 1.158 32 T CA -0.669 61.456 62.100 0.041 0.000 1.007 32 T CB 1.724 70.599 68.868 0.010 0.000 1.186 32 T HN 0.244 nan 8.240 nan 0.000 0.499 33 V N 1.912 121.884 119.914 0.096 0.000 2.417 33 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 33 V C -0.448 175.686 176.094 0.067 0.000 1.024 33 V CA -0.883 61.483 62.300 0.108 0.000 0.861 33 V CB 1.497 33.435 31.823 0.192 0.000 0.985 33 V HN 0.922 nan 8.190 nan 0.000 0.436 34 D N 3.243 123.676 120.400 0.056 0.000 2.389 34 D HA 0.384 5.024 4.640 -0.000 0.000 0.247 34 D C 0.034 176.363 176.300 0.049 0.000 1.128 34 D CA 0.257 54.285 54.000 0.045 0.000 0.884 34 D CB 1.970 42.793 40.800 0.039 0.000 1.194 34 D HN 0.495 nan 8.370 nan 0.000 0.441 35 V N 0.093 120.034 119.914 0.045 0.000 2.919 35 V HA 0.684 4.803 4.120 -0.000 0.000 0.316 35 V C -0.042 176.081 176.094 0.047 0.000 1.077 35 V CA -1.052 61.276 62.300 0.045 0.000 0.977 35 V CB 2.252 34.098 31.823 0.038 0.000 1.039 35 V HN 0.341 nan 8.190 nan 0.000 0.441 36 R N 1.337 121.863 120.500 0.044 0.000 2.787 36 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 36 R C -1.227 175.102 176.300 0.047 0.000 0.993 36 R CA -1.012 55.117 56.100 0.047 0.000 0.993 36 R CB 2.005 32.329 30.300 0.039 0.000 1.155 36 R HN 0.700 nan 8.270 nan 0.000 0.486 37 L N 1.370 122.633 121.223 0.067 0.000 2.367 37 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 37 L C 0.432 177.313 176.870 0.019 0.000 1.129 37 L CA 0.596 55.480 54.840 0.074 0.000 0.839 37 L CB 1.102 43.256 42.059 0.158 0.000 1.133 37 L HN 0.763 nan 8.230 nan 0.000 0.453 38 G N 2.842 111.602 108.800 -0.067 0.000 2.508 38 G HA2 0.136 4.096 3.960 -0.000 0.000 0.278 38 G HA3 0.136 4.096 3.960 -0.000 0.000 0.278 38 G C 0.278 175.097 174.900 -0.135 0.000 1.389 38 G CA 0.145 45.183 45.100 -0.103 0.000 1.050 38 G HN 0.841 nan 8.290 nan 0.000 0.522 39 N N -1.340 117.285 118.700 -0.125 0.000 2.238 39 N HA 0.096 4.836 4.740 -0.000 0.000 0.235 39 N C -0.339 175.140 175.510 -0.052 0.000 1.209 39 N CA -0.207 52.847 53.050 0.007 0.000 0.879 39 N CB 0.626 39.173 38.487 0.100 0.000 1.136 39 N HN 0.315 nan 8.380 nan 0.000 0.517 40 K N 0.478 120.663 120.400 -0.359 0.000 2.244 40 K HA 0.467 4.786 4.320 -0.000 0.000 0.260 40 K C -1.278 174.922 176.600 -0.666 0.000 0.951 40 K CA -0.430 55.690 56.287 -0.278 0.000 0.826 40 K CB 1.367 33.759 32.500 -0.181 0.000 1.108 40 K HN -0.081 nan 8.250 nan 0.000 0.433 41 F N 0.583 120.493 119.950 -0.066 0.000 2.620 41 F HA 0.581 5.108 4.527 -0.000 0.000 0.320 41 F C -0.061 175.697 175.800 -0.071 0.000 1.069 41 F CA -0.981 56.933 58.000 -0.144 0.000 0.953 41 F CB 2.114 40.949 39.000 -0.276 0.000 1.322 41 F HN 0.203 nan 8.300 nan 0.000 0.479 42 R N 0.099 120.654 120.500 0.091 0.000 2.626 42 R HA 0.643 4.983 4.340 -0.000 0.000 0.274 42 R C -1.070 175.214 176.300 -0.027 0.000 1.031 42 R CA -0.556 55.545 56.100 0.002 0.000 0.898 42 R CB 2.413 32.639 30.300 -0.123 0.000 1.222 42 R HN 0.913 nan 8.270 nan 0.000 0.455 43 T N -0.984 113.548 114.554 -0.038 0.000 2.807 43 T HA 0.652 5.002 4.350 -0.000 0.000 0.277 43 T C -0.598 173.923 174.700 -0.299 0.000 1.006 43 T CA -0.594 61.508 62.100 0.004 0.000 1.006 43 T CB 0.973 69.988 68.868 0.246 0.000 1.274 43 T HN 0.212 nan 8.240 nan 0.000 0.569 44 F N -0.087 119.945 119.950 0.137 0.000 2.508 44 F HA 0.621 5.148 4.527 -0.000 0.000 0.325 44 F C 0.740 176.596 175.800 0.093 0.000 1.090 44 F CA -1.131 56.929 58.000 0.100 0.000 0.945 44 F CB 2.093 41.151 39.000 0.098 0.000 1.156 44 F HN 0.344 nan 8.300 nan 0.000 0.463 45 R N 1.160 121.789 120.500 0.214 0.000 2.335 45 R HA 0.294 4.634 4.340 -0.000 0.000 0.302 45 R C 0.943 177.285 176.300 0.069 0.000 1.147 45 R CA -0.375 55.804 56.100 0.133 0.000 1.111 45 R CB 1.128 31.441 30.300 0.023 0.000 1.122 45 R HN 1.000 nan 8.270 nan 0.000 0.557 46 G N 1.889 110.772 108.800 0.138 0.000 2.484 46 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 46 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 46 G C 1.196 176.135 174.900 0.064 0.000 1.130 46 G CA 0.264 45.424 45.100 0.099 0.000 0.784 46 G HN 0.718 nan 8.290 nan 0.000 0.543 47 H N 0.582 119.694 119.070 0.069 0.000 2.546 47 H HA -0.030 4.526 4.556 -0.000 0.000 0.277 47 H C 1.841 177.200 175.328 0.051 0.000 1.004 47 H CA 1.536 57.617 56.048 0.055 0.000 1.231 47 H CB -0.617 29.172 29.762 0.045 0.000 1.382 47 H HN 0.374 nan 8.280 nan 0.000 0.580 48 T N -2.325 112.011 114.554 -0.364 0.000 3.065 48 T HA 0.548 4.898 4.350 -0.000 0.000 0.252 48 T C 0.831 175.484 174.700 -0.077 0.000 1.099 48 T CA 0.132 62.092 62.100 -0.234 0.000 1.063 48 T CB 0.217 68.908 68.868 -0.294 0.000 0.948 48 T HN 0.553 nan 8.240 nan 0.000 0.506 49 A N -0.317 122.482 122.820 -0.036 0.000 2.572 49 A HA 0.889 5.209 4.320 -0.000 0.000 0.295 49 A C 0.988 178.609 177.584 0.062 0.000 1.072 49 A CA -0.361 51.675 52.037 -0.001 0.000 0.691 49 A CB 0.781 19.756 19.000 -0.041 0.000 1.291 49 A HN 0.254 nan 8.150 nan 0.000 0.404 50 A N 0.419 123.312 122.820 0.121 0.000 1.935 50 A HA 0.574 4.894 4.320 -0.000 0.000 0.214 50 A C 0.479 178.264 177.584 0.334 0.000 1.178 50 A CA 1.715 53.888 52.037 0.227 0.000 0.640 50 A CB -0.404 18.783 19.000 0.313 0.000 0.825 50 A HN 1.928 nan 8.150 nan 0.000 0.447 51 F N -3.907 116.054 119.950 0.018 0.000 2.858 51 F HA 0.671 5.197 4.527 -0.000 0.000 0.319 51 F C -1.625 174.188 175.800 0.022 0.000 1.166 51 F CA -1.582 56.428 58.000 0.016 0.000 0.899 51 F CB 0.802 39.809 39.000 0.012 0.000 1.332 51 F HN -0.158 nan 8.300 nan 0.000 0.461 52 I N 1.851 122.393 120.570 -0.046 0.000 2.389 52 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 52 I C -1.216 174.889 176.117 -0.020 0.000 0.999 52 I CA -0.533 60.674 61.300 -0.155 0.000 1.129 52 I CB 1.537 39.524 38.000 -0.021 0.000 1.288 52 I HN 0.509 nan 8.210 nan 0.000 0.444 53 D N 6.986 127.298 120.400 -0.147 0.000 2.441 53 D HA 0.223 4.863 4.640 -0.000 0.000 0.221 53 D C 0.958 177.283 176.300 0.043 0.000 1.156 53 D CA -0.032 54.011 54.000 0.072 0.000 0.896 53 D CB 0.916 41.761 40.800 0.075 0.000 1.028 53 D HN 0.466 nan 8.370 nan 0.000 0.509 54 L N 2.060 123.324 121.223 0.069 0.000 2.046 54 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 54 L C 1.680 178.575 176.870 0.041 0.000 1.077 54 L CA 1.112 55.982 54.840 0.050 0.000 0.747 54 L CB -0.318 41.775 42.059 0.057 0.000 0.896 54 L HN 0.371 nan 8.230 nan 0.000 0.432 55 S N -0.866 114.862 115.700 0.046 0.000 2.484 55 S HA 0.382 4.852 4.470 -0.000 0.000 0.242 55 S C 0.411 175.033 174.600 0.037 0.000 1.158 55 S CA -0.421 57.801 58.200 0.037 0.000 1.162 55 S CB 0.123 63.344 63.200 0.035 0.000 0.850 55 S HN 0.208 nan 8.310 nan 0.000 0.477 56 G N 1.737 110.558 108.800 0.035 0.000 2.525 56 G HA2 0.587 4.547 3.960 -0.000 0.000 0.287 56 G HA3 0.587 4.547 3.960 -0.000 0.000 0.287 56 G C -2.890 172.020 174.900 0.016 0.000 1.350 56 G CA -1.963 43.157 45.100 0.032 0.000 1.039 56 G HN 0.340 nan 8.290 nan 0.000 0.513 57 P HA 0.130 nan 4.420 nan 0.000 0.267 57 P C 0.690 177.988 177.300 -0.004 0.000 1.209 57 P CA -0.164 62.939 63.100 0.005 0.000 0.763 57 P CB 1.149 32.852 31.700 0.006 0.000 0.816 58 K N 3.481 123.879 120.400 -0.004 0.000 2.089 58 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 58 K C 0.875 177.468 176.600 -0.012 0.000 1.048 58 K CA 2.486 58.769 56.287 -0.008 0.000 0.926 58 K CB -0.232 32.264 32.500 -0.008 0.000 0.714 58 K HN 0.490 nan 8.250 nan 0.000 0.448 59 D N -0.233 120.160 120.400 -0.011 0.000 2.149 59 D HA -0.148 4.491 4.640 -0.000 0.000 0.201 59 D C 1.450 177.738 176.300 -0.020 0.000 0.972 59 D CA 1.112 55.104 54.000 -0.013 0.000 0.835 59 D CB -0.203 40.591 40.800 -0.010 0.000 0.966 59 D HN 0.425 nan 8.370 nan 0.000 0.476 60 E N 0.410 120.595 120.200 -0.024 0.000 2.047 60 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 60 E C 2.276 178.840 176.600 -0.061 0.000 0.987 60 E CA 0.930 57.305 56.400 -0.041 0.000 0.799 60 E CB 0.010 29.686 29.700 -0.040 0.000 0.752 60 E HN 0.151 nan 8.360 nan 0.000 0.449 61 V N 0.855 120.739 119.914 -0.049 0.000 2.295 61 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 61 V C 2.424 178.497 176.094 -0.034 0.000 1.049 61 V CA 1.930 64.201 62.300 -0.050 0.000 1.024 61 V CB -0.577 31.232 31.823 -0.024 0.000 0.648 61 V HN 0.255 nan 8.190 nan 0.000 0.447 62 S N -0.158 115.529 115.700 -0.023 0.000 2.370 62 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 62 S C 2.100 176.689 174.600 -0.018 0.000 1.033 62 S CA 1.748 59.940 58.200 -0.014 0.000 1.011 62 S CB -0.344 62.849 63.200 -0.012 0.000 0.852 62 S HN 0.626 nan 8.310 nan 0.000 0.457 63 A N 1.089 123.893 122.820 -0.027 0.000 1.930 63 A HA 0.293 4.612 4.320 -0.000 0.000 0.217 63 A C 2.443 180.004 177.584 -0.038 0.000 1.175 63 A CA 1.675 53.695 52.037 -0.028 0.000 0.627 63 A CB -1.285 17.697 19.000 -0.030 0.000 0.815 63 A HN 0.723 nan 8.150 nan 0.000 0.443 64 A N -0.081 122.704 122.820 -0.058 0.000 1.877 64 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 64 A C 2.164 179.728 177.584 -0.033 0.000 1.186 64 A CA 1.512 53.506 52.037 -0.072 0.000 0.620 64 A CB -0.638 18.282 19.000 -0.133 0.000 0.822 64 A HN 0.465 nan 8.150 nan 0.000 0.443 65 L N -0.471 120.743 121.223 -0.015 0.000 2.046 65 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 65 L C 2.039 178.914 176.870 0.010 0.000 1.077 65 L CA 1.504 56.354 54.840 0.018 0.000 0.747 65 L CB -0.649 41.426 42.059 0.027 0.000 0.896 65 L HN 0.312 nan 8.230 nan 0.000 0.432 66 D N -0.324 120.073 120.400 -0.004 0.000 2.144 66 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 66 D C 2.337 178.630 176.300 -0.013 0.000 0.978 66 D CA 0.949 54.945 54.000 -0.007 0.000 0.833 66 D CB -0.081 40.714 40.800 -0.008 0.000 0.961 66 D HN 0.202 nan 8.370 nan 0.000 0.470 67 R N 0.245 120.733 120.500 -0.020 0.000 2.075 67 R HA -0.074 4.265 4.340 -0.000 0.000 0.232 67 R C 2.335 178.614 176.300 -0.035 0.000 1.126 67 R CA 1.168 57.248 56.100 -0.034 0.000 0.963 67 R CB -0.084 30.187 30.300 -0.048 0.000 0.858 67 R HN 0.240 nan 8.270 nan 0.000 0.435 68 V N -1.861 118.052 119.914 -0.003 0.000 2.788 68 V HA 0.100 4.220 4.120 -0.000 0.000 0.251 68 V C 0.908 177.027 176.094 0.042 0.000 1.068 68 V CA 0.478 62.805 62.300 0.045 0.000 1.090 68 V CB -0.056 31.841 31.823 0.124 0.000 0.710 68 V HN 0.008 nan 8.190 nan 0.000 0.467 69 M N 3.064 122.655 119.600 -0.015 0.000 2.185 69 M HA 0.385 4.865 4.480 -0.000 0.000 0.357 69 M C 0.674 176.927 176.300 -0.078 0.000 1.260 69 M CA 0.341 55.571 55.300 -0.117 0.000 1.124 69 M CB 0.710 33.242 32.600 -0.113 0.000 1.600 69 M HN 0.653 nan 8.290 nan 0.000 0.467 70 S N 2.281 117.925 115.700 -0.092 0.000 2.587 70 S HA 0.169 4.638 4.470 -0.000 0.000 0.260 70 S C -0.060 174.531 174.600 -0.016 0.000 1.353 70 S CA -0.629 57.559 58.200 -0.020 0.000 0.995 70 S CB 0.556 63.766 63.200 0.018 0.000 0.912 70 S HN 0.606 nan 8.310 nan 0.000 0.568 71 D N 0.813 121.222 120.400 0.014 0.000 2.368 71 D HA 0.134 4.774 4.640 -0.000 0.000 0.240 71 D C 0.256 176.576 176.300 0.034 0.000 1.169 71 D CA -0.005 54.007 54.000 0.020 0.000 0.906 71 D CB 0.196 41.014 40.800 0.031 0.000 1.187 71 D HN 0.750 nan 8.370 nan 0.000 0.435 72 E N 0.417 120.636 120.200 0.031 0.000 2.415 72 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 72 E C -0.396 176.259 176.600 0.091 0.000 0.995 72 E CA -0.122 56.306 56.400 0.047 0.000 0.915 72 E CB 0.407 30.122 29.700 0.024 0.000 0.951 72 E HN 0.266 nan 8.360 nan 0.000 0.449 73 I N 4.640 125.303 120.570 0.155 0.000 2.331 73 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 73 I C -0.638 175.624 176.117 0.243 0.000 0.998 73 I CA -0.608 60.820 61.300 0.213 0.000 1.267 73 I CB 1.481 39.670 38.000 0.314 0.000 1.386 73 I HN 0.230 nan 8.210 nan 0.000 0.476 74 V N 7.569 127.593 119.914 0.183 0.000 2.409 74 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 74 V C 0.031 176.229 176.094 0.174 0.000 1.020 74 V CA -0.639 61.763 62.300 0.169 0.000 0.848 74 V CB 1.679 33.562 31.823 0.098 0.000 0.990 74 V HN 0.467 nan 8.190 nan 0.000 0.430 75 L N 4.339 125.693 121.223 0.219 0.000 2.312 75 L HA 0.470 4.809 4.340 -0.000 0.000 0.281 75 L C 0.303 177.242 176.870 0.114 0.000 1.070 75 L CA -0.644 54.295 54.840 0.165 0.000 0.805 75 L CB 0.963 43.140 42.059 0.196 0.000 1.174 75 L HN 0.579 nan 8.230 nan 0.000 0.434 76 D N 2.075 122.524 120.400 0.081 0.000 2.349 76 D HA 0.005 4.645 4.640 -0.000 0.000 0.239 76 D C 0.311 176.646 176.300 0.058 0.000 1.315 76 D CA -0.186 53.851 54.000 0.061 0.000 0.937 76 D CB 0.553 41.381 40.800 0.048 0.000 1.133 76 D HN 0.487 nan 8.370 nan 0.000 0.489 77 E N -0.508 119.719 120.200 0.045 0.000 2.383 77 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 77 E C 0.800 177.420 176.600 0.033 0.000 1.050 77 E CA 0.082 56.506 56.400 0.039 0.000 0.896 77 E CB 0.935 30.654 29.700 0.032 0.000 0.982 77 E HN 0.640 nan 8.360 nan 0.000 0.424 78 G N 2.804 111.621 108.800 0.028 0.000 2.284 78 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.247 78 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.247 78 G C 0.065 174.975 174.900 0.017 0.000 1.012 78 G CA 0.396 45.509 45.100 0.022 0.000 0.618 78 G HN 0.593 nan 8.290 nan 0.000 0.521 79 E N 0.961 121.173 120.200 0.019 0.000 2.301 79 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 79 E C 0.376 176.945 176.600 -0.053 0.000 1.030 79 E CA 0.151 56.552 56.400 0.002 0.000 0.852 79 E CB 1.372 31.087 29.700 0.025 0.000 1.060 79 E HN 0.631 nan 8.360 nan 0.000 0.401 80 A N 2.919 125.643 122.820 -0.159 0.000 2.325 80 A HA 0.444 4.764 4.320 -0.000 0.000 0.333 80 A C -1.141 176.151 177.584 -0.485 0.000 1.155 80 A CA -0.545 51.268 52.037 -0.373 0.000 0.814 80 A CB 0.503 19.116 19.000 -0.645 0.000 1.206 80 A HN 0.610 nan 8.150 nan 0.000 0.482 81 F N 1.832 121.398 119.950 -0.639 0.000 2.411 81 F HA 0.550 5.077 4.527 -0.000 0.000 0.350 81 F C -0.980 174.423 175.800 -0.662 0.000 1.114 81 F CA -0.235 57.361 58.000 -0.674 0.000 1.135 81 F CB 0.579 38.945 39.000 -1.057 0.000 1.120 81 F HN 0.514 nan 8.300 nan 0.000 0.495 82 Y N 7.194 127.143 120.300 -0.584 0.000 2.425 82 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 82 Y C -0.413 175.213 175.900 -0.456 0.000 0.976 82 Y CA -0.716 57.119 58.100 -0.440 0.000 1.190 82 Y CB 0.869 39.093 38.460 -0.393 0.000 1.136 82 Y HN 0.449 nan 8.280 nan 0.000 0.517 83 L N 5.782 126.938 121.223 -0.111 0.000 2.270 83 L HA 0.307 4.647 4.340 -0.000 0.000 0.286 83 L C -0.282 176.500 176.870 -0.147 0.000 1.059 83 L CA -0.196 54.660 54.840 0.026 0.000 0.839 83 L CB -0.375 41.741 42.059 0.095 0.000 1.221 83 L HN 0.553 nan 8.230 nan 0.000 0.431 84 H N 4.954 124.033 119.070 0.015 0.000 2.551 84 H HA 0.286 4.842 4.556 -0.000 0.000 0.358 84 H C -2.191 173.094 175.328 -0.072 0.000 1.151 84 H CA -1.749 54.284 56.048 -0.025 0.000 1.374 84 H CB 0.780 30.528 29.762 -0.024 0.000 1.473 84 H HN 0.410 nan 8.280 nan 0.000 0.574 85 P HA -0.014 nan 4.420 nan 0.000 0.264 85 P C 0.821 178.067 177.300 -0.090 0.000 1.193 85 P CA 1.150 64.199 63.100 -0.084 0.000 0.763 85 P CB 0.365 32.045 31.700 -0.033 0.000 0.810 86 G N 1.252 109.892 108.800 -0.266 0.000 2.159 86 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.256 86 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.256 86 G C -0.039 174.861 174.900 -0.001 0.000 0.977 86 G CA -0.287 44.743 45.100 -0.116 0.000 0.652 86 G HN 0.513 nan 8.290 nan 0.000 0.531 87 E N -0.404 119.753 120.200 -0.073 0.000 2.179 87 E HA 0.609 4.959 4.350 -0.000 0.000 0.275 87 E C -0.365 176.356 176.600 0.202 0.000 0.945 87 E CA -0.894 55.582 56.400 0.127 0.000 0.792 87 E CB 2.241 32.050 29.700 0.182 0.000 1.125 87 E HN 0.262 nan 8.360 nan 0.000 0.397 88 L N 2.026 123.452 121.223 0.339 0.000 2.295 88 L HA 0.629 4.968 4.340 -0.000 0.000 0.285 88 L C -0.904 176.275 176.870 0.516 0.000 1.035 88 L CA -0.240 54.844 54.840 0.408 0.000 0.806 88 L CB 1.219 43.413 42.059 0.226 0.000 1.214 88 L HN 0.598 nan 8.230 nan 0.000 0.426 89 A N 5.333 128.447 122.820 0.491 0.000 2.498 89 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 89 A C -1.482 176.248 177.584 0.244 0.000 1.075 89 A CA -0.696 51.599 52.037 0.429 0.000 0.714 89 A CB 1.194 20.422 19.000 0.381 0.000 1.299 89 A HN 0.665 nan 8.150 nan 0.000 0.407 90 L N 1.005 122.285 121.223 0.094 0.000 2.325 90 L HA 0.763 5.103 4.340 -0.000 0.000 0.279 90 L C 0.518 177.267 176.870 -0.202 0.000 1.054 90 L CA -0.289 54.504 54.840 -0.078 0.000 0.804 90 L CB 1.538 43.541 42.059 -0.094 0.000 1.200 90 L HN 0.943 nan 8.230 nan 0.000 0.436 91 A N 2.640 125.214 122.820 -0.411 0.000 2.524 91 A HA 0.867 5.186 4.320 -0.000 0.000 0.289 91 A C -1.540 175.748 177.584 -0.493 0.000 1.248 91 A CA -0.536 51.150 52.037 -0.585 0.000 0.712 91 A CB 2.128 20.775 19.000 -0.588 0.000 1.312 91 A HN 0.397 nan 8.150 nan 0.000 0.441 92 V N 0.075 119.708 119.914 -0.468 0.000 3.007 92 V HA 0.691 4.810 4.120 -0.000 0.000 0.311 92 V C 0.119 176.085 176.094 -0.213 0.000 1.120 92 V CA 0.197 62.323 62.300 -0.290 0.000 0.980 92 V CB 2.379 34.064 31.823 -0.230 0.000 1.033 92 V HN 1.516 nan 8.190 nan 0.000 0.429 93 T N 3.117 117.594 114.554 -0.128 0.000 2.918 93 T HA 0.232 4.582 4.350 -0.000 0.000 0.302 93 T C 0.966 175.638 174.700 -0.046 0.000 1.045 93 T CA 0.033 62.096 62.100 -0.062 0.000 1.114 93 T CB 1.103 69.955 68.868 -0.026 0.000 0.965 93 T HN 0.688 nan 8.240 nan 0.000 0.540 94 L N 0.629 121.839 121.223 -0.022 0.000 2.046 94 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 94 L C 0.761 177.633 176.870 0.004 0.000 1.077 94 L CA 1.669 56.503 54.840 -0.010 0.000 0.747 94 L CB -1.136 40.927 42.059 0.007 0.000 0.896 94 L HN 0.766 nan 8.230 nan 0.000 0.432 95 E N -0.226 119.985 120.200 0.018 0.000 2.331 95 E HA 0.260 4.610 4.350 -0.000 0.000 0.272 95 E C -0.164 176.465 176.600 0.047 0.000 1.036 95 E CA 0.051 56.471 56.400 0.034 0.000 0.864 95 E CB 0.932 30.661 29.700 0.049 0.000 1.035 95 E HN 0.154 nan 8.360 nan 0.000 0.408 96 S N 1.724 117.452 115.700 0.047 0.000 2.554 96 S HA 0.512 4.982 4.470 -0.000 0.000 0.278 96 S C -0.716 173.936 174.600 0.086 0.000 1.242 96 S CA -0.722 57.515 58.200 0.061 0.000 1.051 96 S CB 0.487 63.697 63.200 0.016 0.000 0.986 96 S HN 0.263 nan 8.310 nan 0.000 0.502 97 V N 3.862 123.866 119.914 0.148 0.000 2.656 97 V HA 0.570 4.690 4.120 -0.000 0.000 0.307 97 V C -0.269 175.918 176.094 0.155 0.000 1.051 97 V CA -0.696 61.712 62.300 0.180 0.000 0.893 97 V CB 2.178 34.160 31.823 0.264 0.000 0.999 97 V HN 0.927 nan 8.190 nan 0.000 0.426 98 T N 5.721 120.334 114.554 0.098 0.000 2.841 98 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 98 T C -0.663 174.092 174.700 0.092 0.000 0.991 98 T CA -0.334 61.801 62.100 0.059 0.000 0.966 98 T CB 0.944 69.809 68.868 -0.004 0.000 0.962 98 T HN 0.363 nan 8.240 nan 0.000 0.438 99 L N 5.480 126.781 121.223 0.130 0.000 2.334 99 L HA 0.560 4.900 4.340 -0.000 0.000 0.276 99 L C -2.002 174.933 176.870 0.109 0.000 1.014 99 L CA -2.441 52.473 54.840 0.123 0.000 0.815 99 L CB 2.067 44.212 42.059 0.143 0.000 1.268 99 L HN 0.354 nan 8.230 nan 0.000 0.428 100 P HA 0.098 nan 4.420 nan 0.000 0.275 100 P C 0.141 177.507 177.300 0.111 0.000 1.266 100 P CA -0.396 62.770 63.100 0.109 0.000 0.793 100 P CB 0.998 32.782 31.700 0.139 0.000 1.074 101 A N 0.574 123.449 122.820 0.091 0.000 2.121 101 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 101 A C 1.139 178.778 177.584 0.093 0.000 1.154 101 A CA 1.641 53.727 52.037 0.083 0.000 0.679 101 A CB -1.142 17.895 19.000 0.062 0.000 0.795 101 A HN 0.656 nan 8.150 nan 0.000 0.458 102 D N -1.588 118.888 120.400 0.126 0.000 2.501 102 D HA 0.365 5.005 4.640 -0.000 0.000 0.226 102 D C -0.302 176.103 176.300 0.175 0.000 1.198 102 D CA -0.216 53.872 54.000 0.147 0.000 0.830 102 D CB -0.034 40.863 40.800 0.162 0.000 1.014 102 D HN 0.203 nan 8.370 nan 0.000 0.496 103 L N 0.287 121.588 121.223 0.131 0.000 2.422 103 L HA 0.545 4.885 4.340 -0.000 0.000 0.264 103 L C -1.497 175.379 176.870 0.009 0.000 0.984 103 L CA -1.114 53.765 54.840 0.064 0.000 0.819 103 L CB 2.374 44.463 42.059 0.050 0.000 1.330 103 L HN -0.102 nan 8.230 nan 0.000 0.410 104 V N 3.545 123.429 119.914 -0.049 0.000 2.715 104 V HA 0.962 5.082 4.120 -0.000 0.000 0.310 104 V C -0.001 175.881 176.094 -0.352 0.000 1.054 104 V CA 0.152 62.306 62.300 -0.242 0.000 0.928 104 V CB 1.817 33.451 31.823 -0.315 0.000 1.007 104 V HN 0.873 nan 8.190 nan 0.000 0.437 105 G N 4.080 112.526 108.800 -0.589 0.000 2.454 105 G HA2 0.669 4.629 3.960 -0.000 0.000 0.329 105 G HA3 0.669 4.629 3.960 -0.000 0.000 0.329 105 G C -2.024 172.220 174.900 -1.094 0.000 1.177 105 G CA -0.662 44.044 45.100 -0.655 0.000 0.951 105 G HN 0.750 nan 8.290 nan 0.000 0.485 106 W N 0.827 121.854 121.300 -0.455 0.000 2.830 106 W HA 0.458 5.118 4.660 -0.000 0.000 0.335 106 W C -0.697 175.626 176.519 -0.327 0.000 1.043 106 W CA -0.821 56.264 57.345 -0.432 0.000 1.239 106 W CB 2.098 31.349 29.460 -0.348 0.000 1.378 106 W HN 0.455 nan 8.180 nan 0.000 0.456 107 L N 5.140 126.332 121.223 -0.051 0.000 2.292 107 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 107 L C -0.458 176.511 176.870 0.165 0.000 1.065 107 L CA 0.517 55.357 54.840 0.000 0.000 0.806 107 L CB 0.222 42.244 42.059 -0.062 0.000 1.175 107 L HN 0.315 nan 8.230 nan 0.000 0.431 108 D N 3.044 123.526 120.400 0.137 0.000 2.450 108 D HA 0.573 5.213 4.640 -0.000 0.000 0.238 108 D C -0.085 176.299 176.300 0.141 0.000 1.020 108 D CA -0.300 53.801 54.000 0.168 0.000 1.010 108 D CB 1.694 42.550 40.800 0.094 0.000 1.342 108 D HN 0.695 nan 8.370 nan 0.000 0.530 109 G N -0.426 108.445 108.800 0.118 0.000 2.531 109 G HA2 0.538 4.497 3.960 -0.000 0.000 0.281 109 G HA3 0.538 4.497 3.960 -0.000 0.000 0.281 109 G C -0.425 174.506 174.900 0.051 0.000 1.382 109 G CA -0.584 44.566 45.100 0.083 0.000 1.045 109 G HN 0.240 nan 8.290 nan 0.000 0.533 110 R N -0.578 119.944 120.500 0.037 0.000 2.562 110 R HA 0.380 4.719 4.340 -0.000 0.000 0.298 110 R C 1.001 177.307 176.300 0.009 0.000 0.961 110 R CA -0.453 55.660 56.100 0.022 0.000 0.881 110 R CB 1.867 32.179 30.300 0.020 0.000 1.159 110 R HN 0.507 nan 8.270 nan 0.000 0.450 111 S N 1.019 116.722 115.700 0.005 0.000 2.387 111 S HA -0.169 4.300 4.470 -0.000 0.000 0.230 111 S C 1.489 176.086 174.600 -0.005 0.000 1.035 111 S CA 1.944 60.143 58.200 -0.002 0.000 1.014 111 S CB 0.039 63.238 63.200 -0.002 0.000 0.836 111 S HN 0.650 nan 8.310 nan 0.000 0.466 112 S N 0.907 116.604 115.700 -0.004 0.000 2.399 112 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 112 S C 1.647 176.238 174.600 -0.015 0.000 1.022 112 S CA 1.136 59.331 58.200 -0.008 0.000 0.983 112 S CB -0.263 62.934 63.200 -0.006 0.000 0.803 112 S HN 0.474 nan 8.310 nan 0.000 0.480 113 L N 0.470 121.684 121.223 -0.015 0.000 2.202 113 L HA 0.134 4.474 4.340 -0.000 0.000 0.205 113 L C 2.733 179.587 176.870 -0.027 0.000 1.083 113 L CA 0.755 55.578 54.840 -0.028 0.000 0.790 113 L CB -0.672 41.370 42.059 -0.029 0.000 0.942 113 L HN 0.269 nan 8.230 nan 0.000 0.452 114 A N 0.661 123.471 122.820 -0.016 0.000 1.948 114 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 114 A C 2.297 179.871 177.584 -0.016 0.000 1.177 114 A CA 1.566 53.594 52.037 -0.015 0.000 0.636 114 A CB -0.508 18.484 19.000 -0.013 0.000 0.815 114 A HN 0.344 nan 8.150 nan 0.000 0.449 115 R N -0.834 119.657 120.500 -0.016 0.000 2.316 115 R HA 0.136 4.476 4.340 -0.000 0.000 0.202 115 R C 0.917 177.206 176.300 -0.018 0.000 1.029 115 R CA 0.622 56.714 56.100 -0.015 0.000 1.018 115 R CB -0.221 30.071 30.300 -0.013 0.000 0.888 115 R HN 0.505 nan 8.270 nan 0.000 0.471 116 L N -1.190 120.018 121.223 -0.025 0.000 2.693 116 L HA 0.289 4.629 4.340 -0.000 0.000 0.235 116 L C 1.023 177.871 176.870 -0.038 0.000 1.127 116 L CA 0.182 55.003 54.840 -0.032 0.000 0.914 116 L CB 0.761 42.795 42.059 -0.042 0.000 1.193 116 L HN 0.352 nan 8.230 nan 0.000 0.502 117 G N 0.932 109.714 108.800 -0.030 0.000 2.159 117 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.227 117 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.227 117 G C -0.164 174.719 174.900 -0.028 0.000 0.986 117 G CA -0.209 44.877 45.100 -0.025 0.000 0.651 117 G HN 0.137 nan 8.290 nan 0.000 0.523 118 L N 2.044 123.243 121.223 -0.041 0.000 2.315 118 L HA 0.742 5.082 4.340 -0.000 0.000 0.283 118 L C 0.662 177.538 176.870 0.010 0.000 1.089 118 L CA -0.217 54.595 54.840 -0.045 0.000 0.833 118 L CB 0.412 42.406 42.059 -0.109 0.000 1.170 118 L HN 0.231 nan 8.230 nan 0.000 0.442 119 M N 5.618 125.260 119.600 0.070 0.000 2.209 119 M HA 0.237 4.716 4.480 -0.000 0.000 0.355 119 M C 0.950 177.359 176.300 0.182 0.000 1.171 119 M CA -0.547 54.792 55.300 0.065 0.000 1.069 119 M CB 1.578 34.222 32.600 0.073 0.000 1.622 119 M HN 0.578 nan 8.290 nan 0.000 0.459 120 V N -0.567 119.428 119.914 0.136 0.000 3.660 120 V HA 0.200 4.320 4.120 -0.000 0.000 0.276 120 V C -0.037 176.156 176.094 0.164 0.000 1.317 120 V CA 0.616 63.093 62.300 0.295 0.000 1.097 120 V CB -1.297 30.699 31.823 0.287 0.000 0.863 120 V HN 1.034 nan 8.190 nan 0.000 0.438 121 H N -2.917 116.199 119.070 0.077 0.000 2.990 121 H HA 0.768 5.324 4.556 -0.000 0.000 0.343 121 H C -1.341 173.999 175.328 0.020 0.000 1.270 121 H CA -0.902 55.158 56.048 0.019 0.000 1.118 121 H CB 1.866 31.632 29.762 0.007 0.000 1.861 121 H HN -0.185 nan 8.280 nan 0.000 0.544 122 V N 2.482 122.486 119.914 0.151 0.000 2.454 122 V HA 0.202 4.321 4.120 -0.000 0.000 0.255 122 V C 0.471 176.644 176.094 0.131 0.000 1.009 122 V CA 0.404 62.737 62.300 0.055 0.000 1.149 122 V CB -0.332 31.498 31.823 0.012 0.000 1.418 122 V HN 1.335 nan 8.190 nan 0.000 0.567 123 T N -1.278 113.445 114.554 0.281 0.000 6.157 123 T HA -0.213 4.137 4.350 -0.000 0.000 0.281 123 T C 0.103 174.895 174.700 0.153 0.000 2.039 123 T CA 1.141 63.357 62.100 0.194 0.000 3.312 123 T CB -1.840 67.069 68.868 0.070 0.000 1.589 123 T HN 1.752 nan 8.240 nan 0.000 1.129 124 A N 1.256 124.158 122.820 0.137 0.000 2.409 124 A HA 0.770 5.089 4.320 -0.000 0.000 0.300 124 A C 0.206 177.752 177.584 -0.063 0.000 1.273 124 A CA -0.100 51.964 52.037 0.044 0.000 0.774 124 A CB 0.388 19.384 19.000 -0.006 0.000 1.144 124 A HN 1.223 nan 8.150 nan 0.000 0.472 125 H N 0.162 119.053 119.070 -0.300 0.000 3.007 125 H HA 0.423 4.979 4.556 -0.000 0.000 0.251 125 H C 0.258 175.436 175.328 -0.249 0.000 1.188 125 H CA -0.428 55.369 56.048 -0.417 0.000 1.017 125 H CB 0.185 29.444 29.762 -0.840 0.000 1.805 125 H HN 0.483 nan 8.280 nan 0.000 0.659 126 R N 1.841 122.038 120.500 -0.504 0.000 2.312 126 R HA 0.297 4.636 4.340 -0.000 0.000 0.311 126 R C -0.898 174.953 176.300 -0.749 0.000 1.004 126 R CA -0.770 54.844 56.100 -0.810 0.000 0.902 126 R CB 0.680 30.573 30.300 -0.679 0.000 1.073 126 R HN 0.234 nan 8.270 nan 0.000 0.457 127 I N 4.200 124.265 120.570 -0.842 0.000 2.330 127 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 127 I C 0.094 175.872 176.117 -0.565 0.000 1.001 127 I CA -0.632 60.220 61.300 -0.746 0.000 1.193 127 I CB 1.137 38.765 38.000 -0.621 0.000 1.345 127 I HN 0.546 nan 8.210 nan 0.000 0.461 128 D N 8.171 128.299 120.400 -0.454 0.000 2.362 128 D HA 0.199 4.839 4.640 -0.000 0.000 0.242 128 D C -2.162 174.113 176.300 -0.041 0.000 1.132 128 D CA -0.824 53.041 54.000 -0.225 0.000 0.907 128 D CB 1.012 41.743 40.800 -0.114 0.000 1.195 128 D HN 0.249 nan 8.370 nan 0.000 0.429 129 P HA 0.015 nan 4.420 nan 0.000 0.265 129 P C 0.766 178.157 177.300 0.151 0.000 1.193 129 P CA 0.338 63.482 63.100 0.072 0.000 0.765 129 P CB 0.564 32.302 31.700 0.062 0.000 0.823 130 G N 1.662 110.555 108.800 0.154 0.000 2.176 130 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 130 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 130 G C -0.023 175.006 174.900 0.216 0.000 0.979 130 G CA -0.259 44.941 45.100 0.166 0.000 0.641 130 G HN 0.643 nan 8.290 nan 0.000 0.530 131 W N 1.400 122.719 121.300 0.031 0.000 2.181 131 W HA 0.603 5.263 4.660 -0.000 0.000 0.335 131 W C -0.274 176.248 176.519 0.005 0.000 1.310 131 W CA 0.638 57.968 57.345 -0.026 0.000 1.226 131 W CB 1.242 30.598 29.460 -0.174 0.000 1.155 131 W HN 0.310 nan 8.180 nan 0.000 0.565 132 S N 3.935 119.040 115.700 -0.992 0.000 2.736 132 S HA 0.717 5.187 4.470 -0.000 0.000 0.285 132 S C -0.440 173.522 174.600 -1.063 0.000 1.163 132 S CA 0.326 58.072 58.200 -0.756 0.000 1.025 132 S CB 0.653 63.644 63.200 -0.348 0.000 1.030 132 S HN 1.091 nan 8.310 nan 0.000 0.486 133 G N 2.192 110.625 108.800 -0.613 0.000 2.353 133 G HA2 0.192 4.151 3.960 -0.000 0.000 0.308 133 G HA3 0.192 4.151 3.960 -0.000 0.000 0.308 133 G C -0.731 174.277 174.900 0.180 0.000 1.418 133 G CA -0.531 44.404 45.100 -0.276 0.000 0.966 133 G HN 0.895 nan 8.290 nan 0.000 0.638 134 C N -0.180 119.203 119.300 0.138 0.000 2.689 134 C HA 0.519 4.978 4.460 -0.000 0.000 0.409 134 C C 1.110 176.245 174.990 0.242 0.000 1.293 134 C CA 0.073 59.181 59.018 0.151 0.000 2.136 134 C CB -0.592 27.176 27.740 0.047 0.000 2.719 134 C HN 0.516 nan 8.230 nan 0.000 0.644 135 I N 2.317 122.943 120.570 0.094 0.000 2.359 135 I HA 0.266 4.436 4.170 -0.000 0.000 0.294 135 I C -0.051 175.993 176.117 -0.122 0.000 0.987 135 I CA -0.073 61.197 61.300 -0.049 0.000 1.225 135 I CB 1.043 38.962 38.000 -0.136 0.000 1.366 135 I HN 0.327 nan 8.210 nan 0.000 0.466 136 V N 7.595 127.402 119.914 -0.178 0.000 2.498 136 V HA 0.287 4.407 4.120 -0.000 0.000 0.279 136 V C 0.164 176.100 176.094 -0.263 0.000 1.048 136 V CA -0.353 61.815 62.300 -0.221 0.000 0.967 136 V CB 1.220 32.913 31.823 -0.218 0.000 0.988 136 V HN 0.438 nan 8.190 nan 0.000 0.473 137 L N 5.003 126.022 121.223 -0.339 0.000 2.317 137 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 137 L C -0.403 176.205 176.870 -0.437 0.000 1.024 137 L CA -0.588 53.997 54.840 -0.425 0.000 0.810 137 L CB 1.616 43.249 42.059 -0.710 0.000 1.240 137 L HN 0.604 nan 8.230 nan 0.000 0.427 138 D N 3.889 124.142 120.400 -0.245 0.000 2.460 138 D HA 0.312 4.952 4.640 -0.000 0.000 0.232 138 D C -0.637 175.683 176.300 0.033 0.000 1.079 138 D CA -0.149 53.805 54.000 -0.077 0.000 0.864 138 D CB 1.172 41.992 40.800 0.033 0.000 1.048 138 D HN 0.208 nan 8.370 nan 0.000 0.523 139 F N 1.640 121.661 119.950 0.119 0.000 2.396 139 F HA 0.290 4.817 4.527 -0.000 0.000 0.343 139 F C -0.071 175.855 175.800 0.210 0.000 1.104 139 F CA -0.887 57.189 58.000 0.126 0.000 1.161 139 F CB 1.117 40.177 39.000 0.099 0.000 1.146 139 F HN 0.293 nan 8.300 nan 0.000 0.522 140 Y N 3.406 123.858 120.300 0.253 0.000 2.421 140 Y HA 0.305 4.855 4.550 -0.000 0.000 0.339 140 Y C -0.991 174.961 175.900 0.087 0.000 0.996 140 Y CA -1.317 56.870 58.100 0.144 0.000 1.046 140 Y CB 1.238 39.745 38.460 0.080 0.000 1.226 140 Y HN 0.494 nan 8.280 nan 0.000 0.445 141 N N 2.675 121.079 118.700 -0.493 0.000 2.462 141 N HA 0.120 4.860 4.740 -0.000 0.000 0.242 141 N C -0.045 175.143 175.510 -0.537 0.000 1.010 141 N CA 0.238 53.067 53.050 -0.369 0.000 0.939 141 N CB 1.084 39.429 38.487 -0.237 0.000 1.127 141 N HN 0.650 nan 8.380 nan 0.000 0.509 142 S N 0.916 116.491 115.700 -0.208 0.000 2.575 142 S HA 0.261 4.731 4.470 -0.000 0.000 0.215 142 S C 0.988 175.573 174.600 -0.026 0.000 0.966 142 S CA -0.319 57.867 58.200 -0.024 0.000 0.911 142 S CB 0.020 63.320 63.200 0.166 0.000 0.780 142 S HN 0.430 nan 8.310 nan 0.000 0.514 143 G N 1.149 109.911 108.800 -0.063 0.000 2.531 143 G HA2 0.469 4.429 3.960 -0.000 0.000 0.281 143 G HA3 0.469 4.429 3.960 -0.000 0.000 0.281 143 G C 0.391 175.269 174.900 -0.037 0.000 1.382 143 G CA -0.680 44.396 45.100 -0.040 0.000 1.045 143 G HN 0.120 nan 8.290 nan 0.000 0.533 144 K N -1.242 119.142 120.400 -0.026 0.000 2.354 144 K HA 0.306 4.626 4.320 -0.000 0.000 0.194 144 K C 0.167 176.757 176.600 -0.016 0.000 1.038 144 K CA 0.064 56.342 56.287 -0.016 0.000 1.052 144 K CB 0.230 32.724 32.500 -0.011 0.000 0.861 144 K HN 0.169 nan 8.250 nan 0.000 0.535 145 L N 1.299 122.506 121.223 -0.028 0.000 2.341 145 L HA 0.387 4.726 4.340 -0.000 0.000 0.267 145 L C -2.528 174.310 176.870 -0.054 0.000 1.009 145 L CA -2.219 52.605 54.840 -0.028 0.000 0.819 145 L CB 1.784 43.826 42.059 -0.028 0.000 1.323 145 L HN -0.209 nan 8.230 nan 0.000 0.425 146 P HA 0.188 nan 4.420 nan 0.000 0.268 146 P C -1.237 175.992 177.300 -0.118 0.000 1.205 146 P CA 0.061 63.053 63.100 -0.179 0.000 0.771 146 P CB 0.379 31.895 31.700 -0.306 0.000 0.858 147 L N 2.006 123.149 121.223 -0.133 0.000 2.313 147 L HA 0.603 4.943 4.340 -0.000 0.000 0.283 147 L C 0.365 177.164 176.870 -0.118 0.000 1.013 147 L CA -1.073 53.704 54.840 -0.105 0.000 0.816 147 L CB 1.706 43.687 42.059 -0.130 0.000 1.236 147 L HN 0.304 nan 8.230 nan 0.000 0.419 148 A N 5.832 128.588 122.820 -0.107 0.000 2.343 148 A HA 0.594 4.914 4.320 -0.000 0.000 0.305 148 A C -0.299 177.150 177.584 -0.224 0.000 1.308 148 A CA -0.299 51.575 52.037 -0.272 0.000 0.949 148 A CB -0.142 18.745 19.000 -0.188 0.000 1.148 148 A HN 0.667 nan 8.150 nan 0.000 0.545 149 L N 3.496 124.583 121.223 -0.228 0.000 2.275 149 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 149 L C 0.427 177.254 176.870 -0.072 0.000 1.046 149 L CA -0.300 54.471 54.840 -0.115 0.000 0.805 149 L CB 1.198 43.217 42.059 -0.067 0.000 1.193 149 L HN 0.698 nan 8.230 nan 0.000 0.426 150 R N 3.231 123.727 120.500 -0.007 0.000 2.562 150 R HA 0.443 4.783 4.340 -0.000 0.000 0.298 150 R C -2.525 173.840 176.300 0.108 0.000 0.961 150 R CA -2.016 54.104 56.100 0.032 0.000 0.881 150 R CB 1.683 31.982 30.300 -0.002 0.000 1.159 150 R HN 0.284 nan 8.270 nan 0.000 0.450 151 P HA -0.068 nan 4.420 nan 0.000 0.264 151 P C 0.656 178.004 177.300 0.080 0.000 1.183 151 P CA 1.140 64.322 63.100 0.138 0.000 0.763 151 P CB 0.598 32.378 31.700 0.133 0.000 0.807 152 G N 1.895 110.735 108.800 0.066 0.000 2.234 152 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 152 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 152 G C 0.236 175.163 174.900 0.045 0.000 0.997 152 G CA 0.221 45.349 45.100 0.047 0.000 0.623 152 G HN 0.672 nan 8.290 nan 0.000 0.514 153 M N 0.976 120.607 119.600 0.051 0.000 2.245 153 M HA 0.657 5.136 4.480 -0.000 0.000 0.330 153 M C 0.420 176.747 176.300 0.046 0.000 1.098 153 M CA -0.192 55.132 55.300 0.040 0.000 1.172 153 M CB 0.539 33.156 32.600 0.030 0.000 1.467 153 M HN 0.033 nan 8.290 nan 0.000 0.454 154 L N 3.201 124.446 121.223 0.036 0.000 2.418 154 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 154 L C 0.580 177.478 176.870 0.046 0.000 1.135 154 L CA -0.052 54.812 54.840 0.040 0.000 0.870 154 L CB 0.615 42.692 42.059 0.031 0.000 1.154 154 L HN 0.847 nan 8.230 nan 0.000 0.462 155 I N 1.330 121.940 120.570 0.067 0.000 4.471 155 I HA 0.415 4.585 4.170 -0.000 0.000 0.326 155 I C 0.725 176.904 176.117 0.104 0.000 1.300 155 I CA 0.293 61.652 61.300 0.099 0.000 1.237 155 I CB 0.825 38.930 38.000 0.174 0.000 1.195 155 I HN 0.603 nan 8.210 nan 0.000 0.427 156 G N 0.033 108.880 108.800 0.078 0.000 2.490 156 G HA2 0.717 4.676 3.960 -0.000 0.000 0.308 156 G HA3 0.717 4.676 3.960 -0.000 0.000 0.308 156 G C -1.938 172.990 174.900 0.047 0.000 1.286 156 G CA -0.059 45.084 45.100 0.071 0.000 0.825 156 G HN 0.316 nan 8.290 nan 0.000 0.479 157 A N -0.725 122.116 122.820 0.035 0.000 2.486 157 A HA 0.809 5.129 4.320 -0.000 0.000 0.300 157 A C -1.258 176.306 177.584 -0.033 0.000 1.048 157 A CA -0.485 51.558 52.037 0.011 0.000 0.696 157 A CB 1.399 20.407 19.000 0.014 0.000 1.278 157 A HN 0.845 nan 8.150 nan 0.000 0.405 158 L N 2.091 123.261 121.223 -0.088 0.000 2.322 158 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 158 L C 0.476 177.093 176.870 -0.422 0.000 1.014 158 L CA -0.501 54.172 54.840 -0.280 0.000 0.815 158 L CB 2.117 43.986 42.059 -0.316 0.000 1.247 158 L HN 0.894 nan 8.230 nan 0.000 0.421 159 S N 1.403 116.796 115.700 -0.511 0.000 2.648 159 S HA 0.816 5.286 4.470 -0.000 0.000 0.305 159 S C -0.944 173.182 174.600 -0.790 0.000 1.094 159 S CA -0.687 57.231 58.200 -0.470 0.000 0.983 159 S CB 1.824 64.954 63.200 -0.117 0.000 1.101 159 S HN 0.290 nan 8.310 nan 0.000 0.514 160 F N -0.046 119.905 119.950 0.003 0.000 2.561 160 F HA 0.573 5.099 4.527 -0.000 0.000 0.313 160 F C 0.026 175.781 175.800 -0.074 0.000 1.126 160 F CA -0.533 57.416 58.000 -0.084 0.000 0.918 160 F CB 2.203 41.067 39.000 -0.226 0.000 1.199 160 F HN 0.742 nan 8.300 nan 0.000 0.444 161 E N 4.361 124.640 120.200 0.133 0.000 2.216 161 E HA 0.433 4.783 4.350 -0.000 0.000 0.260 161 E C -2.760 173.864 176.600 0.041 0.000 0.880 161 E CA -2.586 53.879 56.400 0.109 0.000 0.765 161 E CB 2.019 31.884 29.700 0.274 0.000 1.174 161 E HN 0.166 nan 8.360 nan 0.000 0.417 162 P HA -0.007 nan 4.420 nan 0.000 0.266 162 P C -0.595 176.755 177.300 0.084 0.000 1.195 162 P CA 0.303 63.431 63.100 0.047 0.000 0.768 162 P CB 0.517 32.270 31.700 0.087 0.000 0.838 163 L N 1.537 122.818 121.223 0.097 0.000 2.454 163 L HA 0.190 4.530 4.340 -0.000 0.000 0.256 163 L C 1.878 178.799 176.870 0.085 0.000 1.136 163 L CA -0.185 54.707 54.840 0.088 0.000 0.804 163 L CB 0.498 42.604 42.059 0.079 0.000 1.181 163 L HN 0.411 nan 8.230 nan 0.000 0.469 164 S N -0.849 114.893 115.700 0.071 0.000 2.442 164 S HA 0.068 4.538 4.470 -0.000 0.000 0.236 164 S C 0.642 175.278 174.600 0.060 0.000 1.007 164 S CA 0.461 58.698 58.200 0.061 0.000 0.965 164 S CB -0.213 63.018 63.200 0.051 0.000 0.773 164 S HN 0.884 nan 8.310 nan 0.000 0.504 165 G N 0.704 109.542 108.800 0.063 0.000 2.550 165 G HA2 0.544 4.504 3.960 -0.000 0.000 0.293 165 G HA3 0.544 4.504 3.960 -0.000 0.000 0.293 165 G C -3.488 171.450 174.900 0.063 0.000 1.402 165 G CA -1.189 43.946 45.100 0.059 0.000 0.784 165 G HN 0.076 nan 8.290 nan 0.000 0.482 166 P HA 0.427 nan 4.420 nan 0.000 0.271 166 P C 0.156 177.486 177.300 0.050 0.000 1.216 166 P CA 0.140 63.274 63.100 0.057 0.000 0.776 166 P CB 1.142 32.869 31.700 0.044 0.000 0.881 167 A N 3.287 126.140 122.820 0.054 0.000 2.511 167 A HA 0.122 4.442 4.320 -0.000 0.000 0.242 167 A C 1.503 179.111 177.584 0.040 0.000 1.069 167 A CA -0.259 51.808 52.037 0.049 0.000 0.763 167 A CB -0.180 18.854 19.000 0.056 0.000 1.001 167 A HN 0.406 nan 8.150 nan 0.000 0.498 168 V N 2.801 122.735 119.914 0.033 0.000 2.649 168 V HA -0.020 4.100 4.120 -0.000 0.000 0.248 168 V C 1.386 177.494 176.094 0.023 0.000 1.054 168 V CA 1.533 63.848 62.300 0.025 0.000 1.073 168 V CB -0.542 31.294 31.823 0.021 0.000 0.699 168 V HN 0.782 nan 8.190 nan 0.000 0.463 169 R N 1.029 121.546 120.500 0.029 0.000 2.724 169 R HA 0.297 4.636 4.340 -0.000 0.000 0.284 169 R C -2.560 173.767 176.300 0.046 0.000 1.481 169 R CA -1.309 54.806 56.100 0.025 0.000 1.652 169 R CB 0.938 31.249 30.300 0.017 0.000 1.175 169 R HN 0.376 nan 8.270 nan 0.000 0.613 170 P HA -0.003 nan 4.420 nan 0.000 0.278 170 P C 0.161 177.537 177.300 0.126 0.000 1.258 170 P CA -0.454 62.707 63.100 0.100 0.000 0.811 170 P CB 0.896 32.649 31.700 0.088 0.000 1.063 171 Y N 1.801 122.139 120.300 0.064 0.000 2.207 171 Y HA -0.262 4.288 4.550 -0.000 0.000 0.287 171 Y C 2.257 178.188 175.900 0.051 0.000 1.156 171 Y CA 2.484 60.637 58.100 0.088 0.000 1.182 171 Y CB -0.500 38.070 38.460 0.183 0.000 0.979 171 Y HN 0.394 nan 8.280 nan 0.000 0.521 172 N N 0.123 118.898 118.700 0.125 0.000 2.381 172 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 172 N C 1.369 176.854 175.510 -0.041 0.000 1.025 172 N CA 1.305 54.366 53.050 0.019 0.000 0.888 172 N CB -0.485 38.016 38.487 0.024 0.000 0.965 172 N HN 0.402 nan 8.380 nan 0.000 0.438 173 R N -0.304 120.174 120.500 -0.036 0.000 2.334 173 R HA 0.231 4.571 4.340 -0.000 0.000 0.212 173 R C 0.156 176.411 176.300 -0.074 0.000 0.897 173 R CA -0.301 55.771 56.100 -0.046 0.000 1.056 173 R CB 0.532 30.821 30.300 -0.019 0.000 1.046 173 R HN 0.113 nan 8.270 nan 0.000 0.513 174 R N 1.595 122.021 120.500 -0.124 0.000 2.316 174 R HA -0.018 4.322 4.340 -0.000 0.000 0.314 174 R C 0.984 177.187 176.300 -0.161 0.000 1.069 174 R CA -0.039 55.976 56.100 -0.142 0.000 0.959 174 R CB 0.834 31.017 30.300 -0.194 0.000 0.987 174 R HN 0.302 nan 8.270 nan 0.000 0.446 175 E N 1.939 122.074 120.200 -0.108 0.000 2.110 175 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 175 E C 0.502 177.033 176.600 -0.114 0.000 0.988 175 E CA 1.614 57.956 56.400 -0.098 0.000 0.804 175 E CB 0.012 29.672 29.700 -0.066 0.000 0.745 175 E HN 0.610 nan 8.360 nan 0.000 0.458 176 D N 1.178 121.510 120.400 -0.113 0.000 2.325 176 D HA 0.128 4.768 4.640 -0.000 0.000 0.225 176 D C 0.141 176.348 176.300 -0.155 0.000 1.096 176 D CA 0.097 54.031 54.000 -0.110 0.000 0.844 176 D CB -0.099 40.657 40.800 -0.072 0.000 0.925 176 D HN 0.300 nan 8.370 nan 0.000 0.513 177 A N 0.797 123.465 122.820 -0.254 0.000 2.520 177 A HA 0.129 4.448 4.320 -0.000 0.000 0.245 177 A C 1.087 178.518 177.584 -0.255 0.000 1.072 177 A CA -0.216 51.579 52.037 -0.403 0.000 0.761 177 A CB 0.418 18.834 19.000 -0.973 0.000 1.004 177 A HN 0.128 nan 8.150 nan 0.000 0.499 178 K N 1.044 121.329 120.400 -0.192 0.000 2.323 178 K HA 0.066 4.386 4.320 -0.000 0.000 0.197 178 K C -0.297 176.065 176.600 -0.397 0.000 1.043 178 K CA 1.144 57.183 56.287 -0.414 0.000 0.997 178 K CB 0.198 32.189 32.500 -0.848 0.000 0.807 178 K HN 0.825 nan 8.250 nan 0.000 0.497 179 Y N 0.746 121.257 120.300 0.352 0.000 2.706 179 Y HA 0.256 4.806 4.550 -0.000 0.000 0.255 179 Y C -0.313 175.802 175.900 0.357 0.000 1.163 179 Y CA -0.861 57.468 58.100 0.380 0.000 1.174 179 Y CB 0.470 39.205 38.460 0.457 0.000 1.200 179 Y HN -0.259 nan 8.280 nan 0.000 0.544 180 R N 1.554 122.248 120.500 0.324 0.000 2.502 180 R HA -0.043 4.297 4.340 -0.000 0.000 0.292 180 R C 0.093 176.350 176.300 -0.071 0.000 0.998 180 R CA 0.565 56.709 56.100 0.074 0.000 1.056 180 R CB -0.267 30.029 30.300 -0.006 0.000 0.939 180 R HN 0.543 nan 8.270 nan 0.000 0.411 181 N N 1.182 119.721 118.700 -0.268 0.000 2.738 181 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 181 N C -0.536 174.911 175.510 -0.106 0.000 1.047 181 N CA 0.461 53.380 53.050 -0.219 0.000 0.707 181 N CB -0.614 37.793 38.487 -0.134 0.000 0.937 181 N HN 0.659 nan 8.380 nan 0.000 0.545 182 Q N 0.553 120.309 119.800 -0.074 0.000 2.327 182 Q HA 0.143 4.483 4.340 -0.000 0.000 0.254 182 Q C 0.373 176.390 176.000 0.029 0.000 0.952 182 Q CA 0.087 55.931 55.803 0.069 0.000 0.884 182 Q CB 1.027 29.917 28.738 0.253 0.000 1.224 182 Q HN 0.469 nan 8.270 nan 0.000 0.422 183 Q N 2.104 121.917 119.800 0.021 0.000 2.471 183 Q HA 0.279 4.619 4.340 -0.000 0.000 0.259 183 Q C 0.319 176.309 176.000 -0.017 0.000 0.850 183 Q CA 0.499 56.300 55.803 -0.003 0.000 0.981 183 Q CB 1.170 29.900 28.738 -0.014 0.000 1.180 183 Q HN 0.836 nan 8.270 nan 0.000 0.571 184 G N -0.134 108.655 108.800 -0.019 0.000 2.736 184 G HA2 0.546 4.505 3.960 -0.000 0.000 0.229 184 G HA3 0.546 4.505 3.960 -0.000 0.000 0.229 184 G C -0.861 173.995 174.900 -0.074 0.000 1.380 184 G CA -0.248 44.822 45.100 -0.051 0.000 1.040 184 G HN 0.192 nan 8.290 nan 0.000 0.568 185 A N 0.099 122.857 122.820 -0.105 0.000 2.981 185 A HA 0.492 4.811 4.320 -0.000 0.000 0.280 185 A C 0.122 177.662 177.584 -0.074 0.000 1.743 185 A CA -0.230 51.730 52.037 -0.128 0.000 1.430 185 A CB -0.816 18.083 19.000 -0.169 0.000 1.085 185 A HN 0.453 nan 8.150 nan 0.000 0.597 186 V N 2.293 122.182 119.914 -0.040 0.000 2.508 186 V HA 0.338 4.458 4.120 -0.000 0.000 0.281 186 V C 1.126 177.230 176.094 0.018 0.000 1.041 186 V CA 0.134 62.446 62.300 0.021 0.000 1.016 186 V CB 0.474 32.359 31.823 0.103 0.000 0.984 186 V HN 0.883 nan 8.190 nan 0.000 0.478 187 A N 4.416 127.257 122.820 0.036 0.000 2.346 187 A HA 0.435 4.755 4.320 -0.000 0.000 0.252 187 A C 0.819 178.489 177.584 0.143 0.000 1.089 187 A CA 0.052 52.114 52.037 0.043 0.000 0.797 187 A CB 0.281 19.288 19.000 0.012 0.000 1.047 187 A HN 0.939 nan 8.150 nan 0.000 0.494 188 S N -0.538 115.253 115.700 0.151 0.000 2.563 188 S HA 0.044 4.513 4.470 -0.000 0.000 0.294 188 S C 0.742 175.468 174.600 0.210 0.000 1.279 188 S CA 0.144 58.475 58.200 0.217 0.000 1.069 188 S CB -0.103 63.202 63.200 0.175 0.000 0.828 188 S HN 0.557 nan 8.310 nan 0.000 0.497 189 R N 3.651 124.306 120.500 0.258 0.000 2.694 189 R HA 0.236 4.576 4.340 -0.000 0.000 0.334 189 R C 1.168 177.488 176.300 0.033 0.000 1.143 189 R CA -0.272 55.870 56.100 0.069 0.000 1.073 189 R CB -0.142 30.091 30.300 -0.111 0.000 1.366 189 R HN 0.667 nan 8.270 nan 0.000 0.577 190 I N 2.504 123.126 120.570 0.086 0.000 2.423 190 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 190 I C 1.702 177.836 176.117 0.028 0.000 1.151 190 I CA 1.656 62.994 61.300 0.064 0.000 1.421 190 I CB -0.049 37.998 38.000 0.077 0.000 1.079 190 I HN 0.261 nan 8.210 nan 0.000 0.431 191 D N 0.037 120.448 120.400 0.019 0.000 2.309 191 D HA -0.227 4.413 4.640 -0.000 0.000 0.212 191 D C 1.463 177.756 176.300 -0.012 0.000 0.968 191 D CA 0.952 54.953 54.000 0.002 0.000 0.882 191 D CB -0.513 40.287 40.800 -0.001 0.000 0.918 191 D HN 0.335 nan 8.370 nan 0.000 0.503 192 K N 0.374 120.759 120.400 -0.026 0.000 2.418 192 K HA 0.040 4.359 4.320 -0.000 0.000 0.195 192 K C 0.401 176.980 176.600 -0.034 0.000 1.035 192 K CA -0.071 56.190 56.287 -0.044 0.000 1.003 192 K CB -0.109 32.341 32.500 -0.083 0.000 0.793 192 K HN 0.177 nan 8.250 nan 0.000 0.494 193 D N 0.000 120.389 120.400 -0.018 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 193 D CB 0.000 40.806 40.800 0.011 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683