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 1xf4_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.942 176.000 -0.096 0.000 1.003 1 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 2 V N 3.121 122.912 119.914 -0.206 0.000 2.655 2 V HA 0.499 4.618 4.120 -0.000 0.000 0.300 2 V C 0.225 176.190 176.094 -0.216 0.000 1.044 2 V CA 0.324 62.450 62.300 -0.290 0.000 1.095 2 V CB 1.014 32.352 31.823 -0.809 0.000 0.952 2 V HN 0.828 nan 8.190 nan 0.000 0.485 3 K N 5.137 125.482 120.400 -0.090 0.000 2.525 3 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 3 K C -1.654 174.951 176.600 0.009 0.000 0.934 3 K CA -0.709 55.560 56.287 -0.030 0.000 0.802 3 K CB 2.329 34.816 32.500 -0.022 0.000 1.295 3 K HN 0.445 nan 8.250 nan 0.000 0.433 4 L N 3.449 124.692 121.223 0.034 0.000 2.333 4 L HA 0.516 4.856 4.340 -0.000 0.000 0.280 4 L C -1.071 175.818 176.870 0.032 0.000 1.004 4 L CA -1.060 53.800 54.840 0.034 0.000 0.820 4 L CB 1.175 43.255 42.059 0.036 0.000 1.247 4 L HN 0.294 nan 8.230 nan 0.000 0.416 5 L N 3.557 124.786 121.223 0.009 0.000 2.319 5 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 5 L C -0.143 176.741 176.870 0.023 0.000 1.005 5 L CA 0.079 54.928 54.840 0.015 0.000 0.828 5 L CB 1.531 43.587 42.059 -0.005 0.000 1.227 5 L HN 0.540 nan 8.230 nan 0.000 0.415 6 E N 1.139 121.369 120.200 0.050 0.000 2.250 6 E HA 0.507 4.857 4.350 -0.000 0.000 0.269 6 E C -0.361 176.281 176.600 0.070 0.000 1.018 6 E CA -0.636 55.809 56.400 0.076 0.000 0.873 6 E CB 1.430 31.192 29.700 0.103 0.000 1.134 6 E HN 0.620 nan 8.360 nan 0.000 0.403 7 S N 0.298 116.052 115.700 0.089 0.000 2.614 7 S HA 0.368 4.838 4.470 -0.000 0.000 0.265 7 S C 0.651 175.289 174.600 0.063 0.000 1.303 7 S CA -0.726 57.518 58.200 0.074 0.000 1.000 7 S CB 1.071 64.326 63.200 0.090 0.000 0.935 7 S HN 0.603 nan 8.310 nan 0.000 0.551 8 G N 1.108 109.936 108.800 0.046 0.000 2.664 8 G HA2 0.420 4.380 3.960 -0.000 0.000 0.242 8 G HA3 0.420 4.380 3.960 -0.000 0.000 0.242 8 G C -2.358 172.564 174.900 0.037 0.000 1.225 8 G CA -1.218 43.902 45.100 0.033 0.000 0.849 8 G HN 0.666 nan 8.290 nan 0.000 0.581 9 P HA 0.108 nan 4.420 nan 0.000 0.267 9 P C -0.565 176.755 177.300 0.032 0.000 1.200 9 P CA 0.331 63.447 63.100 0.028 0.000 0.772 9 P CB 0.894 32.598 31.700 0.006 0.000 0.855 10 E N 1.506 121.734 120.200 0.046 0.000 2.212 10 E HA 0.435 4.785 4.350 -0.000 0.000 0.268 10 E C -0.730 175.906 176.600 0.059 0.000 0.902 10 E CA -0.911 55.519 56.400 0.049 0.000 0.779 10 E CB 2.301 32.030 29.700 0.049 0.000 1.172 10 E HN 0.401 nan 8.360 nan 0.000 0.409 11 L N 3.059 124.322 121.223 0.067 0.000 2.318 11 L HA 0.385 4.725 4.340 -0.000 0.000 0.277 11 L C -1.186 175.740 176.870 0.094 0.000 1.008 11 L CA -0.711 54.188 54.840 0.100 0.000 0.846 11 L CB 1.203 43.338 42.059 0.126 0.000 1.220 11 L HN 0.255 nan 8.230 nan 0.000 0.423 12 V N 2.723 122.694 119.914 0.095 0.000 2.667 12 V HA 0.387 4.507 4.120 -0.000 0.000 0.308 12 V C 0.364 176.507 176.094 0.081 0.000 1.048 12 V CA -0.951 61.392 62.300 0.072 0.000 0.928 12 V CB 1.793 33.649 31.823 0.054 0.000 1.004 12 V HN 0.559 nan 8.190 nan 0.000 0.444 13 K N 3.035 123.471 120.400 0.059 0.000 2.355 13 K HA 0.286 4.606 4.320 -0.000 0.000 0.270 13 K C -2.411 174.213 176.600 0.041 0.000 1.003 13 K CA -1.087 55.228 56.287 0.047 0.000 0.957 13 K CB 0.644 33.162 32.500 0.030 0.000 0.939 13 K HN 0.675 nan 8.250 nan 0.000 0.482 14 P HA 0.094 nan 4.420 nan 0.000 0.269 14 P C 0.991 178.303 177.300 0.019 0.000 1.217 14 P CA 0.978 64.096 63.100 0.031 0.000 0.783 14 P CB 0.348 32.063 31.700 0.025 0.000 0.898 15 G N -0.096 108.714 108.800 0.016 0.000 2.302 15 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 15 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 15 G C 0.640 175.541 174.900 0.002 0.000 0.995 15 G CA 0.469 45.573 45.100 0.006 0.000 0.622 15 G HN 0.862 nan 8.290 nan 0.000 0.538 16 A N -0.195 122.628 122.820 0.005 0.000 2.445 16 A HA 0.888 5.208 4.320 -0.000 0.000 0.270 16 A C 0.980 178.560 177.584 -0.006 0.000 1.495 16 A CA 1.145 53.181 52.037 -0.000 0.000 0.840 16 A CB 0.387 19.390 19.000 0.005 0.000 1.472 16 A HN 1.977 nan 8.150 nan 0.000 0.541 17 S N -2.741 112.951 115.700 -0.014 0.000 2.745 17 S HA 0.757 5.227 4.470 -0.000 0.000 0.306 17 S C -0.939 173.643 174.600 -0.031 0.000 1.137 17 S CA -0.336 57.847 58.200 -0.028 0.000 0.900 17 S CB 1.238 64.413 63.200 -0.041 0.000 1.176 17 S HN 1.816 nan 8.310 nan 0.000 0.520 18 V N 0.257 120.138 119.914 -0.054 0.000 2.969 18 V HA 0.752 4.871 4.120 -0.000 0.000 0.304 18 V C -1.865 174.173 176.094 -0.093 0.000 1.192 18 V CA -0.616 61.649 62.300 -0.059 0.000 0.962 18 V CB 2.202 33.996 31.823 -0.049 0.000 1.045 18 V HN 1.131 nan 8.190 nan 0.000 0.428 19 K N 7.149 127.509 120.400 -0.067 0.000 2.502 19 K HA 0.739 5.059 4.320 -0.000 0.000 0.254 19 K C -0.478 176.121 176.600 -0.001 0.000 0.947 19 K CA -0.611 55.638 56.287 -0.063 0.000 0.834 19 K CB 1.441 33.905 32.500 -0.060 0.000 1.112 19 K HN 0.825 nan 8.250 nan 0.000 0.427 20 M N 1.290 120.879 119.600 -0.018 0.000 2.654 20 M HA 0.585 5.064 4.480 -0.000 0.000 0.310 20 M C -0.522 175.885 176.300 0.179 0.000 1.211 20 M CA -0.654 54.690 55.300 0.072 0.000 0.947 20 M CB 1.830 34.465 32.600 0.059 0.000 1.647 20 M HN 0.542 nan 8.290 nan 0.000 0.481 21 S N 0.387 116.207 115.700 0.199 0.000 2.677 21 S HA 0.777 5.247 4.470 -0.000 0.000 0.304 21 S C -1.124 173.560 174.600 0.140 0.000 1.108 21 S CA -0.790 57.456 58.200 0.076 0.000 0.944 21 S CB 1.932 65.134 63.200 0.005 0.000 1.127 21 S HN 1.018 nan 8.310 nan 0.000 0.511 22 c N 1.895 120.502 118.600 0.011 0.000 2.522 22 c HA 0.756 5.326 4.570 -0.000 0.000 0.344 22 c C -0.928 173.109 174.090 -0.088 0.000 1.104 22 c CA -0.484 55.853 56.329 0.013 0.000 1.317 22 c CB 0.175 42.688 42.510 0.006 0.000 1.896 22 c HN 1.083 nan 8.230 nan 0.000 0.443 23 K N 4.506 124.854 120.400 -0.087 0.000 2.240 23 K HA 0.787 5.107 4.320 -0.000 0.000 0.271 23 K C -0.330 176.200 176.600 -0.116 0.000 1.018 23 K CA 0.030 56.230 56.287 -0.145 0.000 0.874 23 K CB 1.248 33.675 32.500 -0.122 0.000 1.098 23 K HN 0.865 nan 8.250 nan 0.000 0.458 24 A N 3.196 125.905 122.820 -0.186 0.000 2.317 24 A HA 0.724 5.044 4.320 -0.000 0.000 0.327 24 A C -0.907 176.542 177.584 -0.226 0.000 1.178 24 A CA -0.393 51.586 52.037 -0.097 0.000 0.817 24 A CB 0.806 19.862 19.000 0.093 0.000 1.189 24 A HN 0.916 nan 8.150 nan 0.000 0.489 25 S N 0.184 115.791 115.700 -0.156 0.000 2.596 25 S HA 0.728 5.198 4.470 -0.000 0.000 0.270 25 S C 0.402 174.939 174.600 -0.105 0.000 1.155 25 S CA 0.143 58.237 58.200 -0.176 0.000 0.827 25 S CB 1.120 64.250 63.200 -0.118 0.000 1.130 25 S HN 2.618 nan 8.310 nan 0.000 0.467 26 G N 0.021 108.757 108.800 -0.105 0.000 2.176 26 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.253 26 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.253 26 G C -0.282 174.631 174.900 0.020 0.000 0.979 26 G CA 0.979 46.051 45.100 -0.047 0.000 0.641 26 G HN 2.169 nan 8.290 nan 0.000 0.530 27 Y N -2.208 118.013 120.300 -0.132 0.000 2.689 27 Y HA 0.678 5.228 4.550 -0.000 0.000 0.333 27 Y C -0.051 175.826 175.900 -0.039 0.000 1.208 27 Y CA -0.816 57.202 58.100 -0.136 0.000 1.055 27 Y CB 0.352 38.621 38.460 -0.319 0.000 1.304 27 Y HN 0.159 nan 8.280 nan 0.000 0.455 28 T N 3.969 118.577 114.554 0.090 0.000 2.775 28 T HA 0.034 4.384 4.350 -0.000 0.000 0.281 28 T C 0.625 175.376 174.700 0.085 0.000 0.908 28 T CA 0.010 62.151 62.100 0.069 0.000 1.123 28 T CB -0.394 68.584 68.868 0.183 0.000 0.879 28 T HN 0.633 nan 8.240 nan 0.000 0.547 29 F N 3.927 123.645 119.950 -0.387 0.000 2.176 29 F HA -0.242 4.284 4.527 -0.000 0.000 0.301 29 F C 2.318 178.202 175.800 0.141 0.000 1.071 29 F CA 2.076 59.914 58.000 -0.271 0.000 1.289 29 F CB -0.541 38.313 39.000 -0.243 0.000 1.028 29 F HN 0.596 nan 8.300 nan 0.000 0.494 30 T N -4.142 110.469 114.554 0.096 0.000 3.081 30 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 30 T C 1.911 176.683 174.700 0.120 0.000 1.100 30 T CA 0.766 62.903 62.100 0.063 0.000 1.038 30 T CB -0.145 68.846 68.868 0.205 0.000 0.962 30 T HN 0.158 nan 8.240 nan 0.000 0.516 31 S N 0.280 116.115 115.700 0.225 0.000 2.496 31 S HA 0.262 4.732 4.470 -0.000 0.000 0.224 31 S C -0.367 174.217 174.600 -0.026 0.000 0.996 31 S CA -0.089 58.182 58.200 0.119 0.000 0.927 31 S CB -0.161 63.171 63.200 0.220 0.000 0.774 31 S HN 0.664 nan 8.310 nan 0.000 0.524 32 Y N 0.335 120.622 120.300 -0.022 0.000 2.462 32 Y HA 0.510 5.060 4.550 -0.000 0.000 0.346 32 Y C 0.107 175.907 175.900 -0.168 0.000 0.976 32 Y CA -1.518 56.517 58.100 -0.107 0.000 1.044 32 Y CB 1.158 39.522 38.460 -0.160 0.000 1.230 32 Y HN -0.118 nan 8.280 nan 0.000 0.455 33 V N 0.706 120.545 119.914 -0.124 0.000 3.133 33 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 33 V C -0.322 175.629 176.094 -0.239 0.000 1.084 33 V CA -0.681 61.474 62.300 -0.242 0.000 1.089 33 V CB 1.328 32.820 31.823 -0.550 0.000 1.073 33 V HN 0.792 nan 8.190 nan 0.000 0.477 34 M N 3.402 122.883 119.600 -0.198 0.000 2.181 34 M HA 0.536 5.016 4.480 -0.000 0.000 0.323 34 M C -0.661 175.532 176.300 -0.178 0.000 1.004 34 M CA -0.191 55.007 55.300 -0.170 0.000 0.941 34 M CB 0.806 33.384 32.600 -0.037 0.000 1.579 34 M HN 0.884 nan 8.290 nan 0.000 0.427 35 H N 2.547 121.532 119.070 -0.143 0.000 2.502 35 H HA 0.415 4.971 4.556 -0.000 0.000 0.338 35 H C -1.402 173.714 175.328 -0.354 0.000 1.155 35 H CA -0.025 56.013 56.048 -0.017 0.000 1.237 35 H CB 1.064 30.854 29.762 0.047 0.000 1.534 35 H HN 0.712 nan 8.280 nan 0.000 0.523 36 W N 0.817 122.163 121.300 0.078 0.000 2.761 36 W HA 0.512 5.172 4.660 -0.000 0.000 0.340 36 W C -0.919 175.586 176.519 -0.023 0.000 1.072 36 W CA -0.499 56.850 57.345 0.007 0.000 1.215 36 W CB 1.666 31.089 29.460 -0.062 0.000 1.420 36 W HN 0.149 nan 8.180 nan 0.000 0.519 37 V N 2.591 122.699 119.914 0.323 0.000 2.817 37 V HA 0.334 4.454 4.120 -0.000 0.000 0.303 37 V C -0.608 175.705 176.094 0.365 0.000 1.151 37 V CA -1.545 60.933 62.300 0.296 0.000 0.929 37 V CB 1.748 33.777 31.823 0.343 0.000 1.030 37 V HN 0.454 nan 8.190 nan 0.000 0.427 38 K N 3.472 124.001 120.400 0.215 0.000 2.164 38 K HA 0.681 5.001 4.320 -0.000 0.000 0.258 38 K C -0.870 175.774 176.600 0.073 0.000 0.951 38 K CA -0.579 55.715 56.287 0.011 0.000 0.844 38 K CB 1.816 34.327 32.500 0.018 0.000 1.099 38 K HN 0.790 nan 8.250 nan 0.000 0.435 39 Q N 4.190 123.961 119.800 -0.049 0.000 2.878 39 Q HA 0.171 4.511 4.340 -0.000 0.000 0.232 39 Q C -1.311 174.673 176.000 -0.027 0.000 0.893 39 Q CA -0.561 55.270 55.803 0.046 0.000 0.742 39 Q CB 1.080 29.929 28.738 0.185 0.000 1.354 39 Q HN 0.507 nan 8.270 nan 0.000 0.466 40 K N 3.637 124.030 120.400 -0.010 0.000 2.485 40 K HA 0.122 4.442 4.320 -0.000 0.000 0.277 40 K C -2.190 174.422 176.600 0.021 0.000 0.990 40 K CA -1.109 55.179 56.287 0.001 0.000 0.994 40 K CB 0.080 32.602 32.500 0.035 0.000 0.906 40 K HN 0.424 nan 8.250 nan 0.000 0.488 41 P HA -0.148 nan 4.420 nan 0.000 0.264 41 P C 0.631 177.953 177.300 0.037 0.000 1.179 41 P CA 0.719 63.835 63.100 0.028 0.000 0.763 41 P CB 0.292 32.010 31.700 0.031 0.000 0.806 42 G N 1.522 110.342 108.800 0.034 0.000 2.225 42 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.272 42 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.272 42 G C 0.192 175.113 174.900 0.035 0.000 0.996 42 G CA 0.620 45.740 45.100 0.033 0.000 0.710 42 G HN 0.646 nan 8.290 nan 0.000 0.522 43 Q N -1.119 118.705 119.800 0.041 0.000 2.699 43 Q HA 0.635 4.975 4.340 -0.000 0.000 0.240 43 Q C 1.170 177.201 176.000 0.052 0.000 1.033 43 Q CA -0.620 55.211 55.803 0.046 0.000 0.938 43 Q CB 0.863 29.632 28.738 0.052 0.000 1.312 43 Q HN 0.335 nan 8.270 nan 0.000 0.507 44 G N -0.157 108.680 108.800 0.062 0.000 2.570 44 G HA2 0.414 4.374 3.960 -0.000 0.000 0.276 44 G HA3 0.414 4.374 3.960 -0.000 0.000 0.276 44 G C -0.773 174.186 174.900 0.099 0.000 1.346 44 G CA -0.528 44.614 45.100 0.070 0.000 1.034 44 G HN 0.327 nan 8.290 nan 0.000 0.512 45 L N -0.475 120.818 121.223 0.117 0.000 2.325 45 L HA 0.525 4.865 4.340 -0.000 0.000 0.278 45 L C 0.004 177.002 176.870 0.213 0.000 1.023 45 L CA -0.440 54.505 54.840 0.176 0.000 0.811 45 L CB 1.920 44.083 42.059 0.173 0.000 1.249 45 L HN 0.572 nan 8.230 nan 0.000 0.431 46 E N 1.961 122.314 120.200 0.255 0.000 2.244 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.260 46 E C -1.610 175.175 176.600 0.309 0.000 0.884 46 E CA -0.782 55.795 56.400 0.295 0.000 0.777 46 E CB 1.325 31.218 29.700 0.320 0.000 1.197 46 E HN 0.475 nan 8.360 nan 0.000 0.416 47 W N 6.749 128.146 121.300 0.162 0.000 2.308 47 W HA 0.131 4.791 4.660 -0.000 0.000 0.324 47 W C 0.004 176.569 176.519 0.076 0.000 1.387 47 W CA 0.176 57.594 57.345 0.121 0.000 1.250 47 W CB 0.427 29.955 29.460 0.114 0.000 1.257 47 W HN 0.679 nan 8.180 nan 0.000 0.554 48 I N 4.618 124.714 120.570 -0.790 0.000 2.927 48 I HA 0.300 4.470 4.170 -0.000 0.000 0.268 48 I C 1.422 176.864 176.117 -1.125 0.000 1.153 48 I CA 0.968 61.663 61.300 -1.007 0.000 1.459 48 I CB -0.324 37.203 38.000 -0.789 0.000 1.149 48 I HN 0.612 nan 8.210 nan 0.000 0.443 49 G N 0.124 107.923 108.800 -1.668 0.000 2.369 49 G HA2 0.174 4.134 3.960 -0.000 0.000 0.293 49 G HA3 0.174 4.134 3.960 -0.000 0.000 0.293 49 G C -1.914 172.834 174.900 -0.253 0.000 1.301 49 G CA -0.421 43.946 45.100 -1.222 0.000 0.913 49 G HN 0.115 nan 8.290 nan 0.000 0.540 50 Y N -1.476 118.739 120.300 -0.141 0.000 2.597 50 Y HA 0.865 5.415 4.550 -0.000 0.000 0.340 50 Y C -0.246 175.557 175.900 -0.162 0.000 1.097 50 Y CA -1.017 57.045 58.100 -0.063 0.000 1.037 50 Y CB 1.104 39.448 38.460 -0.194 0.000 1.305 50 Y HN 1.057 nan 8.280 nan 0.000 0.463 51 I N 1.261 121.952 120.570 0.201 0.000 4.520 51 I HA 0.732 4.902 4.170 -0.000 0.000 0.203 51 I C -2.307 173.922 176.117 0.186 0.000 1.086 51 I CA -2.262 59.117 61.300 0.132 0.000 1.569 51 I CB 2.557 40.623 38.000 0.110 0.000 1.336 51 I HN 0.578 nan 8.210 nan 0.000 0.429 52 P HA 0.132 nan 4.420 nan 0.000 0.507 52 P C 0.156 177.450 177.300 -0.011 0.000 1.183 52 P CA -0.004 63.019 63.100 -0.128 0.000 2.191 52 P CB 0.465 31.790 31.700 -0.625 0.000 1.307 53 Y N 2.137 122.396 120.300 -0.068 0.000 2.184 53 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 53 Y C 1.813 177.718 175.900 0.008 0.000 1.129 53 Y CA 2.349 60.437 58.100 -0.021 0.000 1.144 53 Y CB -0.294 38.153 38.460 -0.022 0.000 0.995 53 Y HN -0.073 nan 8.280 nan 0.000 0.513 54 N N -2.685 116.034 118.700 0.032 0.000 2.184 54 N HA 0.098 4.838 4.740 -0.000 0.000 0.206 54 N C 0.067 175.581 175.510 0.007 0.000 1.151 54 N CA 0.581 53.617 53.050 -0.022 0.000 0.878 54 N CB -0.153 38.399 38.487 0.108 0.000 1.014 54 N HN 0.470 nan 8.380 nan 0.000 0.512 55 D N -0.899 119.519 120.400 0.031 0.000 3.076 55 D HA -0.121 4.519 4.640 -0.000 0.000 0.218 55 D C 0.456 176.787 176.300 0.050 0.000 1.156 55 D CA 1.238 55.265 54.000 0.046 0.000 0.921 55 D CB -1.631 39.191 40.800 0.037 0.000 1.113 55 D HN 0.720 nan 8.370 nan 0.000 0.418 56 G N 0.459 109.296 108.800 0.061 0.000 2.398 56 G HA2 0.415 4.375 3.960 -0.000 0.000 0.246 56 G HA3 0.415 4.375 3.960 -0.000 0.000 0.246 56 G C 0.331 175.238 174.900 0.012 0.000 1.289 56 G CA 0.414 45.546 45.100 0.053 0.000 0.869 56 G HN 0.110 nan 8.290 nan 0.000 0.543 57 T N 0.496 115.010 114.554 -0.068 0.000 2.876 57 T HA 0.636 4.986 4.350 -0.000 0.000 0.289 57 T C -0.507 173.935 174.700 -0.430 0.000 1.014 57 T CA -0.896 61.031 62.100 -0.288 0.000 0.986 57 T CB 2.533 71.259 68.868 -0.237 0.000 1.021 57 T HN 0.435 nan 8.240 nan 0.000 0.458 58 K N 1.323 121.235 120.400 -0.814 0.000 2.471 58 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 58 K C -1.836 174.417 176.600 -0.578 0.000 0.938 58 K CA -0.623 55.310 56.287 -0.590 0.000 0.796 58 K CB 1.361 33.487 32.500 -0.623 0.000 1.161 58 K HN 0.618 nan 8.250 nan 0.000 0.425 59 Y N 1.222 121.468 120.300 -0.090 0.000 2.429 59 Y HA 0.310 4.860 4.550 -0.000 0.000 0.342 59 Y C 0.344 176.253 175.900 0.015 0.000 1.004 59 Y CA -1.180 56.842 58.100 -0.130 0.000 1.075 59 Y CB 1.341 39.755 38.460 -0.077 0.000 1.214 59 Y HN 0.518 nan 8.280 nan 0.000 0.455 60 N N 2.264 120.988 118.700 0.039 0.000 2.434 60 N HA 0.001 4.741 4.740 -0.000 0.000 0.268 60 N C 1.086 176.778 175.510 0.304 0.000 1.256 60 N CA 0.993 54.224 53.050 0.302 0.000 0.914 60 N CB 0.947 39.610 38.487 0.294 0.000 1.088 60 N HN 0.968 nan 8.380 nan 0.000 0.478 61 E N 4.498 124.849 120.200 0.253 0.000 2.200 61 E HA -0.323 4.027 4.350 -0.000 0.000 0.211 61 E C 1.452 178.111 176.600 0.098 0.000 1.048 61 E CA 2.358 58.851 56.400 0.155 0.000 0.851 61 E CB -0.819 nan 29.700 nan 0.000 0.747 61 E HN 0.878 nan 8.360 nan 0.000 0.462 62 K N -1.573 118.881 120.400 0.091 0.000 2.148 62 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 62 K C 1.778 178.247 176.600 -0.219 0.000 1.050 62 K CA 1.411 57.642 56.287 -0.092 0.000 0.942 62 K CB -0.068 32.328 32.500 -0.173 0.000 0.724 62 K HN 0.495 nan 8.250 nan 0.000 0.446 63 F N 1.489 121.452 119.950 0.020 0.000 2.765 63 F HA 0.082 4.609 4.527 -0.000 0.000 0.302 63 F C 1.133 176.878 175.800 -0.092 0.000 1.111 63 F CA -0.134 57.858 58.000 -0.014 0.000 1.359 63 F CB -0.166 38.838 39.000 0.006 0.000 1.097 63 F HN -0.182 nan 8.300 nan 0.000 0.577 64 K N 0.963 121.385 120.400 0.038 0.000 2.402 64 K HA 0.461 4.780 4.320 -0.000 0.000 0.285 64 K C 1.119 177.648 176.600 -0.118 0.000 1.054 64 K CA 0.309 56.527 56.287 -0.114 0.000 1.001 64 K CB -0.842 31.623 32.500 -0.057 0.000 0.946 64 K HN 0.684 nan 8.250 nan 0.000 0.473 65 G N 0.943 109.635 108.800 -0.179 0.000 2.171 65 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.238 65 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.238 65 G C 0.623 175.473 174.900 -0.083 0.000 1.039 65 G CA 0.819 45.845 45.100 -0.124 0.000 0.759 65 G HN 1.115 nan 8.290 nan 0.000 0.501 66 K N -1.099 119.261 120.400 -0.066 0.000 2.864 66 K HA 0.647 4.967 4.320 -0.000 0.000 0.192 66 K C 0.966 177.565 176.600 -0.002 0.000 1.576 66 K CA 1.556 57.840 56.287 -0.004 0.000 1.283 66 K CB 0.096 32.630 32.500 0.057 0.000 1.778 66 K HN 1.221 nan 8.250 nan 0.000 0.611 67 A N 0.508 123.324 122.820 -0.006 0.000 2.337 67 A HA 0.726 5.046 4.320 -0.000 0.000 0.329 67 A C -0.978 176.535 177.584 -0.118 0.000 1.146 67 A CA -0.404 51.600 52.037 -0.055 0.000 0.800 67 A CB 1.334 20.326 19.000 -0.013 0.000 1.220 67 A HN 0.146 nan 8.150 nan 0.000 0.472 68 T N 2.847 117.348 114.554 -0.089 0.000 2.841 68 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 68 T C -0.637 174.059 174.700 -0.007 0.000 0.991 68 T CA -0.203 61.882 62.100 -0.025 0.000 0.966 68 T CB 0.617 69.445 68.868 -0.067 0.000 0.962 68 T HN 0.467 nan 8.240 nan 0.000 0.438 69 L N 3.924 125.228 121.223 0.135 0.000 2.322 69 L HA 0.764 5.104 4.340 -0.000 0.000 0.281 69 L C 0.574 177.494 176.870 0.084 0.000 1.014 69 L CA -0.823 54.023 54.840 0.010 0.000 0.815 69 L CB 1.716 43.746 42.059 -0.049 0.000 1.247 69 L HN 0.773 nan 8.230 nan 0.000 0.421 70 T N -0.869 113.756 114.554 0.119 0.000 2.812 70 T HA 0.760 5.110 4.350 -0.000 0.000 0.294 70 T C -0.523 174.353 174.700 0.293 0.000 1.159 70 T CA -0.787 61.416 62.100 0.172 0.000 1.008 70 T CB 2.125 71.070 68.868 0.129 0.000 1.289 70 T HN 0.629 nan 8.240 nan 0.000 0.514 71 S N 0.022 115.902 115.700 0.301 0.000 2.535 71 S HA 0.550 5.020 4.470 -0.000 0.000 0.272 71 S C -2.207 172.603 174.600 0.351 0.000 1.149 71 S CA -0.821 57.612 58.200 0.389 0.000 0.888 71 S CB 1.893 65.300 63.200 0.345 0.000 1.110 71 S HN 0.974 nan 8.310 nan 0.000 0.463 72 D N 1.716 122.341 120.400 0.375 0.000 2.441 72 D HA 0.583 5.223 4.640 -0.000 0.000 0.231 72 D C 0.967 177.398 176.300 0.218 0.000 1.073 72 D CA -0.316 53.834 54.000 0.250 0.000 0.850 72 D CB 1.493 42.429 40.800 0.228 0.000 1.062 72 D HN 0.718 nan 8.370 nan 0.000 0.524 73 K N 1.939 122.487 120.400 0.246 0.000 2.362 73 K HA -0.098 4.222 4.320 -0.000 0.000 0.200 73 K C 1.847 178.510 176.600 0.105 0.000 1.046 73 K CA 1.526 57.982 56.287 0.281 0.000 0.952 73 K CB -0.707 31.921 32.500 0.214 0.000 0.753 73 K HN 0.500 nan 8.250 nan 0.000 0.466 74 S N 0.633 116.362 115.700 0.049 0.000 2.395 74 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 74 S C 2.056 176.623 174.600 -0.055 0.000 1.027 74 S CA 1.644 59.847 58.200 0.004 0.000 0.965 74 S CB -0.239 62.969 63.200 0.012 0.000 0.812 74 S HN 0.783 nan 8.310 nan 0.000 0.482 75 S N -0.255 115.391 115.700 -0.091 0.000 2.554 75 S HA 0.378 4.848 4.470 -0.000 0.000 0.226 75 S C 0.446 174.837 174.600 -0.348 0.000 0.980 75 S CA 0.225 58.336 58.200 -0.148 0.000 0.939 75 S CB -0.270 62.891 63.200 -0.065 0.000 0.832 75 S HN 0.421 nan 8.310 nan 0.000 0.486 76 S N 1.274 116.622 115.700 -0.587 0.000 3.550 76 S HA -0.123 4.347 4.470 -0.000 0.000 0.372 76 S C -0.188 173.563 174.600 -1.416 0.000 0.966 76 S CA 1.003 58.317 58.200 -1.477 0.000 1.229 76 S CB -1.873 60.774 63.200 -0.922 0.000 0.917 76 S HN 0.796 nan 8.310 nan 0.000 0.496 77 T N 1.447 115.470 114.554 -0.884 0.000 2.879 77 T HA 0.677 5.027 4.350 -0.000 0.000 0.290 77 T C 0.033 174.634 174.700 -0.166 0.000 0.993 77 T CA 0.069 61.903 62.100 -0.444 0.000 0.975 77 T CB 1.800 70.447 68.868 -0.369 0.000 0.981 77 T HN 0.532 nan 8.240 nan 0.000 0.439 78 A N 3.043 125.847 122.820 -0.026 0.000 2.295 78 A HA 0.852 5.172 4.320 -0.000 0.000 0.318 78 A C -1.423 176.140 177.584 -0.035 0.000 1.134 78 A CA -0.466 51.694 52.037 0.207 0.000 0.827 78 A CB 0.500 19.769 19.000 0.450 0.000 1.136 78 A HN 0.791 nan 8.150 nan 0.000 0.493 79 Y N -0.309 120.173 120.300 0.304 0.000 2.524 79 Y HA 0.636 5.186 4.550 -0.000 0.000 0.347 79 Y C -0.101 175.598 175.900 -0.334 0.000 1.005 79 Y CA -0.590 57.534 58.100 0.039 0.000 1.025 79 Y CB 2.444 40.908 38.460 0.007 0.000 1.275 79 Y HN 0.747 nan 8.280 nan 0.000 0.460 80 M N 2.945 122.233 119.600 -0.520 0.000 2.267 80 M HA 0.444 4.924 4.480 -0.000 0.000 0.289 80 M C -1.538 174.516 176.300 -0.411 0.000 1.043 80 M CA -0.292 54.556 55.300 -0.753 0.000 0.928 80 M CB 1.913 33.589 32.600 -1.540 0.000 1.613 80 M HN 0.848 nan 8.290 nan 0.000 0.450 81 E N 4.634 124.668 120.200 -0.276 0.000 2.249 81 E HA 0.814 5.164 4.350 -0.000 0.000 0.263 81 E C -1.877 174.606 176.600 -0.195 0.000 0.950 81 E CA -0.738 55.544 56.400 -0.197 0.000 0.827 81 E CB 1.802 31.423 29.700 -0.131 0.000 1.220 81 E HN 0.844 nan 8.360 nan 0.000 0.411 82 L N 2.028 123.257 121.223 0.011 0.000 2.847 82 L HA 0.221 4.561 4.340 -0.000 0.000 0.261 82 L C -0.560 176.332 176.870 0.037 0.000 0.926 82 L CA -0.529 54.329 54.840 0.030 0.000 1.010 82 L CB 2.014 44.092 42.059 0.032 0.000 1.538 82 L HN 0.715 nan 8.230 nan 0.000 0.465 83 T N -1.563 113.020 114.554 0.048 0.000 2.905 83 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 83 T C 1.162 175.903 174.700 0.068 0.000 1.031 83 T CA 0.247 62.375 62.100 0.047 0.000 1.002 83 T CB 1.818 70.706 68.868 0.033 0.000 1.200 83 T HN 0.645 nan 8.240 nan 0.000 0.560 84 S N 0.140 115.878 115.700 0.064 0.000 2.423 84 S HA -0.057 4.412 4.470 -0.000 0.000 0.231 84 S C 1.411 176.063 174.600 0.087 0.000 1.014 84 S CA 1.112 59.360 58.200 0.080 0.000 0.965 84 S CB -0.782 62.459 63.200 0.069 0.000 0.785 84 S HN 0.831 nan 8.310 nan 0.000 0.495 85 E N 1.298 121.542 120.200 0.072 0.000 2.396 85 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 85 E C 0.581 177.250 176.600 0.115 0.000 1.023 85 E CA 1.032 57.477 56.400 0.074 0.000 0.857 85 E CB -0.179 29.548 29.700 0.045 0.000 0.775 85 E HN 0.634 nan 8.360 nan 0.000 0.525 86 D N 0.040 120.526 120.400 0.142 0.000 2.369 86 D HA 0.046 4.686 4.640 -0.000 0.000 0.211 86 D C -0.113 176.349 176.300 0.268 0.000 1.077 86 D CA 0.180 54.321 54.000 0.235 0.000 0.842 86 D CB 0.395 41.317 40.800 0.202 0.000 0.947 86 D HN -0.119 nan 8.370 nan 0.000 0.509 87 S N 0.802 116.608 115.700 0.177 0.000 2.516 87 S HA 0.540 5.010 4.470 -0.000 0.000 0.282 87 S C 0.306 174.961 174.600 0.092 0.000 1.286 87 S CA -0.263 58.032 58.200 0.157 0.000 1.066 87 S CB 1.058 64.336 63.200 0.129 0.000 0.884 87 S HN 0.372 nan 8.310 nan 0.000 0.491 88 A N 2.879 125.729 122.820 0.049 0.000 2.452 88 A HA 0.520 4.840 4.320 -0.000 0.000 0.294 88 A C -1.327 176.127 177.584 -0.216 0.000 1.010 88 A CA -0.751 51.193 52.037 -0.156 0.000 0.613 88 A CB 0.416 19.188 19.000 -0.381 0.000 1.363 88 A HN 0.521 nan 8.150 nan 0.000 0.463 89 V N 1.313 121.072 119.914 -0.257 0.000 2.461 89 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 89 V C -0.979 174.854 176.094 -0.435 0.000 1.047 89 V CA 0.205 62.343 62.300 -0.271 0.000 0.955 89 V CB 0.347 32.014 31.823 -0.259 0.000 0.988 89 V HN 0.637 nan 8.190 nan 0.000 0.471 90 Y N 4.408 124.644 120.300 -0.106 0.000 2.360 90 Y HA 0.630 5.180 4.550 -0.000 0.000 0.337 90 Y C -0.370 175.520 175.900 -0.016 0.000 1.039 90 Y CA -0.557 57.569 58.100 0.044 0.000 1.109 90 Y CB 1.439 39.994 38.460 0.158 0.000 1.201 90 Y HN 0.514 nan 8.280 nan 0.000 0.458 91 Y N 1.296 121.826 120.300 0.383 0.000 2.485 91 Y HA 0.555 5.105 4.550 -0.000 0.000 0.345 91 Y C -0.126 175.699 175.900 -0.125 0.000 0.998 91 Y CA -1.484 56.736 58.100 0.201 0.000 1.059 91 Y CB 1.587 40.235 38.460 0.314 0.000 1.234 91 Y HN 0.740 nan 8.280 nan 0.000 0.461 92 c N 1.277 119.721 118.600 -0.260 0.000 2.355 92 c HA 0.976 5.546 4.570 -0.000 0.000 0.332 92 c C -0.764 173.031 174.090 -0.491 0.000 1.255 92 c CA -1.019 54.797 56.329 -0.856 0.000 1.792 92 c CB 0.009 41.740 42.510 -1.298 0.000 2.300 92 c HN 0.562 nan 8.230 nan 0.000 0.515 93 V N 3.652 123.237 119.914 -0.549 0.000 2.577 93 V HA 0.523 4.643 4.120 -0.000 0.000 0.303 93 V C 0.112 176.031 176.094 -0.292 0.000 1.042 93 V CA -0.575 61.392 62.300 -0.554 0.000 0.872 93 V CB 1.278 32.493 31.823 -1.014 0.000 0.998 93 V HN 1.031 nan 8.190 nan 0.000 0.423 94 R N 2.349 122.728 120.500 -0.202 0.000 2.537 94 R HA 0.428 4.768 4.340 -0.000 0.000 0.280 94 R C 0.520 176.800 176.300 -0.034 0.000 1.058 94 R CA 0.231 56.258 56.100 -0.121 0.000 1.057 94 R CB 0.894 31.073 30.300 -0.201 0.000 0.973 94 R HN 1.012 nan 8.270 nan 0.000 0.438 95 G N 2.372 111.198 108.800 0.043 0.000 2.475 95 G HA2 0.477 4.437 3.960 -0.000 0.000 0.322 95 G HA3 0.477 4.437 3.960 -0.000 0.000 0.322 95 G C 0.250 175.193 174.900 0.073 0.000 1.044 95 G CA 0.316 45.476 45.100 0.100 0.000 1.047 95 G HN 0.994 nan 8.290 nan 0.000 0.436 96 G N 1.106 109.940 108.800 0.057 0.000 2.496 96 G HA2 0.386 4.346 3.960 -0.000 0.000 0.243 96 G HA3 0.386 4.346 3.960 -0.000 0.000 0.243 96 G C 0.399 175.351 174.900 0.087 0.000 1.176 96 G CA 1.339 46.449 45.100 0.017 0.000 0.940 96 G HN 2.461 nan 8.290 nan 0.000 0.573 97 Y N -2.895 117.360 120.300 -0.075 0.000 4.637 97 Y HA 0.581 5.131 4.550 -0.000 0.000 0.307 97 Y C 1.604 177.433 175.900 -0.118 0.000 0.737 97 Y CA 1.143 59.174 58.100 -0.116 0.000 1.431 97 Y CB -1.812 36.740 38.460 0.154 0.000 0.725 97 Y HN 2.549 nan 8.280 nan 0.000 0.457 98 R N 0.571 121.000 120.500 -0.118 0.000 2.544 98 R HA 0.869 5.209 4.340 -0.000 0.000 0.205 98 R C 1.308 177.548 176.300 -0.101 0.000 1.324 98 R CA 1.768 57.816 56.100 -0.087 0.000 1.008 98 R CB -1.525 28.735 30.300 -0.067 0.000 2.138 98 R HN 2.022 nan 8.270 nan 0.000 0.514 99 P HA -0.241 nan 4.420 nan 0.000 0.197 99 P C 0.429 177.688 177.300 -0.068 0.000 0.620 99 P CA 2.441 65.502 63.100 -0.065 0.000 0.923 99 P CB -1.185 30.485 31.700 -0.051 0.000 0.459 100 M N 0.200 119.716 119.600 -0.139 0.000 2.108 100 M HA 0.413 4.893 4.480 -0.000 0.000 0.354 100 M C 0.945 177.182 176.300 -0.105 0.000 1.229 100 M CA 0.517 55.715 55.300 -0.169 0.000 1.081 100 M CB 1.558 33.968 32.600 -0.317 0.000 1.606 100 M HN 0.538 nan 8.290 nan 0.000 0.467 101 D N 1.382 121.703 120.400 -0.132 0.000 2.504 101 D HA -0.001 4.639 4.640 -0.000 0.000 0.276 101 D C -0.425 175.701 176.300 -0.289 0.000 1.073 101 D CA 0.633 54.513 54.000 -0.200 0.000 0.905 101 D CB 0.181 40.821 40.800 -0.267 0.000 1.350 101 D HN 0.372 nan 8.370 nan 0.000 0.496 102 Y N -0.056 120.185 120.300 -0.098 0.000 2.328 102 Y HA 0.448 4.998 4.550 -0.000 0.000 0.337 102 Y C -0.767 175.080 175.900 -0.088 0.000 0.966 102 Y CA -1.063 57.014 58.100 -0.039 0.000 1.136 102 Y CB 1.083 39.476 38.460 -0.112 0.000 1.170 102 Y HN -0.171 nan 8.280 nan 0.000 0.470 103 W N 2.108 123.438 121.300 0.050 0.000 2.520 103 W HA 0.639 5.299 4.660 -0.000 0.000 0.323 103 W C 0.609 177.171 176.519 0.072 0.000 1.062 103 W CA -0.882 56.465 57.345 0.003 0.000 1.215 103 W CB 1.304 30.695 29.460 -0.115 0.000 1.340 103 W HN 0.686 nan 8.180 nan 0.000 0.516 104 G N 1.650 110.634 108.800 0.307 0.000 2.611 104 G HA2 0.096 4.056 3.960 -0.000 0.000 0.273 104 G HA3 0.096 4.056 3.960 -0.000 0.000 0.273 104 G C 0.797 175.900 174.900 0.338 0.000 1.305 104 G CA -0.354 44.900 45.100 0.255 0.000 1.010 104 G HN 0.560 nan 8.290 nan 0.000 0.509 105 Q N -0.348 119.586 119.800 0.224 0.000 2.378 105 Q HA 0.219 4.559 4.340 -0.000 0.000 0.205 105 Q C 0.944 177.060 176.000 0.193 0.000 0.954 105 Q CA 1.081 57.006 55.803 0.203 0.000 0.901 105 Q CB -0.418 28.388 28.738 0.114 0.000 0.981 105 Q HN 1.803 nan 8.270 nan 0.000 0.483 106 G N 0.017 108.906 108.800 0.148 0.000 2.707 106 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 106 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 106 G C -0.975 173.897 174.900 -0.046 0.000 1.315 106 G CA -0.244 44.762 45.100 -0.157 0.000 0.832 106 G HN 0.224 nan 8.290 nan 0.000 0.573 107 T N 0.562 115.107 114.554 -0.016 0.000 2.890 107 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 107 T C 0.175 174.933 174.700 0.096 0.000 0.993 107 T CA 0.408 62.553 62.100 0.076 0.000 0.979 107 T CB 1.454 70.415 68.868 0.155 0.000 0.967 107 T HN 1.311 nan 8.240 nan 0.000 0.441 108 S N 3.301 119.031 115.700 0.050 0.000 2.474 108 S HA 0.519 4.989 4.470 -0.000 0.000 0.276 108 S C -0.156 174.509 174.600 0.107 0.000 1.227 108 S CA -0.507 57.727 58.200 0.056 0.000 1.050 108 S CB 0.075 63.277 63.200 0.004 0.000 0.939 108 S HN 0.475 nan 8.310 nan 0.000 0.490 109 V N 5.524 125.546 119.914 0.179 0.000 2.417 109 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 109 V C 0.126 176.309 176.094 0.148 0.000 1.024 109 V CA -0.714 61.691 62.300 0.176 0.000 0.861 109 V CB 1.802 33.776 31.823 0.253 0.000 0.985 109 V HN 0.919 nan 8.190 nan 0.000 0.436 110 T N 4.439 119.060 114.554 0.112 0.000 2.756 110 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 110 T C -0.234 174.553 174.700 0.145 0.000 0.985 110 T CA -0.321 61.852 62.100 0.120 0.000 0.955 110 T CB 1.307 70.221 68.868 0.076 0.000 0.930 110 T HN 0.355 nan 8.240 nan 0.000 0.451 111 V N 3.630 123.635 119.914 0.151 0.000 2.318 111 V HA 0.694 4.813 4.120 -0.000 0.000 0.271 111 V C 0.190 176.369 176.094 0.143 0.000 1.030 111 V CA -0.331 62.049 62.300 0.134 0.000 0.844 111 V CB 0.809 32.699 31.823 0.112 0.000 1.015 111 V HN 0.922 nan 8.190 nan 0.000 0.460 112 S N 2.757 118.550 115.700 0.154 0.000 2.596 112 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 112 S C 0.874 175.520 174.600 0.076 0.000 1.155 112 S CA 0.195 58.475 58.200 0.134 0.000 0.827 112 S CB 2.217 65.562 63.200 0.243 0.000 1.130 112 S HN 0.857 nan 8.310 nan 0.000 0.467 113 S N 1.752 117.457 115.700 0.008 0.000 2.503 113 S HA 0.421 4.891 4.470 -0.000 0.000 0.217 113 S C 0.984 175.539 174.600 -0.075 0.000 0.999 113 S CA 0.440 58.627 58.200 -0.021 0.000 0.914 113 S CB -0.489 62.694 63.200 -0.029 0.000 0.782 113 S HN 1.227 nan 8.310 nan 0.000 0.520 114 A N 1.540 124.252 122.820 -0.181 0.000 2.492 114 A HA 0.496 4.816 4.320 -0.000 0.000 0.236 114 A C 0.146 177.569 177.584 -0.268 0.000 1.078 114 A CA 0.091 51.893 52.037 -0.392 0.000 0.773 114 A CB 0.038 18.497 19.000 -0.902 0.000 1.023 114 A HN 0.500 nan 8.150 nan 0.000 0.504 115 K N -0.128 120.130 120.400 -0.237 0.000 2.267 115 K HA 0.483 4.803 4.320 -0.000 0.000 0.246 115 K C -0.377 176.313 176.600 0.151 0.000 0.954 115 K CA -0.323 55.965 56.287 0.003 0.000 0.824 115 K CB 1.607 34.106 32.500 -0.001 0.000 1.167 115 K HN 0.652 nan 8.250 nan 0.000 0.431 116 T N 2.116 116.824 114.554 0.257 0.000 2.822 116 T HA 0.065 4.415 4.350 -0.000 0.000 0.288 116 T C -0.332 174.526 174.700 0.263 0.000 0.991 116 T CA 0.390 62.682 62.100 0.320 0.000 1.176 116 T CB -0.105 68.890 68.868 0.212 0.000 0.951 116 T HN 0.435 nan 8.240 nan 0.000 0.526 117 T N 6.311 121.074 114.554 0.350 0.000 2.921 117 T HA 0.459 4.809 4.350 -0.000 0.000 0.297 117 T C -2.579 172.281 174.700 0.266 0.000 1.013 117 T CA -1.281 60.967 62.100 0.247 0.000 0.990 117 T CB 2.087 71.058 68.868 0.173 0.000 1.023 117 T HN 0.300 nan 8.240 nan 0.000 0.447 118 P HA 0.290 nan 4.420 nan 0.000 0.272 118 P C -2.791 174.528 177.300 0.032 0.000 1.223 118 P CA -1.497 61.683 63.100 0.134 0.000 0.784 118 P CB -0.217 31.543 31.700 0.101 0.000 0.923 119 P HA 0.192 nan 4.420 nan 0.000 0.284 119 P C -0.585 176.664 177.300 -0.085 0.000 1.258 119 P CA -0.372 62.704 63.100 -0.039 0.000 0.824 119 P CB 0.723 32.305 31.700 -0.197 0.000 1.038 120 S N 0.647 116.282 115.700 -0.109 0.000 2.499 120 S HA 0.354 4.824 4.470 -0.000 0.000 0.279 120 S C -0.019 174.259 174.600 -0.536 0.000 1.219 120 S CA -0.537 57.455 58.200 -0.346 0.000 1.062 120 S CB 0.458 63.449 63.200 -0.348 0.000 0.978 120 S HN 0.190 nan 8.310 nan 0.000 0.489 121 V N 4.950 124.519 119.914 -0.575 0.000 2.334 121 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 121 V C -1.181 174.660 176.094 -0.421 0.000 1.016 121 V CA -0.592 61.467 62.300 -0.402 0.000 0.832 121 V CB 0.112 31.798 31.823 -0.228 0.000 0.999 121 V HN 0.817 nan 8.190 nan 0.000 0.439 122 Y N 6.221 126.535 120.300 0.023 0.000 2.409 122 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 122 Y C -2.076 173.854 175.900 0.050 0.000 1.033 122 Y CA -2.912 55.209 58.100 0.036 0.000 1.094 122 Y CB 2.009 40.493 38.460 0.041 0.000 1.210 122 Y HN 0.418 nan 8.280 nan 0.000 0.456 123 P HA 0.256 nan 4.420 nan 0.000 0.276 123 P C -1.083 176.323 177.300 0.176 0.000 1.244 123 P CA -0.235 62.973 63.100 0.181 0.000 0.801 123 P CB 1.462 33.263 31.700 0.169 0.000 1.006 124 L N 1.186 122.511 121.223 0.171 0.000 2.415 124 L HA 0.650 4.990 4.340 -0.000 0.000 0.268 124 L C -0.325 176.600 176.870 0.092 0.000 0.984 124 L CA -0.560 54.356 54.840 0.127 0.000 0.853 124 L CB 1.668 43.803 42.059 0.126 0.000 1.215 124 L HN 0.401 nan 8.230 nan 0.000 0.419 125 A N 4.207 127.084 122.820 0.096 0.000 2.393 125 A HA 0.933 5.253 4.320 -0.000 0.000 0.306 125 A C -2.317 175.324 177.584 0.096 0.000 1.050 125 A CA -1.350 50.752 52.037 0.109 0.000 0.724 125 A CB 0.909 20.052 19.000 0.238 0.000 1.248 125 A HN 0.478 nan 8.150 nan 0.000 0.424 135 M N 2.766 122.370 119.600 0.006 0.000 2.530 135 M HA 0.728 5.208 4.480 -0.000 0.000 0.307 135 M C -0.884 175.407 176.300 -0.015 0.000 1.161 135 M CA -0.883 54.410 55.300 -0.010 0.000 0.903 135 M CB 1.885 34.469 32.600 -0.026 0.000 1.711 135 M HN 0.253 nan 8.290 nan 0.000 0.451 136 V N -0.667 119.218 119.914 -0.048 0.000 2.680 136 V HA 0.807 4.927 4.120 -0.000 0.000 0.309 136 V C -0.184 175.787 176.094 -0.205 0.000 1.052 136 V CA -0.538 61.699 62.300 -0.106 0.000 0.908 136 V CB 1.623 33.380 31.823 -0.110 0.000 1.001 136 V HN 0.846 nan 8.190 nan 0.000 0.431 137 T N 5.656 120.090 114.554 -0.199 0.000 2.770 137 T HA 0.689 5.039 4.350 -0.000 0.000 0.283 137 T C -0.273 174.261 174.700 -0.276 0.000 0.988 137 T CA -0.197 61.774 62.100 -0.216 0.000 0.957 137 T CB 0.708 69.512 68.868 -0.106 0.000 0.930 137 T HN 0.557 nan 8.240 nan 0.000 0.443 138 L N 2.024 123.020 121.223 -0.378 0.000 2.331 138 L HA 0.943 5.283 4.340 -0.000 0.000 0.268 138 L C 0.839 177.617 176.870 -0.152 0.000 1.015 138 L CA -0.922 53.712 54.840 -0.343 0.000 0.807 138 L CB 1.620 43.370 42.059 -0.514 0.000 1.293 138 L HN 0.732 nan 8.230 nan 0.000 0.451 139 G N -1.122 107.716 108.800 0.065 0.000 2.727 139 G HA2 0.580 4.540 3.960 -0.000 0.000 0.289 139 G HA3 0.580 4.540 3.960 -0.000 0.000 0.289 139 G C -2.213 172.947 174.900 0.433 0.000 1.418 139 G CA -0.346 44.914 45.100 0.268 0.000 0.818 139 G HN 0.636 nan 8.290 nan 0.000 0.486 140 c N -0.244 118.573 118.600 0.362 0.000 2.931 140 c HA 0.661 5.231 4.570 -0.000 0.000 0.370 140 c C -1.617 172.577 174.090 0.174 0.000 1.071 140 c CA -0.664 55.789 56.329 0.207 0.000 1.266 140 c CB 0.542 43.061 42.510 0.014 0.000 1.691 140 c HN 0.892 nan 8.230 nan 0.000 0.511 141 L N 6.642 127.960 121.223 0.158 0.000 2.349 141 L HA 0.775 5.115 4.340 -0.000 0.000 0.278 141 L C -0.819 176.134 176.870 0.137 0.000 0.996 141 L CA -0.038 54.910 54.840 0.181 0.000 0.825 141 L CB 1.745 43.945 42.059 0.235 0.000 1.243 141 L HN 0.487 nan 8.230 nan 0.000 0.412 142 V N 5.348 125.335 119.914 0.121 0.000 2.259 142 V HA 0.412 4.531 4.120 -0.000 0.000 0.267 142 V C 0.172 176.405 176.094 0.232 0.000 1.051 142 V CA -0.618 61.732 62.300 0.084 0.000 0.830 142 V CB 0.513 32.350 31.823 0.025 0.000 1.080 142 V HN 0.738 nan 8.190 nan 0.000 0.467 143 K N 3.063 123.579 120.400 0.193 0.000 2.138 143 K HA 0.621 4.940 4.320 -0.000 0.000 0.263 143 K C 0.819 177.533 176.600 0.191 0.000 0.965 143 K CA 0.164 56.586 56.287 0.225 0.000 0.868 143 K CB 1.391 34.073 32.500 0.303 0.000 1.083 143 K HN 0.894 nan 8.250 nan 0.000 0.443 144 G N 3.691 112.562 108.800 0.118 0.000 2.363 144 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.286 144 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.286 144 G C -0.762 174.201 174.900 0.105 0.000 0.975 144 G CA 1.012 46.147 45.100 0.058 0.000 1.309 144 G HN 0.624 nan 8.290 nan 0.000 0.491 145 Y N -1.394 118.943 120.300 0.062 0.000 2.659 145 Y HA 0.905 5.455 4.550 -0.000 0.000 0.333 145 Y C -0.415 175.643 175.900 0.264 0.000 1.064 145 Y CA -3.052 55.042 58.100 -0.011 0.000 1.141 145 Y CB 1.516 39.764 38.460 -0.353 0.000 1.316 145 Y HN 0.466 nan 8.280 nan 0.000 0.509 146 F N 1.597 121.692 119.950 0.241 0.000 2.680 146 F HA 0.467 4.994 4.527 -0.000 0.000 0.315 146 F C -2.909 173.160 175.800 0.449 0.000 1.099 146 F CA -1.708 56.489 58.000 0.328 0.000 1.033 146 F CB 2.033 41.118 39.000 0.142 0.000 1.285 146 F HN 0.445 nan 8.300 nan 0.000 0.457 147 P HA 0.178 nan 4.420 nan 0.000 0.293 147 P C -0.720 176.641 177.300 0.102 0.000 1.304 147 P CA -0.182 62.645 63.100 -0.456 0.000 0.767 147 P CB 0.853 32.268 31.700 -0.475 0.000 1.247 148 E N 0.122 120.251 120.200 -0.120 0.000 2.425 148 E HA 0.125 4.474 4.350 -0.000 0.000 0.258 148 E C -1.676 174.916 176.600 -0.013 0.000 1.151 148 E CA -0.730 55.641 56.400 -0.048 0.000 0.958 148 E CB -0.560 28.930 29.700 -0.350 0.000 0.968 148 E HN 0.441 nan 8.360 nan 0.000 0.451 149 P HA 0.211 nan 4.420 nan 0.000 0.284 149 P C -0.694 176.637 177.300 0.052 0.000 1.287 149 P CA -0.481 62.629 63.100 0.017 0.000 0.824 149 P CB 0.854 32.538 31.700 -0.027 0.000 1.180 150 V N -3.317 116.555 119.914 -0.069 0.000 2.815 150 V HA 0.832 4.952 4.120 -0.000 0.000 0.314 150 V C -0.031 175.997 176.094 -0.110 0.000 1.064 150 V CA -0.686 61.510 62.300 -0.173 0.000 0.952 150 V CB 1.114 32.645 31.823 -0.488 0.000 1.020 150 V HN 0.803 nan 8.190 nan 0.000 0.439 151 T N 0.415 114.907 114.554 -0.103 0.000 2.829 151 T HA 0.788 5.138 4.350 -0.000 0.000 0.280 151 T C -0.732 173.901 174.700 -0.113 0.000 0.999 151 T CA -0.602 61.448 62.100 -0.083 0.000 0.983 151 T CB 1.536 70.368 68.868 -0.060 0.000 0.968 151 T HN 0.825 nan 8.240 nan 0.000 0.446 152 V N 3.731 123.585 119.914 -0.101 0.000 2.628 152 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 152 V C 0.545 176.565 176.094 -0.123 0.000 1.045 152 V CA -0.492 61.712 62.300 -0.160 0.000 0.905 152 V CB 1.922 33.658 31.823 -0.145 0.000 0.997 152 V HN 1.328 nan 8.190 nan 0.000 0.436 153 T N 0.019 114.453 114.554 -0.199 0.000 2.838 153 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 153 T C -1.708 172.857 174.700 -0.224 0.000 1.113 153 T CA -0.755 61.297 62.100 -0.080 0.000 1.008 153 T CB 1.893 70.745 68.868 -0.027 0.000 1.259 153 T HN 0.440 nan 8.240 nan 0.000 0.520 154 W N 0.599 121.885 121.300 -0.025 0.000 2.683 154 W HA 0.578 5.238 4.660 -0.000 0.000 0.329 154 W C -0.197 176.316 176.519 -0.011 0.000 1.037 154 W CA -0.500 56.834 57.345 -0.018 0.000 1.232 154 W CB 0.900 30.344 29.460 -0.028 0.000 1.390 154 W HN 0.830 nan 8.180 nan 0.000 0.465 155 N N 1.721 120.542 118.700 0.201 0.000 2.725 155 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 155 N C 0.259 175.816 175.510 0.077 0.000 1.031 155 N CA 1.590 54.714 53.050 0.123 0.000 0.720 155 N CB -1.664 36.901 38.487 0.131 0.000 0.930 155 N HN 0.527 nan 8.380 nan 0.000 0.543 156 S N -2.505 113.222 115.700 0.046 0.000 3.587 156 S HA -0.150 4.320 4.470 -0.000 0.000 0.337 156 S C 1.377 175.995 174.600 0.028 0.000 1.119 156 S CA 1.813 60.026 58.200 0.021 0.000 0.976 156 S CB -1.394 61.814 63.200 0.014 0.000 0.922 156 S HN 1.615 nan 8.310 nan 0.000 0.503 157 G N -0.797 108.032 108.800 0.048 0.000 2.232 157 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.226 157 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.226 157 G C 0.946 175.874 174.900 0.047 0.000 0.996 157 G CA 0.829 45.955 45.100 0.044 0.000 0.626 157 G HN 0.842 nan 8.290 nan 0.000 0.509 158 S N -0.408 115.324 115.700 0.053 0.000 2.365 158 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 158 S C 1.179 175.805 174.600 0.045 0.000 1.039 158 S CA 1.235 59.463 58.200 0.047 0.000 1.033 158 S CB -0.200 63.032 63.200 0.053 0.000 0.887 158 S HN 0.473 nan 8.310 nan 0.000 0.447 159 L N 1.513 122.778 121.223 0.071 0.000 2.262 159 L HA 0.316 4.656 4.340 -0.000 0.000 0.288 159 L C 0.835 177.728 176.870 0.038 0.000 1.035 159 L CA -0.302 54.559 54.840 0.035 0.000 0.820 159 L CB 1.584 43.655 42.059 0.021 0.000 1.204 159 L HN 0.299 nan 8.230 nan 0.000 0.424 160 S N -0.414 115.284 115.700 -0.005 0.000 2.741 160 S HA 0.073 4.543 4.470 -0.000 0.000 0.245 160 S C 0.788 175.355 174.600 -0.056 0.000 1.083 160 S CA 0.056 58.251 58.200 -0.007 0.000 0.873 160 S CB 0.321 63.520 63.200 -0.001 0.000 0.814 160 S HN 0.551 nan 8.310 nan 0.000 0.476 161 S N 0.835 116.492 115.700 -0.071 0.000 2.603 161 S HA 0.560 5.030 4.470 -0.000 0.000 0.268 161 S C 1.249 175.752 174.600 -0.162 0.000 1.317 161 S CA 0.254 58.392 58.200 -0.104 0.000 1.012 161 S CB 0.263 63.417 63.200 -0.077 0.000 0.926 161 S HN 1.809 nan 8.310 nan 0.000 0.539 162 G N -0.301 108.375 108.800 -0.207 0.000 2.160 162 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.251 162 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.251 162 G C -0.135 174.522 174.900 -0.404 0.000 1.008 162 G CA 0.139 45.073 45.100 -0.277 0.000 0.724 162 G HN 1.149 nan 8.290 nan 0.000 0.514 163 V N 2.284 121.942 119.914 -0.425 0.000 2.448 163 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 163 V C -0.279 175.511 176.094 -0.506 0.000 1.025 163 V CA -1.052 61.014 62.300 -0.389 0.000 0.859 163 V CB 1.527 33.253 31.823 -0.162 0.000 0.988 163 V HN 0.362 nan 8.190 nan 0.000 0.431 164 H N 3.016 122.001 119.070 -0.142 0.000 2.581 164 H HA 0.383 4.939 4.556 -0.000 0.000 0.308 164 H C -0.263 174.902 175.328 -0.271 0.000 1.040 164 H CA -0.378 55.473 56.048 -0.328 0.000 1.231 164 H CB 1.570 31.021 29.762 -0.517 0.000 1.396 164 H HN 0.451 nan 8.280 nan 0.000 0.467 165 T N 5.763 120.234 114.554 -0.139 0.000 2.853 165 T HA 0.245 4.595 4.350 -0.000 0.000 0.317 165 T C 0.379 175.029 174.700 -0.083 0.000 1.059 165 T CA -0.515 61.583 62.100 -0.004 0.000 0.954 165 T CB -0.344 68.559 68.868 0.058 0.000 0.994 165 T HN 0.211 nan 8.240 nan 0.000 0.479 166 F N 3.620 123.640 119.950 0.116 0.000 2.450 166 F HA 0.347 4.874 4.527 -0.000 0.000 0.339 166 F C -1.498 174.348 175.800 0.076 0.000 1.146 166 F CA -2.252 55.800 58.000 0.088 0.000 1.267 166 F CB -0.196 38.852 39.000 0.080 0.000 1.178 166 F HN 0.326 nan 8.300 nan 0.000 0.585 167 P HA 0.140 nan 4.420 nan 0.000 0.268 167 P C -1.092 176.310 177.300 0.170 0.000 1.208 167 P CA -0.283 62.909 63.100 0.154 0.000 0.777 167 P CB 0.452 32.226 31.700 0.124 0.000 0.875 168 A N 1.842 124.736 122.820 0.124 0.000 2.310 168 A HA 0.545 4.865 4.320 -0.000 0.000 0.299 168 A C 0.025 177.726 177.584 0.195 0.000 1.147 168 A CA -0.430 51.700 52.037 0.155 0.000 0.818 168 A CB 0.189 19.234 19.000 0.076 0.000 1.096 168 A HN 0.441 nan 8.150 nan 0.000 0.495 169 V N 0.657 120.692 119.914 0.202 0.000 2.732 169 V HA 0.682 4.802 4.120 -0.000 0.000 0.310 169 V C -0.232 175.965 176.094 0.173 0.000 1.053 169 V CA -1.063 61.345 62.300 0.180 0.000 0.957 169 V CB 1.368 33.249 31.823 0.096 0.000 1.018 169 V HN 0.716 nan 8.190 nan 0.000 0.452 170 L N 3.062 124.333 121.223 0.081 0.000 2.363 170 L HA 0.377 4.717 4.340 -0.000 0.000 0.286 170 L C 0.417 177.241 176.870 -0.076 0.000 1.106 170 L CA 0.713 55.489 54.840 -0.107 0.000 0.859 170 L CB 0.217 42.203 42.059 -0.122 0.000 1.223 170 L HN 0.928 nan 8.230 nan 0.000 0.446 171 Q N 3.464 123.210 119.800 -0.089 0.000 2.569 171 Q HA 0.284 4.624 4.340 -0.000 0.000 0.226 171 Q C 0.056 176.002 176.000 -0.091 0.000 1.136 171 Q CA -0.055 55.711 55.803 -0.062 0.000 0.947 171 Q CB 0.408 29.130 28.738 -0.027 0.000 1.218 171 Q HN 0.804 nan 8.270 nan 0.000 0.547 172 S N 1.638 117.282 115.700 -0.093 0.000 3.430 172 S HA -0.272 4.198 4.470 -0.000 0.000 0.442 172 S C 0.426 174.937 174.600 -0.149 0.000 0.845 172 S CA 1.441 59.581 58.200 -0.101 0.000 1.357 172 S CB -2.565 60.592 63.200 -0.072 0.000 0.925 172 S HN 1.186 nan 8.310 nan 0.000 0.642 173 D N -1.151 119.132 120.400 -0.195 0.000 2.554 173 D HA -0.217 4.423 4.640 -0.000 0.000 0.178 173 D C 0.153 176.214 176.300 -0.398 0.000 1.054 173 D CA 1.716 55.538 54.000 -0.296 0.000 1.052 173 D CB -1.614 39.020 40.800 -0.277 0.000 1.112 173 D HN 1.347 nan 8.370 nan 0.000 0.448 174 L N -1.569 119.489 121.223 -0.274 0.000 2.309 174 L HA 0.815 5.155 4.340 -0.000 0.000 0.261 174 L C -0.281 176.416 176.870 -0.288 0.000 1.021 174 L CA -1.254 53.471 54.840 -0.191 0.000 0.823 174 L CB 1.923 43.918 42.059 -0.106 0.000 1.366 174 L HN 0.312 nan 8.230 nan 0.000 0.423 175 Y N -0.558 119.595 120.300 -0.244 0.000 2.419 175 Y HA 0.673 5.223 4.550 -0.000 0.000 0.328 175 Y C 0.150 175.763 175.900 -0.479 0.000 1.162 175 Y CA -0.492 57.336 58.100 -0.454 0.000 1.174 175 Y CB 1.948 39.926 38.460 -0.803 0.000 1.228 175 Y HN 0.408 nan 8.280 nan 0.000 0.473 176 T N 4.627 119.188 114.554 0.011 0.000 2.886 176 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 176 T C -1.431 173.394 174.700 0.209 0.000 1.012 176 T CA -0.720 61.453 62.100 0.122 0.000 0.982 176 T CB 1.153 70.076 68.868 0.091 0.000 1.018 176 T HN 0.602 nan 8.240 nan 0.000 0.451 177 L N 1.884 123.276 121.223 0.281 0.000 2.465 177 L HA 0.870 5.210 4.340 -0.000 0.000 0.257 177 L C -1.009 175.992 176.870 0.217 0.000 0.988 177 L CA -0.586 54.407 54.840 0.254 0.000 0.827 177 L CB 2.147 44.385 42.059 0.298 0.000 1.397 177 L HN 0.798 nan 8.230 nan 0.000 0.410 178 S N 1.494 117.330 115.700 0.227 0.000 2.677 178 S HA 0.823 5.293 4.470 -0.000 0.000 0.304 178 S C -0.745 174.083 174.600 0.379 0.000 1.108 178 S CA -0.724 57.621 58.200 0.241 0.000 0.944 178 S CB 1.834 65.126 63.200 0.154 0.000 1.127 178 S HN 0.698 nan 8.310 nan 0.000 0.511 179 S N 0.359 116.287 115.700 0.381 0.000 2.540 179 S HA 0.787 5.257 4.470 -0.000 0.000 0.275 179 S C -1.074 173.833 174.600 0.511 0.000 1.123 179 S CA -0.545 57.939 58.200 0.472 0.000 0.907 179 S CB 1.399 64.868 63.200 0.449 0.000 1.081 179 S HN 1.258 nan 8.310 nan 0.000 0.476 180 S N 2.073 118.002 115.700 0.381 0.000 2.542 180 S HA 0.843 5.313 4.470 -0.000 0.000 0.293 180 S C -1.105 173.357 174.600 -0.230 0.000 1.089 180 S CA -0.720 57.559 58.200 0.132 0.000 0.961 180 S CB 1.608 64.935 63.200 0.211 0.000 1.062 180 S HN 0.845 nan 8.310 nan 0.000 0.483 181 V N 2.101 121.654 119.914 -0.601 0.000 2.638 181 V HA 0.726 4.845 4.120 -0.000 0.000 0.306 181 V C -0.946 174.835 176.094 -0.520 0.000 1.052 181 V CA -0.114 61.699 62.300 -0.813 0.000 0.885 181 V CB 2.185 33.033 31.823 -1.625 0.000 0.999 181 V HN 1.140 nan 8.190 nan 0.000 0.424 182 T N 6.324 120.655 114.554 -0.373 0.000 2.779 182 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 182 T C -0.523 174.040 174.700 -0.227 0.000 0.987 182 T CA -0.333 61.614 62.100 -0.255 0.000 0.966 182 T CB 1.324 70.098 68.868 -0.157 0.000 0.933 182 T HN 1.087 nan 8.240 nan 0.000 0.442 183 V N 1.092 120.889 119.914 -0.194 0.000 3.078 183 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 183 V C -3.105 172.956 176.094 -0.056 0.000 1.138 183 V CA -3.425 58.801 62.300 -0.123 0.000 1.007 183 V CB 1.706 33.457 31.823 -0.120 0.000 1.045 183 V HN 0.472 nan 8.190 nan 0.000 0.432 184 P HA 0.148 nan 4.420 nan 0.000 0.265 184 P C 0.938 178.269 177.300 0.052 0.000 1.193 184 P CA 0.486 63.593 63.100 0.012 0.000 0.765 184 P CB 0.946 32.656 31.700 0.017 0.000 0.823 185 S N 2.123 117.857 115.700 0.056 0.000 2.370 185 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 185 S C 1.907 176.580 174.600 0.121 0.000 1.033 185 S CA 1.968 60.229 58.200 0.101 0.000 1.011 185 S CB -0.594 62.651 63.200 0.075 0.000 0.852 185 S HN 0.461 nan 8.310 nan 0.000 0.457 186 S N 0.685 116.431 115.700 0.076 0.000 2.387 186 S HA -0.139 4.330 4.470 -0.000 0.000 0.230 186 S C 2.059 176.703 174.600 0.073 0.000 1.035 186 S CA 1.769 60.005 58.200 0.060 0.000 1.014 186 S CB -0.797 62.426 63.200 0.038 0.000 0.836 186 S HN 0.920 nan 8.310 nan 0.000 0.466 187 T N -2.993 111.619 114.554 0.097 0.000 3.118 187 T HA 0.004 4.354 4.350 -0.000 0.000 0.260 187 T C -0.064 174.752 174.700 0.194 0.000 1.139 187 T CA 0.081 62.248 62.100 0.112 0.000 1.085 187 T CB -0.186 68.737 68.868 0.092 0.000 0.934 187 T HN 0.488 nan 8.240 nan 0.000 0.518 188 W N 2.156 123.455 121.300 -0.002 0.000 2.915 188 W HA 0.553 5.213 4.660 -0.000 0.000 0.337 188 W C -2.508 174.015 176.519 0.007 0.000 1.102 188 W CA -2.373 54.974 57.345 0.003 0.000 1.224 188 W CB 2.138 31.597 29.460 -0.003 0.000 1.416 188 W HN -0.214 nan 8.180 nan 0.000 0.503 189 P HA 0.025 nan 4.420 nan 0.000 0.261 189 P C 1.096 178.165 177.300 -0.386 0.000 1.352 189 P CA 0.616 63.010 63.100 -1.178 0.000 0.891 189 P CB 0.273 31.119 31.700 -1.424 0.000 1.383 190 S N -0.264 115.321 115.700 -0.193 0.000 2.365 190 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 190 S C 0.895 175.484 174.600 -0.019 0.000 1.039 190 S CA 0.886 59.037 58.200 -0.082 0.000 1.033 190 S CB -0.988 62.188 63.200 -0.040 0.000 0.887 190 S HN 0.267 nan 8.310 nan 0.000 0.447 191 E N 2.199 122.423 120.200 0.039 0.000 2.259 191 E HA 0.313 4.663 4.350 -0.000 0.000 0.281 191 E C 0.003 176.695 176.600 0.154 0.000 1.027 191 E CA -0.279 56.174 56.400 0.088 0.000 0.838 191 E CB 1.194 30.957 29.700 0.105 0.000 1.066 191 E HN 0.507 nan 8.360 nan 0.000 0.401 192 T N 0.022 114.655 114.554 0.132 0.000 2.918 192 T HA 0.235 4.585 4.350 -0.000 0.000 0.302 192 T C -0.162 174.684 174.700 0.242 0.000 1.045 192 T CA -0.642 61.568 62.100 0.183 0.000 1.114 192 T CB 0.628 69.569 68.868 0.121 0.000 0.965 192 T HN 0.099 nan 8.240 nan 0.000 0.540 193 V N 4.326 124.433 119.914 0.322 0.000 2.443 193 V HA 0.471 4.591 4.120 -0.000 0.000 0.293 193 V C 0.064 176.359 176.094 0.335 0.000 1.021 193 V CA -0.756 61.732 62.300 0.314 0.000 0.848 193 V CB 1.934 33.907 31.823 0.251 0.000 0.998 193 V HN 1.171 nan 8.190 nan 0.000 0.424 194 T N 3.619 118.350 114.554 0.294 0.000 2.807 194 T HA 0.379 4.729 4.350 -0.000 0.000 0.279 194 T C -0.124 174.589 174.700 0.022 0.000 0.993 194 T CA -0.434 61.761 62.100 0.158 0.000 0.970 194 T CB 1.135 70.048 68.868 0.076 0.000 0.950 194 T HN 0.900 nan 8.240 nan 0.000 0.441 195 c N 2.886 121.282 118.600 -0.340 0.000 2.307 195 c HA 0.615 5.185 4.570 -0.000 0.000 0.340 195 c C 0.161 173.967 174.090 -0.473 0.000 1.275 195 c CA -1.415 54.365 56.329 -0.914 0.000 1.811 195 c CB -1.389 40.184 42.510 -1.563 0.000 2.372 195 c HN 0.873 nan 8.230 nan 0.000 0.531 196 N N 2.123 120.582 118.700 -0.401 0.000 2.462 196 N HA 0.483 5.223 4.740 -0.000 0.000 0.242 196 N C -0.743 174.616 175.510 -0.252 0.000 1.010 196 N CA -0.445 52.458 53.050 -0.244 0.000 0.939 196 N CB 1.293 39.691 38.487 -0.148 0.000 1.127 196 N HN 0.633 nan 8.380 nan 0.000 0.509 197 V N 1.431 121.212 119.914 -0.222 0.000 2.407 197 V HA 0.683 4.803 4.120 -0.000 0.000 0.278 197 V C 0.273 176.285 176.094 -0.137 0.000 1.037 197 V CA -0.709 61.474 62.300 -0.196 0.000 0.900 197 V CB 0.940 32.637 31.823 -0.209 0.000 0.983 197 V HN 0.742 nan 8.190 nan 0.000 0.459 198 A N 3.506 126.255 122.820 -0.118 0.000 2.355 198 A HA 0.723 5.043 4.320 -0.000 0.000 0.324 198 A C -0.524 177.037 177.584 -0.039 0.000 1.117 198 A CA -0.512 51.481 52.037 -0.072 0.000 0.785 198 A CB 0.978 19.939 19.000 -0.065 0.000 1.254 198 A HN 0.990 nan 8.150 nan 0.000 0.453 199 H N 3.504 122.495 119.070 -0.132 0.000 2.761 199 H HA 0.292 4.848 4.556 -0.000 0.000 0.263 199 H C -2.508 172.781 175.328 -0.064 0.000 1.292 199 H CA -1.609 54.361 56.048 -0.130 0.000 1.540 199 H CB 1.689 31.360 29.762 -0.152 0.000 1.569 199 H HN 0.369 nan 8.280 nan 0.000 0.510 200 P HA -0.050 nan 4.420 nan 0.000 0.222 200 P C 1.344 178.490 177.300 -0.256 0.000 1.147 200 P CA 1.195 64.179 63.100 -0.194 0.000 0.790 200 P CB 0.216 31.842 31.700 -0.123 0.000 0.780 201 A N 0.033 122.580 122.820 -0.456 0.000 2.015 201 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 201 A C 2.088 179.527 177.584 -0.241 0.000 1.163 201 A CA 2.026 53.858 52.037 -0.341 0.000 0.646 201 A CB -1.073 17.728 19.000 -0.332 0.000 0.806 201 A HN 0.342 nan 8.150 nan 0.000 0.448 202 S N -2.825 112.687 115.700 -0.314 0.000 2.629 202 S HA 0.278 4.748 4.470 -0.000 0.000 0.236 202 S C 0.554 175.143 174.600 -0.018 0.000 1.010 202 S CA 0.822 59.002 58.200 -0.033 0.000 0.981 202 S CB -0.204 63.125 63.200 0.215 0.000 0.919 202 S HN 0.660 nan 8.310 nan 0.000 0.514 203 S N 1.043 116.700 115.700 -0.073 0.000 3.473 203 S HA -0.134 4.336 4.470 -0.000 0.000 0.339 203 S C 0.141 174.733 174.600 -0.013 0.000 1.148 203 S CA 1.161 59.337 58.200 -0.040 0.000 0.969 203 S CB -2.240 60.946 63.200 -0.024 0.000 0.936 203 S HN 0.808 nan 8.310 nan 0.000 0.530 204 T N 2.083 116.642 114.554 0.008 0.000 2.829 204 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 204 T C -0.008 174.691 174.700 -0.002 0.000 0.990 204 T CA -0.403 61.710 62.100 0.022 0.000 1.028 204 T CB 1.425 70.335 68.868 0.070 0.000 0.951 204 T HN 0.136 nan 8.240 nan 0.000 0.460 205 K N 2.422 122.810 120.400 -0.020 0.000 2.463 205 K HA 0.626 4.946 4.320 -0.000 0.000 0.255 205 K C -1.299 175.270 176.600 -0.051 0.000 0.942 205 K CA -0.623 55.640 56.287 -0.040 0.000 0.814 205 K CB 1.924 34.402 32.500 -0.038 0.000 1.122 205 K HN 0.323 nan 8.250 nan 0.000 0.425 206 V N 2.040 121.908 119.914 -0.076 0.000 2.715 206 V HA 0.404 4.524 4.120 -0.000 0.000 0.310 206 V C -0.866 175.168 176.094 -0.101 0.000 1.054 206 V CA -0.845 61.404 62.300 -0.086 0.000 0.928 206 V CB 2.085 33.844 31.823 -0.106 0.000 1.007 206 V HN 0.676 nan 8.190 nan 0.000 0.437 207 D N 2.570 122.921 120.400 -0.082 0.000 2.402 207 D HA 0.356 4.996 4.640 -0.000 0.000 0.252 207 D C -0.590 175.677 176.300 -0.056 0.000 1.294 207 D CA -0.434 53.519 54.000 -0.079 0.000 0.948 207 D CB 1.452 42.222 40.800 -0.050 0.000 1.202 207 D HN 0.260 nan 8.370 nan 0.000 0.561 208 K N 1.680 122.036 120.400 -0.073 0.000 2.240 208 K HA 0.265 4.585 4.320 -0.000 0.000 0.271 208 K C 0.141 176.756 176.600 0.025 0.000 1.018 208 K CA -0.554 55.721 56.287 -0.020 0.000 0.874 208 K CB 2.385 34.872 32.500 -0.022 0.000 1.098 208 K HN 0.247 nan 8.250 nan 0.000 0.458 209 K N 3.893 124.336 120.400 0.071 0.000 2.249 209 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 209 K C -0.188 176.522 176.600 0.183 0.000 1.033 209 K CA -0.579 55.786 56.287 0.130 0.000 0.946 209 K CB 0.639 33.204 32.500 0.108 0.000 1.005 209 K HN 0.348 nan 8.250 nan 0.000 0.469 210 I N 5.257 125.997 120.570 0.282 0.000 2.308 210 I HA 0.089 4.259 4.170 -0.000 0.000 0.293 210 I C -0.205 176.168 176.117 0.426 0.000 1.078 210 I CA -0.406 61.101 61.300 0.345 0.000 1.292 210 I CB 0.783 38.999 38.000 0.360 0.000 1.423 210 I HN 0.322 nan 8.210 nan 0.000 0.493 211 V N 9.965 130.057 119.914 0.297 0.000 2.383 211 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 211 V C -1.697 174.548 176.094 0.251 0.000 1.036 211 V CA -1.492 60.937 62.300 0.214 0.000 0.889 211 V CB 1.429 33.325 31.823 0.121 0.000 0.985 211 V HN 0.587 nan 8.190 nan 0.000 0.459 212 P HA 0.050 nan 4.420 nan 0.000 0.261 212 P C 0.171 177.528 177.300 0.096 0.000 1.173 212 P CA 0.163 63.341 63.100 0.131 0.000 0.760 212 P CB 0.505 32.085 31.700 -0.201 0.000 0.783 213 R N 0.000 120.576 120.500 0.127 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.149 56.100 0.081 0.000 0.921 213 R CB 0.000 30.351 30.300 0.084 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535