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 1l4u_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.644 177.584 0.099 0.000 1.274 2 A CA 0.000 52.135 52.037 0.163 0.000 0.836 2 A CB 0.000 19.111 19.000 0.186 0.000 0.831 3 P HA 0.197 nan 4.420 nan 0.000 0.269 3 P C 0.470 177.804 177.300 0.056 0.000 1.209 3 P CA -0.202 62.927 63.100 0.048 0.000 0.776 3 P CB 0.649 32.394 31.700 0.075 0.000 0.876 4 K N 1.019 121.428 120.400 0.014 0.000 2.147 4 K HA 0.064 4.384 4.320 0.000 0.000 0.205 4 K C 0.674 177.302 176.600 0.046 0.000 1.049 4 K CA 1.151 57.451 56.287 0.022 0.000 0.936 4 K CB -0.242 32.261 32.500 0.003 0.000 0.722 4 K HN 0.592 nan 8.250 nan 0.000 0.446 5 A N 0.019 122.873 122.820 0.056 0.000 2.577 5 A HA 0.484 4.804 4.320 0.000 0.000 0.297 5 A C -1.342 176.279 177.584 0.062 0.000 1.060 5 A CA -0.734 51.340 52.037 0.063 0.000 0.697 5 A CB 1.602 20.635 19.000 0.054 0.000 1.281 5 A HN -0.133 nan 8.150 nan 0.000 0.402 6 V N 2.806 122.753 119.914 0.056 0.000 2.384 6 V HA 0.458 4.578 4.120 0.000 0.000 0.287 6 V C -0.285 175.833 176.094 0.041 0.000 1.020 6 V CA -0.319 62.002 62.300 0.035 0.000 0.850 6 V CB 1.178 33.005 31.823 0.007 0.000 0.987 6 V HN 0.715 nan 8.190 nan 0.000 0.436 7 L N 6.233 127.474 121.223 0.031 0.000 2.289 7 L HA 0.799 5.139 4.340 0.000 0.000 0.285 7 L C -0.169 176.703 176.870 0.003 0.000 1.049 7 L CA -0.671 54.183 54.840 0.025 0.000 0.804 7 L CB 1.626 43.697 42.059 0.020 0.000 1.195 7 L HN 0.607 nan 8.230 nan 0.000 0.428 8 V N -0.238 119.665 119.914 -0.019 0.000 3.040 8 V HA 1.110 5.230 4.120 0.000 0.000 0.312 8 V C -0.164 175.751 176.094 -0.299 0.000 1.115 8 V CA -0.185 62.040 62.300 -0.125 0.000 0.998 8 V CB 1.707 33.489 31.823 -0.069 0.000 1.042 8 V HN 0.961 nan 8.190 nan 0.000 0.433 9 G N 1.106 109.473 108.800 -0.722 0.000 2.352 9 G HA2 0.342 4.302 3.960 0.000 0.000 0.302 9 G HA3 0.342 4.302 3.960 0.000 0.000 0.302 9 G C -1.349 173.299 174.900 -0.421 0.000 1.370 9 G CA -0.707 43.937 45.100 -0.759 0.000 0.918 9 G HN 1.033 nan 8.290 nan 0.000 0.610 10 L N 0.687 121.852 121.223 -0.097 0.000 2.474 10 L HA 0.312 4.652 4.340 0.000 0.000 0.259 10 L C -1.753 175.154 176.870 0.062 0.000 1.232 10 L CA -1.389 53.491 54.840 0.066 0.000 0.821 10 L CB 0.501 42.598 42.059 0.064 0.000 1.108 10 L HN 0.262 nan 8.230 nan 0.000 0.495 11 P HA 0.082 nan 4.420 nan 0.000 0.267 11 P C 0.486 177.907 177.300 0.201 0.000 1.205 11 P CA 0.654 63.823 63.100 0.114 0.000 0.765 11 P CB 0.780 32.544 31.700 0.108 0.000 0.828 12 G N 2.502 111.376 108.800 0.123 0.000 2.176 12 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 12 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 12 G C 1.141 176.085 174.900 0.074 0.000 0.979 12 G CA 0.531 45.691 45.100 0.101 0.000 0.641 12 G HN 0.576 nan 8.290 nan 0.000 0.530 13 S N -0.507 115.234 115.700 0.069 0.000 2.489 13 S HA 0.398 4.868 4.470 0.000 0.000 0.228 13 S C 2.110 176.709 174.600 -0.003 0.000 0.995 13 S CA 1.480 59.695 58.200 0.026 0.000 0.934 13 S CB 0.212 63.413 63.200 0.001 0.000 0.771 13 S HN 2.376 nan 8.310 nan 0.000 0.522 14 G N 1.152 109.957 108.800 0.007 0.000 2.159 14 G HA2 -0.197 3.763 3.960 0.000 0.000 0.170 14 G HA3 -0.197 3.763 3.960 0.000 0.000 0.170 14 G C 0.643 175.544 174.900 0.003 0.000 1.007 14 G CA 0.129 45.230 45.100 0.002 0.000 0.672 14 G HN 0.448 nan 8.290 nan 0.000 0.507 15 K N 0.588 120.989 120.400 0.002 0.000 2.044 15 K HA -0.100 4.220 4.320 0.000 0.000 0.210 15 K C 2.575 179.182 176.600 0.012 0.000 1.049 15 K CA 1.879 58.169 56.287 0.004 0.000 0.927 15 K CB -0.253 32.248 32.500 0.002 0.000 0.713 15 K HN 0.331 nan 8.250 nan 0.000 0.443 16 S N 0.258 115.967 115.700 0.015 0.000 2.371 16 S HA -0.085 4.385 4.470 0.000 0.000 0.224 16 S C 2.065 176.674 174.600 0.015 0.000 1.029 16 S CA 1.536 59.746 58.200 0.016 0.000 0.978 16 S CB -0.206 63.005 63.200 0.019 0.000 0.833 16 S HN 0.347 nan 8.310 nan 0.000 0.466 17 T N 2.841 117.402 114.554 0.013 0.000 2.732 17 T HA 0.065 4.415 4.350 0.000 0.000 0.261 17 T C 1.758 176.465 174.700 0.012 0.000 1.040 17 T CA 0.841 62.948 62.100 0.011 0.000 1.145 17 T CB -0.260 68.613 68.868 0.008 0.000 0.866 17 T HN 0.196 nan 8.240 nan 0.000 0.427 18 I N 1.743 122.319 120.570 0.010 0.000 2.315 18 I HA -0.053 4.118 4.170 0.000 0.000 0.248 18 I C 2.853 178.982 176.117 0.020 0.000 1.117 18 I CA 1.195 62.503 61.300 0.013 0.000 1.404 18 I CB -1.893 36.113 38.000 0.009 0.000 1.071 18 I HN 0.312 nan 8.210 nan 0.000 0.419 19 G N 0.818 109.631 108.800 0.021 0.000 2.446 19 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 19 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 19 G C 1.914 176.832 174.900 0.030 0.000 1.168 19 G CA 0.815 45.932 45.100 0.028 0.000 0.771 19 G HN 0.300 nan 8.290 nan 0.000 0.551 20 R N 0.329 120.844 120.500 0.024 0.000 2.073 20 R HA -0.023 4.317 4.340 0.000 0.000 0.234 20 R C 2.781 179.095 176.300 0.023 0.000 1.134 20 R CA 1.315 57.429 56.100 0.024 0.000 0.952 20 R CB -0.244 30.067 30.300 0.018 0.000 0.850 20 R HN 0.292 nan 8.270 nan 0.000 0.433 21 R N 0.128 120.640 120.500 0.020 0.000 2.092 21 R HA -0.118 4.223 4.340 0.000 0.000 0.231 21 R C 2.335 178.648 176.300 0.021 0.000 1.119 21 R CA 1.119 57.230 56.100 0.018 0.000 0.970 21 R CB -0.400 29.909 30.300 0.015 0.000 0.864 21 R HN 0.207 nan 8.270 nan 0.000 0.440 22 L N 0.767 122.005 121.223 0.025 0.000 2.056 22 L HA -0.015 4.325 4.340 0.000 0.000 0.207 22 L C 2.240 179.127 176.870 0.028 0.000 1.078 22 L CA 1.778 56.634 54.840 0.027 0.000 0.749 22 L CB -0.569 41.509 42.059 0.032 0.000 0.901 22 L HN 0.101 nan 8.230 nan 0.000 0.433 23 A N -0.469 122.372 122.820 0.035 0.000 1.902 23 A HA -0.267 4.053 4.320 0.000 0.000 0.217 23 A C 2.445 180.046 177.584 0.028 0.000 1.181 23 A CA 1.975 54.036 52.037 0.039 0.000 0.623 23 A CB -0.617 18.417 19.000 0.056 0.000 0.818 23 A HN 0.506 nan 8.150 nan 0.000 0.443 24 K N -0.294 120.121 120.400 0.025 0.000 2.057 24 K HA -0.065 4.255 4.320 0.000 0.000 0.207 24 K C 2.127 178.736 176.600 0.015 0.000 1.049 24 K CA 1.259 57.558 56.287 0.019 0.000 0.931 24 K CB -0.350 32.160 32.500 0.017 0.000 0.714 24 K HN 0.348 nan 8.250 nan 0.000 0.440 25 A N 1.015 123.844 122.820 0.015 0.000 1.902 25 A HA -0.116 4.204 4.320 0.000 0.000 0.217 25 A C 2.010 179.600 177.584 0.010 0.000 1.181 25 A CA 1.353 53.397 52.037 0.012 0.000 0.623 25 A CB -0.543 18.465 19.000 0.014 0.000 0.818 25 A HN 0.346 nan 8.150 nan 0.000 0.443 26 L N -1.276 119.953 121.223 0.011 0.000 2.492 26 L HA 0.150 4.490 4.340 0.000 0.000 0.223 26 L C 1.663 178.535 176.870 0.003 0.000 1.132 26 L CA 0.508 55.352 54.840 0.006 0.000 0.850 26 L CB -0.308 41.754 42.059 0.006 0.000 0.966 26 L HN 0.599 nan 8.230 nan 0.000 0.454 27 G N 0.858 109.662 108.800 0.007 0.000 2.176 27 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 27 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 27 G C 0.172 175.074 174.900 0.005 0.000 1.024 27 G CA 0.348 45.452 45.100 0.006 0.000 0.755 27 G HN 0.286 nan 8.290 nan 0.000 0.507 28 V N -2.879 117.039 119.914 0.008 0.000 3.204 28 V HA 1.049 5.169 4.120 0.000 0.000 0.316 28 V C 0.884 177.002 176.094 0.041 0.000 1.160 28 V CA -0.399 61.903 62.300 0.004 0.000 1.044 28 V CB 1.591 33.396 31.823 -0.030 0.000 1.136 28 V HN 1.227 nan 8.190 nan 0.000 0.455 29 G N -0.190 108.657 108.800 0.079 0.000 2.437 29 G HA2 0.604 4.565 3.960 0.000 0.000 0.319 29 G HA3 0.604 4.565 3.960 0.000 0.000 0.319 29 G C -1.273 173.772 174.900 0.241 0.000 1.158 29 G CA -0.639 44.553 45.100 0.153 0.000 0.899 29 G HN 1.025 nan 8.290 nan 0.000 0.502 30 L N 0.918 122.222 121.223 0.136 0.000 2.296 30 L HA 0.696 5.036 4.340 0.000 0.000 0.286 30 L C -0.745 176.089 176.870 -0.060 0.000 1.023 30 L CA -0.808 54.083 54.840 0.085 0.000 0.812 30 L CB 1.528 43.614 42.059 0.044 0.000 1.223 30 L HN 0.416 nan 8.230 nan 0.000 0.421 31 L N 5.061 126.148 121.223 -0.228 0.000 2.325 31 L HA 0.503 4.844 4.340 0.000 0.000 0.281 31 L C -1.217 175.551 176.870 -0.169 0.000 1.004 31 L CA -0.411 54.224 54.840 -0.341 0.000 0.823 31 L CB 1.266 42.862 42.059 -0.771 0.000 1.236 31 L HN 0.671 nan 8.230 nan 0.000 0.415 32 D N 2.876 123.216 120.400 -0.100 0.000 2.280 32 D HA 0.100 4.740 4.640 0.000 0.000 0.236 32 D C 1.134 177.408 176.300 -0.043 0.000 1.082 32 D CA -0.122 53.850 54.000 -0.047 0.000 0.834 32 D CB 2.087 42.877 40.800 -0.016 0.000 1.100 32 D HN 0.744 nan 8.370 nan 0.000 0.486 33 T N 1.229 115.764 114.554 -0.032 0.000 2.759 33 T HA -0.196 4.154 4.350 0.000 0.000 0.269 33 T C 1.144 175.844 174.700 -0.002 0.000 1.042 33 T CA 1.039 63.120 62.100 -0.032 0.000 1.140 33 T CB 0.041 68.893 68.868 -0.028 0.000 0.864 33 T HN 0.306 nan 8.240 nan 0.000 0.455 34 D N 1.130 121.559 120.400 0.047 0.000 2.097 34 D HA -0.049 4.592 4.640 0.000 0.000 0.195 34 D C 2.401 178.735 176.300 0.057 0.000 0.989 34 D CA 1.013 55.071 54.000 0.098 0.000 0.827 34 D CB -0.496 40.376 40.800 0.121 0.000 0.966 34 D HN 0.329 nan 8.370 nan 0.000 0.456 35 V N 1.673 121.603 119.914 0.027 0.000 2.287 35 V HA -0.254 3.866 4.120 0.000 0.000 0.248 35 V C 2.587 178.677 176.094 -0.006 0.000 1.053 35 V CA 1.880 64.187 62.300 0.011 0.000 1.027 35 V CB -0.858 30.962 31.823 -0.003 0.000 0.646 35 V HN 0.182 nan 8.190 nan 0.000 0.447 36 A N -0.274 122.530 122.820 -0.027 0.000 1.940 36 A HA -0.181 4.139 4.320 0.000 0.000 0.219 36 A C 2.179 179.739 177.584 -0.041 0.000 1.176 36 A CA 1.948 53.959 52.037 -0.043 0.000 0.631 36 A CB -0.545 18.415 19.000 -0.067 0.000 0.814 36 A HN 0.539 nan 8.150 nan 0.000 0.446 37 I N -0.589 119.958 120.570 -0.037 0.000 2.252 37 I HA -0.220 3.950 4.170 0.000 0.000 0.245 37 I C 2.394 178.504 176.117 -0.012 0.000 1.102 37 I CA 1.426 62.695 61.300 -0.051 0.000 1.385 37 I CB -0.451 37.507 38.000 -0.071 0.000 1.064 37 I HN 0.416 nan 8.210 nan 0.000 0.414 38 E N 0.496 120.708 120.200 0.019 0.000 2.204 38 E HA -0.229 4.121 4.350 0.000 0.000 0.194 38 E C 2.073 178.678 176.600 0.008 0.000 0.989 38 E CA 0.908 57.324 56.400 0.027 0.000 0.824 38 E CB -0.049 29.675 29.700 0.039 0.000 0.756 38 E HN 0.609 nan 8.360 nan 0.000 0.477 39 Q N 0.090 119.888 119.800 -0.002 0.000 2.302 39 Q HA -0.017 4.324 4.340 0.000 0.000 0.202 39 Q C 2.152 178.144 176.000 -0.014 0.000 0.936 39 Q CA 0.342 56.141 55.803 -0.007 0.000 0.886 39 Q CB 0.078 28.810 28.738 -0.010 0.000 0.986 39 Q HN 0.119 nan 8.270 nan 0.000 0.487 40 R N 0.958 121.444 120.500 -0.023 0.000 2.075 40 R HA -0.102 4.239 4.340 0.000 0.000 0.226 40 R C 2.259 178.544 176.300 -0.025 0.000 1.114 40 R CA 1.974 58.057 56.100 -0.029 0.000 0.972 40 R CB -0.100 30.173 30.300 -0.046 0.000 0.869 40 R HN 0.276 nan 8.270 nan 0.000 0.437 41 T N -3.958 110.583 114.554 -0.023 0.000 2.901 41 T HA 0.238 4.588 4.350 0.000 0.000 0.252 41 T C 1.587 176.284 174.700 -0.006 0.000 1.035 41 T CA 0.946 63.036 62.100 -0.017 0.000 1.142 41 T CB 0.263 69.121 68.868 -0.016 0.000 0.869 41 T HN 0.453 nan 8.240 nan 0.000 0.442 42 G N 1.433 110.233 108.800 0.000 0.000 2.238 42 G HA2 -0.162 3.799 3.960 0.000 0.000 0.217 42 G HA3 -0.162 3.799 3.960 0.000 0.000 0.217 42 G C 0.284 175.191 174.900 0.012 0.000 0.996 42 G CA -0.181 44.922 45.100 0.005 0.000 0.632 42 G HN 0.721 nan 8.290 nan 0.000 0.503 43 R N 0.996 121.506 120.500 0.016 0.000 2.549 43 R HA 0.653 4.993 4.340 0.000 0.000 0.267 43 R C 0.926 177.249 176.300 0.038 0.000 1.045 43 R CA 0.162 56.277 56.100 0.025 0.000 1.115 43 R CB 1.111 31.426 30.300 0.024 0.000 1.121 43 R HN 0.442 nan 8.270 nan 0.000 0.543 44 S N 0.641 116.367 115.700 0.044 0.000 2.645 44 S HA 0.159 4.629 4.470 0.000 0.000 0.266 44 S C 1.521 176.171 174.600 0.083 0.000 1.258 44 S CA -0.798 57.437 58.200 0.058 0.000 0.990 44 S CB 0.593 63.823 63.200 0.049 0.000 0.967 44 S HN 0.431 nan 8.310 nan 0.000 0.556 45 I N 1.355 121.990 120.570 0.108 0.000 2.099 45 I HA -0.190 3.980 4.170 0.000 0.000 0.239 45 I C 2.990 179.189 176.117 0.137 0.000 1.066 45 I CA 2.039 63.420 61.300 0.134 0.000 1.324 45 I CB -2.426 35.664 38.000 0.150 0.000 1.037 45 I HN 0.882 nan 8.210 nan 0.000 0.401 46 A N 0.938 123.838 122.820 0.135 0.000 1.884 46 A HA -0.271 4.049 4.320 0.000 0.000 0.219 46 A C 2.023 179.679 177.584 0.121 0.000 1.197 46 A CA 2.364 54.480 52.037 0.131 0.000 0.637 46 A CB -0.890 18.145 19.000 0.058 0.000 0.827 46 A HN 0.462 nan 8.150 nan 0.000 0.450 47 D N -0.081 120.366 120.400 0.078 0.000 2.123 47 D HA -0.158 4.482 4.640 0.000 0.000 0.196 47 D C 1.925 178.260 176.300 0.057 0.000 0.992 47 D CA 1.515 55.550 54.000 0.059 0.000 0.833 47 D CB -0.392 40.433 40.800 0.042 0.000 0.954 47 D HN 0.578 nan 8.370 nan 0.000 0.455 48 I N 0.112 120.709 120.570 0.045 0.000 2.179 48 I HA -0.264 3.906 4.170 0.000 0.000 0.242 48 I C 2.274 178.380 176.117 -0.019 0.000 1.088 48 I CA 0.809 62.114 61.300 0.008 0.000 1.357 48 I CB -0.287 37.731 38.000 0.031 0.000 1.051 48 I HN -0.129 nan 8.210 nan 0.000 0.409 49 F N 1.193 121.126 119.950 -0.028 0.000 2.075 49 F HA -0.229 4.298 4.527 0.000 0.000 0.297 49 F C 2.669 178.449 175.800 -0.033 0.000 1.113 49 F CA 1.596 59.550 58.000 -0.075 0.000 1.218 49 F CB -1.039 37.852 39.000 -0.181 0.000 0.984 49 F HN 0.001 nan 8.300 nan 0.000 0.472 50 A N -0.359 122.567 122.820 0.177 0.000 1.849 50 A HA -0.235 4.085 4.320 0.000 0.000 0.217 50 A C 2.243 179.869 177.584 0.070 0.000 1.202 50 A CA 2.760 54.853 52.037 0.093 0.000 0.629 50 A CB -1.408 17.630 19.000 0.062 0.000 0.834 50 A HN 0.385 nan 8.150 nan 0.000 0.447 51 T N 0.117 114.705 114.554 0.057 0.000 2.571 51 T HA -0.100 4.250 4.350 0.000 0.000 0.255 51 T C 1.633 176.357 174.700 0.039 0.000 1.100 51 T CA 1.337 63.461 62.100 0.039 0.000 1.199 51 T CB -0.552 68.334 68.868 0.029 0.000 0.870 51 T HN 0.492 nan 8.240 nan 0.000 0.399 52 D N 0.878 121.298 120.400 0.033 0.000 2.084 52 D HA 0.156 4.797 4.640 0.000 0.000 0.194 52 D C 1.324 177.653 176.300 0.048 0.000 0.990 52 D CA 1.512 55.529 54.000 0.028 0.000 0.826 52 D CB -0.556 40.250 40.800 0.010 0.000 0.971 52 D HN 0.607 nan 8.370 nan 0.000 0.453 53 G N 0.660 109.502 108.800 0.071 0.000 2.663 53 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 53 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 53 G C 0.477 175.471 174.900 0.156 0.000 1.288 53 G CA -0.095 45.089 45.100 0.140 0.000 0.836 53 G HN -0.026 nan 8.290 nan 0.000 0.584 54 E N 0.238 120.608 120.200 0.283 0.000 2.110 54 E HA -0.357 3.993 4.350 0.000 0.000 0.225 54 E C 2.829 179.546 176.600 0.194 0.000 1.063 54 E CA 2.540 59.129 56.400 0.315 0.000 0.906 54 E CB -0.343 29.502 29.700 0.241 0.000 0.795 54 E HN 0.793 nan 8.360 nan 0.000 0.479 55 Q N 0.914 120.787 119.800 0.121 0.000 2.062 55 Q HA -0.247 4.094 4.340 0.000 0.000 0.209 55 Q C 1.973 178.000 176.000 0.044 0.000 0.996 55 Q CA 2.173 58.020 55.803 0.073 0.000 0.859 55 Q CB -0.786 27.980 28.738 0.048 0.000 0.920 55 Q HN 0.214 nan 8.270 nan 0.000 0.415 56 E N 0.344 120.566 120.200 0.036 0.000 2.110 56 E HA -0.122 4.229 4.350 0.000 0.000 0.193 56 E C 1.763 178.343 176.600 -0.034 0.000 0.988 56 E CA 1.035 57.434 56.400 -0.002 0.000 0.804 56 E CB -0.612 29.088 29.700 0.001 0.000 0.745 56 E HN 0.400 nan 8.360 nan 0.000 0.458 57 F N 1.264 121.097 119.950 -0.196 0.000 2.051 57 F HA -0.174 4.353 4.527 0.000 0.000 0.296 57 F C 2.077 177.767 175.800 -0.182 0.000 1.122 57 F CA 1.711 59.523 58.000 -0.314 0.000 1.201 57 F CB -0.240 38.325 39.000 -0.726 0.000 0.978 57 F HN -0.051 nan 8.300 nan 0.000 0.472 58 R N 0.574 121.067 120.500 -0.012 0.000 2.133 58 R HA -0.223 4.117 4.340 0.000 0.000 0.247 58 R C 2.359 178.569 176.300 -0.150 0.000 1.151 58 R CA 1.730 57.797 56.100 -0.056 0.000 0.971 58 R CB -1.221 29.126 30.300 0.079 0.000 0.866 58 R HN 0.416 nan 8.270 nan 0.000 0.447 59 R N 0.629 121.056 120.500 -0.121 0.000 2.066 59 R HA -0.025 4.315 4.340 0.000 0.000 0.232 59 R C 2.382 178.583 176.300 -0.164 0.000 1.131 59 R CA 1.317 57.351 56.100 -0.110 0.000 0.955 59 R CB -0.236 30.021 30.300 -0.071 0.000 0.851 59 R HN 0.155 nan 8.270 nan 0.000 0.432 60 I N 0.751 121.182 120.570 -0.232 0.000 2.226 60 I HA -0.254 3.917 4.170 0.000 0.000 0.245 60 I C 2.557 178.484 176.117 -0.317 0.000 1.100 60 I CA 1.512 62.658 61.300 -0.256 0.000 1.374 60 I CB -0.443 37.383 38.000 -0.290 0.000 1.057 60 I HN 0.432 nan 8.210 nan 0.000 0.413 61 E N 1.291 121.201 120.200 -0.483 0.000 2.031 61 E HA -0.308 4.042 4.350 0.000 0.000 0.193 61 E C 2.144 178.613 176.600 -0.219 0.000 0.994 61 E CA 1.602 57.742 56.400 -0.434 0.000 0.800 61 E CB -0.064 29.304 29.700 -0.554 0.000 0.752 61 E HN 0.441 nan 8.360 nan 0.000 0.447 62 E N 0.135 120.235 120.200 -0.166 0.000 2.085 62 E HA -0.254 4.097 4.350 0.000 0.000 0.194 62 E C 1.648 178.195 176.600 -0.088 0.000 0.994 62 E CA 1.662 58.003 56.400 -0.098 0.000 0.801 62 E CB -0.070 29.588 29.700 -0.069 0.000 0.743 62 E HN 0.247 nan 8.360 nan 0.000 0.453 63 D N -0.731 119.608 120.400 -0.102 0.000 2.097 63 D HA -0.147 4.493 4.640 0.000 0.000 0.195 63 D C 1.921 178.174 176.300 -0.079 0.000 0.989 63 D CA 1.285 55.237 54.000 -0.081 0.000 0.827 63 D CB 0.140 40.889 40.800 -0.086 0.000 0.966 63 D HN 0.043 nan 8.370 nan 0.000 0.456 64 V N -0.329 119.522 119.914 -0.105 0.000 2.358 64 V HA -0.195 3.925 4.120 0.000 0.000 0.246 64 V C 2.446 178.493 176.094 -0.079 0.000 1.047 64 V CA 1.028 63.271 62.300 -0.094 0.000 1.035 64 V CB -0.302 31.449 31.823 -0.120 0.000 0.658 64 V HN 0.131 nan 8.190 nan 0.000 0.452 65 V N -0.164 119.700 119.914 -0.083 0.000 2.295 65 V HA -0.268 3.852 4.120 0.000 0.000 0.246 65 V C 2.584 178.642 176.094 -0.059 0.000 1.049 65 V CA 2.107 64.365 62.300 -0.070 0.000 1.024 65 V CB -0.772 31.013 31.823 -0.064 0.000 0.648 65 V HN 0.463 nan 8.190 nan 0.000 0.447 66 R N -0.052 120.420 120.500 -0.047 0.000 2.081 66 R HA -0.136 4.204 4.340 0.000 0.000 0.235 66 R C 2.402 178.693 176.300 -0.016 0.000 1.131 66 R CA 1.509 57.593 56.100 -0.026 0.000 0.960 66 R CB -0.553 29.736 30.300 -0.018 0.000 0.856 66 R HN 0.550 nan 8.270 nan 0.000 0.436 67 A N 0.978 123.785 122.820 -0.023 0.000 1.930 67 A HA -0.050 4.270 4.320 0.000 0.000 0.217 67 A C 2.326 179.909 177.584 -0.001 0.000 1.175 67 A CA 1.487 53.518 52.037 -0.011 0.000 0.627 67 A CB -0.489 18.500 19.000 -0.020 0.000 0.815 67 A HN 0.390 nan 8.150 nan 0.000 0.443 68 A N -0.070 122.739 122.820 -0.018 0.000 1.877 68 A HA -0.034 4.286 4.320 0.000 0.000 0.216 68 A C 2.116 179.711 177.584 0.019 0.000 1.186 68 A CA 1.446 53.480 52.037 -0.004 0.000 0.620 68 A CB -0.652 18.317 19.000 -0.051 0.000 0.822 68 A HN 0.458 nan 8.150 nan 0.000 0.443 69 L N -1.003 120.192 121.223 -0.046 0.000 2.187 69 L HA -0.200 4.140 4.340 0.000 0.000 0.213 69 L C 2.880 179.783 176.870 0.055 0.000 1.100 69 L CA 1.070 55.843 54.840 -0.112 0.000 0.765 69 L CB -0.343 41.564 42.059 -0.253 0.000 0.904 69 L HN 0.473 nan 8.230 nan 0.000 0.437 70 A N -1.117 121.740 122.820 0.062 0.000 1.997 70 A HA -0.063 4.257 4.320 0.000 0.000 0.212 70 A C 1.737 179.360 177.584 0.064 0.000 1.178 70 A CA 0.882 52.967 52.037 0.079 0.000 0.698 70 A CB -0.024 19.010 19.000 0.055 0.000 0.842 70 A HN 0.272 nan 8.150 nan 0.000 0.458 71 D N -1.520 118.917 120.400 0.063 0.000 2.355 71 D HA 0.095 4.736 4.640 0.000 0.000 0.206 71 D C 0.057 176.417 176.300 0.100 0.000 1.010 71 D CA 0.427 54.466 54.000 0.065 0.000 0.875 71 D CB -0.103 40.729 40.800 0.053 0.000 0.966 71 D HN 0.512 nan 8.370 nan 0.000 0.512 72 H N 1.196 120.268 119.070 0.003 0.000 2.562 72 H HA 0.170 4.726 4.556 0.000 0.000 0.314 72 H C 0.226 175.561 175.328 0.013 0.000 1.079 72 H CA 0.007 56.056 56.048 0.002 0.000 1.349 72 H CB 0.865 30.621 29.762 -0.009 0.000 1.432 72 H HN -0.279 nan 8.280 nan 0.000 0.479 73 D N 2.734 122.866 120.400 -0.446 0.000 2.369 73 D HA 0.106 4.746 4.640 0.000 0.000 0.211 73 D C 1.269 177.330 176.300 -0.399 0.000 1.077 73 D CA 0.420 54.239 54.000 -0.302 0.000 0.842 73 D CB 0.761 41.464 40.800 -0.161 0.000 0.947 73 D HN 0.754 nan 8.370 nan 0.000 0.509 74 G N 0.403 108.672 108.800 -0.886 0.000 2.975 74 G HA2 0.347 4.307 3.960 0.000 0.000 0.159 74 G HA3 0.347 4.307 3.960 0.000 0.000 0.159 74 G C -0.105 174.758 174.900 -0.061 0.000 1.525 74 G CA -0.167 44.695 45.100 -0.398 0.000 1.075 74 G HN -0.008 nan 8.290 nan 0.000 0.574 75 V N 0.527 120.554 119.914 0.188 0.000 2.439 75 V HA 0.481 4.601 4.120 0.000 0.000 0.282 75 V C -0.623 175.608 176.094 0.228 0.000 1.039 75 V CA -0.480 61.922 62.300 0.171 0.000 0.913 75 V CB 1.303 33.188 31.823 0.103 0.000 0.983 75 V HN 0.451 nan 8.190 nan 0.000 0.460 76 L N 4.606 125.914 121.223 0.141 0.000 2.325 76 L HA 0.610 4.950 4.340 0.000 0.000 0.281 76 L C 0.034 176.918 176.870 0.022 0.000 1.004 76 L CA 0.448 55.324 54.840 0.060 0.000 0.823 76 L CB 1.934 44.025 42.059 0.054 0.000 1.236 76 L HN 0.627 nan 8.230 nan 0.000 0.415 77 S N 5.572 121.272 115.700 -0.001 0.000 2.438 77 S HA 0.536 5.007 4.470 0.000 0.000 0.316 77 S C -0.608 173.994 174.600 0.004 0.000 1.084 77 S CA -0.401 57.803 58.200 0.006 0.000 1.107 77 S CB 0.921 64.126 63.200 0.008 0.000 0.981 77 S HN 0.539 nan 8.310 nan 0.000 0.466 78 L N 4.003 125.233 121.223 0.013 0.000 2.305 78 L HA 0.572 4.912 4.340 0.000 0.000 0.281 78 L C 0.860 177.764 176.870 0.057 0.000 1.085 78 L CA 0.101 54.957 54.840 0.027 0.000 0.813 78 L CB 0.462 42.540 42.059 0.031 0.000 1.157 78 L HN 0.713 nan 8.230 nan 0.000 0.436 79 G N 3.300 112.147 108.800 0.078 0.000 2.321 79 G HA2 0.216 4.176 3.960 0.000 0.000 0.237 79 G HA3 0.216 4.176 3.960 0.000 0.000 0.237 79 G C 1.003 175.990 174.900 0.145 0.000 1.282 79 G CA 0.107 45.282 45.100 0.126 0.000 0.886 79 G HN 1.076 nan 8.290 nan 0.000 0.528 80 G N 1.825 110.710 108.800 0.143 0.000 2.507 80 G HA2 -0.107 3.854 3.960 0.000 0.000 0.221 80 G HA3 -0.107 3.854 3.960 0.000 0.000 0.221 80 G C 1.476 176.503 174.900 0.213 0.000 1.119 80 G CA 1.300 46.511 45.100 0.185 0.000 0.751 80 G HN 1.064 nan 8.290 nan 0.000 0.574 81 G N -0.273 108.631 108.800 0.172 0.000 3.088 81 G HA2 0.386 4.346 3.960 0.000 0.000 0.217 81 G HA3 0.386 4.346 3.960 0.000 0.000 0.217 81 G C 1.641 176.622 174.900 0.134 0.000 1.159 81 G CA 1.073 46.255 45.100 0.136 0.000 0.760 81 G HN 0.547 nan 8.290 nan 0.000 0.550 82 A N 1.021 123.928 122.820 0.144 0.000 1.940 82 A HA -0.049 4.271 4.320 0.000 0.000 0.219 82 A C 2.556 180.173 177.584 0.056 0.000 1.176 82 A CA 2.062 54.156 52.037 0.095 0.000 0.631 82 A CB -0.695 18.348 19.000 0.073 0.000 0.814 82 A HN 0.903 nan 8.150 nan 0.000 0.446 83 V N -1.424 118.524 119.914 0.057 0.000 3.241 83 V HA -0.130 3.991 4.120 0.000 0.000 0.269 83 V C 2.092 178.162 176.094 -0.040 0.000 1.151 83 V CA 2.174 64.476 62.300 0.004 0.000 1.158 83 V CB -2.068 29.743 31.823 -0.019 0.000 0.764 83 V HN 0.698 nan 8.190 nan 0.000 0.508 84 T N -2.541 111.999 114.554 -0.024 0.000 3.055 84 T HA 0.070 4.420 4.350 0.000 0.000 0.265 84 T C 1.004 175.699 174.700 -0.008 0.000 1.111 84 T CA 0.823 62.905 62.100 -0.030 0.000 1.118 84 T CB -0.435 68.428 68.868 -0.009 0.000 0.909 84 T HN 0.486 nan 8.240 nan 0.000 0.501 85 S N 3.360 119.062 115.700 0.005 0.000 2.439 85 S HA 0.327 4.798 4.470 0.000 0.000 0.282 85 S C -1.725 172.872 174.600 -0.005 0.000 1.170 85 S CA -1.178 57.024 58.200 0.004 0.000 1.054 85 S CB 1.555 64.757 63.200 0.004 0.000 0.956 85 S HN 0.183 nan 8.310 nan 0.000 0.490 86 P HA -0.102 nan 4.420 nan 0.000 0.216 86 P C 1.664 178.962 177.300 -0.004 0.000 1.150 86 P CA 0.909 64.004 63.100 -0.008 0.000 0.843 86 P CB 0.003 31.699 31.700 -0.007 0.000 0.787 87 G N -0.586 108.210 108.800 -0.005 0.000 2.432 87 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 87 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 87 G C 1.596 176.494 174.900 -0.003 0.000 1.135 87 G CA 0.587 45.684 45.100 -0.005 0.000 0.767 87 G HN 0.179 nan 8.290 nan 0.000 0.550 88 V N 0.544 120.455 119.914 -0.005 0.000 2.379 88 V HA -0.107 4.013 4.120 0.000 0.000 0.245 88 V C 2.908 179.007 176.094 0.008 0.000 1.044 88 V CA 1.671 63.969 62.300 -0.003 0.000 1.036 88 V CB -0.398 31.424 31.823 -0.003 0.000 0.664 88 V HN 0.317 nan 8.190 nan 0.000 0.453 89 R N 0.290 120.794 120.500 0.007 0.000 2.105 89 R HA -0.140 4.200 4.340 0.000 0.000 0.239 89 R C 2.404 178.717 176.300 0.022 0.000 1.135 89 R CA 1.495 57.602 56.100 0.012 0.000 0.967 89 R CB -0.603 29.695 30.300 -0.002 0.000 0.861 89 R HN 0.537 nan 8.270 nan 0.000 0.442 90 A N 1.424 124.254 122.820 0.018 0.000 1.898 90 A HA -0.074 4.246 4.320 0.000 0.000 0.216 90 A C 2.401 180.011 177.584 0.042 0.000 1.181 90 A CA 1.583 53.634 52.037 0.024 0.000 0.620 90 A CB -0.571 18.438 19.000 0.014 0.000 0.819 90 A HN 0.378 nan 8.150 nan 0.000 0.442 91 A N -0.407 122.438 122.820 0.042 0.000 1.972 91 A HA -0.002 4.319 4.320 0.000 0.000 0.219 91 A C 2.075 179.738 177.584 0.131 0.000 1.169 91 A CA 1.398 53.475 52.037 0.066 0.000 0.635 91 A CB -0.542 18.476 19.000 0.030 0.000 0.810 91 A HN 0.477 nan 8.150 nan 0.000 0.446 92 L N -0.517 120.767 121.223 0.102 0.000 2.291 92 L HA 0.028 4.368 4.340 0.000 0.000 0.214 92 L C 1.623 178.618 176.870 0.209 0.000 1.120 92 L CA 0.095 55.027 54.840 0.153 0.000 0.799 92 L CB -0.594 41.509 42.059 0.074 0.000 0.925 92 L HN 0.383 nan 8.230 nan 0.000 0.446 93 A N 0.381 123.274 122.820 0.122 0.000 2.561 93 A HA 0.322 4.643 4.320 0.000 0.000 0.251 93 A C 1.389 178.994 177.584 0.036 0.000 1.062 93 A CA 0.871 52.950 52.037 0.070 0.000 0.761 93 A CB -0.421 18.602 19.000 0.038 0.000 0.986 93 A HN 0.595 nan 8.150 nan 0.000 0.510 94 G N 2.020 110.822 108.800 0.004 0.000 2.254 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.225 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.225 94 G C 0.250 175.074 174.900 -0.128 0.000 1.003 94 G CA 0.526 45.578 45.100 -0.081 0.000 0.622 94 G HN 1.072 nan 8.290 nan 0.000 0.507 95 H N 0.718 119.800 119.070 0.019 0.000 2.544 95 H HA 0.577 5.133 4.556 0.000 0.000 0.365 95 H C 0.340 175.684 175.328 0.027 0.000 1.268 95 H CA 0.820 56.882 56.048 0.022 0.000 1.400 95 H CB 0.818 30.596 29.762 0.026 0.000 1.538 95 H HN 0.082 nan 8.280 nan 0.000 0.597 96 T N 2.409 117.070 114.554 0.178 0.000 2.723 96 T HA 0.284 4.634 4.350 0.000 0.000 0.297 96 T C -0.592 174.176 174.700 0.113 0.000 0.925 96 T CA -0.492 61.674 62.100 0.110 0.000 1.030 96 T CB -0.263 68.655 68.868 0.083 0.000 0.905 96 T HN 0.184 nan 8.240 nan 0.000 0.502 97 V N 5.084 125.059 119.914 0.103 0.000 2.350 97 V HA 0.327 4.447 4.120 0.000 0.000 0.285 97 V C 0.057 176.213 176.094 0.103 0.000 1.014 97 V CA -0.887 61.470 62.300 0.095 0.000 0.831 97 V CB 1.560 33.439 31.823 0.093 0.000 1.000 97 V HN 0.635 nan 8.190 nan 0.000 0.433 98 V N 5.606 125.578 119.914 0.096 0.000 2.364 98 V HA 0.267 4.387 4.120 0.000 0.000 0.272 98 V C -0.491 175.687 176.094 0.139 0.000 1.036 98 V CA -0.642 61.723 62.300 0.108 0.000 0.880 98 V CB 1.000 32.870 31.823 0.080 0.000 0.991 98 V HN 0.754 nan 8.190 nan 0.000 0.460 99 Y N 6.592 126.889 120.300 -0.004 0.000 2.404 99 Y HA 0.500 5.051 4.550 0.001 0.000 0.344 99 Y C -0.203 175.661 175.900 -0.061 0.000 0.970 99 Y CA -1.709 56.361 58.100 -0.050 0.000 1.180 99 Y CB 0.734 39.197 38.460 0.006 0.000 1.138 99 Y HN 0.533 nan 8.280 nan 0.000 0.510 100 L N 7.173 128.376 121.223 -0.035 0.000 2.342 100 L HA 0.257 4.597 4.340 0.000 0.000 0.285 100 L C 0.120 176.777 176.870 -0.355 0.000 1.095 100 L CA -0.037 54.697 54.840 -0.177 0.000 0.843 100 L CB 0.285 42.296 42.059 -0.080 0.000 1.201 100 L HN 0.561 nan 8.230 nan 0.000 0.445 101 E N 3.512 123.411 120.200 -0.502 0.000 2.266 101 E HA 0.567 4.917 4.350 0.000 0.000 0.277 101 E C -0.861 175.626 176.600 -0.189 0.000 1.018 101 E CA -0.612 55.500 56.400 -0.480 0.000 0.840 101 E CB 2.532 31.921 29.700 -0.517 0.000 1.082 101 E HN 0.299 nan 8.360 nan 0.000 0.395 102 I N 1.088 121.617 120.570 -0.069 0.000 2.827 102 I HA 0.128 4.298 4.170 0.000 0.000 0.298 102 I C -0.593 175.558 176.117 0.057 0.000 1.235 102 I CA -0.405 60.892 61.300 -0.004 0.000 1.021 102 I CB 2.082 40.102 38.000 0.033 0.000 1.259 102 I HN 0.613 nan 8.210 nan 0.000 0.427 103 S N 5.284 121.000 115.700 0.026 0.000 2.600 103 S HA 0.591 5.061 4.470 0.000 0.000 0.265 103 S C 1.148 175.779 174.600 0.052 0.000 1.325 103 S CA 0.103 58.327 58.200 0.040 0.000 1.002 103 S CB 1.290 64.490 63.200 0.000 0.000 0.921 103 S HN 0.971 nan 8.310 nan 0.000 0.554 104 A N 1.691 124.555 122.820 0.074 0.000 1.929 104 A HA 0.253 4.573 4.320 0.000 0.000 0.216 104 A C 2.384 179.842 177.584 -0.211 0.000 1.176 104 A CA 1.447 53.498 52.037 0.023 0.000 0.628 104 A CB -1.633 17.463 19.000 0.161 0.000 0.816 104 A HN 1.323 nan 8.150 nan 0.000 0.444 105 A N -0.164 122.592 122.820 -0.106 0.000 1.877 105 A HA -0.174 4.147 4.320 0.000 0.000 0.216 105 A C 2.006 179.498 177.584 -0.153 0.000 1.186 105 A CA 2.209 54.176 52.037 -0.117 0.000 0.620 105 A CB -0.440 18.523 19.000 -0.062 0.000 0.822 105 A HN 0.514 nan 8.150 nan 0.000 0.443 106 E N -0.166 119.956 120.200 -0.130 0.000 2.112 106 E HA 0.035 4.385 4.350 0.000 0.000 0.190 106 E C 1.985 178.478 176.600 -0.178 0.000 0.979 106 E CA 1.310 57.639 56.400 -0.119 0.000 0.814 106 E CB -0.772 28.885 29.700 -0.073 0.000 0.762 106 E HN 0.378 nan 8.360 nan 0.000 0.460 107 G N 0.392 109.032 108.800 -0.267 0.000 2.421 107 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 107 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 107 G C 1.723 176.256 174.900 -0.612 0.000 1.171 107 G CA 0.970 45.839 45.100 -0.385 0.000 0.775 107 G HN 0.300 nan 8.290 nan 0.000 0.543 108 V N 0.498 119.909 119.914 -0.839 0.000 2.515 108 V HA -0.063 4.057 4.120 0.000 0.000 0.250 108 V C 2.840 178.799 176.094 -0.225 0.000 1.058 108 V CA 2.098 64.086 62.300 -0.520 0.000 1.064 108 V CB -0.339 31.253 31.823 -0.386 0.000 0.675 108 V HN 0.394 nan 8.190 nan 0.000 0.461 109 R N -0.702 119.684 120.500 -0.190 0.000 2.153 109 R HA 0.037 4.377 4.340 0.000 0.000 0.218 109 R C 2.444 178.699 176.300 -0.076 0.000 1.072 109 R CA 1.002 57.038 56.100 -0.106 0.000 0.990 109 R CB -0.234 30.012 30.300 -0.090 0.000 0.889 109 R HN 0.449 nan 8.270 nan 0.000 0.452 110 R N -0.039 120.413 120.500 -0.081 0.000 2.148 110 R HA -0.043 4.297 4.340 0.000 0.000 0.223 110 R C 1.595 177.884 176.300 -0.018 0.000 1.088 110 R CA 1.618 57.694 56.100 -0.041 0.000 0.985 110 R CB 0.037 30.319 30.300 -0.030 0.000 0.880 110 R HN 0.247 nan 8.270 nan 0.000 0.451 111 T N -3.479 111.064 114.554 -0.018 0.000 3.145 111 T HA 0.114 4.465 4.350 0.000 0.000 0.255 111 T C 1.440 176.143 174.700 0.006 0.000 1.039 111 T CA 0.143 62.252 62.100 0.015 0.000 0.928 111 T CB 0.935 69.843 68.868 0.066 0.000 1.029 111 T HN 0.179 nan 8.240 nan 0.000 0.554 112 G N 0.803 109.595 108.800 -0.014 0.000 2.882 112 G HA2 0.285 4.245 3.960 0.000 0.000 0.206 112 G HA3 0.285 4.245 3.960 0.000 0.000 0.206 112 G C 1.167 176.063 174.900 -0.005 0.000 1.155 112 G CA 0.015 45.108 45.100 -0.012 0.000 0.800 112 G HN 0.595 nan 8.290 nan 0.000 0.524 113 G N 0.521 109.321 108.800 -0.001 0.000 3.181 113 G HA2 0.059 4.019 3.960 0.000 0.000 0.219 113 G HA3 0.059 4.019 3.960 0.000 0.000 0.219 113 G C 0.815 175.717 174.900 0.003 0.000 1.182 113 G CA -0.029 45.072 45.100 0.001 0.000 0.791 113 G HN 0.359 nan 8.290 nan 0.000 0.537 114 N N -1.077 117.626 118.700 0.005 0.000 2.693 114 N HA -0.204 4.536 4.740 0.000 0.000 0.249 114 N C 1.125 176.639 175.510 0.007 0.000 1.119 114 N CA 1.279 54.331 53.050 0.005 0.000 0.717 114 N CB -1.666 36.822 38.487 0.002 0.000 1.071 114 N HN 0.582 nan 8.380 nan 0.000 0.555 115 T N -0.584 113.976 114.554 0.010 0.000 3.565 115 T HA 0.417 4.768 4.350 0.000 0.000 0.248 115 T C 0.755 175.463 174.700 0.014 0.000 1.033 115 T CA 0.478 62.585 62.100 0.013 0.000 0.952 115 T CB -0.130 nan 68.868 nan 0.000 1.072 115 T HN 0.377 nan 8.240 nan 0.000 0.609 116 V N 0.844 120.764 119.914 0.009 0.000 4.700 116 V HA -0.124 3.996 4.120 0.000 0.000 0.388 116 V C -0.413 175.683 176.094 0.004 0.000 0.654 116 V CA -0.077 62.226 62.300 0.005 0.000 1.587 116 V CB -1.368 30.461 31.823 0.010 0.000 1.932 116 V HN 0.780 nan 8.190 nan 0.000 0.480 117 R N 3.150 123.649 120.500 -0.001 0.000 2.402 117 R HA 0.349 4.690 4.340 0.000 0.000 0.290 117 R C -1.634 174.647 176.300 -0.031 0.000 1.321 117 R CA -1.835 54.264 56.100 -0.003 0.000 1.283 117 R CB 1.298 31.613 30.300 0.025 0.000 1.111 117 R HN 0.353 nan 8.270 nan 0.000 0.578 118 P HA -0.165 nan 4.420 nan 0.000 0.213 118 P C 1.171 178.402 177.300 -0.115 0.000 1.176 118 P CA 1.227 64.256 63.100 -0.118 0.000 0.919 118 P CB 0.224 31.797 31.700 -0.212 0.000 0.791 119 L N -1.891 119.257 121.223 -0.124 0.000 2.450 119 L HA -0.092 4.248 4.340 0.000 0.000 0.224 119 L C 1.079 177.919 176.870 -0.049 0.000 1.149 119 L CA 0.664 55.442 54.840 -0.104 0.000 0.816 119 L CB -0.730 41.264 42.059 -0.110 0.000 0.932 119 L HN 0.025 nan 8.230 nan 0.000 0.449 120 L N 0.424 121.635 121.223 -0.020 0.000 2.935 120 L HA 0.417 4.757 4.340 0.000 0.000 0.243 120 L C 0.731 177.607 176.870 0.010 0.000 1.313 120 L CA -0.661 54.194 54.840 0.024 0.000 0.969 120 L CB 0.202 42.308 42.059 0.079 0.000 1.320 120 L HN -0.004 nan 8.230 nan 0.000 0.511 121 A N 0.141 122.956 122.820 -0.009 0.000 2.520 121 A HA 0.342 4.663 4.320 0.000 0.000 0.235 121 A C 1.614 179.197 177.584 -0.001 0.000 1.065 121 A CA 0.674 52.704 52.037 -0.012 0.000 0.764 121 A CB 0.343 19.330 19.000 -0.022 0.000 1.002 121 A HN 0.651 nan 8.150 nan 0.000 0.502 122 G N 2.200 110.998 108.800 -0.003 0.000 2.649 122 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 122 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 122 G C -0.965 173.935 174.900 0.001 0.000 1.189 122 G CA 1.148 46.248 45.100 -0.001 0.000 0.777 122 G HN 0.780 nan 8.290 nan 0.000 0.602 123 P HA 0.149 nan 4.420 nan 0.000 0.263 123 P C -0.655 176.648 177.300 0.004 0.000 1.195 123 P CA 0.782 63.882 63.100 -0.001 0.000 0.762 123 P CB 0.233 31.931 31.700 -0.004 0.000 0.799 124 D N 1.752 122.156 120.400 0.005 0.000 2.810 124 D HA -0.235 4.405 4.640 0.000 0.000 0.224 124 D C 0.688 177.001 176.300 0.022 0.000 1.222 124 D CA 0.655 54.661 54.000 0.011 0.000 0.698 124 D CB -1.233 39.573 40.800 0.009 0.000 0.961 124 D HN 0.439 nan 8.370 nan 0.000 0.403 125 R N 0.778 121.293 120.500 0.025 0.000 2.096 125 R HA -0.035 4.305 4.340 0.000 0.000 0.235 125 R C 2.539 178.886 176.300 0.079 0.000 1.127 125 R CA 1.443 57.572 56.100 0.049 0.000 0.968 125 R CB -0.273 30.051 30.300 0.039 0.000 0.861 125 R HN 0.533 nan 8.270 nan 0.000 0.440 126 A N 1.507 124.353 122.820 0.044 0.000 1.883 126 A HA -0.251 4.069 4.320 0.000 0.000 0.217 126 A C 2.088 179.724 177.584 0.087 0.000 1.186 126 A CA 1.684 53.749 52.037 0.048 0.000 0.624 126 A CB -0.475 18.529 19.000 0.007 0.000 0.822 126 A HN 0.433 nan 8.150 nan 0.000 0.444 127 E N -0.078 120.156 120.200 0.058 0.000 2.077 127 E HA -0.219 4.131 4.350 0.000 0.000 0.193 127 E C 1.957 178.594 176.600 0.063 0.000 0.989 127 E CA 1.476 57.907 56.400 0.052 0.000 0.800 127 E CB -0.117 29.600 29.700 0.029 0.000 0.746 127 E HN 0.631 nan 8.360 nan 0.000 0.452 128 K N -0.512 119.926 120.400 0.063 0.000 2.097 128 K HA -0.187 4.134 4.320 0.000 0.000 0.206 128 K C 2.123 178.764 176.600 0.069 0.000 1.049 128 K CA 1.358 57.674 56.287 0.048 0.000 0.933 128 K CB -0.304 32.218 32.500 0.035 0.000 0.717 128 K HN 0.229 nan 8.250 nan 0.000 0.442 129 Y N 1.879 122.181 120.300 0.003 0.000 2.200 129 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 129 Y C 2.126 178.038 175.900 0.021 0.000 1.137 129 Y CA 1.358 59.466 58.100 0.013 0.000 1.163 129 Y CB 0.090 38.557 38.460 0.013 0.000 0.988 129 Y HN -0.093 nan 8.280 nan 0.000 0.518 130 R N -0.405 120.234 120.500 0.231 0.000 2.096 130 R HA -0.143 4.197 4.340 0.000 0.000 0.235 130 R C 2.455 178.789 176.300 0.056 0.000 1.127 130 R CA 1.095 57.285 56.100 0.151 0.000 0.968 130 R CB -0.524 29.842 30.300 0.111 0.000 0.861 130 R HN 0.404 nan 8.270 nan 0.000 0.440 131 A N 1.036 123.872 122.820 0.028 0.000 1.898 131 A HA -0.137 4.183 4.320 0.000 0.000 0.216 131 A C 2.046 179.605 177.584 -0.040 0.000 1.181 131 A CA 0.913 52.947 52.037 -0.005 0.000 0.620 131 A CB -0.398 18.597 19.000 -0.007 0.000 0.819 131 A HN 0.220 nan 8.150 nan 0.000 0.442 132 L N -0.643 120.532 121.223 -0.080 0.000 2.046 132 L HA -0.135 4.205 4.340 0.000 0.000 0.208 132 L C 2.501 179.298 176.870 -0.122 0.000 1.077 132 L CA 2.462 57.222 54.840 -0.133 0.000 0.747 132 L CB -0.436 41.485 42.059 -0.231 0.000 0.896 132 L HN 0.551 nan 8.230 nan 0.000 0.432 133 M N -1.233 118.303 119.600 -0.108 0.000 2.086 133 M HA -0.188 4.292 4.480 0.000 0.000 0.261 133 M C 2.150 178.452 176.300 0.003 0.000 1.067 133 M CA 2.034 57.324 55.300 -0.017 0.000 1.116 133 M CB -0.186 32.451 32.600 0.062 0.000 1.348 133 M HN 0.324 nan 8.290 nan 0.000 0.407 134 A N 0.232 123.051 122.820 -0.002 0.000 1.978 134 A HA -0.225 4.096 4.320 0.000 0.000 0.220 134 A C 2.161 179.722 177.584 -0.038 0.000 1.170 134 A CA 2.070 54.104 52.037 -0.005 0.000 0.636 134 A CB -0.690 18.309 19.000 -0.001 0.000 0.810 134 A HN 0.635 nan 8.150 nan 0.000 0.448 135 K N -1.392 118.970 120.400 -0.063 0.000 2.137 135 K HA -0.023 4.297 4.320 0.000 0.000 0.202 135 K C 2.093 178.596 176.600 -0.160 0.000 1.052 135 K CA 0.505 56.736 56.287 -0.093 0.000 0.961 135 K CB -0.009 32.440 32.500 -0.085 0.000 0.741 135 K HN 0.226 nan 8.250 nan 0.000 0.452 136 R N 0.060 120.435 120.500 -0.208 0.000 2.112 136 R HA 0.136 4.476 4.340 0.000 0.000 0.216 136 R C 2.235 178.180 176.300 -0.590 0.000 1.080 136 R CA 0.890 56.717 56.100 -0.455 0.000 0.996 136 R CB -0.540 29.496 30.300 -0.440 0.000 0.902 136 R HN 0.196 nan 8.270 nan 0.000 0.449 137 A N 2.484 125.187 122.820 -0.194 0.000 1.884 137 A HA -0.155 4.165 4.320 0.000 0.000 0.219 137 A C -0.473 177.042 177.584 -0.115 0.000 1.197 137 A CA 1.619 53.651 52.037 -0.007 0.000 0.637 137 A CB -1.595 17.487 19.000 0.137 0.000 0.827 137 A HN 0.186 nan 8.150 nan 0.000 0.450 138 P HA -0.127 nan 4.420 nan 0.000 0.218 138 P C 1.385 178.593 177.300 -0.153 0.000 1.148 138 P CA 0.904 63.948 63.100 -0.093 0.000 0.822 138 P CB -0.116 31.539 31.700 -0.074 0.000 0.784 139 L N -2.934 118.126 121.223 -0.271 0.000 2.072 139 L HA -0.152 4.188 4.340 0.000 0.000 0.205 139 L C 2.394 179.097 176.870 -0.277 0.000 1.079 139 L CA 1.378 56.049 54.840 -0.282 0.000 0.752 139 L CB -1.069 40.775 42.059 -0.359 0.000 0.906 139 L HN -0.020 nan 8.230 nan 0.000 0.436 140 Y N 0.376 120.473 120.300 -0.338 0.000 2.181 140 Y HA -0.161 4.389 4.550 0.001 0.000 0.288 140 Y C 2.771 178.338 175.900 -0.555 0.000 1.146 140 Y CA 0.802 58.536 58.100 -0.609 0.000 1.164 140 Y CB -0.700 36.974 38.460 -1.310 0.000 0.982 140 Y HN 0.042 nan 8.280 nan 0.000 0.515 141 R N -0.126 120.217 120.500 -0.262 0.000 2.096 141 R HA -0.172 4.169 4.340 0.000 0.000 0.235 141 R C 2.392 178.689 176.300 -0.005 0.000 1.127 141 R CA 1.385 57.467 56.100 -0.031 0.000 0.968 141 R CB -0.331 30.004 30.300 0.059 0.000 0.861 141 R HN 0.307 nan 8.270 nan 0.000 0.440 142 R N 1.077 121.553 120.500 -0.040 0.000 2.092 142 R HA -0.100 4.240 4.340 0.000 0.000 0.231 142 R C 2.089 178.390 176.300 0.001 0.000 1.119 142 R CA 1.702 57.791 56.100 -0.018 0.000 0.970 142 R CB 0.040 30.317 30.300 -0.038 0.000 0.864 142 R HN 0.248 nan 8.270 nan 0.000 0.440 143 V N -2.221 117.692 119.914 -0.002 0.000 3.506 143 V HA 0.381 4.501 4.120 0.000 0.000 0.263 143 V C 0.829 176.954 176.094 0.052 0.000 1.203 143 V CA 0.276 62.592 62.300 0.027 0.000 1.133 143 V CB -0.237 31.605 31.823 0.033 0.000 0.802 143 V HN 0.224 nan 8.190 nan 0.000 0.459 144 A N 1.613 124.468 122.820 0.058 0.000 2.425 144 A HA 0.503 4.823 4.320 0.000 0.000 0.249 144 A C 1.285 178.929 177.584 0.099 0.000 1.084 144 A CA 0.599 52.699 52.037 0.105 0.000 0.781 144 A CB 0.386 19.496 19.000 0.184 0.000 1.019 144 A HN 0.733 nan 8.150 nan 0.000 0.490 145 T N -0.358 114.255 114.554 0.099 0.000 2.990 145 T HA 0.377 4.727 4.350 0.000 0.000 0.250 145 T C 0.377 175.129 174.700 0.086 0.000 1.041 145 T CA 0.382 62.530 62.100 0.081 0.000 1.010 145 T CB -0.054 68.855 68.868 0.069 0.000 1.003 145 T HN 0.615 nan 8.240 nan 0.000 0.499 146 M N 1.413 121.078 119.600 0.108 0.000 2.324 146 M HA 0.514 4.994 4.480 0.000 0.000 0.288 146 M C -1.879 174.501 176.300 0.134 0.000 1.097 146 M CA -0.642 54.724 55.300 0.110 0.000 0.928 146 M CB 2.420 35.080 32.600 0.100 0.000 1.648 146 M HN -0.047 nan 8.290 nan 0.000 0.460 147 R N 3.134 123.702 120.500 0.113 0.000 2.494 147 R HA 0.750 5.090 4.340 0.000 0.000 0.305 147 R C -1.494 174.796 176.300 -0.016 0.000 0.959 147 R CA -0.824 55.310 56.100 0.057 0.000 0.864 147 R CB 2.359 32.696 30.300 0.062 0.000 1.159 147 R HN 0.492 nan 8.270 nan 0.000 0.446 148 V N 2.409 122.250 119.914 -0.122 0.000 2.443 148 V HA 0.102 4.222 4.120 0.000 0.000 0.293 148 V C -0.503 175.437 176.094 -0.255 0.000 1.021 148 V CA -0.913 61.265 62.300 -0.204 0.000 0.848 148 V CB 1.780 33.504 31.823 -0.164 0.000 0.998 148 V HN 0.646 nan 8.190 nan 0.000 0.424 149 D N 3.489 123.739 120.400 -0.249 0.000 2.343 149 D HA 0.145 4.785 4.640 0.000 0.000 0.255 149 D C 1.143 177.333 176.300 -0.183 0.000 1.187 149 D CA 0.277 54.157 54.000 -0.200 0.000 0.875 149 D CB 1.839 42.550 40.800 -0.149 0.000 1.136 149 D HN 0.753 nan 8.370 nan 0.000 0.469 150 T N 0.503 114.968 114.554 -0.149 0.000 3.092 150 T HA 0.078 4.428 4.350 0.000 0.000 0.258 150 T C 1.225 175.878 174.700 -0.080 0.000 1.031 150 T CA -0.344 61.689 62.100 -0.111 0.000 0.925 150 T CB -0.009 68.804 68.868 -0.092 0.000 1.036 150 T HN 0.180 nan 8.240 nan 0.000 0.544 151 N N 2.614 121.268 118.700 -0.077 0.000 2.043 151 N HA -0.054 4.687 4.740 0.000 0.000 0.193 151 N C 1.657 177.138 175.510 -0.048 0.000 1.037 151 N CA 1.272 54.289 53.050 -0.056 0.000 0.851 151 N CB -0.077 38.380 38.487 -0.051 0.000 1.027 151 N HN 0.535 nan 8.380 nan 0.000 0.422 152 R N 0.035 120.505 120.500 -0.050 0.000 2.437 152 R HA 0.240 4.580 4.340 0.000 0.000 0.257 152 R C 0.054 176.330 176.300 -0.039 0.000 0.927 152 R CA -0.176 55.900 56.100 -0.039 0.000 1.078 152 R CB 0.850 31.129 30.300 -0.034 0.000 1.161 152 R HN 0.045 nan 8.270 nan 0.000 0.529 153 R N 2.178 122.648 120.500 -0.050 0.000 2.297 153 R HA 0.118 4.458 4.340 0.000 0.000 0.308 153 R C -0.276 176.004 176.300 -0.034 0.000 1.029 153 R CA -0.600 55.473 56.100 -0.045 0.000 0.929 153 R CB 0.918 31.177 30.300 -0.069 0.000 1.046 153 R HN 0.148 nan 8.270 nan 0.000 0.461 154 N N 2.951 121.638 118.700 -0.022 0.000 2.424 154 N HA 0.109 4.849 4.740 0.000 0.000 0.257 154 N C -2.156 173.346 175.510 -0.013 0.000 1.250 154 N CA -1.279 51.762 53.050 -0.016 0.000 0.946 154 N CB 0.277 38.759 38.487 -0.009 0.000 1.175 154 N HN 0.112 nan 8.380 nan 0.000 0.477 155 P HA -0.137 nan 4.420 nan 0.000 0.216 155 P C 1.353 178.655 177.300 0.003 0.000 1.157 155 P CA 2.060 65.157 63.100 -0.004 0.000 0.880 155 P CB -0.198 31.501 31.700 -0.002 0.000 0.791 156 G N -0.349 108.454 108.800 0.005 0.000 2.422 156 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 156 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 156 G C 1.634 176.545 174.900 0.018 0.000 1.146 156 G CA 0.910 46.017 45.100 0.011 0.000 0.769 156 G HN 0.355 nan 8.290 nan 0.000 0.547 157 A N 0.110 122.939 122.820 0.014 0.000 1.898 157 A HA 0.137 4.457 4.320 0.000 0.000 0.216 157 A C 2.590 180.199 177.584 0.042 0.000 1.181 157 A CA 1.652 53.704 52.037 0.025 0.000 0.620 157 A CB -0.518 18.488 19.000 0.010 0.000 0.819 157 A HN 0.234 nan 8.150 nan 0.000 0.442 158 V N -0.359 119.564 119.914 0.015 0.000 2.295 158 V HA -0.231 3.889 4.120 0.000 0.000 0.246 158 V C 2.574 178.706 176.094 0.064 0.000 1.049 158 V CA 1.989 64.296 62.300 0.012 0.000 1.024 158 V CB -0.821 30.989 31.823 -0.022 0.000 0.648 158 V HN 0.363 nan 8.190 nan 0.000 0.447 159 V N -0.135 119.805 119.914 0.044 0.000 2.287 159 V HA -0.283 3.838 4.120 0.000 0.000 0.248 159 V C 2.607 178.735 176.094 0.056 0.000 1.053 159 V CA 2.198 64.525 62.300 0.045 0.000 1.027 159 V CB -0.770 31.071 31.823 0.029 0.000 0.646 159 V HN 0.465 nan 8.190 nan 0.000 0.447 160 R N -0.982 119.551 120.500 0.055 0.000 2.096 160 R HA -0.201 4.139 4.340 0.000 0.000 0.235 160 R C 2.299 178.634 176.300 0.058 0.000 1.127 160 R CA 1.836 57.963 56.100 0.046 0.000 0.968 160 R CB -0.521 29.802 30.300 0.038 0.000 0.861 160 R HN 0.694 nan 8.270 nan 0.000 0.440 161 H N 0.801 119.870 119.070 -0.002 0.000 2.319 161 H HA -0.078 4.478 4.556 0.000 0.000 0.299 161 H C 1.907 177.235 175.328 0.001 0.000 1.092 161 H CA 2.044 58.091 56.048 -0.003 0.000 1.302 161 H CB -0.039 29.719 29.762 -0.007 0.000 1.373 161 H HN 0.077 nan 8.280 nan 0.000 0.497 162 I N -0.070 120.580 120.570 0.133 0.000 2.163 162 I HA -0.260 3.910 4.170 0.000 0.000 0.240 162 I C 2.329 178.450 176.117 0.007 0.000 1.081 162 I CA 1.055 62.399 61.300 0.073 0.000 1.353 162 I CB -0.350 37.703 38.000 0.088 0.000 1.054 162 I HN 0.282 nan 8.210 nan 0.000 0.407 163 L N 0.218 121.448 121.223 0.012 0.000 2.043 163 L HA -0.260 4.080 4.340 0.000 0.000 0.212 163 L C 2.582 179.438 176.870 -0.023 0.000 1.075 163 L CA 1.416 56.255 54.840 -0.001 0.000 0.752 163 L CB -0.558 41.505 42.059 0.006 0.000 0.891 163 L HN 0.226 nan 8.230 nan 0.000 0.432 164 S N -0.911 114.760 115.700 -0.049 0.000 2.481 164 S HA -0.057 4.413 4.470 0.000 0.000 0.231 164 S C 1.818 176.368 174.600 -0.084 0.000 0.996 164 S CA 0.832 58.991 58.200 -0.069 0.000 0.942 164 S CB -0.079 63.066 63.200 -0.092 0.000 0.768 164 S HN 0.396 nan 8.310 nan 0.000 0.520 165 R N -0.092 120.350 120.500 -0.095 0.000 2.334 165 R HA 0.325 4.665 4.340 0.000 0.000 0.212 165 R C 0.294 176.574 176.300 -0.033 0.000 0.897 165 R CA -0.064 55.988 56.100 -0.080 0.000 1.056 165 R CB 0.131 30.362 30.300 -0.114 0.000 1.046 165 R HN 0.286 nan 8.270 nan 0.000 0.513 166 L N 0.000 121.211 121.223 -0.020 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 166 L CB 0.000 42.061 42.059 0.004 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502