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 1b99_1_E DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.031 176.094 -0.105 0.000 1.182 6 V CA 0.000 62.257 62.300 -0.073 0.000 1.235 6 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 7 N N 3.161 121.745 118.700 -0.193 0.000 2.322 7 N HA 0.232 4.971 4.740 -0.002 0.000 0.194 7 N C 0.562 175.990 175.510 -0.138 0.000 1.126 7 N CA -0.101 52.784 53.050 -0.276 0.000 0.845 7 N CB 0.249 38.270 38.487 -0.777 0.000 0.976 7 N HN 0.521 nan 8.380 nan 0.000 0.475 8 K N 0.801 121.148 120.400 -0.088 0.000 2.500 8 K HA 0.066 4.385 4.320 -0.002 0.000 0.206 8 K C -0.127 176.454 176.600 -0.031 0.000 1.034 8 K CA -0.019 56.241 56.287 -0.045 0.000 1.179 8 K CB 0.276 32.752 32.500 -0.040 0.000 0.884 8 K HN 0.383 nan 8.250 nan 0.000 0.493 9 E N 1.633 121.812 120.200 -0.034 0.000 2.354 9 E HA 0.102 4.451 4.350 -0.002 0.000 0.269 9 E C -0.645 175.928 176.600 -0.045 0.000 1.036 9 E CA -0.118 56.261 56.400 -0.035 0.000 0.876 9 E CB 0.709 30.386 29.700 -0.039 0.000 1.009 9 E HN 0.081 nan 8.360 nan 0.000 0.416 10 R N 1.751 122.227 120.500 -0.041 0.000 2.807 10 R HA 0.456 4.795 4.340 -0.002 0.000 0.276 10 R C -0.802 175.476 176.300 -0.037 0.000 0.979 10 R CA -0.761 55.312 56.100 -0.045 0.000 0.928 10 R CB 2.333 32.616 30.300 -0.028 0.000 1.191 10 R HN 0.475 nan 8.270 nan 0.000 0.471 11 T N 0.557 115.085 114.554 -0.043 0.000 2.883 11 T HA 0.519 4.868 4.350 -0.002 0.000 0.296 11 T C -1.818 172.916 174.700 0.056 0.000 1.117 11 T CA -0.574 61.523 62.100 -0.005 0.000 1.006 11 T CB 1.076 69.893 68.868 -0.085 0.000 1.191 11 T HN 0.364 nan 8.240 nan 0.000 0.508 12 F N 3.856 123.784 119.950 -0.037 0.000 2.411 12 F HA 0.742 5.269 4.527 -0.001 0.000 0.352 12 F C -1.407 174.376 175.800 -0.027 0.000 1.123 12 F CA -0.863 57.125 58.000 -0.020 0.000 1.044 12 F CB 0.541 39.563 39.000 0.037 0.000 1.135 12 F HN 0.411 nan 8.300 nan 0.000 0.461 13 L N 5.727 126.534 121.223 -0.694 0.000 2.342 13 L HA 0.893 5.232 4.340 -0.002 0.000 0.271 13 L C -0.733 175.641 176.870 -0.828 0.000 1.008 13 L CA -1.131 53.380 54.840 -0.549 0.000 0.818 13 L CB 2.006 43.861 42.059 -0.340 0.000 1.296 13 L HN 0.749 nan 8.230 nan 0.000 0.427 14 A N 2.092 124.630 122.820 -0.470 0.000 2.476 14 A HA 0.604 4.923 4.320 -0.002 0.000 0.280 14 A C -1.020 176.476 177.584 -0.145 0.000 1.081 14 A CA -0.439 51.332 52.037 -0.443 0.000 0.753 14 A CB 1.283 19.909 19.000 -0.622 0.000 1.248 14 A HN 0.327 nan 8.150 nan 0.000 0.424 15 V N 4.672 124.529 119.914 -0.095 0.000 2.439 15 V HA 0.128 4.247 4.120 -0.002 0.000 0.271 15 V C 0.520 176.613 176.094 -0.001 0.000 1.040 15 V CA -0.100 62.194 62.300 -0.011 0.000 1.002 15 V CB 0.488 32.310 31.823 -0.002 0.000 1.000 15 V HN 0.826 nan 8.190 nan 0.000 0.477 16 K N 5.875 126.308 120.400 0.056 0.000 2.138 16 K HA 0.250 4.569 4.320 -0.002 0.000 0.251 16 K C -1.625 174.986 176.600 0.018 0.000 1.015 16 K CA -1.591 54.736 56.287 0.067 0.000 0.917 16 K CB 0.319 32.947 32.500 0.213 0.000 1.021 16 K HN 0.201 nan 8.250 nan 0.000 0.485 17 P HA -0.291 nan 4.420 nan 0.000 0.220 17 P C 0.799 178.111 177.300 0.020 0.000 1.155 17 P CA 1.801 64.782 63.100 -0.198 0.000 0.880 17 P CB 0.051 31.363 31.700 -0.645 0.000 0.790 18 D N -1.589 118.963 120.400 0.254 0.000 2.123 18 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 18 D C 2.243 178.618 176.300 0.125 0.000 0.976 18 D CA 1.685 55.848 54.000 0.272 0.000 0.831 18 D CB -1.476 39.538 40.800 0.357 0.000 0.974 18 D HN 0.167 nan 8.370 nan 0.000 0.469 19 G N 1.068 109.930 108.800 0.104 0.000 2.418 19 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 19 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 19 G C 1.942 176.841 174.900 -0.002 0.000 1.158 19 G CA 1.172 46.293 45.100 0.034 0.000 0.771 19 G HN 0.284 nan 8.290 nan 0.000 0.545 20 V N 1.600 121.517 119.914 0.006 0.000 2.270 20 V HA -0.099 4.020 4.120 -0.002 0.000 0.245 20 V C 3.320 179.410 176.094 -0.007 0.000 1.043 20 V CA 1.988 64.283 62.300 -0.009 0.000 1.014 20 V CB -0.939 30.876 31.823 -0.013 0.000 0.645 20 V HN 0.446 nan 8.190 nan 0.000 0.447 21 A N -0.347 122.477 122.820 0.008 0.000 2.131 21 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 21 A C 2.204 179.794 177.584 0.009 0.000 1.158 21 A CA 1.465 53.510 52.037 0.014 0.000 0.665 21 A CB -0.477 18.544 19.000 0.035 0.000 0.795 21 A HN 0.558 nan 8.150 nan 0.000 0.460 22 R N -1.320 119.181 120.500 0.001 0.000 2.359 22 R HA 0.241 4.580 4.340 -0.002 0.000 0.231 22 R C 0.950 177.217 176.300 -0.054 0.000 0.913 22 R CA 0.415 56.504 56.100 -0.018 0.000 1.075 22 R CB 0.002 30.291 30.300 -0.017 0.000 1.087 22 R HN 0.588 nan 8.270 nan 0.000 0.515 23 G N 1.544 110.314 108.800 -0.050 0.000 2.295 23 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.287 23 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.287 23 G C 0.316 175.148 174.900 -0.113 0.000 1.055 23 G CA -0.009 45.053 45.100 -0.063 0.000 0.922 23 G HN 0.325 nan 8.290 nan 0.000 0.503 24 L N -0.714 120.428 121.223 -0.135 0.000 2.693 24 L HA 0.153 4.492 4.340 -0.002 0.000 0.235 24 L C 2.591 179.389 176.870 -0.119 0.000 1.127 24 L CA 0.004 54.714 54.840 -0.217 0.000 0.914 24 L CB 0.265 42.141 42.059 -0.304 0.000 1.193 24 L HN 0.211 nan 8.230 nan 0.000 0.502 25 V N 0.828 120.707 119.914 -0.059 0.000 2.252 25 V HA -0.286 3.833 4.120 -0.002 0.000 0.249 25 V C 2.590 178.689 176.094 0.008 0.000 1.056 25 V CA 2.464 64.756 62.300 -0.013 0.000 1.022 25 V CB -1.243 30.578 31.823 -0.004 0.000 0.641 25 V HN 0.584 nan 8.190 nan 0.000 0.445 26 G N -0.452 108.345 108.800 -0.004 0.000 2.408 26 G HA2 -0.293 3.667 3.960 -0.002 0.000 0.217 26 G HA3 -0.293 3.667 3.960 -0.002 0.000 0.217 26 G C 1.483 176.392 174.900 0.014 0.000 1.150 26 G CA 1.001 46.110 45.100 0.015 0.000 0.776 26 G HN 0.590 nan 8.290 nan 0.000 0.542 27 E N 0.785 120.969 120.200 -0.027 0.000 2.085 27 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 27 E C 2.323 178.927 176.600 0.006 0.000 0.994 27 E CA 1.076 57.459 56.400 -0.028 0.000 0.801 27 E CB -0.406 29.218 29.700 -0.126 0.000 0.743 27 E HN 0.506 nan 8.360 nan 0.000 0.453 28 I N 0.229 120.809 120.570 0.017 0.000 2.202 28 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 28 I C 2.399 178.615 176.117 0.165 0.000 1.091 28 I CA 1.058 62.408 61.300 0.083 0.000 1.368 28 I CB -0.276 37.796 38.000 0.119 0.000 1.058 28 I HN 0.168 nan 8.210 nan 0.000 0.410 29 I N 0.893 121.579 120.570 0.193 0.000 2.208 29 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 29 I C 2.818 179.058 176.117 0.204 0.000 1.097 29 I CA 1.394 62.870 61.300 0.293 0.000 1.363 29 I CB -0.568 37.571 38.000 0.231 0.000 1.051 29 I HN 0.212 nan 8.210 nan 0.000 0.413 30 A N 0.922 123.800 122.820 0.096 0.000 1.908 30 A HA -0.229 4.091 4.320 -0.002 0.000 0.218 30 A C 2.398 179.961 177.584 -0.035 0.000 1.181 30 A CA 1.595 53.656 52.037 0.039 0.000 0.627 30 A CB -0.603 18.408 19.000 0.018 0.000 0.818 30 A HN 0.334 nan 8.150 nan 0.000 0.445 31 R N -1.980 118.456 120.500 -0.107 0.000 2.091 31 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 31 R C 1.970 178.038 176.300 -0.387 0.000 1.136 31 R CA 1.856 57.796 56.100 -0.267 0.000 0.959 31 R CB -0.453 29.624 30.300 -0.372 0.000 0.856 31 R HN 0.678 nan 8.270 nan 0.000 0.437 32 Y N 0.771 120.955 120.300 -0.192 0.000 2.263 32 Y HA -0.083 4.467 4.550 -0.001 0.000 0.292 32 Y C 2.152 177.865 175.900 -0.311 0.000 1.130 32 Y CA 0.942 58.809 58.100 -0.387 0.000 1.179 32 Y CB -0.124 37.729 38.460 -1.011 0.000 0.998 32 Y HN 0.098 nan 8.280 nan 0.000 0.532 33 E N 0.300 120.503 120.200 0.004 0.000 2.072 33 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 33 E C 1.932 178.503 176.600 -0.048 0.000 0.985 33 E CA 1.182 57.622 56.400 0.067 0.000 0.801 33 E CB -0.143 29.629 29.700 0.120 0.000 0.750 33 E HN 0.469 nan 8.360 nan 0.000 0.452 34 K N 0.848 121.194 120.400 -0.090 0.000 2.147 34 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 34 K C 2.105 178.590 176.600 -0.192 0.000 1.049 34 K CA 0.998 57.213 56.287 -0.120 0.000 0.936 34 K CB -0.056 32.377 32.500 -0.111 0.000 0.722 34 K HN -0.129 nan 8.250 nan 0.000 0.446 35 K N -0.017 120.217 120.400 -0.276 0.000 2.148 35 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 35 K C 1.002 177.265 176.600 -0.562 0.000 1.050 35 K CA 1.559 57.586 56.287 -0.432 0.000 0.942 35 K CB 0.176 32.352 32.500 -0.540 0.000 0.724 35 K HN 0.291 nan 8.250 nan 0.000 0.446 36 G N -1.540 106.984 108.800 -0.460 0.000 2.183 36 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.168 36 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.168 36 G C -0.378 174.406 174.900 -0.194 0.000 1.008 36 G CA -0.282 44.607 45.100 -0.352 0.000 0.677 36 G HN 0.090 nan 8.290 nan 0.000 0.498 37 F N 0.865 120.856 119.950 0.069 0.000 2.384 37 F HA 0.637 5.163 4.527 -0.002 0.000 0.338 37 F C 0.830 176.845 175.800 0.358 0.000 1.103 37 F CA -1.421 56.689 58.000 0.183 0.000 1.157 37 F CB 1.595 40.646 39.000 0.084 0.000 1.167 37 F HN -0.055 nan 8.300 nan 0.000 0.529 38 V N 4.454 124.699 119.914 0.552 0.000 2.407 38 V HA 0.192 4.311 4.120 -0.002 0.000 0.278 38 V C -0.209 175.987 176.094 0.169 0.000 1.037 38 V CA -0.870 61.633 62.300 0.338 0.000 0.900 38 V CB 1.451 33.392 31.823 0.196 0.000 0.983 38 V HN 0.505 nan 8.190 nan 0.000 0.459 39 L N 5.849 127.018 121.223 -0.090 0.000 2.485 39 L HA 0.200 4.539 4.340 -0.002 0.000 0.279 39 L C 0.852 177.526 176.870 -0.326 0.000 1.124 39 L CA 0.867 55.355 54.840 -0.585 0.000 0.888 39 L CB 0.969 42.732 42.059 -0.494 0.000 1.217 39 L HN 0.512 nan 8.230 nan 0.000 0.464 40 V N 4.272 123.976 119.914 -0.349 0.000 3.235 40 V HA 0.378 4.497 4.120 -0.002 0.000 0.259 40 V C 1.047 176.948 176.094 -0.321 0.000 1.133 40 V CA 0.881 63.031 62.300 -0.249 0.000 1.128 40 V CB -0.241 31.468 31.823 -0.190 0.000 0.757 40 V HN 0.895 nan 8.190 nan 0.000 0.469 41 G N -0.176 108.351 108.800 -0.455 0.000 2.732 41 G HA2 0.585 4.544 3.960 -0.002 0.000 0.296 41 G HA3 0.585 4.544 3.960 -0.002 0.000 0.296 41 G C -2.258 172.389 174.900 -0.422 0.000 1.448 41 G CA -0.375 44.395 45.100 -0.550 0.000 0.911 41 G HN 0.021 nan 8.290 nan 0.000 0.528 42 L N 0.960 122.120 121.223 -0.105 0.000 2.565 42 L HA 0.899 5.238 4.340 -0.002 0.000 0.261 42 L C -1.207 175.788 176.870 0.207 0.000 0.932 42 L CA -0.694 54.180 54.840 0.056 0.000 0.878 42 L CB 2.083 44.113 42.059 -0.049 0.000 1.333 42 L HN 1.015 nan 8.230 nan 0.000 0.409 43 K N 2.733 123.268 120.400 0.224 0.000 2.639 43 K HA 0.506 4.825 4.320 -0.002 0.000 0.279 43 K C -1.911 174.740 176.600 0.085 0.000 0.976 43 K CA -0.856 55.518 56.287 0.144 0.000 0.861 43 K CB 1.311 33.905 32.500 0.156 0.000 1.436 43 K HN 0.610 nan 8.250 nan 0.000 0.400 44 Q N 2.704 122.533 119.800 0.049 0.000 2.312 44 Q HA 0.728 5.067 4.340 -0.002 0.000 0.263 44 Q C -1.258 174.755 176.000 0.021 0.000 0.995 44 Q CA -0.970 54.852 55.803 0.032 0.000 0.853 44 Q CB 1.288 30.037 28.738 0.018 0.000 1.300 44 Q HN 0.720 nan 8.270 nan 0.000 0.448 45 L N -0.467 120.772 121.223 0.026 0.000 2.720 45 L HA 0.693 5.032 4.340 -0.002 0.000 0.261 45 L C -1.503 175.369 176.870 0.003 0.000 1.046 45 L CA -1.210 53.633 54.840 0.005 0.000 0.886 45 L CB 1.682 43.738 42.059 -0.005 0.000 1.493 45 L HN 0.284 nan 8.230 nan 0.000 0.407 46 V N 1.461 121.358 119.914 -0.028 0.000 2.294 46 V HA 0.404 4.523 4.120 -0.002 0.000 0.272 46 V C -2.014 174.040 176.094 -0.068 0.000 1.027 46 V CA -1.307 60.968 62.300 -0.042 0.000 0.823 46 V CB 0.659 32.453 31.823 -0.048 0.000 1.030 46 V HN 0.657 nan 8.190 nan 0.000 0.457 47 P HA 0.047 nan 4.420 nan 0.000 0.266 47 P C 0.151 177.359 177.300 -0.152 0.000 1.193 47 P CA 0.550 63.551 63.100 -0.164 0.000 0.770 47 P CB 0.426 32.042 31.700 -0.140 0.000 0.836 48 T N 0.877 115.313 114.554 -0.197 0.000 2.927 48 T HA 0.195 4.544 4.350 -0.002 0.000 0.281 48 T C 1.283 175.901 174.700 -0.138 0.000 0.998 48 T CA -0.639 61.374 62.100 -0.144 0.000 1.019 48 T CB 0.675 69.459 68.868 -0.141 0.000 1.061 48 T HN 0.288 nan 8.240 nan 0.000 0.518 49 K N 0.868 121.215 120.400 -0.088 0.000 2.009 49 K HA -0.144 4.175 4.320 -0.002 0.000 0.210 49 K C 1.759 178.321 176.600 -0.063 0.000 1.049 49 K CA 2.434 58.685 56.287 -0.061 0.000 0.929 49 K CB -0.182 32.298 32.500 -0.032 0.000 0.714 49 K HN 0.776 nan 8.250 nan 0.000 0.440 50 D N 0.753 121.109 120.400 -0.072 0.000 2.190 50 D HA -0.224 4.415 4.640 -0.002 0.000 0.200 50 D C 2.006 178.236 176.300 -0.115 0.000 0.992 50 D CA 1.031 54.989 54.000 -0.070 0.000 0.854 50 D CB -0.278 40.477 40.800 -0.076 0.000 0.936 50 D HN 0.252 nan 8.370 nan 0.000 0.462 51 L N 0.913 122.012 121.223 -0.207 0.000 2.127 51 L HA 0.184 4.523 4.340 -0.002 0.000 0.203 51 L C 2.426 179.119 176.870 -0.294 0.000 1.080 51 L CA 1.552 56.178 54.840 -0.358 0.000 0.768 51 L CB -0.712 40.993 42.059 -0.589 0.000 0.924 51 L HN 0.029 nan 8.230 nan 0.000 0.444 52 A N -0.540 122.163 122.820 -0.195 0.000 1.902 52 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 52 A C 2.175 179.809 177.584 0.084 0.000 1.181 52 A CA 1.866 53.879 52.037 -0.039 0.000 0.623 52 A CB -0.635 18.369 19.000 0.007 0.000 0.818 52 A HN 0.599 nan 8.150 nan 0.000 0.443 53 E N -0.226 120.006 120.200 0.054 0.000 2.047 53 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 53 E C 2.344 179.084 176.600 0.233 0.000 0.987 53 E CA 1.352 57.861 56.400 0.182 0.000 0.799 53 E CB -0.138 29.680 29.700 0.197 0.000 0.752 53 E HN 0.583 nan 8.360 nan 0.000 0.449 54 S N 0.007 115.765 115.700 0.097 0.000 2.368 54 S HA -0.189 4.280 4.470 -0.002 0.000 0.224 54 S C 1.811 176.461 174.600 0.083 0.000 1.029 54 S CA 1.343 59.583 58.200 0.067 0.000 0.988 54 S CB -0.329 62.858 63.200 -0.020 0.000 0.838 54 S HN 0.370 nan 8.310 nan 0.000 0.462 55 H N 0.172 119.210 119.070 -0.054 0.000 2.352 55 H HA -0.085 4.470 4.556 -0.002 0.000 0.299 55 H C 0.734 176.029 175.328 -0.054 0.000 1.097 55 H CA 1.671 57.669 56.048 -0.084 0.000 1.311 55 H CB -0.194 29.487 29.762 -0.134 0.000 1.377 55 H HN 0.380 nan 8.280 nan 0.000 0.504 56 Y N 0.110 120.507 120.300 0.161 0.000 2.583 56 Y HA 0.401 4.950 4.550 -0.002 0.000 0.294 56 Y C 1.974 178.113 175.900 0.398 0.000 1.170 56 Y CA 0.070 58.327 58.100 0.261 0.000 1.265 56 Y CB -0.583 38.057 38.460 0.301 0.000 1.119 56 Y HN 0.399 nan 8.280 nan 0.000 0.522 57 A N 0.839 123.870 122.820 0.352 0.000 1.896 57 A HA -0.348 3.971 4.320 -0.002 0.000 0.220 57 A C 2.183 179.839 177.584 0.120 0.000 1.206 57 A CA 2.384 54.560 52.037 0.232 0.000 0.647 57 A CB -0.637 18.425 19.000 0.103 0.000 0.828 57 A HN 0.667 nan 8.150 nan 0.000 0.455 58 E N -1.286 118.949 120.200 0.057 0.000 2.333 58 E HA -0.238 4.111 4.350 -0.002 0.000 0.200 58 E C 1.096 177.564 176.600 -0.220 0.000 1.010 58 E CA 1.527 57.859 56.400 -0.113 0.000 0.841 58 E CB -0.486 29.096 29.700 -0.195 0.000 0.757 58 E HN 0.821 nan 8.360 nan 0.000 0.508 59 H N 0.710 119.870 119.070 0.150 0.000 2.594 59 H HA 0.133 4.689 4.556 -0.001 0.000 0.279 59 H C 1.404 176.616 175.328 -0.194 0.000 1.042 59 H CA 0.700 56.786 56.048 0.064 0.000 1.177 59 H CB 0.413 30.330 29.762 0.258 0.000 1.524 59 H HN 0.351 nan 8.280 nan 0.000 0.537 60 K N 1.077 121.229 120.400 -0.412 0.000 2.218 60 K HA -0.197 4.122 4.320 -0.002 0.000 0.205 60 K C 1.259 177.402 176.600 -0.763 0.000 1.046 60 K CA 1.631 57.124 56.287 -1.322 0.000 0.933 60 K CB 0.173 32.166 32.500 -0.846 0.000 0.728 60 K HN 0.030 nan 8.250 nan 0.000 0.454 61 E N 0.529 120.494 120.200 -0.393 0.000 2.299 61 E HA 0.055 4.404 4.350 -0.002 0.000 0.193 61 E C 0.158 176.618 176.600 -0.234 0.000 0.998 61 E CA 0.212 56.457 56.400 -0.259 0.000 0.851 61 E CB 0.280 29.877 29.700 -0.172 0.000 0.795 61 E HN 0.189 nan 8.360 nan 0.000 0.492 62 R N 0.382 120.706 120.500 -0.294 0.000 2.679 62 R HA 0.073 4.412 4.340 -0.002 0.000 0.269 62 R C -1.686 174.383 176.300 -0.386 0.000 1.076 62 R CA -1.284 54.561 56.100 -0.427 0.000 1.160 62 R CB -0.865 28.868 30.300 -0.945 0.000 1.054 62 R HN 0.003 nan 8.270 nan 0.000 0.507 63 P HA -0.094 nan 4.420 nan 0.000 0.216 63 P C 1.102 178.381 177.300 -0.036 0.000 1.153 63 P CA 1.233 64.272 63.100 -0.101 0.000 0.844 63 P CB -0.128 31.574 31.700 0.004 0.000 0.787 64 F N -2.141 117.846 119.950 0.062 0.000 2.365 64 F HA 0.010 4.537 4.527 -0.001 0.000 0.300 64 F C 2.044 177.871 175.800 0.045 0.000 1.090 64 F CA -0.059 57.954 58.000 0.022 0.000 1.408 64 F CB -1.927 37.047 39.000 -0.043 0.000 1.060 64 F HN -0.202 nan 8.300 nan 0.000 0.534 65 F N 2.577 122.406 119.950 -0.202 0.000 2.079 65 F HA -0.254 4.272 4.527 -0.001 0.000 0.296 65 F C 2.415 178.228 175.800 0.022 0.000 1.084 65 F CA 2.025 59.984 58.000 -0.069 0.000 1.236 65 F CB -0.953 37.984 39.000 -0.105 0.000 0.984 65 F HN 0.101 nan 8.300 nan 0.000 0.488 66 G N -0.937 107.969 108.800 0.177 0.000 2.442 66 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.219 66 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.219 66 G C 1.836 176.734 174.900 -0.004 0.000 1.141 66 G CA 0.749 45.889 45.100 0.066 0.000 0.763 66 G HN 0.689 nan 8.290 nan 0.000 0.554 67 G N 0.237 109.060 108.800 0.038 0.000 2.464 67 G HA2 0.023 3.982 3.960 -0.002 0.000 0.217 67 G HA3 0.023 3.982 3.960 -0.002 0.000 0.217 67 G C 1.742 176.658 174.900 0.027 0.000 1.138 67 G CA 0.289 45.414 45.100 0.041 0.000 0.793 67 G HN 0.416 nan 8.290 nan 0.000 0.539 68 L N 0.297 121.487 121.223 -0.055 0.000 2.072 68 L HA -0.049 4.290 4.340 -0.002 0.000 0.205 68 L C 2.920 179.779 176.870 -0.017 0.000 1.079 68 L CA 0.551 55.301 54.840 -0.150 0.000 0.752 68 L CB -0.295 41.429 42.059 -0.557 0.000 0.906 68 L HN 0.084 nan 8.230 nan 0.000 0.436 69 V N -1.413 118.420 119.914 -0.134 0.000 2.515 69 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 69 V C 2.508 178.609 176.094 0.011 0.000 1.058 69 V CA 1.688 63.950 62.300 -0.063 0.000 1.064 69 V CB -0.093 31.559 31.823 -0.285 0.000 0.675 69 V HN 0.330 nan 8.190 nan 0.000 0.461 70 S N -0.417 115.298 115.700 0.025 0.000 2.371 70 S HA -0.094 4.375 4.470 -0.002 0.000 0.224 70 S C 1.760 176.428 174.600 0.113 0.000 1.029 70 S CA 1.388 59.623 58.200 0.059 0.000 0.978 70 S CB -0.328 62.910 63.200 0.063 0.000 0.833 70 S HN 0.609 nan 8.310 nan 0.000 0.466 71 F N 1.977 121.938 119.950 0.018 0.000 2.163 71 F HA 0.117 4.643 4.527 -0.002 0.000 0.297 71 F C 1.836 177.673 175.800 0.062 0.000 1.094 71 F CA 0.731 58.751 58.000 0.034 0.000 1.290 71 F CB -0.319 38.699 39.000 0.030 0.000 1.017 71 F HN 0.132 nan 8.300 nan 0.000 0.483 72 I N 0.135 120.728 120.570 0.039 0.000 2.454 72 I HA -0.236 3.933 4.170 -0.002 0.000 0.254 72 I C 1.706 177.771 176.117 -0.085 0.000 1.156 72 I CA 1.863 63.151 61.300 -0.021 0.000 1.433 72 I CB -0.306 37.838 38.000 0.240 0.000 1.082 72 I HN 0.370 nan 8.210 nan 0.000 0.432 73 T N -3.251 111.263 114.554 -0.066 0.000 3.086 73 T HA 0.066 4.415 4.350 -0.002 0.000 0.250 73 T C 1.665 176.310 174.700 -0.092 0.000 1.074 73 T CA 0.424 62.480 62.100 -0.072 0.000 0.988 73 T CB -0.218 68.621 68.868 -0.048 0.000 0.988 73 T HN 0.406 nan 8.240 nan 0.000 0.530 74 S N 0.259 115.872 115.700 -0.146 0.000 2.561 74 S HA 0.484 4.953 4.470 -0.002 0.000 0.225 74 S C 1.029 175.549 174.600 -0.134 0.000 0.977 74 S CA 0.166 58.294 58.200 -0.119 0.000 0.926 74 S CB -0.256 62.886 63.200 -0.096 0.000 0.769 74 S HN 0.897 nan 8.310 nan 0.000 0.533 75 G N 0.798 109.496 108.800 -0.171 0.000 2.488 75 G HA2 0.517 4.477 3.960 -0.002 0.000 0.301 75 G HA3 0.517 4.477 3.960 -0.002 0.000 0.301 75 G C -3.515 171.321 174.900 -0.107 0.000 1.339 75 G CA -1.054 43.970 45.100 -0.125 0.000 0.803 75 G HN 0.081 nan 8.290 nan 0.000 0.482 76 P HA 0.457 nan 4.420 nan 0.000 0.272 76 P C -0.679 176.596 177.300 -0.041 0.000 1.223 76 P CA -0.118 62.957 63.100 -0.042 0.000 0.784 76 P CB 1.800 33.484 31.700 -0.027 0.000 0.923 77 V N 2.406 122.319 119.914 -0.002 0.000 2.876 77 V HA 0.249 4.368 4.120 -0.002 0.000 0.312 77 V C -0.053 176.049 176.094 0.014 0.000 1.085 77 V CA -0.813 61.492 62.300 0.009 0.000 0.945 77 V CB 2.649 34.520 31.823 0.080 0.000 1.017 77 V HN 0.223 nan 8.190 nan 0.000 0.428 78 V N 3.740 123.644 119.914 -0.017 0.000 2.294 78 V HA 0.672 4.791 4.120 -0.002 0.000 0.272 78 V C 0.471 176.521 176.094 -0.072 0.000 1.027 78 V CA -0.431 61.861 62.300 -0.013 0.000 0.823 78 V CB 1.203 33.022 31.823 -0.007 0.000 1.030 78 V HN 0.980 nan 8.190 nan 0.000 0.457 79 A N 7.595 130.392 122.820 -0.039 0.000 2.310 79 A HA 0.992 5.311 4.320 -0.002 0.000 0.299 79 A C -0.206 177.417 177.584 0.065 0.000 1.147 79 A CA -0.426 51.531 52.037 -0.134 0.000 0.818 79 A CB 0.874 19.894 19.000 0.033 0.000 1.096 79 A HN 1.003 nan 8.150 nan 0.000 0.495 80 M N 0.628 120.145 119.600 -0.139 0.000 2.603 80 M HA 0.702 5.181 4.480 -0.002 0.000 0.275 80 M C -2.097 174.020 176.300 -0.307 0.000 1.226 80 M CA -0.752 54.449 55.300 -0.164 0.000 0.870 80 M CB 1.803 34.273 32.600 -0.216 0.000 1.716 80 M HN 0.260 nan 8.290 nan 0.000 0.482 81 V N 1.990 121.641 119.914 -0.439 0.000 2.531 81 V HA 0.634 4.753 4.120 -0.002 0.000 0.301 81 V C -1.511 174.326 176.094 -0.428 0.000 1.034 81 V CA -0.279 61.814 62.300 -0.345 0.000 0.865 81 V CB 1.919 33.504 31.823 -0.398 0.000 0.995 81 V HN 0.737 nan 8.190 nan 0.000 0.424 82 F N 2.506 122.329 119.950 -0.211 0.000 2.508 82 F HA 0.582 5.108 4.527 -0.001 0.000 0.325 82 F C 0.271 175.979 175.800 -0.154 0.000 1.090 82 F CA -0.474 57.427 58.000 -0.164 0.000 0.945 82 F CB 1.950 40.817 39.000 -0.222 0.000 1.156 82 F HN 0.504 nan 8.300 nan 0.000 0.463 83 E N 1.696 121.983 120.200 0.144 0.000 2.212 83 E HA 0.749 5.098 4.350 -0.002 0.000 0.268 83 E C -0.525 176.192 176.600 0.196 0.000 0.902 83 E CA -0.662 55.787 56.400 0.081 0.000 0.779 83 E CB 2.000 31.733 29.700 0.055 0.000 1.172 83 E HN 0.856 nan 8.360 nan 0.000 0.409 84 G N 2.546 111.422 108.800 0.127 0.000 2.321 84 G HA2 0.028 3.987 3.960 -0.002 0.000 0.298 84 G HA3 0.028 3.987 3.960 -0.002 0.000 0.298 84 G C -1.536 173.472 174.900 0.181 0.000 1.385 84 G CA -1.009 44.291 45.100 0.333 0.000 0.856 84 G HN 0.520 nan 8.290 nan 0.000 0.584 85 K N 0.179 120.776 120.400 0.328 0.000 2.416 85 K HA 0.455 4.774 4.320 -0.002 0.000 0.283 85 K C 1.276 177.995 176.600 0.199 0.000 1.037 85 K CA 0.980 57.386 56.287 0.197 0.000 0.995 85 K CB 0.163 32.831 32.500 0.279 0.000 0.938 85 K HN 2.133 nan 8.250 nan 0.000 0.475 86 G N 3.037 111.881 108.800 0.074 0.000 2.341 86 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.292 86 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.292 86 G C 0.579 175.461 174.900 -0.029 0.000 1.021 86 G CA 0.432 45.558 45.100 0.043 0.000 0.905 86 G HN 0.579 nan 8.290 nan 0.000 0.508 87 V N -0.571 119.222 119.914 -0.201 0.000 2.490 87 V HA -0.174 3.945 4.120 -0.002 0.000 0.250 87 V C 2.756 178.664 176.094 -0.309 0.000 1.061 87 V CA 2.631 64.595 62.300 -0.560 0.000 1.064 87 V CB -0.076 31.264 31.823 -0.805 0.000 0.670 87 V HN 0.440 nan 8.190 nan 0.000 0.461 88 V N 0.635 120.453 119.914 -0.161 0.000 2.295 88 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 88 V C 2.760 178.824 176.094 -0.051 0.000 1.049 88 V CA 2.240 64.484 62.300 -0.093 0.000 1.024 88 V CB -1.296 30.500 31.823 -0.044 0.000 0.648 88 V HN 0.632 nan 8.190 nan 0.000 0.447 89 A N -1.231 121.575 122.820 -0.023 0.000 1.970 89 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 89 A C 2.484 180.091 177.584 0.038 0.000 1.170 89 A CA 1.690 53.734 52.037 0.012 0.000 0.645 89 A CB -0.504 18.510 19.000 0.023 0.000 0.816 89 A HN 0.430 nan 8.150 nan 0.000 0.447 90 S N -0.405 115.329 115.700 0.056 0.000 2.387 90 S HA 0.032 4.501 4.470 -0.002 0.000 0.226 90 S C 2.212 176.913 174.600 0.167 0.000 1.026 90 S CA 1.280 59.567 58.200 0.145 0.000 0.972 90 S CB -0.388 62.997 63.200 0.308 0.000 0.814 90 S HN 0.738 nan 8.310 nan 0.000 0.477 91 A N 1.619 124.495 122.820 0.093 0.000 1.883 91 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 91 A C 2.203 179.868 177.584 0.135 0.000 1.186 91 A CA 1.558 53.688 52.037 0.154 0.000 0.624 91 A CB -0.575 18.366 19.000 -0.098 0.000 0.822 91 A HN 0.555 nan 8.150 nan 0.000 0.444 92 R N -1.399 119.132 120.500 0.052 0.000 2.115 92 R HA -0.037 4.302 4.340 -0.002 0.000 0.230 92 R C 2.056 178.386 176.300 0.050 0.000 1.111 92 R CA 1.140 57.263 56.100 0.038 0.000 0.976 92 R CB -0.393 29.914 30.300 0.012 0.000 0.870 92 R HN 0.484 nan 8.270 nan 0.000 0.445 93 L N 0.616 121.872 121.223 0.056 0.000 2.083 93 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 93 L C 1.920 178.812 176.870 0.037 0.000 1.083 93 L CA 1.747 56.613 54.840 0.043 0.000 0.752 93 L CB -0.196 41.892 42.059 0.048 0.000 0.899 93 L HN 0.152 nan 8.230 nan 0.000 0.433 94 M N -1.444 118.191 119.600 0.058 0.000 2.200 94 M HA -0.161 4.318 4.480 -0.002 0.000 0.265 94 M C 2.192 178.507 176.300 0.025 0.000 1.066 94 M CA 1.608 56.917 55.300 0.015 0.000 1.127 94 M CB -0.276 32.310 32.600 -0.023 0.000 1.379 94 M HN 0.217 nan 8.290 nan 0.000 0.420 95 I N -0.224 120.394 120.570 0.079 0.000 2.179 95 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 95 I C 1.438 177.583 176.117 0.045 0.000 1.088 95 I CA 1.278 62.626 61.300 0.080 0.000 1.357 95 I CB -0.520 37.529 38.000 0.081 0.000 1.051 95 I HN 0.527 nan 8.210 nan 0.000 0.409 96 G N -0.108 108.710 108.800 0.031 0.000 2.341 96 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.196 96 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.196 96 G C -0.599 174.312 174.900 0.019 0.000 1.231 96 G CA -0.296 44.813 45.100 0.016 0.000 1.155 96 G HN 0.381 nan 8.290 nan 0.000 0.529 97 V N -2.709 117.213 119.914 0.013 0.000 3.103 97 V HA 0.825 4.944 4.120 -0.002 0.000 0.318 97 V C 1.672 177.774 176.094 0.013 0.000 1.114 97 V CA 0.792 63.100 62.300 0.014 0.000 1.020 97 V CB 0.779 32.606 31.823 0.008 0.000 1.085 97 V HN 1.416 nan 8.190 nan 0.000 0.446 98 T N 0.581 115.142 114.554 0.011 0.000 2.620 98 T HA -0.257 4.092 4.350 -0.002 0.000 0.267 98 T C 0.959 175.649 174.700 -0.017 0.000 1.044 98 T CA 2.440 64.538 62.100 -0.003 0.000 1.161 98 T CB -0.570 68.288 68.868 -0.017 0.000 0.862 98 T HN 0.855 nan 8.240 nan 0.000 0.438 99 N N 1.776 120.465 118.700 -0.018 0.000 2.420 99 N HA 0.097 4.836 4.740 -0.002 0.000 0.249 99 N C -2.371 173.132 175.510 -0.012 0.000 1.033 99 N CA -1.915 51.121 53.050 -0.023 0.000 0.944 99 N CB 1.775 40.247 38.487 -0.024 0.000 1.113 99 N HN -0.013 nan 8.380 nan 0.000 0.502 100 P HA -0.107 nan 4.420 nan 0.000 0.219 100 P C 1.218 178.511 177.300 -0.012 0.000 1.146 100 P CA 0.911 64.010 63.100 -0.002 0.000 0.808 100 P CB 0.324 32.030 31.700 0.010 0.000 0.779 101 L N -1.627 119.587 121.223 -0.015 0.000 2.291 101 L HA -0.045 4.295 4.340 -0.002 0.000 0.214 101 L C 2.115 178.973 176.870 -0.019 0.000 1.120 101 L CA 1.094 55.923 54.840 -0.018 0.000 0.799 101 L CB -0.639 41.410 42.059 -0.017 0.000 0.925 101 L HN -0.034 nan 8.230 nan 0.000 0.446 102 A N -1.553 121.258 122.820 -0.016 0.000 2.308 102 A HA 0.155 4.474 4.320 -0.002 0.000 0.217 102 A C 1.053 178.628 177.584 -0.016 0.000 1.216 102 A CA -0.085 51.943 52.037 -0.015 0.000 0.864 102 A CB 0.047 19.040 19.000 -0.011 0.000 0.902 102 A HN 0.212 nan 8.150 nan 0.000 0.499 103 S N 1.082 116.771 115.700 -0.018 0.000 2.548 103 S HA 0.522 4.991 4.470 -0.002 0.000 0.277 103 S C 0.565 175.145 174.600 -0.033 0.000 1.315 103 S CA -0.117 58.071 58.200 -0.020 0.000 1.050 103 S CB 1.072 64.263 63.200 -0.016 0.000 0.918 103 S HN 0.649 nan 8.310 nan 0.000 0.497 104 A N 4.896 127.696 122.820 -0.033 0.000 2.445 104 A HA 0.434 4.753 4.320 -0.002 0.000 0.242 104 A C -2.449 175.098 177.584 -0.062 0.000 1.075 104 A CA -1.252 50.760 52.037 -0.042 0.000 0.777 104 A CB -0.511 18.469 19.000 -0.034 0.000 1.013 104 A HN 0.482 nan 8.150 nan 0.000 0.493 105 P HA 0.330 nan 4.420 nan 0.000 0.268 105 P C 0.995 178.236 177.300 -0.097 0.000 1.204 105 P CA 1.685 64.727 63.100 -0.097 0.000 0.768 105 P CB 0.895 32.545 31.700 -0.083 0.000 0.842 106 G N 1.590 110.312 108.800 -0.129 0.000 2.352 106 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.204 106 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.204 106 G C 0.286 175.119 174.900 -0.113 0.000 1.004 106 G CA 0.163 45.195 45.100 -0.113 0.000 0.648 106 G HN 0.694 nan 8.290 nan 0.000 0.491 107 S N 0.374 116.014 115.700 -0.101 0.000 2.652 107 S HA 0.726 5.195 4.470 -0.002 0.000 0.270 107 S C 1.537 176.091 174.600 -0.076 0.000 1.243 107 S CA -0.170 57.987 58.200 -0.071 0.000 0.999 107 S CB 1.819 64.996 63.200 -0.040 0.000 0.973 107 S HN 0.277 nan 8.310 nan 0.000 0.544 108 I N 0.985 121.556 120.570 0.001 0.000 2.099 108 I HA -0.209 3.960 4.170 -0.002 0.000 0.239 108 I C 2.925 179.116 176.117 0.123 0.000 1.066 108 I CA 1.501 62.876 61.300 0.125 0.000 1.324 108 I CB -0.328 37.772 38.000 0.168 0.000 1.037 108 I HN 0.681 nan 8.210 nan 0.000 0.401 109 R N 0.496 121.045 120.500 0.082 0.000 2.120 109 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 109 R C 2.343 178.641 176.300 -0.003 0.000 1.123 109 R CA 1.300 57.439 56.100 0.066 0.000 0.975 109 R CB -0.676 29.654 30.300 0.050 0.000 0.866 109 R HN 0.488 nan 8.270 nan 0.000 0.446 110 G N 0.803 109.572 108.800 -0.051 0.000 2.443 110 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 110 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 110 G C 0.763 175.565 174.900 -0.164 0.000 1.131 110 G CA 0.758 45.806 45.100 -0.087 0.000 0.775 110 G HN 0.209 nan 8.290 nan 0.000 0.547 111 D N -0.565 119.652 120.400 -0.305 0.000 2.277 111 D HA 0.116 4.755 4.640 -0.002 0.000 0.209 111 D C 1.332 177.237 176.300 -0.658 0.000 0.970 111 D CA 0.408 54.046 54.000 -0.602 0.000 0.874 111 D CB 0.082 40.261 40.800 -1.034 0.000 0.982 111 D HN 0.407 nan 8.370 nan 0.000 0.504 112 F N -0.237 119.711 119.950 -0.004 0.000 2.784 112 F HA 0.371 4.897 4.527 -0.003 0.000 0.323 112 F C 1.339 177.142 175.800 0.004 0.000 1.085 112 F CA -0.510 57.491 58.000 0.002 0.000 1.196 112 F CB 0.373 39.378 39.000 0.008 0.000 1.053 112 F HN -0.227 nan 8.300 nan 0.000 0.578 113 G N 0.056 108.938 108.800 0.137 0.000 2.389 113 G HA2 0.479 4.438 3.960 -0.002 0.000 0.328 113 G HA3 0.479 4.438 3.960 -0.002 0.000 0.328 113 G C -0.161 174.761 174.900 0.036 0.000 1.133 113 G CA -0.162 44.989 45.100 0.086 0.000 0.891 113 G HN -0.019 nan 8.290 nan 0.000 0.485 114 V N 0.432 120.359 119.914 0.022 0.000 3.408 114 V HA 0.293 4.412 4.120 -0.002 0.000 0.263 114 V C -0.244 175.842 176.094 -0.014 0.000 1.503 114 V CA 0.503 62.804 62.300 0.003 0.000 1.046 114 V CB 0.474 32.300 31.823 0.005 0.000 0.851 114 V HN 0.637 nan 8.190 nan 0.000 0.435 115 D N -1.461 118.926 120.400 -0.022 0.000 2.433 115 D HA 0.352 4.991 4.640 -0.002 0.000 0.236 115 D C 0.607 176.873 176.300 -0.057 0.000 1.026 115 D CA 0.461 54.433 54.000 -0.046 0.000 0.884 115 D CB 2.615 43.376 40.800 -0.065 0.000 1.384 115 D HN -0.087 nan 8.370 nan 0.000 0.477 116 V N 2.337 122.206 119.914 -0.076 0.000 2.719 116 V HA 0.147 4.266 4.120 -0.002 0.000 0.252 116 V C 1.528 177.545 176.094 -0.127 0.000 1.065 116 V CA 2.194 64.439 62.300 -0.092 0.000 1.086 116 V CB -0.360 31.397 31.823 -0.110 0.000 0.700 116 V HN 0.642 nan 8.190 nan 0.000 0.467 117 G N 0.120 108.826 108.800 -0.156 0.000 2.511 117 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.217 117 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.217 117 G C 1.099 175.828 174.900 -0.285 0.000 1.133 117 G CA -0.101 44.867 45.100 -0.219 0.000 0.792 117 G HN 0.438 nan 8.290 nan 0.000 0.539 118 R N 1.262 121.640 120.500 -0.203 0.000 3.194 118 R HA 0.137 4.476 4.340 -0.002 0.000 0.306 118 R C -0.220 176.065 176.300 -0.025 0.000 1.347 118 R CA -0.370 55.632 56.100 -0.162 0.000 1.540 118 R CB 0.146 30.360 30.300 -0.143 0.000 1.352 118 R HN 0.411 nan 8.270 nan 0.000 0.621 119 N N 1.004 119.713 118.700 0.014 0.000 2.376 119 N HA 0.062 4.801 4.740 -0.002 0.000 0.249 119 N C 0.926 176.499 175.510 0.105 0.000 1.140 119 N CA -0.363 52.719 53.050 0.054 0.000 0.870 119 N CB -0.354 38.153 38.487 0.034 0.000 1.124 119 N HN 0.433 nan 8.380 nan 0.000 0.505 120 I N -2.064 118.582 120.570 0.127 0.000 4.445 120 I HA -0.426 3.743 4.170 -0.002 0.000 0.066 120 I C 0.455 176.654 176.117 0.137 0.000 0.599 120 I CA 1.792 63.173 61.300 0.135 0.000 0.973 120 I CB -0.892 37.182 38.000 0.123 0.000 0.875 120 I HN 0.387 nan 8.210 nan 0.000 0.171 121 I N -0.769 119.883 120.570 0.136 0.000 2.934 121 I HA 0.502 4.671 4.170 -0.002 0.000 0.306 121 I C -0.482 175.733 176.117 0.164 0.000 1.110 121 I CA -0.742 60.635 61.300 0.128 0.000 1.019 121 I CB 2.182 40.245 38.000 0.105 0.000 1.227 121 I HN 0.249 nan 8.210 nan 0.000 0.434 122 H N 3.963 123.067 119.070 0.056 0.000 2.524 122 H HA 0.802 5.357 4.556 -0.002 0.000 0.353 122 H C -0.889 174.459 175.328 0.032 0.000 1.136 122 H CA -0.342 55.767 56.048 0.101 0.000 1.193 122 H CB 1.981 31.850 29.762 0.179 0.000 1.558 122 H HN 0.684 nan 8.280 nan 0.000 0.515 123 G N 2.029 110.335 108.800 -0.823 0.000 2.682 123 G HA2 0.389 4.348 3.960 -0.002 0.000 0.300 123 G HA3 0.389 4.348 3.960 -0.002 0.000 0.300 123 G C -1.118 173.396 174.900 -0.643 0.000 1.391 123 G CA -0.861 43.901 45.100 -0.562 0.000 0.990 123 G HN 0.690 nan 8.290 nan 0.000 0.501 124 S N 0.227 115.799 115.700 -0.214 0.000 2.568 124 S HA 0.152 4.621 4.470 -0.002 0.000 0.282 124 S C 0.967 175.556 174.600 -0.018 0.000 1.338 124 S CA 0.188 58.399 58.200 0.017 0.000 1.045 124 S CB 1.184 64.455 63.200 0.119 0.000 0.873 124 S HN 0.800 nan 8.310 nan 0.000 0.516 125 D N -0.295 120.129 120.400 0.038 0.000 2.349 125 D HA 0.093 4.732 4.640 -0.002 0.000 0.214 125 D C 0.406 176.725 176.300 0.033 0.000 1.063 125 D CA -0.007 54.014 54.000 0.034 0.000 0.847 125 D CB -0.014 40.824 40.800 0.064 0.000 0.933 125 D HN 0.406 nan 8.370 nan 0.000 0.513 126 S N -2.099 113.622 115.700 0.035 0.000 2.615 126 S HA 0.253 4.722 4.470 -0.002 0.000 0.268 126 S C 0.504 175.121 174.600 0.028 0.000 1.146 126 S CA -0.410 57.807 58.200 0.028 0.000 0.818 126 S CB 1.105 64.323 63.200 0.030 0.000 1.111 126 S HN -0.204 nan 8.310 nan 0.000 0.465 127 V N 1.565 121.490 119.914 0.019 0.000 2.407 127 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 127 V C 2.456 178.564 176.094 0.025 0.000 1.055 127 V CA 2.597 64.907 62.300 0.017 0.000 1.049 127 V CB -1.326 30.503 31.823 0.008 0.000 0.662 127 V HN 0.917 nan 8.190 nan 0.000 0.455 128 E N 1.108 121.323 120.200 0.025 0.000 2.051 128 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 128 E C 2.373 178.993 176.600 0.034 0.000 0.991 128 E CA 1.713 58.128 56.400 0.025 0.000 0.799 128 E CB -0.479 29.234 29.700 0.021 0.000 0.748 128 E HN 0.756 nan 8.360 nan 0.000 0.449 129 S N 0.635 116.363 115.700 0.046 0.000 2.406 129 S HA 0.043 4.512 4.470 -0.002 0.000 0.228 129 S C 2.233 176.882 174.600 0.082 0.000 1.020 129 S CA 0.564 58.801 58.200 0.062 0.000 0.965 129 S CB -0.323 62.925 63.200 0.081 0.000 0.798 129 S HN 0.296 nan 8.310 nan 0.000 0.488 130 A N 3.485 126.355 122.820 0.084 0.000 1.865 130 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 130 A C 2.123 179.759 177.584 0.086 0.000 1.191 130 A CA 1.891 53.991 52.037 0.106 0.000 0.623 130 A CB -1.016 18.026 19.000 0.070 0.000 0.826 130 A HN 0.533 nan 8.150 nan 0.000 0.444 131 N N -0.642 118.092 118.700 0.057 0.000 2.223 131 N HA -0.151 4.588 4.740 -0.002 0.000 0.185 131 N C 1.808 177.345 175.510 0.045 0.000 1.016 131 N CA 1.403 54.481 53.050 0.047 0.000 0.863 131 N CB -0.479 38.027 38.487 0.031 0.000 0.983 131 N HN 0.649 nan 8.380 nan 0.000 0.429 132 R N 1.306 121.830 120.500 0.040 0.000 2.062 132 R HA -0.017 4.322 4.340 -0.002 0.000 0.229 132 R C 1.612 177.929 176.300 0.029 0.000 1.128 132 R CA 1.134 57.252 56.100 0.031 0.000 0.960 132 R CB 0.054 30.369 30.300 0.026 0.000 0.855 132 R HN 0.269 nan 8.270 nan 0.000 0.432 133 E N 0.470 120.679 120.200 0.016 0.000 2.051 133 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 133 E C 2.102 178.624 176.600 -0.130 0.000 0.991 133 E CA 1.487 57.840 56.400 -0.079 0.000 0.799 133 E CB -0.136 29.456 29.700 -0.179 0.000 0.748 133 E HN 0.396 nan 8.360 nan 0.000 0.449 134 I N 1.177 121.750 120.570 0.005 0.000 2.208 134 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 134 I C 2.473 178.718 176.117 0.214 0.000 1.097 134 I CA 1.047 62.460 61.300 0.189 0.000 1.363 134 I CB -0.299 37.803 38.000 0.171 0.000 1.051 134 I HN 0.096 nan 8.210 nan 0.000 0.413 135 A N 0.156 123.046 122.820 0.117 0.000 2.066 135 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 135 A C 2.311 179.931 177.584 0.060 0.000 1.157 135 A CA 0.904 52.996 52.037 0.092 0.000 0.670 135 A CB -0.436 18.595 19.000 0.051 0.000 0.804 135 A HN 0.396 nan 8.150 nan 0.000 0.453 136 L N -2.374 118.878 121.223 0.048 0.000 2.095 136 L HA -0.104 4.235 4.340 -0.002 0.000 0.204 136 L C 2.210 178.997 176.870 -0.138 0.000 1.080 136 L CA 1.092 55.900 54.840 -0.052 0.000 0.759 136 L CB -0.175 41.851 42.059 -0.054 0.000 0.914 136 L HN 0.660 nan 8.230 nan 0.000 0.439 137 W N -1.424 119.732 121.300 -0.239 0.000 2.812 137 W HA 0.115 4.775 4.660 -0.001 0.000 0.263 137 W C 0.260 176.493 176.519 -0.478 0.000 1.284 137 W CA -0.424 56.718 57.345 -0.337 0.000 1.430 137 W CB -0.028 29.232 29.460 -0.333 0.000 1.088 137 W HN -0.170 nan 8.180 nan 0.000 0.623 138 F N 0.698 120.758 119.950 0.182 0.000 2.532 138 F HA 0.432 4.958 4.527 -0.002 0.000 0.321 138 F C 0.318 176.152 175.800 0.057 0.000 1.089 138 F CA -1.447 56.624 58.000 0.118 0.000 0.926 138 F CB 1.291 40.365 39.000 0.124 0.000 1.168 138 F HN -0.577 nan 8.300 nan 0.000 0.459 139 K N 3.261 123.790 120.400 0.216 0.000 2.118 139 K HA 0.341 4.660 4.320 -0.002 0.000 0.264 139 K C -1.908 174.776 176.600 0.139 0.000 1.000 139 K CA -1.516 54.845 56.287 0.123 0.000 0.929 139 K CB 0.593 33.139 32.500 0.076 0.000 1.021 139 K HN 0.154 nan 8.250 nan 0.000 0.463 140 P HA -0.180 nan 4.420 nan 0.000 0.218 140 P C -0.085 177.247 177.300 0.054 0.000 1.148 140 P CA 1.255 64.392 63.100 0.063 0.000 0.822 140 P CB 0.228 31.953 31.700 0.041 0.000 0.784 141 E N -0.196 120.037 120.200 0.055 0.000 2.338 141 E HA -0.156 4.193 4.350 -0.002 0.000 0.197 141 E C 1.428 178.062 176.600 0.056 0.000 1.007 141 E CA 0.799 57.226 56.400 0.045 0.000 0.849 141 E CB -0.527 29.196 29.700 0.039 0.000 0.774 141 E HN 0.481 nan 8.360 nan 0.000 0.506 142 E N 0.216 120.474 120.200 0.096 0.000 2.474 142 E HA 0.101 4.450 4.350 -0.002 0.000 0.194 142 E C -0.024 176.598 176.600 0.036 0.000 1.041 142 E CA 0.002 56.478 56.400 0.127 0.000 0.874 142 E CB 0.373 30.254 29.700 0.302 0.000 0.914 142 E HN 0.207 nan 8.360 nan 0.000 0.498 143 L N 1.806 123.026 121.223 -0.005 0.000 2.317 143 L HA 0.368 4.707 4.340 -0.002 0.000 0.281 143 L C -0.149 176.686 176.870 -0.058 0.000 1.024 143 L CA -0.823 53.962 54.840 -0.091 0.000 0.810 143 L CB 1.473 43.480 42.059 -0.086 0.000 1.240 143 L HN -0.051 nan 8.230 nan 0.000 0.427 144 L N 2.081 123.257 121.223 -0.077 0.000 2.426 144 L HA 0.166 4.505 4.340 -0.002 0.000 0.271 144 L C 1.174 178.025 176.870 -0.033 0.000 1.169 144 L CA -0.007 54.805 54.840 -0.046 0.000 0.836 144 L CB 0.945 42.974 42.059 -0.050 0.000 1.112 144 L HN 0.768 nan 8.230 nan 0.000 0.465 145 T N -1.595 112.948 114.554 -0.018 0.000 3.004 145 T HA 0.016 4.365 4.350 -0.002 0.000 0.243 145 T C 0.737 175.433 174.700 -0.007 0.000 1.020 145 T CA -0.033 62.060 62.100 -0.011 0.000 1.145 145 T CB 0.110 68.975 68.868 -0.005 0.000 0.876 145 T HN 0.393 nan 8.240 nan 0.000 0.449 146 E N 2.329 122.527 120.200 -0.003 0.000 1.932 146 E HA 0.259 4.608 4.350 -0.002 0.000 0.275 146 E C 0.387 176.990 176.600 0.006 0.000 1.159 146 E CA -0.102 56.300 56.400 0.003 0.000 0.905 146 E CB 1.204 30.906 29.700 0.004 0.000 1.059 146 E HN 0.151 nan 8.360 nan 0.000 0.400 147 V N 4.584 124.504 119.914 0.011 0.000 2.423 147 V HA 0.003 4.122 4.120 -0.002 0.000 0.233 147 V C -0.046 176.073 176.094 0.041 0.000 1.067 147 V CA 1.102 63.416 62.300 0.023 0.000 1.073 147 V CB -0.022 31.816 31.823 0.026 0.000 0.715 147 V HN 0.799 nan 8.190 nan 0.000 0.485 148 K N 1.379 121.808 120.400 0.048 0.000 5.778 148 K HA -0.119 4.200 4.320 -0.002 0.000 0.585 148 K C -2.362 174.292 176.600 0.091 0.000 1.547 148 K CA 0.723 57.048 56.287 0.063 0.000 1.421 148 K CB -1.398 31.129 32.500 0.045 0.000 1.834 148 K HN 0.593 nan 8.250 nan 0.000 0.313 149 P HA 0.202 nan 4.420 nan 0.000 0.280 149 P C -0.670 176.701 177.300 0.119 0.000 1.272 149 P CA -0.666 62.536 63.100 0.169 0.000 0.819 149 P CB 0.625 32.524 31.700 0.333 0.000 1.122 150 N N 1.798 120.534 118.700 0.060 0.000 2.411 150 N HA -0.030 4.709 4.740 -0.002 0.000 0.261 150 N C -1.227 174.291 175.510 0.014 0.000 1.248 150 N CA -0.995 52.063 53.050 0.014 0.000 0.885 150 N CB 0.266 38.734 38.487 -0.032 0.000 1.062 150 N HN 0.240 nan 8.380 nan 0.000 0.471 151 P HA -0.062 nan 4.420 nan 0.000 0.230 151 P C 0.141 177.443 177.300 0.004 0.000 1.158 151 P CA 0.864 63.988 63.100 0.039 0.000 0.769 151 P CB 0.384 32.105 31.700 0.036 0.000 0.807 152 N N -0.429 118.250 118.700 -0.035 0.000 2.398 152 N HA 0.106 4.845 4.740 -0.002 0.000 0.188 152 N C 1.538 176.978 175.510 -0.117 0.000 1.122 152 N CA 0.365 53.380 53.050 -0.057 0.000 0.866 152 N CB 0.214 38.669 38.487 -0.054 0.000 0.970 152 N HN 0.308 nan 8.380 nan 0.000 0.462 153 L N -0.918 120.188 121.223 -0.195 0.000 2.286 153 L HA 0.158 4.497 4.340 -0.002 0.000 0.203 153 L C -0.132 176.458 176.870 -0.466 0.000 1.068 153 L CA 0.570 55.160 54.840 -0.417 0.000 0.811 153 L CB -0.094 41.543 42.059 -0.703 0.000 0.989 153 L HN -0.042 nan 8.230 nan 0.000 0.467 154 Y N 0.415 120.720 120.300 0.009 0.000 2.409 154 Y HA 0.373 4.923 4.550 -0.001 0.000 0.339 154 Y C 0.404 176.311 175.900 0.012 0.000 1.033 154 Y CA -1.462 56.647 58.100 0.016 0.000 1.094 154 Y CB 1.072 39.549 38.460 0.027 0.000 1.210 154 Y HN -0.052 nan 8.280 nan 0.000 0.456 155 E N 0.000 120.312 120.200 0.187 0.000 2.725 155 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 155 E CA 0.000 56.462 56.400 0.103 0.000 0.976 155 E CB 0.000 29.746 29.700 0.077 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440