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 2fbe_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPEFQV DXTFDVDTAN NYLIISEDLR SFRSGDLSQN RKEQAERFDT DATA SEQUENCE ALCVLGTPRF TSGRHYWEVD VGTSQVWDVG VCKESVNRQG KIELSSEHGF DATA SEQUENCE LTVGCREGKV FAASTVPXTP LWVSPQLHRV GIFLDVGXRS IAFYNVSDGC DATA SEQUENCE HIYTFIEIPV CEPWRPFFAH KRGSQDDQSI LSICSVINPS AASAPVSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.696 174.900 -0.341 0.000 0.946 1 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 2 P HA 0.227 nan 4.420 nan 0.000 0.259 2 P C 0.347 177.291 177.300 -0.594 0.000 1.307 2 P CA 0.433 63.074 63.100 -0.764 0.000 0.768 2 P CB -0.505 30.949 31.700 -0.410 0.000 1.199 3 L N -5.321 115.647 121.223 -0.425 0.000 4.192 3 L HA -0.229 4.111 4.340 -0.000 0.000 0.403 3 L C 0.934 177.631 176.870 -0.288 0.000 1.163 3 L CA 0.117 54.741 54.840 -0.360 0.000 0.937 3 L CB -2.691 39.091 42.059 -0.463 0.000 2.134 3 L HN 0.325 nan 8.230 nan 0.000 0.754 4 G N -0.920 107.739 108.800 -0.235 0.000 2.433 4 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.211 4 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.211 4 G C 0.426 175.167 174.900 -0.265 0.000 1.214 4 G CA 0.385 45.366 45.100 -0.198 0.000 1.271 4 G HN 0.635 nan 8.290 nan 0.000 0.503 5 S N 0.883 116.396 115.700 -0.311 0.000 2.506 5 S HA 0.322 4.792 4.470 -0.000 0.000 0.230 5 S C -1.894 172.422 174.600 -0.474 0.000 1.066 5 S CA 0.762 58.715 58.200 -0.412 0.000 0.940 5 S CB -0.587 62.470 63.200 -0.238 0.000 0.818 5 S HN 0.570 nan 8.310 nan 0.000 0.518 6 P HA -0.071 nan 4.420 nan 0.000 0.231 6 P C -0.132 177.181 177.300 0.022 0.000 1.048 6 P CA 0.790 63.868 63.100 -0.037 0.000 0.925 6 P CB -0.816 30.963 31.700 0.133 0.000 0.852 7 E N 3.670 123.843 120.200 -0.044 0.000 1.171 7 E HA -0.226 4.124 4.350 -0.000 0.000 0.344 7 E C -0.654 176.166 176.600 0.367 0.000 0.544 7 E CA 0.176 56.613 56.400 0.062 0.000 1.283 7 E CB -0.598 29.149 29.700 0.080 0.000 0.485 7 E HN 0.358 nan 8.360 nan 0.000 0.366 8 F N 2.845 122.938 119.950 0.239 0.000 2.471 8 F HA 0.040 4.567 4.527 -0.000 0.000 0.353 8 F C 1.281 177.251 175.800 0.284 0.000 1.113 8 F CA -0.850 57.332 58.000 0.304 0.000 1.262 8 F CB 0.786 39.919 39.000 0.221 0.000 1.146 8 F HN 0.388 nan 8.300 nan 0.000 0.578 9 Q N 2.547 122.657 119.800 0.516 0.000 2.655 9 Q HA 0.180 4.520 4.340 -0.000 0.000 0.228 9 Q C 0.667 176.804 176.000 0.228 0.000 1.186 9 Q CA -0.149 55.856 55.803 0.337 0.000 1.004 9 Q CB 0.796 29.717 28.738 0.305 0.000 1.242 9 Q HN 0.574 nan 8.270 nan 0.000 0.558 10 V N 0.736 120.780 119.914 0.217 0.000 2.250 10 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 10 V C 0.819 176.960 176.094 0.078 0.000 1.060 10 V CA 2.113 64.502 62.300 0.149 0.000 1.030 10 V CB -0.440 31.465 31.823 0.137 0.000 0.643 10 V HN 0.662 nan 8.190 nan 0.000 0.445 14 F N 1.589 121.431 119.950 -0.180 0.000 2.396 14 F HA 0.386 4.913 4.527 0.000 0.000 0.343 14 F C 1.128 176.843 175.800 -0.143 0.000 1.104 14 F CA -0.478 57.391 58.000 -0.219 0.000 1.161 14 F CB 0.782 39.616 39.000 -0.276 0.000 1.146 14 F HN 0.639 nan 8.300 nan 0.000 0.522 15 D N 3.738 124.178 120.400 0.066 0.000 2.367 15 D HA -0.034 4.606 4.640 -0.000 0.000 0.255 15 D C 1.149 177.463 176.300 0.023 0.000 1.300 15 D CA 0.289 54.304 54.000 0.025 0.000 0.959 15 D CB 0.959 41.774 40.800 0.025 0.000 1.064 15 D HN 0.477 nan 8.370 nan 0.000 0.509 16 V N 4.279 124.203 119.914 0.015 0.000 2.453 16 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 16 V C 1.143 177.233 176.094 -0.007 0.000 1.068 16 V CA 1.931 64.229 62.300 -0.005 0.000 1.070 16 V CB -0.096 31.728 31.823 0.000 0.000 0.664 16 V HN 0.488 nan 8.190 nan 0.000 0.461 17 D N -0.220 120.184 120.400 0.007 0.000 2.378 17 D HA -0.058 4.582 4.640 -0.000 0.000 0.227 17 D C 1.976 178.301 176.300 0.042 0.000 1.012 17 D CA 1.458 55.467 54.000 0.015 0.000 0.905 17 D CB 0.138 40.946 40.800 0.012 0.000 0.895 17 D HN 0.780 nan 8.370 nan 0.000 0.532 18 T N -2.830 111.758 114.554 0.056 0.000 2.990 18 T HA 0.342 4.692 4.350 -0.000 0.000 0.249 18 T C 1.057 175.818 174.700 0.101 0.000 1.039 18 T CA -0.124 62.059 62.100 0.138 0.000 1.036 18 T CB 0.289 69.267 68.868 0.183 0.000 0.994 18 T HN 0.034 nan 8.240 nan 0.000 0.489 19 A N 2.449 125.249 122.820 -0.034 0.000 2.546 19 A HA 0.353 4.673 4.320 -0.000 0.000 0.243 19 A C 0.358 177.893 177.584 -0.081 0.000 1.063 19 A CA -0.266 51.682 52.037 -0.147 0.000 0.757 19 A CB -0.646 18.233 19.000 -0.201 0.000 0.991 19 A HN 0.597 nan 8.150 nan 0.000 0.503 20 N N 2.432 121.063 118.700 -0.114 0.000 2.468 20 N HA -0.040 4.700 4.740 -0.000 0.000 0.265 20 N C 1.069 176.532 175.510 -0.079 0.000 1.199 20 N CA 0.093 53.116 53.050 -0.044 0.000 0.928 20 N CB 0.340 38.815 38.487 -0.020 0.000 1.059 20 N HN 0.608 nan 8.380 nan 0.000 0.467 21 N N 2.323 120.951 118.700 -0.119 0.000 2.242 21 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 21 N C 0.323 175.777 175.510 -0.092 0.000 1.005 21 N CA 1.255 54.218 53.050 -0.145 0.000 0.877 21 N CB -0.174 38.179 38.487 -0.223 0.000 0.983 21 N HN 0.643 nan 8.380 nan 0.000 0.439 22 Y N 0.194 120.488 120.300 -0.011 0.000 2.561 22 Y HA 0.123 4.673 4.550 -0.000 0.000 0.291 22 Y C 0.444 176.342 175.900 -0.003 0.000 1.141 22 Y CA -0.311 57.785 58.100 -0.005 0.000 1.303 22 Y CB -0.115 38.344 38.460 -0.003 0.000 1.015 22 Y HN -0.066 nan 8.280 nan 0.000 0.547 23 L N 0.781 122.064 121.223 0.099 0.000 2.319 23 L HA 0.197 4.537 4.340 -0.000 0.000 0.280 23 L C -0.138 176.757 176.870 0.042 0.000 1.099 23 L CA -0.055 54.816 54.840 0.052 0.000 0.828 23 L CB 0.323 42.283 42.059 -0.165 0.000 1.150 23 L HN -0.044 nan 8.230 nan 0.000 0.442 24 I N 5.247 125.876 120.570 0.100 0.000 2.359 24 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 24 I C -0.215 175.948 176.117 0.077 0.000 0.987 24 I CA -0.332 61.010 61.300 0.070 0.000 1.225 24 I CB 1.142 39.184 38.000 0.070 0.000 1.366 24 I HN 0.442 nan 8.210 nan 0.000 0.466 25 I N 4.347 124.943 120.570 0.043 0.000 2.740 25 I HA 0.340 4.510 4.170 -0.000 0.000 0.303 25 I C 0.087 176.241 176.117 0.061 0.000 1.044 25 I CA -0.572 60.762 61.300 0.057 0.000 1.064 25 I CB 2.186 40.201 38.000 0.026 0.000 1.249 25 I HN 0.534 nan 8.210 nan 0.000 0.433 26 S N 1.730 117.479 115.700 0.081 0.000 2.525 26 S HA 0.309 4.779 4.470 -0.000 0.000 0.278 26 S C 0.728 175.362 174.600 0.057 0.000 1.234 26 S CA -0.622 57.614 58.200 0.061 0.000 1.058 26 S CB 1.510 64.747 63.200 0.061 0.000 0.983 26 S HN 0.754 nan 8.310 nan 0.000 0.495 27 E N 1.419 121.642 120.200 0.038 0.000 2.301 27 E HA -0.329 4.021 4.350 -0.000 0.000 0.224 27 E C 1.290 177.907 176.600 0.030 0.000 1.092 27 E CA 2.156 58.573 56.400 0.029 0.000 0.913 27 E CB -0.216 29.497 29.700 0.021 0.000 0.776 27 E HN 0.946 nan 8.360 nan 0.000 0.465 28 D N 0.294 120.714 120.400 0.034 0.000 2.363 28 D HA -0.137 4.503 4.640 -0.000 0.000 0.226 28 D C 0.496 176.813 176.300 0.029 0.000 1.020 28 D CA 0.314 54.329 54.000 0.025 0.000 0.892 28 D CB 0.014 40.826 40.800 0.020 0.000 0.900 28 D HN 0.127 nan 8.370 nan 0.000 0.531 29 L N -0.599 120.667 121.223 0.071 0.000 3.737 29 L HA -0.250 4.090 4.340 -0.000 0.000 0.418 29 L C 0.588 177.537 176.870 0.132 0.000 1.216 29 L CA 0.594 55.512 54.840 0.130 0.000 0.915 29 L CB -3.010 39.083 42.059 0.056 0.000 1.834 29 L HN 0.322 nan 8.230 nan 0.000 0.943 30 R N -1.666 118.919 120.500 0.143 0.000 2.535 30 R HA 0.375 4.715 4.340 -0.000 0.000 0.323 30 R C 0.167 176.658 176.300 0.318 0.000 0.979 30 R CA 0.239 56.365 56.100 0.043 0.000 1.120 30 R CB 0.992 31.264 30.300 -0.046 0.000 1.306 30 R HN 0.278 nan 8.270 nan 0.000 0.540 31 S N 0.166 116.118 115.700 0.419 0.000 2.556 31 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 31 S C -1.364 173.341 174.600 0.176 0.000 1.135 31 S CA -0.752 57.602 58.200 0.258 0.000 0.858 31 S CB 1.886 65.139 63.200 0.088 0.000 1.114 31 S HN 0.237 nan 8.310 nan 0.000 0.468 32 F N 0.268 120.135 119.950 -0.139 0.000 2.713 32 F HA 0.870 5.397 4.527 -0.000 0.000 0.311 32 F C -1.290 174.446 175.800 -0.107 0.000 1.141 32 F CA -1.117 56.756 58.000 -0.211 0.000 0.939 32 F CB 1.123 39.828 39.000 -0.493 0.000 1.325 32 F HN 0.699 nan 8.300 nan 0.000 0.453 33 R N 0.517 121.086 120.500 0.114 0.000 2.710 33 R HA 0.686 5.026 4.340 -0.000 0.000 0.270 33 R C -1.809 174.635 176.300 0.239 0.000 1.021 33 R CA -1.084 55.067 56.100 0.086 0.000 0.889 33 R CB 1.594 31.906 30.300 0.020 0.000 1.243 33 R HN 0.590 nan 8.270 nan 0.000 0.464 34 S N 0.746 116.562 115.700 0.193 0.000 2.430 34 S HA 0.334 4.804 4.470 -0.000 0.000 0.282 34 S C 0.194 174.808 174.600 0.023 0.000 1.186 34 S CA -0.123 58.117 58.200 0.068 0.000 1.060 34 S CB 0.967 64.080 63.200 -0.146 0.000 0.966 34 S HN 0.669 nan 8.310 nan 0.000 0.501 35 G N 2.193 111.020 108.800 0.044 0.000 2.702 35 G HA2 0.520 4.480 3.960 -0.000 0.000 0.254 35 G HA3 0.520 4.480 3.960 -0.000 0.000 0.254 35 G C -0.500 174.346 174.900 -0.090 0.000 1.380 35 G CA -0.660 44.446 45.100 0.010 0.000 1.042 35 G HN 0.567 nan 8.290 nan 0.000 0.557 36 D N -1.449 118.902 120.400 -0.082 0.000 2.753 36 D HA 0.118 4.758 4.640 -0.000 0.000 0.291 36 D C 0.689 176.978 176.300 -0.017 0.000 1.075 36 D CA -0.220 53.651 54.000 -0.215 0.000 0.946 36 D CB 0.031 40.743 40.800 -0.148 0.000 1.376 36 D HN 0.227 nan 8.370 nan 0.000 0.482 37 L N 1.318 122.587 121.223 0.077 0.000 2.461 37 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 37 L C -0.068 176.967 176.870 0.275 0.000 1.197 37 L CA -0.094 54.837 54.840 0.151 0.000 0.836 37 L CB 0.524 42.633 42.059 0.083 0.000 1.105 37 L HN -0.138 nan 8.230 nan 0.000 0.477 38 S N 1.239 117.090 115.700 0.252 0.000 2.466 38 S HA 0.198 4.668 4.470 -0.000 0.000 0.313 38 S C 0.214 174.830 174.600 0.026 0.000 1.078 38 S CA -0.724 57.539 58.200 0.104 0.000 1.115 38 S CB 0.712 63.837 63.200 -0.125 0.000 1.006 38 S HN 0.632 nan 8.310 nan 0.000 0.487 39 Q N 1.683 121.502 119.800 0.031 0.000 2.894 39 Q HA 0.335 4.675 4.340 -0.000 0.000 0.358 39 Q C -0.496 175.505 176.000 0.001 0.000 1.155 39 Q CA -0.458 55.359 55.803 0.022 0.000 0.960 39 Q CB -1.014 27.746 28.738 0.036 0.000 1.428 39 Q HN 0.571 nan 8.270 nan 0.000 0.437 40 N N 0.691 119.384 118.700 -0.012 0.000 2.725 40 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 40 N C -1.129 174.369 175.510 -0.020 0.000 1.031 40 N CA 0.479 53.519 53.050 -0.018 0.000 0.720 40 N CB -0.478 38.005 38.487 -0.007 0.000 0.930 40 N HN 0.523 nan 8.380 nan 0.000 0.543 41 R N 1.254 121.736 120.500 -0.030 0.000 2.410 41 R HA 0.176 4.516 4.340 -0.000 0.000 0.288 41 R C 0.552 176.835 176.300 -0.028 0.000 1.051 41 R CA -0.699 55.385 56.100 -0.026 0.000 1.021 41 R CB 0.761 31.043 30.300 -0.029 0.000 1.032 41 R HN 0.198 nan 8.270 nan 0.000 0.481 42 K N 4.052 124.441 120.400 -0.020 0.000 2.412 42 K HA -0.029 4.291 4.320 -0.000 0.000 0.281 42 K C -0.213 176.377 176.600 -0.017 0.000 1.027 42 K CA -0.183 56.094 56.287 -0.017 0.000 0.989 42 K CB 0.762 33.254 32.500 -0.012 0.000 0.935 42 K HN 0.535 nan 8.250 nan 0.000 0.475 43 E N 4.098 124.286 120.200 -0.020 0.000 2.641 43 E HA -0.227 4.123 4.350 -0.000 0.000 0.258 43 E C -0.673 175.918 176.600 -0.015 0.000 1.122 43 E CA 0.598 56.986 56.400 -0.020 0.000 1.034 43 E CB -0.796 28.892 29.700 -0.020 0.000 1.075 43 E HN 0.653 nan 8.360 nan 0.000 0.443 44 Q N -0.010 119.784 119.800 -0.010 0.000 2.290 44 Q HA 0.509 4.849 4.340 -0.000 0.000 0.269 44 Q C 0.351 176.347 176.000 -0.006 0.000 1.016 44 Q CA -0.203 55.596 55.803 -0.008 0.000 0.754 44 Q CB 1.785 30.521 28.738 -0.004 0.000 1.247 44 Q HN 0.180 nan 8.270 nan 0.000 0.451 45 A N 3.492 126.302 122.820 -0.016 0.000 2.183 45 A HA -0.273 4.047 4.320 -0.000 0.000 0.224 45 A C 0.956 178.521 177.584 -0.031 0.000 1.169 45 A CA 2.233 54.253 52.037 -0.029 0.000 0.674 45 A CB -0.368 18.613 19.000 -0.032 0.000 0.812 45 A HN 0.877 nan 8.150 nan 0.000 0.481 46 E N -1.382 118.816 120.200 -0.003 0.000 2.463 46 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 46 E C 0.720 177.370 176.600 0.083 0.000 1.041 46 E CA -0.079 56.335 56.400 0.023 0.000 0.879 46 E CB 0.218 29.938 29.700 0.034 0.000 0.997 46 E HN 0.578 nan 8.360 nan 0.000 0.478 47 R N 0.698 121.236 120.500 0.064 0.000 2.338 47 R HA 0.273 4.613 4.340 -0.000 0.000 0.317 47 R C -0.967 175.424 176.300 0.152 0.000 0.968 47 R CA -0.665 55.521 56.100 0.143 0.000 0.849 47 R CB 0.412 30.755 30.300 0.072 0.000 1.128 47 R HN -0.141 nan 8.270 nan 0.000 0.448 48 F N 2.970 122.933 119.950 0.022 0.000 2.529 48 F HA 0.012 4.539 4.527 0.000 0.000 0.365 48 F C 1.339 177.138 175.800 -0.001 0.000 1.102 48 F CA 0.080 58.103 58.000 0.039 0.000 1.271 48 F CB 0.898 39.941 39.000 0.071 0.000 1.120 48 F HN 0.697 nan 8.300 nan 0.000 0.579 49 D N -1.410 119.064 120.400 0.124 0.000 2.355 49 D HA 0.006 4.646 4.640 -0.000 0.000 0.206 49 D C 1.175 177.511 176.300 0.060 0.000 1.010 49 D CA 0.623 54.653 54.000 0.049 0.000 0.875 49 D CB 0.059 40.864 40.800 0.008 0.000 0.966 49 D HN 0.484 nan 8.370 nan 0.000 0.512 50 T N -0.499 114.128 114.554 0.121 0.000 3.182 50 T HA 0.411 4.761 4.350 -0.000 0.000 0.244 50 T C 0.966 175.764 174.700 0.163 0.000 0.981 50 T CA 0.311 62.484 62.100 0.122 0.000 1.182 50 T CB -0.184 68.743 68.868 0.100 0.000 1.043 50 T HN 0.285 nan 8.240 nan 0.000 0.424 51 A N 1.851 124.805 122.820 0.223 0.000 2.462 51 A HA 0.498 4.818 4.320 -0.000 0.000 0.243 51 A C -0.046 177.620 177.584 0.137 0.000 1.076 51 A CA -0.118 52.042 52.037 0.206 0.000 0.773 51 A CB -0.363 18.821 19.000 0.307 0.000 1.010 51 A HN 0.542 nan 8.150 nan 0.000 0.493 52 L N 3.203 124.477 121.223 0.084 0.000 2.395 52 L HA 0.298 4.638 4.340 -0.000 0.000 0.268 52 L C -0.166 176.667 176.870 -0.062 0.000 1.223 52 L CA -0.227 54.637 54.840 0.039 0.000 1.093 52 L CB -1.155 40.943 42.059 0.065 0.000 1.349 52 L HN 0.881 nan 8.230 nan 0.000 0.427 53 C N 0.256 119.398 119.300 -0.263 0.000 3.320 53 C HA 0.856 5.316 4.460 -0.000 0.000 0.335 53 C C -0.491 174.062 174.990 -0.730 0.000 1.430 53 C CA -1.045 57.659 59.018 -0.522 0.000 1.271 53 C CB 1.775 29.149 27.740 -0.610 0.000 1.609 53 C HN 0.345 nan 8.230 nan 0.000 0.457 54 V N 0.532 120.004 119.914 -0.737 0.000 3.188 54 V HA 0.755 4.875 4.120 -0.000 0.000 0.305 54 V C -1.411 174.576 176.094 -0.178 0.000 1.232 54 V CA -0.682 61.312 62.300 -0.510 0.000 1.043 54 V CB 2.208 33.647 31.823 -0.641 0.000 1.068 54 V HN 0.983 nan 8.190 nan 0.000 0.439 55 L N 2.671 123.924 121.223 0.050 0.000 2.313 55 L HA 0.815 5.155 4.340 -0.000 0.000 0.268 55 L C 0.757 177.788 176.870 0.268 0.000 1.010 55 L CA -0.463 54.534 54.840 0.263 0.000 0.814 55 L CB 1.688 43.902 42.059 0.259 0.000 1.304 55 L HN 0.790 nan 8.230 nan 0.000 0.441 56 G N -0.695 108.276 108.800 0.284 0.000 2.448 56 G HA2 0.332 4.292 3.960 -0.000 0.000 0.285 56 G HA3 0.332 4.292 3.960 -0.000 0.000 0.285 56 G C 0.616 175.468 174.900 -0.081 0.000 1.176 56 G CA -0.243 44.896 45.100 0.065 0.000 0.852 56 G HN 0.672 nan 8.290 nan 0.000 0.530 57 T N 1.761 116.224 114.554 -0.152 0.000 2.788 57 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 57 T C -1.016 173.543 174.700 -0.235 0.000 1.044 57 T CA 1.073 63.081 62.100 -0.154 0.000 1.139 57 T CB -0.679 68.105 68.868 -0.141 0.000 0.867 57 T HN 0.502 nan 8.240 nan 0.000 0.454 58 P HA 0.239 nan 4.420 nan 0.000 0.271 58 P C -0.769 176.140 177.300 -0.651 0.000 1.218 58 P CA 0.015 62.767 63.100 -0.580 0.000 0.780 58 P CB 0.701 31.869 31.700 -0.887 0.000 0.901 59 R N 2.544 122.755 120.500 -0.481 0.000 2.335 59 R HA 0.346 4.686 4.340 -0.000 0.000 0.302 59 R C -0.319 175.861 176.300 -0.200 0.000 1.147 59 R CA -0.519 55.409 56.100 -0.288 0.000 1.111 59 R CB 0.165 30.384 30.300 -0.135 0.000 1.122 59 R HN 0.455 nan 8.270 nan 0.000 0.557 60 F N 0.866 120.806 119.950 -0.017 0.000 2.541 60 F HA -0.032 4.495 4.527 -0.000 0.000 0.378 60 F C 1.828 177.704 175.800 0.127 0.000 1.068 60 F CA 0.336 58.341 58.000 0.009 0.000 1.199 60 F CB 1.135 40.141 39.000 0.011 0.000 1.091 60 F HN 0.393 nan 8.300 nan 0.000 0.555 61 T N 0.350 115.104 114.554 0.334 0.000 2.955 61 T HA 0.166 4.516 4.350 -0.000 0.000 0.251 61 T C 0.127 174.966 174.700 0.232 0.000 1.002 61 T CA 0.638 62.875 62.100 0.230 0.000 0.970 61 T CB 0.008 68.958 68.868 0.137 0.000 1.091 61 T HN 0.658 nan 8.240 nan 0.000 0.495 62 S N -1.198 114.674 115.700 0.286 0.000 2.636 62 S HA 0.645 5.115 4.470 -0.000 0.000 0.266 62 S C 0.151 174.855 174.600 0.174 0.000 1.147 62 S CA -0.181 58.136 58.200 0.195 0.000 0.815 62 S CB 0.850 64.128 63.200 0.129 0.000 1.119 62 S HN 1.221 nan 8.310 nan 0.000 0.470 63 G N 0.673 109.480 108.800 0.012 0.000 2.860 63 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.553 63 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.553 63 G C -0.845 173.824 174.900 -0.384 0.000 1.439 63 G CA -0.451 44.552 45.100 -0.163 0.000 0.879 63 G HN 0.895 nan 8.290 nan 0.000 0.545 64 R N 0.516 120.764 120.500 -0.419 0.000 2.410 64 R HA 0.616 4.956 4.340 -0.000 0.000 0.288 64 R C -0.218 175.744 176.300 -0.564 0.000 1.051 64 R CA -0.537 55.318 56.100 -0.408 0.000 1.021 64 R CB 0.867 31.180 30.300 0.022 0.000 1.032 64 R HN 0.624 nan 8.270 nan 0.000 0.481 65 H N 1.669 120.673 119.070 -0.110 0.000 2.865 65 H HA 0.200 4.756 4.556 -0.000 0.000 0.362 65 H C -1.557 174.015 175.328 0.405 0.000 1.114 65 H CA -0.599 55.485 56.048 0.059 0.000 1.208 65 H CB 2.042 31.506 29.762 -0.497 0.000 1.727 65 H HN 0.577 nan 8.280 nan 0.000 0.534 66 Y N 2.779 123.453 120.300 0.623 0.000 2.477 66 Y HA 0.480 5.030 4.550 0.000 0.000 0.347 66 Y C -1.681 174.568 175.900 0.581 0.000 0.981 66 Y CA -0.892 57.540 58.100 0.554 0.000 1.033 66 Y CB 1.742 40.537 38.460 0.557 0.000 1.245 66 Y HN 0.791 nan 8.280 nan 0.000 0.455 67 W N 3.372 124.288 121.300 -0.639 0.000 3.146 67 W HA 0.703 5.363 4.660 -0.000 0.000 0.319 67 W C -2.276 173.888 176.519 -0.592 0.000 1.258 67 W CA -0.914 56.181 57.345 -0.418 0.000 1.189 67 W CB 0.947 30.383 29.460 -0.040 0.000 1.412 67 W HN 0.556 nan 8.180 nan 0.000 0.567 68 E N 1.205 121.359 120.200 -0.076 0.000 2.256 68 E HA 0.643 4.993 4.350 -0.000 0.000 0.267 68 E C -1.470 175.200 176.600 0.117 0.000 0.892 68 E CA -1.273 55.073 56.400 -0.090 0.000 0.775 68 E CB 2.883 32.546 29.700 -0.061 0.000 1.207 68 E HN 0.342 nan 8.360 nan 0.000 0.420 69 V N 2.289 122.249 119.914 0.076 0.000 2.577 69 V HA 0.223 4.343 4.120 -0.000 0.000 0.303 69 V C -0.805 175.278 176.094 -0.018 0.000 1.042 69 V CA -0.868 61.524 62.300 0.152 0.000 0.872 69 V CB 1.961 33.965 31.823 0.301 0.000 0.998 69 V HN 0.660 nan 8.190 nan 0.000 0.423 70 D N 2.998 123.377 120.400 -0.034 0.000 2.303 70 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 70 D C 0.652 176.838 176.300 -0.190 0.000 1.068 70 D CA -0.257 53.672 54.000 -0.119 0.000 0.830 70 D CB 2.322 43.091 40.800 -0.052 0.000 1.109 70 D HN 0.461 nan 8.370 nan 0.000 0.496 71 V N 2.100 121.806 119.914 -0.347 0.000 3.633 71 V HA 0.331 4.451 4.120 -0.000 0.000 0.283 71 V C 1.476 177.363 176.094 -0.346 0.000 1.305 71 V CA 0.526 62.514 62.300 -0.520 0.000 1.153 71 V CB -0.579 30.544 31.823 -1.167 0.000 0.950 71 V HN 0.730 nan 8.190 nan 0.000 0.432 72 G N 2.480 111.181 108.800 -0.165 0.000 2.685 72 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.329 72 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.329 72 G C 1.001 175.846 174.900 -0.093 0.000 1.271 72 G CA 2.015 47.055 45.100 -0.101 0.000 1.003 72 G HN 1.380 nan 8.290 nan 0.000 0.549 73 T N -1.842 112.660 114.554 -0.087 0.000 3.105 73 T HA 0.540 4.890 4.350 -0.000 0.000 0.253 73 T C 0.944 175.653 174.700 0.017 0.000 1.047 73 T CA 1.012 63.094 62.100 -0.029 0.000 0.944 73 T CB 0.049 68.906 68.868 -0.019 0.000 1.016 73 T HN 0.801 nan 8.240 nan 0.000 0.544 74 S N 2.885 118.560 115.700 -0.041 0.000 2.546 74 S HA 0.068 4.538 4.470 -0.000 0.000 0.290 74 S C 1.036 175.811 174.600 0.293 0.000 1.290 74 S CA -0.436 57.816 58.200 0.088 0.000 1.069 74 S CB 0.763 63.853 63.200 -0.184 0.000 0.846 74 S HN 0.383 nan 8.310 nan 0.000 0.495 75 Q N 1.137 121.109 119.800 0.286 0.000 2.402 75 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 75 Q C -0.107 175.989 176.000 0.160 0.000 0.919 75 Q CA 0.486 56.408 55.803 0.199 0.000 0.923 75 Q CB 0.379 29.178 28.738 0.101 0.000 1.048 75 Q HN 0.495 nan 8.270 nan 0.000 0.515 76 V N 2.046 122.125 119.914 0.275 0.000 2.569 76 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 76 V C -0.989 175.330 176.094 0.374 0.000 1.044 76 V CA -0.795 61.578 62.300 0.121 0.000 0.874 76 V CB 1.915 33.763 31.823 0.041 0.000 1.002 76 V HN 0.254 nan 8.190 nan 0.000 0.424 77 W N 2.040 123.410 121.300 0.117 0.000 2.937 77 W HA 0.722 5.382 4.660 0.000 0.000 0.360 77 W C -1.984 174.610 176.519 0.125 0.000 1.215 77 W CA -0.789 56.653 57.345 0.162 0.000 1.183 77 W CB 1.705 31.237 29.460 0.120 0.000 1.458 77 W HN 0.455 nan 8.180 nan 0.000 0.574 78 D N 1.437 122.115 120.400 0.463 0.000 2.871 78 D HA 0.402 5.042 4.640 -0.000 0.000 0.209 78 D C -1.032 175.570 176.300 0.503 0.000 1.292 78 D CA -0.087 54.119 54.000 0.343 0.000 0.869 78 D CB 3.226 44.179 40.800 0.254 0.000 1.663 78 D HN 0.435 nan 8.370 nan 0.000 0.557 79 V N -1.076 119.136 119.914 0.497 0.000 3.102 79 V HA 1.054 5.174 4.120 -0.000 0.000 0.312 79 V C 0.350 176.713 176.094 0.448 0.000 1.135 79 V CA 0.069 62.609 62.300 0.401 0.000 1.022 79 V CB 1.721 33.742 31.823 0.329 0.000 1.056 79 V HN 0.846 nan 8.190 nan 0.000 0.436 80 G N 0.634 109.689 108.800 0.425 0.000 2.350 80 G HA2 0.515 4.475 3.960 -0.000 0.000 0.085 80 G HA3 0.515 4.475 3.960 -0.000 0.000 0.085 80 G C -0.642 174.532 174.900 0.458 0.000 1.159 80 G CA 0.713 46.126 45.100 0.521 0.000 1.146 80 G HN 2.233 nan 8.290 nan 0.000 0.449 81 V N -2.138 117.999 119.914 0.372 0.000 3.159 81 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 81 V C 0.139 176.436 176.094 0.339 0.000 1.190 81 V CA -0.301 62.239 62.300 0.400 0.000 1.037 81 V CB 1.079 33.077 31.823 0.291 0.000 1.060 81 V HN 2.398 nan 8.190 nan 0.000 0.437 82 C N 0.297 119.846 119.300 0.416 0.000 3.090 82 C HA 0.731 5.191 4.460 -0.000 0.000 0.305 82 C C -0.515 174.548 174.990 0.122 0.000 1.292 82 C CA -0.935 58.143 59.018 0.101 0.000 1.482 82 C CB 1.342 28.925 27.740 -0.262 0.000 1.897 82 C HN 1.105 nan 8.230 nan 0.000 0.469 83 K N 1.018 121.266 120.400 -0.254 0.000 2.350 83 K HA 0.160 4.480 4.320 -0.000 0.000 0.279 83 K C 1.049 177.498 176.600 -0.251 0.000 1.027 83 K CA 0.272 56.278 56.287 -0.468 0.000 0.969 83 K CB 1.094 33.280 32.500 -0.524 0.000 0.954 83 K HN 0.865 nan 8.250 nan 0.000 0.474 84 E N 2.037 122.110 120.200 -0.212 0.000 2.187 84 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 84 E C 1.054 177.587 176.600 -0.112 0.000 1.004 84 E CA 2.133 58.466 56.400 -0.111 0.000 0.813 84 E CB 0.007 29.641 29.700 -0.111 0.000 0.736 84 E HN 0.553 nan 8.360 nan 0.000 0.468 85 S N -0.291 115.313 115.700 -0.161 0.000 2.671 85 S HA 0.126 4.596 4.470 -0.000 0.000 0.220 85 S C 0.783 175.299 174.600 -0.140 0.000 0.951 85 S CA -0.070 58.047 58.200 -0.138 0.000 0.932 85 S CB -0.916 62.199 63.200 -0.143 0.000 0.777 85 S HN 0.261 nan 8.310 nan 0.000 0.508 86 V N 0.473 120.290 119.914 -0.161 0.000 3.287 86 V HA 0.212 4.332 4.120 -0.000 0.000 0.306 86 V C 0.389 176.423 176.094 -0.099 0.000 1.103 86 V CA -0.824 61.383 62.300 -0.156 0.000 1.159 86 V CB -0.102 31.561 31.823 -0.266 0.000 1.036 86 V HN 0.553 nan 8.190 nan 0.000 0.487 87 N N 1.685 120.358 118.700 -0.045 0.000 2.411 87 N HA 0.273 5.013 4.740 -0.000 0.000 0.259 87 N C 0.627 176.037 175.510 -0.165 0.000 1.103 87 N CA -0.741 52.263 53.050 -0.077 0.000 0.954 87 N CB 0.591 39.059 38.487 -0.030 0.000 1.085 87 N HN 0.679 nan 8.380 nan 0.000 0.485 88 R N 1.449 121.728 120.500 -0.369 0.000 2.334 88 R HA 0.092 4.432 4.340 -0.000 0.000 0.216 88 R C -0.231 175.761 176.300 -0.514 0.000 0.905 88 R CA -0.041 55.520 56.100 -0.899 0.000 1.064 88 R CB 0.363 30.056 30.300 -1.011 0.000 1.046 88 R HN 0.596 nan 8.270 nan 0.000 0.508 89 Q N -0.053 119.610 119.800 -0.228 0.000 2.226 89 Q HA 0.495 4.835 4.340 -0.000 0.000 0.256 89 Q C 0.459 176.436 176.000 -0.037 0.000 0.962 89 Q CA 0.491 56.232 55.803 -0.104 0.000 0.887 89 Q CB 1.699 30.391 28.738 -0.077 0.000 1.282 89 Q HN 0.264 nan 8.270 nan 0.000 0.449 90 G N 1.326 110.126 108.800 -0.001 0.000 2.697 90 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.240 90 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.240 90 G C -0.780 174.152 174.900 0.053 0.000 1.346 90 G CA -0.154 44.960 45.100 0.023 0.000 0.887 90 G HN 0.666 nan 8.290 nan 0.000 0.569 91 K N 0.247 120.677 120.400 0.050 0.000 2.297 91 K HA 0.510 4.830 4.320 -0.000 0.000 0.286 91 K C 0.549 177.185 176.600 0.060 0.000 1.053 91 K CA -0.427 55.895 56.287 0.059 0.000 0.940 91 K CB 0.117 32.642 32.500 0.041 0.000 1.019 91 K HN 0.805 nan 8.250 nan 0.000 0.475 92 I N 0.966 121.576 120.570 0.066 0.000 2.750 92 I HA 0.455 4.625 4.170 -0.000 0.000 0.308 92 I C -1.053 175.032 176.117 -0.053 0.000 1.016 92 I CA -0.583 60.742 61.300 0.042 0.000 1.098 92 I CB 1.780 39.822 38.000 0.070 0.000 1.279 92 I HN 0.468 nan 8.210 nan 0.000 0.454 93 E N 5.206 125.355 120.200 -0.086 0.000 2.186 93 E HA 0.368 4.718 4.350 -0.000 0.000 0.255 93 E C -0.993 175.402 176.600 -0.342 0.000 0.881 93 E CA -0.879 55.420 56.400 -0.168 0.000 0.752 93 E CB 0.870 30.505 29.700 -0.109 0.000 1.176 93 E HN 0.754 nan 8.360 nan 0.000 0.421 94 L N 2.491 123.449 121.223 -0.442 0.000 2.678 94 L HA 0.177 4.517 4.340 -0.000 0.000 0.276 94 L C 0.406 177.161 176.870 -0.192 0.000 1.142 94 L CA 0.184 54.716 54.840 -0.514 0.000 0.961 94 L CB -0.279 41.572 42.059 -0.347 0.000 1.291 94 L HN 0.530 nan 8.230 nan 0.000 0.476 95 S N 0.673 116.352 115.700 -0.034 0.000 2.540 95 S HA 0.285 4.755 4.470 -0.000 0.000 0.275 95 S C 0.804 175.470 174.600 0.110 0.000 1.123 95 S CA -0.198 57.985 58.200 -0.029 0.000 0.907 95 S CB 1.928 64.974 63.200 -0.257 0.000 1.081 95 S HN 0.626 nan 8.310 nan 0.000 0.476 96 S N 2.391 118.144 115.700 0.089 0.000 2.442 96 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 96 S C 1.361 176.036 174.600 0.125 0.000 1.007 96 S CA 1.296 59.553 58.200 0.095 0.000 0.965 96 S CB -0.503 62.796 63.200 0.166 0.000 0.773 96 S HN 0.834 nan 8.310 nan 0.000 0.504 97 E N 0.906 121.173 120.200 0.112 0.000 2.274 97 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 97 E C 0.929 177.741 176.600 0.353 0.000 0.996 97 E CA 0.769 57.276 56.400 0.177 0.000 0.840 97 E CB -0.086 29.696 29.700 0.136 0.000 0.772 97 E HN 0.837 nan 8.360 nan 0.000 0.491 98 H N -1.931 117.213 119.070 0.123 0.000 2.505 98 H HA 0.251 4.807 4.556 -0.000 0.000 0.286 98 H C 0.565 175.889 175.328 -0.006 0.000 1.072 98 H CA -0.039 56.082 56.048 0.121 0.000 1.141 98 H CB 1.238 31.141 29.762 0.234 0.000 1.550 98 H HN 0.296 nan 8.280 nan 0.000 0.547 99 G N 0.962 109.793 108.800 0.052 0.000 2.134 99 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.209 99 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.209 99 G C -0.363 174.317 174.900 -0.367 0.000 0.993 99 G CA -0.491 44.499 45.100 -0.182 0.000 0.669 99 G HN 0.217 nan 8.290 nan 0.000 0.519 100 F N 0.589 120.539 119.950 -0.000 0.000 2.375 100 F HA 0.629 5.156 4.527 -0.000 0.000 0.361 100 F C 0.593 176.278 175.800 -0.192 0.000 1.117 100 F CA -0.899 57.030 58.000 -0.119 0.000 1.037 100 F CB 1.510 40.369 39.000 -0.236 0.000 1.192 100 F HN -0.077 nan 8.300 nan 0.000 0.452 101 L N 4.714 125.863 121.223 -0.124 0.000 2.313 101 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 101 L C -0.127 176.684 176.870 -0.098 0.000 1.028 101 L CA -0.337 54.168 54.840 -0.559 0.000 0.871 101 L CB 0.779 42.378 42.059 -0.767 0.000 1.242 101 L HN 0.717 nan 8.230 nan 0.000 0.434 102 T N -0.238 114.311 114.554 -0.008 0.000 2.816 102 T HA 0.743 5.093 4.350 -0.000 0.000 0.299 102 T C -0.554 174.043 174.700 -0.172 0.000 1.230 102 T CA -0.782 61.356 62.100 0.063 0.000 1.007 102 T CB 2.172 71.146 68.868 0.178 0.000 1.289 102 T HN 0.166 nan 8.240 nan 0.000 0.508 103 V N -1.547 118.149 119.914 -0.364 0.000 2.680 103 V HA 1.045 5.165 4.120 -0.000 0.000 0.309 103 V C 0.149 176.109 176.094 -0.225 0.000 1.052 103 V CA -0.160 61.901 62.300 -0.399 0.000 0.908 103 V CB 1.050 32.511 31.823 -0.604 0.000 1.001 103 V HN 1.597 nan 8.190 nan 0.000 0.431 104 G N 0.232 108.822 108.800 -0.349 0.000 2.645 104 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 104 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 104 G C -1.655 172.742 174.900 -0.839 0.000 1.415 104 G CA -0.273 44.415 45.100 -0.688 0.000 0.785 104 G HN 1.163 nan 8.290 nan 0.000 0.483 105 C N -0.016 118.505 119.300 -1.299 0.000 2.408 105 C HA 0.904 5.364 4.460 -0.000 0.000 0.321 105 C C 0.220 174.773 174.990 -0.730 0.000 1.245 105 C CA -0.700 57.611 59.018 -1.179 0.000 1.523 105 C CB 0.651 27.576 27.740 -1.359 0.000 2.178 105 C HN 0.814 nan 8.230 nan 0.000 0.488 106 R N 2.281 122.451 120.500 -0.549 0.000 2.843 106 R HA 0.453 4.793 4.340 -0.000 0.000 0.232 106 R C 1.320 177.474 176.300 -0.244 0.000 1.305 106 R CA -0.600 55.306 56.100 -0.323 0.000 1.096 106 R CB 0.278 30.433 30.300 -0.242 0.000 1.455 106 R HN 0.825 nan 8.270 nan 0.000 0.520 107 E N 0.241 120.350 120.200 -0.153 0.000 2.242 107 E HA -0.261 4.089 4.350 -0.000 0.000 0.247 107 E C 0.572 177.117 176.600 -0.092 0.000 1.056 107 E CA 1.990 58.330 56.400 -0.100 0.000 0.999 107 E CB -0.454 29.202 29.700 -0.073 0.000 0.891 107 E HN 0.674 nan 8.360 nan 0.000 0.512 108 G N 0.084 108.833 108.800 -0.086 0.000 3.717 108 G HA2 0.090 4.050 3.960 -0.000 0.000 0.258 108 G HA3 0.090 4.050 3.960 -0.000 0.000 0.258 108 G C -0.561 174.295 174.900 -0.074 0.000 1.088 108 G CA -0.379 44.687 45.100 -0.056 0.000 1.737 108 G HN 0.114 nan 8.290 nan 0.000 0.648 109 K N -0.674 119.637 120.400 -0.148 0.000 3.278 109 K HA -0.161 4.159 4.320 -0.000 0.000 0.270 109 K C -0.170 176.257 176.600 -0.288 0.000 0.955 109 K CA 0.326 56.463 56.287 -0.250 0.000 0.723 109 K CB -1.330 31.187 32.500 0.028 0.000 1.382 109 K HN 0.298 nan 8.250 nan 0.000 0.461 110 V N 2.255 121.939 119.914 -0.383 0.000 2.350 110 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 110 V C 0.115 175.967 176.094 -0.404 0.000 1.028 110 V CA -0.450 61.725 62.300 -0.208 0.000 0.860 110 V CB 0.525 32.267 31.823 -0.134 0.000 0.990 110 V HN 0.131 nan 8.190 nan 0.000 0.453 111 F N 3.261 123.153 119.950 -0.097 0.000 2.422 111 F HA 0.850 5.377 4.527 0.000 0.000 0.333 111 F C 0.486 176.139 175.800 -0.245 0.000 1.095 111 F CA -0.350 57.539 58.000 -0.186 0.000 1.038 111 F CB 1.818 40.749 39.000 -0.115 0.000 1.156 111 F HN 0.585 nan 8.300 nan 0.000 0.483 112 A N 1.192 123.926 122.820 -0.144 0.000 2.610 112 A HA 0.887 5.207 4.320 -0.000 0.000 0.291 112 A C -1.617 175.770 177.584 -0.330 0.000 1.086 112 A CA -0.654 51.231 52.037 -0.254 0.000 0.677 112 A CB 0.909 19.767 19.000 -0.237 0.000 1.278 112 A HN 1.008 nan 8.150 nan 0.000 0.414 113 A N 0.221 122.766 122.820 -0.458 0.000 2.312 113 A HA 0.631 4.951 4.320 -0.000 0.000 0.328 113 A C 0.846 178.289 177.584 -0.235 0.000 1.158 113 A CA 0.194 51.918 52.037 -0.522 0.000 0.821 113 A CB 0.399 18.612 19.000 -1.312 0.000 1.170 113 A HN 1.994 nan 8.150 nan 0.000 0.490 114 S N 1.140 116.839 115.700 -0.001 0.000 3.120 114 S HA 0.142 4.612 4.470 -0.000 0.000 0.259 114 S C 0.709 175.386 174.600 0.128 0.000 1.191 114 S CA 0.243 58.468 58.200 0.041 0.000 1.257 114 S CB -1.682 61.542 63.200 0.040 0.000 0.964 114 S HN 0.996 nan 8.310 nan 0.000 0.473 115 T N -1.268 113.333 114.554 0.079 0.000 2.770 115 T HA 0.557 4.907 4.350 -0.000 0.000 0.281 115 T C -0.048 174.670 174.700 0.031 0.000 0.981 115 T CA -0.755 61.415 62.100 0.117 0.000 0.955 115 T CB 0.930 69.817 68.868 0.031 0.000 1.060 115 T HN 0.146 nan 8.240 nan 0.000 0.531 116 V N 3.025 122.963 119.914 0.041 0.000 2.357 116 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 116 V C -1.333 174.765 176.094 0.007 0.000 1.015 116 V CA -1.268 61.036 62.300 0.007 0.000 0.827 116 V CB 0.549 32.380 31.823 0.012 0.000 1.018 116 V HN 1.015 nan 8.190 nan 0.000 0.432 120 P HA 0.515 nan 4.420 nan 0.000 0.275 120 P C -1.115 175.795 177.300 -0.651 0.000 1.227 120 P CA -0.619 62.174 63.100 -0.511 0.000 0.781 120 P CB 0.457 31.761 31.700 -0.661 0.000 0.906 121 L N 3.898 124.839 121.223 -0.470 0.000 2.319 121 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 121 L C -0.763 176.042 176.870 -0.108 0.000 1.005 121 L CA -0.343 54.296 54.840 -0.335 0.000 0.828 121 L CB 0.564 42.508 42.059 -0.190 0.000 1.227 121 L HN 0.447 nan 8.230 nan 0.000 0.415 122 W N 6.000 127.294 121.300 -0.011 0.000 2.497 122 W HA 0.530 5.190 4.660 -0.000 0.000 0.354 122 W C 0.184 176.661 176.519 -0.070 0.000 1.111 122 W CA -0.831 56.503 57.345 -0.019 0.000 1.510 122 W CB 0.541 30.000 29.460 -0.002 0.000 1.466 122 W HN 0.358 nan 8.180 nan 0.000 0.409 123 V N 0.035 119.993 119.914 0.074 0.000 3.158 123 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 123 V C 0.203 176.207 176.094 -0.150 0.000 1.181 123 V CA -1.403 60.832 62.300 -0.110 0.000 1.054 123 V CB 1.256 32.889 31.823 -0.316 0.000 1.085 123 V HN 0.225 nan 8.190 nan 0.000 0.446 124 S N 1.343 116.971 115.700 -0.121 0.000 2.544 124 S HA 0.219 4.689 4.470 -0.000 0.000 0.290 124 S C -1.292 173.257 174.600 -0.085 0.000 1.276 124 S CA -0.090 58.074 58.200 -0.060 0.000 1.075 124 S CB 0.584 63.777 63.200 -0.011 0.000 0.849 124 S HN 0.758 nan 8.310 nan 0.000 0.494 125 P HA -0.060 nan 4.420 nan 0.000 0.219 125 P C 0.403 177.822 177.300 0.199 0.000 1.146 125 P CA 0.981 64.177 63.100 0.161 0.000 0.808 125 P CB 0.110 31.896 31.700 0.144 0.000 0.779 126 Q N -0.847 119.029 119.800 0.127 0.000 2.217 126 Q HA 0.170 4.510 4.340 -0.000 0.000 0.226 126 Q C -0.071 176.056 176.000 0.212 0.000 0.875 126 Q CA -0.275 55.616 55.803 0.147 0.000 0.974 126 Q CB -0.723 28.069 28.738 0.090 0.000 1.079 126 Q HN 0.156 nan 8.270 nan 0.000 0.463 127 L N 1.715 123.046 121.223 0.181 0.000 2.500 127 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 127 L C 0.466 177.497 176.870 0.269 0.000 1.149 127 L CA 0.902 55.842 54.840 0.166 0.000 0.897 127 L CB 0.205 42.273 42.059 0.015 0.000 1.178 127 L HN 0.382 nan 8.230 nan 0.000 0.473 128 H N 3.625 122.699 119.070 0.007 0.000 3.540 128 H HA 0.291 4.847 4.556 -0.000 0.000 0.259 128 H C -0.164 175.069 175.328 -0.159 0.000 1.197 128 H CA -0.432 55.555 56.048 -0.101 0.000 1.136 128 H CB 0.215 29.933 29.762 -0.072 0.000 1.605 128 H HN 0.642 nan 8.280 nan 0.000 0.657 129 R N 1.716 121.930 120.500 -0.477 0.000 2.473 129 R HA 0.498 4.838 4.340 -0.000 0.000 0.303 129 R C -1.664 174.539 176.300 -0.162 0.000 1.002 129 R CA -0.512 55.381 56.100 -0.344 0.000 0.884 129 R CB 1.899 31.958 30.300 -0.402 0.000 1.173 129 R HN -0.022 nan 8.270 nan 0.000 0.464 130 V N 3.144 122.999 119.914 -0.099 0.000 2.427 130 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 130 V C 0.633 176.706 176.094 -0.036 0.000 1.034 130 V CA -0.654 61.651 62.300 0.008 0.000 0.893 130 V CB 1.683 33.569 31.823 0.104 0.000 0.982 130 V HN 0.884 nan 8.190 nan 0.000 0.452 131 G N 4.831 113.647 108.800 0.026 0.000 2.335 131 G HA2 0.694 4.654 3.960 -0.000 0.000 0.314 131 G HA3 0.694 4.654 3.960 -0.000 0.000 0.314 131 G C -0.784 174.023 174.900 -0.155 0.000 1.129 131 G CA -0.433 44.618 45.100 -0.083 0.000 0.912 131 G HN 0.623 nan 8.290 nan 0.000 0.443 132 I N 1.972 122.145 120.570 -0.661 0.000 2.378 132 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 132 I C -1.144 174.589 176.117 -0.640 0.000 0.992 132 I CA -0.773 60.008 61.300 -0.866 0.000 1.154 132 I CB 2.022 39.134 38.000 -1.481 0.000 1.315 132 I HN 0.347 nan 8.210 nan 0.000 0.448 133 F N 8.157 127.828 119.950 -0.465 0.000 2.445 133 F HA 0.518 5.045 4.527 0.000 0.000 0.348 133 F C -1.192 174.469 175.800 -0.231 0.000 1.125 133 F CA -1.167 56.743 58.000 -0.150 0.000 0.983 133 F CB 1.347 40.428 39.000 0.135 0.000 1.198 133 F HN 0.243 nan 8.300 nan 0.000 0.436 134 L N 6.727 127.574 121.223 -0.627 0.000 2.262 134 L HA 0.422 4.762 4.340 -0.000 0.000 0.288 134 L C -0.704 175.700 176.870 -0.776 0.000 1.035 134 L CA 0.182 54.672 54.840 -0.583 0.000 0.820 134 L CB 0.650 42.535 42.059 -0.290 0.000 1.204 134 L HN 0.545 nan 8.230 nan 0.000 0.424 135 D N 4.232 124.218 120.400 -0.689 0.000 2.485 135 D HA 0.114 4.754 4.640 -0.000 0.000 0.256 135 D C 1.051 177.215 176.300 -0.228 0.000 1.141 135 D CA -0.119 53.569 54.000 -0.519 0.000 0.942 135 D CB 1.139 41.686 40.800 -0.421 0.000 1.003 135 D HN 0.442 nan 8.370 nan 0.000 0.507 136 V N 2.150 121.980 119.914 -0.139 0.000 2.469 136 V HA -0.093 4.027 4.120 -0.000 0.000 0.251 136 V C 1.822 177.925 176.094 0.015 0.000 1.064 136 V CA 1.621 63.924 62.300 0.005 0.000 1.066 136 V CB -0.679 31.215 31.823 0.118 0.000 0.667 136 V HN 0.503 nan 8.190 nan 0.000 0.461 140 S N -0.102 115.558 115.700 -0.066 0.000 2.618 140 S HA 0.755 5.225 4.470 -0.000 0.000 0.277 140 S C -0.742 173.760 174.600 -0.162 0.000 1.138 140 S CA -0.853 57.309 58.200 -0.063 0.000 0.844 140 S CB 2.756 65.947 63.200 -0.014 0.000 1.127 140 S HN 0.246 nan 8.310 nan 0.000 0.474 141 I N 0.955 121.462 120.570 -0.105 0.000 2.534 141 I HA 0.698 4.868 4.170 -0.000 0.000 0.286 141 I C -0.866 175.179 176.117 -0.120 0.000 1.094 141 I CA -0.627 60.539 61.300 -0.223 0.000 1.055 141 I CB 1.223 39.017 38.000 -0.343 0.000 1.225 141 I HN 1.086 nan 8.210 nan 0.000 0.435 142 A N 6.577 129.307 122.820 -0.151 0.000 2.340 142 A HA 0.860 5.180 4.320 -0.000 0.000 0.331 142 A C -1.542 175.831 177.584 -0.352 0.000 1.140 142 A CA -0.338 51.649 52.037 -0.082 0.000 0.801 142 A CB 0.839 19.917 19.000 0.129 0.000 1.234 142 A HN 0.598 nan 8.150 nan 0.000 0.469 143 F N -0.018 119.745 119.950 -0.312 0.000 2.522 143 F HA 0.713 5.240 4.527 -0.000 0.000 0.324 143 F C -0.582 174.861 175.800 -0.596 0.000 1.077 143 F CA -0.245 57.594 58.000 -0.268 0.000 0.944 143 F CB 1.746 40.668 39.000 -0.131 0.000 1.175 143 F HN 0.501 nan 8.300 nan 0.000 0.468 144 Y N -0.009 120.355 120.300 0.107 0.000 2.562 144 Y HA 0.310 4.860 4.550 0.000 0.000 0.345 144 Y C -0.439 175.488 175.900 0.044 0.000 1.045 144 Y CA -1.364 56.768 58.100 0.053 0.000 1.028 144 Y CB 1.591 40.094 38.460 0.071 0.000 1.297 144 Y HN 0.457 nan 8.280 nan 0.000 0.463 145 N N 1.177 119.987 118.700 0.184 0.000 2.500 145 N HA 0.138 4.878 4.740 -0.000 0.000 0.236 145 N C 0.368 175.930 175.510 0.087 0.000 1.022 145 N CA 0.109 53.213 53.050 0.090 0.000 0.935 145 N CB 1.288 39.805 38.487 0.050 0.000 1.147 145 N HN 0.562 nan 8.380 nan 0.000 0.512 146 V N 2.806 122.748 119.914 0.045 0.000 2.469 146 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 146 V C 2.056 178.146 176.094 -0.006 0.000 1.064 146 V CA 1.739 64.050 62.300 0.019 0.000 1.066 146 V CB -0.547 31.267 31.823 -0.014 0.000 0.667 146 V HN 0.610 nan 8.190 nan 0.000 0.461 147 S N 1.127 116.812 115.700 -0.025 0.000 2.356 147 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 147 S C 1.577 176.191 174.600 0.024 0.000 1.032 147 S CA 1.717 59.918 58.200 0.001 0.000 1.005 147 S CB -0.339 62.878 63.200 0.028 0.000 0.867 147 S HN 0.939 nan 8.310 nan 0.000 0.449 148 D N -0.559 119.862 120.400 0.034 0.000 2.398 148 D HA 0.264 4.904 4.640 -0.000 0.000 0.210 148 D C 1.130 177.460 176.300 0.049 0.000 1.094 148 D CA 0.582 54.606 54.000 0.039 0.000 0.839 148 D CB -0.588 40.237 40.800 0.043 0.000 0.963 148 D HN 0.349 nan 8.370 nan 0.000 0.506 149 G N -0.085 108.748 108.800 0.056 0.000 2.180 149 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 149 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 149 G C 0.442 175.433 174.900 0.152 0.000 0.989 149 G CA 0.418 45.559 45.100 0.068 0.000 0.692 149 G HN 0.516 nan 8.290 nan 0.000 0.526 150 C N 0.633 120.032 119.300 0.165 0.000 2.520 150 C HA 0.521 4.981 4.460 -0.000 0.000 0.376 150 C C 1.064 176.229 174.990 0.293 0.000 1.268 150 C CA -0.899 58.239 59.018 0.200 0.000 2.414 150 C CB 0.712 28.524 27.740 0.120 0.000 2.521 150 C HN 0.505 nan 8.230 nan 0.000 0.618 151 H N 2.293 121.454 119.070 0.151 0.000 2.646 151 H HA 0.288 4.844 4.556 -0.000 0.000 0.325 151 H C 0.184 175.459 175.328 -0.088 0.000 1.075 151 H CA 0.345 56.346 56.048 -0.078 0.000 1.421 151 H CB 0.647 30.365 29.762 -0.074 0.000 1.461 151 H HN 0.645 nan 8.280 nan 0.000 0.525 152 I N 4.130 124.301 120.570 -0.666 0.000 2.726 152 I HA 0.032 4.202 4.170 -0.000 0.000 0.243 152 I C -0.249 175.653 176.117 -0.358 0.000 1.082 152 I CA 0.261 61.358 61.300 -0.338 0.000 1.447 152 I CB 0.289 38.188 38.000 -0.169 0.000 1.250 152 I HN 0.403 nan 8.210 nan 0.000 0.453 153 Y N -0.243 119.635 120.300 -0.702 0.000 2.609 153 Y HA 0.441 4.991 4.550 -0.000 0.000 0.336 153 Y C -1.263 174.577 175.900 -0.101 0.000 1.129 153 Y CA -0.911 56.983 58.100 -0.344 0.000 1.040 153 Y CB 2.229 40.496 38.460 -0.321 0.000 1.310 153 Y HN -0.237 nan 8.280 nan 0.000 0.460 154 T N 4.566 118.747 114.554 -0.621 0.000 3.031 154 T HA 0.439 4.789 4.350 -0.000 0.000 0.305 154 T C -1.490 172.927 174.700 -0.473 0.000 0.985 154 T CA -0.444 61.507 62.100 -0.247 0.000 1.008 154 T CB 0.176 69.027 68.868 -0.028 0.000 1.005 154 T HN 0.328 nan 8.240 nan 0.000 0.444 155 F N 3.852 123.781 119.950 -0.035 0.000 2.394 155 F HA 0.636 5.163 4.527 -0.000 0.000 0.340 155 F C 0.748 176.529 175.800 -0.031 0.000 1.105 155 F CA -1.002 57.011 58.000 0.022 0.000 1.124 155 F CB 0.798 39.877 39.000 0.130 0.000 1.145 155 F HN 0.463 nan 8.300 nan 0.000 0.505 156 I N -0.983 119.670 120.570 0.138 0.000 2.797 156 I HA 0.559 4.729 4.170 -0.000 0.000 0.307 156 I C -0.372 175.804 176.117 0.098 0.000 1.033 156 I CA -1.019 60.326 61.300 0.075 0.000 1.071 156 I CB 1.801 39.813 38.000 0.019 0.000 1.255 156 I HN 0.480 nan 8.210 nan 0.000 0.445 157 E N 2.776 123.020 120.200 0.073 0.000 2.269 157 E HA -0.216 4.134 4.350 -0.000 0.000 0.223 157 E C -0.331 176.338 176.600 0.116 0.000 1.244 157 E CA 0.947 57.396 56.400 0.081 0.000 0.713 157 E CB -1.581 28.162 29.700 0.071 0.000 1.178 157 E HN 0.736 nan 8.360 nan 0.000 0.370 158 I N -1.860 118.786 120.570 0.126 0.000 2.638 158 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 158 I C -1.571 174.706 176.117 0.267 0.000 1.088 158 I CA -1.904 59.508 61.300 0.186 0.000 1.397 158 I CB 0.648 38.700 38.000 0.086 0.000 1.414 158 I HN -0.228 nan 8.210 nan 0.000 0.566 159 P HA -0.011 nan 4.420 nan 0.000 0.268 159 P C 0.067 177.564 177.300 0.329 0.000 1.204 159 P CA -0.019 63.224 63.100 0.239 0.000 0.768 159 P CB 1.247 33.029 31.700 0.138 0.000 0.842 160 V N -0.026 120.004 119.914 0.192 0.000 2.841 160 V HA 0.181 4.301 4.120 -0.000 0.000 0.363 160 V C 0.839 176.961 176.094 0.045 0.000 1.330 160 V CA -0.147 62.269 62.300 0.192 0.000 1.207 160 V CB -0.681 31.282 31.823 0.232 0.000 1.318 160 V HN 0.450 nan 8.190 nan 0.000 0.603 161 C N 1.675 120.956 119.300 -0.032 0.000 2.696 161 C HA 0.361 4.821 4.460 -0.000 0.000 0.264 161 C C 1.095 176.026 174.990 -0.099 0.000 1.288 161 C CA 0.800 59.789 59.018 -0.049 0.000 1.717 161 C CB -1.219 26.493 27.740 -0.046 0.000 1.893 161 C HN 0.940 nan 8.230 nan 0.000 0.577 162 E N 0.123 120.207 120.200 -0.192 0.000 2.446 162 E HA 0.454 4.804 4.350 -0.000 0.000 0.276 162 E C -3.176 173.237 176.600 -0.311 0.000 0.969 162 E CA -1.987 54.278 56.400 -0.225 0.000 0.800 162 E CB 0.499 30.047 29.700 -0.252 0.000 1.341 162 E HN -0.173 nan 8.360 nan 0.000 0.460 163 P HA -0.024 nan 4.420 nan 0.000 0.265 163 P C -1.388 175.790 177.300 -0.204 0.000 1.193 163 P CA 0.254 63.276 63.100 -0.130 0.000 0.765 163 P CB 0.215 31.867 31.700 -0.079 0.000 0.823 164 W N 3.599 124.950 121.300 0.086 0.000 2.469 164 W HA 0.392 5.052 4.660 0.000 0.000 0.320 164 W C 0.553 177.139 176.519 0.112 0.000 1.086 164 W CA -0.617 56.802 57.345 0.123 0.000 1.211 164 W CB 1.205 30.791 29.460 0.210 0.000 1.298 164 W HN 0.051 nan 8.180 nan 0.000 0.525 165 R N 2.954 123.692 120.500 0.396 0.000 2.637 165 R HA 0.411 4.751 4.340 -0.000 0.000 0.291 165 R C -2.661 173.836 176.300 0.329 0.000 0.963 165 R CA -2.321 53.912 56.100 0.222 0.000 0.901 165 R CB 1.221 31.628 30.300 0.179 0.000 1.160 165 R HN 0.100 nan 8.270 nan 0.000 0.457 166 P HA 0.089 nan 4.420 nan 0.000 0.271 166 P C -0.921 176.572 177.300 0.321 0.000 1.226 166 P CA 0.062 63.302 63.100 0.233 0.000 0.765 166 P CB 0.210 31.821 31.700 -0.148 0.000 0.835 167 F N 5.401 125.409 119.950 0.096 0.000 2.444 167 F HA 0.588 5.115 4.527 0.000 0.000 0.342 167 F C -1.289 174.478 175.800 -0.055 0.000 1.121 167 F CA -0.702 57.388 58.000 0.150 0.000 0.997 167 F CB 0.519 39.692 39.000 0.288 0.000 1.130 167 F HN 0.130 nan 8.300 nan 0.000 0.454 168 F N 4.821 124.520 119.950 -0.418 0.000 2.507 168 F HA 0.779 5.306 4.527 -0.000 0.000 0.325 168 F C -0.209 175.287 175.800 -0.507 0.000 1.116 168 F CA -0.987 56.915 58.000 -0.163 0.000 0.930 168 F CB 1.729 40.876 39.000 0.244 0.000 1.146 168 F HN 0.605 nan 8.300 nan 0.000 0.447 169 A N 2.076 124.927 122.820 0.052 0.000 2.398 169 A HA 0.717 5.037 4.320 -0.000 0.000 0.301 169 A C -2.043 175.788 177.584 0.413 0.000 1.041 169 A CA -0.567 51.528 52.037 0.098 0.000 0.711 169 A CB 1.159 20.225 19.000 0.110 0.000 1.240 169 A HN 0.829 nan 8.150 nan 0.000 0.420 170 H N 1.260 120.494 119.070 0.274 0.000 3.096 170 H HA 0.479 5.035 4.556 0.000 0.000 0.335 170 H C -1.016 174.412 175.328 0.166 0.000 0.990 170 H CA -0.396 55.804 56.048 0.252 0.000 1.393 170 H CB 0.951 30.841 29.762 0.213 0.000 1.742 170 H HN 0.590 nan 8.280 nan 0.000 0.501 171 K N 4.024 124.351 120.400 -0.122 0.000 2.118 171 K HA 0.365 4.685 4.320 -0.000 0.000 0.267 171 K C 0.061 176.393 176.600 -0.447 0.000 0.991 171 K CA -1.098 55.057 56.287 -0.220 0.000 0.916 171 K CB 1.226 33.687 32.500 -0.065 0.000 1.041 171 K HN 0.619 nan 8.250 nan 0.000 0.455 172 R N 1.123 121.434 120.500 -0.315 0.000 2.389 172 R HA 0.138 4.478 4.340 -0.000 0.000 0.295 172 R C 0.475 176.712 176.300 -0.106 0.000 1.075 172 R CA -0.244 55.717 56.100 -0.232 0.000 1.005 172 R CB 0.483 30.683 30.300 -0.167 0.000 0.987 172 R HN 0.837 nan 8.270 nan 0.000 0.452 173 G N 1.360 110.136 108.800 -0.040 0.000 3.042 173 G HA2 0.022 3.982 3.960 -0.000 0.000 0.212 173 G HA3 0.022 3.982 3.960 -0.000 0.000 0.212 173 G C -0.049 174.843 174.900 -0.013 0.000 1.166 173 G CA 0.178 45.273 45.100 -0.008 0.000 0.767 173 G HN 0.755 nan 8.290 nan 0.000 0.546 174 S N -1.806 113.880 115.700 -0.024 0.000 2.688 174 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 174 S C 0.109 174.685 174.600 -0.039 0.000 1.175 174 S CA -0.746 57.441 58.200 -0.023 0.000 0.818 174 S CB 1.425 64.619 63.200 -0.010 0.000 1.157 174 S HN 0.031 nan 8.310 nan 0.000 0.482 175 Q N 0.566 120.344 119.800 -0.035 0.000 2.360 175 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 175 Q C 0.708 176.685 176.000 -0.040 0.000 0.915 175 Q CA 0.702 56.478 55.803 -0.045 0.000 0.943 175 Q CB 0.006 28.721 28.738 -0.038 0.000 1.064 175 Q HN 0.779 nan 8.270 nan 0.000 0.511 176 D N 0.035 120.418 120.400 -0.028 0.000 2.589 176 D HA -0.087 4.553 4.640 -0.000 0.000 0.262 176 D C 0.134 176.424 176.300 -0.018 0.000 1.410 176 D CA 0.143 54.132 54.000 -0.019 0.000 1.044 176 D CB -0.221 40.573 40.800 -0.010 0.000 1.016 176 D HN -0.153 nan 8.370 nan 0.000 0.349 177 D N 1.423 121.820 120.400 -0.006 0.000 4.201 177 D HA -0.123 4.517 4.640 -0.000 0.000 0.238 177 D C 1.282 177.598 176.300 0.027 0.000 1.070 177 D CA 0.446 54.454 54.000 0.013 0.000 1.208 177 D CB -0.102 40.700 40.800 0.003 0.000 0.825 177 D HN 0.515 nan 8.370 nan 0.000 0.404 178 Q N 0.599 120.416 119.800 0.028 0.000 2.269 178 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 178 Q C 0.579 176.590 176.000 0.017 0.000 0.946 178 Q CA 0.297 56.111 55.803 0.018 0.000 0.877 178 Q CB -0.326 28.416 28.738 0.007 0.000 0.963 178 Q HN 0.433 nan 8.270 nan 0.000 0.472 179 S N 2.228 117.954 115.700 0.043 0.000 2.642 179 S HA 0.127 4.597 4.470 -0.000 0.000 0.308 179 S C 0.312 174.847 174.600 -0.109 0.000 1.255 179 S CA -0.126 58.066 58.200 -0.015 0.000 1.057 179 S CB 0.341 63.561 63.200 0.033 0.000 0.785 179 S HN 0.479 nan 8.310 nan 0.000 0.500 180 I N 2.765 123.218 120.570 -0.195 0.000 2.474 180 I HA 0.610 4.780 4.170 -0.000 0.000 0.294 180 I C -1.318 174.571 176.117 -0.381 0.000 1.005 180 I CA -1.320 59.825 61.300 -0.259 0.000 1.113 180 I CB 1.289 39.202 38.000 -0.145 0.000 1.289 180 I HN 0.530 nan 8.210 nan 0.000 0.436 181 L N 7.010 127.890 121.223 -0.570 0.000 2.313 181 L HA 0.581 4.921 4.340 -0.000 0.000 0.283 181 L C -0.749 175.982 176.870 -0.231 0.000 1.013 181 L CA 0.129 54.656 54.840 -0.522 0.000 0.816 181 L CB 1.875 43.394 42.059 -0.900 0.000 1.236 181 L HN 0.756 nan 8.230 nan 0.000 0.419 182 S N 3.746 119.429 115.700 -0.029 0.000 2.546 182 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 182 S C -0.587 174.091 174.600 0.131 0.000 1.121 182 S CA -0.817 57.447 58.200 0.106 0.000 0.887 182 S CB 1.324 64.549 63.200 0.042 0.000 1.094 182 S HN 0.395 nan 8.310 nan 0.000 0.474 183 I N 2.005 122.628 120.570 0.088 0.000 2.379 183 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 183 I C -0.119 176.020 176.117 0.037 0.000 1.063 183 I CA -0.353 60.980 61.300 0.055 0.000 1.351 183 I CB -0.015 37.882 38.000 -0.172 0.000 1.410 183 I HN 0.627 nan 8.210 nan 0.000 0.505 184 C N 4.198 123.535 119.300 0.062 0.000 2.364 184 C HA 0.374 4.834 4.460 -0.000 0.000 0.356 184 C C 0.748 175.757 174.990 0.032 0.000 1.201 184 C CA -0.632 58.406 59.018 0.033 0.000 2.227 184 C CB 0.942 28.693 27.740 0.018 0.000 2.387 184 C HN 0.702 nan 8.230 nan 0.000 0.546 185 S N 1.244 116.957 115.700 0.021 0.000 2.499 185 S HA 0.156 4.626 4.470 -0.000 0.000 0.275 185 S C 1.125 175.726 174.600 0.002 0.000 1.257 185 S CA -0.632 57.581 58.200 0.022 0.000 1.050 185 S CB 1.126 64.341 63.200 0.026 0.000 0.937 185 S HN 0.565 nan 8.310 nan 0.000 0.490 186 V N 2.759 122.653 119.914 -0.033 0.000 2.469 186 V HA -0.107 4.013 4.120 -0.000 0.000 0.251 186 V C 0.695 176.766 176.094 -0.038 0.000 1.064 186 V CA 1.333 63.584 62.300 -0.082 0.000 1.066 186 V CB -0.485 31.149 31.823 -0.314 0.000 0.667 186 V HN 0.697 nan 8.190 nan 0.000 0.461 187 I N 0.901 121.470 120.570 -0.002 0.000 2.410 187 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 187 I C 0.066 176.195 176.117 0.020 0.000 1.009 187 I CA -0.670 60.640 61.300 0.016 0.000 1.111 187 I CB 0.738 38.763 38.000 0.041 0.000 1.262 187 I HN 0.227 nan 8.210 nan 0.000 0.443 188 N N 8.855 127.563 118.700 0.014 0.000 2.411 188 N HA 0.035 4.774 4.740 -0.000 0.000 0.261 188 N C -1.209 174.312 175.510 0.018 0.000 1.248 188 N CA -0.772 52.287 53.050 0.015 0.000 0.885 188 N CB 1.064 39.559 38.487 0.012 0.000 1.062 188 N HN 0.380 nan 8.380 nan 0.000 0.471 189 P HA -0.161 nan 4.420 nan 0.000 0.221 189 P C 0.689 177.999 177.300 0.017 0.000 1.145 189 P CA 1.037 64.149 63.100 0.020 0.000 0.795 189 P CB 0.060 31.772 31.700 0.020 0.000 0.775 190 S N -0.842 114.866 115.700 0.014 0.000 2.607 190 S HA 0.172 4.642 4.470 -0.000 0.000 0.224 190 S C 1.935 176.542 174.600 0.012 0.000 0.969 190 S CA 0.488 58.695 58.200 0.012 0.000 0.927 190 S CB -0.794 62.412 63.200 0.011 0.000 0.772 190 S HN 0.138 nan 8.310 nan 0.000 0.533 191 A N 0.896 123.724 122.820 0.013 0.000 2.178 191 A HA 0.677 4.997 4.320 -0.000 0.000 0.211 191 A C 2.141 179.733 177.584 0.013 0.000 1.157 191 A CA 0.605 52.649 52.037 0.012 0.000 0.780 191 A CB -0.732 18.276 19.000 0.013 0.000 0.828 191 A HN 0.749 nan 8.150 nan 0.000 0.476 192 A N -0.001 122.828 122.820 0.015 0.000 2.235 192 A HA 0.361 4.681 4.320 -0.000 0.000 0.208 192 A C 1.018 178.608 177.584 0.011 0.000 1.172 192 A CA 0.984 53.030 52.037 0.014 0.000 0.786 192 A CB -0.484 18.526 19.000 0.017 0.000 0.804 192 A HN 0.960 nan 8.150 nan 0.000 0.479 193 S N -2.222 113.484 115.700 0.010 0.000 2.537 193 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 193 S C -0.282 174.322 174.600 0.007 0.000 1.142 193 S CA -0.309 57.896 58.200 0.008 0.000 0.870 193 S CB 1.161 64.366 63.200 0.008 0.000 1.112 193 S HN 1.147 nan 8.310 nan 0.000 0.466 194 A N 1.873 124.696 122.820 0.006 0.000 2.466 194 A HA 0.594 4.914 4.320 -0.000 0.000 0.238 194 A C -2.339 175.248 177.584 0.005 0.000 1.074 194 A CA -0.834 51.206 52.037 0.005 0.000 0.774 194 A CB -1.283 17.720 19.000 0.004 0.000 1.015 194 A HN 0.695 nan 8.150 nan 0.000 0.498 195 P HA 0.363 nan 4.420 nan 0.000 0.267 195 P C -0.901 176.401 177.300 0.004 0.000 1.205 195 P CA -0.003 63.100 63.100 0.005 0.000 0.765 195 P CB 0.736 32.438 31.700 0.004 0.000 0.828 196 V N 2.367 122.284 119.914 0.005 0.000 2.864 196 V HA 0.294 4.414 4.120 -0.000 0.000 0.314 196 V C 0.392 176.488 176.094 0.004 0.000 1.073 196 V CA -0.668 61.634 62.300 0.004 0.000 0.956 196 V CB 2.141 33.967 31.823 0.004 0.000 1.023 196 V HN 0.459 nan 8.190 nan 0.000 0.435 197 S N 2.365 118.067 115.700 0.003 0.000 2.562 197 S HA 0.533 5.003 4.470 -0.000 0.000 0.281 197 S C 0.130 174.732 174.600 0.003 0.000 1.333 197 S CA 0.296 58.498 58.200 0.003 0.000 1.052 197 S CB 0.608 63.810 63.200 0.003 0.000 0.884 197 S HN 1.180 nan 8.310 nan 0.000 0.506 198 S N 0.000 115.702 115.700 0.003 0.000 2.498 198 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 198 S CA 0.000 58.202 58.200 0.003 0.000 1.107 198 S CB 0.000 63.202 63.200 0.004 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517