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 3ne9_1_A DATA FIRST_RESID 5 DATA SEQUENCE REAXTVGVDL VHIPGFAEQL SRPGSTFEQV FSPLERRHAQ TRRXXXXXXX DATA SEQUENCE XXXXAGSRTE HLAGRWAAKE AFIKAWSQAI YGKPPVIEPD LVNFAEIEVL DATA SEQUENCE PDRWGRVALQ LKGEVAAKLQ ESIGDVELAL SISHDGDYAT ALCLLRYQR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.242 176.300 -0.096 0.000 0.893 5 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 5 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 6 E N 1.849 121.988 120.200 -0.101 0.000 2.257 6 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 6 E C -0.310 176.161 176.600 -0.215 0.000 1.049 6 E CA -0.123 56.191 56.400 -0.144 0.000 0.876 6 E CB 1.098 30.743 29.700 -0.091 0.000 1.035 6 E HN 0.570 nan 8.360 nan 0.000 0.419 10 V N -0.363 119.586 119.914 0.058 0.000 2.876 10 V HA 0.925 5.045 4.120 -0.000 0.000 0.312 10 V C -0.118 175.993 176.094 0.028 0.000 1.085 10 V CA 0.193 62.518 62.300 0.042 0.000 0.945 10 V CB 1.927 33.768 31.823 0.030 0.000 1.017 10 V HN 1.653 nan 8.190 nan 0.000 0.428 11 G N 3.978 112.792 108.800 0.025 0.000 2.683 11 G HA2 0.631 4.591 3.960 -0.000 0.000 0.299 11 G HA3 0.631 4.591 3.960 -0.000 0.000 0.299 11 G C -1.179 173.727 174.900 0.010 0.000 1.432 11 G CA -0.158 44.948 45.100 0.011 0.000 0.978 11 G HN 1.276 nan 8.290 nan 0.000 0.513 12 V N -0.273 119.640 119.914 -0.002 0.000 2.769 12 V HA 0.898 5.018 4.120 -0.000 0.000 0.312 12 V C -1.198 174.883 176.094 -0.022 0.000 1.061 12 V CA -1.142 61.154 62.300 -0.006 0.000 0.931 12 V CB 2.138 33.959 31.823 -0.003 0.000 1.010 12 V HN 0.578 nan 8.190 nan 0.000 0.433 13 D N 2.091 122.474 120.400 -0.029 0.000 2.732 13 D HA 0.722 5.362 4.640 -0.000 0.000 0.229 13 D C -1.730 174.560 176.300 -0.018 0.000 1.152 13 D CA -0.342 53.629 54.000 -0.048 0.000 0.854 13 D CB 2.167 42.894 40.800 -0.121 0.000 1.590 13 D HN 0.670 nan 8.370 nan 0.000 0.468 14 L N 3.032 124.260 121.223 0.009 0.000 2.385 14 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 14 L C -1.386 175.556 176.870 0.120 0.000 0.990 14 L CA -0.895 53.989 54.840 0.073 0.000 0.821 14 L CB 1.879 43.986 42.059 0.080 0.000 1.279 14 L HN 0.327 nan 8.230 nan 0.000 0.412 15 V N 3.972 123.980 119.914 0.157 0.000 2.407 15 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 15 V C -0.080 176.135 176.094 0.201 0.000 1.018 15 V CA -0.761 61.632 62.300 0.155 0.000 0.842 15 V CB 1.424 33.262 31.823 0.025 0.000 0.996 15 V HN 0.708 nan 8.190 nan 0.000 0.426 16 H N 4.992 124.100 119.070 0.062 0.000 3.017 16 H HA 0.242 4.798 4.556 -0.000 0.000 0.276 16 H C 0.761 176.002 175.328 -0.146 0.000 1.062 16 H CA -0.173 55.726 56.048 -0.248 0.000 1.486 16 H CB 0.915 30.588 29.762 -0.147 0.000 1.507 16 H HN 0.674 nan 8.280 nan 0.000 0.508 17 I N 6.872 127.218 120.570 -0.375 0.000 2.202 17 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 17 I C -0.738 175.206 176.117 -0.288 0.000 1.091 17 I CA 0.236 61.394 61.300 -0.237 0.000 1.368 17 I CB -1.282 36.602 38.000 -0.193 0.000 1.058 17 I HN 0.551 nan 8.210 nan 0.000 0.410 18 P HA -0.152 nan 4.420 nan 0.000 0.216 18 P C 1.577 178.713 177.300 -0.272 0.000 1.150 18 P CA 1.734 64.594 63.100 -0.401 0.000 0.843 18 P CB -0.224 31.204 31.700 -0.453 0.000 0.787 19 G N -1.511 107.109 108.800 -0.300 0.000 2.421 19 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 19 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 19 G C 1.361 176.291 174.900 0.049 0.000 1.143 19 G CA 0.014 45.112 45.100 -0.003 0.000 0.784 19 G HN 0.229 nan 8.290 nan 0.000 0.541 20 F N 2.230 122.108 119.950 -0.119 0.000 2.171 20 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 20 F C 2.698 178.351 175.800 -0.245 0.000 1.090 20 F CA 1.372 59.261 58.000 -0.185 0.000 1.293 20 F CB 0.114 39.014 39.000 -0.167 0.000 1.013 20 F HN 0.212 nan 8.300 nan 0.000 0.486 21 A N 0.509 123.194 122.820 -0.225 0.000 1.930 21 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 21 A C 1.955 179.392 177.584 -0.245 0.000 1.175 21 A CA 1.599 53.466 52.037 -0.284 0.000 0.627 21 A CB -0.880 18.032 19.000 -0.148 0.000 0.815 21 A HN 0.591 nan 8.150 nan 0.000 0.443 22 E N 0.392 120.495 120.200 -0.162 0.000 2.077 22 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 22 E C 1.879 178.403 176.600 -0.127 0.000 0.989 22 E CA 1.957 58.290 56.400 -0.112 0.000 0.800 22 E CB -0.606 29.061 29.700 -0.055 0.000 0.746 22 E HN 0.690 nan 8.360 nan 0.000 0.452 23 Q N -0.580 119.124 119.800 -0.161 0.000 2.119 23 Q HA -0.058 4.281 4.340 -0.000 0.000 0.201 23 Q C 2.096 178.001 176.000 -0.159 0.000 0.972 23 Q CA 1.201 56.943 55.803 -0.101 0.000 0.847 23 Q CB -0.101 28.626 28.738 -0.019 0.000 0.903 23 Q HN 0.285 nan 8.270 nan 0.000 0.433 24 L N 0.354 121.327 121.223 -0.417 0.000 2.093 24 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 24 L C 2.330 179.085 176.870 -0.191 0.000 1.085 24 L CA 1.846 56.450 54.840 -0.393 0.000 0.755 24 L CB -0.435 41.255 42.059 -0.616 0.000 0.904 24 L HN 0.195 nan 8.230 nan 0.000 0.435 25 S N -0.389 115.208 115.700 -0.172 0.000 2.489 25 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 25 S C 0.978 175.538 174.600 -0.067 0.000 0.995 25 S CA -0.435 57.701 58.200 -0.107 0.000 0.934 25 S CB -0.627 62.514 63.200 -0.099 0.000 0.771 25 S HN 0.508 nan 8.310 nan 0.000 0.522 26 R N 1.678 122.143 120.500 -0.058 0.000 2.590 26 R HA 0.341 4.681 4.340 -0.000 0.000 0.274 26 R C -2.913 173.373 176.300 -0.024 0.000 1.061 26 R CA -1.600 54.479 56.100 -0.034 0.000 1.081 26 R CB -1.138 29.148 30.300 -0.023 0.000 0.984 26 R HN 0.069 nan 8.270 nan 0.000 0.448 27 P HA 0.008 nan 4.420 nan 0.000 0.258 27 P C 0.378 177.670 177.300 -0.014 0.000 1.187 27 P CA 1.070 64.160 63.100 -0.016 0.000 0.767 27 P CB 0.473 32.165 31.700 -0.014 0.000 0.770 28 G N 2.351 111.144 108.800 -0.013 0.000 2.225 28 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.264 28 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.264 28 G C 0.283 175.173 174.900 -0.017 0.000 1.060 28 G CA 0.104 45.197 45.100 -0.013 0.000 0.833 28 G HN 0.795 nan 8.290 nan 0.000 0.498 29 S N -1.256 114.438 115.700 -0.010 0.000 2.579 29 S HA 0.483 4.953 4.470 -0.000 0.000 0.275 29 S C 1.466 176.042 174.600 -0.041 0.000 1.345 29 S CA 0.930 59.123 58.200 -0.011 0.000 1.031 29 S CB 1.733 64.952 63.200 0.032 0.000 0.892 29 S HN 0.947 nan 8.310 nan 0.000 0.529 30 T N 1.422 115.902 114.554 -0.124 0.000 2.977 30 T HA -0.028 4.322 4.350 -0.000 0.000 0.271 30 T C 0.839 175.326 174.700 -0.356 0.000 1.105 30 T CA 1.047 63.000 62.100 -0.246 0.000 1.116 30 T CB -0.823 67.859 68.868 -0.310 0.000 0.878 30 T HN 0.603 nan 8.240 nan 0.000 0.509 31 F N 1.394 121.221 119.950 -0.205 0.000 2.699 31 F HA 0.174 4.701 4.527 -0.000 0.000 0.298 31 F C 2.153 177.920 175.800 -0.055 0.000 1.154 31 F CA 0.420 58.289 58.000 -0.218 0.000 1.457 31 F CB -0.271 38.591 39.000 -0.230 0.000 1.106 31 F HN 0.314 nan 8.300 nan 0.000 0.585 32 E N -0.360 119.892 120.200 0.086 0.000 2.150 32 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 32 E C 1.579 178.223 176.600 0.074 0.000 0.985 32 E CA 1.020 57.474 56.400 0.089 0.000 0.814 32 E CB -0.072 29.654 29.700 0.044 0.000 0.752 32 E HN 0.389 nan 8.360 nan 0.000 0.466 33 Q N -0.801 119.003 119.800 0.006 0.000 2.282 33 Q HA 0.080 4.420 4.340 -0.000 0.000 0.206 33 Q C 1.469 177.459 176.000 -0.017 0.000 0.878 33 Q CA -0.025 55.782 55.803 0.007 0.000 0.944 33 Q CB 0.944 29.679 28.738 -0.005 0.000 1.100 33 Q HN 0.063 nan 8.270 nan 0.000 0.509 34 V N -0.274 119.551 119.914 -0.148 0.000 2.488 34 V HA -0.028 4.092 4.120 -0.000 0.000 0.246 34 V C 0.201 176.108 176.094 -0.312 0.000 1.046 34 V CA 1.194 63.296 62.300 -0.330 0.000 1.053 34 V CB -0.055 31.297 31.823 -0.786 0.000 0.679 34 V HN 0.179 nan 8.190 nan 0.000 0.458 35 F N 0.435 120.507 119.950 0.204 0.000 2.443 35 F HA 0.517 5.044 4.527 -0.000 0.000 0.335 35 F C 0.778 176.664 175.800 0.144 0.000 1.104 35 F CA -0.895 57.220 58.000 0.193 0.000 1.013 35 F CB 1.156 40.269 39.000 0.187 0.000 1.136 35 F HN -0.067 nan 8.300 nan 0.000 0.470 36 S N 2.450 118.343 115.700 0.322 0.000 2.614 36 S HA 0.331 4.801 4.470 -0.000 0.000 0.265 36 S C -2.051 172.659 174.600 0.183 0.000 1.303 36 S CA -1.039 57.282 58.200 0.200 0.000 1.000 36 S CB 1.407 64.701 63.200 0.157 0.000 0.935 36 S HN 0.373 nan 8.310 nan 0.000 0.551 37 P HA -0.074 nan 4.420 nan 0.000 0.215 37 P C 1.709 179.070 177.300 0.102 0.000 1.153 37 P CA 0.639 63.801 63.100 0.104 0.000 0.853 37 P CB -0.043 31.701 31.700 0.074 0.000 0.788 38 L N 0.099 121.382 121.223 0.100 0.000 2.013 38 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 38 L C 2.211 179.168 176.870 0.145 0.000 1.073 38 L CA 1.916 56.817 54.840 0.102 0.000 0.753 38 L CB -0.694 41.413 42.059 0.081 0.000 0.890 38 L HN -0.047 nan 8.230 nan 0.000 0.432 39 E N -0.710 119.598 120.200 0.180 0.000 2.118 39 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 39 E C 2.298 179.007 176.600 0.181 0.000 0.992 39 E CA 1.200 57.736 56.400 0.227 0.000 0.804 39 E CB -0.106 29.786 29.700 0.320 0.000 0.741 39 E HN 0.478 nan 8.360 nan 0.000 0.458 40 R N 0.591 121.179 120.500 0.148 0.000 2.073 40 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 40 R C 2.475 178.800 176.300 0.041 0.000 1.120 40 R CA 1.439 57.587 56.100 0.080 0.000 0.967 40 R CB -0.030 30.329 30.300 0.097 0.000 0.862 40 R HN 0.156 nan 8.270 nan 0.000 0.436 41 R N -1.315 119.221 120.500 0.059 0.000 2.115 41 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 41 R C 1.882 178.188 176.300 0.009 0.000 1.100 41 R CA 1.611 57.726 56.100 0.025 0.000 0.980 41 R CB -0.615 29.702 30.300 0.029 0.000 0.875 41 R HN 0.307 nan 8.270 nan 0.000 0.445 42 H N 1.408 120.470 119.070 -0.014 0.000 2.389 42 H HA 0.125 4.681 4.556 -0.000 0.000 0.299 42 H C 2.117 177.351 175.328 -0.157 0.000 1.081 42 H CA 1.569 57.592 56.048 -0.043 0.000 1.345 42 H CB -0.046 29.734 29.762 0.030 0.000 1.393 42 H HN 0.323 nan 8.280 nan 0.000 0.520 43 A N 0.340 123.083 122.820 -0.128 0.000 1.908 43 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 43 A C 2.139 179.542 177.584 -0.301 0.000 1.181 43 A CA 1.709 53.559 52.037 -0.312 0.000 0.627 43 A CB -0.375 18.573 19.000 -0.087 0.000 0.818 43 A HN 0.500 nan 8.150 nan 0.000 0.445 44 Q N -0.022 119.665 119.800 -0.187 0.000 2.515 44 Q HA -0.049 4.291 4.340 -0.000 0.000 0.212 44 Q C 0.804 176.697 176.000 -0.178 0.000 0.970 44 Q CA 1.207 56.919 55.803 -0.152 0.000 0.941 44 Q CB -0.503 28.181 28.738 -0.090 0.000 0.998 44 Q HN 0.785 nan 8.270 nan 0.000 0.518 45 T N -2.793 111.604 114.554 -0.262 0.000 3.607 45 T HA 0.436 4.786 4.350 -0.000 0.000 0.225 45 T C 0.809 175.342 174.700 -0.278 0.000 0.904 45 T CA -0.279 61.664 62.100 -0.261 0.000 0.962 45 T CB 0.213 68.912 68.868 -0.282 0.000 1.221 45 T HN 0.070 nan 8.240 nan 0.000 0.641 46 R N -0.180 120.187 120.500 -0.221 0.000 2.834 46 R HA 0.277 4.617 4.340 -0.000 0.000 0.129 46 R C -0.609 175.621 176.300 -0.118 0.000 0.870 46 R CA -0.254 55.743 56.100 -0.172 0.000 1.989 46 R CB 0.499 30.672 30.300 -0.211 0.000 1.647 46 R HN 0.245 nan 8.270 nan 0.000 0.512 60 G N 0.020 108.786 108.800 -0.056 0.000 2.829 60 G HA2 0.475 4.435 3.960 -0.000 0.000 0.173 60 G HA3 0.475 4.435 3.960 -0.000 0.000 0.173 60 G C 1.194 176.059 174.900 -0.058 0.000 1.476 60 G CA 0.800 45.870 45.100 -0.050 0.000 1.072 60 G HN 0.954 nan 8.290 nan 0.000 0.577 61 S N -0.990 114.679 115.700 -0.052 0.000 2.452 61 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 61 S C 2.347 176.915 174.600 -0.052 0.000 1.057 61 S CA 1.157 59.327 58.200 -0.050 0.000 0.949 61 S CB -0.285 62.893 63.200 -0.036 0.000 0.836 61 S HN 0.564 nan 8.310 nan 0.000 0.518 62 R N 0.378 120.842 120.500 -0.061 0.000 2.148 62 R HA 0.080 4.420 4.340 -0.000 0.000 0.223 62 R C 1.901 178.187 176.300 -0.024 0.000 1.088 62 R CA 1.967 58.028 56.100 -0.065 0.000 0.985 62 R CB -1.112 29.126 30.300 -0.104 0.000 0.880 62 R HN 0.243 nan 8.270 nan 0.000 0.451 63 T N 0.893 115.429 114.554 -0.030 0.000 2.701 63 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 63 T C 1.364 176.085 174.700 0.035 0.000 1.040 63 T CA 1.643 63.757 62.100 0.025 0.000 1.147 63 T CB -0.159 68.701 68.868 -0.013 0.000 0.865 63 T HN 0.407 nan 8.240 nan 0.000 0.426 64 E N 0.030 120.178 120.200 -0.087 0.000 2.049 64 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 64 E C 2.021 178.458 176.600 -0.272 0.000 1.007 64 E CA 1.699 57.933 56.400 -0.277 0.000 0.809 64 E CB -0.210 29.209 29.700 -0.469 0.000 0.749 64 E HN 0.618 nan 8.360 nan 0.000 0.450 65 H N -0.229 118.705 119.070 -0.225 0.000 2.353 65 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 65 H C 1.815 177.090 175.328 -0.088 0.000 1.103 65 H CA 1.463 57.453 56.048 -0.096 0.000 1.293 65 H CB 0.022 29.751 29.762 -0.055 0.000 1.372 65 H HN 0.067 nan 8.280 nan 0.000 0.501 66 L N 0.371 121.570 121.223 -0.040 0.000 2.156 66 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 66 L C 2.670 179.451 176.870 -0.148 0.000 1.095 66 L CA 1.558 56.297 54.840 -0.168 0.000 0.770 66 L CB -1.582 40.372 42.059 -0.175 0.000 0.914 66 L HN 0.517 nan 8.230 nan 0.000 0.439 67 A N -0.406 122.199 122.820 -0.358 0.000 1.908 67 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 67 A C 2.403 179.790 177.584 -0.328 0.000 1.181 67 A CA 1.819 53.350 52.037 -0.843 0.000 0.627 67 A CB -1.218 17.393 19.000 -0.648 0.000 0.818 67 A HN 0.433 nan 8.150 nan 0.000 0.445 68 G N -1.084 107.612 108.800 -0.173 0.000 2.408 68 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 68 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 68 G C 1.655 176.544 174.900 -0.020 0.000 1.150 68 G CA 0.984 46.049 45.100 -0.059 0.000 0.776 68 G HN 0.438 nan 8.290 nan 0.000 0.542 69 R N -0.462 120.029 120.500 -0.015 0.000 2.096 69 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 69 R C 2.065 178.584 176.300 0.365 0.000 1.127 69 R CA 0.781 56.985 56.100 0.174 0.000 0.968 69 R CB -0.789 29.655 30.300 0.240 0.000 0.861 69 R HN 0.685 nan 8.270 nan 0.000 0.440 70 W N 0.492 121.893 121.300 0.169 0.000 2.358 70 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 70 W C 1.657 178.192 176.519 0.027 0.000 1.208 70 W CA 1.145 58.555 57.345 0.109 0.000 1.274 70 W CB -0.038 29.447 29.460 0.042 0.000 1.138 70 W HN 0.203 nan 8.180 nan 0.000 0.515 71 A N 1.041 123.809 122.820 -0.086 0.000 1.877 71 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 71 A C 2.092 179.602 177.584 -0.124 0.000 1.186 71 A CA 2.475 54.404 52.037 -0.180 0.000 0.620 71 A CB -1.399 17.556 19.000 -0.075 0.000 0.822 71 A HN 0.342 nan 8.150 nan 0.000 0.443 72 A N -0.062 122.747 122.820 -0.019 0.000 1.892 72 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 72 A C 2.119 179.747 177.584 0.073 0.000 1.188 72 A CA 2.140 54.199 52.037 0.037 0.000 0.631 72 A CB -0.511 18.528 19.000 0.065 0.000 0.822 72 A HN 0.551 nan 8.150 nan 0.000 0.447 73 K N -0.484 119.963 120.400 0.079 0.000 2.057 73 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 73 K C 2.089 178.765 176.600 0.126 0.000 1.049 73 K CA 1.363 57.766 56.287 0.194 0.000 0.931 73 K CB -0.128 32.539 32.500 0.277 0.000 0.714 73 K HN 0.482 nan 8.250 nan 0.000 0.440 74 E N 0.535 120.566 120.200 -0.283 0.000 2.051 74 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 74 E C 2.125 178.661 176.600 -0.107 0.000 0.991 74 E CA 1.292 57.486 56.400 -0.343 0.000 0.799 74 E CB -0.167 29.113 29.700 -0.700 0.000 0.748 74 E HN 0.330 nan 8.360 nan 0.000 0.449 75 A N 0.912 123.691 122.820 -0.067 0.000 1.972 75 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 75 A C 2.005 179.630 177.584 0.068 0.000 1.169 75 A CA 1.266 53.303 52.037 -0.001 0.000 0.635 75 A CB -0.777 18.231 19.000 0.012 0.000 0.810 75 A HN 0.350 nan 8.150 nan 0.000 0.446 76 F N 0.452 120.421 119.950 0.033 0.000 2.146 76 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 76 F C 1.871 177.759 175.800 0.147 0.000 1.096 76 F CA 1.366 59.414 58.000 0.079 0.000 1.275 76 F CB -0.033 39.017 39.000 0.084 0.000 1.008 76 F HN 0.115 nan 8.300 nan 0.000 0.480 77 I N 1.116 121.574 120.570 -0.185 0.000 2.286 77 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 77 I C 2.227 178.221 176.117 -0.205 0.000 1.115 77 I CA 1.455 62.629 61.300 -0.211 0.000 1.392 77 I CB -1.223 36.816 38.000 0.065 0.000 1.065 77 I HN 0.264 nan 8.210 nan 0.000 0.418 78 K N 0.707 121.033 120.400 -0.123 0.000 2.097 78 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 78 K C 2.186 178.738 176.600 -0.081 0.000 1.049 78 K CA 1.508 57.743 56.287 -0.085 0.000 0.933 78 K CB -0.112 32.359 32.500 -0.049 0.000 0.717 78 K HN 0.280 nan 8.250 nan 0.000 0.442 79 A N 0.785 123.545 122.820 -0.100 0.000 1.930 79 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 79 A C 1.847 179.394 177.584 -0.061 0.000 1.175 79 A CA 1.057 53.058 52.037 -0.059 0.000 0.627 79 A CB -0.661 18.324 19.000 -0.026 0.000 0.815 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 W N 1.551 122.592 121.300 -0.431 0.000 2.409 80 W HA -0.063 4.597 4.660 -0.000 0.000 0.299 80 W C 2.230 178.586 176.519 -0.271 0.000 1.203 80 W CA 1.316 58.407 57.345 -0.422 0.000 1.298 80 W CB -0.870 28.222 29.460 -0.613 0.000 1.127 80 W HN 0.320 nan 8.180 nan 0.000 0.528 81 S N 0.573 116.160 115.700 -0.188 0.000 2.356 81 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 81 S C 1.633 176.181 174.600 -0.087 0.000 1.032 81 S CA 1.573 59.621 58.200 -0.252 0.000 1.005 81 S CB -0.642 62.426 63.200 -0.220 0.000 0.867 81 S HN 0.157 nan 8.310 nan 0.000 0.449 82 Q N 1.402 121.193 119.800 -0.014 0.000 2.197 82 Q HA 0.035 4.375 4.340 -0.000 0.000 0.207 82 Q C 2.112 178.173 176.000 0.101 0.000 0.984 82 Q CA 1.499 57.349 55.803 0.079 0.000 0.869 82 Q CB -0.830 27.940 28.738 0.052 0.000 0.906 82 Q HN 0.584 nan 8.270 nan 0.000 0.426 83 A N -1.049 121.793 122.820 0.037 0.000 2.121 83 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 83 A C 1.466 179.090 177.584 0.066 0.000 1.154 83 A CA 0.770 52.808 52.037 0.001 0.000 0.679 83 A CB -0.057 18.694 19.000 -0.414 0.000 0.795 83 A HN 0.308 nan 8.150 nan 0.000 0.458 84 I N -1.458 119.141 120.570 0.047 0.000 3.877 84 I HA 0.188 4.358 4.170 -0.000 0.000 0.332 84 I C -0.025 176.118 176.117 0.042 0.000 1.525 84 I CA -0.770 60.547 61.300 0.028 0.000 1.146 84 I CB -0.269 37.694 38.000 -0.062 0.000 1.137 84 I HN 0.353 nan 8.210 nan 0.000 0.424 85 Y N 1.852 122.142 120.300 -0.016 0.000 2.865 85 Y HA 0.197 4.747 4.550 -0.000 0.000 0.338 85 Y C 1.591 177.483 175.900 -0.012 0.000 1.269 85 Y CA 1.131 59.221 58.100 -0.016 0.000 1.585 85 Y CB 0.081 38.544 38.460 0.004 0.000 1.224 85 Y HN 0.435 nan 8.280 nan 0.000 0.554 86 G N 3.898 112.438 108.800 -0.433 0.000 2.179 86 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 86 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 86 G C 0.111 174.930 174.900 -0.135 0.000 0.977 86 G CA 0.200 45.117 45.100 -0.305 0.000 0.641 86 G HN 0.570 nan 8.290 nan 0.000 0.533 87 K N 1.244 121.583 120.400 -0.101 0.000 2.138 87 K HA 0.517 4.837 4.320 -0.000 0.000 0.263 87 K C -2.176 174.360 176.600 -0.106 0.000 0.965 87 K CA -1.823 54.421 56.287 -0.072 0.000 0.868 87 K CB 1.689 34.169 32.500 -0.034 0.000 1.083 87 K HN 0.034 nan 8.250 nan 0.000 0.443 88 P HA 0.099 nan 4.420 nan 0.000 0.268 88 P C -2.585 174.631 177.300 -0.141 0.000 1.208 88 P CA -1.103 61.931 63.100 -0.110 0.000 0.777 88 P CB -0.572 31.079 31.700 -0.082 0.000 0.875 89 P HA 0.018 nan 4.420 nan 0.000 0.263 89 P C 0.740 177.927 177.300 -0.188 0.000 1.195 89 P CA 0.158 63.123 63.100 -0.225 0.000 0.762 89 P CB 0.355 31.937 31.700 -0.196 0.000 0.799 90 V N 4.211 123.981 119.914 -0.239 0.000 3.406 90 V HA 0.100 4.220 4.120 -0.000 0.000 0.263 90 V C 0.673 176.700 176.094 -0.112 0.000 1.172 90 V CA 0.800 63.017 62.300 -0.137 0.000 1.140 90 V CB -0.280 31.496 31.823 -0.079 0.000 0.784 90 V HN 0.427 nan 8.190 nan 0.000 0.467 91 I N 0.134 120.592 120.570 -0.186 0.000 2.499 91 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 91 I C -0.433 175.602 176.117 -0.136 0.000 1.048 91 I CA -0.927 60.299 61.300 -0.123 0.000 1.062 91 I CB 1.812 39.752 38.000 -0.099 0.000 1.238 91 I HN -0.135 nan 8.210 nan 0.000 0.426 92 E N 7.714 127.859 120.200 -0.091 0.000 2.694 92 E HA -0.049 4.301 4.350 -0.000 0.000 0.250 92 E C -1.644 174.909 176.600 -0.078 0.000 0.963 92 E CA -1.323 55.030 56.400 -0.077 0.000 0.949 92 E CB 0.456 30.127 29.700 -0.049 0.000 0.911 92 E HN 0.291 nan 8.360 nan 0.000 0.500 93 P HA -0.217 nan 4.420 nan 0.000 0.219 93 P C 0.194 177.509 177.300 0.025 0.000 1.158 93 P CA 1.602 64.686 63.100 -0.027 0.000 0.895 93 P CB 0.216 31.910 31.700 -0.010 0.000 0.792 94 D N -1.865 118.546 120.400 0.019 0.000 2.349 94 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 94 D C 0.862 177.175 176.300 0.021 0.000 1.029 94 D CA 0.468 54.492 54.000 0.041 0.000 0.879 94 D CB 0.120 40.933 40.800 0.021 0.000 0.906 94 D HN 0.151 nan 8.370 nan 0.000 0.528 95 L N 0.780 121.996 121.223 -0.012 0.000 2.857 95 L HA 0.105 4.445 4.340 -0.000 0.000 0.249 95 L C 0.308 177.134 176.870 -0.074 0.000 1.172 95 L CA -0.143 54.678 54.840 -0.031 0.000 0.980 95 L CB 0.524 42.564 42.059 -0.032 0.000 1.299 95 L HN -0.163 nan 8.230 nan 0.000 0.535 96 V N -0.860 118.963 119.914 -0.151 0.000 2.498 96 V HA 0.435 4.555 4.120 -0.000 0.000 0.279 96 V C 0.487 176.378 176.094 -0.339 0.000 1.048 96 V CA -0.631 61.491 62.300 -0.297 0.000 0.967 96 V CB 1.270 32.804 31.823 -0.481 0.000 0.988 96 V HN 0.326 nan 8.190 nan 0.000 0.473 97 N N 4.529 123.112 118.700 -0.194 0.000 2.466 97 N HA 0.212 4.952 4.740 -0.000 0.000 0.263 97 N C 0.348 175.808 175.510 -0.084 0.000 1.178 97 N CA -0.165 52.835 53.050 -0.083 0.000 0.983 97 N CB -0.247 38.225 38.487 -0.025 0.000 1.331 97 N HN 0.781 nan 8.380 nan 0.000 0.500 98 F N 1.517 121.503 119.950 0.060 0.000 2.494 98 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 98 F C 2.151 177.988 175.800 0.063 0.000 1.106 98 F CA 0.701 58.761 58.000 0.100 0.000 1.452 98 F CB -0.125 38.967 39.000 0.153 0.000 1.085 98 F HN 0.590 nan 8.300 nan 0.000 0.569 99 A N -0.465 122.454 122.820 0.164 0.000 2.206 99 A HA -0.038 4.282 4.320 -0.000 0.000 0.211 99 A C 1.778 179.416 177.584 0.092 0.000 1.158 99 A CA 0.607 52.722 52.037 0.129 0.000 0.761 99 A CB -0.568 18.495 19.000 0.105 0.000 0.801 99 A HN 0.410 nan 8.150 nan 0.000 0.473 100 E N -0.635 119.602 120.200 0.061 0.000 2.489 100 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 100 E C -0.610 175.985 176.600 -0.009 0.000 1.057 100 E CA 0.108 56.520 56.400 0.020 0.000 0.866 100 E CB 0.180 29.881 29.700 0.002 0.000 0.916 100 E HN 0.588 nan 8.360 nan 0.000 0.500 101 I N 2.763 123.352 120.570 0.031 0.000 2.537 101 I HA 0.112 4.282 4.170 -0.000 0.000 0.276 101 I C -0.348 175.788 176.117 0.032 0.000 1.063 101 I CA -0.472 60.806 61.300 -0.038 0.000 1.144 101 I CB 0.801 38.829 38.000 0.047 0.000 1.252 101 I HN -0.007 nan 8.210 nan 0.000 0.480 102 E N 5.278 125.474 120.200 -0.007 0.000 2.202 102 E HA 0.480 4.830 4.350 -0.000 0.000 0.272 102 E C -0.531 176.089 176.600 0.034 0.000 0.951 102 E CA -0.902 55.531 56.400 0.055 0.000 0.813 102 E CB 3.072 32.814 29.700 0.069 0.000 1.151 102 E HN 0.237 nan 8.360 nan 0.000 0.398 103 V N 2.771 122.733 119.914 0.080 0.000 2.334 103 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 103 V C -1.106 175.000 176.094 0.020 0.000 1.040 103 V CA -0.733 61.596 62.300 0.048 0.000 0.866 103 V CB 0.341 32.200 31.823 0.060 0.000 1.019 103 V HN 0.489 nan 8.190 nan 0.000 0.468 104 L N 10.407 131.625 121.223 -0.008 0.000 2.257 104 L HA 0.650 4.990 4.340 -0.000 0.000 0.290 104 L C -2.009 174.824 176.870 -0.060 0.000 1.044 104 L CA -1.840 52.979 54.840 -0.036 0.000 0.810 104 L CB 1.406 43.450 42.059 -0.025 0.000 1.193 104 L HN 0.574 nan 8.230 nan 0.000 0.425 105 P HA 0.290 nan 4.420 nan 0.000 0.284 105 P C -1.182 176.048 177.300 -0.116 0.000 1.258 105 P CA -0.549 62.454 63.100 -0.161 0.000 0.824 105 P CB 1.859 33.295 31.700 -0.439 0.000 1.038 106 D N 0.812 121.199 120.400 -0.022 0.000 2.529 106 D HA 0.173 4.813 4.640 -0.000 0.000 0.273 106 D C 1.299 177.551 176.300 -0.079 0.000 1.197 106 D CA -0.822 53.181 54.000 0.005 0.000 1.070 106 D CB 0.532 41.416 40.800 0.140 0.000 1.134 106 D HN 0.263 nan 8.370 nan 0.000 0.590 107 R N -0.740 119.594 120.500 -0.276 0.000 2.139 107 R HA -0.100 4.240 4.340 -0.000 0.000 0.243 107 R C 0.729 176.646 176.300 -0.637 0.000 1.145 107 R CA 1.423 57.112 56.100 -0.686 0.000 0.976 107 R CB -0.071 29.344 30.300 -1.474 0.000 0.866 107 R HN 0.606 nan 8.270 nan 0.000 0.449 108 W N -0.614 120.711 121.300 0.042 0.000 3.123 108 W HA 0.324 4.984 4.660 -0.000 0.000 0.383 108 W C 0.752 177.304 176.519 0.055 0.000 1.102 108 W CA 0.329 57.701 57.345 0.044 0.000 1.865 108 W CB 0.644 30.122 29.460 0.029 0.000 1.111 108 W HN 0.440 nan 8.180 nan 0.000 0.621 109 G N 2.145 111.060 108.800 0.191 0.000 2.143 109 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.249 109 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.249 109 G C 0.420 175.402 174.900 0.137 0.000 0.981 109 G CA -0.317 44.882 45.100 0.165 0.000 0.665 109 G HN 0.115 nan 8.290 nan 0.000 0.528 110 R N 0.139 120.727 120.500 0.146 0.000 2.539 110 R HA 0.613 4.953 4.340 -0.000 0.000 0.275 110 R C 0.335 176.674 176.300 0.064 0.000 1.077 110 R CA 0.089 56.250 56.100 0.102 0.000 1.097 110 R CB 0.918 31.280 30.300 0.103 0.000 1.018 110 R HN 0.947 nan 8.270 nan 0.000 0.483 111 V N -2.438 117.504 119.914 0.046 0.000 2.680 111 V HA 0.954 5.074 4.120 -0.000 0.000 0.309 111 V C -0.359 175.748 176.094 0.021 0.000 1.052 111 V CA -1.012 61.304 62.300 0.026 0.000 0.908 111 V CB 1.667 33.507 31.823 0.028 0.000 1.001 111 V HN 1.038 nan 8.190 nan 0.000 0.431 112 A N 4.321 127.146 122.820 0.008 0.000 2.486 112 A HA 0.853 5.172 4.320 -0.000 0.000 0.300 112 A C -1.049 176.526 177.584 -0.017 0.000 1.048 112 A CA -0.801 51.237 52.037 0.001 0.000 0.696 112 A CB 1.623 20.624 19.000 0.002 0.000 1.278 112 A HN 1.025 nan 8.150 nan 0.000 0.405 113 L N 1.543 122.745 121.223 -0.035 0.000 2.326 113 L HA 0.489 4.829 4.340 -0.000 0.000 0.278 113 L C 0.521 177.329 176.870 -0.103 0.000 1.092 113 L CA 0.002 54.793 54.840 -0.082 0.000 0.810 113 L CB 1.224 43.197 42.059 -0.143 0.000 1.153 113 L HN 0.824 nan 8.230 nan 0.000 0.439 114 Q N 2.711 122.449 119.800 -0.104 0.000 2.337 114 Q HA 0.535 4.875 4.340 -0.000 0.000 0.266 114 Q C -1.664 174.249 176.000 -0.144 0.000 1.023 114 Q CA -0.885 54.857 55.803 -0.101 0.000 0.829 114 Q CB 1.864 30.569 28.738 -0.054 0.000 1.306 114 Q HN 0.367 nan 8.270 nan 0.000 0.449 115 L N 4.352 125.477 121.223 -0.164 0.000 2.341 115 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 115 L C -0.389 176.414 176.870 -0.111 0.000 1.005 115 L CA -0.092 54.632 54.840 -0.195 0.000 0.818 115 L CB 1.598 43.490 42.059 -0.278 0.000 1.259 115 L HN 0.736 nan 8.230 nan 0.000 0.418 116 K N 1.219 121.572 120.400 -0.078 0.000 2.213 116 K HA 0.900 5.220 4.320 -0.000 0.000 0.254 116 K C 0.344 176.927 176.600 -0.029 0.000 1.062 116 K CA -0.348 55.912 56.287 -0.046 0.000 0.884 116 K CB 0.853 33.337 32.500 -0.027 0.000 1.437 116 K HN 0.604 nan 8.250 nan 0.000 0.464 117 G N 0.929 109.720 108.800 -0.015 0.000 2.596 117 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.295 117 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.295 117 G C 0.760 175.662 174.900 0.004 0.000 1.240 117 G CA 0.894 45.992 45.100 -0.003 0.000 0.985 117 G HN 0.942 nan 8.290 nan 0.000 0.555 118 E N -0.509 119.700 120.200 0.015 0.000 2.110 118 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 118 E C 2.777 179.418 176.600 0.067 0.000 0.988 118 E CA 1.698 58.119 56.400 0.035 0.000 0.804 118 E CB -0.180 29.540 29.700 0.032 0.000 0.745 118 E HN 0.392 nan 8.360 nan 0.000 0.458 119 V N 1.320 121.275 119.914 0.068 0.000 2.295 119 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 119 V C 2.480 178.556 176.094 -0.031 0.000 1.049 119 V CA 1.844 64.212 62.300 0.114 0.000 1.024 119 V CB -0.833 31.064 31.823 0.124 0.000 0.648 119 V HN 0.442 nan 8.190 nan 0.000 0.447 120 A N 0.085 122.871 122.820 -0.058 0.000 1.865 120 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 120 A C 2.466 180.010 177.584 -0.066 0.000 1.191 120 A CA 2.390 54.370 52.037 -0.094 0.000 0.623 120 A CB -1.025 17.930 19.000 -0.075 0.000 0.826 120 A HN 0.581 nan 8.150 nan 0.000 0.444 121 A N -0.379 122.430 122.820 -0.019 0.000 1.873 121 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 121 A C 2.068 179.669 177.584 0.027 0.000 1.193 121 A CA 1.983 54.022 52.037 0.003 0.000 0.629 121 A CB -0.456 18.554 19.000 0.017 0.000 0.826 121 A HN 0.382 nan 8.150 nan 0.000 0.447 122 K N -0.763 119.685 120.400 0.080 0.000 2.283 122 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 122 K C 1.816 178.537 176.600 0.202 0.000 1.048 122 K CA 1.053 57.449 56.287 0.182 0.000 0.948 122 K CB -0.507 32.173 32.500 0.301 0.000 0.742 122 K HN 0.504 nan 8.250 nan 0.000 0.458 123 L N 1.276 122.442 121.223 -0.095 0.000 2.072 123 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 123 L C 2.549 179.317 176.870 -0.169 0.000 1.079 123 L CA 1.651 56.241 54.840 -0.417 0.000 0.752 123 L CB -0.370 41.229 42.059 -0.766 0.000 0.906 123 L HN 0.047 nan 8.230 nan 0.000 0.436 124 Q N 0.277 120.020 119.800 -0.095 0.000 2.079 124 Q HA -0.258 4.082 4.340 -0.000 0.000 0.200 124 Q C 2.092 178.097 176.000 0.007 0.000 0.974 124 Q CA 2.128 57.906 55.803 -0.041 0.000 0.840 124 Q CB -0.360 28.358 28.738 -0.033 0.000 0.898 124 Q HN 0.739 nan 8.270 nan 0.000 0.430 125 E N -0.439 119.777 120.200 0.028 0.000 2.150 125 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 125 E C 1.744 178.390 176.600 0.076 0.000 0.985 125 E CA 1.533 57.964 56.400 0.051 0.000 0.814 125 E CB -0.254 29.477 29.700 0.052 0.000 0.752 125 E HN 0.425 nan 8.360 nan 0.000 0.466 126 S N 0.794 116.565 115.700 0.119 0.000 2.406 126 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 126 S C 1.981 176.654 174.600 0.121 0.000 1.030 126 S CA 0.687 58.978 58.200 0.153 0.000 0.958 126 S CB -0.364 63.001 63.200 0.274 0.000 0.811 126 S HN 0.589 nan 8.310 nan 0.000 0.489 127 I N -3.350 117.264 120.570 0.075 0.000 4.557 127 I HA 0.635 4.805 4.170 -0.000 0.000 0.333 127 I C 0.962 177.120 176.117 0.069 0.000 1.332 127 I CA -0.146 61.187 61.300 0.056 0.000 1.240 127 I CB 0.580 38.519 38.000 -0.100 0.000 1.312 127 I HN 0.459 nan 8.210 nan 0.000 0.457 128 G N 1.865 110.680 108.800 0.025 0.000 2.527 128 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.227 128 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.227 128 G C -1.090 173.819 174.900 0.014 0.000 1.291 128 G CA -0.028 45.090 45.100 0.031 0.000 0.904 128 G HN 0.327 nan 8.290 nan 0.000 0.577 129 D N 0.622 121.040 120.400 0.031 0.000 2.382 129 D HA 0.461 5.101 4.640 -0.000 0.000 0.240 129 D C 0.907 177.239 176.300 0.054 0.000 1.146 129 D CA 1.025 55.039 54.000 0.023 0.000 0.897 129 D CB 1.522 42.336 40.800 0.023 0.000 1.197 129 D HN 1.376 nan 8.370 nan 0.000 0.432 130 V N -2.009 117.926 119.914 0.035 0.000 3.114 130 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 130 V C -0.626 175.496 176.094 0.045 0.000 1.168 130 V CA -0.952 61.386 62.300 0.063 0.000 1.015 130 V CB 2.460 34.298 31.823 0.024 0.000 1.050 130 V HN 0.440 nan 8.190 nan 0.000 0.433 131 E N 1.666 121.904 120.200 0.063 0.000 2.199 131 E HA 0.693 5.043 4.350 -0.000 0.000 0.269 131 E C -1.627 175.010 176.600 0.062 0.000 0.899 131 E CA -0.822 55.605 56.400 0.045 0.000 0.772 131 E CB 2.151 31.874 29.700 0.038 0.000 1.155 131 E HN 0.749 nan 8.360 nan 0.000 0.408 132 L N 2.010 123.261 121.223 0.047 0.000 2.334 132 L HA 0.769 5.109 4.340 -0.000 0.000 0.273 132 L C -0.486 176.412 176.870 0.048 0.000 1.013 132 L CA -0.811 54.066 54.840 0.062 0.000 0.816 132 L CB 1.883 43.971 42.059 0.049 0.000 1.278 132 L HN 0.540 nan 8.230 nan 0.000 0.431 133 A N 2.912 125.767 122.820 0.058 0.000 2.393 133 A HA 0.825 5.145 4.320 -0.000 0.000 0.306 133 A C -1.577 176.040 177.584 0.054 0.000 1.050 133 A CA -0.407 51.657 52.037 0.045 0.000 0.724 133 A CB 1.960 20.984 19.000 0.040 0.000 1.248 133 A HN 0.511 nan 8.150 nan 0.000 0.424 134 L N 1.277 122.526 121.223 0.044 0.000 2.354 134 L HA 0.921 5.261 4.340 -0.000 0.000 0.264 134 L C -0.319 176.574 176.870 0.037 0.000 1.008 134 L CA 0.013 54.881 54.840 0.047 0.000 0.819 134 L CB 2.259 44.344 42.059 0.044 0.000 1.339 134 L HN 0.759 nan 8.230 nan 0.000 0.420 135 S N 3.162 118.883 115.700 0.035 0.000 2.533 135 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 135 S C -1.325 173.292 174.600 0.027 0.000 1.143 135 S CA -0.539 57.679 58.200 0.029 0.000 0.891 135 S CB 0.901 64.115 63.200 0.023 0.000 1.105 135 S HN 0.540 nan 8.310 nan 0.000 0.468 136 I N 2.574 123.160 120.570 0.027 0.000 2.569 136 I HA 0.624 4.794 4.170 -0.000 0.000 0.296 136 I C -0.207 175.923 176.117 0.022 0.000 1.028 136 I CA -0.589 60.728 61.300 0.029 0.000 1.082 136 I CB 2.209 40.228 38.000 0.031 0.000 1.264 136 I HN 0.545 nan 8.210 nan 0.000 0.429 137 S N 3.596 119.311 115.700 0.024 0.000 2.569 137 S HA 0.700 5.170 4.470 -0.000 0.000 0.280 137 S C -1.295 173.337 174.600 0.053 0.000 1.111 137 S CA -0.563 57.631 58.200 -0.011 0.000 0.887 137 S CB 1.240 64.428 63.200 -0.021 0.000 1.095 137 S HN 0.774 nan 8.310 nan 0.000 0.476 138 H N 0.427 119.517 119.070 0.033 0.000 2.865 138 H HA 0.902 5.458 4.556 -0.000 0.000 0.372 138 H C -1.365 173.996 175.328 0.056 0.000 1.173 138 H CA -0.686 55.390 56.048 0.047 0.000 1.147 138 H CB 1.732 31.513 29.762 0.032 0.000 1.805 138 H HN 0.471 nan 8.280 nan 0.000 0.553 139 D N -0.203 120.317 120.400 0.200 0.000 2.623 139 D HA 0.415 5.055 4.640 -0.000 0.000 0.241 139 D C 0.902 177.321 176.300 0.198 0.000 1.241 139 D CA 0.807 54.904 54.000 0.163 0.000 0.788 139 D CB 1.972 42.813 40.800 0.068 0.000 1.413 139 D HN 1.073 nan 8.370 nan 0.000 0.429 140 G N 1.835 110.731 108.800 0.160 0.000 2.652 140 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.318 140 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.318 140 G C 0.422 175.406 174.900 0.140 0.000 1.295 140 G CA 0.756 45.945 45.100 0.149 0.000 0.999 140 G HN 0.593 nan 8.290 nan 0.000 0.548 141 D N 0.511 121.008 120.400 0.162 0.000 2.358 141 D HA 0.386 5.026 4.640 -0.000 0.000 0.224 141 D C -0.117 176.066 176.300 -0.194 0.000 1.123 141 D CA 0.523 54.506 54.000 -0.027 0.000 0.833 141 D CB 0.073 40.840 40.800 -0.055 0.000 0.946 141 D HN 0.319 nan 8.370 nan 0.000 0.505 142 Y N -0.262 120.103 120.300 0.108 0.000 2.581 142 Y HA 0.648 5.198 4.550 -0.000 0.000 0.345 142 Y C -0.102 175.857 175.900 0.098 0.000 1.036 142 Y CA -1.471 56.691 58.100 0.103 0.000 1.042 142 Y CB 1.721 40.244 38.460 0.104 0.000 1.289 142 Y HN -0.214 nan 8.280 nan 0.000 0.471 143 A N 0.751 123.716 122.820 0.241 0.000 2.435 143 A HA 0.850 5.170 4.320 -0.000 0.000 0.304 143 A C -0.933 176.724 177.584 0.121 0.000 1.064 143 A CA -0.705 51.428 52.037 0.161 0.000 0.727 143 A CB 2.016 21.050 19.000 0.057 0.000 1.284 143 A HN 0.626 nan 8.150 nan 0.000 0.415 144 T N -0.495 114.108 114.554 0.083 0.000 2.894 144 T HA 0.756 5.106 4.350 -0.000 0.000 0.309 144 T C -1.166 173.550 174.700 0.026 0.000 1.208 144 T CA 0.356 62.483 62.100 0.045 0.000 1.016 144 T CB 1.460 70.350 68.868 0.037 0.000 1.192 144 T HN 2.166 nan 8.240 nan 0.000 0.491 145 A N 3.124 125.950 122.820 0.009 0.000 2.572 145 A HA 0.848 5.168 4.320 -0.000 0.000 0.295 145 A C -1.970 175.620 177.584 0.011 0.000 1.072 145 A CA -0.648 51.395 52.037 0.011 0.000 0.691 145 A CB 1.377 20.381 19.000 0.007 0.000 1.291 145 A HN 0.793 nan 8.150 nan 0.000 0.404 146 L N 0.975 122.211 121.223 0.022 0.000 2.409 146 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 146 L C -0.768 176.129 176.870 0.044 0.000 0.980 146 L CA -0.588 54.268 54.840 0.026 0.000 0.826 146 L CB 1.869 43.941 42.059 0.021 0.000 1.268 146 L HN 0.804 nan 8.230 nan 0.000 0.407 147 C N 4.506 123.840 119.300 0.056 0.000 2.456 147 C HA 0.795 5.255 4.460 -0.000 0.000 0.325 147 C C -0.649 174.386 174.990 0.076 0.000 1.217 147 C CA -0.613 58.456 59.018 0.085 0.000 1.687 147 C CB 1.316 29.137 27.740 0.135 0.000 2.270 147 C HN 0.739 nan 8.230 nan 0.000 0.499 148 L N 6.447 127.719 121.223 0.082 0.000 2.349 148 L HA 0.714 5.054 4.340 -0.000 0.000 0.278 148 L C -1.317 175.613 176.870 0.100 0.000 0.996 148 L CA -0.242 54.645 54.840 0.078 0.000 0.825 148 L CB 1.324 43.418 42.059 0.059 0.000 1.243 148 L HN 0.795 nan 8.230 nan 0.000 0.412 149 L N 5.750 127.044 121.223 0.120 0.000 2.305 149 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 149 L C -0.692 176.317 176.870 0.231 0.000 1.013 149 L CA -0.540 54.392 54.840 0.153 0.000 0.819 149 L CB 0.897 43.024 42.059 0.115 0.000 1.227 149 L HN 0.705 nan 8.230 nan 0.000 0.417 150 R N 4.915 125.543 120.500 0.214 0.000 2.514 150 R HA 0.587 4.927 4.340 -0.000 0.000 0.301 150 R C -1.532 174.946 176.300 0.297 0.000 0.962 150 R CA -0.613 55.616 56.100 0.214 0.000 0.882 150 R CB 2.063 32.416 30.300 0.088 0.000 1.143 150 R HN 0.591 nan 8.270 nan 0.000 0.452 151 Y N -1.490 118.817 120.300 0.012 0.000 2.725 151 Y HA 0.354 4.904 4.550 -0.000 0.000 0.333 151 Y C -1.210 174.696 175.900 0.011 0.000 1.242 151 Y CA -1.386 56.719 58.100 0.009 0.000 1.059 151 Y CB 1.432 39.899 38.460 0.011 0.000 1.306 151 Y HN 0.380 nan 8.280 nan 0.000 0.454 152 Q N 2.281 122.071 119.800 -0.017 0.000 2.243 152 Q HA 0.418 4.758 4.340 -0.000 0.000 0.252 152 Q C -0.465 175.470 176.000 -0.108 0.000 0.909 152 Q CA -0.973 54.774 55.803 -0.093 0.000 0.922 152 Q CB 1.214 29.949 28.738 -0.005 0.000 1.215 152 Q HN 0.773 nan 8.270 nan 0.000 0.427 153 R N 0.000 120.398 120.500 -0.170 0.000 2.786 153 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 153 R CA 0.000 56.038 56.100 -0.103 0.000 0.921 153 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535