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 1xss_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSVITSEMKM ELRMEGAVNG HKFVITGKGS GQPFEGIQNM DLTVIEGGPL DATA SEQUENCE PFAFDILTTV FXXXNRVFVK YPEEIVDYFK QSFPEGYSWE RSMSYEDGGI DATA SEQUENCE CLATNNITMK KDGSNCFVYE IRFDGVNFPA NGPVMQRKTV KWEPSTEKMY DATA SEQUENCE VRDGVLKGDV NMALLLQGGG HYRCDFRTTY KAKKVVQLPD YHFVDHRIEI DATA SEQUENCE TSHDKDYNKV KLYEHAKAHS GLPRLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.832 31.823 0.016 0.000 1.184 2 S N 1.982 117.715 115.700 0.054 0.000 2.489 2 S HA 0.622 5.097 4.470 0.009 0.000 0.291 2 S C 0.562 175.225 174.600 0.104 0.000 1.151 2 S CA 0.092 58.347 58.200 0.092 0.000 1.082 2 S CB 1.680 64.953 63.200 0.122 0.000 1.019 2 S HN 1.622 nan 8.310 nan 0.000 0.492 3 V N 3.436 123.418 119.914 0.113 0.000 3.542 3 V HA 0.475 4.600 4.120 0.009 0.000 0.296 3 V C 0.330 176.463 176.094 0.065 0.000 1.364 3 V CA -0.402 61.950 62.300 0.087 0.000 1.118 3 V CB -0.625 31.245 31.823 0.079 0.000 0.972 3 V HN 0.686 nan 8.190 nan 0.000 0.430 4 I N 1.729 122.351 120.570 0.088 0.000 2.634 4 I HA 0.353 4.528 4.170 0.009 0.000 0.284 4 I C 0.559 176.723 176.117 0.078 0.000 1.124 4 I CA 1.132 62.428 61.300 -0.007 0.000 1.417 4 I CB 0.920 38.874 38.000 -0.077 0.000 1.396 4 I HN 0.324 nan 8.210 nan 0.000 0.571 5 T N 2.387 116.910 114.554 -0.051 0.000 2.916 5 T HA 0.262 4.618 4.350 0.009 0.000 0.292 5 T C 1.157 175.854 174.700 -0.005 0.000 1.064 5 T CA -0.003 62.158 62.100 0.103 0.000 1.011 5 T CB 1.274 70.178 68.868 0.060 0.000 1.152 5 T HN 0.744 nan 8.240 nan 0.000 0.510 6 S N 1.534 117.381 115.700 0.244 0.000 2.402 6 S HA -0.038 4.438 4.470 0.009 0.000 0.233 6 S C 0.408 175.064 174.600 0.095 0.000 1.030 6 S CA 0.996 59.328 58.200 0.219 0.000 1.003 6 S CB -0.396 62.977 63.200 0.288 0.000 0.813 6 S HN 0.752 nan 8.310 nan 0.000 0.477 7 E N 0.690 120.934 120.200 0.073 0.000 2.216 7 E HA 0.599 4.955 4.350 0.009 0.000 0.260 7 E C -1.195 175.436 176.600 0.050 0.000 0.880 7 E CA -0.134 56.312 56.400 0.077 0.000 0.765 7 E CB 1.643 31.384 29.700 0.069 0.000 1.174 7 E HN 0.386 nan 8.360 nan 0.000 0.417 8 M N 2.029 121.695 119.600 0.110 0.000 2.501 8 M HA 0.440 4.925 4.480 0.009 0.000 0.293 8 M C -0.569 175.843 176.300 0.186 0.000 1.192 8 M CA -0.820 54.525 55.300 0.075 0.000 0.886 8 M CB 2.566 35.165 32.600 -0.002 0.000 1.710 8 M HN 0.125 nan 8.290 nan 0.000 0.457 9 K N 2.494 122.946 120.400 0.087 0.000 2.168 9 K HA 0.803 5.128 4.320 0.009 0.000 0.239 9 K C -0.743 175.958 176.600 0.169 0.000 0.999 9 K CA -0.906 55.443 56.287 0.103 0.000 0.900 9 K CB 1.620 34.134 32.500 0.024 0.000 1.111 9 K HN 0.653 nan 8.250 nan 0.000 0.452 10 M N -0.103 119.550 119.600 0.089 0.000 2.470 10 M HA 0.466 4.951 4.480 0.009 0.000 0.285 10 M C -1.822 174.391 176.300 -0.146 0.000 1.213 10 M CA -0.423 54.873 55.300 -0.008 0.000 0.901 10 M CB 2.025 34.586 32.600 -0.064 0.000 1.718 10 M HN 0.582 nan 8.290 nan 0.000 0.469 11 E N 2.869 122.944 120.200 -0.207 0.000 2.293 11 E HA 0.804 5.159 4.350 0.009 0.000 0.270 11 E C -1.398 175.091 176.600 -0.185 0.000 0.879 11 E CA -0.910 55.407 56.400 -0.139 0.000 0.756 11 E CB 3.049 32.720 29.700 -0.050 0.000 1.208 11 E HN 0.709 nan 8.360 nan 0.000 0.428 12 L N -0.801 120.377 121.223 -0.075 0.000 2.479 12 L HA 0.705 5.050 4.340 0.009 0.000 0.255 12 L C -1.133 175.811 176.870 0.122 0.000 1.026 12 L CA -0.888 53.986 54.840 0.057 0.000 0.842 12 L CB 1.950 44.115 42.059 0.178 0.000 1.444 12 L HN 0.469 nan 8.230 nan 0.000 0.409 13 R N 2.262 122.866 120.500 0.173 0.000 2.515 13 R HA 0.720 5.065 4.340 0.009 0.000 0.291 13 R C -1.829 174.589 176.300 0.197 0.000 1.046 13 R CA -0.647 55.550 56.100 0.161 0.000 0.914 13 R CB 1.745 32.107 30.300 0.103 0.000 1.191 13 R HN 1.019 nan 8.270 nan 0.000 0.435 14 M N 3.854 123.605 119.600 0.251 0.000 2.311 14 M HA 0.422 4.907 4.480 0.009 0.000 0.325 14 M C -1.407 174.976 176.300 0.138 0.000 1.061 14 M CA -0.302 55.139 55.300 0.235 0.000 0.957 14 M CB 1.872 34.710 32.600 0.397 0.000 1.646 14 M HN 0.627 nan 8.290 nan 0.000 0.434 15 E N 2.964 123.174 120.200 0.017 0.000 2.222 15 E HA 0.778 5.133 4.350 0.009 0.000 0.267 15 E C -0.644 175.800 176.600 -0.260 0.000 0.884 15 E CA -0.751 55.580 56.400 -0.115 0.000 0.764 15 E CB 2.496 32.152 29.700 -0.074 0.000 1.169 15 E HN 0.959 nan 8.360 nan 0.000 0.413 16 G N 0.764 109.181 108.800 -0.638 0.000 2.561 16 G HA2 0.719 4.684 3.960 0.009 0.000 0.310 16 G HA3 0.719 4.684 3.960 0.009 0.000 0.310 16 G C -1.801 172.614 174.900 -0.808 0.000 1.292 16 G CA -0.148 44.561 45.100 -0.653 0.000 0.811 16 G HN 0.588 nan 8.290 nan 0.000 0.482 17 A N -1.319 121.325 122.820 -0.292 0.000 2.566 17 A HA 0.739 5.065 4.320 0.009 0.000 0.297 17 A C -1.675 176.076 177.584 0.277 0.000 1.059 17 A CA -0.437 51.630 52.037 0.049 0.000 0.691 17 A CB 1.870 20.876 19.000 0.011 0.000 1.282 17 A HN 1.613 nan 8.150 nan 0.000 0.401 18 V N 2.565 122.681 119.914 0.336 0.000 2.482 18 V HA 0.398 4.523 4.120 0.009 0.000 0.295 18 V C 0.010 176.224 176.094 0.200 0.000 1.026 18 V CA -0.516 61.866 62.300 0.136 0.000 0.856 18 V CB 1.243 32.779 31.823 -0.478 0.000 1.001 18 V HN 1.026 nan 8.190 nan 0.000 0.424 19 N N 3.927 122.745 118.700 0.197 0.000 2.721 19 N HA -0.210 4.535 4.740 0.009 0.000 0.249 19 N C 1.164 176.776 175.510 0.171 0.000 1.072 19 N CA 1.921 55.079 53.050 0.180 0.000 0.710 19 N CB -1.056 37.544 38.487 0.189 0.000 0.993 19 N HN 1.529 nan 8.380 nan 0.000 0.547 20 G N -1.596 107.299 108.800 0.158 0.000 2.179 20 G HA2 -0.375 3.590 3.960 0.009 0.000 0.260 20 G HA3 -0.375 3.590 3.960 0.009 0.000 0.260 20 G C -0.115 174.891 174.900 0.177 0.000 0.977 20 G CA 0.578 45.759 45.100 0.134 0.000 0.641 20 G HN 0.865 nan 8.290 nan 0.000 0.533 21 H N 1.787 120.966 119.070 0.180 0.000 2.782 21 H HA 0.586 5.148 4.556 0.009 0.000 0.285 21 H C 0.783 176.303 175.328 0.320 0.000 1.093 21 H CA -0.238 55.954 56.048 0.240 0.000 1.410 21 H CB 0.311 30.255 29.762 0.303 0.000 1.439 21 H HN 0.313 nan 8.280 nan 0.000 0.469 22 K N 4.864 125.189 120.400 -0.126 0.000 2.202 22 K HA 0.302 4.627 4.320 0.009 0.000 0.264 22 K C -0.883 175.740 176.600 0.038 0.000 1.010 22 K CA -0.242 55.992 56.287 -0.089 0.000 0.940 22 K CB 0.837 33.267 32.500 -0.117 0.000 0.983 22 K HN 0.533 nan 8.250 nan 0.000 0.475 23 F N -2.606 117.368 119.950 0.040 0.000 2.719 23 F HA 0.554 5.085 4.527 0.007 0.000 0.309 23 F C -1.639 174.221 175.800 0.101 0.000 1.138 23 F CA -1.327 56.729 58.000 0.094 0.000 0.943 23 F CB 0.900 40.030 39.000 0.216 0.000 1.304 23 F HN 0.110 nan 8.300 nan 0.000 0.445 24 V N 2.875 122.976 119.914 0.313 0.000 2.686 24 V HA 0.630 4.755 4.120 0.009 0.000 0.306 24 V C -0.666 175.613 176.094 0.309 0.000 1.065 24 V CA -0.656 61.775 62.300 0.219 0.000 0.894 24 V CB 1.910 33.801 31.823 0.113 0.000 1.004 24 V HN 0.774 nan 8.190 nan 0.000 0.424 25 I N 3.648 124.416 120.570 0.330 0.000 2.582 25 I HA 0.630 4.805 4.170 0.009 0.000 0.292 25 I C -0.079 176.174 176.117 0.227 0.000 1.066 25 I CA -0.385 61.099 61.300 0.307 0.000 1.053 25 I CB 2.783 41.054 38.000 0.453 0.000 1.241 25 I HN 0.757 nan 8.210 nan 0.000 0.421 26 T N 1.329 115.961 114.554 0.129 0.000 2.932 26 T HA 0.928 5.283 4.350 0.009 0.000 0.289 26 T C -0.287 174.418 174.700 0.007 0.000 1.039 26 T CA -0.891 61.259 62.100 0.082 0.000 1.024 26 T CB 2.318 71.223 68.868 0.061 0.000 1.090 26 T HN 0.876 nan 8.240 nan 0.000 0.496 27 G N 0.567 109.360 108.800 -0.011 0.000 2.677 27 G HA2 0.695 4.660 3.960 0.009 0.000 0.291 27 G HA3 0.695 4.660 3.960 0.009 0.000 0.291 27 G C -1.929 172.939 174.900 -0.053 0.000 1.435 27 G CA -1.280 43.780 45.100 -0.066 0.000 0.826 27 G HN 0.997 nan 8.290 nan 0.000 0.491 28 K N -0.595 119.771 120.400 -0.058 0.000 2.546 28 K HA 0.860 5.186 4.320 0.009 0.000 0.264 28 K C -0.377 176.195 176.600 -0.046 0.000 0.937 28 K CA -0.747 55.508 56.287 -0.053 0.000 0.833 28 K CB 2.312 34.792 32.500 -0.035 0.000 1.378 28 K HN 1.435 nan 8.250 nan 0.000 0.432 29 G N 0.267 109.042 108.800 -0.043 0.000 2.561 29 G HA2 0.605 4.570 3.960 0.009 0.000 0.310 29 G HA3 0.605 4.570 3.960 0.009 0.000 0.310 29 G C -1.583 173.305 174.900 -0.020 0.000 1.292 29 G CA -0.479 44.600 45.100 -0.034 0.000 0.811 29 G HN 0.999 nan 8.290 nan 0.000 0.482 30 S N -1.853 113.828 115.700 -0.031 0.000 2.579 30 S HA 0.926 5.401 4.470 0.009 0.000 0.272 30 S C -0.306 174.252 174.600 -0.069 0.000 1.141 30 S CA 0.036 58.237 58.200 0.001 0.000 0.843 30 S CB 1.828 65.044 63.200 0.026 0.000 1.122 30 S HN 2.245 nan 8.310 nan 0.000 0.468 31 G N -0.034 108.776 108.800 0.016 0.000 2.649 31 G HA2 0.601 4.566 3.960 0.009 0.000 0.290 31 G HA3 0.601 4.566 3.960 0.009 0.000 0.290 31 G C -2.121 172.968 174.900 0.314 0.000 1.426 31 G CA -0.818 44.264 45.100 -0.030 0.000 0.794 31 G HN 0.694 nan 8.290 nan 0.000 0.483 32 Q N 0.711 120.695 119.800 0.307 0.000 2.456 32 Q HA 0.253 4.598 4.340 0.009 0.000 0.252 32 Q C -1.988 174.167 176.000 0.258 0.000 1.042 32 Q CA -1.775 54.175 55.803 0.245 0.000 0.766 32 Q CB 2.867 31.710 28.738 0.174 0.000 1.196 32 Q HN 0.211 nan 8.270 nan 0.000 0.504 33 P HA -0.207 nan 4.420 nan 0.000 0.216 33 P C 0.361 177.566 177.300 -0.159 0.000 1.153 33 P CA 1.519 64.465 63.100 -0.257 0.000 0.858 33 P CB 0.155 31.465 31.700 -0.650 0.000 0.789 34 F N -0.747 119.275 119.950 0.120 0.000 2.558 34 F HA -0.032 4.501 4.527 0.011 0.000 0.298 34 F C 2.000 177.877 175.800 0.127 0.000 1.119 34 F CA 0.442 58.510 58.000 0.112 0.000 1.451 34 F CB -0.315 38.738 39.000 0.087 0.000 1.091 34 F HN -0.087 nan 8.300 nan 0.000 0.563 35 E N -0.193 120.171 120.200 0.273 0.000 2.476 35 E HA 0.147 4.503 4.350 0.009 0.000 0.199 35 E C 1.783 178.520 176.600 0.228 0.000 1.021 35 E CA 0.706 57.240 56.400 0.222 0.000 0.907 35 E CB 0.120 29.924 29.700 0.174 0.000 0.974 35 E HN 0.301 nan 8.360 nan 0.000 0.489 36 G N 2.577 111.518 108.800 0.235 0.000 2.198 36 G HA2 -0.277 3.688 3.960 0.009 0.000 0.260 36 G HA3 -0.277 3.688 3.960 0.009 0.000 0.260 36 G C 0.365 175.407 174.900 0.237 0.000 1.025 36 G CA 0.820 46.067 45.100 0.244 0.000 0.769 36 G HN 0.388 nan 8.290 nan 0.000 0.507 37 I N -2.955 117.714 120.570 0.165 0.000 2.740 37 I HA 0.939 5.115 4.170 0.009 0.000 0.303 37 I C -0.420 175.640 176.117 -0.095 0.000 1.044 37 I CA -1.324 59.964 61.300 -0.020 0.000 1.064 37 I CB 2.262 40.248 38.000 -0.023 0.000 1.249 37 I HN 0.350 nan 8.210 nan 0.000 0.433 38 Q N 3.054 122.686 119.800 -0.280 0.000 2.522 38 Q HA 0.594 4.939 4.340 0.009 0.000 0.285 38 Q C -2.094 173.799 176.000 -0.178 0.000 0.982 38 Q CA -1.026 54.574 55.803 -0.338 0.000 0.805 38 Q CB 2.169 30.443 28.738 -0.774 0.000 1.457 38 Q HN 0.882 nan 8.270 nan 0.000 0.394 39 N N 0.688 119.333 118.700 -0.092 0.000 2.331 39 N HA 0.757 5.502 4.740 0.009 0.000 0.280 39 N C -1.065 174.438 175.510 -0.012 0.000 1.155 39 N CA -0.785 52.284 53.050 0.031 0.000 0.822 39 N CB 2.240 40.800 38.487 0.123 0.000 1.619 39 N HN 0.927 nan 8.380 nan 0.000 0.476 40 M N -1.669 117.941 119.600 0.016 0.000 2.682 40 M HA 0.618 5.103 4.480 0.009 0.000 0.272 40 M C -2.149 174.143 176.300 -0.014 0.000 1.232 40 M CA -0.695 54.599 55.300 -0.010 0.000 0.849 40 M CB 2.332 34.923 32.600 -0.015 0.000 1.695 40 M HN 0.330 nan 8.290 nan 0.000 0.481 41 D N 1.790 122.166 120.400 -0.039 0.000 2.375 41 D HA 0.715 5.360 4.640 0.009 0.000 0.247 41 D C -1.338 174.910 176.300 -0.087 0.000 1.061 41 D CA -0.231 53.736 54.000 -0.054 0.000 0.834 41 D CB 2.225 42.999 40.800 -0.044 0.000 1.247 41 D HN 0.516 nan 8.370 nan 0.000 0.489 42 L N 1.603 122.758 121.223 -0.113 0.000 2.334 42 L HA 0.670 5.015 4.340 0.009 0.000 0.273 42 L C -0.214 176.618 176.870 -0.063 0.000 1.013 42 L CA -0.584 54.172 54.840 -0.140 0.000 0.816 42 L CB 2.059 43.978 42.059 -0.235 0.000 1.278 42 L HN 0.313 nan 8.230 nan 0.000 0.431 43 T N 1.048 115.593 114.554 -0.014 0.000 2.937 43 T HA 0.350 4.705 4.350 0.009 0.000 0.297 43 T C -0.499 174.256 174.700 0.092 0.000 0.991 43 T CA -0.467 61.649 62.100 0.026 0.000 0.990 43 T CB 1.854 70.730 68.868 0.014 0.000 0.991 43 T HN 0.145 nan 8.240 nan 0.000 0.440 44 V N 5.404 125.389 119.914 0.120 0.000 2.427 44 V HA 0.204 4.330 4.120 0.009 0.000 0.268 44 V C 1.484 177.652 176.094 0.124 0.000 1.046 44 V CA -0.056 62.345 62.300 0.167 0.000 0.970 44 V CB 0.015 31.939 31.823 0.169 0.000 1.001 44 V HN 0.912 nan 8.190 nan 0.000 0.476 45 I N 0.984 121.634 120.570 0.134 0.000 3.708 45 I HA 0.460 4.635 4.170 0.009 0.000 0.302 45 I C 0.544 176.721 176.117 0.101 0.000 1.255 45 I CA 0.394 61.753 61.300 0.098 0.000 1.362 45 I CB 0.404 38.454 38.000 0.083 0.000 1.100 45 I HN 0.492 nan 8.210 nan 0.000 0.434 46 E N 0.736 121.018 120.200 0.137 0.000 2.331 46 E HA 0.490 4.846 4.350 0.009 0.000 0.275 46 E C -0.021 176.691 176.600 0.187 0.000 0.895 46 E CA -0.246 56.230 56.400 0.126 0.000 0.753 46 E CB 2.143 31.901 29.700 0.096 0.000 1.216 46 E HN 0.246 nan 8.360 nan 0.000 0.434 47 G N 1.659 110.551 108.800 0.155 0.000 2.176 47 G HA2 -0.237 3.728 3.960 0.009 0.000 0.253 47 G HA3 -0.237 3.728 3.960 0.009 0.000 0.253 47 G C 0.480 175.566 174.900 0.310 0.000 0.979 47 G CA -0.171 45.063 45.100 0.224 0.000 0.641 47 G HN 0.735 nan 8.290 nan 0.000 0.530 48 G N 0.706 109.613 108.800 0.179 0.000 2.503 48 G HA2 0.622 4.587 3.960 0.009 0.000 0.257 48 G HA3 0.622 4.587 3.960 0.009 0.000 0.257 48 G C -1.255 173.698 174.900 0.089 0.000 1.214 48 G CA -0.215 44.950 45.100 0.109 0.000 0.839 48 G HN 0.368 nan 8.290 nan 0.000 0.559 49 P HA 0.251 nan 4.420 nan 0.000 0.286 49 P C 0.005 177.236 177.300 -0.114 0.000 1.269 49 P CA -0.456 62.632 63.100 -0.020 0.000 0.787 49 P CB 1.344 33.029 31.700 -0.026 0.000 0.920 50 L N 5.670 126.758 121.223 -0.224 0.000 2.540 50 L HA 0.034 4.380 4.340 0.009 0.000 0.276 50 L C -0.722 175.791 176.870 -0.595 0.000 1.212 50 L CA -1.016 53.484 54.840 -0.566 0.000 0.893 50 L CB 0.042 41.513 42.059 -0.979 0.000 1.138 50 L HN 0.341 nan 8.230 nan 0.000 0.491 51 P HA 0.003 nan 4.420 nan 0.000 0.255 51 P C -0.345 176.794 177.300 -0.268 0.000 1.248 51 P CA 0.389 63.270 63.100 -0.366 0.000 0.807 51 P CB 0.086 31.595 31.700 -0.318 0.000 1.150 52 F N -1.077 118.695 119.950 -0.297 0.000 2.575 52 F HA 0.812 5.344 4.527 0.007 0.000 0.330 52 F C -0.096 175.491 175.800 -0.356 0.000 1.056 52 F CA -2.428 55.374 58.000 -0.330 0.000 0.964 52 F CB 0.264 39.042 39.000 -0.369 0.000 1.258 52 F HN -0.203 nan 8.300 nan 0.000 0.484 53 A N 1.965 124.704 122.820 -0.135 0.000 2.545 53 A HA 0.109 4.435 4.320 0.009 0.000 0.253 53 A C 0.640 178.143 177.584 -0.134 0.000 1.074 53 A CA -0.223 51.673 52.037 -0.234 0.000 0.760 53 A CB -0.826 18.043 19.000 -0.219 0.000 1.005 53 A HN 0.944 nan 8.150 nan 0.000 0.506 54 F N 1.776 121.456 119.950 -0.450 0.000 2.202 54 F HA -0.190 4.340 4.527 0.006 0.000 0.301 54 F C 1.647 177.439 175.800 -0.014 0.000 1.082 54 F CA 2.276 60.124 58.000 -0.253 0.000 1.313 54 F CB 0.136 38.946 39.000 -0.317 0.000 1.024 54 F HN 0.719 nan 8.300 nan 0.000 0.495 55 D N 0.744 121.213 120.400 0.115 0.000 2.190 55 D HA -0.234 4.411 4.640 0.009 0.000 0.200 55 D C 2.272 178.796 176.300 0.374 0.000 0.992 55 D CA 1.850 55.965 54.000 0.191 0.000 0.854 55 D CB -0.561 40.154 40.800 -0.142 0.000 0.936 55 D HN 0.568 nan 8.370 nan 0.000 0.462 56 I N -2.109 118.592 120.570 0.218 0.000 2.700 56 I HA -0.144 4.031 4.170 0.009 0.000 0.261 56 I C 1.749 178.055 176.117 0.315 0.000 1.219 56 I CA 0.952 62.506 61.300 0.424 0.000 1.463 56 I CB -0.253 37.866 38.000 0.198 0.000 1.092 56 I HN -0.083 nan 8.210 nan 0.000 0.452 57 L N 0.990 122.184 121.223 -0.048 0.000 2.463 57 L HA 0.036 4.382 4.340 0.009 0.000 0.219 57 L C 2.787 179.552 176.870 -0.175 0.000 1.088 57 L CA 0.945 55.538 54.840 -0.413 0.000 0.849 57 L CB -0.741 40.816 42.059 -0.837 0.000 1.012 57 L HN 0.353 nan 8.230 nan 0.000 0.468 58 T N -2.706 112.003 114.554 0.259 0.000 2.737 58 T HA -0.245 4.110 4.350 0.009 0.000 0.269 58 T C 1.829 176.713 174.700 0.306 0.000 1.040 58 T CA 1.995 64.376 62.100 0.468 0.000 1.142 58 T CB -0.982 68.241 68.868 0.593 0.000 0.861 58 T HN 0.440 nan 8.240 nan 0.000 0.456 59 T N -0.754 113.904 114.554 0.173 0.000 3.160 59 T HA 0.166 4.521 4.350 0.009 0.000 0.257 59 T C 1.744 176.486 174.700 0.070 0.000 1.147 59 T CA 0.419 62.545 62.100 0.042 0.000 1.064 59 T CB -0.479 68.345 68.868 -0.074 0.000 0.949 59 T HN 0.312 nan 8.240 nan 0.000 0.526 60 V N -0.349 119.621 119.914 0.095 0.000 2.825 60 V HA 0.278 4.403 4.120 0.009 0.000 0.246 60 V C 1.171 177.401 176.094 0.227 0.000 1.068 60 V CA 0.254 62.687 62.300 0.222 0.000 1.088 60 V CB -0.578 31.330 31.823 0.140 0.000 0.733 60 V HN 0.449 nan 8.190 nan 0.000 0.468 66 R N 2.029 122.380 120.500 -0.247 0.000 2.357 66 R HA 0.198 4.543 4.340 0.009 0.000 0.202 66 R C 0.986 176.980 176.300 -0.509 0.000 1.047 66 R CA 0.588 56.293 56.100 -0.658 0.000 1.034 66 R CB -0.413 28.817 30.300 -1.783 0.000 0.875 66 R HN 0.480 nan 8.270 nan 0.000 0.473 67 V N -0.202 119.527 119.914 -0.309 0.000 2.667 67 V HA -0.094 4.031 4.120 0.009 0.000 0.252 67 V C 0.550 176.420 176.094 -0.374 0.000 1.065 67 V CA 1.084 63.197 62.300 -0.311 0.000 1.083 67 V CB -0.421 31.051 31.823 -0.585 0.000 0.692 67 V HN 0.148 nan 8.190 nan 0.000 0.468 68 F N 0.483 120.393 119.950 -0.067 0.000 2.626 68 F HA 0.426 4.957 4.527 0.006 0.000 0.353 68 F C -0.106 175.692 175.800 -0.004 0.000 1.230 68 F CA 0.017 58.006 58.000 -0.019 0.000 1.298 68 F CB 0.079 39.077 39.000 -0.003 0.000 1.670 68 F HN -0.166 nan 8.300 nan 0.000 0.633 69 V N 1.442 121.437 119.914 0.135 0.000 2.777 69 V HA 0.197 4.322 4.120 0.009 0.000 0.306 69 V C -0.341 175.860 176.094 0.179 0.000 1.112 69 V CA -1.547 60.815 62.300 0.102 0.000 0.917 69 V CB 2.343 34.209 31.823 0.071 0.000 1.018 69 V HN 0.293 nan 8.190 nan 0.000 0.426 70 K N 3.812 124.282 120.400 0.116 0.000 2.292 70 K HA 0.339 4.664 4.320 0.009 0.000 0.290 70 K C -1.450 175.210 176.600 0.099 0.000 1.083 70 K CA -0.202 56.185 56.287 0.166 0.000 0.918 70 K CB 0.183 32.776 32.500 0.156 0.000 1.089 70 K HN 0.612 nan 8.250 nan 0.000 0.473 71 Y N 4.833 125.194 120.300 0.102 0.000 2.320 71 Y HA 0.260 4.816 4.550 0.009 0.000 0.334 71 Y C -1.790 174.144 175.900 0.057 0.000 1.055 71 Y CA -2.023 56.115 58.100 0.063 0.000 1.143 71 Y CB 1.134 39.623 38.460 0.048 0.000 1.193 71 Y HN 0.634 nan 8.280 nan 0.000 0.477 72 P HA 0.010 nan 4.420 nan 0.000 0.270 72 P C 0.593 177.961 177.300 0.113 0.000 1.223 72 P CA -0.151 63.012 63.100 0.105 0.000 0.785 72 P CB 0.764 32.508 31.700 0.074 0.000 0.923 73 E N 1.620 121.863 120.200 0.072 0.000 2.153 73 E HA -0.227 4.128 4.350 0.009 0.000 0.194 73 E C 1.336 177.960 176.600 0.040 0.000 0.988 73 E CA 0.935 57.364 56.400 0.049 0.000 0.811 73 E CB 0.092 29.806 29.700 0.025 0.000 0.746 73 E HN 0.469 nan 8.360 nan 0.000 0.466 74 E N 0.572 120.797 120.200 0.043 0.000 2.418 74 E HA -0.088 4.267 4.350 0.009 0.000 0.197 74 E C 0.653 177.268 176.600 0.026 0.000 1.026 74 E CA 0.409 56.828 56.400 0.032 0.000 0.862 74 E CB -0.078 29.644 29.700 0.037 0.000 0.799 74 E HN 0.345 nan 8.360 nan 0.000 0.518 75 I N 2.097 122.691 120.570 0.041 0.000 2.359 75 I HA 0.130 4.306 4.170 0.009 0.000 0.294 75 I C -0.059 176.047 176.117 -0.018 0.000 0.987 75 I CA -1.143 60.160 61.300 0.005 0.000 1.225 75 I CB 2.147 40.151 38.000 0.008 0.000 1.366 75 I HN -0.244 nan 8.210 nan 0.000 0.466 76 V N 4.956 124.809 119.914 -0.101 0.000 2.529 76 V HA -0.055 4.070 4.120 0.009 0.000 0.292 76 V C 0.328 176.230 176.094 -0.320 0.000 1.028 76 V CA 0.308 62.518 62.300 -0.149 0.000 1.074 76 V CB 0.659 32.418 31.823 -0.108 0.000 0.958 76 V HN 0.658 nan 8.190 nan 0.000 0.481 77 D N 3.708 123.864 120.400 -0.407 0.000 2.479 77 D HA 0.093 4.739 4.640 0.009 0.000 0.218 77 D C 0.572 176.584 176.300 -0.480 0.000 1.131 77 D CA -0.380 53.180 54.000 -0.734 0.000 0.916 77 D CB 0.508 40.963 40.800 -0.575 0.000 1.022 77 D HN 0.577 nan 8.370 nan 0.000 0.515 78 Y N 3.677 123.552 120.300 -0.708 0.000 2.207 78 Y HA -0.252 4.303 4.550 0.009 0.000 0.287 78 Y C 1.069 176.468 175.900 -0.836 0.000 1.156 78 Y CA 1.792 59.423 58.100 -0.782 0.000 1.182 78 Y CB -0.077 37.751 38.460 -1.054 0.000 0.979 78 Y HN 0.326 nan 8.280 nan 0.000 0.521 79 F N -0.075 119.677 119.950 -0.330 0.000 2.149 79 F HA -0.028 4.504 4.527 0.009 0.000 0.294 79 F C 2.225 177.961 175.800 -0.108 0.000 1.095 79 F CA 1.288 59.060 58.000 -0.380 0.000 1.276 79 F CB -0.741 38.024 39.000 -0.392 0.000 1.023 79 F HN -0.229 nan 8.300 nan 0.000 0.480 80 K N 0.257 120.694 120.400 0.062 0.000 2.283 80 K HA -0.156 4.169 4.320 0.009 0.000 0.202 80 K C 1.881 178.549 176.600 0.114 0.000 1.048 80 K CA 1.057 57.421 56.287 0.128 0.000 0.948 80 K CB -0.304 32.235 32.500 0.064 0.000 0.742 80 K HN 0.452 nan 8.250 nan 0.000 0.458 81 Q N 0.166 119.935 119.800 -0.052 0.000 2.172 81 Q HA -0.085 4.260 4.340 0.009 0.000 0.200 81 Q C 2.161 178.099 176.000 -0.104 0.000 0.964 81 Q CA 1.485 57.233 55.803 -0.091 0.000 0.855 81 Q CB 0.043 28.661 28.738 -0.200 0.000 0.918 81 Q HN 0.319 nan 8.270 nan 0.000 0.444 82 S N -0.177 115.405 115.700 -0.196 0.000 2.442 82 S HA -0.075 4.401 4.470 0.009 0.000 0.236 82 S C 0.512 174.934 174.600 -0.296 0.000 1.007 82 S CA 0.226 58.242 58.200 -0.307 0.000 0.965 82 S CB -0.229 62.698 63.200 -0.455 0.000 0.773 82 S HN 0.087 nan 8.310 nan 0.000 0.504 83 F N 2.516 122.503 119.950 0.061 0.000 2.368 83 F HA 0.408 4.939 4.527 0.007 0.000 0.315 83 F C -0.900 174.931 175.800 0.051 0.000 1.145 83 F CA -2.207 55.856 58.000 0.105 0.000 1.095 83 F CB 0.398 39.508 39.000 0.184 0.000 1.286 83 F HN -0.118 nan 8.300 nan 0.000 0.530 84 P HA -0.101 nan 4.420 nan 0.000 0.226 84 P C 0.635 178.051 177.300 0.193 0.000 1.153 84 P CA 1.241 64.522 63.100 0.302 0.000 0.777 84 P CB 0.209 32.009 31.700 0.167 0.000 0.794 85 E N 0.411 120.628 120.200 0.028 0.000 2.070 85 E HA 0.047 4.402 4.350 0.009 0.000 0.197 85 E C 1.481 177.991 176.600 -0.149 0.000 1.004 85 E CA 1.637 58.012 56.400 -0.041 0.000 0.805 85 E CB -0.864 28.795 29.700 -0.068 0.000 0.744 85 E HN 0.382 nan 8.360 nan 0.000 0.451 86 G N -0.949 107.558 108.800 -0.489 0.000 2.548 86 G HA2 -0.058 3.907 3.960 0.009 0.000 0.208 86 G HA3 -0.058 3.907 3.960 0.009 0.000 0.208 86 G C -0.969 173.720 174.900 -0.352 0.000 1.308 86 G CA -0.409 44.151 45.100 -0.900 0.000 0.924 86 G HN 0.430 nan 8.290 nan 0.000 0.540 87 Y N -1.860 118.247 120.300 -0.321 0.000 2.689 87 Y HA 0.848 5.405 4.550 0.012 0.000 0.333 87 Y C -0.118 175.815 175.900 0.056 0.000 1.208 87 Y CA -0.457 57.599 58.100 -0.074 0.000 1.055 87 Y CB 0.894 39.372 38.460 0.031 0.000 1.304 87 Y HN 1.935 nan 8.280 nan 0.000 0.455 88 S N 1.030 116.756 115.700 0.044 0.000 2.632 88 S HA 0.855 5.331 4.470 0.009 0.000 0.289 88 S C -1.539 173.186 174.600 0.209 0.000 1.115 88 S CA -0.608 57.530 58.200 -0.104 0.000 0.889 88 S CB 2.206 65.347 63.200 -0.098 0.000 1.116 88 S HN 1.473 nan 8.310 nan 0.000 0.486 89 W N 0.062 121.358 121.300 -0.006 0.000 3.107 89 W HA 0.757 5.424 4.660 0.012 0.000 0.331 89 W C -1.602 174.843 176.519 -0.122 0.000 1.204 89 W CA -0.758 56.577 57.345 -0.017 0.000 1.184 89 W CB 0.838 30.316 29.460 0.030 0.000 1.421 89 W HN 0.730 nan 8.180 nan 0.000 0.544 90 E N 1.941 122.294 120.200 0.255 0.000 2.256 90 E HA 0.618 4.973 4.350 0.009 0.000 0.267 90 E C -1.124 175.562 176.600 0.144 0.000 0.892 90 E CA -1.078 55.391 56.400 0.115 0.000 0.775 90 E CB 3.410 33.103 29.700 -0.012 0.000 1.207 90 E HN 0.388 nan 8.360 nan 0.000 0.420 91 R N 1.123 121.677 120.500 0.090 0.000 2.604 91 R HA 0.367 4.713 4.340 0.009 0.000 0.270 91 R C -1.622 174.578 176.300 -0.168 0.000 1.052 91 R CA -0.501 55.553 56.100 -0.077 0.000 0.902 91 R CB 1.613 31.828 30.300 -0.141 0.000 1.233 91 R HN 0.673 nan 8.270 nan 0.000 0.455 92 S N 3.854 119.431 115.700 -0.205 0.000 2.454 92 S HA 0.577 5.053 4.470 0.009 0.000 0.306 92 S C -0.284 174.157 174.600 -0.264 0.000 1.100 92 S CA -0.898 57.184 58.200 -0.197 0.000 1.087 92 S CB 1.459 64.581 63.200 -0.129 0.000 1.019 92 S HN 0.577 nan 8.310 nan 0.000 0.480 93 M N 3.087 122.524 119.600 -0.271 0.000 1.999 93 M HA 0.314 4.799 4.480 0.009 0.000 0.299 93 M C -0.268 175.919 176.300 -0.188 0.000 0.900 93 M CA -0.240 54.878 55.300 -0.303 0.000 0.904 93 M CB 1.885 34.232 32.600 -0.421 0.000 1.477 93 M HN 0.718 nan 8.290 nan 0.000 0.403 94 S N 2.938 118.540 115.700 -0.164 0.000 2.410 94 S HA 0.497 4.972 4.470 0.009 0.000 0.304 94 S C -0.952 173.542 174.600 -0.176 0.000 1.095 94 S CA -0.417 57.716 58.200 -0.111 0.000 1.089 94 S CB 0.279 63.441 63.200 -0.064 0.000 0.968 94 S HN 0.456 nan 8.310 nan 0.000 0.480 95 Y N 2.660 122.954 120.300 -0.011 0.000 2.307 95 Y HA 0.196 4.751 4.550 0.008 0.000 0.324 95 Y C 1.779 177.645 175.900 -0.057 0.000 1.238 95 Y CA -0.454 57.596 58.100 -0.083 0.000 1.280 95 Y CB 0.681 39.122 38.460 -0.032 0.000 1.248 95 Y HN 0.767 nan 8.280 nan 0.000 0.508 96 E N -0.187 120.049 120.200 0.060 0.000 2.333 96 E HA -0.198 4.157 4.350 0.009 0.000 0.198 96 E C 0.199 176.901 176.600 0.170 0.000 1.007 96 E CA 1.426 57.887 56.400 0.102 0.000 0.845 96 E CB -0.178 29.579 29.700 0.096 0.000 0.766 96 E HN 0.752 nan 8.360 nan 0.000 0.507 97 D N -0.475 120.093 120.400 0.280 0.000 2.358 97 D HA 0.128 4.773 4.640 0.009 0.000 0.224 97 D C 1.271 177.640 176.300 0.116 0.000 1.123 97 D CA 0.325 54.456 54.000 0.218 0.000 0.833 97 D CB 0.519 41.489 40.800 0.283 0.000 0.946 97 D HN 0.319 nan 8.370 nan 0.000 0.505 98 G N -0.527 108.320 108.800 0.078 0.000 2.258 98 G HA2 -0.185 3.781 3.960 0.009 0.000 0.233 98 G HA3 -0.185 3.781 3.960 0.009 0.000 0.233 98 G C 0.746 175.572 174.900 -0.123 0.000 1.006 98 G CA -0.080 45.014 45.100 -0.010 0.000 0.620 98 G HN 0.780 nan 8.290 nan 0.000 0.511 99 G N -0.029 108.646 108.800 -0.209 0.000 2.491 99 G HA2 0.513 4.478 3.960 0.009 0.000 0.238 99 G HA3 0.513 4.478 3.960 0.009 0.000 0.238 99 G C -0.294 174.332 174.900 -0.457 0.000 1.277 99 G CA 0.676 45.262 45.100 -0.857 0.000 0.851 99 G HN 1.378 nan 8.290 nan 0.000 0.573 100 I N 0.308 120.552 120.570 -0.543 0.000 2.775 100 I HA 0.489 4.664 4.170 0.009 0.000 0.295 100 I C -1.027 175.080 176.117 -0.016 0.000 1.287 100 I CA -0.735 60.509 61.300 -0.093 0.000 1.029 100 I CB 1.703 39.642 38.000 -0.102 0.000 1.282 100 I HN 0.562 nan 8.210 nan 0.000 0.426 101 C N 6.610 125.941 119.300 0.051 0.000 2.712 101 C HA 0.700 5.165 4.460 0.009 0.000 0.308 101 C C -0.582 174.228 174.990 -0.300 0.000 1.201 101 C CA -0.726 58.207 59.018 -0.141 0.000 1.554 101 C CB 1.587 29.228 27.740 -0.165 0.000 2.117 101 C HN 0.551 nan 8.230 nan 0.000 0.480 102 L N 2.360 123.339 121.223 -0.406 0.000 2.362 102 L HA 0.884 5.230 4.340 0.009 0.000 0.271 102 L C 0.001 176.621 176.870 -0.417 0.000 1.002 102 L CA -0.210 54.435 54.840 -0.325 0.000 0.818 102 L CB 1.635 43.567 42.059 -0.212 0.000 1.298 102 L HN 0.849 nan 8.230 nan 0.000 0.420 103 A N 1.108 123.770 122.820 -0.264 0.000 2.572 103 A HA 0.896 5.221 4.320 0.009 0.000 0.295 103 A C -0.692 176.763 177.584 -0.215 0.000 1.072 103 A CA -0.486 51.426 52.037 -0.208 0.000 0.691 103 A CB 2.178 21.137 19.000 -0.067 0.000 1.291 103 A HN 0.659 nan 8.150 nan 0.000 0.404 104 T N -1.035 113.291 114.554 -0.381 0.000 2.909 104 T HA 0.703 5.058 4.350 0.009 0.000 0.299 104 T C -0.895 173.310 174.700 -0.825 0.000 1.073 104 T CA -0.704 61.058 62.100 -0.563 0.000 0.999 104 T CB 1.610 70.287 68.868 -0.318 0.000 1.098 104 T HN 0.780 nan 8.240 nan 0.000 0.477 105 N N 1.373 119.366 118.700 -1.178 0.000 2.454 105 N HA 0.345 5.090 4.740 0.009 0.000 0.291 105 N C -1.725 173.364 175.510 -0.702 0.000 1.079 105 N CA -0.557 51.890 53.050 -1.005 0.000 0.893 105 N CB 1.357 38.964 38.487 -1.467 0.000 1.512 105 N HN 0.705 nan 8.380 nan 0.000 0.497 106 N N 4.075 122.552 118.700 -0.372 0.000 2.437 106 N HA 0.399 5.145 4.740 0.009 0.000 0.259 106 N C -1.306 174.116 175.510 -0.146 0.000 0.983 106 N CA -0.336 52.570 53.050 -0.241 0.000 0.937 106 N CB 0.780 39.188 38.487 -0.132 0.000 1.122 106 N HN 0.422 nan 8.380 nan 0.000 0.499 107 I N 2.575 123.029 120.570 -0.193 0.000 2.354 107 I HA 0.364 4.540 4.170 0.009 0.000 0.292 107 I C 0.321 176.556 176.117 0.197 0.000 0.989 107 I CA -0.609 60.709 61.300 0.030 0.000 1.188 107 I CB 1.584 39.509 38.000 -0.125 0.000 1.342 107 I HN 0.528 nan 8.210 nan 0.000 0.457 108 T N 2.829 117.600 114.554 0.362 0.000 2.888 108 T HA 0.698 5.054 4.350 0.009 0.000 0.288 108 T C -0.558 174.450 174.700 0.513 0.000 1.063 108 T CA -0.979 61.339 62.100 0.362 0.000 1.010 108 T CB 2.299 71.283 68.868 0.193 0.000 1.214 108 T HN 0.438 nan 8.240 nan 0.000 0.533 109 M N 1.132 120.967 119.600 0.393 0.000 2.326 109 M HA 0.423 4.908 4.480 0.009 0.000 0.306 109 M C -0.717 175.647 176.300 0.106 0.000 1.054 109 M CA -0.785 54.653 55.300 0.229 0.000 0.922 109 M CB 2.227 34.971 32.600 0.241 0.000 1.632 109 M HN 0.609 nan 8.290 nan 0.000 0.436 110 K N 3.246 123.664 120.400 0.029 0.000 2.401 110 K HA 0.100 4.426 4.320 0.009 0.000 0.278 110 K C 0.277 176.881 176.600 0.007 0.000 1.018 110 K CA -0.125 56.173 56.287 0.018 0.000 0.981 110 K CB 0.627 33.124 32.500 -0.005 0.000 0.933 110 K HN 0.427 nan 8.250 nan 0.000 0.477 111 K N 2.632 123.043 120.400 0.018 0.000 2.684 111 K HA -0.003 4.323 4.320 0.009 0.000 0.215 111 K C -0.117 176.486 176.600 0.005 0.000 1.073 111 K CA 0.142 56.438 56.287 0.015 0.000 1.197 111 K CB 0.080 32.594 32.500 0.025 0.000 0.955 111 K HN 0.605 nan 8.250 nan 0.000 0.473 112 D N -0.111 120.287 120.400 -0.003 0.000 2.369 112 D HA 0.064 4.709 4.640 0.009 0.000 0.211 112 D C 0.921 177.215 176.300 -0.011 0.000 1.077 112 D CA 0.301 54.299 54.000 -0.004 0.000 0.842 112 D CB 0.135 40.933 40.800 -0.004 0.000 0.947 112 D HN 0.308 nan 8.370 nan 0.000 0.509 113 G N 1.251 110.040 108.800 -0.019 0.000 2.143 113 G HA2 -0.349 3.616 3.960 0.009 0.000 0.249 113 G HA3 -0.349 3.616 3.960 0.009 0.000 0.249 113 G C 0.933 175.812 174.900 -0.034 0.000 0.981 113 G CA 0.661 45.747 45.100 -0.024 0.000 0.665 113 G HN 0.590 nan 8.290 nan 0.000 0.528 114 S N 0.301 115.976 115.700 -0.043 0.000 2.593 114 S HA 0.133 4.608 4.470 0.009 0.000 0.217 114 S C 1.037 175.590 174.600 -0.079 0.000 0.966 114 S CA 0.669 58.841 58.200 -0.047 0.000 0.914 114 S CB -0.179 62.998 63.200 -0.037 0.000 0.776 114 S HN 0.920 nan 8.310 nan 0.000 0.523 115 N N 0.482 119.112 118.700 -0.118 0.000 2.705 115 N HA -0.167 4.579 4.740 0.009 0.000 0.255 115 N C -0.607 174.741 175.510 -0.270 0.000 1.008 115 N CA 0.944 53.873 53.050 -0.202 0.000 0.742 115 N CB -2.099 36.306 38.487 -0.137 0.000 0.906 115 N HN 0.592 nan 8.380 nan 0.000 0.541 116 C N 1.152 120.284 119.300 -0.279 0.000 2.441 116 C HA 0.682 5.147 4.460 0.009 0.000 0.318 116 C C -0.025 174.819 174.990 -0.243 0.000 1.222 116 C CA -0.937 57.946 59.018 -0.225 0.000 1.474 116 C CB 0.211 27.901 27.740 -0.083 0.000 2.125 116 C HN 0.267 nan 8.230 nan 0.000 0.479 117 F N 4.026 123.993 119.950 0.030 0.000 2.377 117 F HA 0.644 5.175 4.527 0.007 0.000 0.328 117 F C 0.435 176.259 175.800 0.039 0.000 1.094 117 F CA -0.329 57.731 58.000 0.099 0.000 1.093 117 F CB 1.306 40.447 39.000 0.236 0.000 1.214 117 F HN 0.280 nan 8.300 nan 0.000 0.518 118 V N 2.874 123.003 119.914 0.357 0.000 2.577 118 V HA 0.352 4.478 4.120 0.009 0.000 0.303 118 V C -1.218 175.109 176.094 0.389 0.000 1.042 118 V CA -0.959 61.465 62.300 0.206 0.000 0.872 118 V CB 1.343 33.258 31.823 0.152 0.000 0.998 118 V HN 0.404 nan 8.190 nan 0.000 0.423 119 Y N 2.074 122.457 120.300 0.139 0.000 2.341 119 Y HA 0.575 5.133 4.550 0.014 0.000 0.337 119 Y C 0.329 176.256 175.900 0.046 0.000 1.014 119 Y CA -1.944 56.207 58.100 0.084 0.000 1.111 119 Y CB 1.476 40.007 38.460 0.118 0.000 1.194 119 Y HN 0.703 nan 8.280 nan 0.000 0.462 120 E N 4.249 124.532 120.200 0.139 0.000 2.114 120 E HA 0.555 4.911 4.350 0.009 0.000 0.266 120 E C -1.469 175.116 176.600 -0.024 0.000 0.896 120 E CA -0.256 56.177 56.400 0.054 0.000 0.750 120 E CB 0.594 30.299 29.700 0.008 0.000 1.121 120 E HN 0.660 nan 8.360 nan 0.000 0.413 121 I N 3.550 124.129 120.570 0.016 0.000 2.474 121 I HA 0.459 4.635 4.170 0.009 0.000 0.294 121 I C -0.292 175.806 176.117 -0.032 0.000 1.005 121 I CA -1.025 60.248 61.300 -0.045 0.000 1.113 121 I CB 1.871 39.901 38.000 0.049 0.000 1.289 121 I HN 0.368 nan 8.210 nan 0.000 0.436 122 R N 5.285 125.735 120.500 -0.082 0.000 2.561 122 R HA 0.593 4.938 4.340 0.009 0.000 0.297 122 R C -2.054 174.248 176.300 0.003 0.000 0.969 122 R CA -0.488 55.580 56.100 -0.054 0.000 0.879 122 R CB 1.213 31.456 30.300 -0.096 0.000 1.178 122 R HN 0.468 nan 8.270 nan 0.000 0.445 123 F N 3.398 123.271 119.950 -0.129 0.000 2.557 123 F HA 0.534 5.066 4.527 0.009 0.000 0.316 123 F C -1.458 174.297 175.800 -0.076 0.000 1.141 123 F CA -0.597 57.357 58.000 -0.077 0.000 0.922 123 F CB 1.933 40.935 39.000 0.002 0.000 1.194 123 F HN 0.541 nan 8.300 nan 0.000 0.443 124 D N 3.830 124.067 120.400 -0.272 0.000 2.896 124 D HA 0.537 5.183 4.640 0.009 0.000 0.241 124 D C -0.877 175.320 176.300 -0.172 0.000 1.188 124 D CA -0.467 53.473 54.000 -0.100 0.000 0.879 124 D CB 2.326 43.066 40.800 -0.100 0.000 1.553 124 D HN 0.808 nan 8.370 nan 0.000 0.515 125 G N 0.095 108.937 108.800 0.069 0.000 2.638 125 G HA2 0.654 4.619 3.960 0.009 0.000 0.302 125 G HA3 0.654 4.619 3.960 0.009 0.000 0.302 125 G C -0.574 174.443 174.900 0.195 0.000 1.365 125 G CA -0.634 44.578 45.100 0.186 0.000 0.987 125 G HN 0.369 nan 8.290 nan 0.000 0.495 126 V N -0.979 118.978 119.914 0.072 0.000 3.182 126 V HA 0.689 4.814 4.120 0.009 0.000 0.308 126 V C 0.462 176.452 176.094 -0.173 0.000 1.240 126 V CA -0.886 61.426 62.300 0.019 0.000 1.063 126 V CB 1.270 33.087 31.823 -0.010 0.000 1.076 126 V HN 1.007 nan 8.190 nan 0.000 0.446 127 N N -0.789 117.860 118.700 -0.085 0.000 2.741 127 N HA -0.179 4.567 4.740 0.009 0.000 0.250 127 N C -1.020 174.378 175.510 -0.186 0.000 1.115 127 N CA 0.725 53.700 53.050 -0.125 0.000 0.724 127 N CB -1.082 37.317 38.487 -0.148 0.000 1.090 127 N HN 0.618 nan 8.380 nan 0.000 0.558 128 F N 1.177 121.138 119.950 0.018 0.000 2.445 128 F HA 0.296 4.829 4.527 0.009 0.000 0.359 128 F C -1.599 174.201 175.800 -0.001 0.000 1.101 128 F CA -1.875 56.126 58.000 0.002 0.000 1.177 128 F CB 0.479 39.461 39.000 -0.031 0.000 1.110 128 F HN -0.160 nan 8.300 nan 0.000 0.522 129 P HA 0.048 nan 4.420 nan 0.000 0.268 129 P C 0.148 177.489 177.300 0.068 0.000 1.204 129 P CA 0.155 63.303 63.100 0.080 0.000 0.768 129 P CB 0.971 32.702 31.700 0.053 0.000 0.842 130 A N 4.047 126.894 122.820 0.046 0.000 1.978 130 A HA -0.218 4.107 4.320 0.009 0.000 0.220 130 A C 1.492 179.076 177.584 0.000 0.000 1.170 130 A CA 1.968 54.021 52.037 0.027 0.000 0.636 130 A CB -1.244 17.770 19.000 0.022 0.000 0.810 130 A HN 0.805 nan 8.150 nan 0.000 0.448 131 N N -0.904 117.794 118.700 -0.005 0.000 2.268 131 N HA 0.240 4.985 4.740 0.009 0.000 0.204 131 N C 0.758 176.239 175.510 -0.050 0.000 1.124 131 N CA 0.210 53.245 53.050 -0.025 0.000 0.838 131 N CB 0.160 38.636 38.487 -0.018 0.000 0.994 131 N HN 0.319 nan 8.380 nan 0.000 0.489 132 G N 1.681 110.450 108.800 -0.050 0.000 2.562 132 G HA2 0.193 4.158 3.960 0.009 0.000 0.275 132 G HA3 0.193 4.158 3.960 0.009 0.000 0.275 132 G C -1.249 173.534 174.900 -0.195 0.000 1.196 132 G CA -1.225 43.807 45.100 -0.113 0.000 0.908 132 G HN -0.020 nan 8.290 nan 0.000 0.524 133 P HA -0.078 nan 4.420 nan 0.000 0.222 133 P C 1.722 178.831 177.300 -0.319 0.000 1.147 133 P CA 0.519 63.403 63.100 -0.361 0.000 0.790 133 P CB 0.264 31.645 31.700 -0.532 0.000 0.780 134 V N -0.060 119.657 119.914 -0.330 0.000 2.302 134 V HA -0.141 3.984 4.120 0.009 0.000 0.243 134 V C 2.616 178.569 176.094 -0.234 0.000 1.036 134 V CA 1.576 63.680 62.300 -0.328 0.000 1.020 134 V CB -0.968 30.511 31.823 -0.574 0.000 0.657 134 V HN 0.006 nan 8.190 nan 0.000 0.453 135 M N -0.563 118.939 119.600 -0.164 0.000 2.394 135 M HA -0.017 4.468 4.480 0.009 0.000 0.264 135 M C 1.824 178.063 176.300 -0.101 0.000 1.073 135 M CA 1.194 56.439 55.300 -0.092 0.000 1.111 135 M CB -0.916 31.669 32.600 -0.026 0.000 1.401 135 M HN 0.315 nan 8.290 nan 0.000 0.448 136 Q N 0.275 120.003 119.800 -0.120 0.000 2.319 136 Q HA 0.170 4.515 4.340 0.009 0.000 0.202 136 Q C -0.116 175.806 176.000 -0.131 0.000 0.896 136 Q CA -0.014 55.722 55.803 -0.110 0.000 0.942 136 Q CB 0.214 28.892 28.738 -0.100 0.000 1.083 136 Q HN 0.459 nan 8.270 nan 0.000 0.510 137 R N 0.756 121.156 120.500 -0.167 0.000 3.188 137 R HA -0.187 4.158 4.340 0.009 0.000 0.247 137 R C -0.053 176.151 176.300 -0.161 0.000 0.918 137 R CA 0.538 56.522 56.100 -0.193 0.000 0.629 137 R CB -1.443 28.732 30.300 -0.208 0.000 1.087 137 R HN 0.156 nan 8.270 nan 0.000 0.462 138 K N 0.123 120.424 120.400 -0.165 0.000 2.455 138 K HA 0.041 4.366 4.320 0.009 0.000 0.206 138 K C 0.615 177.131 176.600 -0.140 0.000 1.027 138 K CA 0.365 56.570 56.287 -0.136 0.000 1.113 138 K CB 0.918 33.338 32.500 -0.133 0.000 0.850 138 K HN 0.406 nan 8.250 nan 0.000 0.503 139 T N -3.009 111.449 114.554 -0.160 0.000 2.913 139 T HA 0.253 4.608 4.350 0.009 0.000 0.287 139 T C 1.141 175.774 174.700 -0.112 0.000 1.008 139 T CA -0.803 61.205 62.100 -0.153 0.000 1.067 139 T CB 1.840 70.588 68.868 -0.200 0.000 0.996 139 T HN -0.200 nan 8.240 nan 0.000 0.513 140 V N 1.481 121.340 119.914 -0.091 0.000 2.806 140 V HA 0.342 4.467 4.120 0.009 0.000 0.239 140 V C 0.602 176.694 176.094 -0.003 0.000 1.113 140 V CA 1.067 63.347 62.300 -0.032 0.000 1.137 140 V CB -0.516 31.293 31.823 -0.025 0.000 0.865 140 V HN 1.167 nan 8.190 nan 0.000 0.482 141 K N -2.033 118.347 120.400 -0.033 0.000 2.809 141 K HA 0.205 4.530 4.320 0.009 0.000 0.293 141 K C -2.164 174.438 176.600 0.003 0.000 1.061 141 K CA -0.877 55.428 56.287 0.029 0.000 0.837 141 K CB 0.555 33.131 32.500 0.126 0.000 1.524 141 K HN -0.005 nan 8.250 nan 0.000 0.370 142 W N 1.524 122.915 121.300 0.152 0.000 2.376 142 W HA 0.316 4.981 4.660 0.008 0.000 0.322 142 W C 0.349 176.940 176.519 0.119 0.000 1.160 142 W CA -0.284 57.141 57.345 0.133 0.000 1.218 142 W CB 1.148 30.673 29.460 0.108 0.000 1.205 142 W HN 0.324 nan 8.180 nan 0.000 0.559 143 E N 3.411 123.840 120.200 0.382 0.000 2.345 143 E HA 0.211 4.567 4.350 0.009 0.000 0.259 143 E C -1.835 174.880 176.600 0.192 0.000 1.117 143 E CA -1.478 55.070 56.400 0.246 0.000 0.913 143 E CB -0.137 29.672 29.700 0.183 0.000 1.057 143 E HN 0.086 nan 8.360 nan 0.000 0.432 144 P HA -0.002 nan 4.420 nan 0.000 0.271 144 P C -0.445 176.889 177.300 0.057 0.000 1.244 144 P CA -0.005 63.157 63.100 0.104 0.000 0.793 144 P CB 0.652 32.407 31.700 0.090 0.000 0.984 145 S N -1.395 114.334 115.700 0.048 0.000 2.656 145 S HA 0.615 5.091 4.470 0.009 0.000 0.273 145 S C -1.087 173.552 174.600 0.064 0.000 1.168 145 S CA -0.643 57.563 58.200 0.011 0.000 0.817 145 S CB 1.251 64.396 63.200 -0.093 0.000 1.146 145 S HN 0.342 nan 8.310 nan 0.000 0.475 146 T N 1.339 115.924 114.554 0.051 0.000 2.906 146 T HA 0.445 4.800 4.350 0.009 0.000 0.302 146 T C -1.030 173.732 174.700 0.104 0.000 1.002 146 T CA -0.414 61.744 62.100 0.096 0.000 0.988 146 T CB 1.144 70.060 68.868 0.080 0.000 0.972 146 T HN 0.702 nan 8.240 nan 0.000 0.447 147 E N 2.707 122.987 120.200 0.133 0.000 2.259 147 E HA 0.320 4.676 4.350 0.009 0.000 0.281 147 E C -0.719 175.899 176.600 0.030 0.000 1.027 147 E CA -0.792 55.659 56.400 0.085 0.000 0.838 147 E CB 0.542 30.333 29.700 0.152 0.000 1.066 147 E HN 0.140 nan 8.360 nan 0.000 0.401 148 K N 4.236 124.639 120.400 0.006 0.000 2.253 148 K HA 0.282 4.607 4.320 0.009 0.000 0.277 148 K C -0.521 175.894 176.600 -0.308 0.000 1.053 148 K CA -0.166 56.018 56.287 -0.171 0.000 0.892 148 K CB 0.935 33.447 32.500 0.021 0.000 1.102 148 K HN 0.470 nan 8.250 nan 0.000 0.469 149 M N 4.690 123.863 119.600 -0.712 0.000 2.180 149 M HA 0.333 4.818 4.480 0.009 0.000 0.350 149 M C -0.909 174.996 176.300 -0.659 0.000 1.125 149 M CA -0.826 54.071 55.300 -0.673 0.000 1.031 149 M CB 0.540 32.513 32.600 -1.045 0.000 1.623 149 M HN 0.569 nan 8.290 nan 0.000 0.451 150 Y N 0.176 120.197 120.300 -0.464 0.000 2.544 150 Y HA 0.727 5.283 4.550 0.010 0.000 0.342 150 Y C -1.043 174.773 175.900 -0.141 0.000 1.062 150 Y CA -1.531 56.414 58.100 -0.257 0.000 1.023 150 Y CB 0.356 38.780 38.460 -0.060 0.000 1.308 150 Y HN 0.292 nan 8.280 nan 0.000 0.457 151 V N 3.557 123.456 119.914 -0.025 0.000 2.649 151 V HA 0.566 4.691 4.120 0.009 0.000 0.292 151 V C -0.259 175.830 176.094 -0.007 0.000 1.055 151 V CA -0.141 62.102 62.300 -0.096 0.000 1.023 151 V CB 1.107 32.903 31.823 -0.045 0.000 0.992 151 V HN 0.761 nan 8.190 nan 0.000 0.480 152 R N 3.155 123.612 120.500 -0.073 0.000 2.512 152 R HA 0.356 4.701 4.340 0.009 0.000 0.291 152 R C -0.790 175.496 176.300 -0.024 0.000 1.097 152 R CA -0.397 55.699 56.100 -0.007 0.000 0.940 152 R CB 0.484 30.776 30.300 -0.013 0.000 1.198 152 R HN 0.740 nan 8.270 nan 0.000 0.429 153 D N 3.937 124.338 120.400 0.001 0.000 2.689 153 D HA -0.186 4.459 4.640 0.009 0.000 0.237 153 D C 0.691 176.989 176.300 -0.004 0.000 1.148 153 D CA 2.125 56.125 54.000 -0.000 0.000 0.656 153 D CB -1.057 39.743 40.800 -0.001 0.000 1.050 153 D HN 1.091 nan 8.370 nan 0.000 0.426 154 G N -2.364 106.433 108.800 -0.005 0.000 2.205 154 G HA2 -0.256 3.709 3.960 0.009 0.000 0.261 154 G HA3 -0.256 3.709 3.960 0.009 0.000 0.261 154 G C 0.495 175.401 174.900 0.009 0.000 0.980 154 G CA 1.180 46.283 45.100 0.006 0.000 0.632 154 G HN 1.267 nan 8.290 nan 0.000 0.533 155 V N -2.561 117.331 119.914 -0.036 0.000 3.181 155 V HA 0.933 5.058 4.120 0.009 0.000 0.314 155 V C 0.048 175.992 176.094 -0.250 0.000 1.173 155 V CA -1.362 60.894 62.300 -0.072 0.000 1.052 155 V CB 1.995 33.809 31.823 -0.015 0.000 1.123 155 V HN 0.787 nan 8.190 nan 0.000 0.454 156 L N 1.941 122.911 121.223 -0.422 0.000 2.307 156 L HA 0.675 5.020 4.340 0.009 0.000 0.284 156 L C -0.225 176.496 176.870 -0.249 0.000 1.023 156 L CA -0.184 54.364 54.840 -0.487 0.000 0.810 156 L CB 1.161 42.655 42.059 -0.943 0.000 1.231 156 L HN 0.733 nan 8.230 nan 0.000 0.423 157 K N 3.542 123.674 120.400 -0.448 0.000 2.156 157 K HA 0.790 5.115 4.320 0.009 0.000 0.254 157 K C -0.419 175.932 176.600 -0.415 0.000 0.950 157 K CA -0.628 55.337 56.287 -0.538 0.000 0.849 157 K CB 1.961 33.835 32.500 -1.043 0.000 1.100 157 K HN 0.801 nan 8.250 nan 0.000 0.434 158 G N 2.028 110.724 108.800 -0.174 0.000 2.737 158 G HA2 0.397 4.362 3.960 0.009 0.000 0.290 158 G HA3 0.397 4.362 3.960 0.009 0.000 0.290 158 G C -1.297 173.605 174.900 0.003 0.000 1.482 158 G CA -0.455 44.649 45.100 0.006 0.000 1.017 158 G HN 0.324 nan 8.290 nan 0.000 0.529 159 D N 0.651 121.099 120.400 0.081 0.000 2.362 159 D HA 0.581 5.227 4.640 0.009 0.000 0.247 159 D C -0.744 175.585 176.300 0.049 0.000 1.050 159 D CA -0.303 53.754 54.000 0.094 0.000 0.839 159 D CB 2.701 43.606 40.800 0.174 0.000 1.283 159 D HN 0.337 nan 8.370 nan 0.000 0.477 160 V N 2.229 122.144 119.914 0.002 0.000 2.851 160 V HA 0.360 4.485 4.120 0.009 0.000 0.307 160 V C -1.298 174.683 176.094 -0.188 0.000 1.129 160 V CA -0.788 61.454 62.300 -0.098 0.000 0.932 160 V CB 1.982 33.691 31.823 -0.189 0.000 1.024 160 V HN 0.474 nan 8.190 nan 0.000 0.426 161 N N 7.298 125.912 118.700 -0.143 0.000 2.401 161 N HA 0.448 5.193 4.740 0.009 0.000 0.255 161 N C -0.433 174.949 175.510 -0.213 0.000 1.110 161 N CA -0.364 52.601 53.050 -0.141 0.000 0.949 161 N CB 0.621 39.066 38.487 -0.070 0.000 1.110 161 N HN 0.540 nan 8.380 nan 0.000 0.490 162 M N 1.763 121.185 119.600 -0.297 0.000 2.598 162 M HA 0.654 5.139 4.480 0.009 0.000 0.317 162 M C -0.379 175.966 176.300 0.076 0.000 1.201 162 M CA -0.851 54.295 55.300 -0.257 0.000 0.971 162 M CB 1.638 33.769 32.600 -0.783 0.000 1.657 162 M HN 0.443 nan 8.290 nan 0.000 0.470 163 A N 2.507 125.503 122.820 0.293 0.000 2.459 163 A HA 0.744 5.069 4.320 0.009 0.000 0.296 163 A C -1.490 176.313 177.584 0.365 0.000 1.039 163 A CA -0.648 51.567 52.037 0.296 0.000 0.698 163 A CB 1.255 20.345 19.000 0.150 0.000 1.261 163 A HN 0.794 nan 8.150 nan 0.000 0.405 164 L N 2.618 123.950 121.223 0.183 0.000 2.275 164 L HA 0.425 4.770 4.340 0.009 0.000 0.288 164 L C -0.213 176.699 176.870 0.070 0.000 1.046 164 L CA -0.843 53.968 54.840 -0.048 0.000 0.805 164 L CB 1.472 43.390 42.059 -0.235 0.000 1.193 164 L HN 0.752 nan 8.230 nan 0.000 0.426 165 L N 5.094 126.314 121.223 -0.005 0.000 2.367 165 L HA 0.342 4.687 4.340 0.009 0.000 0.275 165 L C -0.512 176.247 176.870 -0.185 0.000 1.129 165 L CA 0.465 55.148 54.840 -0.260 0.000 0.839 165 L CB 0.496 42.475 42.059 -0.134 0.000 1.133 165 L HN 0.394 nan 8.230 nan 0.000 0.453 166 L N 4.983 126.076 121.223 -0.217 0.000 2.360 166 L HA 0.342 4.687 4.340 0.009 0.000 0.271 166 L C 1.279 178.082 176.870 -0.112 0.000 1.057 166 L CA -0.566 54.192 54.840 -0.136 0.000 0.803 166 L CB 1.274 43.266 42.059 -0.112 0.000 1.207 166 L HN 0.718 nan 8.230 nan 0.000 0.445 167 Q N 1.662 121.410 119.800 -0.087 0.000 2.096 167 Q HA -0.125 4.221 4.340 0.009 0.000 0.204 167 Q C 1.675 177.642 176.000 -0.054 0.000 0.982 167 Q CA 1.629 57.396 55.803 -0.061 0.000 0.850 167 Q CB -0.130 28.577 28.738 -0.053 0.000 0.901 167 Q HN 0.967 nan 8.270 nan 0.000 0.422 168 G N -0.114 108.651 108.800 -0.058 0.000 3.124 168 G HA2 0.357 4.323 3.960 0.009 0.000 0.212 168 G HA3 0.357 4.323 3.960 0.009 0.000 0.212 168 G C 0.304 175.178 174.900 -0.043 0.000 1.181 168 G CA 0.251 45.325 45.100 -0.044 0.000 0.803 168 G HN 0.476 nan 8.290 nan 0.000 0.529 169 G N -1.662 107.101 108.800 -0.062 0.000 2.712 169 G HA2 0.491 4.457 3.960 0.009 0.000 0.686 169 G HA3 0.491 4.457 3.960 0.009 0.000 0.686 169 G C 0.440 175.293 174.900 -0.079 0.000 1.321 169 G CA -0.045 45.015 45.100 -0.066 0.000 0.813 169 G HN 2.213 nan 8.290 nan 0.000 0.599 170 G N -0.116 108.629 108.800 -0.093 0.000 2.756 170 G HA2 0.381 4.346 3.960 0.009 0.000 0.678 170 G HA3 0.381 4.346 3.960 0.009 0.000 0.678 170 G C -0.541 174.235 174.900 -0.207 0.000 1.349 170 G CA 0.617 45.697 45.100 -0.033 0.000 0.847 170 G HN 2.058 nan 8.290 nan 0.000 0.548 171 H N -1.547 117.571 119.070 0.079 0.000 2.731 171 H HA 0.668 5.229 4.556 0.009 0.000 0.368 171 H C -0.930 174.512 175.328 0.190 0.000 1.168 171 H CA -0.421 55.694 56.048 0.112 0.000 1.181 171 H CB 1.862 31.680 29.762 0.094 0.000 1.743 171 H HN 0.741 nan 8.280 nan 0.000 0.547 172 Y N 1.981 122.379 120.300 0.164 0.000 2.376 172 Y HA 0.379 4.934 4.550 0.008 0.000 0.326 172 Y C -0.825 175.209 175.900 0.223 0.000 0.970 172 Y CA -1.025 57.168 58.100 0.155 0.000 1.248 172 Y CB 0.473 38.989 38.460 0.094 0.000 1.117 172 Y HN 0.483 nan 8.280 nan 0.000 0.476 173 R N 3.996 124.516 120.500 0.033 0.000 2.490 173 R HA 0.477 4.822 4.340 0.009 0.000 0.278 173 R C -0.991 175.213 176.300 -0.159 0.000 1.069 173 R CA -0.239 55.846 56.100 -0.026 0.000 1.080 173 R CB 1.180 31.489 30.300 0.015 0.000 1.030 173 R HN 0.779 nan 8.270 nan 0.000 0.491 174 C N 2.153 121.389 119.300 -0.106 0.000 2.686 174 C HA 0.363 4.828 4.460 0.009 0.000 0.318 174 C C -1.484 173.431 174.990 -0.125 0.000 1.160 174 C CA -0.693 58.182 59.018 -0.240 0.000 1.396 174 C CB 1.486 28.998 27.740 -0.380 0.000 1.924 174 C HN 0.697 nan 8.230 nan 0.000 0.471 175 D N 4.136 124.491 120.400 -0.076 0.000 2.256 175 D HA 0.488 5.133 4.640 0.009 0.000 0.240 175 D C -0.696 175.701 176.300 0.162 0.000 1.062 175 D CA 0.036 54.036 54.000 -0.001 0.000 0.832 175 D CB 0.958 41.747 40.800 -0.018 0.000 1.135 175 D HN 0.328 nan 8.370 nan 0.000 0.484 176 F N 1.901 121.741 119.950 -0.183 0.000 2.404 176 F HA 0.433 4.966 4.527 0.009 0.000 0.339 176 F C 0.862 176.572 175.800 -0.151 0.000 1.105 176 F CA -0.660 57.219 58.000 -0.201 0.000 1.087 176 F CB 0.998 39.844 39.000 -0.257 0.000 1.143 176 F HN -0.086 nan 8.300 nan 0.000 0.491 177 R N 2.205 122.695 120.500 -0.017 0.000 2.467 177 R HA 0.380 4.725 4.340 0.009 0.000 0.299 177 R C -0.990 175.218 176.300 -0.153 0.000 1.120 177 R CA -0.423 55.644 56.100 -0.055 0.000 0.940 177 R CB 1.542 31.816 30.300 -0.043 0.000 1.161 177 R HN 0.551 nan 8.270 nan 0.000 0.506 178 T N 1.106 115.528 114.554 -0.220 0.000 2.888 178 T HA 0.496 4.851 4.350 0.009 0.000 0.284 178 T C -0.051 174.381 174.700 -0.446 0.000 1.017 178 T CA -0.348 61.513 62.100 -0.397 0.000 1.022 178 T CB 1.948 70.412 68.868 -0.675 0.000 1.013 178 T HN 0.219 nan 8.240 nan 0.000 0.465 179 T N 2.856 117.171 114.554 -0.398 0.000 2.809 179 T HA 0.478 4.833 4.350 0.009 0.000 0.284 179 T C -1.230 173.342 174.700 -0.214 0.000 0.992 179 T CA -0.495 61.442 62.100 -0.273 0.000 0.957 179 T CB 0.299 69.095 68.868 -0.121 0.000 0.942 179 T HN 0.399 nan 8.240 nan 0.000 0.439 180 Y N 2.141 122.499 120.300 0.097 0.000 2.330 180 Y HA 0.512 5.067 4.550 0.008 0.000 0.336 180 Y C 0.719 176.780 175.900 0.268 0.000 1.036 180 Y CA -0.942 57.342 58.100 0.306 0.000 1.125 180 Y CB 1.210 39.861 38.460 0.319 0.000 1.194 180 Y HN 0.334 nan 8.280 nan 0.000 0.469 181 K N 2.632 123.347 120.400 0.525 0.000 2.572 181 K HA 0.661 4.987 4.320 0.009 0.000 0.244 181 K C -0.722 176.076 176.600 0.331 0.000 0.965 181 K CA -0.702 55.801 56.287 0.361 0.000 0.943 181 K CB 1.661 34.276 32.500 0.191 0.000 1.154 181 K HN 0.752 nan 8.250 nan 0.000 0.447 182 A N 2.563 125.519 122.820 0.227 0.000 2.462 182 A HA 0.068 4.393 4.320 0.009 0.000 0.243 182 A C 0.521 178.090 177.584 -0.025 0.000 1.076 182 A CA -0.008 51.995 52.037 -0.057 0.000 0.773 182 A CB 0.220 18.936 19.000 -0.473 0.000 1.010 182 A HN 0.784 nan 8.150 nan 0.000 0.493 183 K N 0.582 120.949 120.400 -0.055 0.000 2.525 183 K HA 0.008 4.333 4.320 0.009 0.000 0.192 183 K C 0.284 176.846 176.600 -0.064 0.000 1.029 183 K CA 0.923 57.181 56.287 -0.049 0.000 1.029 183 K CB -0.203 32.262 32.500 -0.059 0.000 0.814 183 K HN 0.777 nan 8.250 nan 0.000 0.503 184 K N -1.780 118.563 120.400 -0.096 0.000 2.555 184 K HA 0.273 4.599 4.320 0.009 0.000 0.279 184 K C -0.844 175.691 176.600 -0.108 0.000 0.986 184 K CA -0.964 55.271 56.287 -0.087 0.000 0.880 184 K CB 1.413 33.861 32.500 -0.088 0.000 1.474 184 K HN -0.303 nan 8.250 nan 0.000 0.433 185 V N 2.044 121.910 119.914 -0.079 0.000 2.485 185 V HA 0.204 4.330 4.120 0.009 0.000 0.287 185 V C 0.262 176.289 176.094 -0.112 0.000 1.022 185 V CA -0.107 62.148 62.300 -0.076 0.000 1.067 185 V CB 0.288 32.084 31.823 -0.046 0.000 0.967 185 V HN 0.584 nan 8.190 nan 0.000 0.479 186 V N 2.820 122.648 119.914 -0.143 0.000 3.130 186 V HA 0.627 4.753 4.120 0.009 0.000 0.310 186 V C -0.536 175.495 176.094 -0.104 0.000 1.158 186 V CA -1.179 61.014 62.300 -0.179 0.000 1.029 186 V CB 2.183 33.784 31.823 -0.370 0.000 1.057 186 V HN 0.606 nan 8.190 nan 0.000 0.436 187 Q N 1.671 121.416 119.800 -0.093 0.000 2.337 187 Q HA 0.462 4.808 4.340 0.009 0.000 0.270 187 Q C -0.668 175.331 176.000 -0.001 0.000 1.002 187 Q CA 0.170 55.946 55.803 -0.045 0.000 0.888 187 Q CB 1.236 29.942 28.738 -0.052 0.000 1.222 187 Q HN 0.703 nan 8.270 nan 0.000 0.400 188 L N 5.361 126.598 121.223 0.024 0.000 2.312 188 L HA 0.406 4.752 4.340 0.009 0.000 0.281 188 L C -1.741 175.132 176.870 0.005 0.000 1.070 188 L CA -1.779 53.087 54.840 0.043 0.000 0.805 188 L CB 0.976 43.050 42.059 0.026 0.000 1.174 188 L HN 0.388 nan 8.230 nan 0.000 0.434 189 P HA 0.239 nan 4.420 nan 0.000 0.278 189 P C -1.230 176.101 177.300 0.051 0.000 1.258 189 P CA -0.613 62.486 63.100 -0.001 0.000 0.811 189 P CB 1.302 32.998 31.700 -0.007 0.000 1.063 190 D N -0.492 119.952 120.400 0.074 0.000 2.423 190 D HA 0.118 4.764 4.640 0.009 0.000 0.255 190 D C -0.127 176.292 176.300 0.197 0.000 1.174 190 D CA -0.113 53.955 54.000 0.114 0.000 1.008 190 D CB 0.072 40.928 40.800 0.093 0.000 1.101 190 D HN 0.336 nan 8.370 nan 0.000 0.516 191 Y N 1.847 122.166 120.300 0.031 0.000 2.810 191 Y HA -0.026 4.530 4.550 0.010 0.000 0.332 191 Y C 0.820 176.642 175.900 -0.131 0.000 1.243 191 Y CA 0.969 59.028 58.100 -0.069 0.000 1.537 191 Y CB -0.006 38.389 38.460 -0.110 0.000 1.265 191 Y HN 0.355 nan 8.280 nan 0.000 0.572 192 H N 3.229 121.896 119.070 -0.671 0.000 2.984 192 H HA 0.489 5.050 4.556 0.009 0.000 0.277 192 H C -1.945 172.674 175.328 -1.183 0.000 1.502 192 H CA -1.246 54.372 56.048 -0.715 0.000 1.195 192 H CB 0.801 30.406 29.762 -0.263 0.000 1.866 192 H HN 0.486 nan 8.280 nan 0.000 0.594 193 F N -0.676 119.083 119.950 -0.317 0.000 2.603 193 F HA 0.588 5.120 4.527 0.009 0.000 0.317 193 F C -0.507 175.009 175.800 -0.473 0.000 1.066 193 F CA -1.044 56.655 58.000 -0.501 0.000 0.941 193 F CB 2.524 41.095 39.000 -0.715 0.000 1.291 193 F HN 0.282 nan 8.300 nan 0.000 0.472 194 V N 1.618 121.428 119.914 -0.173 0.000 2.488 194 V HA 0.300 4.426 4.120 0.009 0.000 0.293 194 V C -1.142 174.814 176.094 -0.231 0.000 1.027 194 V CA -0.840 61.300 62.300 -0.266 0.000 0.862 194 V CB 1.546 33.168 31.823 -0.335 0.000 1.008 194 V HN 0.603 nan 8.190 nan 0.000 0.428 195 D N 3.469 123.775 120.400 -0.157 0.000 2.302 195 D HA 0.447 5.093 4.640 0.009 0.000 0.248 195 D C -0.209 175.932 176.300 -0.264 0.000 1.094 195 D CA 0.144 54.094 54.000 -0.083 0.000 0.897 195 D CB 0.781 41.572 40.800 -0.014 0.000 1.200 195 D HN 0.524 nan 8.370 nan 0.000 0.429 196 H N 1.113 120.143 119.070 -0.066 0.000 2.865 196 H HA 0.551 5.112 4.556 0.009 0.000 0.372 196 H C -0.396 174.915 175.328 -0.029 0.000 1.173 196 H CA -0.710 55.296 56.048 -0.070 0.000 1.147 196 H CB 2.640 32.355 29.762 -0.079 0.000 1.805 196 H HN 0.244 nan 8.280 nan 0.000 0.553 197 R N 2.313 122.907 120.500 0.158 0.000 2.695 197 R HA 0.303 4.649 4.340 0.009 0.000 0.288 197 R C -1.808 174.606 176.300 0.191 0.000 1.344 197 R CA -0.320 55.881 56.100 0.169 0.000 1.005 197 R CB 1.113 31.525 30.300 0.186 0.000 1.233 197 R HN 0.631 nan 8.270 nan 0.000 0.442 198 I N 2.855 123.543 120.570 0.196 0.000 2.460 198 I HA 0.463 4.638 4.170 0.009 0.000 0.298 198 I C -0.982 175.315 176.117 0.300 0.000 0.989 198 I CA -0.432 61.000 61.300 0.220 0.000 1.173 198 I CB 1.588 39.693 38.000 0.175 0.000 1.338 198 I HN 0.704 nan 8.210 nan 0.000 0.456 199 E N 6.735 127.129 120.200 0.324 0.000 2.343 199 E HA 0.423 4.778 4.350 0.009 0.000 0.278 199 E C -1.288 175.489 176.600 0.294 0.000 0.910 199 E CA -0.704 55.882 56.400 0.311 0.000 0.757 199 E CB 2.832 32.704 29.700 0.288 0.000 1.218 199 E HN 0.489 nan 8.360 nan 0.000 0.435 200 I N 2.597 123.328 120.570 0.268 0.000 2.301 200 I HA 0.047 4.223 4.170 0.009 0.000 0.292 200 I C 1.380 177.604 176.117 0.177 0.000 1.046 200 I CA 0.089 61.531 61.300 0.237 0.000 1.282 200 I CB 0.877 39.033 38.000 0.260 0.000 1.409 200 I HN 0.714 nan 8.210 nan 0.000 0.484 201 T N 0.647 115.279 114.554 0.130 0.000 3.067 201 T HA 0.071 4.427 4.350 0.009 0.000 0.257 201 T C 0.638 175.340 174.700 0.004 0.000 1.105 201 T CA -0.086 62.050 62.100 0.060 0.000 1.104 201 T CB 0.253 69.139 68.868 0.031 0.000 0.925 201 T HN 0.477 nan 8.240 nan 0.000 0.498 202 S N 0.499 116.198 115.700 -0.001 0.000 2.558 202 S HA 0.542 5.017 4.470 0.009 0.000 0.277 202 S C -1.980 172.554 174.600 -0.110 0.000 1.143 202 S CA -0.858 57.277 58.200 -0.110 0.000 0.865 202 S CB 1.208 64.341 63.200 -0.113 0.000 1.102 202 S HN 0.919 nan 8.310 nan 0.000 0.454 203 H N 0.121 119.037 119.070 -0.257 0.000 3.060 203 H HA 0.619 5.179 4.556 0.008 0.000 0.330 203 H C -1.457 173.623 175.328 -0.413 0.000 1.305 203 H CA -0.843 54.958 56.048 -0.412 0.000 1.209 203 H CB 0.242 29.588 29.762 -0.693 0.000 1.913 203 H HN 0.505 nan 8.280 nan 0.000 0.534 204 D N 0.679 120.926 120.400 -0.256 0.000 2.423 204 D HA 0.137 4.783 4.640 0.009 0.000 0.255 204 D C 1.186 177.394 176.300 -0.152 0.000 1.174 204 D CA -0.843 53.031 54.000 -0.211 0.000 1.008 204 D CB 1.184 41.900 40.800 -0.139 0.000 1.101 204 D HN 0.720 nan 8.370 nan 0.000 0.516 205 K N -0.742 119.595 120.400 -0.104 0.000 2.052 205 K HA -0.208 4.117 4.320 0.009 0.000 0.215 205 K C 0.409 177.021 176.600 0.019 0.000 1.053 205 K CA 1.958 58.222 56.287 -0.039 0.000 0.934 205 K CB -0.085 32.400 32.500 -0.025 0.000 0.717 205 K HN 0.410 nan 8.250 nan 0.000 0.450 206 D N -0.929 119.488 120.400 0.028 0.000 2.358 206 D HA 0.016 4.661 4.640 0.009 0.000 0.224 206 D C -0.572 175.853 176.300 0.207 0.000 1.123 206 D CA 0.006 54.076 54.000 0.116 0.000 0.833 206 D CB 0.225 41.048 40.800 0.038 0.000 0.946 206 D HN 0.241 nan 8.370 nan 0.000 0.505 207 Y N 0.154 120.388 120.300 -0.109 0.000 3.589 207 Y HA -0.266 4.288 4.550 0.008 0.000 0.218 207 Y C 1.309 177.089 175.900 -0.200 0.000 1.234 207 Y CA -0.061 57.893 58.100 -0.242 0.000 1.576 207 Y CB -2.654 35.597 38.460 -0.348 0.000 1.487 207 Y HN 0.138 nan 8.280 nan 0.000 0.616 208 N N 0.236 118.928 118.700 -0.013 0.000 2.416 208 N HA -0.028 4.717 4.740 0.009 0.000 0.177 208 N C 0.322 175.813 175.510 -0.032 0.000 1.036 208 N CA 0.927 53.984 53.050 0.012 0.000 0.901 208 N CB 0.248 38.742 38.487 0.011 0.000 0.976 208 N HN 0.230 nan 8.380 nan 0.000 0.444 209 K N 1.054 121.393 120.400 -0.103 0.000 2.463 209 K HA 0.448 4.773 4.320 0.009 0.000 0.255 209 K C -1.038 175.441 176.600 -0.201 0.000 0.942 209 K CA -0.490 55.724 56.287 -0.121 0.000 0.814 209 K CB 2.798 35.240 32.500 -0.097 0.000 1.122 209 K HN -0.309 nan 8.250 nan 0.000 0.425 210 V N 2.427 122.209 119.914 -0.220 0.000 2.760 210 V HA 0.396 4.521 4.120 0.009 0.000 0.309 210 V C -0.441 175.584 176.094 -0.115 0.000 1.077 210 V CA -1.009 61.143 62.300 -0.247 0.000 0.910 210 V CB 2.496 33.978 31.823 -0.569 0.000 1.008 210 V HN 0.572 nan 8.190 nan 0.000 0.424 211 K N 3.377 123.745 120.400 -0.054 0.000 2.206 211 K HA 0.752 5.078 4.320 0.009 0.000 0.264 211 K C -1.672 174.972 176.600 0.072 0.000 0.967 211 K CA -0.598 55.688 56.287 -0.002 0.000 0.844 211 K CB 1.667 34.160 32.500 -0.011 0.000 1.099 211 K HN 0.489 nan 8.250 nan 0.000 0.441 212 L N 4.477 125.764 121.223 0.107 0.000 2.354 212 L HA 0.533 4.878 4.340 0.009 0.000 0.269 212 L C -1.759 175.246 176.870 0.225 0.000 1.005 212 L CA -0.672 54.280 54.840 0.187 0.000 0.819 212 L CB 1.595 43.781 42.059 0.212 0.000 1.311 212 L HN 0.692 nan 8.230 nan 0.000 0.423 213 Y N 2.648 123.012 120.300 0.108 0.000 2.504 213 Y HA 0.641 5.196 4.550 0.008 0.000 0.344 213 Y C -1.272 174.702 175.900 0.124 0.000 1.023 213 Y CA -0.527 57.624 58.100 0.086 0.000 1.020 213 Y CB 1.563 40.067 38.460 0.073 0.000 1.282 213 Y HN 0.719 nan 8.280 nan 0.000 0.454 214 E N 4.608 124.465 120.200 -0.572 0.000 2.308 214 E HA 0.235 4.591 4.350 0.009 0.000 0.275 214 E C -2.135 174.177 176.600 -0.480 0.000 0.890 214 E CA -0.761 55.439 56.400 -0.334 0.000 0.754 214 E CB 1.691 31.355 29.700 -0.060 0.000 1.207 214 E HN 0.931 nan 8.360 nan 0.000 0.426 215 H N 2.040 120.932 119.070 -0.296 0.000 2.589 215 H HA 0.760 5.321 4.556 0.009 0.000 0.351 215 H C -1.791 173.514 175.328 -0.039 0.000 1.074 215 H CA -0.621 55.335 56.048 -0.153 0.000 1.203 215 H CB 1.663 31.425 29.762 0.001 0.000 1.558 215 H HN 0.531 nan 8.280 nan 0.000 0.522 216 A N 5.069 127.850 122.820 -0.065 0.000 2.486 216 A HA 0.494 4.819 4.320 0.009 0.000 0.300 216 A C -1.516 175.931 177.584 -0.229 0.000 1.048 216 A CA -0.848 51.038 52.037 -0.251 0.000 0.696 216 A CB 1.998 20.857 19.000 -0.234 0.000 1.278 216 A HN 0.696 nan 8.150 nan 0.000 0.405 217 K N 1.572 121.798 120.400 -0.290 0.000 2.513 217 K HA 0.712 5.037 4.320 0.009 0.000 0.251 217 K C -0.617 175.866 176.600 -0.196 0.000 0.939 217 K CA -0.406 55.771 56.287 -0.183 0.000 0.793 217 K CB 2.061 34.487 32.500 -0.124 0.000 1.241 217 K HN 1.139 nan 8.250 nan 0.000 0.431 218 A N 2.623 125.256 122.820 -0.312 0.000 2.293 218 A HA 0.672 4.998 4.320 0.009 0.000 0.302 218 A C -0.941 176.593 177.584 -0.084 0.000 1.119 218 A CA -0.109 51.692 52.037 -0.393 0.000 0.823 218 A CB 0.158 18.497 19.000 -1.102 0.000 1.097 218 A HN 1.006 nan 8.150 nan 0.000 0.491 219 H N -2.568 116.498 119.070 -0.007 0.000 2.932 219 H HA 0.563 5.124 4.556 0.009 0.000 0.307 219 H C -0.196 175.293 175.328 0.267 0.000 1.391 219 H CA -0.115 55.984 56.048 0.085 0.000 1.130 219 H CB 0.751 30.544 29.762 0.052 0.000 1.836 219 H HN 0.443 nan 8.280 nan 0.000 0.522 220 S N -0.096 115.846 115.700 0.405 0.000 2.582 220 S HA 0.553 5.029 4.470 0.009 0.000 0.234 220 S C 0.997 175.947 174.600 0.584 0.000 0.961 220 S CA 0.047 58.502 58.200 0.425 0.000 0.953 220 S CB -0.736 62.613 63.200 0.248 0.000 0.800 220 S HN 1.603 nan 8.310 nan 0.000 0.471 221 G N 1.126 110.337 108.800 0.685 0.000 2.757 221 G HA2 -0.063 3.902 3.960 0.009 0.000 0.638 221 G HA3 -0.063 3.902 3.960 0.009 0.000 0.638 221 G C -0.733 174.222 174.900 0.093 0.000 1.344 221 G CA -0.575 44.657 45.100 0.220 0.000 0.855 221 G HN 0.794 nan 8.290 nan 0.000 0.537 222 L N 1.600 122.806 121.223 -0.029 0.000 2.499 222 L HA 0.537 4.882 4.340 0.009 0.000 0.273 222 L C -1.134 175.744 176.870 0.013 0.000 1.195 222 L CA -0.664 54.155 54.840 -0.034 0.000 0.882 222 L CB -0.080 41.944 42.059 -0.058 0.000 1.133 222 L HN 0.569 nan 8.230 nan 0.000 0.483 223 P HA 0.155 nan 4.420 nan 0.000 0.269 223 P C -0.047 177.262 177.300 0.016 0.000 1.215 223 P CA -0.307 62.807 63.100 0.024 0.000 0.780 223 P CB 0.437 32.146 31.700 0.014 0.000 0.898 224 R N 1.867 122.380 120.500 0.021 0.000 2.148 224 R HA 0.034 4.379 4.340 0.009 0.000 0.223 224 R C 0.105 176.409 176.300 0.007 0.000 1.088 224 R CA 0.768 56.876 56.100 0.013 0.000 0.985 224 R CB -0.467 29.842 30.300 0.016 0.000 0.880 224 R HN 0.336 nan 8.270 nan 0.000 0.451 225 L N 2.089 123.316 121.223 0.007 0.000 2.276 225 L HA 0.431 4.777 4.340 0.009 0.000 0.286 225 L C 0.569 177.439 176.870 -0.001 0.000 1.061 225 L CA -0.859 53.983 54.840 0.003 0.000 0.807 225 L CB 1.470 43.533 42.059 0.005 0.000 1.177 225 L HN 0.189 nan 8.230 nan 0.000 0.429 226 A N 0.000 122.818 122.820 -0.003 0.000 2.254 226 A HA 0.000 4.325 4.320 0.009 0.000 0.244 226 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 226 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486