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 1ndc_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.063 176.094 -0.052 0.000 1.182 6 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 6 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 7 N N 2.854 121.472 118.700 -0.136 0.000 2.515 7 N HA 0.105 4.850 4.740 0.009 0.000 0.191 7 N C 0.656 176.097 175.510 -0.115 0.000 1.182 7 N CA 0.387 53.301 53.050 -0.227 0.000 0.879 7 N CB 0.130 38.202 38.487 -0.691 0.000 0.984 7 N HN 0.582 nan 8.380 nan 0.000 0.453 8 K N 0.352 120.714 120.400 -0.063 0.000 2.440 8 K HA 0.096 4.421 4.320 0.009 0.000 0.206 8 K C 0.203 176.796 176.600 -0.012 0.000 1.025 8 K CA -0.185 56.084 56.287 -0.030 0.000 1.135 8 K CB 0.867 33.345 32.500 -0.037 0.000 0.856 8 K HN 0.248 nan 8.250 nan 0.000 0.502 9 E N 1.780 121.978 120.200 -0.003 0.000 2.404 9 E HA 0.055 4.410 4.350 0.009 0.000 0.261 9 E C -0.595 175.993 176.600 -0.021 0.000 1.074 9 E CA 0.145 56.541 56.400 -0.007 0.000 0.917 9 E CB 0.665 30.364 29.700 -0.001 0.000 0.965 9 E HN 0.071 nan 8.360 nan 0.000 0.433 10 R N 1.515 121.998 120.500 -0.027 0.000 2.795 10 R HA 0.426 4.771 4.340 0.009 0.000 0.275 10 R C -0.953 175.326 176.300 -0.034 0.000 0.981 10 R CA -0.780 55.296 56.100 -0.040 0.000 0.917 10 R CB 2.347 32.627 30.300 -0.033 0.000 1.202 10 R HN 0.474 nan 8.270 nan 0.000 0.469 11 T N 0.807 115.331 114.554 -0.050 0.000 2.906 11 T HA 0.528 4.883 4.350 0.009 0.000 0.295 11 T C -1.742 172.977 174.700 0.031 0.000 1.075 11 T CA -0.545 61.544 62.100 -0.019 0.000 1.005 11 T CB 0.987 69.793 68.868 -0.103 0.000 1.136 11 T HN 0.353 nan 8.240 nan 0.000 0.498 12 F N 4.334 124.260 119.950 -0.039 0.000 2.427 12 F HA 0.765 5.299 4.527 0.013 0.000 0.346 12 F C -1.468 174.313 175.800 -0.032 0.000 1.120 12 F CA -0.938 57.048 58.000 -0.023 0.000 1.033 12 F CB 0.604 39.631 39.000 0.045 0.000 1.126 12 F HN 0.396 nan 8.300 nan 0.000 0.462 13 L N 5.702 126.370 121.223 -0.925 0.000 2.370 13 L HA 0.872 5.218 4.340 0.009 0.000 0.266 13 L C -0.939 175.342 176.870 -0.982 0.000 1.002 13 L CA -1.173 53.242 54.840 -0.708 0.000 0.818 13 L CB 2.055 43.853 42.059 -0.433 0.000 1.325 13 L HN 0.750 nan 8.230 nan 0.000 0.418 14 A N 2.203 124.676 122.820 -0.578 0.000 2.402 14 A HA 0.680 5.005 4.320 0.009 0.000 0.291 14 A C -0.962 176.525 177.584 -0.162 0.000 1.051 14 A CA -0.468 51.288 52.037 -0.469 0.000 0.716 14 A CB 1.584 20.256 19.000 -0.547 0.000 1.223 14 A HN 0.344 nan 8.150 nan 0.000 0.425 15 V N 4.203 124.049 119.914 -0.113 0.000 2.427 15 V HA 0.122 4.247 4.120 0.009 0.000 0.268 15 V C 0.637 176.734 176.094 0.006 0.000 1.046 15 V CA -0.099 62.188 62.300 -0.021 0.000 0.970 15 V CB 0.436 32.251 31.823 -0.013 0.000 1.001 15 V HN 0.902 nan 8.190 nan 0.000 0.476 16 K N 5.762 126.206 120.400 0.075 0.000 2.187 16 K HA 0.178 4.504 4.320 0.009 0.000 0.247 16 K C -1.537 175.108 176.600 0.075 0.000 1.019 16 K CA -1.245 55.111 56.287 0.116 0.000 0.893 16 K CB 0.176 32.836 32.500 0.267 0.000 1.025 16 K HN 0.266 nan 8.250 nan 0.000 0.500 17 P HA -0.238 nan 4.420 nan 0.000 0.216 17 P C 0.561 177.910 177.300 0.080 0.000 1.150 17 P CA 1.506 64.545 63.100 -0.103 0.000 0.843 17 P CB 0.057 31.468 31.700 -0.481 0.000 0.787 18 D N -1.128 119.467 120.400 0.324 0.000 2.144 18 D HA -0.098 4.547 4.640 0.009 0.000 0.200 18 D C 2.202 178.580 176.300 0.131 0.000 0.978 18 D CA 1.712 55.891 54.000 0.298 0.000 0.833 18 D CB -1.539 39.453 40.800 0.321 0.000 0.961 18 D HN 0.148 nan 8.370 nan 0.000 0.470 19 G N 0.880 109.744 108.800 0.107 0.000 2.402 19 G HA2 -0.154 3.811 3.960 0.009 0.000 0.216 19 G HA3 -0.154 3.811 3.960 0.009 0.000 0.216 19 G C 1.920 176.820 174.900 -0.000 0.000 1.162 19 G CA 1.075 46.193 45.100 0.031 0.000 0.777 19 G HN 0.291 nan 8.290 nan 0.000 0.539 20 V N 1.576 121.498 119.914 0.014 0.000 2.307 20 V HA -0.105 4.020 4.120 0.009 0.000 0.245 20 V C 3.326 179.419 176.094 -0.002 0.000 1.045 20 V CA 1.983 64.281 62.300 -0.003 0.000 1.024 20 V CB -0.868 30.951 31.823 -0.006 0.000 0.651 20 V HN 0.449 nan 8.190 nan 0.000 0.449 21 A N -0.137 122.692 122.820 0.015 0.000 2.019 21 A HA -0.198 4.128 4.320 0.009 0.000 0.219 21 A C 2.253 179.842 177.584 0.009 0.000 1.164 21 A CA 1.530 53.578 52.037 0.018 0.000 0.644 21 A CB -0.462 18.564 19.000 0.043 0.000 0.805 21 A HN 0.545 nan 8.150 nan 0.000 0.449 22 R N -1.175 119.325 120.500 0.000 0.000 2.310 22 R HA 0.211 4.556 4.340 0.009 0.000 0.202 22 R C 0.974 177.240 176.300 -0.055 0.000 0.933 22 R CA 0.427 56.514 56.100 -0.022 0.000 1.054 22 R CB -0.130 30.154 30.300 -0.027 0.000 0.985 22 R HN 0.624 nan 8.270 nan 0.000 0.489 23 G N 1.506 110.277 108.800 -0.049 0.000 2.298 23 G HA2 -0.243 3.722 3.960 0.009 0.000 0.287 23 G HA3 -0.243 3.722 3.960 0.009 0.000 0.287 23 G C 0.270 175.107 174.900 -0.105 0.000 1.075 23 G CA -0.084 44.981 45.100 -0.058 0.000 0.960 23 G HN 0.333 nan 8.290 nan 0.000 0.502 24 L N -0.588 120.554 121.223 -0.134 0.000 2.808 24 L HA 0.166 4.511 4.340 0.009 0.000 0.246 24 L C 2.440 179.241 176.870 -0.116 0.000 1.153 24 L CA -0.234 54.478 54.840 -0.214 0.000 0.956 24 L CB 0.402 42.245 42.059 -0.360 0.000 1.270 24 L HN 0.218 nan 8.230 nan 0.000 0.528 25 V N 0.762 120.643 119.914 -0.056 0.000 2.233 25 V HA -0.243 3.882 4.120 0.009 0.000 0.247 25 V C 2.608 178.711 176.094 0.014 0.000 1.050 25 V CA 2.467 64.761 62.300 -0.010 0.000 1.010 25 V CB -1.052 30.770 31.823 -0.002 0.000 0.637 25 V HN 0.591 nan 8.190 nan 0.000 0.444 26 G N -0.355 108.448 108.800 0.005 0.000 2.418 26 G HA2 -0.335 3.631 3.960 0.009 0.000 0.217 26 G HA3 -0.335 3.631 3.960 0.009 0.000 0.217 26 G C 1.483 176.400 174.900 0.029 0.000 1.158 26 G CA 1.134 46.249 45.100 0.025 0.000 0.771 26 G HN 0.578 nan 8.290 nan 0.000 0.545 27 E N 0.702 120.898 120.200 -0.006 0.000 2.070 27 E HA -0.142 4.213 4.350 0.009 0.000 0.197 27 E C 2.358 178.983 176.600 0.042 0.000 1.004 27 E CA 1.194 57.597 56.400 0.005 0.000 0.805 27 E CB -0.414 29.242 29.700 -0.074 0.000 0.744 27 E HN 0.525 nan 8.360 nan 0.000 0.451 28 I N 0.104 120.701 120.570 0.046 0.000 2.202 28 I HA -0.224 3.951 4.170 0.009 0.000 0.242 28 I C 2.387 178.632 176.117 0.213 0.000 1.091 28 I CA 1.059 62.434 61.300 0.124 0.000 1.368 28 I CB -0.260 37.818 38.000 0.129 0.000 1.058 28 I HN 0.171 nan 8.210 nan 0.000 0.410 29 I N 0.842 121.536 120.570 0.207 0.000 2.208 29 I HA -0.312 3.863 4.170 0.009 0.000 0.245 29 I C 2.792 179.042 176.117 0.222 0.000 1.097 29 I CA 1.371 62.850 61.300 0.297 0.000 1.363 29 I CB -0.517 37.625 38.000 0.237 0.000 1.051 29 I HN 0.203 nan 8.210 nan 0.000 0.413 30 A N 0.856 123.748 122.820 0.119 0.000 1.933 30 A HA -0.217 4.109 4.320 0.009 0.000 0.218 30 A C 2.390 179.971 177.584 -0.005 0.000 1.175 30 A CA 1.515 53.589 52.037 0.062 0.000 0.628 30 A CB -0.570 18.454 19.000 0.039 0.000 0.814 30 A HN 0.328 nan 8.150 nan 0.000 0.444 31 R N -1.942 118.520 120.500 -0.064 0.000 2.081 31 R HA -0.158 4.187 4.340 0.009 0.000 0.235 31 R C 1.943 178.035 176.300 -0.345 0.000 1.131 31 R CA 1.843 57.810 56.100 -0.222 0.000 0.960 31 R CB -0.452 29.659 30.300 -0.315 0.000 0.856 31 R HN 0.681 nan 8.270 nan 0.000 0.436 32 Y N 0.692 120.891 120.300 -0.169 0.000 2.314 32 Y HA -0.090 4.470 4.550 0.016 0.000 0.293 32 Y C 2.125 177.899 175.900 -0.210 0.000 1.129 32 Y CA 1.011 58.909 58.100 -0.337 0.000 1.201 32 Y CB -0.047 37.796 38.460 -1.028 0.000 0.999 32 Y HN 0.103 nan 8.280 nan 0.000 0.541 33 E N 0.184 120.422 120.200 0.063 0.000 2.072 33 E HA -0.173 4.182 4.350 0.009 0.000 0.191 33 E C 1.960 178.556 176.600 -0.007 0.000 0.985 33 E CA 1.007 57.473 56.400 0.110 0.000 0.801 33 E CB -0.091 29.693 29.700 0.141 0.000 0.750 33 E HN 0.429 nan 8.360 nan 0.000 0.452 34 K N 0.817 121.184 120.400 -0.056 0.000 2.097 34 K HA -0.166 4.160 4.320 0.009 0.000 0.206 34 K C 2.108 178.611 176.600 -0.161 0.000 1.049 34 K CA 0.987 57.219 56.287 -0.093 0.000 0.933 34 K CB -0.029 32.415 32.500 -0.093 0.000 0.717 34 K HN -0.147 nan 8.250 nan 0.000 0.442 35 K N -0.047 120.216 120.400 -0.228 0.000 2.147 35 K HA -0.122 4.203 4.320 0.009 0.000 0.205 35 K C 1.040 177.352 176.600 -0.479 0.000 1.049 35 K CA 1.741 57.806 56.287 -0.370 0.000 0.936 35 K CB 0.002 32.230 32.500 -0.454 0.000 0.722 35 K HN 0.310 nan 8.250 nan 0.000 0.446 36 G N -1.894 106.692 108.800 -0.356 0.000 2.192 36 G HA2 -0.159 3.806 3.960 0.009 0.000 0.193 36 G HA3 -0.159 3.806 3.960 0.009 0.000 0.193 36 G C -0.222 174.585 174.900 -0.154 0.000 0.999 36 G CA -0.186 44.742 45.100 -0.287 0.000 0.659 36 G HN 0.107 nan 8.290 nan 0.000 0.503 37 F N 0.781 120.783 119.950 0.086 0.000 2.418 37 F HA 0.601 5.133 4.527 0.009 0.000 0.341 37 F C 0.935 176.947 175.800 0.354 0.000 1.120 37 F CA -1.034 57.089 58.000 0.205 0.000 1.232 37 F CB 1.422 40.504 39.000 0.137 0.000 1.175 37 F HN -0.050 nan 8.300 nan 0.000 0.569 38 V N 4.269 124.518 119.914 0.559 0.000 2.427 38 V HA 0.220 4.345 4.120 0.009 0.000 0.286 38 V C -0.325 175.877 176.094 0.180 0.000 1.034 38 V CA -0.929 61.576 62.300 0.342 0.000 0.893 38 V CB 1.564 33.506 31.823 0.199 0.000 0.982 38 V HN 0.483 nan 8.190 nan 0.000 0.452 39 L N 6.572 127.770 121.223 -0.042 0.000 2.385 39 L HA 0.240 4.585 4.340 0.009 0.000 0.281 39 L C 0.851 177.540 176.870 -0.300 0.000 1.106 39 L CA 0.634 55.167 54.840 -0.512 0.000 0.856 39 L CB 1.199 43.026 42.059 -0.386 0.000 1.186 39 L HN 0.634 nan 8.230 nan 0.000 0.453 40 V N 1.989 121.693 119.914 -0.350 0.000 3.578 40 V HA 0.687 4.812 4.120 0.009 0.000 0.290 40 V C 0.583 176.492 176.094 -0.308 0.000 1.376 40 V CA 0.520 62.674 62.300 -0.245 0.000 1.083 40 V CB -0.123 31.593 31.823 -0.178 0.000 0.911 40 V HN 0.783 nan 8.190 nan 0.000 0.433 41 G N 0.391 108.937 108.800 -0.423 0.000 2.759 41 G HA2 0.649 4.614 3.960 0.009 0.000 0.297 41 G HA3 0.649 4.614 3.960 0.009 0.000 0.297 41 G C -2.185 172.573 174.900 -0.237 0.000 1.434 41 G CA -0.500 44.307 45.100 -0.488 0.000 0.980 41 G HN 0.591 nan 8.290 nan 0.000 0.531 42 L N 1.163 122.468 121.223 0.136 0.000 2.611 42 L HA 0.821 5.166 4.340 0.009 0.000 0.260 42 L C -1.131 175.873 176.870 0.222 0.000 0.924 42 L CA -0.612 54.330 54.840 0.170 0.000 0.901 42 L CB 1.900 43.960 42.059 0.002 0.000 1.369 42 L HN 0.933 nan 8.230 nan 0.000 0.415 43 K N 3.215 123.718 120.400 0.172 0.000 2.610 43 K HA 0.477 4.802 4.320 0.009 0.000 0.278 43 K C -1.948 174.671 176.600 0.031 0.000 0.964 43 K CA -0.938 55.393 56.287 0.074 0.000 0.859 43 K CB 1.713 34.231 32.500 0.031 0.000 1.434 43 K HN 0.611 nan 8.250 nan 0.000 0.410 44 Q N 2.911 122.722 119.800 0.018 0.000 2.282 44 Q HA 0.674 5.020 4.340 0.009 0.000 0.260 44 Q C -1.238 174.767 176.000 0.008 0.000 0.964 44 Q CA -0.902 54.908 55.803 0.012 0.000 0.880 44 Q CB 1.241 29.983 28.738 0.008 0.000 1.286 44 Q HN 0.682 nan 8.270 nan 0.000 0.445 45 L N -0.186 121.050 121.223 0.021 0.000 2.671 45 L HA 0.717 5.062 4.340 0.009 0.000 0.259 45 L C -1.524 175.358 176.870 0.020 0.000 1.021 45 L CA -1.232 53.615 54.840 0.013 0.000 0.871 45 L CB 1.711 43.777 42.059 0.011 0.000 1.472 45 L HN 0.297 nan 8.230 nan 0.000 0.410 46 V N 1.476 121.384 119.914 -0.009 0.000 2.328 46 V HA 0.439 4.564 4.120 0.009 0.000 0.278 46 V C -2.031 174.040 176.094 -0.039 0.000 1.021 46 V CA -1.314 60.973 62.300 -0.021 0.000 0.838 46 V CB 0.888 32.690 31.823 -0.035 0.000 0.999 46 V HN 0.680 nan 8.190 nan 0.000 0.447 47 P HA 0.189 nan 4.420 nan 0.000 0.268 47 P C 0.275 177.507 177.300 -0.115 0.000 1.205 47 P CA 0.059 63.093 63.100 -0.110 0.000 0.771 47 P CB 0.337 32.000 31.700 -0.061 0.000 0.858 48 T N -0.742 113.719 114.554 -0.156 0.000 2.816 48 T HA 0.201 4.556 4.350 0.009 0.000 0.282 48 T C 1.177 175.814 174.700 -0.104 0.000 0.993 48 T CA -0.689 61.342 62.100 -0.116 0.000 0.994 48 T CB 0.983 69.778 68.868 -0.121 0.000 1.025 48 T HN 0.290 nan 8.240 nan 0.000 0.529 49 K N 0.004 120.362 120.400 -0.070 0.000 2.097 49 K HA -0.156 4.169 4.320 0.009 0.000 0.206 49 K C 1.377 177.949 176.600 -0.046 0.000 1.049 49 K CA 1.562 57.821 56.287 -0.047 0.000 0.933 49 K CB -0.260 32.223 32.500 -0.028 0.000 0.717 49 K HN 0.571 nan 8.250 nan 0.000 0.442 50 D N 0.886 121.246 120.400 -0.067 0.000 2.117 50 D HA -0.172 4.474 4.640 0.009 0.000 0.197 50 D C 1.803 178.036 176.300 -0.111 0.000 0.987 50 D CA 0.730 54.689 54.000 -0.069 0.000 0.829 50 D CB -0.138 40.614 40.800 -0.080 0.000 0.961 50 D HN 0.143 nan 8.370 nan 0.000 0.460 51 L N 0.847 121.949 121.223 -0.200 0.000 2.027 51 L HA 0.012 4.357 4.340 0.009 0.000 0.206 51 L C 2.097 178.811 176.870 -0.259 0.000 1.074 51 L CA 1.665 56.291 54.840 -0.357 0.000 0.745 51 L CB -0.870 40.837 42.059 -0.585 0.000 0.898 51 L HN -0.030 nan 8.230 nan 0.000 0.433 52 A N -0.646 122.091 122.820 -0.138 0.000 1.883 52 A HA -0.245 4.080 4.320 0.009 0.000 0.217 52 A C 2.189 179.869 177.584 0.161 0.000 1.186 52 A CA 1.956 54.017 52.037 0.039 0.000 0.624 52 A CB -0.728 18.306 19.000 0.057 0.000 0.822 52 A HN 0.608 nan 8.150 nan 0.000 0.444 53 E N -0.225 120.045 120.200 0.116 0.000 2.153 53 E HA -0.109 4.246 4.350 0.009 0.000 0.194 53 E C 2.294 179.041 176.600 0.244 0.000 0.988 53 E CA 1.247 57.795 56.400 0.246 0.000 0.811 53 E CB -0.109 29.714 29.700 0.205 0.000 0.746 53 E HN 0.605 nan 8.360 nan 0.000 0.466 54 S N -0.072 115.689 115.700 0.102 0.000 2.357 54 S HA -0.157 4.318 4.470 0.009 0.000 0.221 54 S C 1.798 176.445 174.600 0.078 0.000 1.031 54 S CA 1.138 59.370 58.200 0.053 0.000 0.982 54 S CB -0.302 62.873 63.200 -0.042 0.000 0.853 54 S HN 0.375 nan 8.310 nan 0.000 0.458 55 H N 0.269 119.312 119.070 -0.045 0.000 2.319 55 H HA -0.095 4.466 4.556 0.008 0.000 0.299 55 H C 0.839 176.170 175.328 0.005 0.000 1.092 55 H CA 1.777 57.785 56.048 -0.066 0.000 1.302 55 H CB -0.224 29.470 29.762 -0.113 0.000 1.373 55 H HN 0.375 nan 8.280 nan 0.000 0.497 56 Y N -0.022 120.400 120.300 0.202 0.000 2.532 56 Y HA 0.393 4.947 4.550 0.008 0.000 0.283 56 Y C 2.054 178.169 175.900 0.357 0.000 1.181 56 Y CA 0.117 58.402 58.100 0.307 0.000 1.256 56 Y CB -0.562 38.188 38.460 0.483 0.000 1.112 56 Y HN 0.395 nan 8.280 nan 0.000 0.521 57 A N 0.824 123.828 122.820 0.305 0.000 1.903 57 A HA -0.336 3.989 4.320 0.009 0.000 0.219 57 A C 2.203 179.770 177.584 -0.029 0.000 1.191 57 A CA 2.290 54.401 52.037 0.123 0.000 0.638 57 A CB -0.621 18.408 19.000 0.048 0.000 0.823 57 A HN 0.659 nan 8.150 nan 0.000 0.451 58 E N -1.188 118.972 120.200 -0.065 0.000 2.273 58 E HA -0.255 4.100 4.350 0.009 0.000 0.198 58 E C 1.152 177.608 176.600 -0.241 0.000 1.002 58 E CA 1.551 57.841 56.400 -0.183 0.000 0.828 58 E CB -0.519 29.032 29.700 -0.249 0.000 0.747 58 E HN 0.777 nan 8.360 nan 0.000 0.491 59 H N 1.038 120.136 119.070 0.047 0.000 2.529 59 H HA 0.121 4.683 4.556 0.009 0.000 0.277 59 H C 1.441 176.502 175.328 -0.446 0.000 1.004 59 H CA 0.910 56.936 56.048 -0.038 0.000 1.167 59 H CB 0.268 30.183 29.762 0.254 0.000 1.445 59 H HN 0.405 nan 8.280 nan 0.000 0.554 60 K N 1.137 121.107 120.400 -0.715 0.000 2.218 60 K HA -0.174 4.151 4.320 0.009 0.000 0.205 60 K C 0.873 177.079 176.600 -0.657 0.000 1.046 60 K CA 1.618 57.126 56.287 -1.299 0.000 0.933 60 K CB -0.041 31.906 32.500 -0.922 0.000 0.728 60 K HN 0.284 nan 8.250 nan 0.000 0.454 61 E N 0.554 120.536 120.200 -0.363 0.000 2.474 61 E HA 0.089 4.444 4.350 0.009 0.000 0.195 61 E C -0.166 176.312 176.600 -0.203 0.000 1.039 61 E CA -0.299 55.967 56.400 -0.224 0.000 0.881 61 E CB 0.453 30.063 29.700 -0.150 0.000 0.970 61 E HN 0.253 nan 8.360 nan 0.000 0.486 62 R N 1.593 121.916 120.500 -0.294 0.000 2.459 62 R HA 0.126 4.472 4.340 0.009 0.000 0.281 62 R C -1.530 174.493 176.300 -0.463 0.000 1.050 62 R CA -1.569 54.276 56.100 -0.426 0.000 1.055 62 R CB 0.380 30.262 30.300 -0.697 0.000 1.045 62 R HN -0.073 nan 8.270 nan 0.000 0.495 63 P HA -0.183 nan 4.420 nan 0.000 0.219 63 P C 0.674 177.921 177.300 -0.088 0.000 1.146 63 P CA 1.542 64.558 63.100 -0.140 0.000 0.808 63 P CB 0.028 31.719 31.700 -0.015 0.000 0.779 64 F N -3.663 116.311 119.950 0.039 0.000 2.776 64 F HA 0.261 4.794 4.527 0.010 0.000 0.300 64 F C 1.986 177.798 175.800 0.020 0.000 1.116 64 F CA -0.846 57.152 58.000 -0.003 0.000 1.375 64 F CB -1.618 37.340 39.000 -0.071 0.000 1.109 64 F HN -0.266 nan 8.300 nan 0.000 0.585 65 F N 2.529 122.303 119.950 -0.293 0.000 2.091 65 F HA -0.002 4.530 4.527 0.009 0.000 0.299 65 F C 2.365 178.162 175.800 -0.004 0.000 1.103 65 F CA 1.681 59.611 58.000 -0.117 0.000 1.228 65 F CB -0.844 38.072 39.000 -0.140 0.000 0.984 65 F HN 0.089 nan 8.300 nan 0.000 0.477 66 G N -0.466 108.351 108.800 0.029 0.000 2.491 66 G HA2 -0.260 3.705 3.960 0.009 0.000 0.218 66 G HA3 -0.260 3.705 3.960 0.009 0.000 0.218 66 G C 1.923 176.780 174.900 -0.072 0.000 1.180 66 G CA 0.786 45.856 45.100 -0.049 0.000 0.774 66 G HN 0.631 nan 8.290 nan 0.000 0.562 67 G N 0.264 109.062 108.800 -0.003 0.000 2.422 67 G HA2 -0.046 3.920 3.960 0.009 0.000 0.218 67 G HA3 -0.046 3.920 3.960 0.009 0.000 0.218 67 G C 1.719 176.644 174.900 0.042 0.000 1.140 67 G CA 0.917 46.034 45.100 0.028 0.000 0.775 67 G HN 0.370 nan 8.290 nan 0.000 0.545 68 L N 0.781 121.995 121.223 -0.015 0.000 1.994 68 L HA -0.004 4.341 4.340 0.009 0.000 0.208 68 L C 2.969 179.837 176.870 -0.004 0.000 1.071 68 L CA 1.435 56.248 54.840 -0.046 0.000 0.745 68 L CB -0.643 41.284 42.059 -0.219 0.000 0.892 68 L HN 0.085 nan 8.230 nan 0.000 0.431 69 V N -1.298 118.512 119.914 -0.173 0.000 2.343 69 V HA -0.256 3.870 4.120 0.009 0.000 0.247 69 V C 2.611 178.694 176.094 -0.017 0.000 1.051 69 V CA 1.807 64.037 62.300 -0.117 0.000 1.036 69 V CB -0.519 31.069 31.823 -0.391 0.000 0.654 69 V HN 0.465 nan 8.190 nan 0.000 0.451 70 S N -0.597 115.096 115.700 -0.012 0.000 2.368 70 S HA -0.180 4.296 4.470 0.009 0.000 0.225 70 S C 1.785 176.435 174.600 0.084 0.000 1.030 70 S CA 1.814 60.034 58.200 0.032 0.000 0.999 70 S CB -0.394 62.832 63.200 0.044 0.000 0.844 70 S HN 0.600 nan 8.310 nan 0.000 0.459 71 F N 1.677 121.632 119.950 0.008 0.000 2.146 71 F HA 0.069 4.600 4.527 0.007 0.000 0.298 71 F C 1.888 177.726 175.800 0.065 0.000 1.096 71 F CA 0.882 58.901 58.000 0.033 0.000 1.275 71 F CB -0.329 38.690 39.000 0.032 0.000 1.008 71 F HN 0.130 nan 8.300 nan 0.000 0.480 72 I N 0.008 120.591 120.570 0.022 0.000 2.614 72 I HA -0.229 3.946 4.170 0.009 0.000 0.258 72 I C 1.789 177.865 176.117 -0.069 0.000 1.189 72 I CA 1.736 63.030 61.300 -0.010 0.000 1.462 72 I CB -0.281 37.880 38.000 0.268 0.000 1.092 72 I HN 0.356 nan 8.210 nan 0.000 0.442 73 T N -3.321 111.195 114.554 -0.064 0.000 3.107 73 T HA 0.051 4.406 4.350 0.009 0.000 0.249 73 T C 1.693 176.333 174.700 -0.099 0.000 1.096 73 T CA 0.461 62.522 62.100 -0.065 0.000 1.012 73 T CB -0.239 68.604 68.868 -0.041 0.000 0.977 73 T HN 0.397 nan 8.240 nan 0.000 0.527 74 S N 0.201 115.798 115.700 -0.171 0.000 2.527 74 S HA 0.485 4.960 4.470 0.009 0.000 0.222 74 S C 1.050 175.558 174.600 -0.152 0.000 0.985 74 S CA 0.112 58.219 58.200 -0.155 0.000 0.921 74 S CB -0.162 62.935 63.200 -0.170 0.000 0.772 74 S HN 0.867 nan 8.310 nan 0.000 0.529 75 G N 0.937 109.629 108.800 -0.181 0.000 2.606 75 G HA2 0.551 4.516 3.960 0.009 0.000 0.300 75 G HA3 0.551 4.516 3.960 0.009 0.000 0.300 75 G C -3.474 171.368 174.900 -0.097 0.000 1.360 75 G CA -1.237 43.788 45.100 -0.124 0.000 0.783 75 G HN 0.066 nan 8.290 nan 0.000 0.484 76 P HA 0.388 nan 4.420 nan 0.000 0.269 76 P C -0.669 176.614 177.300 -0.028 0.000 1.215 76 P CA -0.039 63.041 63.100 -0.032 0.000 0.780 76 P CB 1.685 33.372 31.700 -0.022 0.000 0.898 77 V N 2.712 122.628 119.914 0.003 0.000 2.789 77 V HA 0.237 4.362 4.120 0.009 0.000 0.311 77 V C -0.028 176.066 176.094 -0.000 0.000 1.073 77 V CA -0.818 61.486 62.300 0.008 0.000 0.921 77 V CB 2.626 34.488 31.823 0.065 0.000 1.009 77 V HN 0.236 nan 8.190 nan 0.000 0.426 78 V N 3.975 123.869 119.914 -0.033 0.000 2.328 78 V HA 0.691 4.816 4.120 0.009 0.000 0.278 78 V C 0.435 176.468 176.094 -0.102 0.000 1.021 78 V CA -0.433 61.846 62.300 -0.036 0.000 0.838 78 V CB 1.359 33.171 31.823 -0.019 0.000 0.999 78 V HN 0.977 nan 8.190 nan 0.000 0.447 79 A N 7.904 130.679 122.820 -0.075 0.000 2.301 79 A HA 0.972 5.297 4.320 0.009 0.000 0.312 79 A C -0.235 177.405 177.584 0.094 0.000 1.182 79 A CA -0.475 51.491 52.037 -0.118 0.000 0.826 79 A CB 0.777 19.770 19.000 -0.012 0.000 1.134 79 A HN 0.958 nan 8.150 nan 0.000 0.501 80 M N 1.079 120.617 119.600 -0.103 0.000 2.569 80 M HA 0.746 5.232 4.480 0.009 0.000 0.279 80 M C -1.905 174.223 176.300 -0.286 0.000 1.253 80 M CA -0.827 54.396 55.300 -0.129 0.000 0.867 80 M CB 1.967 34.433 32.600 -0.224 0.000 1.727 80 M HN 0.208 nan 8.290 nan 0.000 0.467 81 V N 2.038 121.687 119.914 -0.441 0.000 2.483 81 V HA 0.603 4.728 4.120 0.009 0.000 0.297 81 V C -1.408 174.409 176.094 -0.462 0.000 1.027 81 V CA -0.289 61.790 62.300 -0.368 0.000 0.855 81 V CB 1.775 33.332 31.823 -0.444 0.000 0.995 81 V HN 0.738 nan 8.190 nan 0.000 0.424 82 F N 2.412 122.228 119.950 -0.224 0.000 2.492 82 F HA 0.614 5.147 4.527 0.010 0.000 0.327 82 F C 0.302 176.005 175.800 -0.163 0.000 1.079 82 F CA -0.470 57.425 58.000 -0.177 0.000 0.967 82 F CB 1.925 40.779 39.000 -0.242 0.000 1.169 82 F HN 0.503 nan 8.300 nan 0.000 0.472 83 E N 1.456 121.745 120.200 0.147 0.000 2.222 83 E HA 0.731 5.086 4.350 0.009 0.000 0.267 83 E C -0.676 176.074 176.600 0.250 0.000 0.884 83 E CA -0.677 55.782 56.400 0.098 0.000 0.764 83 E CB 2.038 31.773 29.700 0.059 0.000 1.169 83 E HN 0.852 nan 8.360 nan 0.000 0.413 84 G N 2.731 111.655 108.800 0.207 0.000 2.316 84 G HA2 0.043 4.009 3.960 0.009 0.000 0.296 84 G HA3 0.043 4.009 3.960 0.009 0.000 0.296 84 G C -1.521 173.569 174.900 0.317 0.000 1.399 84 G CA -1.017 44.353 45.100 0.450 0.000 0.833 84 G HN 0.504 nan 8.290 nan 0.000 0.565 85 K N 0.135 120.790 120.400 0.425 0.000 2.447 85 K HA 0.426 4.751 4.320 0.009 0.000 0.281 85 K C 1.315 178.092 176.600 0.296 0.000 1.031 85 K CA 1.046 57.506 56.287 0.288 0.000 1.019 85 K CB 0.079 32.791 32.500 0.353 0.000 0.918 85 K HN 2.119 nan 8.250 nan 0.000 0.476 86 G N 2.991 111.884 108.800 0.155 0.000 2.258 86 G HA2 -0.281 3.685 3.960 0.009 0.000 0.274 86 G HA3 -0.281 3.685 3.960 0.009 0.000 0.274 86 G C 0.598 175.541 174.900 0.072 0.000 1.021 86 G CA 0.426 45.596 45.100 0.117 0.000 0.798 86 G HN 0.581 nan 8.290 nan 0.000 0.507 87 V N -0.602 119.268 119.914 -0.075 0.000 2.407 87 V HA -0.188 3.937 4.120 0.009 0.000 0.248 87 V C 2.754 178.682 176.094 -0.278 0.000 1.055 87 V CA 2.742 64.754 62.300 -0.481 0.000 1.049 87 V CB -0.133 31.243 31.823 -0.746 0.000 0.662 87 V HN 0.419 nan 8.190 nan 0.000 0.455 88 V N 0.519 120.356 119.914 -0.128 0.000 2.261 88 V HA -0.230 3.896 4.120 0.009 0.000 0.246 88 V C 2.799 178.874 176.094 -0.031 0.000 1.047 88 V CA 2.344 64.602 62.300 -0.071 0.000 1.015 88 V CB -1.287 30.522 31.823 -0.024 0.000 0.642 88 V HN 0.640 nan 8.190 nan 0.000 0.446 89 A N -1.025 121.796 122.820 0.002 0.000 1.930 89 A HA -0.193 4.132 4.320 0.009 0.000 0.217 89 A C 2.537 180.152 177.584 0.051 0.000 1.175 89 A CA 2.042 54.096 52.037 0.028 0.000 0.627 89 A CB -0.700 18.323 19.000 0.038 0.000 0.815 89 A HN 0.468 nan 8.150 nan 0.000 0.443 90 S N -0.316 115.433 115.700 0.081 0.000 2.368 90 S HA -0.030 4.446 4.470 0.009 0.000 0.224 90 S C 2.195 176.894 174.600 0.166 0.000 1.029 90 S CA 1.495 59.791 58.200 0.160 0.000 0.988 90 S CB -0.458 62.953 63.200 0.352 0.000 0.838 90 S HN 0.795 nan 8.310 nan 0.000 0.462 91 A N 2.113 125.000 122.820 0.111 0.000 1.933 91 A HA -0.072 4.253 4.320 0.009 0.000 0.218 91 A C 2.237 179.902 177.584 0.136 0.000 1.175 91 A CA 1.139 53.295 52.037 0.198 0.000 0.628 91 A CB -0.523 18.451 19.000 -0.043 0.000 0.814 91 A HN 0.432 nan 8.150 nan 0.000 0.444 92 R N -1.053 119.481 120.500 0.057 0.000 2.075 92 R HA -0.061 4.284 4.340 0.009 0.000 0.232 92 R C 2.027 178.355 176.300 0.046 0.000 1.126 92 R CA 1.242 57.364 56.100 0.038 0.000 0.963 92 R CB -1.302 29.011 30.300 0.021 0.000 0.858 92 R HN 0.515 nan 8.270 nan 0.000 0.435 93 L N 0.849 122.101 121.223 0.050 0.000 2.079 93 L HA -0.081 4.264 4.340 0.009 0.000 0.210 93 L C 2.214 179.097 176.870 0.021 0.000 1.081 93 L CA 1.622 56.482 54.840 0.033 0.000 0.752 93 L CB -0.321 41.760 42.059 0.036 0.000 0.896 93 L HN 0.117 nan 8.230 nan 0.000 0.433 94 M N -1.798 117.823 119.600 0.035 0.000 2.319 94 M HA -0.143 4.342 4.480 0.009 0.000 0.265 94 M C 2.102 178.406 176.300 0.006 0.000 1.068 94 M CA 1.433 56.720 55.300 -0.022 0.000 1.118 94 M CB -0.170 32.363 32.600 -0.112 0.000 1.395 94 M HN 0.226 nan 8.290 nan 0.000 0.435 95 I N -0.501 120.108 120.570 0.065 0.000 2.333 95 I HA -0.025 4.150 4.170 0.009 0.000 0.246 95 I C 1.469 177.609 176.117 0.038 0.000 1.106 95 I CA 1.034 62.376 61.300 0.071 0.000 1.411 95 I CB -0.180 37.864 38.000 0.072 0.000 1.082 95 I HN 0.499 nan 8.210 nan 0.000 0.420 96 G N 0.255 109.068 108.800 0.022 0.000 2.395 96 G HA2 -0.111 3.855 3.960 0.009 0.000 0.201 96 G HA3 -0.111 3.855 3.960 0.009 0.000 0.201 96 G C -0.529 174.378 174.900 0.011 0.000 1.206 96 G CA -0.234 44.871 45.100 0.009 0.000 1.210 96 G HN 0.401 nan 8.290 nan 0.000 0.557 97 V N -3.185 116.733 119.914 0.006 0.000 3.155 97 V HA 0.846 4.971 4.120 0.009 0.000 0.313 97 V C 1.531 177.624 176.094 -0.001 0.000 1.162 97 V CA 0.803 63.105 62.300 0.005 0.000 1.048 97 V CB 0.833 32.656 31.823 0.000 0.000 1.092 97 V HN 1.344 nan 8.190 nan 0.000 0.447 98 T N 1.006 115.555 114.554 -0.007 0.000 2.653 98 T HA -0.173 4.182 4.350 0.009 0.000 0.268 98 T C 0.956 175.630 174.700 -0.043 0.000 1.035 98 T CA 2.546 64.628 62.100 -0.030 0.000 1.154 98 T CB -0.519 68.317 68.868 -0.053 0.000 0.862 98 T HN 0.833 nan 8.240 nan 0.000 0.441 99 N N 1.804 120.481 118.700 -0.037 0.000 2.406 99 N HA 0.164 4.909 4.740 0.009 0.000 0.251 99 N C -2.229 173.268 175.510 -0.023 0.000 1.069 99 N CA -2.399 50.628 53.050 -0.038 0.000 0.947 99 N CB 1.646 40.112 38.487 -0.035 0.000 1.111 99 N HN -0.058 nan 8.380 nan 0.000 0.497 100 P HA -0.076 nan 4.420 nan 0.000 0.218 100 P C 1.270 178.561 177.300 -0.015 0.000 1.148 100 P CA 1.003 64.098 63.100 -0.008 0.000 0.822 100 P CB 0.319 32.020 31.700 0.001 0.000 0.784 101 L N -1.466 119.746 121.223 -0.019 0.000 2.275 101 L HA -0.070 4.275 4.340 0.009 0.000 0.215 101 L C 2.135 178.993 176.870 -0.021 0.000 1.119 101 L CA 1.210 56.038 54.840 -0.020 0.000 0.790 101 L CB -0.758 41.289 42.059 -0.019 0.000 0.919 101 L HN -0.035 nan 8.230 nan 0.000 0.443 102 A N -1.456 121.353 122.820 -0.019 0.000 2.308 102 A HA 0.157 4.482 4.320 0.009 0.000 0.217 102 A C 1.053 178.626 177.584 -0.018 0.000 1.216 102 A CA -0.082 51.944 52.037 -0.018 0.000 0.864 102 A CB 0.015 19.006 19.000 -0.015 0.000 0.902 102 A HN 0.224 nan 8.150 nan 0.000 0.499 103 S N 0.875 116.563 115.700 -0.020 0.000 2.545 103 S HA 0.535 5.010 4.470 0.009 0.000 0.275 103 S C 0.516 175.097 174.600 -0.032 0.000 1.299 103 S CA -0.139 58.049 58.200 -0.021 0.000 1.048 103 S CB 1.168 64.358 63.200 -0.016 0.000 0.938 103 S HN 0.640 nan 8.310 nan 0.000 0.496 104 A N 4.457 127.257 122.820 -0.033 0.000 2.425 104 A HA 0.464 4.789 4.320 0.009 0.000 0.249 104 A C -2.488 175.059 177.584 -0.062 0.000 1.084 104 A CA -1.370 50.641 52.037 -0.042 0.000 0.781 104 A CB -0.498 18.481 19.000 -0.036 0.000 1.019 104 A HN 0.477 nan 8.150 nan 0.000 0.490 105 P HA 0.299 nan 4.420 nan 0.000 0.264 105 P C 1.021 178.264 177.300 -0.096 0.000 1.193 105 P CA 1.769 64.812 63.100 -0.095 0.000 0.763 105 P CB 0.820 32.472 31.700 -0.081 0.000 0.810 106 G N 1.777 110.502 108.800 -0.124 0.000 2.352 106 G HA2 -0.188 3.778 3.960 0.009 0.000 0.204 106 G HA3 -0.188 3.778 3.960 0.009 0.000 0.204 106 G C 0.346 175.182 174.900 -0.108 0.000 1.004 106 G CA 0.185 45.218 45.100 -0.111 0.000 0.648 106 G HN 0.745 nan 8.290 nan 0.000 0.491 107 S N 0.295 115.939 115.700 -0.093 0.000 2.652 107 S HA 0.725 5.200 4.470 0.009 0.000 0.270 107 S C 1.572 176.136 174.600 -0.060 0.000 1.243 107 S CA -0.133 58.028 58.200 -0.065 0.000 0.999 107 S CB 1.648 64.825 63.200 -0.037 0.000 0.973 107 S HN 0.342 nan 8.310 nan 0.000 0.544 108 I N 0.852 121.428 120.570 0.011 0.000 2.142 108 I HA -0.172 4.004 4.170 0.009 0.000 0.240 108 I C 2.913 179.113 176.117 0.138 0.000 1.078 108 I CA 1.387 62.764 61.300 0.129 0.000 1.343 108 I CB -0.346 37.758 38.000 0.174 0.000 1.046 108 I HN 0.677 nan 8.210 nan 0.000 0.405 109 R N 0.584 121.134 120.500 0.082 0.000 2.115 109 R HA -0.056 4.289 4.340 0.009 0.000 0.230 109 R C 2.393 178.698 176.300 0.009 0.000 1.111 109 R CA 1.174 57.315 56.100 0.068 0.000 0.976 109 R CB -0.580 29.747 30.300 0.045 0.000 0.870 109 R HN 0.459 nan 8.270 nan 0.000 0.445 110 G N 0.992 109.770 108.800 -0.036 0.000 2.408 110 G HA2 -0.225 3.740 3.960 0.009 0.000 0.217 110 G HA3 -0.225 3.740 3.960 0.009 0.000 0.217 110 G C 0.843 175.657 174.900 -0.144 0.000 1.150 110 G CA 0.801 45.856 45.100 -0.075 0.000 0.776 110 G HN 0.200 nan 8.290 nan 0.000 0.542 111 D N -0.377 119.863 120.400 -0.267 0.000 2.271 111 D HA 0.078 4.723 4.640 0.009 0.000 0.206 111 D C 1.326 177.269 176.300 -0.596 0.000 0.967 111 D CA 0.501 54.178 54.000 -0.538 0.000 0.867 111 D CB 0.041 40.277 40.800 -0.940 0.000 0.960 111 D HN 0.402 nan 8.370 nan 0.000 0.509 112 F N -0.187 119.760 119.950 -0.006 0.000 2.767 112 F HA 0.364 4.881 4.527 -0.016 0.000 0.323 112 F C 1.279 177.079 175.800 -0.000 0.000 1.091 112 F CA -0.452 57.548 58.000 -0.000 0.000 1.192 112 F CB 0.700 39.704 39.000 0.007 0.000 1.056 112 F HN -0.230 nan 8.300 nan 0.000 0.571 113 G N 0.078 108.959 108.800 0.134 0.000 2.453 113 G HA2 0.528 4.494 3.960 0.009 0.000 0.323 113 G HA3 0.528 4.494 3.960 0.009 0.000 0.323 113 G C 0.200 175.119 174.900 0.032 0.000 1.198 113 G CA -0.091 45.058 45.100 0.082 0.000 0.959 113 G HN 0.003 nan 8.290 nan 0.000 0.482 114 V N -2.629 117.295 119.914 0.016 0.000 3.431 114 V HA 0.342 4.467 4.120 0.009 0.000 0.255 114 V C -0.107 175.976 176.094 -0.018 0.000 1.403 114 V CA 0.473 62.771 62.300 -0.002 0.000 1.101 114 V CB 0.807 32.630 31.823 -0.000 0.000 0.891 114 V HN 0.473 nan 8.190 nan 0.000 0.446 115 D N 0.050 120.432 120.400 -0.029 0.000 2.362 115 D HA 0.425 5.070 4.640 0.009 0.000 0.247 115 D C 0.727 176.987 176.300 -0.067 0.000 1.050 115 D CA 0.106 54.075 54.000 -0.051 0.000 0.839 115 D CB 2.555 43.315 40.800 -0.067 0.000 1.283 115 D HN -0.088 nan 8.370 nan 0.000 0.477 116 V N 3.822 123.689 119.914 -0.078 0.000 2.490 116 V HA -0.056 4.070 4.120 0.009 0.000 0.250 116 V C 1.771 177.786 176.094 -0.131 0.000 1.061 116 V CA 2.587 64.826 62.300 -0.102 0.000 1.064 116 V CB -0.381 31.369 31.823 -0.123 0.000 0.670 116 V HN 0.713 nan 8.190 nan 0.000 0.461 117 G N -0.416 108.296 108.800 -0.146 0.000 2.650 117 G HA2 -0.040 3.925 3.960 0.009 0.000 0.214 117 G HA3 -0.040 3.925 3.960 0.009 0.000 0.214 117 G C 0.973 175.703 174.900 -0.283 0.000 1.136 117 G CA -0.101 44.881 45.100 -0.196 0.000 0.789 117 G HN 0.418 nan 8.290 nan 0.000 0.536 118 R N 0.971 121.346 120.500 -0.209 0.000 2.738 118 R HA 0.132 4.477 4.340 0.009 0.000 0.280 118 R C -0.213 176.055 176.300 -0.053 0.000 1.456 118 R CA -0.408 55.573 56.100 -0.197 0.000 1.612 118 R CB 0.138 30.327 30.300 -0.186 0.000 1.286 118 R HN 0.387 nan 8.270 nan 0.000 0.660 119 N N 0.882 119.575 118.700 -0.012 0.000 2.320 119 N HA 0.072 4.817 4.740 0.009 0.000 0.237 119 N C 0.873 176.433 175.510 0.084 0.000 1.129 119 N CA -0.375 52.695 53.050 0.033 0.000 0.854 119 N CB -0.217 38.278 38.487 0.013 0.000 1.083 119 N HN 0.443 nan 8.380 nan 0.000 0.504 120 I N -2.049 118.584 120.570 0.105 0.000 4.237 120 I HA -0.389 3.787 4.170 0.009 0.000 0.089 120 I C 0.332 176.523 176.117 0.123 0.000 0.547 120 I CA 1.751 63.121 61.300 0.117 0.000 1.130 120 I CB -0.890 37.172 38.000 0.103 0.000 1.005 120 I HN 0.405 nan 8.210 nan 0.000 0.181 121 I N -1.092 119.553 120.570 0.125 0.000 2.994 121 I HA 0.526 4.701 4.170 0.009 0.000 0.306 121 I C -0.765 175.439 176.117 0.144 0.000 1.195 121 I CA -0.743 60.623 61.300 0.110 0.000 1.001 121 I CB 2.161 40.208 38.000 0.079 0.000 1.244 121 I HN 0.202 nan 8.210 nan 0.000 0.437 122 H N 4.002 123.106 119.070 0.056 0.000 2.495 122 H HA 0.802 5.363 4.556 0.009 0.000 0.348 122 H C -0.927 174.412 175.328 0.019 0.000 1.113 122 H CA -0.318 55.800 56.048 0.115 0.000 1.195 122 H CB 2.019 31.905 29.762 0.207 0.000 1.521 122 H HN 0.711 nan 8.280 nan 0.000 0.509 123 G N 2.462 110.754 108.800 -0.848 0.000 2.662 123 G HA2 0.387 4.352 3.960 0.009 0.000 0.302 123 G HA3 0.387 4.352 3.960 0.009 0.000 0.302 123 G C -1.036 173.563 174.900 -0.501 0.000 1.389 123 G CA -0.832 43.958 45.100 -0.517 0.000 0.998 123 G HN 0.705 nan 8.290 nan 0.000 0.502 124 S N 0.461 116.086 115.700 -0.125 0.000 2.563 124 S HA 0.098 4.573 4.470 0.009 0.000 0.284 124 S C 0.975 175.589 174.600 0.024 0.000 1.331 124 S CA 0.436 58.689 58.200 0.088 0.000 1.047 124 S CB 1.087 64.385 63.200 0.164 0.000 0.859 124 S HN 0.815 nan 8.310 nan 0.000 0.514 125 D N -0.527 119.915 120.400 0.070 0.000 2.349 125 D HA 0.109 4.754 4.640 0.009 0.000 0.214 125 D C 0.426 176.753 176.300 0.046 0.000 1.063 125 D CA -0.024 54.008 54.000 0.053 0.000 0.847 125 D CB -0.004 40.842 40.800 0.077 0.000 0.933 125 D HN 0.414 nan 8.370 nan 0.000 0.513 126 S N -2.023 113.707 115.700 0.049 0.000 2.611 126 S HA 0.297 4.772 4.470 0.009 0.000 0.268 126 S C 0.523 175.147 174.600 0.039 0.000 1.156 126 S CA -0.482 57.741 58.200 0.039 0.000 0.817 126 S CB 1.229 64.452 63.200 0.038 0.000 1.122 126 S HN -0.199 nan 8.310 nan 0.000 0.466 127 V N 1.369 121.300 119.914 0.029 0.000 2.407 127 V HA -0.115 4.010 4.120 0.009 0.000 0.248 127 V C 2.451 178.565 176.094 0.033 0.000 1.055 127 V CA 2.486 64.802 62.300 0.027 0.000 1.049 127 V CB -1.220 30.614 31.823 0.019 0.000 0.662 127 V HN 0.901 nan 8.190 nan 0.000 0.455 128 E N 0.863 121.082 120.200 0.031 0.000 2.072 128 E HA -0.152 4.203 4.350 0.009 0.000 0.191 128 E C 2.427 179.051 176.600 0.040 0.000 0.985 128 E CA 1.583 58.001 56.400 0.030 0.000 0.801 128 E CB -0.452 29.263 29.700 0.024 0.000 0.750 128 E HN 0.745 nan 8.360 nan 0.000 0.452 129 S N 0.193 115.923 115.700 0.051 0.000 2.428 129 S HA 0.059 4.534 4.470 0.009 0.000 0.230 129 S C 2.156 176.816 174.600 0.100 0.000 1.014 129 S CA 0.635 58.876 58.200 0.068 0.000 0.957 129 S CB -0.127 63.121 63.200 0.080 0.000 0.784 129 S HN 0.252 nan 8.310 nan 0.000 0.499 130 A N 3.163 126.043 122.820 0.100 0.000 1.877 130 A HA -0.090 4.235 4.320 0.009 0.000 0.216 130 A C 2.153 179.798 177.584 0.101 0.000 1.186 130 A CA 1.641 53.754 52.037 0.127 0.000 0.620 130 A CB -0.929 18.122 19.000 0.086 0.000 0.822 130 A HN 0.547 nan 8.150 nan 0.000 0.443 131 N N -0.458 118.280 118.700 0.064 0.000 2.166 131 N HA -0.159 4.587 4.740 0.009 0.000 0.186 131 N C 1.823 177.361 175.510 0.047 0.000 1.019 131 N CA 1.421 54.499 53.050 0.048 0.000 0.856 131 N CB -0.475 38.031 38.487 0.032 0.000 0.993 131 N HN 0.646 nan 8.380 nan 0.000 0.426 132 R N 1.327 121.854 120.500 0.046 0.000 2.062 132 R HA -0.031 4.314 4.340 0.009 0.000 0.229 132 R C 1.584 177.908 176.300 0.040 0.000 1.128 132 R CA 1.199 57.320 56.100 0.035 0.000 0.960 132 R CB 0.044 30.360 30.300 0.028 0.000 0.855 132 R HN 0.270 nan 8.270 nan 0.000 0.432 133 E N 0.421 120.651 120.200 0.050 0.000 2.072 133 E HA -0.169 4.186 4.350 0.009 0.000 0.191 133 E C 2.094 178.641 176.600 -0.088 0.000 0.985 133 E CA 1.435 57.831 56.400 -0.007 0.000 0.801 133 E CB -0.109 29.581 29.700 -0.016 0.000 0.750 133 E HN 0.387 nan 8.360 nan 0.000 0.452 134 I N 1.275 121.857 120.570 0.020 0.000 2.163 134 I HA -0.301 3.875 4.170 0.009 0.000 0.243 134 I C 2.523 178.744 176.117 0.173 0.000 1.085 134 I CA 1.131 62.514 61.300 0.139 0.000 1.347 134 I CB -0.328 37.742 38.000 0.118 0.000 1.044 134 I HN 0.098 nan 8.210 nan 0.000 0.408 135 A N 0.180 123.058 122.820 0.096 0.000 2.015 135 A HA -0.162 4.163 4.320 0.009 0.000 0.219 135 A C 2.205 179.818 177.584 0.047 0.000 1.163 135 A CA 1.249 53.331 52.037 0.075 0.000 0.646 135 A CB -0.538 18.486 19.000 0.039 0.000 0.806 135 A HN 0.374 nan 8.150 nan 0.000 0.448 136 L N -2.266 118.972 121.223 0.026 0.000 2.095 136 L HA 0.018 4.363 4.340 0.009 0.000 0.204 136 L C 1.992 178.758 176.870 -0.174 0.000 1.080 136 L CA 1.639 56.427 54.840 -0.087 0.000 0.759 136 L CB -0.391 41.603 42.059 -0.107 0.000 0.914 136 L HN 0.583 nan 8.230 nan 0.000 0.439 137 W N -1.973 119.188 121.300 -0.231 0.000 2.640 137 W HA 0.174 4.841 4.660 0.012 0.000 0.268 137 W C 0.360 176.665 176.519 -0.356 0.000 1.263 137 W CA -0.215 56.943 57.345 -0.310 0.000 1.344 137 W CB -0.026 29.183 29.460 -0.419 0.000 1.093 137 W HN -0.165 nan 8.180 nan 0.000 0.603 138 F N 0.640 120.675 119.950 0.143 0.000 2.546 138 F HA 0.399 4.930 4.527 0.007 0.000 0.320 138 F C 0.382 176.207 175.800 0.041 0.000 1.076 138 F CA -1.446 56.613 58.000 0.097 0.000 0.928 138 F CB 1.307 40.368 39.000 0.102 0.000 1.189 138 F HN -0.547 nan 8.300 nan 0.000 0.465 139 K N 3.021 123.550 120.400 0.216 0.000 2.098 139 K HA 0.301 4.626 4.320 0.009 0.000 0.261 139 K C -1.944 174.738 176.600 0.136 0.000 0.987 139 K CA -1.467 54.892 56.287 0.121 0.000 0.916 139 K CB 0.904 33.446 32.500 0.069 0.000 1.039 139 K HN 0.209 nan 8.250 nan 0.000 0.455 140 P HA -0.255 nan 4.420 nan 0.000 0.216 140 P C 0.709 178.039 177.300 0.049 0.000 1.150 140 P CA 1.286 64.420 63.100 0.057 0.000 0.843 140 P CB 0.181 31.902 31.700 0.035 0.000 0.787 141 E N 0.263 120.494 120.200 0.052 0.000 2.418 141 E HA -0.165 4.190 4.350 0.009 0.000 0.197 141 E C 1.087 177.721 176.600 0.057 0.000 1.026 141 E CA 1.016 57.441 56.400 0.043 0.000 0.862 141 E CB -0.767 28.954 29.700 0.034 0.000 0.799 141 E HN 0.421 nan 8.360 nan 0.000 0.518 142 E N 0.586 120.846 120.200 0.101 0.000 2.489 142 E HA 0.195 4.550 4.350 0.009 0.000 0.193 142 E C 0.140 176.787 176.600 0.078 0.000 1.057 142 E CA -0.052 56.437 56.400 0.148 0.000 0.866 142 E CB 0.318 30.205 29.700 0.312 0.000 0.916 142 E HN 0.220 nan 8.360 nan 0.000 0.500 143 L N 1.614 122.844 121.223 0.011 0.000 2.329 143 L HA 0.369 4.714 4.340 0.009 0.000 0.279 143 L C -0.092 176.745 176.870 -0.055 0.000 1.014 143 L CA -0.835 53.956 54.840 -0.083 0.000 0.814 143 L CB 1.707 43.702 42.059 -0.107 0.000 1.257 143 L HN -0.057 nan 8.230 nan 0.000 0.424 144 L N 1.994 123.172 121.223 -0.074 0.000 2.490 144 L HA 0.070 4.415 4.340 0.009 0.000 0.274 144 L C 1.373 178.221 176.870 -0.037 0.000 1.201 144 L CA 0.098 54.910 54.840 -0.046 0.000 0.869 144 L CB 1.028 43.058 42.059 -0.049 0.000 1.123 144 L HN 0.829 nan 8.230 nan 0.000 0.484 145 T N -1.233 113.309 114.554 -0.021 0.000 3.021 145 T HA -0.006 4.349 4.350 0.009 0.000 0.245 145 T C 0.486 175.179 174.700 -0.012 0.000 1.028 145 T CA -0.110 61.981 62.100 -0.016 0.000 1.139 145 T CB -0.093 68.769 68.868 -0.009 0.000 0.884 145 T HN 0.649 nan 8.240 nan 0.000 0.457 146 E N 2.098 122.294 120.200 -0.008 0.000 2.055 146 E HA 0.554 4.909 4.350 0.009 0.000 0.274 146 E C -1.084 175.517 176.600 0.002 0.000 0.949 146 E CA -0.857 55.542 56.400 -0.002 0.000 0.775 146 E CB 1.336 31.037 29.700 0.001 0.000 1.097 146 E HN 0.076 nan 8.360 nan 0.000 0.404 147 V N 3.565 123.482 119.914 0.005 0.000 2.567 147 V HA 0.331 4.456 4.120 0.009 0.000 0.289 147 V C -0.140 175.974 176.094 0.033 0.000 1.049 147 V CA -0.681 61.631 62.300 0.019 0.000 0.969 147 V CB 1.409 33.247 31.823 0.024 0.000 0.995 147 V HN 0.612 nan 8.190 nan 0.000 0.471 148 K N 5.799 126.227 120.400 0.047 0.000 2.675 148 K HA 0.498 4.823 4.320 0.009 0.000 0.224 148 K C -2.242 174.407 176.600 0.083 0.000 1.003 148 K CA -1.340 54.981 56.287 0.057 0.000 1.034 148 K CB 0.981 33.505 32.500 0.040 0.000 1.218 148 K HN 0.546 nan 8.250 nan 0.000 0.507 149 P HA 0.281 nan 4.420 nan 0.000 0.306 149 P C -0.786 176.583 177.300 0.116 0.000 1.309 149 P CA -0.696 62.497 63.100 0.155 0.000 0.759 149 P CB 0.641 32.519 31.700 0.297 0.000 1.314 150 N N 1.102 119.850 118.700 0.081 0.000 2.458 150 N HA 0.106 4.851 4.740 0.009 0.000 0.270 150 N C -1.576 173.965 175.510 0.052 0.000 1.102 150 N CA -1.658 51.414 53.050 0.037 0.000 0.967 150 N CB 0.869 39.347 38.487 -0.015 0.000 1.078 150 N HN 0.201 nan 8.380 nan 0.000 0.471 151 P HA 0.009 nan 4.420 nan 0.000 0.242 151 P C 0.211 177.528 177.300 0.028 0.000 1.197 151 P CA 0.535 63.679 63.100 0.072 0.000 0.765 151 P CB 0.519 32.254 31.700 0.057 0.000 0.936 152 N N -0.389 118.305 118.700 -0.009 0.000 2.467 152 N HA 0.079 4.824 4.740 0.009 0.000 0.184 152 N C 1.594 177.048 175.510 -0.093 0.000 1.106 152 N CA 0.431 53.458 53.050 -0.038 0.000 0.892 152 N CB -0.009 38.455 38.487 -0.039 0.000 0.969 152 N HN 0.291 nan 8.380 nan 0.000 0.454 153 L N -0.985 120.150 121.223 -0.147 0.000 2.316 153 L HA 0.126 4.472 4.340 0.009 0.000 0.207 153 L C -0.250 176.333 176.870 -0.479 0.000 1.070 153 L CA 0.515 55.139 54.840 -0.360 0.000 0.820 153 L CB 0.156 41.899 42.059 -0.528 0.000 0.992 153 L HN -0.022 nan 8.230 nan 0.000 0.466 154 Y N -0.243 120.056 120.300 -0.002 0.000 2.429 154 Y HA 0.345 4.902 4.550 0.011 0.000 0.342 154 Y C 0.307 176.210 175.900 0.005 0.000 1.004 154 Y CA -1.368 56.736 58.100 0.006 0.000 1.075 154 Y CB 1.262 39.733 38.460 0.018 0.000 1.214 154 Y HN -0.091 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.308 120.200 0.180 0.000 2.725 155 E HA 0.000 4.355 4.350 0.009 0.000 0.291 155 E CA 0.000 56.459 56.400 0.098 0.000 0.976 155 E CB 0.000 29.744 29.700 0.074 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440