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 3ggy_1_A DATA FIRST_RESID 6 DATA SEQUENCE IPFTIKLKTC LKMCIQRLRY AQEKQQAIAK QSRRQVAQLL LTNKEQKAHY DATA SEQUENCE RVETLIHDDI HIELLEILEL YCELLLARVQ VINDISTEEQ LVKEHMDDGI DATA SEQUENCE NEAIRSLIYA ILFVDEVKEL SQLKDLMAWK INVEFVNGVI ADHIDVPEKI DATA SEQUENCE IKKCSPSVPK EELVDLYLKE IAKTYDVPYS KLENSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.085 176.117 -0.054 0.000 1.063 6 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 6 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 7 P HA 0.029 nan 4.420 nan 0.000 0.268 7 P C 0.386 177.700 177.300 0.025 0.000 1.208 7 P CA 0.263 63.376 63.100 0.022 0.000 0.777 7 P CB 0.466 32.188 31.700 0.038 0.000 0.875 8 F N 2.232 122.152 119.950 -0.051 0.000 2.065 8 F HA -0.262 4.276 4.527 0.018 0.000 0.298 8 F C 2.026 177.834 175.800 0.014 0.000 1.112 8 F CA 2.323 60.306 58.000 -0.029 0.000 1.212 8 F CB -1.128 37.954 39.000 0.137 0.000 0.975 8 F HN 0.223 nan 8.300 nan 0.000 0.476 9 T N 1.515 116.065 114.554 -0.005 0.000 2.759 9 T HA -0.200 4.161 4.350 0.018 0.000 0.269 9 T C 2.113 176.717 174.700 -0.160 0.000 1.042 9 T CA 1.983 64.018 62.100 -0.108 0.000 1.140 9 T CB -0.465 68.434 68.868 0.052 0.000 0.864 9 T HN 0.328 nan 8.240 nan 0.000 0.455 10 I N 0.370 120.875 120.570 -0.108 0.000 2.286 10 I HA -0.098 4.083 4.170 0.018 0.000 0.245 10 I C 2.495 178.531 176.117 -0.135 0.000 1.104 10 I CA 1.120 62.364 61.300 -0.095 0.000 1.397 10 I CB -0.251 37.715 38.000 -0.056 0.000 1.072 10 I HN 0.168 nan 8.210 nan 0.000 0.417 11 K N 0.451 120.745 120.400 -0.177 0.000 2.097 11 K HA -0.182 4.149 4.320 0.018 0.000 0.206 11 K C 2.087 178.551 176.600 -0.226 0.000 1.049 11 K CA 1.171 57.349 56.287 -0.181 0.000 0.933 11 K CB -0.237 32.154 32.500 -0.182 0.000 0.717 11 K HN 0.146 nan 8.250 nan 0.000 0.442 12 L N 1.993 122.990 121.223 -0.378 0.000 2.056 12 L HA -0.134 4.217 4.340 0.018 0.000 0.207 12 L C 2.279 179.037 176.870 -0.187 0.000 1.078 12 L CA 1.781 56.407 54.840 -0.357 0.000 0.749 12 L CB -0.374 41.325 42.059 -0.599 0.000 0.901 12 L HN 0.003 nan 8.230 nan 0.000 0.433 13 K N -1.303 119.001 120.400 -0.161 0.000 2.032 13 K HA -0.179 4.152 4.320 0.018 0.000 0.209 13 K C 1.869 178.428 176.600 -0.069 0.000 1.048 13 K CA 2.029 58.261 56.287 -0.090 0.000 0.927 13 K CB -0.254 32.203 32.500 -0.071 0.000 0.712 13 K HN 0.393 nan 8.250 nan 0.000 0.441 14 T N 0.630 115.138 114.554 -0.077 0.000 2.720 14 T HA -0.215 4.146 4.350 0.018 0.000 0.268 14 T C 1.995 176.666 174.700 -0.048 0.000 1.037 14 T CA 1.395 63.461 62.100 -0.057 0.000 1.144 14 T CB -0.597 68.235 68.868 -0.060 0.000 0.864 14 T HN 0.467 nan 8.240 nan 0.000 0.444 15 C N 1.081 120.345 119.300 -0.060 0.000 2.436 15 C HA 0.028 4.499 4.460 0.018 0.000 0.277 15 C C 2.637 177.615 174.990 -0.021 0.000 1.241 15 C CA 0.484 59.478 59.018 -0.040 0.000 1.721 15 C CB -1.504 26.207 27.740 -0.049 0.000 2.043 15 C HN 0.555 nan 8.230 nan 0.000 0.472 16 L N 0.587 121.795 121.223 -0.026 0.000 2.046 16 L HA -0.157 4.193 4.340 0.018 0.000 0.208 16 L C 2.830 179.701 176.870 0.002 0.000 1.077 16 L CA 1.817 56.654 54.840 -0.004 0.000 0.747 16 L CB -0.650 41.406 42.059 -0.006 0.000 0.896 16 L HN 0.401 nan 8.230 nan 0.000 0.432 17 K N -0.660 119.734 120.400 -0.010 0.000 2.057 17 K HA -0.214 4.117 4.320 0.018 0.000 0.207 17 K C 2.086 178.685 176.600 -0.002 0.000 1.049 17 K CA 1.553 57.837 56.287 -0.006 0.000 0.931 17 K CB -0.156 32.335 32.500 -0.014 0.000 0.714 17 K HN 0.117 nan 8.250 nan 0.000 0.440 18 M N 0.657 120.253 119.600 -0.006 0.000 2.132 18 M HA -0.121 4.369 4.480 0.018 0.000 0.263 18 M C 1.965 178.273 176.300 0.013 0.000 1.065 18 M CA 1.573 56.871 55.300 -0.003 0.000 1.122 18 M CB -0.221 32.374 32.600 -0.009 0.000 1.365 18 M HN 0.119 nan 8.290 nan 0.000 0.411 19 C N -0.126 119.186 119.300 0.019 0.000 2.429 19 C HA -0.114 4.357 4.460 0.018 0.000 0.277 19 C C 2.625 177.639 174.990 0.041 0.000 1.262 19 C CA 0.936 59.974 59.018 0.035 0.000 1.733 19 C CB -1.177 26.588 27.740 0.040 0.000 2.010 19 C HN 0.624 nan 8.230 nan 0.000 0.483 20 I N 0.309 120.899 120.570 0.033 0.000 2.226 20 I HA -0.236 3.945 4.170 0.018 0.000 0.245 20 I C 2.694 178.835 176.117 0.039 0.000 1.100 20 I CA 1.342 62.663 61.300 0.035 0.000 1.374 20 I CB -0.573 37.443 38.000 0.026 0.000 1.057 20 I HN 0.380 nan 8.210 nan 0.000 0.413 21 Q N 0.477 120.296 119.800 0.031 0.000 2.079 21 Q HA -0.137 4.214 4.340 0.018 0.000 0.200 21 Q C 2.367 178.407 176.000 0.068 0.000 0.974 21 Q CA 1.275 57.098 55.803 0.034 0.000 0.840 21 Q CB -0.356 28.382 28.738 0.001 0.000 0.898 21 Q HN 0.426 nan 8.270 nan 0.000 0.430 22 R N 0.473 121.011 120.500 0.064 0.000 2.075 22 R HA 0.005 4.356 4.340 0.018 0.000 0.232 22 R C 2.483 178.860 176.300 0.128 0.000 1.126 22 R CA 0.672 56.835 56.100 0.105 0.000 0.963 22 R CB -0.898 29.448 30.300 0.076 0.000 0.858 22 R HN 0.283 nan 8.270 nan 0.000 0.435 23 L N 0.309 121.584 121.223 0.087 0.000 2.046 23 L HA -0.148 4.203 4.340 0.018 0.000 0.208 23 L C 2.716 179.627 176.870 0.069 0.000 1.077 23 L CA 1.426 56.307 54.840 0.068 0.000 0.747 23 L CB -0.337 41.749 42.059 0.047 0.000 0.896 23 L HN 0.134 nan 8.230 nan 0.000 0.432 24 R N -1.357 119.191 120.500 0.080 0.000 2.081 24 R HA -0.218 4.133 4.340 0.018 0.000 0.235 24 R C 2.311 178.680 176.300 0.117 0.000 1.131 24 R CA 1.685 57.832 56.100 0.079 0.000 0.960 24 R CB -0.506 29.840 30.300 0.076 0.000 0.856 24 R HN 0.244 nan 8.270 nan 0.000 0.436 25 Y N 1.085 121.393 120.300 0.015 0.000 2.242 25 Y HA -0.147 4.415 4.550 0.019 0.000 0.291 25 Y C 2.234 178.149 175.900 0.025 0.000 1.137 25 Y CA 1.060 59.171 58.100 0.018 0.000 1.181 25 Y CB -0.372 38.099 38.460 0.017 0.000 0.989 25 Y HN 0.051 nan 8.280 nan 0.000 0.527 26 A N -0.127 122.723 122.820 0.050 0.000 1.933 26 A HA -0.224 4.107 4.320 0.018 0.000 0.218 26 A C 2.116 179.677 177.584 -0.039 0.000 1.175 26 A CA 1.793 53.823 52.037 -0.012 0.000 0.628 26 A CB -0.651 18.389 19.000 0.068 0.000 0.814 26 A HN 0.629 nan 8.150 nan 0.000 0.444 27 Q N -0.759 119.032 119.800 -0.016 0.000 2.020 27 Q HA -0.223 4.128 4.340 0.018 0.000 0.202 27 Q C 2.181 178.154 176.000 -0.044 0.000 0.982 27 Q CA 1.662 57.453 55.803 -0.019 0.000 0.838 27 Q CB -0.234 28.498 28.738 -0.010 0.000 0.899 27 Q HN 0.869 nan 8.270 nan 0.000 0.423 28 E N 1.324 121.483 120.200 -0.068 0.000 2.049 28 E HA -0.291 4.070 4.350 0.018 0.000 0.198 28 E C 2.018 178.541 176.600 -0.129 0.000 1.007 28 E CA 1.529 57.877 56.400 -0.087 0.000 0.809 28 E CB -0.028 29.618 29.700 -0.090 0.000 0.749 28 E HN 0.151 nan 8.360 nan 0.000 0.450 29 K N 0.027 120.286 120.400 -0.236 0.000 2.026 29 K HA -0.225 4.106 4.320 0.018 0.000 0.208 29 K C 2.336 178.879 176.600 -0.095 0.000 1.048 29 K CA 1.931 58.089 56.287 -0.216 0.000 0.929 29 K CB -0.051 32.255 32.500 -0.323 0.000 0.713 29 K HN 0.209 nan 8.250 nan 0.000 0.439 30 Q N 0.012 119.778 119.800 -0.058 0.000 2.167 30 Q HA -0.165 4.185 4.340 0.018 0.000 0.202 30 Q C 2.188 178.194 176.000 0.010 0.000 0.970 30 Q CA 1.391 57.195 55.803 0.001 0.000 0.855 30 Q CB 0.097 28.865 28.738 0.050 0.000 0.911 30 Q HN 0.456 nan 8.270 nan 0.000 0.438 31 Q N -0.062 119.735 119.800 -0.005 0.000 2.079 31 Q HA -0.100 4.251 4.340 0.018 0.000 0.200 31 Q C 2.142 178.146 176.000 0.006 0.000 0.974 31 Q CA 1.180 56.986 55.803 0.005 0.000 0.840 31 Q CB -0.132 28.603 28.738 -0.004 0.000 0.898 31 Q HN 0.362 nan 8.270 nan 0.000 0.430 32 A N 0.971 123.785 122.820 -0.010 0.000 1.902 32 A HA -0.170 4.161 4.320 0.018 0.000 0.217 32 A C 2.020 179.609 177.584 0.007 0.000 1.181 32 A CA 1.130 53.165 52.037 -0.004 0.000 0.623 32 A CB -0.606 18.381 19.000 -0.021 0.000 0.818 32 A HN 0.300 nan 8.150 nan 0.000 0.443 33 I N -0.358 120.214 120.570 0.003 0.000 2.315 33 I HA -0.247 3.934 4.170 0.018 0.000 0.248 33 I C 2.935 179.070 176.117 0.029 0.000 1.117 33 I CA 0.921 62.228 61.300 0.011 0.000 1.404 33 I CB -0.330 37.675 38.000 0.007 0.000 1.071 33 I HN 0.360 nan 8.210 nan 0.000 0.419 34 A N 0.779 123.622 122.820 0.039 0.000 1.933 34 A HA -0.265 4.066 4.320 0.018 0.000 0.218 34 A C 2.378 180.002 177.584 0.066 0.000 1.175 34 A CA 1.882 53.956 52.037 0.060 0.000 0.628 34 A CB -0.495 18.546 19.000 0.068 0.000 0.814 34 A HN 0.348 nan 8.150 nan 0.000 0.444 35 K N -0.528 119.907 120.400 0.058 0.000 2.057 35 K HA -0.221 4.110 4.320 0.018 0.000 0.207 35 K C 2.301 178.949 176.600 0.080 0.000 1.049 35 K CA 1.688 58.023 56.287 0.079 0.000 0.931 35 K CB -0.186 32.353 32.500 0.065 0.000 0.714 35 K HN 0.635 nan 8.250 nan 0.000 0.440 36 Q N -0.021 119.805 119.800 0.044 0.000 2.119 36 Q HA -0.120 4.231 4.340 0.018 0.000 0.201 36 Q C 1.756 177.756 176.000 -0.000 0.000 0.972 36 Q CA 1.823 57.636 55.803 0.018 0.000 0.847 36 Q CB 0.072 28.815 28.738 0.009 0.000 0.903 36 Q HN 0.239 nan 8.270 nan 0.000 0.433 37 S N 0.323 116.035 115.700 0.021 0.000 2.382 37 S HA -0.113 4.367 4.470 0.018 0.000 0.228 37 S C 1.765 176.373 174.600 0.014 0.000 1.027 37 S CA 1.180 59.392 58.200 0.020 0.000 0.991 37 S CB -0.160 63.068 63.200 0.046 0.000 0.823 37 S HN 0.392 nan 8.310 nan 0.000 0.469 38 R N 0.941 121.469 120.500 0.048 0.000 2.081 38 R HA 0.040 4.390 4.340 0.018 0.000 0.235 38 R C 2.572 178.788 176.300 -0.141 0.000 1.131 38 R CA 1.123 57.268 56.100 0.074 0.000 0.960 38 R CB -0.198 30.231 30.300 0.216 0.000 0.856 38 R HN 0.341 nan 8.270 nan 0.000 0.436 39 R N 0.574 120.907 120.500 -0.277 0.000 2.081 39 R HA -0.151 4.200 4.340 0.018 0.000 0.235 39 R C 2.286 178.355 176.300 -0.384 0.000 1.131 39 R CA 1.473 57.175 56.100 -0.663 0.000 0.960 39 R CB -0.199 29.893 30.300 -0.347 0.000 0.856 39 R HN 0.374 nan 8.270 nan 0.000 0.436 40 Q N 0.136 119.825 119.800 -0.186 0.000 2.167 40 Q HA -0.075 4.276 4.340 0.018 0.000 0.202 40 Q C 2.168 178.113 176.000 -0.091 0.000 0.970 40 Q CA 1.105 56.841 55.803 -0.112 0.000 0.855 40 Q CB 0.076 28.781 28.738 -0.055 0.000 0.911 40 Q HN 0.159 nan 8.270 nan 0.000 0.438 41 V N 0.989 120.855 119.914 -0.080 0.000 2.358 41 V HA -0.252 3.879 4.120 0.018 0.000 0.246 41 V C 2.272 178.329 176.094 -0.062 0.000 1.047 41 V CA 1.759 64.036 62.300 -0.038 0.000 1.035 41 V CB -0.856 30.972 31.823 0.008 0.000 0.658 41 V HN 0.388 nan 8.190 nan 0.000 0.452 42 A N -0.462 122.277 122.820 -0.135 0.000 1.902 42 A HA -0.301 4.030 4.320 0.018 0.000 0.217 42 A C 2.167 179.692 177.584 -0.098 0.000 1.181 42 A CA 2.186 54.148 52.037 -0.125 0.000 0.623 42 A CB -0.529 18.293 19.000 -0.296 0.000 0.818 42 A HN 0.524 nan 8.150 nan 0.000 0.443 43 Q N -0.082 119.643 119.800 -0.124 0.000 2.119 43 Q HA -0.018 4.333 4.340 0.018 0.000 0.201 43 Q C 1.807 177.779 176.000 -0.046 0.000 0.972 43 Q CA 1.479 57.234 55.803 -0.079 0.000 0.847 43 Q CB -0.519 28.169 28.738 -0.082 0.000 0.903 43 Q HN 0.668 nan 8.270 nan 0.000 0.433 44 L N -0.555 120.643 121.223 -0.042 0.000 2.093 44 L HA -0.158 4.193 4.340 0.018 0.000 0.208 44 L C 2.220 179.077 176.870 -0.022 0.000 1.085 44 L CA 0.842 55.668 54.840 -0.024 0.000 0.755 44 L CB -0.406 41.644 42.059 -0.015 0.000 0.904 44 L HN 0.263 nan 8.230 nan 0.000 0.435 45 L N -0.648 120.562 121.223 -0.022 0.000 2.056 45 L HA -0.219 4.132 4.340 0.018 0.000 0.207 45 L C 2.459 179.320 176.870 -0.015 0.000 1.078 45 L CA 1.110 55.940 54.840 -0.017 0.000 0.749 45 L CB -0.464 41.589 42.059 -0.011 0.000 0.901 45 L HN 0.258 nan 8.230 nan 0.000 0.433 46 L N -0.305 120.909 121.223 -0.014 0.000 2.191 46 L HA -0.154 4.197 4.340 0.018 0.000 0.212 46 L C 2.056 178.921 176.870 -0.009 0.000 1.103 46 L CA 1.623 56.458 54.840 -0.008 0.000 0.769 46 L CB -0.816 41.238 42.059 -0.008 0.000 0.908 46 L HN 0.460 nan 8.230 nan 0.000 0.438 47 T N -4.629 109.917 114.554 -0.013 0.000 3.223 47 T HA 0.185 4.546 4.350 0.018 0.000 0.259 47 T C 0.553 175.246 174.700 -0.012 0.000 1.015 47 T CA -0.212 61.882 62.100 -0.011 0.000 0.908 47 T CB -0.440 68.421 68.868 -0.012 0.000 1.054 47 T HN 0.421 nan 8.240 nan 0.000 0.567 48 N N 0.906 119.598 118.700 -0.014 0.000 2.741 48 N HA -0.151 4.599 4.740 0.018 0.000 0.251 48 N C -0.622 174.875 175.510 -0.022 0.000 1.112 48 N CA 0.388 53.428 53.050 -0.018 0.000 0.750 48 N CB -0.917 37.561 38.487 -0.015 0.000 1.119 48 N HN 0.532 nan 8.380 nan 0.000 0.561 49 K N 1.054 121.441 120.400 -0.022 0.000 2.363 49 K HA 0.106 4.437 4.320 0.018 0.000 0.240 49 K C 0.524 177.103 176.600 -0.035 0.000 1.169 49 K CA -0.320 55.952 56.287 -0.025 0.000 1.131 49 K CB 0.541 33.032 32.500 -0.015 0.000 1.771 49 K HN 0.173 nan 8.250 nan 0.000 0.380 50 E N 1.161 121.334 120.200 -0.045 0.000 2.058 50 E HA -0.278 4.083 4.350 0.018 0.000 0.194 50 E C 1.820 178.368 176.600 -0.087 0.000 0.997 50 E CA 1.402 57.771 56.400 -0.051 0.000 0.801 50 E CB 0.117 29.785 29.700 -0.054 0.000 0.746 50 E HN 0.540 nan 8.360 nan 0.000 0.450 51 Q N 1.104 120.815 119.800 -0.149 0.000 2.030 51 Q HA -0.188 4.163 4.340 0.018 0.000 0.204 51 Q C 2.015 177.790 176.000 -0.374 0.000 0.986 51 Q CA 1.802 57.415 55.803 -0.317 0.000 0.843 51 Q CB 0.049 28.613 28.738 -0.289 0.000 0.904 51 Q HN 0.159 nan 8.270 nan 0.000 0.420 52 K N -0.079 120.231 120.400 -0.149 0.000 2.057 52 K HA -0.117 4.214 4.320 0.018 0.000 0.207 52 K C 2.116 178.730 176.600 0.023 0.000 1.049 52 K CA 1.085 57.369 56.287 -0.004 0.000 0.931 52 K CB -0.224 32.299 32.500 0.038 0.000 0.714 52 K HN 0.255 nan 8.250 nan 0.000 0.440 53 A N 1.636 124.453 122.820 -0.005 0.000 1.908 53 A HA -0.237 4.094 4.320 0.018 0.000 0.218 53 A C 2.115 179.716 177.584 0.028 0.000 1.181 53 A CA 1.546 53.591 52.037 0.013 0.000 0.627 53 A CB -0.784 18.217 19.000 0.001 0.000 0.818 53 A HN 0.358 nan 8.150 nan 0.000 0.445 54 H N -1.461 117.552 119.070 -0.095 0.000 2.293 54 H HA -0.171 4.396 4.556 0.017 0.000 0.300 54 H C 1.942 177.282 175.328 0.019 0.000 1.082 54 H CA 2.236 58.233 56.048 -0.085 0.000 1.308 54 H CB -0.404 29.241 29.762 -0.195 0.000 1.375 54 H HN 0.706 nan 8.280 nan 0.000 0.495 55 Y N 0.169 120.571 120.300 0.170 0.000 2.165 55 Y HA -0.246 4.316 4.550 0.019 0.000 0.286 55 Y C 3.042 178.953 175.900 0.018 0.000 1.155 55 Y CA 0.893 59.049 58.100 0.094 0.000 1.164 55 Y CB -0.004 38.492 38.460 0.061 0.000 0.978 55 Y HN 0.119 nan 8.280 nan 0.000 0.513 56 R N 0.381 120.986 120.500 0.175 0.000 2.092 56 R HA -0.112 4.239 4.340 0.018 0.000 0.231 56 R C 1.997 178.323 176.300 0.043 0.000 1.119 56 R CA 1.160 57.313 56.100 0.087 0.000 0.970 56 R CB -0.819 29.520 30.300 0.064 0.000 0.864 56 R HN 0.147 nan 8.270 nan 0.000 0.440 57 V N 0.801 120.718 119.914 0.005 0.000 2.358 57 V HA -0.192 3.939 4.120 0.018 0.000 0.246 57 V C 1.882 177.900 176.094 -0.126 0.000 1.047 57 V CA 2.011 64.283 62.300 -0.048 0.000 1.035 57 V CB -0.413 31.352 31.823 -0.097 0.000 0.658 57 V HN 0.411 nan 8.190 nan 0.000 0.452 58 E N -0.058 120.081 120.200 -0.101 0.000 2.085 58 E HA -0.210 4.151 4.350 0.018 0.000 0.194 58 E C 2.259 178.837 176.600 -0.038 0.000 0.994 58 E CA 1.878 58.230 56.400 -0.080 0.000 0.801 58 E CB -0.316 29.398 29.700 0.024 0.000 0.743 58 E HN 0.574 nan 8.360 nan 0.000 0.453 59 T N 1.627 116.180 114.554 -0.002 0.000 2.777 59 T HA -0.124 4.237 4.350 0.018 0.000 0.266 59 T C 1.836 176.563 174.700 0.045 0.000 1.040 59 T CA 0.755 62.863 62.100 0.014 0.000 1.141 59 T CB -0.215 68.659 68.868 0.009 0.000 0.868 59 T HN 0.038 nan 8.240 nan 0.000 0.444 60 L N 1.208 122.448 121.223 0.028 0.000 2.046 60 L HA 0.032 4.382 4.340 0.018 0.000 0.208 60 L C 2.093 178.983 176.870 0.034 0.000 1.077 60 L CA 1.472 56.353 54.840 0.068 0.000 0.747 60 L CB -0.712 41.421 42.059 0.124 0.000 0.896 60 L HN 0.269 nan 8.230 nan 0.000 0.432 61 I N -0.930 119.544 120.570 -0.159 0.000 2.163 61 I HA -0.342 3.839 4.170 0.018 0.000 0.243 61 I C 2.615 178.698 176.117 -0.056 0.000 1.085 61 I CA 1.639 62.766 61.300 -0.288 0.000 1.347 61 I CB -0.643 37.087 38.000 -0.450 0.000 1.044 61 I HN 0.479 nan 8.210 nan 0.000 0.408 62 H N 1.143 120.172 119.070 -0.069 0.000 2.389 62 H HA -0.170 4.396 4.556 0.017 0.000 0.299 62 H C 1.588 176.937 175.328 0.036 0.000 1.081 62 H CA 1.743 57.782 56.048 -0.014 0.000 1.345 62 H CB -0.016 29.733 29.762 -0.022 0.000 1.393 62 H HN 0.304 nan 8.280 nan 0.000 0.520 63 D N 0.699 121.195 120.400 0.159 0.000 2.117 63 D HA -0.130 4.521 4.640 0.018 0.000 0.197 63 D C 1.790 178.144 176.300 0.091 0.000 0.987 63 D CA 1.038 55.123 54.000 0.140 0.000 0.829 63 D CB -0.285 40.590 40.800 0.125 0.000 0.961 63 D HN 0.438 nan 8.370 nan 0.000 0.460 64 D N 0.204 120.652 120.400 0.081 0.000 2.144 64 D HA -0.051 4.600 4.640 0.018 0.000 0.200 64 D C 2.300 178.615 176.300 0.025 0.000 0.978 64 D CA 0.300 54.349 54.000 0.082 0.000 0.833 64 D CB -0.172 40.726 40.800 0.163 0.000 0.961 64 D HN 0.271 nan 8.370 nan 0.000 0.470 65 I N 0.070 120.622 120.570 -0.030 0.000 2.315 65 I HA -0.268 3.913 4.170 0.018 0.000 0.248 65 I C 2.298 178.362 176.117 -0.088 0.000 1.117 65 I CA 0.970 62.223 61.300 -0.079 0.000 1.404 65 I CB -0.173 37.742 38.000 -0.142 0.000 1.071 65 I HN 0.046 nan 8.210 nan 0.000 0.419 66 H N 1.064 120.007 119.070 -0.211 0.000 2.389 66 H HA -0.092 4.475 4.556 0.018 0.000 0.299 66 H C 2.121 177.418 175.328 -0.052 0.000 1.081 66 H CA 1.685 57.649 56.048 -0.140 0.000 1.345 66 H CB 0.002 29.698 29.762 -0.109 0.000 1.393 66 H HN 0.223 nan 8.280 nan 0.000 0.520 67 I N 0.282 120.851 120.570 -0.003 0.000 2.286 67 I HA -0.222 3.958 4.170 0.018 0.000 0.248 67 I C 2.106 178.176 176.117 -0.078 0.000 1.115 67 I CA 1.476 62.754 61.300 -0.036 0.000 1.392 67 I CB -0.223 37.785 38.000 0.013 0.000 1.065 67 I HN 0.413 nan 8.210 nan 0.000 0.418 68 E N 0.482 120.642 120.200 -0.068 0.000 2.110 68 E HA -0.261 4.100 4.350 0.018 0.000 0.193 68 E C 2.117 178.656 176.600 -0.101 0.000 0.988 68 E CA 1.134 57.491 56.400 -0.071 0.000 0.804 68 E CB -0.198 29.470 29.700 -0.053 0.000 0.745 68 E HN 0.318 nan 8.360 nan 0.000 0.458 69 L N 1.211 122.350 121.223 -0.140 0.000 2.017 69 L HA -0.183 4.168 4.340 0.018 0.000 0.208 69 L C 2.070 178.853 176.870 -0.145 0.000 1.073 69 L CA 1.603 56.354 54.840 -0.147 0.000 0.745 69 L CB -0.388 41.547 42.059 -0.206 0.000 0.894 69 L HN 0.105 nan 8.230 nan 0.000 0.432 70 L N -0.642 120.459 121.223 -0.203 0.000 2.079 70 L HA -0.227 4.123 4.340 0.018 0.000 0.210 70 L C 2.530 179.354 176.870 -0.077 0.000 1.081 70 L CA 1.639 56.400 54.840 -0.132 0.000 0.752 70 L CB -0.765 41.217 42.059 -0.128 0.000 0.896 70 L HN 0.400 nan 8.230 nan 0.000 0.433 71 E N 0.389 120.539 120.200 -0.082 0.000 2.077 71 E HA -0.200 4.160 4.350 0.018 0.000 0.193 71 E C 2.269 178.806 176.600 -0.105 0.000 0.989 71 E CA 1.193 57.549 56.400 -0.073 0.000 0.800 71 E CB -0.114 29.545 29.700 -0.068 0.000 0.746 71 E HN 0.504 nan 8.360 nan 0.000 0.452 72 I N 1.067 121.556 120.570 -0.134 0.000 2.252 72 I HA -0.256 3.925 4.170 0.018 0.000 0.245 72 I C 2.324 178.291 176.117 -0.249 0.000 1.102 72 I CA 0.937 62.092 61.300 -0.243 0.000 1.385 72 I CB -0.215 37.651 38.000 -0.223 0.000 1.064 72 I HN 0.093 nan 8.210 nan 0.000 0.414 73 L N 0.376 121.567 121.223 -0.054 0.000 2.131 73 L HA -0.212 4.138 4.340 0.018 0.000 0.210 73 L C 2.616 179.527 176.870 0.068 0.000 1.092 73 L CA 1.328 56.226 54.840 0.097 0.000 0.759 73 L CB -0.643 41.476 42.059 0.099 0.000 0.903 73 L HN 0.351 nan 8.230 nan 0.000 0.435 74 E N 0.838 121.040 120.200 0.003 0.000 2.077 74 E HA -0.224 4.137 4.350 0.018 0.000 0.193 74 E C 2.372 178.975 176.600 0.004 0.000 0.989 74 E CA 1.114 57.520 56.400 0.011 0.000 0.800 74 E CB 0.006 29.702 29.700 -0.007 0.000 0.746 74 E HN 0.478 nan 8.360 nan 0.000 0.452 75 L N 0.023 121.209 121.223 -0.061 0.000 2.046 75 L HA -0.200 4.150 4.340 0.018 0.000 0.208 75 L C 2.516 179.388 176.870 0.004 0.000 1.077 75 L CA 1.059 55.854 54.840 -0.075 0.000 0.747 75 L CB -0.555 41.397 42.059 -0.177 0.000 0.896 75 L HN 0.243 nan 8.230 nan 0.000 0.432 76 Y N -0.758 119.554 120.300 0.020 0.000 2.224 76 Y HA -0.238 4.323 4.550 0.018 0.000 0.289 76 Y C 2.779 178.697 175.900 0.030 0.000 1.146 76 Y CA 0.674 58.791 58.100 0.029 0.000 1.182 76 Y CB -1.165 37.318 38.460 0.037 0.000 0.983 76 Y HN 0.221 nan 8.280 nan 0.000 0.524 77 C N -0.156 119.257 119.300 0.188 0.000 2.429 77 C HA -0.168 4.302 4.460 0.018 0.000 0.277 77 C C 2.542 177.579 174.990 0.079 0.000 1.262 77 C CA 1.063 60.149 59.018 0.112 0.000 1.733 77 C CB -0.900 26.889 27.740 0.082 0.000 2.010 77 C HN 0.563 nan 8.230 nan 0.000 0.483 78 E N 0.496 120.736 120.200 0.067 0.000 2.110 78 E HA -0.207 4.154 4.350 0.018 0.000 0.193 78 E C 2.066 178.699 176.600 0.054 0.000 0.988 78 E CA 0.880 57.308 56.400 0.046 0.000 0.804 78 E CB -0.284 29.434 29.700 0.030 0.000 0.745 78 E HN 0.659 nan 8.360 nan 0.000 0.458 79 L N 0.977 122.248 121.223 0.080 0.000 1.994 79 L HA -0.204 4.147 4.340 0.018 0.000 0.208 79 L C 2.258 179.170 176.870 0.070 0.000 1.071 79 L CA 1.287 56.178 54.840 0.086 0.000 0.745 79 L CB -0.123 42.018 42.059 0.138 0.000 0.892 79 L HN 0.145 nan 8.230 nan 0.000 0.431 80 L N -0.594 120.674 121.223 0.075 0.000 2.083 80 L HA -0.234 4.117 4.340 0.018 0.000 0.209 80 L C 2.557 179.446 176.870 0.030 0.000 1.083 80 L CA 0.774 55.644 54.840 0.049 0.000 0.752 80 L CB -0.581 41.509 42.059 0.052 0.000 0.899 80 L HN 0.373 nan 8.230 nan 0.000 0.433 81 L N 0.371 121.612 121.223 0.031 0.000 2.083 81 L HA -0.129 4.221 4.340 0.018 0.000 0.209 81 L C 2.522 179.401 176.870 0.015 0.000 1.083 81 L CA 1.984 56.833 54.840 0.015 0.000 0.752 81 L CB -0.618 41.450 42.059 0.015 0.000 0.899 81 L HN 0.135 nan 8.230 nan 0.000 0.433 82 A N -0.803 122.031 122.820 0.023 0.000 2.119 82 A HA -0.032 4.299 4.320 0.018 0.000 0.216 82 A C 1.965 179.564 177.584 0.025 0.000 1.152 82 A CA 0.901 52.952 52.037 0.023 0.000 0.708 82 A CB -0.366 18.650 19.000 0.027 0.000 0.805 82 A HN 0.531 nan 8.150 nan 0.000 0.460 83 R N -0.825 119.690 120.500 0.025 0.000 2.613 83 R HA 0.251 4.602 4.340 0.018 0.000 0.361 83 R C 0.861 177.171 176.300 0.016 0.000 1.072 83 R CA -0.003 56.111 56.100 0.024 0.000 1.089 83 R CB 0.299 30.615 30.300 0.028 0.000 1.343 83 R HN 0.256 nan 8.270 nan 0.000 0.571 84 V N 2.082 122.004 119.914 0.014 0.000 2.324 84 V HA -0.339 3.792 4.120 0.018 0.000 0.250 84 V C 2.726 178.842 176.094 0.036 0.000 1.060 84 V CA 2.081 64.389 62.300 0.013 0.000 1.042 84 V CB -0.406 31.411 31.823 -0.010 0.000 0.650 84 V HN 0.477 nan 8.190 nan 0.000 0.450 85 Q N 0.264 120.085 119.800 0.036 0.000 2.226 85 Q HA -0.133 4.218 4.340 0.018 0.000 0.204 85 Q C 2.102 178.135 176.000 0.055 0.000 0.975 85 Q CA 2.053 57.886 55.803 0.050 0.000 0.866 85 Q CB -1.156 27.606 28.738 0.040 0.000 0.915 85 Q HN 0.513 nan 8.270 nan 0.000 0.440 86 V N 1.331 121.268 119.914 0.038 0.000 2.488 86 V HA -0.141 3.989 4.120 0.018 0.000 0.246 86 V C 2.516 178.592 176.094 -0.031 0.000 1.046 86 V CA 1.124 63.442 62.300 0.030 0.000 1.053 86 V CB -0.520 31.328 31.823 0.042 0.000 0.679 86 V HN 0.198 nan 8.190 nan 0.000 0.458 87 I N 1.221 121.767 120.570 -0.040 0.000 2.454 87 I HA -0.234 3.947 4.170 0.018 0.000 0.254 87 I C 2.343 178.511 176.117 0.086 0.000 1.156 87 I CA 1.647 62.927 61.300 -0.034 0.000 1.433 87 I CB -0.552 37.483 38.000 0.058 0.000 1.082 87 I HN 0.389 nan 8.210 nan 0.000 0.432 88 N N 1.048 119.839 118.700 0.153 0.000 2.364 88 N HA -0.181 4.570 4.740 0.018 0.000 0.183 88 N C 0.968 176.510 175.510 0.054 0.000 1.022 88 N CA 1.170 54.337 53.050 0.195 0.000 0.883 88 N CB -0.040 38.569 38.487 0.204 0.000 0.965 88 N HN 0.235 nan 8.380 nan 0.000 0.438 89 D N -0.359 120.059 120.400 0.029 0.000 2.358 89 D HA 0.146 4.797 4.640 0.018 0.000 0.224 89 D C -0.275 176.019 176.300 -0.010 0.000 1.123 89 D CA 0.073 54.081 54.000 0.012 0.000 0.833 89 D CB 0.447 41.275 40.800 0.047 0.000 0.946 89 D HN 0.372 nan 8.370 nan 0.000 0.505 90 I N 1.205 121.736 120.570 -0.064 0.000 2.330 90 I HA 0.071 4.252 4.170 0.018 0.000 0.289 90 I C 1.075 177.086 176.117 -0.177 0.000 1.001 90 I CA -0.239 61.004 61.300 -0.096 0.000 1.193 90 I CB 1.707 39.621 38.000 -0.143 0.000 1.345 90 I HN -0.202 nan 8.210 nan 0.000 0.461 91 S N 1.861 117.459 115.700 -0.169 0.000 2.604 91 S HA 0.165 4.646 4.470 0.018 0.000 0.235 91 S C 0.559 175.037 174.600 -0.204 0.000 1.043 91 S CA -0.086 57.979 58.200 -0.225 0.000 0.997 91 S CB 0.328 63.406 63.200 -0.204 0.000 0.956 91 S HN 0.678 nan 8.310 nan 0.000 0.535 92 T N -1.200 113.254 114.554 -0.167 0.000 2.896 92 T HA 0.528 4.889 4.350 0.018 0.000 0.297 92 T C 0.353 174.951 174.700 -0.171 0.000 1.108 92 T CA -0.541 61.469 62.100 -0.149 0.000 1.004 92 T CB 2.081 70.889 68.868 -0.100 0.000 1.159 92 T HN 0.033 nan 8.240 nan 0.000 0.499 93 E N 0.205 120.309 120.200 -0.160 0.000 2.150 93 E HA -0.180 4.181 4.350 0.018 0.000 0.193 93 E C 1.693 178.243 176.600 -0.083 0.000 0.985 93 E CA 1.363 57.665 56.400 -0.164 0.000 0.814 93 E CB 0.021 29.697 29.700 -0.041 0.000 0.752 93 E HN 0.771 nan 8.360 nan 0.000 0.466 94 E N 0.799 120.965 120.200 -0.057 0.000 2.077 94 E HA -0.247 4.114 4.350 0.018 0.000 0.193 94 E C 1.981 178.559 176.600 -0.038 0.000 0.989 94 E CA 1.863 58.240 56.400 -0.037 0.000 0.800 94 E CB -0.083 29.596 29.700 -0.035 0.000 0.746 94 E HN 0.364 nan 8.360 nan 0.000 0.452 95 Q N -0.407 119.367 119.800 -0.043 0.000 2.050 95 Q HA -0.149 4.202 4.340 0.018 0.000 0.202 95 Q C 2.290 178.315 176.000 0.041 0.000 0.980 95 Q CA 1.423 57.216 55.803 -0.017 0.000 0.840 95 Q CB -0.293 28.445 28.738 0.000 0.000 0.898 95 Q HN 0.301 nan 8.270 nan 0.000 0.424 96 L N 0.272 121.508 121.223 0.022 0.000 2.012 96 L HA -0.181 4.170 4.340 0.018 0.000 0.210 96 L C 2.101 179.002 176.870 0.052 0.000 1.073 96 L CA 1.582 56.451 54.840 0.048 0.000 0.748 96 L CB -0.395 41.572 42.059 -0.154 0.000 0.891 96 L HN 0.011 nan 8.230 nan 0.000 0.431 97 V N -0.894 119.025 119.914 0.008 0.000 2.488 97 V HA -0.185 3.945 4.120 0.018 0.000 0.246 97 V C 2.416 178.510 176.094 -0.001 0.000 1.046 97 V CA 1.766 64.076 62.300 0.016 0.000 1.053 97 V CB -0.561 31.272 31.823 0.016 0.000 0.679 97 V HN 0.425 nan 8.190 nan 0.000 0.458 98 K N -0.434 119.953 120.400 -0.023 0.000 2.242 98 K HA 0.060 4.390 4.320 0.018 0.000 0.200 98 K C 1.846 178.394 176.600 -0.086 0.000 1.050 98 K CA 0.674 56.935 56.287 -0.043 0.000 0.981 98 K CB 0.177 32.651 32.500 -0.042 0.000 0.795 98 K HN 0.459 nan 8.250 nan 0.000 0.477 99 E N -0.469 119.642 120.200 -0.148 0.000 2.431 99 E HA 0.033 4.394 4.350 0.018 0.000 0.200 99 E C 0.238 176.526 176.600 -0.520 0.000 0.995 99 E CA 0.297 56.500 56.400 -0.329 0.000 0.915 99 E CB 0.568 30.012 29.700 -0.427 0.000 0.930 99 E HN 0.253 nan 8.360 nan 0.000 0.496 100 H N -0.552 118.507 119.070 -0.018 0.000 2.562 100 H HA 0.186 4.753 4.556 0.018 0.000 0.249 100 H C 0.605 175.931 175.328 -0.003 0.000 1.195 100 H CA -0.022 56.020 56.048 -0.010 0.000 0.938 100 H CB 0.680 30.431 29.762 -0.018 0.000 1.891 100 H HN 0.097 nan 8.280 nan 0.000 0.595 101 M N 0.200 119.833 119.600 0.055 0.000 2.516 101 M HA 0.036 4.527 4.480 0.018 0.000 0.259 101 M C 1.510 177.837 176.300 0.044 0.000 1.146 101 M CA 0.919 56.247 55.300 0.046 0.000 1.122 101 M CB 0.387 33.001 32.600 0.022 0.000 1.341 101 M HN 0.020 nan 8.290 nan 0.000 0.478 102 D N 0.375 120.795 120.400 0.034 0.000 2.144 102 D HA -0.130 4.520 4.640 0.018 0.000 0.207 102 D C 0.843 177.175 176.300 0.055 0.000 0.970 102 D CA 1.644 55.663 54.000 0.033 0.000 0.853 102 D CB -0.174 40.633 40.800 0.012 0.000 1.007 102 D HN 0.524 nan 8.370 nan 0.000 0.469 103 D N -0.863 119.584 120.400 0.078 0.000 2.392 103 D HA 0.100 4.751 4.640 0.018 0.000 0.228 103 D C 1.538 177.893 176.300 0.092 0.000 1.003 103 D CA 0.972 55.027 54.000 0.092 0.000 0.917 103 D CB -0.594 40.284 40.800 0.131 0.000 0.890 103 D HN 0.320 nan 8.370 nan 0.000 0.532 104 G N 0.218 109.071 108.800 0.089 0.000 2.168 104 G HA2 -0.378 3.592 3.960 0.018 0.000 0.263 104 G HA3 -0.378 3.592 3.960 0.018 0.000 0.263 104 G C 0.984 175.927 174.900 0.071 0.000 0.977 104 G CA 0.513 45.668 45.100 0.091 0.000 0.659 104 G HN 0.472 nan 8.290 nan 0.000 0.533 105 I N 0.161 120.773 120.570 0.070 0.000 2.202 105 I HA -0.181 4.000 4.170 0.018 0.000 0.242 105 I C 2.609 178.733 176.117 0.012 0.000 1.091 105 I CA 1.750 63.067 61.300 0.028 0.000 1.368 105 I CB -0.390 37.599 38.000 -0.019 0.000 1.058 105 I HN 0.333 nan 8.210 nan 0.000 0.410 106 N N 1.226 119.953 118.700 0.044 0.000 2.036 106 N HA -0.307 4.444 4.740 0.018 0.000 0.195 106 N C 1.831 177.348 175.510 0.011 0.000 1.037 106 N CA 2.103 55.181 53.050 0.046 0.000 0.855 106 N CB -0.171 38.352 38.487 0.060 0.000 1.033 106 N HN 0.348 nan 8.380 nan 0.000 0.423 107 E N -0.716 119.465 120.200 -0.032 0.000 2.051 107 E HA -0.177 4.183 4.350 0.018 0.000 0.192 107 E C 1.818 178.175 176.600 -0.406 0.000 0.991 107 E CA 1.170 57.492 56.400 -0.130 0.000 0.799 107 E CB -0.280 29.389 29.700 -0.052 0.000 0.748 107 E HN 0.489 nan 8.360 nan 0.000 0.449 108 A N 0.959 123.530 122.820 -0.416 0.000 1.877 108 A HA -0.179 4.152 4.320 0.018 0.000 0.216 108 A C 2.169 179.563 177.584 -0.318 0.000 1.186 108 A CA 1.443 53.099 52.037 -0.636 0.000 0.620 108 A CB -0.619 18.303 19.000 -0.129 0.000 0.822 108 A HN 0.415 nan 8.150 nan 0.000 0.443 109 I N -0.353 120.164 120.570 -0.089 0.000 2.252 109 I HA -0.164 4.017 4.170 0.018 0.000 0.245 109 I C 2.421 178.582 176.117 0.073 0.000 1.102 109 I CA 1.351 62.679 61.300 0.047 0.000 1.385 109 I CB -0.328 37.760 38.000 0.147 0.000 1.064 109 I HN 0.244 nan 8.210 nan 0.000 0.414 110 R N -0.391 120.145 120.500 0.060 0.000 2.081 110 R HA -0.103 4.248 4.340 0.018 0.000 0.235 110 R C 2.363 178.675 176.300 0.019 0.000 1.131 110 R CA 1.651 57.779 56.100 0.046 0.000 0.960 110 R CB -0.503 29.825 30.300 0.048 0.000 0.856 110 R HN 0.325 nan 8.270 nan 0.000 0.436 111 S N 1.113 116.760 115.700 -0.090 0.000 2.368 111 S HA -0.067 4.414 4.470 0.018 0.000 0.225 111 S C 1.946 176.611 174.600 0.107 0.000 1.030 111 S CA 0.980 59.168 58.200 -0.020 0.000 0.999 111 S CB -0.128 62.949 63.200 -0.206 0.000 0.844 111 S HN 0.199 nan 8.310 nan 0.000 0.459 112 L N 0.784 122.040 121.223 0.055 0.000 2.093 112 L HA -0.038 4.313 4.340 0.018 0.000 0.208 112 L C 2.153 179.091 176.870 0.113 0.000 1.085 112 L CA 1.035 55.940 54.840 0.109 0.000 0.755 112 L CB -0.471 41.643 42.059 0.091 0.000 0.904 112 L HN 0.296 nan 8.230 nan 0.000 0.435 113 I N -1.507 119.121 120.570 0.097 0.000 2.252 113 I HA -0.325 3.856 4.170 0.018 0.000 0.245 113 I C 2.498 178.675 176.117 0.100 0.000 1.102 113 I CA 1.273 62.616 61.300 0.072 0.000 1.385 113 I CB -0.287 37.720 38.000 0.011 0.000 1.064 113 I HN 0.188 nan 8.210 nan 0.000 0.414 114 Y N 1.713 122.042 120.300 0.050 0.000 2.274 114 Y HA -0.229 4.332 4.550 0.018 0.000 0.290 114 Y C 2.437 178.478 175.900 0.235 0.000 1.145 114 Y CA 1.291 59.463 58.100 0.119 0.000 1.203 114 Y CB -0.195 38.325 38.460 0.100 0.000 0.984 114 Y HN 0.121 nan 8.280 nan 0.000 0.533 115 A N -0.062 122.896 122.820 0.230 0.000 2.119 115 A HA -0.074 4.257 4.320 0.018 0.000 0.217 115 A C 2.172 179.857 177.584 0.168 0.000 1.153 115 A CA 1.190 53.373 52.037 0.244 0.000 0.692 115 A CB -1.034 18.094 19.000 0.213 0.000 0.799 115 A HN 0.580 nan 8.150 nan 0.000 0.458 116 I N -0.735 119.877 120.570 0.068 0.000 2.113 116 I HA -0.323 3.858 4.170 0.018 0.000 0.242 116 I C 2.413 178.498 176.117 -0.053 0.000 1.064 116 I CA 1.701 63.010 61.300 0.015 0.000 1.320 116 I CB -0.367 37.625 38.000 -0.013 0.000 1.028 116 I HN 0.429 nan 8.210 nan 0.000 0.406 117 L N 0.254 121.361 121.223 -0.193 0.000 2.127 117 L HA -0.184 4.167 4.340 0.018 0.000 0.211 117 L C 1.856 178.443 176.870 -0.473 0.000 1.089 117 L CA 1.959 56.545 54.840 -0.423 0.000 0.757 117 L CB -0.531 41.085 42.059 -0.739 0.000 0.899 117 L HN 0.098 nan 8.230 nan 0.000 0.434 118 F N -1.855 118.067 119.950 -0.045 0.000 2.776 118 F HA 0.224 4.761 4.527 0.018 0.000 0.300 118 F C 0.868 176.755 175.800 0.145 0.000 1.116 118 F CA -0.063 57.963 58.000 0.043 0.000 1.375 118 F CB 0.043 39.078 39.000 0.058 0.000 1.109 118 F HN -0.250 nan 8.300 nan 0.000 0.585 119 V N 0.874 120.933 119.914 0.241 0.000 2.361 119 V HA 0.087 4.218 4.120 0.018 0.000 0.252 119 V C 0.035 176.205 176.094 0.126 0.000 0.986 119 V CA -0.597 61.844 62.300 0.234 0.000 1.033 119 V CB 0.067 32.005 31.823 0.191 0.000 1.282 119 V HN 0.170 nan 8.190 nan 0.000 0.514 120 D N 0.999 121.450 120.400 0.084 0.000 2.350 120 D HA -0.210 4.441 4.640 0.018 0.000 0.216 120 D C 1.632 177.965 176.300 0.055 0.000 0.968 120 D CA 0.913 54.937 54.000 0.040 0.000 0.894 120 D CB 0.155 40.958 40.800 0.004 0.000 0.909 120 D HN 0.643 nan 8.370 nan 0.000 0.520 121 E N 0.870 121.122 120.200 0.087 0.000 2.418 121 E HA -0.080 4.280 4.350 0.018 0.000 0.197 121 E C 0.104 176.756 176.600 0.087 0.000 1.026 121 E CA 0.362 56.814 56.400 0.087 0.000 0.862 121 E CB 0.055 29.821 29.700 0.111 0.000 0.799 121 E HN 0.207 nan 8.360 nan 0.000 0.518 122 V N 2.561 122.526 119.914 0.084 0.000 2.276 122 V HA 0.139 4.269 4.120 0.018 0.000 0.268 122 V C 0.882 177.009 176.094 0.054 0.000 1.032 122 V CA -0.649 61.695 62.300 0.072 0.000 0.810 122 V CB 1.179 33.049 31.823 0.078 0.000 1.060 122 V HN 0.039 nan 8.190 nan 0.000 0.446 123 K N 1.376 121.800 120.400 0.041 0.000 2.152 123 K HA -0.194 4.136 4.320 0.018 0.000 0.206 123 K C 1.578 178.193 176.600 0.025 0.000 1.048 123 K CA 1.487 57.790 56.287 0.027 0.000 0.933 123 K CB 0.207 32.719 32.500 0.020 0.000 0.721 123 K HN 0.525 nan 8.250 nan 0.000 0.447 124 E N 1.126 121.342 120.200 0.027 0.000 2.267 124 E HA -0.151 4.210 4.350 0.018 0.000 0.197 124 E C 1.699 178.317 176.600 0.029 0.000 0.998 124 E CA 0.730 57.143 56.400 0.022 0.000 0.830 124 E CB -0.276 29.435 29.700 0.019 0.000 0.751 124 E HN 0.266 nan 8.360 nan 0.000 0.491 125 L N 0.630 121.877 121.223 0.039 0.000 2.127 125 L HA -0.213 4.138 4.340 0.018 0.000 0.211 125 L C 2.294 179.189 176.870 0.043 0.000 1.089 125 L CA 1.434 56.303 54.840 0.048 0.000 0.757 125 L CB -0.687 41.408 42.059 0.059 0.000 0.899 125 L HN 0.233 nan 8.230 nan 0.000 0.434 126 S N -0.870 114.848 115.700 0.031 0.000 2.419 126 S HA -0.250 4.230 4.470 0.018 0.000 0.233 126 S C 1.823 176.445 174.600 0.036 0.000 1.016 126 S CA 0.968 59.184 58.200 0.026 0.000 0.974 126 S CB -0.336 62.872 63.200 0.014 0.000 0.786 126 S HN 0.503 nan 8.310 nan 0.000 0.492 127 Q N 0.728 120.548 119.800 0.033 0.000 2.167 127 Q HA 0.112 4.462 4.340 0.018 0.000 0.202 127 Q C 2.160 178.195 176.000 0.058 0.000 0.970 127 Q CA 1.264 57.088 55.803 0.034 0.000 0.855 127 Q CB -0.442 28.304 28.738 0.014 0.000 0.911 127 Q HN 0.575 nan 8.270 nan 0.000 0.438 128 L N 0.538 121.800 121.223 0.064 0.000 2.056 128 L HA -0.197 4.154 4.340 0.018 0.000 0.207 128 L C 2.516 179.466 176.870 0.133 0.000 1.078 128 L CA 1.175 56.071 54.840 0.094 0.000 0.749 128 L CB -0.413 41.698 42.059 0.087 0.000 0.901 128 L HN 0.178 nan 8.230 nan 0.000 0.433 129 K N 0.259 120.720 120.400 0.102 0.000 2.002 129 K HA -0.211 4.120 4.320 0.018 0.000 0.209 129 K C 1.705 178.387 176.600 0.136 0.000 1.048 129 K CA 1.864 58.212 56.287 0.102 0.000 0.930 129 K CB -0.032 32.499 32.500 0.052 0.000 0.714 129 K HN 0.236 nan 8.250 nan 0.000 0.438 130 D N 1.001 121.472 120.400 0.117 0.000 2.123 130 D HA -0.185 4.465 4.640 0.018 0.000 0.196 130 D C 2.069 178.499 176.300 0.218 0.000 0.992 130 D CA 1.123 55.204 54.000 0.136 0.000 0.833 130 D CB -0.188 40.665 40.800 0.088 0.000 0.954 130 D HN 0.265 nan 8.370 nan 0.000 0.455 131 L N 0.083 121.448 121.223 0.236 0.000 2.046 131 L HA -0.146 4.205 4.340 0.018 0.000 0.208 131 L C 2.425 179.605 176.870 0.516 0.000 1.077 131 L CA 0.748 55.828 54.840 0.401 0.000 0.747 131 L CB -0.255 42.000 42.059 0.326 0.000 0.896 131 L HN 0.031 nan 8.230 nan 0.000 0.432 132 M N -0.788 119.043 119.600 0.384 0.000 2.349 132 M HA -0.029 4.461 4.480 0.018 0.000 0.266 132 M C 2.476 178.964 176.300 0.314 0.000 1.076 132 M CA 1.347 56.863 55.300 0.360 0.000 1.126 132 M CB -1.329 31.535 32.600 0.440 0.000 1.392 132 M HN 0.229 nan 8.290 nan 0.000 0.440 133 A N -1.212 121.780 122.820 0.286 0.000 1.969 133 A HA -0.189 4.142 4.320 0.018 0.000 0.218 133 A C 2.074 179.774 177.584 0.193 0.000 1.169 133 A CA 1.180 53.350 52.037 0.222 0.000 0.635 133 A CB -0.942 18.163 19.000 0.175 0.000 0.810 133 A HN 0.668 nan 8.150 nan 0.000 0.445 134 W N 0.621 121.961 121.300 0.067 0.000 2.480 134 W HA 0.003 4.673 4.660 0.018 0.000 0.299 134 W C 2.016 178.493 176.519 -0.070 0.000 1.187 134 W CA 1.662 59.016 57.345 0.015 0.000 1.347 134 W CB 0.026 29.511 29.460 0.042 0.000 1.121 134 W HN 0.168 nan 8.180 nan 0.000 0.533 135 K N 0.418 120.761 120.400 -0.094 0.000 2.026 135 K HA -0.100 4.231 4.320 0.018 0.000 0.208 135 K C 1.592 177.928 176.600 -0.439 0.000 1.048 135 K CA 2.357 58.337 56.287 -0.511 0.000 0.929 135 K CB -0.570 31.680 32.500 -0.417 0.000 0.713 135 K HN 0.286 nan 8.250 nan 0.000 0.439 136 I N -1.032 119.402 120.570 -0.227 0.000 4.994 136 I HA 0.110 4.291 4.170 0.018 0.000 0.231 136 I C -0.222 175.820 176.117 -0.126 0.000 0.970 136 I CA -0.068 61.105 61.300 -0.211 0.000 1.658 136 I CB -0.012 37.821 38.000 -0.279 0.000 1.476 136 I HN 0.238 nan 8.210 nan 0.000 0.462 137 N N -2.261 116.454 118.700 0.025 0.000 3.348 137 N HA 0.147 4.898 4.740 0.018 0.000 0.233 137 N C -0.330 175.256 175.510 0.128 0.000 1.440 137 N CA -0.678 52.397 53.050 0.042 0.000 0.887 137 N CB 1.473 39.964 38.487 0.007 0.000 1.410 137 N HN -0.130 nan 8.380 nan 0.000 0.502 138 V N 0.079 120.042 119.914 0.081 0.000 2.490 138 V HA -0.157 3.974 4.120 0.018 0.000 0.250 138 V C 1.678 177.812 176.094 0.066 0.000 1.061 138 V CA 1.923 64.267 62.300 0.074 0.000 1.064 138 V CB -0.940 30.912 31.823 0.049 0.000 0.670 138 V HN 0.684 nan 8.190 nan 0.000 0.461 139 E N -0.030 120.214 120.200 0.073 0.000 2.085 139 E HA -0.228 4.133 4.350 0.018 0.000 0.194 139 E C 1.826 178.483 176.600 0.095 0.000 0.994 139 E CA 1.468 57.907 56.400 0.066 0.000 0.801 139 E CB -0.572 29.164 29.700 0.061 0.000 0.743 139 E HN 0.629 nan 8.360 nan 0.000 0.453 140 F N 1.123 121.075 119.950 0.003 0.000 2.069 140 F HA -0.233 4.305 4.527 0.018 0.000 0.298 140 F C 2.129 177.946 175.800 0.027 0.000 1.113 140 F CA 1.737 59.743 58.000 0.009 0.000 1.214 140 F CB -0.739 38.263 39.000 0.003 0.000 0.978 140 F HN -0.010 nan 8.300 nan 0.000 0.474 141 V N -0.409 119.316 119.914 -0.316 0.000 2.407 141 V HA -0.236 3.894 4.120 0.018 0.000 0.248 141 V C 2.105 178.073 176.094 -0.210 0.000 1.055 141 V CA 2.226 64.293 62.300 -0.390 0.000 1.049 141 V CB -1.252 30.496 31.823 -0.125 0.000 0.662 141 V HN 0.377 nan 8.190 nan 0.000 0.455 142 N N 1.962 120.602 118.700 -0.099 0.000 2.244 142 N HA -0.030 4.721 4.740 0.018 0.000 0.183 142 N C 1.921 177.401 175.510 -0.050 0.000 1.016 142 N CA 1.760 54.780 53.050 -0.050 0.000 0.866 142 N CB -0.804 37.674 38.487 -0.016 0.000 0.980 142 N HN 0.638 nan 8.380 nan 0.000 0.430 143 G N 0.666 109.422 108.800 -0.072 0.000 2.422 143 G HA2 -0.159 3.812 3.960 0.018 0.000 0.218 143 G HA3 -0.159 3.812 3.960 0.018 0.000 0.218 143 G C 1.695 176.556 174.900 -0.065 0.000 1.146 143 G CA 0.664 45.730 45.100 -0.055 0.000 0.769 143 G HN 0.183 nan 8.290 nan 0.000 0.547 144 V N 0.985 120.820 119.914 -0.132 0.000 2.283 144 V HA -0.089 4.041 4.120 0.018 0.000 0.243 144 V C 2.761 178.939 176.094 0.141 0.000 1.039 144 V CA 1.507 63.777 62.300 -0.051 0.000 1.016 144 V CB -0.343 31.365 31.823 -0.191 0.000 0.650 144 V HN 0.374 nan 8.190 nan 0.000 0.449 145 I N 0.343 120.956 120.570 0.072 0.000 2.193 145 I HA -0.151 4.030 4.170 0.018 0.000 0.240 145 I C 2.626 178.833 176.117 0.150 0.000 1.084 145 I CA 1.507 62.876 61.300 0.115 0.000 1.365 145 I CB -0.577 37.426 38.000 0.006 0.000 1.064 145 I HN 0.262 nan 8.210 nan 0.000 0.410 146 A N 0.081 122.951 122.820 0.084 0.000 1.897 146 A HA -0.130 4.200 4.320 0.018 0.000 0.215 146 A C 1.557 179.208 177.584 0.112 0.000 1.181 146 A CA 1.598 53.686 52.037 0.084 0.000 0.620 146 A CB -0.208 18.813 19.000 0.035 0.000 0.821 146 A HN 0.381 nan 8.150 nan 0.000 0.443 147 D N -0.871 119.558 120.400 0.049 0.000 2.469 147 D HA 0.063 4.714 4.640 0.018 0.000 0.215 147 D C -0.218 175.851 176.300 -0.385 0.000 1.154 147 D CA 0.430 54.369 54.000 -0.103 0.000 0.832 147 D CB -0.375 40.345 40.800 -0.133 0.000 1.008 147 D HN 0.747 nan 8.370 nan 0.000 0.506 148 H N 0.220 119.333 119.070 0.073 0.000 2.529 148 H HA -0.197 4.370 4.556 0.018 0.000 0.319 148 H C -0.149 175.138 175.328 -0.069 0.000 1.072 148 H CA 0.191 56.221 56.048 -0.029 0.000 1.126 148 H CB -2.441 27.206 29.762 -0.191 0.000 1.474 148 H HN 0.139 nan 8.280 nan 0.000 0.406 149 I N 2.294 122.795 120.570 -0.115 0.000 2.662 149 I HA -0.089 4.092 4.170 0.018 0.000 0.285 149 I C 0.981 177.086 176.117 -0.020 0.000 1.161 149 I CA 0.704 61.952 61.300 -0.087 0.000 1.415 149 I CB -0.073 37.898 38.000 -0.048 0.000 1.385 149 I HN 0.386 nan 8.210 nan 0.000 0.552 150 D N 3.194 123.586 120.400 -0.012 0.000 3.059 150 D HA -0.155 4.495 4.640 0.018 0.000 0.220 150 D C -0.127 176.167 176.300 -0.010 0.000 1.169 150 D CA 0.642 54.646 54.000 0.007 0.000 0.902 150 D CB -1.118 39.704 40.800 0.036 0.000 1.116 150 D HN 0.242 nan 8.370 nan 0.000 0.417 151 V N 0.772 120.664 119.914 -0.037 0.000 2.461 151 V HA 0.277 4.407 4.120 0.018 0.000 0.275 151 V C -1.659 174.380 176.094 -0.090 0.000 1.047 151 V CA -1.274 60.963 62.300 -0.105 0.000 0.955 151 V CB 1.195 32.846 31.823 -0.287 0.000 0.988 151 V HN -0.075 nan 8.190 nan 0.000 0.471 152 P HA 0.006 nan 4.420 nan 0.000 0.264 152 P C 0.733 177.998 177.300 -0.058 0.000 1.183 152 P CA 0.137 63.226 63.100 -0.018 0.000 0.763 152 P CB 0.692 32.423 31.700 0.052 0.000 0.807 153 E N 4.197 124.372 120.200 -0.042 0.000 2.118 153 E HA -0.256 4.104 4.350 0.018 0.000 0.195 153 E C 1.668 178.229 176.600 -0.065 0.000 0.992 153 E CA 1.953 58.315 56.400 -0.062 0.000 0.804 153 E CB -0.321 29.358 29.700 -0.034 0.000 0.741 153 E HN 0.508 nan 8.360 nan 0.000 0.458 154 K N 0.038 120.418 120.400 -0.033 0.000 2.063 154 K HA -0.155 4.176 4.320 0.018 0.000 0.208 154 K C 1.900 178.477 176.600 -0.038 0.000 1.048 154 K CA 1.667 57.937 56.287 -0.028 0.000 0.928 154 K CB -0.340 32.157 32.500 -0.006 0.000 0.713 154 K HN 0.099 nan 8.250 nan 0.000 0.442 155 I N 1.803 122.357 120.570 -0.026 0.000 2.252 155 I HA -0.171 4.010 4.170 0.018 0.000 0.245 155 I C 2.511 178.569 176.117 -0.099 0.000 1.102 155 I CA 1.156 62.444 61.300 -0.020 0.000 1.385 155 I CB -0.729 37.291 38.000 0.035 0.000 1.064 155 I HN 0.210 nan 8.210 nan 0.000 0.414 156 I N 0.612 121.066 120.570 -0.195 0.000 2.286 156 I HA -0.280 3.901 4.170 0.018 0.000 0.248 156 I C 2.422 178.437 176.117 -0.170 0.000 1.115 156 I CA 1.135 62.282 61.300 -0.255 0.000 1.392 156 I CB -0.335 37.455 38.000 -0.350 0.000 1.065 156 I HN 0.147 nan 8.210 nan 0.000 0.418 157 K N 1.114 121.439 120.400 -0.125 0.000 2.103 157 K HA -0.083 4.248 4.320 0.018 0.000 0.204 157 K C 1.914 178.460 176.600 -0.091 0.000 1.052 157 K CA 1.160 57.392 56.287 -0.092 0.000 0.945 157 K CB -0.251 32.210 32.500 -0.065 0.000 0.722 157 K HN 0.381 nan 8.250 nan 0.000 0.443 158 K N -0.007 120.335 120.400 -0.097 0.000 2.296 158 K HA 0.017 4.348 4.320 0.018 0.000 0.200 158 K C 2.142 178.668 176.600 -0.123 0.000 1.048 158 K CA 0.543 56.771 56.287 -0.098 0.000 0.966 158 K CB 0.021 32.472 32.500 -0.082 0.000 0.754 158 K HN 0.045 nan 8.250 nan 0.000 0.466 159 C N 0.429 119.598 119.300 -0.218 0.000 2.485 159 C HA 0.065 4.536 4.460 0.018 0.000 0.278 159 C C 1.060 175.834 174.990 -0.360 0.000 1.356 159 C CA 0.310 59.040 59.018 -0.480 0.000 1.747 159 C CB -0.059 26.992 27.740 -1.149 0.000 2.001 159 C HN 0.190 nan 8.230 nan 0.000 0.501 160 S N 0.921 116.493 115.700 -0.214 0.000 2.112 160 S HA 0.240 4.720 4.470 0.018 0.000 0.151 160 S C -2.637 171.958 174.600 -0.008 0.000 1.723 160 S CA -0.407 57.770 58.200 -0.039 0.000 1.263 160 S CB 0.563 63.754 63.200 -0.015 0.000 1.194 160 S HN 0.401 nan 8.310 nan 0.000 0.419 161 P HA 0.155 nan 4.420 nan 0.000 0.271 161 P C 0.177 177.496 177.300 0.033 0.000 1.218 161 P CA -0.091 63.017 63.100 0.012 0.000 0.780 161 P CB 0.686 32.390 31.700 0.007 0.000 0.901 162 S N 1.392 117.100 115.700 0.013 0.000 2.600 162 S HA 0.172 4.652 4.470 0.018 0.000 0.265 162 S C 0.498 175.111 174.600 0.022 0.000 1.325 162 S CA -0.848 57.362 58.200 0.017 0.000 1.002 162 S CB -0.040 63.164 63.200 0.007 0.000 0.921 162 S HN 0.289 nan 8.310 nan 0.000 0.554 163 V N 2.975 122.902 119.914 0.022 0.000 2.617 163 V HA 0.129 4.260 4.120 0.018 0.000 0.304 163 V C -1.888 174.215 176.094 0.014 0.000 1.040 163 V CA -0.861 61.453 62.300 0.023 0.000 1.149 163 V CB -0.743 31.096 31.823 0.026 0.000 0.914 163 V HN 0.773 nan 8.190 nan 0.000 0.487 164 P HA 0.189 nan 4.420 nan 0.000 0.271 164 P C -0.383 176.918 177.300 0.001 0.000 1.220 164 P CA -0.334 62.754 63.100 -0.021 0.000 0.768 164 P CB 0.320 31.980 31.700 -0.067 0.000 0.848 165 K N 2.529 122.930 120.400 0.001 0.000 2.202 165 K HA 0.199 4.530 4.320 0.018 0.000 0.264 165 K C 0.609 177.223 176.600 0.023 0.000 1.010 165 K CA -0.545 55.754 56.287 0.019 0.000 0.940 165 K CB 0.905 33.415 32.500 0.018 0.000 0.983 165 K HN 0.232 nan 8.250 nan 0.000 0.475 166 E N 2.111 122.341 120.200 0.049 0.000 2.209 166 E HA -0.200 4.161 4.350 0.018 0.000 0.196 166 E C 1.365 177.990 176.600 0.043 0.000 0.993 166 E CA 1.539 57.981 56.400 0.070 0.000 0.819 166 E CB -0.069 29.684 29.700 0.087 0.000 0.745 166 E HN 0.627 nan 8.360 nan 0.000 0.477 167 E N 0.558 120.779 120.200 0.034 0.000 2.110 167 E HA -0.153 4.208 4.350 0.018 0.000 0.193 167 E C 1.961 178.585 176.600 0.040 0.000 0.988 167 E CA 0.489 56.910 56.400 0.034 0.000 0.804 167 E CB -0.256 29.463 29.700 0.031 0.000 0.745 167 E HN 0.100 nan 8.360 nan 0.000 0.458 168 L N 0.011 121.252 121.223 0.029 0.000 2.109 168 L HA -0.063 4.288 4.340 0.018 0.000 0.207 168 L C 1.970 178.860 176.870 0.033 0.000 1.086 168 L CA 1.148 56.014 54.840 0.044 0.000 0.760 168 L CB -0.177 41.881 42.059 -0.001 0.000 0.910 168 L HN 0.004 nan 8.230 nan 0.000 0.437 169 V N -0.128 119.759 119.914 -0.046 0.000 2.343 169 V HA -0.269 3.862 4.120 0.018 0.000 0.247 169 V C 2.236 178.327 176.094 -0.004 0.000 1.051 169 V CA 1.923 64.156 62.300 -0.111 0.000 1.036 169 V CB -0.767 30.901 31.823 -0.257 0.000 0.654 169 V HN 0.427 nan 8.190 nan 0.000 0.451 170 D N -0.145 120.268 120.400 0.022 0.000 2.144 170 D HA -0.147 4.504 4.640 0.018 0.000 0.199 170 D C 1.956 178.295 176.300 0.065 0.000 0.984 170 D CA 1.089 55.113 54.000 0.040 0.000 0.834 170 D CB -0.264 40.559 40.800 0.038 0.000 0.955 170 D HN 0.345 nan 8.370 nan 0.000 0.465 171 L N -0.178 121.100 121.223 0.092 0.000 2.046 171 L HA -0.179 4.171 4.340 0.018 0.000 0.208 171 L C 2.073 179.016 176.870 0.122 0.000 1.077 171 L CA 1.559 56.459 54.840 0.099 0.000 0.747 171 L CB -0.749 41.379 42.059 0.114 0.000 0.896 171 L HN -0.024 nan 8.230 nan 0.000 0.432 172 Y N -0.454 119.837 120.300 -0.015 0.000 2.181 172 Y HA -0.216 4.345 4.550 0.019 0.000 0.288 172 Y C 2.408 178.306 175.900 -0.003 0.000 1.146 172 Y CA 1.777 59.871 58.100 -0.010 0.000 1.164 172 Y CB -0.459 37.988 38.460 -0.021 0.000 0.982 172 Y HN 0.148 nan 8.280 nan 0.000 0.515 173 L N -0.372 120.935 121.223 0.139 0.000 2.046 173 L HA -0.273 4.078 4.340 0.018 0.000 0.208 173 L C 2.287 179.185 176.870 0.045 0.000 1.077 173 L CA 1.609 56.492 54.840 0.072 0.000 0.747 173 L CB -0.488 41.594 42.059 0.038 0.000 0.896 173 L HN 0.132 nan 8.230 nan 0.000 0.432 174 K N -0.094 120.327 120.400 0.034 0.000 2.097 174 K HA -0.166 4.165 4.320 0.018 0.000 0.205 174 K C 1.960 178.563 176.600 0.005 0.000 1.050 174 K CA 1.341 57.639 56.287 0.019 0.000 0.938 174 K CB -0.090 32.421 32.500 0.018 0.000 0.718 174 K HN 0.406 nan 8.250 nan 0.000 0.442 175 E N 0.676 120.863 120.200 -0.021 0.000 2.152 175 E HA -0.103 4.258 4.350 0.018 0.000 0.192 175 E C 2.014 178.592 176.600 -0.037 0.000 0.983 175 E CA 0.741 57.104 56.400 -0.062 0.000 0.818 175 E CB -0.034 29.578 29.700 -0.147 0.000 0.758 175 E HN 0.290 nan 8.360 nan 0.000 0.467 176 I N 1.278 121.857 120.570 0.016 0.000 2.315 176 I HA -0.206 3.975 4.170 0.018 0.000 0.248 176 I C 2.529 178.742 176.117 0.159 0.000 1.117 176 I CA 0.703 62.077 61.300 0.124 0.000 1.404 176 I CB -0.216 37.877 38.000 0.154 0.000 1.071 176 I HN 0.058 nan 8.210 nan 0.000 0.419 177 A N 0.711 123.584 122.820 0.089 0.000 1.933 177 A HA -0.248 4.083 4.320 0.018 0.000 0.218 177 A C 2.380 179.997 177.584 0.055 0.000 1.175 177 A CA 1.768 53.854 52.037 0.082 0.000 0.628 177 A CB -0.438 18.590 19.000 0.047 0.000 0.814 177 A HN 0.347 nan 8.150 nan 0.000 0.444 178 K N -0.886 119.522 120.400 0.013 0.000 2.025 178 K HA -0.111 4.220 4.320 0.018 0.000 0.207 178 K C 2.015 178.567 176.600 -0.079 0.000 1.049 178 K CA 1.756 58.030 56.287 -0.021 0.000 0.933 178 K CB -0.347 32.133 32.500 -0.035 0.000 0.714 178 K HN 0.398 nan 8.250 nan 0.000 0.438 179 T N 0.056 114.519 114.554 -0.152 0.000 2.720 179 T HA -0.162 4.199 4.350 0.018 0.000 0.268 179 T C 0.829 175.214 174.700 -0.525 0.000 1.037 179 T CA 1.484 63.355 62.100 -0.382 0.000 1.144 179 T CB -0.231 68.293 68.868 -0.573 0.000 0.864 179 T HN 0.288 nan 8.240 nan 0.000 0.444 180 Y N 1.063 121.359 120.300 -0.007 0.000 2.571 180 Y HA 0.233 4.788 4.550 0.008 0.000 0.275 180 Y C 0.447 176.349 175.900 0.003 0.000 1.179 180 Y CA -1.115 56.984 58.100 -0.001 0.000 1.242 180 Y CB -0.266 38.193 38.460 -0.001 0.000 1.126 180 Y HN 0.110 nan 8.280 nan 0.000 0.524 181 D N -0.208 120.236 120.400 0.073 0.000 2.701 181 D HA -0.165 4.486 4.640 0.018 0.000 0.235 181 D C -0.330 176.019 176.300 0.081 0.000 1.155 181 D CA 0.445 54.482 54.000 0.062 0.000 0.649 181 D CB -1.241 39.588 40.800 0.047 0.000 1.050 181 D HN 0.053 nan 8.370 nan 0.000 0.425 182 V N 0.758 120.728 119.914 0.095 0.000 2.585 182 V HA 0.075 4.205 4.120 0.018 0.000 0.296 182 V C -1.377 174.757 176.094 0.066 0.000 1.035 182 V CA -0.765 61.581 62.300 0.076 0.000 1.084 182 V CB 0.509 32.373 31.823 0.069 0.000 0.953 182 V HN 0.018 nan 8.190 nan 0.000 0.483 183 P HA -0.034 nan 4.420 nan 0.000 0.265 183 P C 0.392 177.750 177.300 0.097 0.000 1.187 183 P CA 0.130 63.279 63.100 0.082 0.000 0.766 183 P CB 0.325 32.063 31.700 0.064 0.000 0.820 184 Y N 3.215 123.523 120.300 0.014 0.000 2.069 184 Y HA -0.351 4.204 4.550 0.009 0.000 0.278 184 Y C 2.443 178.351 175.900 0.012 0.000 1.175 184 Y CA 2.754 60.862 58.100 0.013 0.000 1.134 184 Y CB -0.853 37.613 38.460 0.009 0.000 0.965 184 Y HN 0.440 nan 8.280 nan 0.000 0.498 185 S N -0.249 115.497 115.700 0.078 0.000 2.383 185 S HA -0.213 4.268 4.470 0.018 0.000 0.229 185 S C 1.921 176.472 174.600 -0.081 0.000 1.030 185 S CA 1.386 59.577 58.200 -0.015 0.000 1.002 185 S CB -0.413 62.826 63.200 0.065 0.000 0.829 185 S HN 0.379 nan 8.310 nan 0.000 0.467 186 K N 0.924 121.297 120.400 -0.044 0.000 2.097 186 K HA 0.155 4.486 4.320 0.018 0.000 0.205 186 K C 2.098 178.656 176.600 -0.071 0.000 1.050 186 K CA 0.803 57.065 56.287 -0.042 0.000 0.938 186 K CB -0.900 31.593 32.500 -0.012 0.000 0.718 186 K HN 0.430 nan 8.250 nan 0.000 0.442 187 L N 1.757 122.917 121.223 -0.106 0.000 2.095 187 L HA -0.053 4.298 4.340 0.018 0.000 0.204 187 L C 2.028 178.798 176.870 -0.167 0.000 1.080 187 L CA 1.664 56.437 54.840 -0.112 0.000 0.759 187 L CB -0.288 41.711 42.059 -0.100 0.000 0.914 187 L HN 0.018 nan 8.230 nan 0.000 0.439 188 E N 0.184 120.201 120.200 -0.305 0.000 2.118 188 E HA -0.197 4.164 4.350 0.018 0.000 0.195 188 E C 1.848 178.358 176.600 -0.151 0.000 0.992 188 E CA 1.090 57.310 56.400 -0.300 0.000 0.804 188 E CB -0.475 28.935 29.700 -0.484 0.000 0.741 188 E HN 0.569 nan 8.360 nan 0.000 0.458 189 N N 0.540 119.169 118.700 -0.119 0.000 2.443 189 N HA -0.099 4.652 4.740 0.018 0.000 0.184 189 N C 1.710 177.189 175.510 -0.053 0.000 1.037 189 N CA 1.162 54.170 53.050 -0.069 0.000 0.896 189 N CB -0.136 38.319 38.487 -0.053 0.000 0.959 189 N HN 0.163 nan 8.380 nan 0.000 0.442 190 S N -0.640 115.029 115.700 -0.051 0.000 2.503 190 S HA 0.169 4.650 4.470 0.018 0.000 0.217 190 S C 1.004 175.603 174.600 -0.001 0.000 0.999 190 S CA -0.312 57.874 58.200 -0.023 0.000 0.914 190 S CB 0.060 63.251 63.200 -0.015 0.000 0.782 190 S HN 0.054 nan 8.310 nan 0.000 0.520 191 L N 0.000 121.210 121.223 -0.022 0.000 2.949 191 L HA 0.000 4.351 4.340 0.018 0.000 0.249 191 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 191 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502