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 2q9r_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTGFFKRLKA LTLPQKQLFA TALCQRXLPN YQLFSEVCEF GDPAVLSTAL DATA SEQUENCE ELLWQSLYDP KLKFNIDVHL QRLEDNTPEP ADFEAYGVYP AXDAVVAIST DATA SEQUENCE LLGAIQGKIE EDIVNISKLS SSTVANYIEA ISDVDLVDEA LDDFVFAHEV DATA SEQUENCE XEEEKELQNS LLEIIEENPK ITAELVKGLR KDIIETGVSN IGISVA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.609 176.600 0.015 0.000 0.988 4 K CA 0.000 56.294 56.287 0.013 0.000 0.838 4 K CB 0.000 32.510 32.500 0.017 0.000 1.064 5 T N 1.122 115.682 114.554 0.011 0.000 2.898 5 T HA 0.519 4.870 4.350 0.002 0.000 0.301 5 T C 1.056 175.771 174.700 0.025 0.000 1.049 5 T CA 0.424 62.530 62.100 0.011 0.000 1.095 5 T CB 1.162 70.027 68.868 -0.005 0.000 0.976 5 T HN 1.179 nan 8.240 nan 0.000 0.539 6 G N 0.187 109.012 108.800 0.041 0.000 2.527 6 G HA2 0.323 4.284 3.960 0.002 0.000 0.248 6 G HA3 0.323 4.284 3.960 0.002 0.000 0.248 6 G C 0.537 175.481 174.900 0.074 0.000 1.231 6 G CA -0.620 44.531 45.100 0.085 0.000 0.838 6 G HN 0.699 nan 8.290 nan 0.000 0.570 7 F N 1.477 121.391 119.950 -0.061 0.000 2.087 7 F HA -0.159 4.369 4.527 0.002 0.000 0.299 7 F C 2.061 177.711 175.800 -0.250 0.000 1.100 7 F CA 1.795 59.683 58.000 -0.188 0.000 1.226 7 F CB -0.127 38.702 39.000 -0.284 0.000 0.983 7 F HN 0.378 nan 8.300 nan 0.000 0.479 8 F N 0.546 120.517 119.950 0.036 0.000 2.367 8 F HA 0.046 4.574 4.527 0.002 0.000 0.298 8 F C 2.567 178.281 175.800 -0.142 0.000 1.094 8 F CA 1.507 59.453 58.000 -0.090 0.000 1.409 8 F CB -1.293 37.739 39.000 0.053 0.000 1.064 8 F HN -0.042 nan 8.300 nan 0.000 0.528 9 K N 0.685 121.128 120.400 0.072 0.000 2.147 9 K HA -0.117 4.204 4.320 0.002 0.000 0.205 9 K C 2.072 178.621 176.600 -0.085 0.000 1.049 9 K CA 1.526 57.815 56.287 0.004 0.000 0.936 9 K CB -0.904 31.605 32.500 0.015 0.000 0.722 9 K HN 0.312 nan 8.250 nan 0.000 0.446 10 R N -0.889 119.509 120.500 -0.170 0.000 2.093 10 R HA 0.085 4.426 4.340 0.002 0.000 0.224 10 R C 2.345 178.452 176.300 -0.323 0.000 1.101 10 R CA 0.968 56.933 56.100 -0.225 0.000 0.979 10 R CB -0.395 29.755 30.300 -0.250 0.000 0.877 10 R HN 0.329 nan 8.270 nan 0.000 0.441 11 L N 1.791 122.715 121.223 -0.498 0.000 2.046 11 L HA -0.147 4.194 4.340 0.002 0.000 0.208 11 L C 1.700 178.394 176.870 -0.292 0.000 1.077 11 L CA 1.864 56.366 54.840 -0.564 0.000 0.747 11 L CB -0.226 41.349 42.059 -0.806 0.000 0.896 11 L HN -0.045 nan 8.230 nan 0.000 0.432 12 K N -0.839 119.462 120.400 -0.164 0.000 2.148 12 K HA -0.006 4.315 4.320 0.002 0.000 0.204 12 K C 1.934 178.482 176.600 -0.086 0.000 1.050 12 K CA 1.024 57.260 56.287 -0.085 0.000 0.942 12 K CB -0.284 32.199 32.500 -0.029 0.000 0.724 12 K HN 0.414 nan 8.250 nan 0.000 0.446 13 A N 1.275 124.035 122.820 -0.100 0.000 2.168 13 A HA 0.012 4.333 4.320 0.002 0.000 0.215 13 A C 0.855 178.389 177.584 -0.083 0.000 1.152 13 A CA 0.347 52.336 52.037 -0.080 0.000 0.716 13 A CB -0.430 18.525 19.000 -0.075 0.000 0.794 13 A HN 0.121 nan 8.150 nan 0.000 0.465 14 L N 1.255 122.410 121.223 -0.113 0.000 2.483 14 L HA 0.094 4.435 4.340 0.002 0.000 0.275 14 L C 1.363 178.197 176.870 -0.061 0.000 1.220 14 L CA -0.036 54.747 54.840 -0.094 0.000 0.833 14 L CB 0.234 42.215 42.059 -0.129 0.000 1.102 14 L HN 0.450 nan 8.230 nan 0.000 0.490 15 T N -0.562 113.967 114.554 -0.042 0.000 2.813 15 T HA 0.088 4.439 4.350 0.002 0.000 0.297 15 T C 0.998 175.682 174.700 -0.025 0.000 1.036 15 T CA -0.649 61.435 62.100 -0.028 0.000 1.044 15 T CB 0.944 69.802 68.868 -0.017 0.000 0.993 15 T HN 0.515 nan 8.240 nan 0.000 0.535 16 L N 1.864 123.075 121.223 -0.019 0.000 1.990 16 L HA 0.066 4.407 4.340 0.002 0.000 0.213 16 L C -0.805 176.058 176.870 -0.011 0.000 1.072 16 L CA 2.047 56.877 54.840 -0.016 0.000 0.755 16 L CB -1.529 40.523 42.059 -0.013 0.000 0.889 16 L HN 0.567 nan 8.230 nan 0.000 0.432 17 P HA -0.175 nan 4.420 nan 0.000 0.217 17 P C 1.481 178.783 177.300 0.004 0.000 1.150 17 P CA 1.455 64.553 63.100 -0.002 0.000 0.832 17 P CB -0.088 31.614 31.700 0.004 0.000 0.787 18 Q N 0.034 119.836 119.800 0.004 0.000 2.050 18 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 18 Q C 2.157 178.176 176.000 0.032 0.000 0.980 18 Q CA 1.537 57.349 55.803 0.015 0.000 0.840 18 Q CB -0.425 28.308 28.738 -0.008 0.000 0.898 18 Q HN 0.307 nan 8.270 nan 0.000 0.424 19 K N 0.618 121.018 120.400 -0.000 0.000 2.032 19 K HA -0.251 4.070 4.320 0.002 0.000 0.209 19 K C 2.164 178.806 176.600 0.070 0.000 1.048 19 K CA 1.538 57.833 56.287 0.012 0.000 0.927 19 K CB -0.158 32.329 32.500 -0.023 0.000 0.712 19 K HN 0.218 nan 8.250 nan 0.000 0.441 20 Q N 0.823 120.636 119.800 0.021 0.000 2.084 20 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 20 Q C 2.176 178.146 176.000 -0.050 0.000 0.978 20 Q CA 1.156 56.949 55.803 -0.016 0.000 0.844 20 Q CB -0.039 28.678 28.738 -0.034 0.000 0.898 20 Q HN 0.194 nan 8.270 nan 0.000 0.426 21 L N 0.258 121.469 121.223 -0.019 0.000 1.989 21 L HA -0.159 4.183 4.340 0.002 0.000 0.211 21 L C 2.051 178.922 176.870 0.001 0.000 1.071 21 L CA 1.894 56.714 54.840 -0.032 0.000 0.749 21 L CB -1.076 41.006 42.059 0.038 0.000 0.890 21 L HN 0.370 nan 8.230 nan 0.000 0.431 22 F N 0.490 120.409 119.950 -0.051 0.000 2.063 22 F HA -0.309 4.219 4.527 0.001 0.000 0.298 22 F C 2.283 178.059 175.800 -0.040 0.000 1.109 22 F CA 2.320 60.305 58.000 -0.025 0.000 1.212 22 F CB -0.684 38.301 39.000 -0.024 0.000 0.973 22 F HN 0.181 nan 8.300 nan 0.000 0.480 23 A N -0.800 122.109 122.820 0.149 0.000 1.930 23 A HA -0.120 4.201 4.320 0.002 0.000 0.217 23 A C 2.147 179.643 177.584 -0.146 0.000 1.175 23 A CA 2.030 54.088 52.037 0.036 0.000 0.627 23 A CB -1.376 17.679 19.000 0.092 0.000 0.815 23 A HN 0.469 nan 8.150 nan 0.000 0.443 24 T N 0.507 114.908 114.554 -0.255 0.000 2.708 24 T HA -0.067 4.284 4.350 0.002 0.000 0.266 24 T C 2.257 176.669 174.700 -0.480 0.000 1.037 24 T CA 1.709 63.503 62.100 -0.510 0.000 1.146 24 T CB -0.521 67.835 68.868 -0.853 0.000 0.865 24 T HN 0.598 nan 8.240 nan 0.000 0.435 25 A N 1.420 124.045 122.820 -0.324 0.000 1.883 25 A HA -0.038 4.283 4.320 0.002 0.000 0.217 25 A C 2.343 179.880 177.584 -0.079 0.000 1.186 25 A CA 1.328 53.350 52.037 -0.025 0.000 0.624 25 A CB -0.968 18.042 19.000 0.016 0.000 0.822 25 A HN 0.480 nan 8.150 nan 0.000 0.444 26 L N -0.898 120.200 121.223 -0.208 0.000 2.079 26 L HA -0.260 4.081 4.340 0.002 0.000 0.210 26 L C 2.698 179.518 176.870 -0.084 0.000 1.081 26 L CA 1.349 56.088 54.840 -0.167 0.000 0.752 26 L CB -0.716 41.215 42.059 -0.214 0.000 0.896 26 L HN 0.517 nan 8.230 nan 0.000 0.433 27 C N -0.888 118.354 119.300 -0.096 0.000 2.457 27 C HA -0.137 4.324 4.460 0.002 0.000 0.278 27 C C 2.821 177.796 174.990 -0.025 0.000 1.309 27 C CA 0.561 59.539 59.018 -0.066 0.000 1.735 27 C CB -0.423 27.254 27.740 -0.104 0.000 1.992 27 C HN 0.524 nan 8.230 nan 0.000 0.493 28 Q N 1.540 121.344 119.800 0.007 0.000 2.096 28 Q HA -0.108 4.233 4.340 0.002 0.000 0.204 28 Q C 1.509 177.558 176.000 0.080 0.000 0.982 28 Q CA 1.374 57.248 55.803 0.118 0.000 0.850 28 Q CB -0.310 28.636 28.738 0.346 0.000 0.901 28 Q HN 0.654 nan 8.270 nan 0.000 0.422 32 P HA -0.061 nan 4.420 nan 0.000 0.217 32 P C 0.852 178.201 177.300 0.082 0.000 1.148 32 P CA 1.695 64.837 63.100 0.070 0.000 0.828 32 P CB -0.089 31.634 31.700 0.037 0.000 0.783 33 N N -1.513 117.233 118.700 0.077 0.000 2.084 33 N HA -0.201 4.540 4.740 0.002 0.000 0.190 33 N C 1.699 177.279 175.510 0.118 0.000 1.030 33 N CA 1.221 54.314 53.050 0.070 0.000 0.849 33 N CB -1.219 37.292 38.487 0.041 0.000 1.012 33 N HN 0.251 nan 8.380 nan 0.000 0.423 34 Y N 1.852 122.186 120.300 0.056 0.000 2.200 34 Y HA -0.126 4.425 4.550 0.002 0.000 0.290 34 Y C 2.379 178.361 175.900 0.138 0.000 1.137 34 Y CA 1.536 59.701 58.100 0.108 0.000 1.163 34 Y CB -0.157 38.352 38.460 0.081 0.000 0.988 34 Y HN 0.117 nan 8.280 nan 0.000 0.518 35 Q N -0.631 119.327 119.800 0.263 0.000 2.050 35 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 35 Q C 2.166 178.203 176.000 0.062 0.000 0.980 35 Q CA 1.783 57.686 55.803 0.168 0.000 0.840 35 Q CB -0.393 28.423 28.738 0.130 0.000 0.898 35 Q HN 0.464 nan 8.270 nan 0.000 0.424 36 L N 0.104 121.364 121.223 0.062 0.000 1.994 36 L HA -0.150 4.191 4.340 0.002 0.000 0.208 36 L C 2.078 178.955 176.870 0.011 0.000 1.071 36 L CA 1.622 56.485 54.840 0.037 0.000 0.745 36 L CB -0.734 41.356 42.059 0.053 0.000 0.892 36 L HN 0.197 nan 8.230 nan 0.000 0.431 37 F N -0.446 119.420 119.950 -0.141 0.000 2.091 37 F HA -0.272 4.256 4.527 0.002 0.000 0.299 37 F C 2.792 178.452 175.800 -0.235 0.000 1.103 37 F CA 1.942 59.806 58.000 -0.226 0.000 1.228 37 F CB -0.858 37.930 39.000 -0.354 0.000 0.984 37 F HN 0.232 nan 8.300 nan 0.000 0.477 38 S N -0.515 114.951 115.700 -0.391 0.000 2.382 38 S HA -0.250 4.221 4.470 0.002 0.000 0.228 38 S C 2.184 176.621 174.600 -0.271 0.000 1.027 38 S CA 1.511 59.473 58.200 -0.396 0.000 0.991 38 S CB -0.700 62.398 63.200 -0.171 0.000 0.823 38 S HN 0.715 nan 8.310 nan 0.000 0.469 39 E N -0.098 120.001 120.200 -0.168 0.000 2.046 39 E HA -0.075 4.276 4.350 0.002 0.000 0.190 39 E C 1.986 178.513 176.600 -0.122 0.000 0.982 39 E CA 1.325 57.663 56.400 -0.103 0.000 0.800 39 E CB -0.071 29.600 29.700 -0.047 0.000 0.756 39 E HN 0.449 nan 8.360 nan 0.000 0.449 40 V N 0.488 120.314 119.914 -0.147 0.000 2.379 40 V HA -0.229 3.892 4.120 0.002 0.000 0.245 40 V C 2.204 178.204 176.094 -0.156 0.000 1.044 40 V CA 1.447 63.679 62.300 -0.113 0.000 1.036 40 V CB -0.113 31.673 31.823 -0.061 0.000 0.664 40 V HN 0.485 nan 8.190 nan 0.000 0.453 41 C N -0.402 118.686 119.300 -0.352 0.000 2.791 41 C HA 0.258 4.719 4.460 0.002 0.000 0.270 41 C C 0.966 175.863 174.990 -0.155 0.000 1.257 41 C CA -0.589 58.247 59.018 -0.304 0.000 1.699 41 C CB -1.635 25.680 27.740 -0.709 0.000 1.904 41 C HN 0.716 nan 8.230 nan 0.000 0.603 42 E N -0.612 119.485 120.200 -0.172 0.000 2.271 42 E HA -0.258 4.093 4.350 0.002 0.000 0.223 42 E C -0.489 176.118 176.600 0.012 0.000 1.223 42 E CA 0.342 56.703 56.400 -0.066 0.000 0.704 42 E CB -1.306 28.386 29.700 -0.014 0.000 1.194 42 E HN 0.716 nan 8.360 nan 0.000 0.375 43 F N 0.372 120.180 119.950 -0.237 0.000 2.547 43 F HA 0.585 5.113 4.527 0.002 0.000 0.316 43 F C 0.698 176.451 175.800 -0.079 0.000 1.121 43 F CA 0.933 58.859 58.000 -0.122 0.000 0.911 43 F CB 1.544 40.449 39.000 -0.159 0.000 1.179 43 F HN 0.232 nan 8.300 nan 0.000 0.443 44 G N 4.111 112.390 108.800 -0.868 0.000 2.782 44 G HA2 -0.020 3.941 3.960 0.002 0.000 0.228 44 G HA3 -0.020 3.941 3.960 0.002 0.000 0.228 44 G C -1.714 173.138 174.900 -0.080 0.000 1.372 44 G CA -0.217 44.572 45.100 -0.519 0.000 0.862 44 G HN 0.981 nan 8.290 nan 0.000 0.547 45 D N 0.116 120.562 120.400 0.076 0.000 2.421 45 D HA 0.599 5.240 4.640 0.002 0.000 0.254 45 D C -1.160 175.216 176.300 0.126 0.000 1.238 45 D CA -1.986 52.060 54.000 0.077 0.000 0.919 45 D CB 1.650 42.450 40.800 -0.000 0.000 1.152 45 D HN 0.030 nan 8.370 nan 0.000 0.552 46 P HA -0.076 nan 4.420 nan 0.000 0.221 46 P C 1.052 178.358 177.300 0.010 0.000 1.145 46 P CA 0.959 64.140 63.100 0.136 0.000 0.795 46 P CB 0.298 32.132 31.700 0.224 0.000 0.775 47 A N -0.733 122.099 122.820 0.021 0.000 2.019 47 A HA -0.130 4.191 4.320 0.002 0.000 0.219 47 A C 2.255 179.835 177.584 -0.007 0.000 1.164 47 A CA 1.338 53.380 52.037 0.007 0.000 0.644 47 A CB -1.558 17.449 19.000 0.012 0.000 0.805 47 A HN 0.058 nan 8.150 nan 0.000 0.449 48 V N -0.483 119.417 119.914 -0.023 0.000 2.358 48 V HA -0.224 3.898 4.120 0.002 0.000 0.246 48 V C 2.464 178.534 176.094 -0.040 0.000 1.047 48 V CA 1.917 64.207 62.300 -0.017 0.000 1.035 48 V CB -0.621 31.186 31.823 -0.026 0.000 0.658 48 V HN 0.515 nan 8.190 nan 0.000 0.452 49 L N -0.390 120.758 121.223 -0.125 0.000 2.072 49 L HA -0.071 4.271 4.340 0.002 0.000 0.205 49 L C 2.594 179.421 176.870 -0.072 0.000 1.079 49 L CA 1.791 56.544 54.840 -0.144 0.000 0.752 49 L CB -0.930 40.964 42.059 -0.274 0.000 0.906 49 L HN 0.203 nan 8.230 nan 0.000 0.436 50 S N -1.121 114.555 115.700 -0.040 0.000 2.382 50 S HA -0.183 4.289 4.470 0.002 0.000 0.228 50 S C 1.982 176.578 174.600 -0.007 0.000 1.027 50 S CA 1.741 59.940 58.200 -0.002 0.000 0.991 50 S CB -0.433 62.775 63.200 0.013 0.000 0.823 50 S HN 0.492 nan 8.310 nan 0.000 0.469 51 T N 2.389 116.933 114.554 -0.017 0.000 2.708 51 T HA -0.027 4.324 4.350 0.002 0.000 0.266 51 T C 2.188 176.810 174.700 -0.131 0.000 1.037 51 T CA 1.210 63.290 62.100 -0.034 0.000 1.146 51 T CB -0.542 68.345 68.868 0.031 0.000 0.865 51 T HN 0.461 nan 8.240 nan 0.000 0.435 52 A N 1.261 124.006 122.820 -0.126 0.000 1.908 52 A HA -0.036 4.285 4.320 0.002 0.000 0.218 52 A C 2.312 179.777 177.584 -0.198 0.000 1.181 52 A CA 1.336 53.237 52.037 -0.226 0.000 0.627 52 A CB -0.953 17.986 19.000 -0.102 0.000 0.818 52 A HN 0.469 nan 8.150 nan 0.000 0.445 53 L N -0.966 120.195 121.223 -0.104 0.000 2.046 53 L HA -0.209 4.132 4.340 0.002 0.000 0.208 53 L C 2.662 179.551 176.870 0.033 0.000 1.077 53 L CA 1.800 56.601 54.840 -0.066 0.000 0.747 53 L CB -0.386 41.697 42.059 0.040 0.000 0.896 53 L HN 0.536 nan 8.230 nan 0.000 0.432 54 E N 0.533 120.770 120.200 0.062 0.000 2.106 54 E HA -0.188 4.163 4.350 0.002 0.000 0.192 54 E C 2.146 178.751 176.600 0.008 0.000 0.984 54 E CA 1.233 57.706 56.400 0.123 0.000 0.806 54 E CB -0.208 29.516 29.700 0.041 0.000 0.750 54 E HN 0.386 nan 8.360 nan 0.000 0.458 55 L N -0.068 121.023 121.223 -0.220 0.000 2.093 55 L HA -0.135 4.206 4.340 0.002 0.000 0.208 55 L C 2.471 179.190 176.870 -0.252 0.000 1.085 55 L CA 0.826 55.401 54.840 -0.442 0.000 0.755 55 L CB -0.390 41.002 42.059 -1.112 0.000 0.904 55 L HN 0.214 nan 8.230 nan 0.000 0.435 56 L N -1.814 119.282 121.223 -0.213 0.000 2.046 56 L HA -0.206 4.135 4.340 0.002 0.000 0.208 56 L C 2.404 179.146 176.870 -0.212 0.000 1.077 56 L CA 1.642 56.362 54.840 -0.200 0.000 0.747 56 L CB -0.526 41.339 42.059 -0.323 0.000 0.896 56 L HN 0.289 nan 8.230 nan 0.000 0.432 57 W N -0.182 121.058 121.300 -0.101 0.000 2.355 57 W HA -0.198 4.462 4.660 0.001 0.000 0.309 57 W C 2.842 179.268 176.519 -0.154 0.000 1.206 57 W CA 0.391 57.643 57.345 -0.155 0.000 1.284 57 W CB -0.218 29.183 29.460 -0.097 0.000 1.145 57 W HN 0.098 nan 8.180 nan 0.000 0.502 58 Q N 0.060 120.000 119.800 0.234 0.000 2.170 58 Q HA -0.150 4.191 4.340 0.002 0.000 0.203 58 Q C 2.043 178.152 176.000 0.180 0.000 0.976 58 Q CA 1.754 57.719 55.803 0.270 0.000 0.858 58 Q CB -0.928 27.912 28.738 0.170 0.000 0.907 58 Q HN 0.271 nan 8.270 nan 0.000 0.433 59 S N 0.983 116.750 115.700 0.113 0.000 2.400 59 S HA -0.084 4.387 4.470 0.002 0.000 0.232 59 S C 2.022 176.660 174.600 0.063 0.000 1.025 59 S CA 0.806 59.076 58.200 0.117 0.000 0.993 59 S CB -0.131 63.145 63.200 0.126 0.000 0.808 59 S HN 0.297 nan 8.310 nan 0.000 0.478 60 L N -0.765 120.456 121.223 -0.002 0.000 2.240 60 L HA 0.026 4.367 4.340 0.002 0.000 0.211 60 L C 1.989 178.857 176.870 -0.003 0.000 1.106 60 L CA 0.879 55.693 54.840 -0.043 0.000 0.793 60 L CB -0.405 41.586 42.059 -0.114 0.000 0.927 60 L HN 0.257 nan 8.230 nan 0.000 0.446 61 Y N -0.935 119.429 120.300 0.107 0.000 2.314 61 Y HA -0.013 4.538 4.550 0.001 0.000 0.294 61 Y C 0.967 176.903 175.900 0.061 0.000 1.119 61 Y CA 0.234 58.382 58.100 0.080 0.000 1.179 61 Y CB 0.071 38.576 38.460 0.074 0.000 1.025 61 Y HN 0.013 nan 8.280 nan 0.000 0.541 62 D N -0.271 120.272 120.400 0.238 0.000 2.420 62 D HA 0.224 4.865 4.640 0.002 0.000 0.255 62 D C -2.279 174.091 176.300 0.117 0.000 1.185 62 D CA -2.532 51.564 54.000 0.159 0.000 0.904 62 D CB 1.501 42.392 40.800 0.151 0.000 1.102 62 D HN -0.080 nan 8.370 nan 0.000 0.534 63 P HA -0.098 nan 4.420 nan 0.000 0.220 63 P C 1.022 178.358 177.300 0.060 0.000 1.148 63 P CA 0.563 63.703 63.100 0.066 0.000 0.803 63 P CB 0.304 32.035 31.700 0.052 0.000 0.782 64 K N -0.881 119.556 120.400 0.062 0.000 2.504 64 K HA 0.017 4.338 4.320 0.002 0.000 0.195 64 K C 1.086 177.729 176.600 0.073 0.000 1.036 64 K CA -0.138 56.183 56.287 0.056 0.000 0.984 64 K CB -1.408 31.121 32.500 0.049 0.000 0.788 64 K HN 0.156 nan 8.250 nan 0.000 0.488 65 L N 1.896 123.178 121.223 0.099 0.000 2.462 65 L HA 0.145 4.486 4.340 0.002 0.000 0.272 65 L C -0.215 176.744 176.870 0.149 0.000 1.166 65 L CA 0.681 55.606 54.840 0.143 0.000 0.880 65 L CB 0.528 42.698 42.059 0.186 0.000 1.142 65 L HN -0.161 nan 8.230 nan 0.000 0.473 66 K N 5.091 125.588 120.400 0.163 0.000 2.426 66 K HA 0.825 5.146 4.320 0.002 0.000 0.251 66 K C -1.039 175.707 176.600 0.243 0.000 0.941 66 K CA -0.408 55.942 56.287 0.105 0.000 0.808 66 K CB 1.966 34.486 32.500 0.033 0.000 1.265 66 K HN 0.556 nan 8.250 nan 0.000 0.432 67 F N -1.682 118.288 119.950 0.033 0.000 2.741 67 F HA 0.527 5.054 4.527 0.001 0.000 0.313 67 F C -0.630 175.215 175.800 0.075 0.000 1.153 67 F CA -1.315 56.720 58.000 0.059 0.000 0.931 67 F CB 1.067 40.103 39.000 0.060 0.000 1.335 67 F HN 0.411 nan 8.300 nan 0.000 0.460 68 N N 2.266 121.124 118.700 0.262 0.000 2.466 68 N HA 0.237 4.978 4.740 0.002 0.000 0.263 68 N C 0.908 176.571 175.510 0.254 0.000 1.178 68 N CA 0.085 53.226 53.050 0.152 0.000 0.983 68 N CB 0.191 38.758 38.487 0.132 0.000 1.331 68 N HN 0.793 nan 8.380 nan 0.000 0.500 69 I N 1.362 121.940 120.570 0.014 0.000 2.179 69 I HA -0.268 3.903 4.170 0.002 0.000 0.242 69 I C 1.224 177.427 176.117 0.144 0.000 1.088 69 I CA 0.941 62.295 61.300 0.090 0.000 1.357 69 I CB 0.010 37.949 38.000 -0.102 0.000 1.051 69 I HN 0.359 nan 8.210 nan 0.000 0.409 70 D N 0.631 121.069 120.400 0.064 0.000 2.149 70 D HA -0.141 4.500 4.640 0.002 0.000 0.198 70 D C 2.330 178.659 176.300 0.048 0.000 0.990 70 D CA 1.020 55.049 54.000 0.047 0.000 0.839 70 D CB -0.303 40.508 40.800 0.018 0.000 0.948 70 D HN 0.123 nan 8.370 nan 0.000 0.460 71 V N 1.102 121.037 119.914 0.035 0.000 2.295 71 V HA -0.239 3.882 4.120 0.002 0.000 0.246 71 V C 2.279 178.316 176.094 -0.095 0.000 1.049 71 V CA 1.570 63.840 62.300 -0.049 0.000 1.024 71 V CB -0.453 31.303 31.823 -0.111 0.000 0.648 71 V HN 0.361 nan 8.190 nan 0.000 0.447 72 H N -0.564 118.555 119.070 0.082 0.000 2.353 72 H HA -0.063 4.494 4.556 0.002 0.000 0.300 72 H C 2.365 177.722 175.328 0.048 0.000 1.090 72 H CA 1.665 57.756 56.048 0.072 0.000 1.327 72 H CB -0.199 29.637 29.762 0.122 0.000 1.383 72 H HN 0.329 nan 8.280 nan 0.000 0.508 73 L N 0.510 121.828 121.223 0.158 0.000 2.042 73 L HA -0.231 4.110 4.340 0.002 0.000 0.210 73 L C 2.785 179.690 176.870 0.059 0.000 1.076 73 L CA 1.303 56.197 54.840 0.091 0.000 0.749 73 L CB -0.305 41.796 42.059 0.069 0.000 0.893 73 L HN 0.209 nan 8.230 nan 0.000 0.432 74 Q N 0.277 120.101 119.800 0.041 0.000 2.079 74 Q HA -0.156 4.185 4.340 0.002 0.000 0.200 74 Q C 2.273 178.287 176.000 0.023 0.000 0.974 74 Q CA 1.564 57.383 55.803 0.026 0.000 0.840 74 Q CB -0.014 28.730 28.738 0.010 0.000 0.898 74 Q HN 0.262 nan 8.270 nan 0.000 0.430 75 R N -0.428 120.078 120.500 0.009 0.000 2.096 75 R HA -0.073 4.268 4.340 0.002 0.000 0.235 75 R C 2.384 178.702 176.300 0.031 0.000 1.127 75 R CA 1.337 57.441 56.100 0.006 0.000 0.968 75 R CB -0.451 29.835 30.300 -0.024 0.000 0.861 75 R HN 0.306 nan 8.270 nan 0.000 0.440 76 L N 0.635 121.884 121.223 0.044 0.000 2.012 76 L HA -0.227 4.114 4.340 0.002 0.000 0.210 76 L C 2.661 179.569 176.870 0.063 0.000 1.073 76 L CA 1.609 56.472 54.840 0.038 0.000 0.748 76 L CB -0.501 41.581 42.059 0.037 0.000 0.891 76 L HN 0.286 nan 8.230 nan 0.000 0.431 77 E N 0.286 120.525 120.200 0.064 0.000 2.058 77 E HA -0.280 4.071 4.350 0.002 0.000 0.194 77 E C 1.673 178.339 176.600 0.109 0.000 0.997 77 E CA 1.781 58.227 56.400 0.077 0.000 0.801 77 E CB 0.020 29.756 29.700 0.059 0.000 0.746 77 E HN 0.410 nan 8.360 nan 0.000 0.450 78 D N 0.314 120.768 120.400 0.090 0.000 2.221 78 D HA -0.130 4.511 4.640 0.002 0.000 0.204 78 D C 0.990 177.384 176.300 0.157 0.000 0.982 78 D CA 0.791 54.852 54.000 0.101 0.000 0.857 78 D CB -0.248 40.583 40.800 0.051 0.000 0.934 78 D HN 0.242 nan 8.370 nan 0.000 0.475 79 N N 0.047 118.847 118.700 0.168 0.000 2.251 79 N HA 0.013 4.754 4.740 0.002 0.000 0.217 79 N C -0.438 175.389 175.510 0.529 0.000 1.124 79 N CA 0.169 53.384 53.050 0.274 0.000 0.843 79 N CB 0.853 39.428 38.487 0.146 0.000 1.024 79 N HN -0.015 nan 8.380 nan 0.000 0.501 80 T N 3.419 118.206 114.554 0.388 0.000 2.733 80 T HA 0.274 4.625 4.350 0.002 0.000 0.294 80 T C -2.197 172.629 174.700 0.211 0.000 0.956 80 T CA -1.142 61.129 62.100 0.285 0.000 0.987 80 T CB 2.033 70.987 68.868 0.143 0.000 0.920 80 T HN 0.113 nan 8.240 nan 0.000 0.470 81 P HA 0.305 nan 4.420 nan 0.000 0.276 81 P C -0.589 176.595 177.300 -0.194 0.000 1.252 81 P CA -0.580 62.256 63.100 -0.440 0.000 0.802 81 P CB 0.970 32.100 31.700 -0.950 0.000 1.035 82 E N 1.915 122.063 120.200 -0.087 0.000 2.134 82 E HA 0.189 4.540 4.350 0.002 0.000 0.278 82 E C -1.628 174.950 176.600 -0.037 0.000 0.959 82 E CA -1.983 54.390 56.400 -0.045 0.000 0.783 82 E CB 1.202 30.898 29.700 -0.007 0.000 1.095 82 E HN 0.303 nan 8.360 nan 0.000 0.399 83 P HA -0.149 nan 4.420 nan 0.000 0.219 83 P C 1.034 178.295 177.300 -0.065 0.000 1.146 83 P CA 0.967 63.940 63.100 -0.210 0.000 0.808 83 P CB 0.229 31.741 31.700 -0.313 0.000 0.779 84 A N 0.237 123.034 122.820 -0.038 0.000 2.076 84 A HA -0.190 4.131 4.320 0.002 0.000 0.220 84 A C 1.787 179.316 177.584 -0.092 0.000 1.160 84 A CA 1.841 53.856 52.037 -0.037 0.000 0.653 84 A CB -1.075 17.907 19.000 -0.029 0.000 0.801 84 A HN 0.104 nan 8.150 nan 0.000 0.455 85 D N -1.994 118.314 120.400 -0.154 0.000 2.350 85 D HA 0.223 4.864 4.640 0.002 0.000 0.213 85 D C -0.681 175.136 176.300 -0.805 0.000 1.031 85 D CA 0.451 54.184 54.000 -0.444 0.000 0.861 85 D CB 0.145 40.616 40.800 -0.548 0.000 0.926 85 D HN 0.398 nan 8.370 nan 0.000 0.520 86 F N 0.037 119.945 119.950 -0.070 0.000 2.547 86 F HA 0.285 4.813 4.527 0.002 0.000 0.316 86 F C 1.365 177.152 175.800 -0.021 0.000 1.121 86 F CA -0.840 57.142 58.000 -0.030 0.000 0.911 86 F CB 1.911 40.911 39.000 0.000 0.000 1.179 86 F HN -0.344 nan 8.300 nan 0.000 0.443 87 E N 1.527 121.827 120.200 0.167 0.000 2.230 87 E HA 0.107 4.458 4.350 0.002 0.000 0.192 87 E C 0.722 177.432 176.600 0.184 0.000 0.987 87 E CA 0.204 56.689 56.400 0.142 0.000 0.841 87 E CB 0.225 29.987 29.700 0.103 0.000 0.783 87 E HN 0.589 nan 8.360 nan 0.000 0.481 88 A N 0.780 123.733 122.820 0.222 0.000 2.498 88 A HA -0.082 4.239 4.320 0.002 0.000 0.239 88 A C 0.512 178.218 177.584 0.204 0.000 1.068 88 A CA 0.008 52.178 52.037 0.222 0.000 0.766 88 A CB 0.045 19.184 19.000 0.232 0.000 1.003 88 A HN 0.323 nan 8.150 nan 0.000 0.497 89 Y N 2.614 123.011 120.300 0.162 0.000 2.274 89 Y HA -0.082 4.469 4.550 0.002 0.000 0.290 89 Y C 2.147 178.137 175.900 0.149 0.000 1.145 89 Y CA 2.219 60.451 58.100 0.219 0.000 1.203 89 Y CB -0.388 38.184 38.460 0.186 0.000 0.984 89 Y HN 0.688 nan 8.280 nan 0.000 0.533 90 G N -0.522 108.325 108.800 0.080 0.000 2.499 90 G HA2 -0.299 3.662 3.960 0.002 0.000 0.221 90 G HA3 -0.299 3.662 3.960 0.002 0.000 0.221 90 G C 1.828 176.355 174.900 -0.622 0.000 1.109 90 G CA 1.050 46.115 45.100 -0.059 0.000 0.749 90 G HN 0.432 nan 8.290 nan 0.000 0.568 91 V N -0.250 119.129 119.914 -0.892 0.000 2.380 91 V HA -0.244 3.877 4.120 0.002 0.000 0.251 91 V C 2.385 177.850 176.094 -1.048 0.000 1.063 91 V CA 2.029 63.456 62.300 -1.455 0.000 1.055 91 V CB -0.461 30.742 31.823 -1.033 0.000 0.657 91 V HN 0.517 nan 8.190 nan 0.000 0.455 92 Y N 0.983 120.885 120.300 -0.663 0.000 2.109 92 Y HA 0.008 4.559 4.550 0.002 0.000 0.285 92 Y C 0.379 176.066 175.900 -0.356 0.000 1.131 92 Y CA 1.847 59.637 58.100 -0.517 0.000 1.121 92 Y CB -2.230 35.829 38.460 -0.668 0.000 0.987 92 Y HN 0.353 nan 8.280 nan 0.000 0.495 93 P HA -0.091 nan 4.420 nan 0.000 0.218 93 P C 0.524 177.761 177.300 -0.105 0.000 1.149 93 P CA 1.596 64.655 63.100 -0.068 0.000 0.817 93 P CB -0.307 31.395 31.700 0.004 0.000 0.785 97 A N 1.147 123.991 122.820 0.039 0.000 1.858 97 A HA -0.089 4.232 4.320 0.002 0.000 0.216 97 A C 2.208 179.804 177.584 0.020 0.000 1.190 97 A CA 2.261 54.326 52.037 0.048 0.000 0.617 97 A CB -0.736 18.327 19.000 0.106 0.000 0.827 97 A HN 0.177 nan 8.150 nan 0.000 0.443 98 V N -0.425 119.511 119.914 0.037 0.000 2.453 98 V HA -0.136 3.986 4.120 0.002 0.000 0.247 98 V C 2.344 178.439 176.094 0.003 0.000 1.048 98 V CA 2.203 64.490 62.300 -0.021 0.000 1.049 98 V CB -0.254 31.560 31.823 -0.015 0.000 0.672 98 V HN 0.291 nan 8.190 nan 0.000 0.457 99 V N 0.684 120.610 119.914 0.020 0.000 2.427 99 V HA -0.153 3.968 4.120 0.002 0.000 0.248 99 V C 2.849 178.952 176.094 0.014 0.000 1.051 99 V CA 1.842 64.154 62.300 0.019 0.000 1.048 99 V CB -1.121 30.714 31.823 0.021 0.000 0.666 99 V HN 0.649 nan 8.190 nan 0.000 0.456 100 A N 0.233 123.060 122.820 0.012 0.000 1.883 100 A HA -0.217 4.104 4.320 0.002 0.000 0.217 100 A C 2.164 179.743 177.584 -0.008 0.000 1.186 100 A CA 2.142 54.184 52.037 0.008 0.000 0.624 100 A CB -0.552 18.451 19.000 0.006 0.000 0.822 100 A HN 0.511 nan 8.150 nan 0.000 0.444 101 I N -0.253 120.304 120.570 -0.022 0.000 2.226 101 I HA -0.222 3.949 4.170 0.002 0.000 0.245 101 I C 2.703 178.812 176.117 -0.014 0.000 1.100 101 I CA 1.432 62.710 61.300 -0.036 0.000 1.374 101 I CB -0.312 37.655 38.000 -0.055 0.000 1.057 101 I HN 0.233 nan 8.210 nan 0.000 0.413 102 S N 0.246 115.946 115.700 0.001 0.000 2.356 102 S HA -0.183 4.288 4.470 0.002 0.000 0.223 102 S C 2.075 176.684 174.600 0.016 0.000 1.032 102 S CA 2.029 60.240 58.200 0.018 0.000 1.005 102 S CB -0.504 62.711 63.200 0.024 0.000 0.867 102 S HN 0.463 nan 8.310 nan 0.000 0.449 103 T N 2.785 117.347 114.554 0.013 0.000 2.684 103 T HA -0.084 4.268 4.350 0.002 0.000 0.267 103 T C 1.781 176.486 174.700 0.009 0.000 1.036 103 T CA 1.287 63.395 62.100 0.014 0.000 1.148 103 T CB -0.496 68.384 68.868 0.020 0.000 0.863 103 T HN 0.195 nan 8.240 nan 0.000 0.436 104 L N 0.852 122.075 121.223 0.000 0.000 2.017 104 L HA 0.079 4.420 4.340 0.002 0.000 0.208 104 L C 2.195 179.060 176.870 -0.009 0.000 1.073 104 L CA 1.538 56.371 54.840 -0.011 0.000 0.745 104 L CB -0.867 41.170 42.059 -0.037 0.000 0.894 104 L HN 0.237 nan 8.230 nan 0.000 0.432 105 L N -0.593 120.630 121.223 0.001 0.000 2.042 105 L HA -0.154 4.187 4.340 0.002 0.000 0.210 105 L C 2.465 179.340 176.870 0.010 0.000 1.076 105 L CA 1.387 56.240 54.840 0.022 0.000 0.749 105 L CB -1.201 40.893 42.059 0.058 0.000 0.893 105 L HN 0.492 nan 8.230 nan 0.000 0.432 106 G N -0.919 107.888 108.800 0.011 0.000 2.422 106 G HA2 -0.221 3.740 3.960 0.002 0.000 0.218 106 G HA3 -0.221 3.740 3.960 0.002 0.000 0.218 106 G C 1.719 176.616 174.900 -0.004 0.000 1.146 106 G CA 0.745 45.848 45.100 0.004 0.000 0.769 106 G HN 0.483 nan 8.290 nan 0.000 0.547 107 A N 0.671 123.489 122.820 -0.003 0.000 1.898 107 A HA 0.125 4.446 4.320 0.002 0.000 0.216 107 A C 2.363 179.939 177.584 -0.013 0.000 1.181 107 A CA 1.070 53.105 52.037 -0.005 0.000 0.620 107 A CB -0.316 18.685 19.000 0.001 0.000 0.819 107 A HN 0.346 nan 8.150 nan 0.000 0.442 108 I N -0.493 120.066 120.570 -0.017 0.000 2.208 108 I HA -0.329 3.842 4.170 0.002 0.000 0.245 108 I C 2.794 178.886 176.117 -0.040 0.000 1.097 108 I CA 1.896 63.180 61.300 -0.027 0.000 1.363 108 I CB -0.238 37.748 38.000 -0.024 0.000 1.051 108 I HN 0.522 nan 8.210 nan 0.000 0.413 109 Q N 0.627 120.401 119.800 -0.044 0.000 2.079 109 Q HA -0.153 4.188 4.340 0.002 0.000 0.200 109 Q C 1.962 177.939 176.000 -0.039 0.000 0.974 109 Q CA 1.705 57.475 55.803 -0.056 0.000 0.840 109 Q CB -0.187 28.521 28.738 -0.051 0.000 0.898 109 Q HN 0.538 nan 8.270 nan 0.000 0.430 110 G N -0.877 107.907 108.800 -0.026 0.000 3.141 110 G HA2 -0.032 3.929 3.960 0.002 0.000 0.218 110 G HA3 -0.032 3.929 3.960 0.002 0.000 0.218 110 G C -0.104 174.786 174.900 -0.018 0.000 1.170 110 G CA -0.091 44.997 45.100 -0.020 0.000 0.769 110 G HN 0.096 nan 8.290 nan 0.000 0.546 111 K N -0.525 119.863 120.400 -0.020 0.000 3.311 111 K HA -0.192 4.129 4.320 0.002 0.000 0.270 111 K C 0.295 176.887 176.600 -0.013 0.000 0.927 111 K CA 0.975 57.252 56.287 -0.017 0.000 0.706 111 K CB -2.378 30.112 32.500 -0.017 0.000 1.418 111 K HN 0.637 nan 8.250 nan 0.000 0.459 112 I N 0.867 121.431 120.570 -0.010 0.000 2.276 112 I HA 0.133 4.304 4.170 0.002 0.000 0.290 112 I C 1.747 177.861 176.117 -0.004 0.000 1.109 112 I CA -0.321 60.975 61.300 -0.007 0.000 1.229 112 I CB 0.840 38.837 38.000 -0.004 0.000 1.452 112 I HN 0.284 nan 8.210 nan 0.000 0.497 113 E N 2.126 122.322 120.200 -0.007 0.000 2.118 113 E HA -0.205 4.146 4.350 0.002 0.000 0.195 113 E C 1.847 178.447 176.600 -0.000 0.000 0.992 113 E CA 1.288 57.684 56.400 -0.007 0.000 0.804 113 E CB 0.185 29.877 29.700 -0.014 0.000 0.741 113 E HN 0.576 nan 8.360 nan 0.000 0.458 114 E N 0.687 120.887 120.200 -0.001 0.000 2.070 114 E HA -0.204 4.147 4.350 0.002 0.000 0.197 114 E C 1.621 178.231 176.600 0.017 0.000 1.004 114 E CA 1.603 58.005 56.400 0.003 0.000 0.805 114 E CB -0.403 29.295 29.700 -0.004 0.000 0.744 114 E HN 0.369 nan 8.360 nan 0.000 0.451 115 D N -0.370 120.039 120.400 0.016 0.000 2.178 115 D HA -0.036 4.605 4.640 0.002 0.000 0.201 115 D C 1.911 178.235 176.300 0.041 0.000 0.980 115 D CA 0.801 54.816 54.000 0.025 0.000 0.842 115 D CB -0.285 40.525 40.800 0.016 0.000 0.948 115 D HN 0.355 nan 8.370 nan 0.000 0.472 116 I N 0.053 120.644 120.570 0.035 0.000 2.202 116 I HA -0.209 3.962 4.170 0.002 0.000 0.242 116 I C 2.350 178.520 176.117 0.088 0.000 1.091 116 I CA 0.551 61.881 61.300 0.050 0.000 1.368 116 I CB -0.275 37.742 38.000 0.029 0.000 1.058 116 I HN -0.111 nan 8.210 nan 0.000 0.410 117 V N 1.334 121.288 119.914 0.066 0.000 2.332 117 V HA -0.291 3.830 4.120 0.002 0.000 0.248 117 V C 1.987 178.191 176.094 0.183 0.000 1.055 117 V CA 1.961 64.313 62.300 0.087 0.000 1.038 117 V CB -0.860 30.998 31.823 0.059 0.000 0.651 117 V HN 0.461 nan 8.190 nan 0.000 0.450 118 N N -0.009 118.774 118.700 0.137 0.000 2.573 118 N HA -0.052 4.689 4.740 0.002 0.000 0.187 118 N C 1.442 177.052 175.510 0.166 0.000 1.107 118 N CA 0.660 53.798 53.050 0.147 0.000 0.918 118 N CB -0.235 38.296 38.487 0.073 0.000 0.966 118 N HN 0.331 nan 8.380 nan 0.000 0.448 119 I N 0.122 120.794 120.570 0.168 0.000 2.454 119 I HA -0.175 3.996 4.170 0.002 0.000 0.254 119 I C 2.351 178.603 176.117 0.226 0.000 1.156 119 I CA 0.780 62.175 61.300 0.159 0.000 1.433 119 I CB -1.380 36.698 38.000 0.130 0.000 1.082 119 I HN 0.096 nan 8.210 nan 0.000 0.432 120 S N 0.940 116.855 115.700 0.359 0.000 2.359 120 S HA -0.218 4.253 4.470 0.002 0.000 0.224 120 S C 2.037 176.838 174.600 0.335 0.000 1.035 120 S CA 1.461 59.929 58.200 0.446 0.000 1.018 120 S CB -0.018 63.541 63.200 0.598 0.000 0.876 120 S HN 0.433 nan 8.310 nan 0.000 0.448 121 K N 0.529 121.132 120.400 0.339 0.000 2.097 121 K HA 0.007 4.329 4.320 0.002 0.000 0.205 121 K C 2.186 178.876 176.600 0.150 0.000 1.050 121 K CA 1.256 57.692 56.287 0.248 0.000 0.938 121 K CB -0.379 32.233 32.500 0.186 0.000 0.718 121 K HN 0.414 nan 8.250 nan 0.000 0.442 122 L N 0.589 121.889 121.223 0.129 0.000 2.017 122 L HA -0.223 4.118 4.340 0.002 0.000 0.208 122 L C 2.525 179.440 176.870 0.075 0.000 1.073 122 L CA 1.418 56.310 54.840 0.087 0.000 0.745 122 L CB -0.333 41.770 42.059 0.074 0.000 0.894 122 L HN 0.108 nan 8.230 nan 0.000 0.432 123 S N -0.737 115.014 115.700 0.084 0.000 2.356 123 S HA -0.196 4.275 4.470 0.002 0.000 0.223 123 S C 2.194 176.819 174.600 0.041 0.000 1.032 123 S CA 1.695 59.926 58.200 0.051 0.000 1.005 123 S CB -0.382 62.843 63.200 0.043 0.000 0.867 123 S HN 0.785 nan 8.310 nan 0.000 0.449 124 S N 0.529 116.268 115.700 0.065 0.000 2.406 124 S HA 0.007 4.478 4.470 0.002 0.000 0.228 124 S C 2.010 176.629 174.600 0.031 0.000 1.020 124 S CA 1.263 59.485 58.200 0.037 0.000 0.965 124 S CB -0.711 62.525 63.200 0.061 0.000 0.798 124 S HN 0.466 nan 8.310 nan 0.000 0.488 125 S N 1.816 117.550 115.700 0.056 0.000 2.383 125 S HA -0.072 4.400 4.470 0.002 0.000 0.227 125 S C 2.021 176.649 174.600 0.046 0.000 1.026 125 S CA 1.555 59.784 58.200 0.048 0.000 0.981 125 S CB -0.953 62.280 63.200 0.054 0.000 0.818 125 S HN 0.709 nan 8.310 nan 0.000 0.472 126 T N 2.315 116.899 114.554 0.050 0.000 2.720 126 T HA -0.095 4.256 4.350 0.002 0.000 0.268 126 T C 1.933 176.681 174.700 0.080 0.000 1.037 126 T CA 1.438 63.578 62.100 0.067 0.000 1.144 126 T CB -0.471 68.424 68.868 0.045 0.000 0.864 126 T HN 0.224 nan 8.240 nan 0.000 0.444 127 V N 1.617 121.548 119.914 0.028 0.000 2.307 127 V HA -0.120 4.001 4.120 0.002 0.000 0.245 127 V C 2.902 179.002 176.094 0.010 0.000 1.045 127 V CA 1.573 63.877 62.300 0.007 0.000 1.024 127 V CB -1.255 30.531 31.823 -0.062 0.000 0.651 127 V HN 0.525 nan 8.190 nan 0.000 0.449 128 A N 0.513 123.317 122.820 -0.026 0.000 1.933 128 A HA -0.228 4.093 4.320 0.002 0.000 0.218 128 A C 2.063 179.640 177.584 -0.011 0.000 1.175 128 A CA 2.074 54.083 52.037 -0.046 0.000 0.628 128 A CB -0.647 18.337 19.000 -0.027 0.000 0.814 128 A HN 0.587 nan 8.150 nan 0.000 0.444 129 N N -1.529 117.198 118.700 0.045 0.000 2.188 129 N HA -0.136 4.605 4.740 0.002 0.000 0.184 129 N C 1.534 177.088 175.510 0.073 0.000 1.018 129 N CA 1.495 54.583 53.050 0.063 0.000 0.858 129 N CB -0.618 37.930 38.487 0.102 0.000 0.989 129 N HN 0.653 nan 8.380 nan 0.000 0.426 130 Y N 1.721 122.019 120.300 -0.004 0.000 2.097 130 Y HA -0.111 4.441 4.550 0.002 0.000 0.282 130 Y C 2.172 177.945 175.900 -0.213 0.000 1.152 130 Y CA 1.471 59.496 58.100 -0.125 0.000 1.136 130 Y CB -0.443 37.994 38.460 -0.037 0.000 0.975 130 Y HN -0.040 nan 8.280 nan 0.000 0.498 131 I N 0.068 120.543 120.570 -0.159 0.000 2.226 131 I HA -0.293 3.879 4.170 0.002 0.000 0.245 131 I C 2.152 178.111 176.117 -0.263 0.000 1.100 131 I CA 1.900 63.002 61.300 -0.330 0.000 1.374 131 I CB -0.397 37.338 38.000 -0.442 0.000 1.057 131 I HN 0.279 nan 8.210 nan 0.000 0.413 132 E N 0.699 120.805 120.200 -0.157 0.000 2.208 132 E HA -0.116 4.236 4.350 0.002 0.000 0.193 132 E C 2.305 178.828 176.600 -0.128 0.000 0.988 132 E CA 0.874 57.225 56.400 -0.083 0.000 0.828 132 E CB -0.103 29.573 29.700 -0.040 0.000 0.763 132 E HN 0.486 nan 8.360 nan 0.000 0.478 133 A N 0.981 123.670 122.820 -0.217 0.000 1.892 133 A HA -0.228 4.093 4.320 0.002 0.000 0.218 133 A C 2.448 179.886 177.584 -0.244 0.000 1.188 133 A CA 1.727 53.603 52.037 -0.268 0.000 0.631 133 A CB -0.801 17.846 19.000 -0.588 0.000 0.822 133 A HN 0.316 nan 8.150 nan 0.000 0.447 134 I N -1.356 119.040 120.570 -0.289 0.000 2.339 134 I HA -0.055 4.116 4.170 0.002 0.000 0.245 134 I C 2.457 178.519 176.117 -0.093 0.000 1.096 134 I CA 2.094 63.270 61.300 -0.207 0.000 1.408 134 I CB -0.992 36.848 38.000 -0.267 0.000 1.092 134 I HN 0.445 nan 8.210 nan 0.000 0.423 135 S N -0.322 115.351 115.700 -0.045 0.000 2.365 135 S HA -0.262 4.209 4.470 0.002 0.000 0.225 135 S C 1.231 175.821 174.600 -0.016 0.000 1.039 135 S CA 1.651 59.886 58.200 0.058 0.000 1.033 135 S CB -0.624 62.697 63.200 0.201 0.000 0.887 135 S HN 0.841 nan 8.310 nan 0.000 0.447 136 D N 0.425 120.793 120.400 -0.055 0.000 2.689 136 D HA -0.127 4.514 4.640 0.002 0.000 0.237 136 D C -0.343 175.897 176.300 -0.100 0.000 1.148 136 D CA 0.730 54.689 54.000 -0.069 0.000 0.656 136 D CB -1.507 39.263 40.800 -0.051 0.000 1.050 136 D HN 0.317 nan 8.370 nan 0.000 0.426 137 V N -2.545 117.271 119.914 -0.163 0.000 2.834 137 V HA 0.597 4.718 4.120 0.002 0.000 0.313 137 V C 1.161 177.148 176.094 -0.178 0.000 1.060 137 V CA -0.477 61.680 62.300 -0.238 0.000 0.989 137 V CB 1.921 33.431 31.823 -0.520 0.000 1.041 137 V HN -0.144 nan 8.190 nan 0.000 0.459 138 D N 1.171 121.477 120.400 -0.156 0.000 2.339 138 D HA 0.263 4.904 4.640 0.002 0.000 0.217 138 D C 0.672 176.911 176.300 -0.102 0.000 1.050 138 D CA 0.345 54.281 54.000 -0.106 0.000 0.856 138 D CB -0.069 40.684 40.800 -0.079 0.000 0.922 138 D HN 0.533 nan 8.370 nan 0.000 0.518 139 L N 0.774 121.911 121.223 -0.144 0.000 2.467 139 L HA 0.194 4.535 4.340 0.002 0.000 0.270 139 L C 0.592 177.428 176.870 -0.056 0.000 1.205 139 L CA -0.269 54.508 54.840 -0.105 0.000 0.828 139 L CB 0.653 42.625 42.059 -0.146 0.000 1.101 139 L HN -0.144 nan 8.230 nan 0.000 0.479 140 V N -2.523 117.377 119.914 -0.024 0.000 3.160 140 V HA 0.671 4.792 4.120 0.002 0.000 0.310 140 V C -0.469 175.635 176.094 0.017 0.000 1.181 140 V CA -0.806 61.492 62.300 -0.003 0.000 1.047 140 V CB 1.774 33.592 31.823 -0.008 0.000 1.068 140 V HN 0.882 nan 8.190 nan 0.000 0.441 141 D N 0.460 120.875 120.400 0.026 0.000 3.528 141 D HA -0.300 4.341 4.640 0.002 0.000 0.163 141 D C 1.531 177.860 176.300 0.048 0.000 1.069 141 D CA 2.340 56.359 54.000 0.032 0.000 1.082 141 D CB -1.196 39.616 40.800 0.020 0.000 0.538 141 D HN 1.268 nan 8.370 nan 0.000 0.579 142 E N 0.321 120.546 120.200 0.041 0.000 2.106 142 E HA 0.214 4.565 4.350 0.002 0.000 0.192 142 E C 2.151 178.792 176.600 0.069 0.000 0.984 142 E CA 2.966 59.394 56.400 0.048 0.000 0.806 142 E CB -0.733 28.984 29.700 0.029 0.000 0.750 142 E HN 0.657 nan 8.360 nan 0.000 0.458 143 A N 0.291 123.147 122.820 0.060 0.000 1.902 143 A HA 0.086 4.408 4.320 0.002 0.000 0.217 143 A C 2.441 180.099 177.584 0.122 0.000 1.181 143 A CA 1.696 53.777 52.037 0.075 0.000 0.623 143 A CB -0.464 18.559 19.000 0.038 0.000 0.818 143 A HN 0.569 nan 8.150 nan 0.000 0.443 144 L N 0.194 121.476 121.223 0.099 0.000 2.046 144 L HA -0.177 4.165 4.340 0.002 0.000 0.208 144 L C 1.717 178.729 176.870 0.236 0.000 1.077 144 L CA 2.472 57.397 54.840 0.141 0.000 0.747 144 L CB -0.653 41.451 42.059 0.075 0.000 0.896 144 L HN 0.367 nan 8.230 nan 0.000 0.432 145 D N -0.236 120.282 120.400 0.197 0.000 2.097 145 D HA -0.190 4.451 4.640 0.002 0.000 0.195 145 D C 1.738 178.242 176.300 0.340 0.000 0.989 145 D CA 1.594 55.754 54.000 0.266 0.000 0.827 145 D CB -0.234 40.675 40.800 0.182 0.000 0.966 145 D HN 0.421 nan 8.370 nan 0.000 0.456 146 D N 0.084 120.623 120.400 0.231 0.000 2.123 146 D HA -0.150 4.491 4.640 0.002 0.000 0.196 146 D C 1.865 178.330 176.300 0.275 0.000 0.992 146 D CA 0.403 54.533 54.000 0.217 0.000 0.833 146 D CB -0.558 40.329 40.800 0.144 0.000 0.954 146 D HN 0.204 nan 8.370 nan 0.000 0.455 147 F N 1.505 121.543 119.950 0.147 0.000 2.102 147 F HA -0.214 4.315 4.527 0.002 0.000 0.298 147 F C 2.173 178.108 175.800 0.226 0.000 1.105 147 F CA 1.034 59.128 58.000 0.157 0.000 1.239 147 F CB -0.256 38.808 39.000 0.108 0.000 0.991 147 F HN -0.214 nan 8.300 nan 0.000 0.474 148 V N -0.176 119.858 119.914 0.199 0.000 2.343 148 V HA -0.314 3.807 4.120 0.002 0.000 0.247 148 V C 2.149 178.208 176.094 -0.058 0.000 1.051 148 V CA 1.991 64.264 62.300 -0.044 0.000 1.036 148 V CB -0.982 30.833 31.823 -0.014 0.000 0.654 148 V HN 0.291 nan 8.190 nan 0.000 0.451 149 F N 0.443 120.412 119.950 0.032 0.000 2.699 149 F HA 0.137 4.665 4.527 0.002 0.000 0.298 149 F C 2.177 177.980 175.800 0.006 0.000 1.154 149 F CA 0.729 58.741 58.000 0.021 0.000 1.457 149 F CB -0.515 38.493 39.000 0.014 0.000 1.106 149 F HN 0.085 nan 8.300 nan 0.000 0.585 150 A N -1.460 121.422 122.820 0.104 0.000 2.239 150 A HA -0.055 4.266 4.320 0.002 0.000 0.209 150 A C 0.017 177.492 177.584 -0.181 0.000 1.171 150 A CA 0.411 52.417 52.037 -0.052 0.000 0.768 150 A CB -1.017 17.888 19.000 -0.158 0.000 0.790 150 A HN 0.286 nan 8.150 nan 0.000 0.478 151 H N -1.135 117.826 119.070 -0.182 0.000 2.488 151 H HA 0.370 4.927 4.556 0.002 0.000 0.322 151 H C 0.902 176.162 175.328 -0.113 0.000 1.078 151 H CA -0.212 55.736 56.048 -0.167 0.000 1.260 151 H CB 1.438 31.077 29.762 -0.205 0.000 1.425 151 H HN 0.295 nan 8.280 nan 0.000 0.471 152 E N 2.441 122.642 120.200 0.000 0.000 2.118 152 E HA -0.118 4.233 4.350 0.002 0.000 0.195 152 E C 0.758 177.353 176.600 -0.008 0.000 0.992 152 E CA 0.628 57.025 56.400 -0.005 0.000 0.804 152 E CB 0.082 29.775 29.700 -0.012 0.000 0.741 152 E HN 0.378 nan 8.360 nan 0.000 0.458 156 E N 0.743 120.937 120.200 -0.010 0.000 2.072 156 E HA -0.193 4.159 4.350 0.002 0.000 0.191 156 E C 1.410 177.997 176.600 -0.021 0.000 0.985 156 E CA 1.396 57.789 56.400 -0.012 0.000 0.801 156 E CB 0.023 29.711 29.700 -0.020 0.000 0.750 156 E HN 0.181 nan 8.360 nan 0.000 0.452 157 E N 1.709 121.881 120.200 -0.047 0.000 2.049 157 E HA -0.251 4.100 4.350 0.002 0.000 0.198 157 E C 1.922 178.500 176.600 -0.037 0.000 1.007 157 E CA 1.691 58.060 56.400 -0.052 0.000 0.809 157 E CB -0.066 29.583 29.700 -0.085 0.000 0.749 157 E HN 0.050 nan 8.360 nan 0.000 0.450 158 K N 0.087 120.480 120.400 -0.012 0.000 2.032 158 K HA -0.236 4.085 4.320 0.002 0.000 0.209 158 K C 2.110 178.707 176.600 -0.005 0.000 1.048 158 K CA 1.884 58.173 56.287 0.004 0.000 0.927 158 K CB -0.140 32.464 32.500 0.173 0.000 0.712 158 K HN 0.209 nan 8.250 nan 0.000 0.441 159 E N 0.672 120.886 120.200 0.023 0.000 2.072 159 E HA -0.179 4.172 4.350 0.002 0.000 0.191 159 E C 2.000 178.619 176.600 0.032 0.000 0.985 159 E CA 0.846 57.263 56.400 0.029 0.000 0.801 159 E CB -0.090 29.627 29.700 0.028 0.000 0.750 159 E HN 0.251 nan 8.360 nan 0.000 0.452 160 L N 1.413 122.646 121.223 0.017 0.000 2.017 160 L HA -0.216 4.126 4.340 0.002 0.000 0.208 160 L C 2.056 178.951 176.870 0.041 0.000 1.073 160 L CA 1.847 56.696 54.840 0.015 0.000 0.745 160 L CB -0.694 41.358 42.059 -0.011 0.000 0.894 160 L HN 0.223 nan 8.230 nan 0.000 0.432 161 Q N -0.451 119.378 119.800 0.048 0.000 2.124 161 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 161 Q C 1.960 178.187 176.000 0.378 0.000 0.977 161 Q CA 1.506 57.419 55.803 0.182 0.000 0.850 161 Q CB -0.098 28.729 28.738 0.148 0.000 0.901 161 Q HN 0.643 nan 8.270 nan 0.000 0.429 162 N N 0.101 118.937 118.700 0.226 0.000 2.106 162 N HA -0.124 4.617 4.740 0.002 0.000 0.188 162 N C 1.910 177.541 175.510 0.202 0.000 1.029 162 N CA 1.171 54.382 53.050 0.268 0.000 0.848 162 N CB -0.154 38.419 38.487 0.144 0.000 1.007 162 N HN 0.085 nan 8.380 nan 0.000 0.423 163 S N 1.142 116.922 115.700 0.134 0.000 2.368 163 S HA -0.101 4.371 4.470 0.002 0.000 0.225 163 S C 1.984 176.651 174.600 0.113 0.000 1.030 163 S CA 0.686 58.944 58.200 0.098 0.000 0.999 163 S CB -0.283 62.955 63.200 0.063 0.000 0.844 163 S HN 0.211 nan 8.310 nan 0.000 0.459 164 L N 1.280 122.582 121.223 0.132 0.000 2.046 164 L HA 0.056 4.397 4.340 0.002 0.000 0.208 164 L C 2.162 179.181 176.870 0.249 0.000 1.077 164 L CA 1.684 56.606 54.840 0.137 0.000 0.747 164 L CB -0.870 41.203 42.059 0.023 0.000 0.896 164 L HN 0.454 nan 8.230 nan 0.000 0.432 165 L N -0.379 121.054 121.223 0.350 0.000 2.056 165 L HA -0.179 4.162 4.340 0.002 0.000 0.207 165 L C 2.359 179.291 176.870 0.103 0.000 1.078 165 L CA 1.755 56.736 54.840 0.235 0.000 0.749 165 L CB -0.758 41.359 42.059 0.098 0.000 0.901 165 L HN 0.394 nan 8.230 nan 0.000 0.433 166 E N -0.395 119.867 120.200 0.102 0.000 2.085 166 E HA -0.243 4.108 4.350 0.002 0.000 0.194 166 E C 2.253 178.886 176.600 0.055 0.000 0.994 166 E CA 1.770 58.207 56.400 0.062 0.000 0.801 166 E CB -0.244 29.494 29.700 0.063 0.000 0.743 166 E HN 0.560 nan 8.360 nan 0.000 0.453 167 I N 0.782 121.394 120.570 0.070 0.000 2.226 167 I HA -0.272 3.899 4.170 0.002 0.000 0.245 167 I C 2.263 178.415 176.117 0.058 0.000 1.100 167 I CA 1.068 62.404 61.300 0.059 0.000 1.374 167 I CB -0.135 37.902 38.000 0.063 0.000 1.057 167 I HN 0.104 nan 8.210 nan 0.000 0.413 168 I N 0.706 121.322 120.570 0.077 0.000 2.252 168 I HA -0.263 3.908 4.170 0.002 0.000 0.245 168 I C 2.604 178.742 176.117 0.033 0.000 1.102 168 I CA 1.503 62.844 61.300 0.068 0.000 1.385 168 I CB -0.484 37.580 38.000 0.106 0.000 1.064 168 I HN 0.355 nan 8.210 nan 0.000 0.414 169 E N 2.072 122.283 120.200 0.018 0.000 2.274 169 E HA -0.240 4.111 4.350 0.002 0.000 0.194 169 E C 1.623 178.223 176.600 -0.000 0.000 0.996 169 E CA 1.042 57.437 56.400 -0.008 0.000 0.840 169 E CB -0.316 29.362 29.700 -0.037 0.000 0.772 169 E HN 0.710 nan 8.360 nan 0.000 0.491 170 E N 0.778 120.985 120.200 0.012 0.000 2.511 170 E HA -0.004 4.347 4.350 0.002 0.000 0.196 170 E C -0.155 176.453 176.600 0.013 0.000 1.066 170 E CA -0.030 56.377 56.400 0.012 0.000 0.871 170 E CB -0.061 29.649 29.700 0.017 0.000 0.863 170 E HN 0.073 nan 8.360 nan 0.000 0.520 171 N N 2.107 120.816 118.700 0.016 0.000 2.479 171 N HA 0.135 4.876 4.740 0.002 0.000 0.261 171 N C -2.004 173.514 175.510 0.013 0.000 0.979 171 N CA -1.612 51.449 53.050 0.018 0.000 0.930 171 N CB 1.869 40.372 38.487 0.026 0.000 1.172 171 N HN -0.006 nan 8.380 nan 0.000 0.499 172 P HA -0.096 nan 4.420 nan 0.000 0.218 172 P C -0.059 177.245 177.300 0.007 0.000 1.148 172 P CA 1.400 64.503 63.100 0.005 0.000 0.822 172 P CB 0.900 32.603 31.700 0.005 0.000 0.784 173 K N -0.324 120.085 120.400 0.014 0.000 2.395 173 K HA 0.448 4.769 4.320 0.002 0.000 0.247 173 K C 0.228 176.843 176.600 0.026 0.000 0.973 173 K CA -1.201 55.097 56.287 0.018 0.000 0.828 173 K CB 2.200 34.712 32.500 0.019 0.000 1.272 173 K HN -0.061 nan 8.250 nan 0.000 0.439 174 I N -0.686 119.902 120.570 0.029 0.000 2.575 174 I HA 0.273 4.444 4.170 0.002 0.000 0.285 174 I C 0.087 176.232 176.117 0.048 0.000 1.085 174 I CA 0.002 61.325 61.300 0.039 0.000 1.403 174 I CB 1.061 39.083 38.000 0.035 0.000 1.409 174 I HN 0.564 nan 8.210 nan 0.000 0.557 175 T N 2.038 116.627 114.554 0.059 0.000 2.924 175 T HA 0.661 5.012 4.350 0.002 0.000 0.291 175 T C 0.845 175.611 174.700 0.109 0.000 1.045 175 T CA -0.332 61.811 62.100 0.073 0.000 1.015 175 T CB 1.794 70.697 68.868 0.059 0.000 1.103 175 T HN 0.810 nan 8.240 nan 0.000 0.496 176 A N 0.924 123.831 122.820 0.145 0.000 1.940 176 A HA -0.056 4.265 4.320 0.002 0.000 0.219 176 A C 1.968 179.688 177.584 0.227 0.000 1.176 176 A CA 1.900 54.091 52.037 0.255 0.000 0.631 176 A CB -1.045 18.076 19.000 0.201 0.000 0.814 176 A HN 0.939 nan 8.150 nan 0.000 0.446 177 E N -0.477 119.798 120.200 0.125 0.000 2.106 177 E HA -0.124 4.227 4.350 0.002 0.000 0.192 177 E C 1.840 178.489 176.600 0.082 0.000 0.984 177 E CA 1.045 57.498 56.400 0.087 0.000 0.806 177 E CB -0.349 29.382 29.700 0.052 0.000 0.750 177 E HN 0.509 nan 8.360 nan 0.000 0.458 178 L N 0.324 121.594 121.223 0.080 0.000 2.005 178 L HA -0.115 4.226 4.340 0.002 0.000 0.207 178 L C 2.072 178.985 176.870 0.073 0.000 1.072 178 L CA 1.410 56.290 54.840 0.067 0.000 0.744 178 L CB -0.497 41.600 42.059 0.063 0.000 0.895 178 L HN 0.020 nan 8.230 nan 0.000 0.433 179 V N 0.437 120.399 119.914 0.081 0.000 2.255 179 V HA -0.348 3.773 4.120 0.002 0.000 0.247 179 V C 2.658 178.746 176.094 -0.011 0.000 1.051 179 V CA 2.276 64.604 62.300 0.047 0.000 1.018 179 V CB -0.901 30.839 31.823 -0.137 0.000 0.641 179 V HN 0.614 nan 8.190 nan 0.000 0.445 180 K N 0.535 121.014 120.400 0.132 0.000 2.063 180 K HA -0.173 4.148 4.320 0.002 0.000 0.208 180 K C 2.116 178.689 176.600 -0.046 0.000 1.048 180 K CA 1.994 58.345 56.287 0.107 0.000 0.928 180 K CB -0.686 31.912 32.500 0.162 0.000 0.713 180 K HN 0.462 nan 8.250 nan 0.000 0.442 181 G N 1.218 110.011 108.800 -0.010 0.000 2.408 181 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 181 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 181 G C 1.519 176.389 174.900 -0.049 0.000 1.150 181 G CA 0.628 45.712 45.100 -0.026 0.000 0.776 181 G HN 0.221 nan 8.290 nan 0.000 0.542 182 L N -0.237 120.967 121.223 -0.032 0.000 2.056 182 L HA -0.009 4.332 4.340 0.002 0.000 0.207 182 L C 2.935 179.737 176.870 -0.113 0.000 1.078 182 L CA 1.162 55.998 54.840 -0.006 0.000 0.749 182 L CB -0.376 41.745 42.059 0.104 0.000 0.901 182 L HN 0.181 nan 8.230 nan 0.000 0.433 183 R N 0.912 121.170 120.500 -0.403 0.000 2.073 183 R HA -0.240 4.101 4.340 0.002 0.000 0.234 183 R C 2.361 178.423 176.300 -0.398 0.000 1.134 183 R CA 2.005 57.617 56.100 -0.814 0.000 0.952 183 R CB -0.130 29.238 30.300 -1.553 0.000 0.850 183 R HN 0.209 nan 8.270 nan 0.000 0.433 184 K N 0.172 120.407 120.400 -0.275 0.000 2.026 184 K HA -0.167 4.154 4.320 0.002 0.000 0.208 184 K C 1.514 178.052 176.600 -0.104 0.000 1.048 184 K CA 2.090 58.280 56.287 -0.161 0.000 0.929 184 K CB -0.086 32.346 32.500 -0.113 0.000 0.713 184 K HN 0.161 nan 8.250 nan 0.000 0.439 185 D N 0.875 121.226 120.400 -0.081 0.000 2.104 185 D HA -0.182 4.459 4.640 0.002 0.000 0.194 185 D C 1.927 178.206 176.300 -0.036 0.000 0.994 185 D CA 1.113 55.087 54.000 -0.044 0.000 0.830 185 D CB -0.116 40.669 40.800 -0.024 0.000 0.959 185 D HN 0.213 nan 8.370 nan 0.000 0.452 186 I N 0.764 121.313 120.570 -0.034 0.000 2.202 186 I HA -0.168 4.003 4.170 0.002 0.000 0.242 186 I C 2.566 178.676 176.117 -0.012 0.000 1.091 186 I CA 0.755 62.053 61.300 -0.003 0.000 1.368 186 I CB -0.876 37.154 38.000 0.052 0.000 1.058 186 I HN 0.041 nan 8.210 nan 0.000 0.410 187 I N 0.500 121.045 120.570 -0.042 0.000 2.315 187 I HA -0.240 3.931 4.170 0.002 0.000 0.248 187 I C 2.399 178.496 176.117 -0.032 0.000 1.117 187 I CA 1.127 62.404 61.300 -0.038 0.000 1.404 187 I CB -0.204 37.750 38.000 -0.077 0.000 1.071 187 I HN 0.266 nan 8.210 nan 0.000 0.419 188 E N 0.121 120.297 120.200 -0.040 0.000 2.107 188 E HA -0.142 4.209 4.350 0.002 0.000 0.191 188 E C 2.102 178.690 176.600 -0.019 0.000 0.982 188 E CA 1.587 57.969 56.400 -0.030 0.000 0.809 188 E CB -0.002 29.679 29.700 -0.033 0.000 0.756 188 E HN 0.440 nan 8.360 nan 0.000 0.459 189 T N -0.237 114.307 114.554 -0.017 0.000 2.708 189 T HA -0.116 4.235 4.350 0.002 0.000 0.266 189 T C 1.484 176.179 174.700 -0.008 0.000 1.037 189 T CA 1.206 63.299 62.100 -0.011 0.000 1.146 189 T CB -0.616 68.247 68.868 -0.010 0.000 0.865 189 T HN 0.457 nan 8.240 nan 0.000 0.435 190 G N 1.234 110.032 108.800 -0.005 0.000 2.341 190 G HA2 -0.198 3.764 3.960 0.002 0.000 0.292 190 G HA3 -0.198 3.764 3.960 0.002 0.000 0.292 190 G C -0.007 174.894 174.900 0.000 0.000 1.021 190 G CA 0.261 45.362 45.100 0.001 0.000 0.905 190 G HN 0.604 nan 8.290 nan 0.000 0.508 191 V N 0.602 120.513 119.914 -0.004 0.000 2.540 191 V HA 0.711 4.832 4.120 0.002 0.000 0.302 191 V C 0.867 176.951 176.094 -0.016 0.000 1.035 191 V CA -0.250 62.043 62.300 -0.012 0.000 0.873 191 V CB 1.697 33.511 31.823 -0.016 0.000 0.992 191 V HN 0.878 nan 8.190 nan 0.000 0.428 192 S N 3.394 119.080 115.700 -0.024 0.000 2.641 192 S HA 0.125 4.596 4.470 0.002 0.000 0.261 192 S C 1.198 175.768 174.600 -0.051 0.000 1.257 192 S CA 0.104 58.286 58.200 -0.029 0.000 0.983 192 S CB 0.454 63.636 63.200 -0.030 0.000 0.990 192 S HN 0.845 nan 8.310 nan 0.000 0.572 193 N N 0.710 119.378 118.700 -0.053 0.000 2.453 193 N HA -0.110 4.631 4.740 0.002 0.000 0.183 193 N C 1.190 176.637 175.510 -0.105 0.000 1.041 193 N CA 1.387 54.398 53.050 -0.065 0.000 0.900 193 N CB -0.949 37.509 38.487 -0.048 0.000 0.961 193 N HN 0.876 nan 8.380 nan 0.000 0.443 194 I N -5.815 114.663 120.570 -0.154 0.000 3.936 194 I HA 0.582 4.753 4.170 0.002 0.000 0.330 194 I C 0.829 176.771 176.117 -0.290 0.000 1.509 194 I CA -0.321 60.796 61.300 -0.304 0.000 1.126 194 I CB 0.307 37.998 38.000 -0.515 0.000 1.115 194 I HN 0.010 nan 8.210 nan 0.000 0.424 195 G N 1.805 110.515 108.800 -0.151 0.000 2.141 195 G HA2 -0.177 3.784 3.960 0.002 0.000 0.242 195 G HA3 -0.177 3.784 3.960 0.002 0.000 0.242 195 G C -0.000 174.858 174.900 -0.070 0.000 0.982 195 G CA -0.140 44.902 45.100 -0.096 0.000 0.662 195 G HN 0.332 nan 8.290 nan 0.000 0.527 196 I N 1.303 121.831 120.570 -0.071 0.000 2.441 196 I HA 0.567 4.739 4.170 0.002 0.000 0.287 196 I C 0.594 176.704 176.117 -0.012 0.000 1.049 196 I CA -0.177 61.104 61.300 -0.033 0.000 1.381 196 I CB 1.266 39.252 38.000 -0.024 0.000 1.409 196 I HN 0.155 nan 8.210 nan 0.000 0.523 197 S N 4.841 120.541 115.700 -0.001 0.000 2.532 197 S HA 0.515 4.986 4.470 0.002 0.000 0.299 197 S C 0.483 175.091 174.600 0.013 0.000 1.105 197 S CA -0.665 57.538 58.200 0.006 0.000 1.018 197 S CB 1.519 64.720 63.200 0.002 0.000 1.021 197 S HN 0.424 nan 8.310 nan 0.000 0.483 198 V N 1.965 121.890 119.914 0.018 0.000 3.661 198 V HA 0.838 4.959 4.120 0.002 0.000 0.271 198 V C 0.496 176.599 176.094 0.015 0.000 1.315 198 V CA 0.717 63.029 62.300 0.020 0.000 1.072 198 V CB -0.605 31.236 31.823 0.030 0.000 0.830 198 V HN 1.104 nan 8.190 nan 0.000 0.443 199 A N 0.000 122.827 122.820 0.012 0.000 2.254 199 A HA 0.000 4.321 4.320 0.002 0.000 0.244 199 A CA 0.000 nan 52.037 nan 0.000 0.836 199 A CB 0.000 19.001 19.000 0.002 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486