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 3bom_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDWTDAERSA IVGLWGKISV DEIGPQALAR LLIVSPWTQR HFSTFGNLST DATA SEQUENCE PAAIMGNPAV AKHGKTVMHG LDRAVQNLDD IKNTYVTLSV MHSEKLFVDP DATA SEQUENCE DNFRLLADCI TVCVAAKLGP AVFSADTQEA FQKFLAVVVS ALGRQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.898 176.094 -0.327 0.000 1.182 1 V CA 0.000 62.110 62.300 -0.316 0.000 1.235 1 V CB 0.000 31.500 31.823 -0.539 0.000 1.184 2 D N 0.374 120.532 120.400 -0.402 0.000 2.483 2 D HA 0.288 4.831 4.640 -0.162 0.000 0.281 2 D C -0.706 175.467 176.300 -0.212 0.000 1.174 2 D CA -0.371 53.497 54.000 -0.220 0.000 0.938 2 D CB 0.301 41.018 40.800 -0.138 0.000 1.002 2 D HN 0.501 nan 8.370 nan 0.000 0.501 3 W N 1.777 123.091 121.300 0.023 0.000 2.216 3 W HA 0.248 4.802 4.660 -0.177 0.000 0.326 3 W C 1.472 178.003 176.519 0.021 0.000 1.319 3 W CA -0.553 56.809 57.345 0.028 0.000 1.213 3 W CB 0.704 30.184 29.460 0.034 0.000 1.171 3 W HN 0.132 nan 8.180 nan 0.000 0.557 4 T N -1.153 113.556 114.554 0.258 0.000 2.849 4 T HA 0.082 4.335 4.350 -0.162 0.000 0.284 4 T C 0.801 175.596 174.700 0.160 0.000 1.004 4 T CA -0.596 61.600 62.100 0.160 0.000 1.021 4 T CB 1.217 70.150 68.868 0.108 0.000 1.013 4 T HN 0.405 nan 8.240 nan 0.000 0.527 5 D N 1.117 121.577 120.400 0.099 0.000 2.123 5 D HA -0.070 4.472 4.640 -0.162 0.000 0.196 5 D C 2.362 178.695 176.300 0.056 0.000 0.992 5 D CA 1.703 55.743 54.000 0.068 0.000 0.833 5 D CB -0.784 40.043 40.800 0.045 0.000 0.954 5 D HN 0.758 nan 8.370 nan 0.000 0.455 6 A N 1.050 123.906 122.820 0.060 0.000 1.883 6 A HA -0.242 3.981 4.320 -0.162 0.000 0.217 6 A C 2.104 179.727 177.584 0.064 0.000 1.186 6 A CA 1.741 53.808 52.037 0.050 0.000 0.624 6 A CB -0.613 18.414 19.000 0.046 0.000 0.822 6 A HN 0.227 nan 8.150 nan 0.000 0.444 7 E N -0.605 119.665 120.200 0.117 0.000 2.051 7 E HA -0.202 4.051 4.350 -0.162 0.000 0.192 7 E C 2.367 179.003 176.600 0.059 0.000 0.991 7 E CA 1.256 57.754 56.400 0.163 0.000 0.799 7 E CB -0.181 29.732 29.700 0.356 0.000 0.748 7 E HN 0.541 nan 8.360 nan 0.000 0.449 8 R N 0.493 121.003 120.500 0.017 0.000 2.083 8 R HA -0.138 4.105 4.340 -0.162 0.000 0.237 8 R C 2.743 178.982 176.300 -0.101 0.000 1.137 8 R CA 1.750 57.772 56.100 -0.130 0.000 0.951 8 R CB -0.423 29.820 30.300 -0.094 0.000 0.851 8 R HN 0.204 nan 8.270 nan 0.000 0.434 9 S N 0.591 116.268 115.700 -0.039 0.000 2.383 9 S HA -0.051 4.321 4.470 -0.162 0.000 0.227 9 S C 2.242 176.826 174.600 -0.027 0.000 1.026 9 S CA 0.856 59.038 58.200 -0.031 0.000 0.981 9 S CB -0.142 63.052 63.200 -0.010 0.000 0.818 9 S HN 0.369 nan 8.310 nan 0.000 0.472 10 A N 1.966 124.779 122.820 -0.012 0.000 1.902 10 A HA 0.104 4.326 4.320 -0.162 0.000 0.217 10 A C 2.212 179.789 177.584 -0.013 0.000 1.181 10 A CA 1.435 53.472 52.037 -0.000 0.000 0.623 10 A CB -0.787 18.228 19.000 0.025 0.000 0.818 10 A HN 0.568 nan 8.150 nan 0.000 0.443 11 I N -0.685 119.854 120.570 -0.052 0.000 2.202 11 I HA -0.178 3.895 4.170 -0.162 0.000 0.242 11 I C 2.341 178.387 176.117 -0.118 0.000 1.091 11 I CA 0.969 62.197 61.300 -0.120 0.000 1.368 11 I CB -0.256 37.558 38.000 -0.311 0.000 1.058 11 I HN 0.142 nan 8.210 nan 0.000 0.410 12 V N 0.947 120.790 119.914 -0.118 0.000 2.343 12 V HA -0.204 3.819 4.120 -0.162 0.000 0.247 12 V C 2.567 178.668 176.094 0.012 0.000 1.051 12 V CA 2.185 64.450 62.300 -0.058 0.000 1.036 12 V CB -1.422 30.357 31.823 -0.074 0.000 0.654 12 V HN 0.574 nan 8.190 nan 0.000 0.451 13 G N -0.398 108.397 108.800 -0.008 0.000 2.421 13 G HA2 -0.260 3.603 3.960 -0.162 0.000 0.216 13 G HA3 -0.260 3.603 3.960 -0.162 0.000 0.216 13 G C 1.665 176.563 174.900 -0.003 0.000 1.171 13 G CA 1.103 46.201 45.100 -0.003 0.000 0.775 13 G HN 0.468 nan 8.290 nan 0.000 0.543 14 L N -0.889 120.330 121.223 -0.006 0.000 2.012 14 L HA -0.045 4.198 4.340 -0.162 0.000 0.210 14 L C 2.569 179.425 176.870 -0.024 0.000 1.073 14 L CA 1.684 56.500 54.840 -0.040 0.000 0.748 14 L CB -0.263 41.742 42.059 -0.090 0.000 0.891 14 L HN 0.466 nan 8.230 nan 0.000 0.431 15 W N 0.598 121.793 121.300 -0.175 0.000 2.363 15 W HA -0.139 4.434 4.660 -0.145 0.000 0.296 15 W C 1.956 178.418 176.519 -0.095 0.000 1.212 15 W CA 1.310 58.571 57.345 -0.141 0.000 1.260 15 W CB -0.223 29.152 29.460 -0.142 0.000 1.131 15 W HN 0.389 nan 8.180 nan 0.000 0.530 16 G N 0.590 109.415 108.800 0.041 0.000 2.484 16 G HA2 -0.277 3.586 3.960 -0.162 0.000 0.218 16 G HA3 -0.277 3.586 3.960 -0.162 0.000 0.218 16 G C 1.424 176.271 174.900 -0.088 0.000 1.130 16 G CA 1.043 46.129 45.100 -0.023 0.000 0.784 16 G HN 0.408 nan 8.290 nan 0.000 0.543 17 K N 0.038 120.374 120.400 -0.107 0.000 2.358 17 K HA 0.290 4.513 4.320 -0.162 0.000 0.197 17 K C 0.824 177.328 176.600 -0.161 0.000 1.025 17 K CA -0.339 55.881 56.287 -0.111 0.000 1.104 17 K CB -0.056 32.398 32.500 -0.076 0.000 0.855 17 K HN 0.432 nan 8.250 nan 0.000 0.531 18 I N -1.575 118.846 120.570 -0.248 0.000 2.676 18 I HA 0.342 4.414 4.170 -0.162 0.000 0.309 18 I C -0.433 175.495 176.117 -0.314 0.000 0.990 18 I CA -1.089 60.035 61.300 -0.293 0.000 1.168 18 I CB 1.972 39.745 38.000 -0.379 0.000 1.343 18 I HN -0.113 nan 8.210 nan 0.000 0.482 19 S N 3.321 118.867 115.700 -0.256 0.000 2.404 19 S HA 0.279 4.652 4.470 -0.162 0.000 0.309 19 S C 1.006 175.440 174.600 -0.277 0.000 1.076 19 S CA -0.598 57.467 58.200 -0.225 0.000 1.095 19 S CB 0.833 63.948 63.200 -0.141 0.000 0.972 19 S HN 0.669 nan 8.310 nan 0.000 0.484 20 V N 2.283 121.976 119.914 -0.369 0.000 2.490 20 V HA -0.055 3.968 4.120 -0.162 0.000 0.250 20 V C 1.643 177.568 176.094 -0.282 0.000 1.061 20 V CA 1.731 63.778 62.300 -0.422 0.000 1.064 20 V CB -0.709 30.770 31.823 -0.573 0.000 0.670 20 V HN 0.667 nan 8.190 nan 0.000 0.461 21 D N 0.059 120.351 120.400 -0.179 0.000 2.312 21 D HA -0.085 4.458 4.640 -0.162 0.000 0.211 21 D C 2.073 178.333 176.300 -0.066 0.000 0.964 21 D CA 1.464 55.421 54.000 -0.071 0.000 0.877 21 D CB 0.157 40.965 40.800 0.013 0.000 0.924 21 D HN 0.793 nan 8.370 nan 0.000 0.515 22 E N -0.030 120.112 120.200 -0.098 0.000 2.099 22 E HA -0.056 4.197 4.350 -0.162 0.000 0.191 22 E C 1.970 178.516 176.600 -0.089 0.000 0.962 22 E CA 0.069 56.419 56.400 -0.083 0.000 0.826 22 E CB 0.294 29.940 29.700 -0.091 0.000 0.788 22 E HN -0.023 nan 8.360 nan 0.000 0.461 23 I N 1.484 121.979 120.570 -0.125 0.000 2.252 23 I HA -0.115 3.958 4.170 -0.162 0.000 0.245 23 I C 2.558 178.635 176.117 -0.067 0.000 1.102 23 I CA 1.428 62.663 61.300 -0.109 0.000 1.385 23 I CB -1.628 36.281 38.000 -0.152 0.000 1.064 23 I HN 0.248 nan 8.210 nan 0.000 0.414 24 G N 2.348 111.104 108.800 -0.074 0.000 2.514 24 G HA2 -0.217 3.646 3.960 -0.162 0.000 0.217 24 G HA3 -0.217 3.646 3.960 -0.162 0.000 0.217 24 G C -0.461 174.434 174.900 -0.009 0.000 1.198 24 G CA 0.788 45.871 45.100 -0.028 0.000 0.780 24 G HN 0.296 nan 8.290 nan 0.000 0.565 25 P HA -0.095 nan 4.420 nan 0.000 0.216 25 P C 1.932 179.216 177.300 -0.026 0.000 1.150 25 P CA 1.386 64.481 63.100 -0.008 0.000 0.837 25 P CB -0.075 31.621 31.700 -0.006 0.000 0.786 26 Q N -0.814 118.966 119.800 -0.033 0.000 2.084 26 Q HA -0.118 4.124 4.340 -0.162 0.000 0.202 26 Q C 2.251 178.229 176.000 -0.036 0.000 0.978 26 Q CA 1.704 57.484 55.803 -0.038 0.000 0.844 26 Q CB -0.709 28.002 28.738 -0.045 0.000 0.898 26 Q HN 0.183 nan 8.270 nan 0.000 0.426 27 A N 0.618 123.424 122.820 -0.023 0.000 1.898 27 A HA -0.141 4.081 4.320 -0.162 0.000 0.216 27 A C 2.013 179.582 177.584 -0.025 0.000 1.181 27 A CA 0.956 52.987 52.037 -0.010 0.000 0.620 27 A CB -0.482 18.532 19.000 0.024 0.000 0.819 27 A HN 0.321 nan 8.150 nan 0.000 0.442 28 L N -0.311 120.893 121.223 -0.032 0.000 2.056 28 L HA 0.029 4.272 4.340 -0.162 0.000 0.207 28 L C 2.682 179.470 176.870 -0.137 0.000 1.078 28 L CA 1.992 56.785 54.840 -0.078 0.000 0.749 28 L CB -0.730 41.287 42.059 -0.070 0.000 0.901 28 L HN 0.329 nan 8.230 nan 0.000 0.433 29 A N -0.444 122.311 122.820 -0.108 0.000 1.908 29 A HA -0.274 3.949 4.320 -0.162 0.000 0.218 29 A C 2.530 180.053 177.584 -0.102 0.000 1.181 29 A CA 1.940 53.911 52.037 -0.110 0.000 0.627 29 A CB -0.664 18.292 19.000 -0.074 0.000 0.818 29 A HN 0.483 nan 8.150 nan 0.000 0.445 30 R N -0.985 119.467 120.500 -0.079 0.000 2.081 30 R HA -0.138 4.105 4.340 -0.162 0.000 0.235 30 R C 2.088 178.329 176.300 -0.098 0.000 1.131 30 R CA 1.633 57.689 56.100 -0.073 0.000 0.960 30 R CB -0.416 29.855 30.300 -0.048 0.000 0.856 30 R HN 0.475 nan 8.270 nan 0.000 0.436 31 L N 0.968 122.130 121.223 -0.103 0.000 2.012 31 L HA -0.151 4.092 4.340 -0.162 0.000 0.210 31 L C 1.908 178.655 176.870 -0.204 0.000 1.073 31 L CA 1.705 56.465 54.840 -0.133 0.000 0.748 31 L CB -0.327 41.677 42.059 -0.091 0.000 0.891 31 L HN 0.227 nan 8.230 nan 0.000 0.431 32 L N -1.166 119.939 121.223 -0.196 0.000 2.201 32 L HA -0.190 4.053 4.340 -0.162 0.000 0.212 32 L C 2.347 179.101 176.870 -0.195 0.000 1.105 32 L CA 1.155 55.870 54.840 -0.208 0.000 0.775 32 L CB -0.361 41.571 42.059 -0.213 0.000 0.913 32 L HN 0.330 nan 8.230 nan 0.000 0.440 33 I N -1.609 118.863 120.570 -0.163 0.000 2.494 33 I HA -0.135 3.938 4.170 -0.162 0.000 0.250 33 I C 2.177 178.200 176.117 -0.157 0.000 1.112 33 I CA 0.468 61.688 61.300 -0.133 0.000 1.438 33 I CB 0.091 38.037 38.000 -0.091 0.000 1.111 33 I HN -0.085 nan 8.210 nan 0.000 0.431 34 V N -0.759 119.053 119.914 -0.170 0.000 2.788 34 V HA -0.023 4.000 4.120 -0.162 0.000 0.251 34 V C 0.759 176.671 176.094 -0.302 0.000 1.068 34 V CA 1.054 63.257 62.300 -0.161 0.000 1.090 34 V CB -0.083 31.680 31.823 -0.100 0.000 0.710 34 V HN 0.237 nan 8.190 nan 0.000 0.467 35 S N 0.843 116.237 115.700 -0.510 0.000 2.062 35 S HA 0.291 4.664 4.470 -0.162 0.000 0.163 35 S C -1.774 172.044 174.600 -1.304 0.000 1.612 35 S CA -0.699 56.787 58.200 -1.190 0.000 1.251 35 S CB 1.131 63.804 63.200 -0.878 0.000 1.174 35 S HN 0.370 nan 8.310 nan 0.000 0.428 36 P HA -0.060 nan 4.420 nan 0.000 0.226 36 P C 1.167 178.324 177.300 -0.239 0.000 1.153 36 P CA 0.572 63.441 63.100 -0.385 0.000 0.777 36 P CB -0.265 31.340 31.700 -0.158 0.000 0.794 37 W N 1.135 122.443 121.300 0.013 0.000 2.421 37 W HA -0.120 4.441 4.660 -0.165 0.000 0.270 37 W C 1.668 178.203 176.519 0.027 0.000 1.233 37 W CA 1.592 58.941 57.345 0.006 0.000 1.226 37 W CB -2.626 26.834 29.460 -0.000 0.000 1.121 37 W HN -0.049 nan 8.180 nan 0.000 0.579 38 T N -1.426 113.036 114.554 -0.153 0.000 2.929 38 T HA -0.232 4.021 4.350 -0.162 0.000 0.271 38 T C 1.517 176.328 174.700 0.184 0.000 1.085 38 T CA 1.597 63.748 62.100 0.085 0.000 1.125 38 T CB -0.652 68.211 68.868 -0.008 0.000 0.874 38 T HN 0.470 nan 8.240 nan 0.000 0.494 39 Q N 0.493 120.336 119.800 0.070 0.000 2.368 39 Q HA -0.062 4.181 4.340 -0.162 0.000 0.210 39 Q C 2.422 178.445 176.000 0.038 0.000 0.982 39 Q CA 0.811 56.674 55.803 0.100 0.000 0.884 39 Q CB -0.343 28.409 28.738 0.023 0.000 0.933 39 Q HN 0.568 nan 8.270 nan 0.000 0.460 40 R N 0.227 120.691 120.500 -0.060 0.000 2.174 40 R HA -0.209 4.033 4.340 -0.162 0.000 0.253 40 R C 1.177 177.219 176.300 -0.429 0.000 1.165 40 R CA 1.439 57.382 56.100 -0.262 0.000 0.984 40 R CB -0.005 30.054 30.300 -0.401 0.000 0.873 40 R HN 0.468 nan 8.270 nan 0.000 0.456 41 H N -2.319 116.615 119.070 -0.227 0.000 2.551 41 H HA 0.053 4.514 4.556 -0.158 0.000 0.271 41 H C 0.104 174.835 175.328 -0.994 0.000 0.984 41 H CA 0.475 56.161 56.048 -0.604 0.000 1.164 41 H CB 0.525 29.804 29.762 -0.805 0.000 1.437 41 H HN 0.188 nan 8.280 nan 0.000 0.550 42 F N 0.114 119.940 119.950 -0.208 0.000 2.817 42 F HA 0.092 4.520 4.527 -0.165 0.000 0.319 42 F C 1.899 177.660 175.800 -0.065 0.000 1.136 42 F CA -0.143 57.581 58.000 -0.459 0.000 1.177 42 F CB 0.430 38.983 39.000 -0.744 0.000 1.088 42 F HN -0.040 nan 8.300 nan 0.000 0.520 43 S N -1.164 114.607 115.700 0.118 0.000 2.474 43 S HA -0.157 4.215 4.470 -0.162 0.000 0.235 43 S C 1.791 176.509 174.600 0.197 0.000 0.997 43 S CA 1.415 59.696 58.200 0.134 0.000 0.949 43 S CB -1.060 62.178 63.200 0.063 0.000 0.766 43 S HN 0.425 nan 8.310 nan 0.000 0.517 44 T N -2.161 112.570 114.554 0.296 0.000 3.148 44 T HA 0.268 4.521 4.350 -0.162 0.000 0.253 44 T C 0.604 175.474 174.700 0.283 0.000 1.134 44 T CA -0.125 62.128 62.100 0.254 0.000 1.051 44 T CB -0.645 68.344 68.868 0.201 0.000 0.959 44 T HN 0.313 nan 8.240 nan 0.000 0.525 45 F N 2.160 122.164 119.950 0.089 0.000 2.727 45 F HA 0.524 4.952 4.527 -0.164 0.000 0.302 45 F C 1.771 177.604 175.800 0.055 0.000 1.097 45 F CA -0.374 57.680 58.000 0.090 0.000 1.330 45 F CB -0.165 38.916 39.000 0.135 0.000 1.084 45 F HN 0.546 nan 8.300 nan 0.000 0.578 46 G N 0.841 109.755 108.800 0.189 0.000 2.428 46 G HA2 -0.205 3.658 3.960 -0.162 0.000 0.202 46 G HA3 -0.205 3.658 3.960 -0.162 0.000 0.202 46 G C -0.514 174.442 174.900 0.093 0.000 1.247 46 G CA -0.600 44.565 45.100 0.108 0.000 1.020 46 G HN 0.442 nan 8.290 nan 0.000 0.529 47 N N 0.584 119.322 118.700 0.062 0.000 2.452 47 N HA 0.404 5.047 4.740 -0.162 0.000 0.266 47 N C 0.578 176.111 175.510 0.038 0.000 1.175 47 N CA -0.287 52.790 53.050 0.044 0.000 0.945 47 N CB 0.863 39.367 38.487 0.029 0.000 1.063 47 N HN 0.547 nan 8.380 nan 0.000 0.472 48 L N 1.793 123.035 121.223 0.031 0.000 3.229 48 L HA 0.093 4.336 4.340 -0.162 0.000 0.286 48 L C 1.656 178.527 176.870 0.002 0.000 1.239 48 L CA -0.247 54.600 54.840 0.012 0.000 1.035 48 L CB 0.369 42.437 42.059 0.015 0.000 1.408 48 L HN 0.687 nan 8.230 nan 0.000 0.593 49 S N -1.172 114.533 115.700 0.008 0.000 2.453 49 S HA -0.018 4.355 4.470 -0.162 0.000 0.231 49 S C 1.017 175.616 174.600 -0.002 0.000 1.005 49 S CA 0.742 58.945 58.200 0.005 0.000 0.949 49 S CB -0.440 62.766 63.200 0.009 0.000 0.774 49 S HN 0.471 nan 8.310 nan 0.000 0.510 50 T N -2.953 111.598 114.554 -0.005 0.000 2.906 50 T HA 0.583 4.836 4.350 -0.162 0.000 0.295 50 T C -2.733 171.957 174.700 -0.017 0.000 1.075 50 T CA -1.896 60.198 62.100 -0.010 0.000 1.005 50 T CB 1.607 70.472 68.868 -0.006 0.000 1.136 50 T HN -0.246 nan 8.240 nan 0.000 0.498 51 P HA -0.111 nan 4.420 nan 0.000 0.216 51 P C 1.691 178.976 177.300 -0.024 0.000 1.154 51 P CA 1.853 64.936 63.100 -0.028 0.000 0.865 51 P CB -0.247 31.438 31.700 -0.026 0.000 0.789 52 A N -0.174 122.636 122.820 -0.016 0.000 1.902 52 A HA -0.120 4.103 4.320 -0.162 0.000 0.217 52 A C 2.345 179.923 177.584 -0.011 0.000 1.181 52 A CA 2.158 54.187 52.037 -0.013 0.000 0.623 52 A CB -1.609 17.386 19.000 -0.008 0.000 0.818 52 A HN 0.198 nan 8.150 nan 0.000 0.443 53 A N -0.031 122.784 122.820 -0.008 0.000 1.908 53 A HA -0.120 4.103 4.320 -0.162 0.000 0.218 53 A C 2.124 179.705 177.584 -0.006 0.000 1.181 53 A CA 1.634 53.670 52.037 -0.002 0.000 0.627 53 A CB -0.637 18.365 19.000 0.003 0.000 0.818 53 A HN 0.512 nan 8.150 nan 0.000 0.445 54 I N -0.882 119.676 120.570 -0.019 0.000 2.252 54 I HA -0.287 3.786 4.170 -0.162 0.000 0.245 54 I C 2.673 178.769 176.117 -0.034 0.000 1.102 54 I CA 1.541 62.820 61.300 -0.035 0.000 1.385 54 I CB -0.303 37.661 38.000 -0.059 0.000 1.064 54 I HN 0.325 nan 8.210 nan 0.000 0.414 55 M N 0.015 119.597 119.600 -0.030 0.000 2.296 55 M HA -0.067 4.316 4.480 -0.162 0.000 0.265 55 M C 1.876 178.167 176.300 -0.015 0.000 1.064 55 M CA 1.578 56.862 55.300 -0.027 0.000 1.109 55 M CB -0.472 32.112 32.600 -0.026 0.000 1.396 55 M HN 0.329 nan 8.290 nan 0.000 0.430 56 G N -0.248 108.547 108.800 -0.008 0.000 3.189 56 G HA2 -0.023 3.840 3.960 -0.162 0.000 0.225 56 G HA3 -0.023 3.840 3.960 -0.162 0.000 0.225 56 G C 0.128 175.033 174.900 0.009 0.000 1.159 56 G CA -0.312 44.788 45.100 -0.000 0.000 0.763 56 G HN 0.271 nan 8.290 nan 0.000 0.549 57 N N 1.195 119.902 118.700 0.012 0.000 2.401 57 N HA 0.190 4.833 4.740 -0.162 0.000 0.255 57 N C -1.684 173.853 175.510 0.046 0.000 1.110 57 N CA -1.573 51.496 53.050 0.032 0.000 0.949 57 N CB 2.265 40.776 38.487 0.039 0.000 1.110 57 N HN -0.111 nan 8.380 nan 0.000 0.490 58 P HA 0.022 nan 4.420 nan 0.000 0.221 58 P C 0.807 178.154 177.300 0.078 0.000 1.150 58 P CA 0.710 63.839 63.100 0.049 0.000 0.800 58 P CB 0.282 32.001 31.700 0.031 0.000 0.787 59 A N -0.327 122.553 122.820 0.101 0.000 1.898 59 A HA -0.115 4.108 4.320 -0.162 0.000 0.216 59 A C 2.308 180.099 177.584 0.346 0.000 1.181 59 A CA 1.520 53.649 52.037 0.153 0.000 0.620 59 A CB -1.649 17.388 19.000 0.062 0.000 0.819 59 A HN 0.014 nan 8.150 nan 0.000 0.442 60 V N 0.036 120.114 119.914 0.273 0.000 2.332 60 V HA -0.284 3.739 4.120 -0.162 0.000 0.248 60 V C 3.061 179.219 176.094 0.107 0.000 1.055 60 V CA 2.004 64.370 62.300 0.111 0.000 1.038 60 V CB -1.262 30.532 31.823 -0.048 0.000 0.651 60 V HN 0.618 nan 8.190 nan 0.000 0.450 61 A N 0.279 123.154 122.820 0.090 0.000 1.877 61 A HA -0.212 4.010 4.320 -0.162 0.000 0.216 61 A C 2.273 179.921 177.584 0.107 0.000 1.186 61 A CA 1.839 53.919 52.037 0.071 0.000 0.620 61 A CB -0.415 18.612 19.000 0.046 0.000 0.822 61 A HN 0.521 nan 8.150 nan 0.000 0.443 62 K N -0.754 119.729 120.400 0.139 0.000 2.057 62 K HA -0.220 4.002 4.320 -0.162 0.000 0.207 62 K C 1.946 178.667 176.600 0.202 0.000 1.049 62 K CA 1.884 58.260 56.287 0.149 0.000 0.931 62 K CB -0.706 31.873 32.500 0.132 0.000 0.714 62 K HN 0.766 nan 8.250 nan 0.000 0.440 63 H N 0.620 119.809 119.070 0.200 0.000 2.387 63 H HA -0.045 4.416 4.556 -0.159 0.000 0.299 63 H C 2.138 177.559 175.328 0.155 0.000 1.090 63 H CA 1.900 58.094 56.048 0.245 0.000 1.332 63 H CB -0.319 29.666 29.762 0.371 0.000 1.386 63 H HN 0.315 nan 8.280 nan 0.000 0.516 64 G N 0.333 109.246 108.800 0.189 0.000 2.422 64 G HA2 -0.263 3.600 3.960 -0.162 0.000 0.218 64 G HA3 -0.263 3.600 3.960 -0.162 0.000 0.218 64 G C 1.542 176.472 174.900 0.049 0.000 1.146 64 G CA 0.815 45.971 45.100 0.094 0.000 0.769 64 G HN 0.386 nan 8.290 nan 0.000 0.547 65 K N -0.195 120.242 120.400 0.063 0.000 2.057 65 K HA -0.095 4.128 4.320 -0.162 0.000 0.207 65 K C 2.816 179.492 176.600 0.127 0.000 1.049 65 K CA 1.615 57.940 56.287 0.063 0.000 0.931 65 K CB -0.416 32.166 32.500 0.135 0.000 0.714 65 K HN 0.384 nan 8.250 nan 0.000 0.440 66 T N 0.158 114.780 114.554 0.113 0.000 2.821 66 T HA -0.081 4.172 4.350 -0.162 0.000 0.267 66 T C 2.010 176.762 174.700 0.086 0.000 1.046 66 T CA 0.997 63.167 62.100 0.116 0.000 1.139 66 T CB -0.255 68.645 68.868 0.054 0.000 0.871 66 T HN -0.055 nan 8.240 nan 0.000 0.454 67 V N 2.049 121.970 119.914 0.012 0.000 2.252 67 V HA -0.195 3.827 4.120 -0.162 0.000 0.249 67 V C 2.898 179.071 176.094 0.132 0.000 1.056 67 V CA 2.200 64.541 62.300 0.068 0.000 1.022 67 V CB -0.626 31.249 31.823 0.086 0.000 0.641 67 V HN 0.495 nan 8.190 nan 0.000 0.445 68 M N -1.029 118.633 119.600 0.104 0.000 2.117 68 M HA -0.125 4.258 4.480 -0.162 0.000 0.262 68 M C 2.215 178.649 176.300 0.224 0.000 1.065 68 M CA 1.713 57.106 55.300 0.154 0.000 1.114 68 M CB -1.446 31.124 32.600 -0.049 0.000 1.361 68 M HN 0.461 nan 8.290 nan 0.000 0.408 69 H N -0.525 118.679 119.070 0.223 0.000 2.457 69 H HA 0.012 4.468 4.556 -0.167 0.000 0.294 69 H C 2.147 177.602 175.328 0.211 0.000 1.064 69 H CA 1.455 57.633 56.048 0.217 0.000 1.330 69 H CB -0.649 29.191 29.762 0.130 0.000 1.395 69 H HN 0.425 nan 8.280 nan 0.000 0.541 70 G N 0.688 109.662 108.800 0.289 0.000 2.448 70 G HA2 -0.174 3.688 3.960 -0.162 0.000 0.219 70 G HA3 -0.174 3.688 3.960 -0.162 0.000 0.219 70 G C 1.785 176.866 174.900 0.302 0.000 1.127 70 G CA 0.319 45.574 45.100 0.260 0.000 0.766 70 G HN 0.312 nan 8.290 nan 0.000 0.552 71 L N 0.086 121.487 121.223 0.297 0.000 2.395 71 L HA 0.057 4.299 4.340 -0.162 0.000 0.218 71 L C 2.227 179.137 176.870 0.066 0.000 1.130 71 L CA 0.317 55.292 54.840 0.226 0.000 0.826 71 L CB -0.207 41.981 42.059 0.215 0.000 0.941 71 L HN 0.114 nan 8.230 nan 0.000 0.451 72 D N 1.049 121.585 120.400 0.226 0.000 2.123 72 D HA -0.200 4.343 4.640 -0.162 0.000 0.196 72 D C 2.174 178.483 176.300 0.015 0.000 0.992 72 D CA 1.369 55.472 54.000 0.172 0.000 0.833 72 D CB 0.036 41.067 40.800 0.385 0.000 0.954 72 D HN 0.465 nan 8.370 nan 0.000 0.455 73 R N 1.068 121.586 120.500 0.030 0.000 2.152 73 R HA 0.004 4.247 4.340 -0.162 0.000 0.232 73 R C 2.163 178.416 176.300 -0.078 0.000 1.117 73 R CA 1.129 57.200 56.100 -0.048 0.000 0.981 73 R CB -0.448 29.790 30.300 -0.103 0.000 0.870 73 R HN 0.017 nan 8.270 nan 0.000 0.451 74 A N 1.718 124.527 122.820 -0.018 0.000 1.873 74 A HA -0.025 4.198 4.320 -0.162 0.000 0.215 74 A C 2.455 180.079 177.584 0.066 0.000 1.186 74 A CA 1.351 53.438 52.037 0.083 0.000 0.616 74 A CB -0.470 18.680 19.000 0.250 0.000 0.823 74 A HN 0.139 nan 8.150 nan 0.000 0.442 75 V N 0.611 120.457 119.914 -0.113 0.000 2.407 75 V HA -0.292 3.731 4.120 -0.162 0.000 0.248 75 V C 2.547 178.516 176.094 -0.208 0.000 1.055 75 V CA 2.081 64.166 62.300 -0.357 0.000 1.049 75 V CB -0.920 30.420 31.823 -0.804 0.000 0.662 75 V HN 0.634 nan 8.190 nan 0.000 0.455 76 Q N -0.082 119.642 119.800 -0.126 0.000 2.297 76 Q HA -0.053 4.189 4.340 -0.162 0.000 0.204 76 Q C 0.686 176.645 176.000 -0.069 0.000 0.962 76 Q CA 0.747 56.506 55.803 -0.074 0.000 0.879 76 Q CB -0.078 28.639 28.738 -0.035 0.000 0.947 76 Q HN 0.549 nan 8.270 nan 0.000 0.462 77 N N 0.078 118.737 118.700 -0.070 0.000 2.685 77 N HA 0.147 4.789 4.740 -0.162 0.000 0.252 77 N C -0.088 175.404 175.510 -0.030 0.000 1.261 77 N CA -0.046 52.974 53.050 -0.051 0.000 0.768 77 N CB 0.674 39.140 38.487 -0.036 0.000 1.304 77 N HN 0.021 nan 8.380 nan 0.000 0.536 78 L N 0.325 121.498 121.223 -0.085 0.000 2.456 78 L HA 0.037 4.280 4.340 -0.162 0.000 0.224 78 L C 0.688 177.678 176.870 0.201 0.000 1.148 78 L CA 0.840 55.627 54.840 -0.089 0.000 0.825 78 L CB 0.142 41.826 42.059 -0.625 0.000 0.937 78 L HN 0.366 nan 8.230 nan 0.000 0.450 79 D N -0.965 119.521 120.400 0.143 0.000 2.349 79 D HA -0.035 4.508 4.640 -0.162 0.000 0.214 79 D C 0.302 176.679 176.300 0.128 0.000 1.063 79 D CA 0.532 54.651 54.000 0.199 0.000 0.847 79 D CB 0.599 41.485 40.800 0.143 0.000 0.933 79 D HN 0.193 nan 8.370 nan 0.000 0.513 80 D N 0.031 120.484 120.400 0.088 0.000 2.760 80 D HA 0.186 4.729 4.640 -0.162 0.000 0.314 80 D C 1.544 177.859 176.300 0.026 0.000 1.464 80 D CA -0.167 53.860 54.000 0.045 0.000 0.797 80 D CB 0.151 40.958 40.800 0.012 0.000 1.149 80 D HN -0.044 nan 8.370 nan 0.000 0.455 81 I N 0.674 121.288 120.570 0.074 0.000 2.286 81 I HA -0.279 3.794 4.170 -0.162 0.000 0.248 81 I C 2.441 178.613 176.117 0.093 0.000 1.115 81 I CA 1.080 62.428 61.300 0.080 0.000 1.392 81 I CB -0.090 38.002 38.000 0.154 0.000 1.065 81 I HN 0.179 nan 8.210 nan 0.000 0.418 82 K N 0.730 121.176 120.400 0.077 0.000 2.044 82 K HA -0.214 4.009 4.320 -0.162 0.000 0.210 82 K C 1.673 178.301 176.600 0.047 0.000 1.049 82 K CA 1.846 58.174 56.287 0.068 0.000 0.927 82 K CB -0.529 31.998 32.500 0.044 0.000 0.713 82 K HN 0.304 nan 8.250 nan 0.000 0.443 83 N N 0.424 119.130 118.700 0.010 0.000 2.300 83 N HA -0.055 4.588 4.740 -0.162 0.000 0.179 83 N C 1.647 177.116 175.510 -0.067 0.000 1.016 83 N CA 1.452 54.493 53.050 -0.014 0.000 0.876 83 N CB -0.314 38.164 38.487 -0.014 0.000 0.979 83 N HN 0.305 nan 8.380 nan 0.000 0.432 84 T N 0.137 114.602 114.554 -0.147 0.000 2.737 84 T HA -0.141 4.112 4.350 -0.162 0.000 0.269 84 T C 1.160 175.597 174.700 -0.438 0.000 1.040 84 T CA 1.283 63.174 62.100 -0.348 0.000 1.142 84 T CB -0.242 68.295 68.868 -0.552 0.000 0.861 84 T HN 0.393 nan 8.240 nan 0.000 0.456 85 Y N -0.045 120.232 120.300 -0.039 0.000 2.507 85 Y HA 0.295 4.841 4.550 -0.006 0.000 0.254 85 Y C 1.981 177.865 175.900 -0.027 0.000 1.171 85 Y CA -0.590 57.478 58.100 -0.053 0.000 1.238 85 Y CB 0.043 38.434 38.460 -0.114 0.000 1.148 85 Y HN -0.045 nan 8.280 nan 0.000 0.525 86 V N 0.117 120.081 119.914 0.084 0.000 2.252 86 V HA -0.366 3.657 4.120 -0.162 0.000 0.249 86 V C 2.564 178.701 176.094 0.071 0.000 1.056 86 V CA 2.769 65.112 62.300 0.072 0.000 1.022 86 V CB -0.985 30.863 31.823 0.041 0.000 0.641 86 V HN 0.628 nan 8.190 nan 0.000 0.445 87 T N -1.957 112.630 114.554 0.055 0.000 2.942 87 T HA -0.061 4.192 4.350 -0.162 0.000 0.265 87 T C 1.890 176.638 174.700 0.081 0.000 1.062 87 T CA 1.177 63.307 62.100 0.049 0.000 1.139 87 T CB -0.346 68.539 68.868 0.028 0.000 0.883 87 T HN 0.347 nan 8.240 nan 0.000 0.468 88 L N 1.136 122.437 121.223 0.131 0.000 2.131 88 L HA -0.038 4.205 4.340 -0.162 0.000 0.210 88 L C 3.184 180.210 176.870 0.260 0.000 1.092 88 L CA 1.324 56.297 54.840 0.220 0.000 0.759 88 L CB -0.578 41.646 42.059 0.275 0.000 0.903 88 L HN 0.399 nan 8.230 nan 0.000 0.435 89 S N -0.550 115.245 115.700 0.158 0.000 2.355 89 S HA -0.150 4.223 4.470 -0.162 0.000 0.222 89 S C 1.979 176.617 174.600 0.062 0.000 1.031 89 S CA 1.316 59.611 58.200 0.158 0.000 0.993 89 S CB -0.117 63.171 63.200 0.147 0.000 0.859 89 S HN 0.188 nan 8.310 nan 0.000 0.453 90 V N 2.405 122.329 119.914 0.018 0.000 2.332 90 V HA -0.224 3.799 4.120 -0.162 0.000 0.248 90 V C 2.496 178.523 176.094 -0.113 0.000 1.055 90 V CA 2.352 64.609 62.300 -0.071 0.000 1.038 90 V CB -0.682 31.127 31.823 -0.022 0.000 0.651 90 V HN 0.605 nan 8.190 nan 0.000 0.450 91 M N -0.539 119.038 119.600 -0.038 0.000 2.086 91 M HA -0.237 4.145 4.480 -0.162 0.000 0.261 91 M C 2.247 178.450 176.300 -0.163 0.000 1.067 91 M CA 2.191 57.432 55.300 -0.098 0.000 1.116 91 M CB -0.378 32.185 32.600 -0.062 0.000 1.348 91 M HN 0.414 nan 8.290 nan 0.000 0.407 92 H N -0.905 118.135 119.070 -0.051 0.000 2.421 92 H HA -0.101 4.354 4.556 -0.168 0.000 0.298 92 H C 2.433 177.680 175.328 -0.134 0.000 1.087 92 H CA 1.922 57.985 56.048 0.024 0.000 1.330 92 H CB -0.160 29.824 29.762 0.371 0.000 1.388 92 H HN 0.409 nan 8.280 nan 0.000 0.526 93 S N 0.009 115.498 115.700 -0.351 0.000 2.335 93 S HA -0.115 4.257 4.470 -0.162 0.000 0.217 93 S C 1.882 176.214 174.600 -0.446 0.000 1.032 93 S CA 1.239 59.002 58.200 -0.728 0.000 0.985 93 S CB 0.042 62.465 63.200 -1.295 0.000 0.896 93 S HN 0.497 nan 8.310 nan 0.000 0.445 94 E N 0.066 120.011 120.200 -0.425 0.000 2.250 94 E HA 0.039 4.292 4.350 -0.162 0.000 0.192 94 E C 2.028 178.238 176.600 -0.651 0.000 0.986 94 E CA 0.505 56.683 56.400 -0.370 0.000 0.849 94 E CB 0.078 29.652 29.700 -0.210 0.000 0.797 94 E HN 0.442 nan 8.360 nan 0.000 0.482 95 K N 0.516 120.538 120.400 -0.631 0.000 2.262 95 K HA 0.093 4.316 4.320 -0.162 0.000 0.200 95 K C 1.763 177.887 176.600 -0.793 0.000 1.058 95 K CA 0.215 56.146 56.287 -0.594 0.000 0.974 95 K CB 0.432 32.753 32.500 -0.298 0.000 0.910 95 K HN 0.019 nan 8.250 nan 0.000 0.484 96 L N -0.047 120.784 121.223 -0.653 0.000 2.463 96 L HA 0.249 4.492 4.340 -0.162 0.000 0.219 96 L C -0.135 176.626 176.870 -0.181 0.000 1.088 96 L CA -0.077 54.540 54.840 -0.372 0.000 0.849 96 L CB 0.079 41.957 42.059 -0.302 0.000 1.012 96 L HN 0.111 nan 8.230 nan 0.000 0.468 97 F N -0.657 119.312 119.950 0.032 0.000 3.067 97 F HA -0.202 4.232 4.527 -0.156 0.000 0.279 97 F C 0.122 176.031 175.800 0.182 0.000 0.945 97 F CA -0.446 57.612 58.000 0.096 0.000 0.948 97 F CB -2.093 36.961 39.000 0.089 0.000 0.898 97 F HN -0.194 nan 8.300 nan 0.000 0.746 98 V N 0.688 120.701 119.914 0.164 0.000 2.455 98 V HA 0.087 4.110 4.120 -0.162 0.000 0.273 98 V C 0.646 176.777 176.094 0.061 0.000 1.045 98 V CA -0.487 61.793 62.300 -0.033 0.000 0.976 98 V CB 1.280 32.963 31.823 -0.233 0.000 0.993 98 V HN 0.217 nan 8.190 nan 0.000 0.475 99 D N 8.585 129.007 120.400 0.037 0.000 2.412 99 D HA 0.055 4.598 4.640 -0.162 0.000 0.257 99 D C -1.182 174.886 176.300 -0.387 0.000 1.217 99 D CA -1.680 52.271 54.000 -0.081 0.000 0.897 99 D CB 1.657 42.452 40.800 -0.007 0.000 1.132 99 D HN 0.282 nan 8.370 nan 0.000 0.493 100 P HA -0.094 nan 4.420 nan 0.000 0.230 100 P C 0.809 177.826 177.300 -0.472 0.000 1.158 100 P CA 0.454 63.034 63.100 -0.867 0.000 0.769 100 P CB 0.375 31.608 31.700 -0.777 0.000 0.807 101 D N 0.210 120.446 120.400 -0.274 0.000 2.221 101 D HA -0.151 4.392 4.640 -0.162 0.000 0.204 101 D C 1.637 177.896 176.300 -0.068 0.000 0.982 101 D CA 0.935 54.864 54.000 -0.119 0.000 0.857 101 D CB -0.399 40.358 40.800 -0.072 0.000 0.934 101 D HN -0.060 nan 8.370 nan 0.000 0.475 102 N N -0.487 118.126 118.700 -0.145 0.000 2.381 102 N HA -0.113 4.530 4.740 -0.162 0.000 0.182 102 N C 1.255 176.742 175.510 -0.038 0.000 1.025 102 N CA 0.417 53.442 53.050 -0.042 0.000 0.888 102 N CB -0.229 38.245 38.487 -0.022 0.000 0.965 102 N HN 0.284 nan 8.380 nan 0.000 0.438 103 F N 1.577 121.508 119.950 -0.032 0.000 2.134 103 F HA -0.034 4.411 4.527 -0.138 0.000 0.299 103 F C 2.519 178.277 175.800 -0.070 0.000 1.097 103 F CA 0.655 58.604 58.000 -0.085 0.000 1.264 103 F CB -0.757 38.145 39.000 -0.163 0.000 1.001 103 F HN 0.042 nan 8.300 nan 0.000 0.479 104 R N 0.801 121.373 120.500 0.120 0.000 2.073 104 R HA -0.151 4.092 4.340 -0.162 0.000 0.234 104 R C 2.138 178.474 176.300 0.061 0.000 1.134 104 R CA 1.459 57.594 56.100 0.059 0.000 0.952 104 R CB -0.564 29.758 30.300 0.036 0.000 0.850 104 R HN 0.311 nan 8.270 nan 0.000 0.433 105 L N 0.735 122.004 121.223 0.077 0.000 2.093 105 L HA -0.178 4.065 4.340 -0.162 0.000 0.208 105 L C 2.510 179.413 176.870 0.054 0.000 1.085 105 L CA 0.535 55.420 54.840 0.076 0.000 0.755 105 L CB -0.454 41.672 42.059 0.110 0.000 0.904 105 L HN 0.265 nan 8.230 nan 0.000 0.435 106 L N 0.301 121.564 121.223 0.068 0.000 2.017 106 L HA -0.134 4.109 4.340 -0.162 0.000 0.208 106 L C 2.663 179.569 176.870 0.060 0.000 1.073 106 L CA 2.030 56.911 54.840 0.068 0.000 0.745 106 L CB -0.820 41.306 42.059 0.111 0.000 0.894 106 L HN 0.144 nan 8.230 nan 0.000 0.432 107 A N -0.715 122.133 122.820 0.047 0.000 1.908 107 A HA -0.252 3.971 4.320 -0.162 0.000 0.218 107 A C 1.996 179.604 177.584 0.040 0.000 1.181 107 A CA 2.028 54.074 52.037 0.014 0.000 0.627 107 A CB -0.900 18.074 19.000 -0.043 0.000 0.818 107 A HN 0.563 nan 8.150 nan 0.000 0.445 108 D N -0.557 119.872 120.400 0.048 0.000 2.144 108 D HA -0.114 4.428 4.640 -0.162 0.000 0.199 108 D C 2.002 178.343 176.300 0.067 0.000 0.984 108 D CA 1.351 55.390 54.000 0.064 0.000 0.834 108 D CB -0.617 40.218 40.800 0.059 0.000 0.955 108 D HN 0.465 nan 8.370 nan 0.000 0.465 109 C N 0.487 119.817 119.300 0.050 0.000 2.440 109 C HA -0.022 4.340 4.460 -0.162 0.000 0.278 109 C C 2.849 177.871 174.990 0.054 0.000 1.295 109 C CA -0.116 58.923 59.018 0.035 0.000 1.738 109 C CB -0.896 26.850 27.740 0.010 0.000 1.987 109 C HN 0.333 nan 8.230 nan 0.000 0.492 110 I N 0.798 121.423 120.570 0.091 0.000 2.179 110 I HA -0.222 3.850 4.170 -0.162 0.000 0.242 110 I C 2.562 178.797 176.117 0.197 0.000 1.088 110 I CA 1.765 63.156 61.300 0.151 0.000 1.357 110 I CB -0.938 37.195 38.000 0.222 0.000 1.051 110 I HN 0.316 nan 8.210 nan 0.000 0.409 111 T N 0.659 115.354 114.554 0.235 0.000 2.665 111 T HA -0.178 4.074 4.350 -0.162 0.000 0.268 111 T C 2.019 176.744 174.700 0.040 0.000 1.035 111 T CA 1.594 63.846 62.100 0.253 0.000 1.151 111 T CB -0.435 68.603 68.868 0.282 0.000 0.862 111 T HN 0.110 nan 8.240 nan 0.000 0.438 112 V N 0.847 120.789 119.914 0.046 0.000 2.287 112 V HA -0.229 3.794 4.120 -0.162 0.000 0.248 112 V C 2.840 178.898 176.094 -0.059 0.000 1.053 112 V CA 1.614 63.915 62.300 0.001 0.000 1.027 112 V CB -0.759 31.074 31.823 0.017 0.000 0.646 112 V HN 0.629 nan 8.190 nan 0.000 0.447 113 C N -0.929 118.341 119.300 -0.050 0.000 2.440 113 C HA -0.064 4.298 4.460 -0.162 0.000 0.278 113 C C 2.732 177.629 174.990 -0.154 0.000 1.295 113 C CA 0.581 59.551 59.018 -0.080 0.000 1.738 113 C CB -0.769 26.940 27.740 -0.052 0.000 1.987 113 C HN 0.442 nan 8.230 nan 0.000 0.492 114 V N 1.459 121.242 119.914 -0.219 0.000 2.358 114 V HA -0.189 3.834 4.120 -0.162 0.000 0.246 114 V C 2.739 178.494 176.094 -0.565 0.000 1.047 114 V CA 2.174 64.230 62.300 -0.408 0.000 1.035 114 V CB -1.242 30.257 31.823 -0.540 0.000 0.658 114 V HN 0.580 nan 8.190 nan 0.000 0.452 115 A N 0.131 122.564 122.820 -0.644 0.000 1.908 115 A HA -0.169 4.054 4.320 -0.162 0.000 0.218 115 A C 2.436 179.917 177.584 -0.171 0.000 1.181 115 A CA 2.241 54.012 52.037 -0.442 0.000 0.627 115 A CB -0.850 18.049 19.000 -0.167 0.000 0.818 115 A HN 0.579 nan 8.150 nan 0.000 0.445 116 A N -0.412 122.327 122.820 -0.136 0.000 1.933 116 A HA -0.164 4.059 4.320 -0.162 0.000 0.218 116 A C 2.086 179.618 177.584 -0.086 0.000 1.175 116 A CA 2.407 54.396 52.037 -0.080 0.000 0.628 116 A CB -0.376 18.584 19.000 -0.066 0.000 0.814 116 A HN 0.464 nan 8.150 nan 0.000 0.444 117 K N -0.127 120.198 120.400 -0.125 0.000 2.062 117 K HA 0.095 4.318 4.320 -0.162 0.000 0.205 117 K C 1.657 178.199 176.600 -0.097 0.000 1.051 117 K CA 1.384 57.603 56.287 -0.113 0.000 0.941 117 K CB -0.401 32.014 32.500 -0.142 0.000 0.719 117 K HN 0.448 nan 8.250 nan 0.000 0.440 118 L N -0.798 120.356 121.223 -0.115 0.000 2.307 118 L HA 0.240 4.483 4.340 -0.162 0.000 0.211 118 L C 0.919 177.788 176.870 -0.001 0.000 1.099 118 L CA 0.169 54.973 54.840 -0.060 0.000 0.816 118 L CB -0.467 41.560 42.059 -0.055 0.000 0.952 118 L HN 0.478 nan 8.230 nan 0.000 0.455 119 G N 0.365 109.170 108.800 0.008 0.000 2.795 119 G HA2 -0.180 3.682 3.960 -0.162 0.000 0.664 119 G HA3 -0.180 3.682 3.960 -0.162 0.000 0.664 119 G C -2.247 172.715 174.900 0.104 0.000 1.381 119 G CA -0.273 44.852 45.100 0.042 0.000 0.853 119 G HN 0.035 nan 8.290 nan 0.000 0.545 120 P HA 0.128 nan 4.420 nan 0.000 0.231 120 P C 1.620 178.963 177.300 0.071 0.000 1.168 120 P CA 1.879 65.042 63.100 0.104 0.000 0.779 120 P CB 0.200 31.942 31.700 0.070 0.000 0.844 121 A N 0.026 122.877 122.820 0.053 0.000 1.903 121 A HA 0.026 4.249 4.320 -0.162 0.000 0.213 121 A C 2.319 179.923 177.584 0.033 0.000 1.185 121 A CA 1.036 53.092 52.037 0.031 0.000 0.628 121 A CB -1.238 17.774 19.000 0.021 0.000 0.830 121 A HN 0.013 nan 8.150 nan 0.000 0.446 122 V N -1.599 118.346 119.914 0.052 0.000 2.346 122 V HA -0.053 3.970 4.120 -0.162 0.000 0.244 122 V C 1.301 177.457 176.094 0.105 0.000 1.037 122 V CA 1.100 63.433 62.300 0.056 0.000 1.029 122 V CB -0.650 31.199 31.823 0.044 0.000 0.663 122 V HN 0.531 nan 8.190 nan 0.000 0.454 123 F N 2.756 122.688 119.950 -0.031 0.000 2.626 123 F HA 0.340 4.768 4.527 -0.164 0.000 0.353 123 F C 1.139 176.940 175.800 0.002 0.000 1.230 123 F CA -1.064 56.920 58.000 -0.026 0.000 1.298 123 F CB -0.526 38.454 39.000 -0.034 0.000 1.670 123 F HN 0.149 nan 8.300 nan 0.000 0.633 124 S N 1.796 117.405 115.700 -0.151 0.000 2.617 124 S HA 0.456 4.829 4.470 -0.162 0.000 0.259 124 S C 1.586 176.031 174.600 -0.259 0.000 1.301 124 S CA -0.314 57.800 58.200 -0.143 0.000 0.984 124 S CB 1.144 64.294 63.200 -0.083 0.000 0.954 124 S HN 0.588 nan 8.310 nan 0.000 0.572 125 A N 0.807 123.537 122.820 -0.150 0.000 1.908 125 A HA -0.136 4.087 4.320 -0.162 0.000 0.218 125 A C 1.805 179.307 177.584 -0.136 0.000 1.181 125 A CA 1.914 53.870 52.037 -0.135 0.000 0.627 125 A CB -1.227 17.736 19.000 -0.061 0.000 0.818 125 A HN 0.874 nan 8.150 nan 0.000 0.445 126 D N -0.811 119.530 120.400 -0.100 0.000 2.144 126 D HA -0.074 4.469 4.640 -0.162 0.000 0.200 126 D C 1.989 178.242 176.300 -0.078 0.000 0.978 126 D CA 1.727 55.691 54.000 -0.061 0.000 0.833 126 D CB -0.579 40.202 40.800 -0.032 0.000 0.961 126 D HN 0.415 nan 8.370 nan 0.000 0.470 127 T N 0.543 115.002 114.554 -0.159 0.000 2.777 127 T HA -0.163 4.090 4.350 -0.162 0.000 0.266 127 T C 1.864 176.418 174.700 -0.244 0.000 1.040 127 T CA 0.995 62.991 62.100 -0.173 0.000 1.141 127 T CB -0.096 68.650 68.868 -0.204 0.000 0.868 127 T HN 0.209 nan 8.240 nan 0.000 0.444 128 Q N 0.503 119.971 119.800 -0.554 0.000 2.124 128 Q HA -0.156 4.087 4.340 -0.162 0.000 0.202 128 Q C 2.406 178.415 176.000 0.014 0.000 0.977 128 Q CA 1.134 56.697 55.803 -0.400 0.000 0.850 128 Q CB -0.034 28.401 28.738 -0.506 0.000 0.901 128 Q HN 0.418 nan 8.270 nan 0.000 0.429 129 E N 0.251 120.446 120.200 -0.009 0.000 2.058 129 E HA -0.213 4.040 4.350 -0.162 0.000 0.194 129 E C 1.728 178.414 176.600 0.144 0.000 0.997 129 E CA 1.411 57.847 56.400 0.061 0.000 0.801 129 E CB -0.145 29.575 29.700 0.033 0.000 0.746 129 E HN 0.441 nan 8.360 nan 0.000 0.450 130 A N 0.409 123.329 122.820 0.167 0.000 1.898 130 A HA -0.157 4.065 4.320 -0.162 0.000 0.216 130 A C 2.085 179.904 177.584 0.393 0.000 1.181 130 A CA 1.286 53.486 52.037 0.271 0.000 0.620 130 A CB -0.867 18.254 19.000 0.203 0.000 0.819 130 A HN 0.390 nan 8.150 nan 0.000 0.442 131 F N 0.504 120.576 119.950 0.204 0.000 2.186 131 F HA -0.099 4.331 4.527 -0.161 0.000 0.299 131 F C 2.374 178.382 175.800 0.348 0.000 1.090 131 F CA 1.868 60.049 58.000 0.302 0.000 1.307 131 F CB -0.430 38.792 39.000 0.370 0.000 1.019 131 F HN 0.335 nan 8.300 nan 0.000 0.489 132 Q N 1.084 121.044 119.800 0.266 0.000 2.084 132 Q HA -0.228 4.015 4.340 -0.162 0.000 0.202 132 Q C 2.292 178.351 176.000 0.099 0.000 0.978 132 Q CA 2.195 58.069 55.803 0.118 0.000 0.844 132 Q CB -0.469 28.345 28.738 0.126 0.000 0.898 132 Q HN 0.454 nan 8.270 nan 0.000 0.426 133 K N -0.967 119.542 120.400 0.181 0.000 2.057 133 K HA -0.182 4.041 4.320 -0.162 0.000 0.207 133 K C 1.964 178.732 176.600 0.279 0.000 1.049 133 K CA 1.410 57.801 56.287 0.172 0.000 0.931 133 K CB -0.462 32.156 32.500 0.197 0.000 0.714 133 K HN 0.312 nan 8.250 nan 0.000 0.440 134 F N 1.694 121.819 119.950 0.292 0.000 2.069 134 F HA -0.192 4.238 4.527 -0.163 0.000 0.298 134 F C 1.666 177.466 175.800 0.001 0.000 1.113 134 F CA 1.522 59.670 58.000 0.246 0.000 1.214 134 F CB -0.321 38.724 39.000 0.075 0.000 0.978 134 F HN -0.029 nan 8.300 nan 0.000 0.474 135 L N 0.096 121.174 121.223 -0.240 0.000 2.083 135 L HA -0.195 4.048 4.340 -0.162 0.000 0.209 135 L C 2.828 179.528 176.870 -0.283 0.000 1.083 135 L CA 1.137 55.735 54.840 -0.404 0.000 0.752 135 L CB -1.244 40.622 42.059 -0.321 0.000 0.899 135 L HN 0.306 nan 8.230 nan 0.000 0.433 136 A N -0.334 122.396 122.820 -0.150 0.000 1.902 136 A HA -0.142 4.081 4.320 -0.162 0.000 0.217 136 A C 2.331 179.832 177.584 -0.138 0.000 1.181 136 A CA 1.751 53.720 52.037 -0.114 0.000 0.623 136 A CB -0.761 18.201 19.000 -0.063 0.000 0.818 136 A HN 0.197 nan 8.150 nan 0.000 0.443 137 V N -0.437 119.399 119.914 -0.130 0.000 2.358 137 V HA -0.211 3.812 4.120 -0.162 0.000 0.246 137 V C 2.566 178.550 176.094 -0.184 0.000 1.047 137 V CA 1.891 64.127 62.300 -0.106 0.000 1.035 137 V CB -0.724 31.112 31.823 0.020 0.000 0.658 137 V HN 0.371 nan 8.190 nan 0.000 0.452 138 V N -0.303 119.398 119.914 -0.356 0.000 2.295 138 V HA -0.220 3.803 4.120 -0.162 0.000 0.246 138 V C 2.430 178.238 176.094 -0.476 0.000 1.049 138 V CA 1.919 63.927 62.300 -0.486 0.000 1.024 138 V CB -0.426 30.960 31.823 -0.727 0.000 0.648 138 V HN 0.404 nan 8.190 nan 0.000 0.447 139 V N -0.381 119.318 119.914 -0.359 0.000 2.343 139 V HA -0.257 3.766 4.120 -0.162 0.000 0.247 139 V C 2.685 178.665 176.094 -0.190 0.000 1.051 139 V CA 2.312 64.451 62.300 -0.269 0.000 1.036 139 V CB -0.647 31.098 31.823 -0.128 0.000 0.654 139 V HN 0.629 nan 8.190 nan 0.000 0.451 140 S N -0.017 115.596 115.700 -0.145 0.000 2.359 140 S HA -0.232 4.140 4.470 -0.162 0.000 0.224 140 S C 2.133 176.684 174.600 -0.082 0.000 1.035 140 S CA 1.839 59.987 58.200 -0.087 0.000 1.018 140 S CB -0.357 62.801 63.200 -0.069 0.000 0.876 140 S HN 0.624 nan 8.310 nan 0.000 0.448 141 A N 1.097 123.848 122.820 -0.115 0.000 1.933 141 A HA 0.087 4.310 4.320 -0.162 0.000 0.218 141 A C 2.207 179.731 177.584 -0.101 0.000 1.175 141 A CA 1.367 53.372 52.037 -0.053 0.000 0.628 141 A CB -0.747 18.276 19.000 0.038 0.000 0.814 141 A HN 0.581 nan 8.150 nan 0.000 0.444 142 L N -0.881 120.139 121.223 -0.338 0.000 2.201 142 L HA -0.076 4.166 4.340 -0.162 0.000 0.212 142 L C 2.480 179.297 176.870 -0.089 0.000 1.105 142 L CA 0.915 55.460 54.840 -0.492 0.000 0.775 142 L CB -0.309 40.949 42.059 -1.335 0.000 0.913 142 L HN 0.495 nan 8.230 nan 0.000 0.440 143 G N -1.244 107.561 108.800 0.007 0.000 2.939 143 G HA2 -0.091 3.771 3.960 -0.162 0.000 0.210 143 G HA3 -0.091 3.771 3.960 -0.162 0.000 0.210 143 G C 1.617 176.648 174.900 0.217 0.000 1.160 143 G CA -0.272 44.898 45.100 0.116 0.000 0.770 143 G HN 0.178 nan 8.290 nan 0.000 0.543 144 R N -0.136 120.460 120.500 0.160 0.000 2.115 144 R HA -0.007 4.236 4.340 -0.162 0.000 0.230 144 R C 1.645 178.061 176.300 0.193 0.000 1.111 144 R CA 0.956 57.138 56.100 0.137 0.000 0.976 144 R CB 0.104 30.455 30.300 0.085 0.000 0.870 144 R HN 0.180 nan 8.270 nan 0.000 0.445 145 Q N -0.363 119.578 119.800 0.235 0.000 2.246 145 Q HA 0.033 4.275 4.340 -0.162 0.000 0.202 145 Q C -0.870 175.235 176.000 0.174 0.000 0.883 145 Q CA 0.117 56.038 55.803 0.197 0.000 0.952 145 Q CB 0.506 29.315 28.738 0.117 0.000 1.078 145 Q HN 0.263 nan 8.270 nan 0.000 0.493 146 Y N 2.253 122.601 120.300 0.081 0.000 2.402 146 Y HA 0.076 4.523 4.550 -0.171 0.000 0.333 146 Y C 1.098 177.036 175.900 0.064 0.000 1.076 146 Y CA -0.069 58.042 58.100 0.018 0.000 1.299 146 Y CB 0.304 38.794 38.460 0.050 0.000 1.197 146 Y HN 0.122 nan 8.280 nan 0.000 0.517 147 H N 0.000 119.156 119.070 0.144 0.000 2.539 147 H HA 0.000 4.456 4.556 -0.167 0.000 0.296 147 H CA 0.000 56.111 56.048 0.105 0.000 1.023 147 H CB 0.000 29.802 29.762 0.068 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496