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 2z16_1_A DATA FIRST_RESID -2 DATA SEQUENCE SSGMSLLTEV ETYVLSIIPS GPLKAEIAQK LEDVFAGKNT DLEALMEWLK DATA SEQUENCE TRPILSPLTK GILGFVFTLT VPSXXXXXRR RFVQNALNXX XDPNNMDRAV DATA SEQUENCE KLYKKLKREI TFHGAKEVAL SYSTGALASC MGLIYNRMGT VTTEVAFGLV DATA SEQUENCE CATCEQIADS Q 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.608 174.600 0.013 0.000 1.055 -2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 -1 S N 3.056 118.769 115.700 0.022 0.000 2.506 -1 S HA 0.422 4.890 4.470 -0.003 0.000 0.291 -1 S C 0.862 175.458 174.600 -0.008 0.000 1.230 -1 S CA 0.206 58.423 58.200 0.028 0.000 1.107 -1 S CB 0.319 63.566 63.200 0.079 0.000 0.942 -1 S HN 0.548 nan 8.310 nan 0.000 0.502 0 G N 3.136 111.925 108.800 -0.019 0.000 2.636 0 G HA2 0.167 4.125 3.960 -0.003 0.000 0.246 0 G HA3 0.167 4.125 3.960 -0.003 0.000 0.246 0 G C 1.048 175.912 174.900 -0.061 0.000 1.216 0 G CA -0.554 44.527 45.100 -0.031 0.000 0.854 0 G HN 0.622 nan 8.290 nan 0.000 0.572 1 M N 0.886 120.459 119.600 -0.044 0.000 2.374 1 M HA -0.068 4.411 4.480 -0.003 0.000 0.264 1 M C 2.701 178.959 176.300 -0.069 0.000 1.067 1 M CA 0.981 56.253 55.300 -0.047 0.000 1.103 1 M CB -0.772 31.821 32.600 -0.013 0.000 1.402 1 M HN 0.645 nan 8.290 nan 0.000 0.444 2 S N 0.874 116.532 115.700 -0.070 0.000 2.353 2 S HA -0.172 4.296 4.470 -0.003 0.000 0.222 2 S C 1.842 176.353 174.600 -0.148 0.000 1.035 2 S CA 1.448 59.598 58.200 -0.084 0.000 1.025 2 S CB -0.223 62.938 63.200 -0.065 0.000 0.902 2 S HN 0.442 nan 8.310 nan 0.000 0.440 3 L N 1.471 122.582 121.223 -0.187 0.000 2.027 3 L HA 0.115 4.453 4.340 -0.003 0.000 0.206 3 L C 2.226 178.855 176.870 -0.401 0.000 1.074 3 L CA 1.685 56.341 54.840 -0.307 0.000 0.745 3 L CB -0.673 41.249 42.059 -0.228 0.000 0.898 3 L HN 0.402 nan 8.230 nan 0.000 0.433 4 L N -0.567 120.423 121.223 -0.388 0.000 2.042 4 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 4 L C 2.557 179.285 176.870 -0.236 0.000 1.076 4 L CA 1.897 56.398 54.840 -0.566 0.000 0.749 4 L CB -1.265 40.480 42.059 -0.523 0.000 0.893 4 L HN 0.533 nan 8.230 nan 0.000 0.432 5 T N -3.830 110.664 114.554 -0.100 0.000 2.821 5 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 5 T C 1.733 176.420 174.700 -0.022 0.000 1.046 5 T CA 0.792 62.890 62.100 -0.004 0.000 1.139 5 T CB -0.233 68.632 68.868 -0.006 0.000 0.871 5 T HN 0.239 nan 8.240 nan 0.000 0.454 6 E N 0.813 120.958 120.200 -0.092 0.000 2.058 6 E HA -0.101 4.247 4.350 -0.003 0.000 0.194 6 E C 2.441 179.087 176.600 0.078 0.000 0.997 6 E CA 1.222 57.591 56.400 -0.051 0.000 0.801 6 E CB -0.390 29.198 29.700 -0.187 0.000 0.746 6 E HN 0.420 nan 8.360 nan 0.000 0.450 7 V N 1.573 121.445 119.914 -0.071 0.000 2.343 7 V HA -0.256 3.862 4.120 -0.003 0.000 0.247 7 V C 2.167 178.374 176.094 0.188 0.000 1.051 7 V CA 1.838 64.136 62.300 -0.004 0.000 1.036 7 V CB -0.513 31.011 31.823 -0.498 0.000 0.654 7 V HN 0.270 nan 8.190 nan 0.000 0.451 8 E N 0.515 120.851 120.200 0.227 0.000 2.086 8 E HA -0.294 4.054 4.350 -0.003 0.000 0.200 8 E C 2.328 179.001 176.600 0.121 0.000 1.012 8 E CA 2.225 58.752 56.400 0.211 0.000 0.812 8 E CB -0.439 29.369 29.700 0.180 0.000 0.743 8 E HN 0.834 nan 8.360 nan 0.000 0.453 9 T N -1.326 113.272 114.554 0.075 0.000 2.821 9 T HA -0.191 4.158 4.350 -0.003 0.000 0.267 9 T C 1.847 176.536 174.700 -0.017 0.000 1.046 9 T CA 1.058 63.152 62.100 -0.009 0.000 1.139 9 T CB -0.528 68.281 68.868 -0.099 0.000 0.871 9 T HN 0.138 nan 8.240 nan 0.000 0.454 10 Y N 1.352 121.686 120.300 0.057 0.000 2.163 10 Y HA 0.032 4.583 4.550 0.001 0.000 0.288 10 Y C 2.920 178.857 175.900 0.061 0.000 1.136 10 Y CA 0.931 59.072 58.100 0.068 0.000 1.147 10 Y CB -0.639 37.879 38.460 0.097 0.000 0.987 10 Y HN 0.058 nan 8.280 nan 0.000 0.509 11 V N 0.042 120.096 119.914 0.232 0.000 2.343 11 V HA -0.294 3.825 4.120 -0.003 0.000 0.247 11 V C 2.197 178.347 176.094 0.094 0.000 1.051 11 V CA 1.683 64.070 62.300 0.146 0.000 1.036 11 V CB -0.758 31.142 31.823 0.128 0.000 0.654 11 V HN 0.385 nan 8.190 nan 0.000 0.451 12 L N 0.898 122.169 121.223 0.080 0.000 2.275 12 L HA -0.102 4.236 4.340 -0.003 0.000 0.215 12 L C 2.625 179.520 176.870 0.042 0.000 1.119 12 L CA 1.421 56.292 54.840 0.053 0.000 0.790 12 L CB -0.625 41.459 42.059 0.041 0.000 0.919 12 L HN 0.556 nan 8.230 nan 0.000 0.443 13 S N 0.615 116.340 115.700 0.042 0.000 2.469 13 S HA -0.149 4.319 4.470 -0.003 0.000 0.238 13 S C 1.723 176.346 174.600 0.039 0.000 0.998 13 S CA 1.021 59.238 58.200 0.028 0.000 0.957 13 S CB -0.597 62.611 63.200 0.012 0.000 0.764 13 S HN 0.646 nan 8.310 nan 0.000 0.514 14 I N -1.602 118.998 120.570 0.051 0.000 3.883 14 I HA 0.424 4.593 4.170 -0.003 0.000 0.326 14 I C -0.207 175.930 176.117 0.033 0.000 1.283 14 I CA -0.485 60.841 61.300 0.043 0.000 1.161 14 I CB 0.016 38.045 38.000 0.048 0.000 1.012 14 I HN 0.063 nan 8.210 nan 0.000 0.421 15 I N 4.651 125.243 120.570 0.035 0.000 2.342 15 I HA 0.375 4.544 4.170 -0.003 0.000 0.291 15 I C -2.131 174.002 176.117 0.026 0.000 1.010 15 I CA -1.894 59.425 61.300 0.033 0.000 1.308 15 I CB 0.374 38.400 38.000 0.043 0.000 1.400 15 I HN -0.041 nan 8.210 nan 0.000 0.488 16 P HA 0.072 nan 4.420 nan 0.000 0.268 16 P C -0.092 177.220 177.300 0.020 0.000 1.205 16 P CA -0.127 62.983 63.100 0.017 0.000 0.771 16 P CB 0.573 32.280 31.700 0.011 0.000 0.858 17 S N 0.592 116.302 115.700 0.017 0.000 2.573 17 S HA 0.510 4.978 4.470 -0.003 0.000 0.277 17 S C 0.743 175.355 174.600 0.019 0.000 1.346 17 S CA 1.062 59.273 58.200 0.018 0.000 1.034 17 S CB 0.005 63.213 63.200 0.014 0.000 0.879 17 S HN 0.964 nan 8.310 nan 0.000 0.528 18 G N 2.091 110.905 108.800 0.023 0.000 2.368 18 G HA2 0.177 4.136 3.960 -0.003 0.000 0.302 18 G HA3 0.177 4.136 3.960 -0.003 0.000 0.302 18 G C -2.756 172.164 174.900 0.033 0.000 1.329 18 G CA -0.595 44.519 45.100 0.024 0.000 0.935 18 G HN 0.386 nan 8.290 nan 0.000 0.590 19 P HA -0.062 nan 4.420 nan 0.000 0.218 19 P C 2.115 179.456 177.300 0.070 0.000 1.148 19 P CA 0.764 63.891 63.100 0.046 0.000 0.822 19 P CB 0.306 32.030 31.700 0.039 0.000 0.784 20 L N 0.009 121.272 121.223 0.067 0.000 2.012 20 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 20 L C 2.725 179.669 176.870 0.123 0.000 1.073 20 L CA 1.966 56.862 54.840 0.094 0.000 0.748 20 L CB -0.509 41.576 42.059 0.044 0.000 0.891 20 L HN -0.034 nan 8.230 nan 0.000 0.431 21 K N -0.287 120.164 120.400 0.084 0.000 2.063 21 K HA -0.209 4.109 4.320 -0.003 0.000 0.208 21 K C 1.968 178.618 176.600 0.083 0.000 1.048 21 K CA 1.430 57.766 56.287 0.082 0.000 0.928 21 K CB -0.103 32.428 32.500 0.053 0.000 0.713 21 K HN 0.410 nan 8.250 nan 0.000 0.442 22 A N 1.240 124.101 122.820 0.070 0.000 1.933 22 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 22 A C 1.853 179.476 177.584 0.066 0.000 1.175 22 A CA 1.698 53.768 52.037 0.056 0.000 0.628 22 A CB -0.439 18.587 19.000 0.043 0.000 0.814 22 A HN 0.470 nan 8.150 nan 0.000 0.444 23 E N -0.440 119.826 120.200 0.111 0.000 2.072 23 E HA -0.142 4.207 4.350 -0.003 0.000 0.191 23 E C 1.901 178.578 176.600 0.129 0.000 0.985 23 E CA 1.206 57.686 56.400 0.133 0.000 0.801 23 E CB -0.277 29.584 29.700 0.268 0.000 0.750 23 E HN 0.708 nan 8.360 nan 0.000 0.452 24 I N 1.226 121.939 120.570 0.238 0.000 2.226 24 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 24 I C 2.584 178.759 176.117 0.097 0.000 1.100 24 I CA 0.961 62.407 61.300 0.245 0.000 1.374 24 I CB -0.332 37.830 38.000 0.269 0.000 1.057 24 I HN 0.069 nan 8.210 nan 0.000 0.413 25 A N 0.202 123.059 122.820 0.062 0.000 1.883 25 A HA -0.327 3.991 4.320 -0.003 0.000 0.217 25 A C 2.255 179.826 177.584 -0.021 0.000 1.186 25 A CA 2.247 54.294 52.037 0.016 0.000 0.624 25 A CB -0.707 18.307 19.000 0.022 0.000 0.822 25 A HN 0.423 nan 8.150 nan 0.000 0.444 26 Q N -0.010 119.775 119.800 -0.025 0.000 2.084 26 Q HA -0.124 4.215 4.340 -0.003 0.000 0.202 26 Q C 1.993 177.926 176.000 -0.111 0.000 0.978 26 Q CA 2.158 57.925 55.803 -0.060 0.000 0.844 26 Q CB -0.272 28.430 28.738 -0.058 0.000 0.898 26 Q HN 0.671 nan 8.270 nan 0.000 0.426 27 K N -0.279 120.032 120.400 -0.149 0.000 2.057 27 K HA -0.113 4.206 4.320 -0.003 0.000 0.207 27 K C 2.153 178.655 176.600 -0.164 0.000 1.049 27 K CA 1.312 57.461 56.287 -0.230 0.000 0.931 27 K CB -0.256 32.024 32.500 -0.367 0.000 0.714 27 K HN 0.260 nan 8.250 nan 0.000 0.440 28 L N 0.914 122.076 121.223 -0.101 0.000 2.012 28 L HA -0.226 4.113 4.340 -0.003 0.000 0.210 28 L C 2.637 179.247 176.870 -0.433 0.000 1.073 28 L CA 1.384 56.033 54.840 -0.318 0.000 0.748 28 L CB -0.361 41.496 42.059 -0.336 0.000 0.891 28 L HN 0.316 nan 8.230 nan 0.000 0.431 29 E N 0.075 120.163 120.200 -0.186 0.000 2.085 29 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 29 E C 1.663 178.244 176.600 -0.032 0.000 0.994 29 E CA 1.631 57.995 56.400 -0.060 0.000 0.801 29 E CB 0.125 29.809 29.700 -0.025 0.000 0.743 29 E HN 0.420 nan 8.360 nan 0.000 0.453 30 D N -0.150 120.201 120.400 -0.080 0.000 2.117 30 D HA -0.131 4.508 4.640 -0.003 0.000 0.197 30 D C 2.055 178.327 176.300 -0.046 0.000 0.987 30 D CA 0.981 54.939 54.000 -0.070 0.000 0.829 30 D CB -0.168 40.559 40.800 -0.121 0.000 0.961 30 D HN 0.112 nan 8.370 nan 0.000 0.460 31 V N 0.923 120.786 119.914 -0.083 0.000 2.307 31 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 31 V C 2.215 178.439 176.094 0.217 0.000 1.045 31 V CA 1.118 63.417 62.300 -0.002 0.000 1.024 31 V CB -0.486 31.306 31.823 -0.051 0.000 0.651 31 V HN 0.060 nan 8.190 nan 0.000 0.449 32 F N 0.906 120.899 119.950 0.072 0.000 2.216 32 F HA -0.036 4.486 4.527 -0.007 0.000 0.300 32 F C 2.408 178.232 175.800 0.039 0.000 1.085 32 F CA 0.855 58.896 58.000 0.069 0.000 1.326 32 F CB -1.362 37.669 39.000 0.052 0.000 1.027 32 F HN 0.164 nan 8.300 nan 0.000 0.497 33 A N -0.625 122.319 122.820 0.207 0.000 2.119 33 A HA 0.350 4.668 4.320 -0.003 0.000 0.216 33 A C 1.962 179.591 177.584 0.075 0.000 1.152 33 A CA 1.003 53.105 52.037 0.108 0.000 0.708 33 A CB -1.016 18.024 19.000 0.066 0.000 0.805 33 A HN 0.615 nan 8.150 nan 0.000 0.460 34 G N -2.847 106.001 108.800 0.081 0.000 2.142 34 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.225 34 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.225 34 G C 0.655 175.565 174.900 0.017 0.000 1.015 34 G CA 1.041 46.170 45.100 0.049 0.000 0.716 34 G HN 1.274 nan 8.290 nan 0.000 0.508 35 K N -0.950 119.451 120.400 0.002 0.000 2.358 35 K HA 0.531 4.850 4.320 -0.003 0.000 0.197 35 K C 0.511 177.082 176.600 -0.048 0.000 1.025 35 K CA 0.895 57.169 56.287 -0.022 0.000 1.104 35 K CB 0.351 32.836 32.500 -0.025 0.000 0.855 35 K HN 0.803 nan 8.250 nan 0.000 0.531 36 N N -0.067 118.600 118.700 -0.055 0.000 2.542 36 N HA 0.085 4.824 4.740 -0.003 0.000 0.288 36 N C -0.239 175.226 175.510 -0.075 0.000 1.115 36 N CA 0.338 53.334 53.050 -0.089 0.000 0.924 36 N CB 1.844 40.238 38.487 -0.154 0.000 1.526 36 N HN 0.072 nan 8.380 nan 0.000 0.515 37 T N -1.297 113.222 114.554 -0.057 0.000 3.132 37 T HA 0.184 4.533 4.350 -0.003 0.000 0.274 37 T C 0.035 174.711 174.700 -0.040 0.000 1.011 37 T CA -0.311 61.767 62.100 -0.036 0.000 0.899 37 T CB -0.028 68.831 68.868 -0.015 0.000 1.089 37 T HN 0.243 nan 8.240 nan 0.000 0.543 38 D N 1.700 122.061 120.400 -0.065 0.000 2.483 38 D HA 0.192 4.831 4.640 -0.003 0.000 0.220 38 D C 1.047 177.315 176.300 -0.052 0.000 1.173 38 D CA -0.690 53.279 54.000 -0.051 0.000 0.964 38 D CB 0.487 41.252 40.800 -0.058 0.000 1.046 38 D HN 0.106 nan 8.370 nan 0.000 0.517 39 L N 3.977 125.192 121.223 -0.014 0.000 2.093 39 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 39 L C 2.260 179.170 176.870 0.067 0.000 1.085 39 L CA 2.436 57.291 54.840 0.025 0.000 0.755 39 L CB -0.744 41.351 42.059 0.060 0.000 0.904 39 L HN 0.466 nan 8.230 nan 0.000 0.435 40 E N -0.364 119.871 120.200 0.058 0.000 2.038 40 E HA -0.213 4.136 4.350 -0.003 0.000 0.195 40 E C 2.240 178.888 176.600 0.079 0.000 1.000 40 E CA 1.806 58.253 56.400 0.077 0.000 0.803 40 E CB -1.324 28.408 29.700 0.053 0.000 0.750 40 E HN 0.692 nan 8.360 nan 0.000 0.448 41 A N 0.157 123.003 122.820 0.043 0.000 1.933 41 A HA 0.077 4.395 4.320 -0.003 0.000 0.218 41 A C 2.545 180.177 177.584 0.080 0.000 1.175 41 A CA 1.477 53.542 52.037 0.046 0.000 0.628 41 A CB -0.391 18.607 19.000 -0.003 0.000 0.814 41 A HN 0.456 nan 8.150 nan 0.000 0.444 42 L N -1.092 120.140 121.223 0.016 0.000 2.046 42 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 42 L C 2.798 179.836 176.870 0.280 0.000 1.077 42 L CA 1.144 55.989 54.840 0.009 0.000 0.747 42 L CB -0.421 41.459 42.059 -0.298 0.000 0.896 42 L HN 0.324 nan 8.230 nan 0.000 0.432 43 M N -0.789 118.978 119.600 0.279 0.000 2.132 43 M HA -0.207 4.272 4.480 -0.003 0.000 0.263 43 M C 2.187 178.616 176.300 0.215 0.000 1.065 43 M CA 1.521 57.054 55.300 0.388 0.000 1.122 43 M CB -1.048 31.795 32.600 0.406 0.000 1.365 43 M HN 0.295 nan 8.290 nan 0.000 0.411 44 E N -0.993 119.293 120.200 0.144 0.000 2.077 44 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 44 E C 2.032 178.672 176.600 0.068 0.000 0.989 44 E CA 1.292 57.722 56.400 0.049 0.000 0.800 44 E CB -0.198 29.540 29.700 0.063 0.000 0.746 44 E HN 0.538 nan 8.360 nan 0.000 0.452 45 W N 1.339 122.633 121.300 -0.011 0.000 2.333 45 W HA -0.202 4.456 4.660 -0.003 0.000 0.316 45 W C 1.983 178.513 176.519 0.018 0.000 1.215 45 W CA 1.568 58.914 57.345 0.001 0.000 1.278 45 W CB -0.507 28.959 29.460 0.010 0.000 1.154 45 W HN 0.066 nan 8.180 nan 0.000 0.486 46 L N 0.725 122.100 121.223 0.252 0.000 1.989 46 L HA -0.297 4.042 4.340 -0.003 0.000 0.211 46 L C 2.705 179.478 176.870 -0.161 0.000 1.071 46 L CA 2.199 57.110 54.840 0.118 0.000 0.749 46 L CB -0.914 41.428 42.059 0.471 0.000 0.890 46 L HN -0.014 nan 8.230 nan 0.000 0.431 47 K N -0.547 119.620 120.400 -0.388 0.000 2.103 47 K HA -0.204 4.114 4.320 -0.003 0.000 0.207 47 K C 1.709 178.080 176.600 -0.380 0.000 1.048 47 K CA 1.942 57.802 56.287 -0.712 0.000 0.930 47 K CB -0.037 31.890 32.500 -0.956 0.000 0.716 47 K HN 0.464 nan 8.250 nan 0.000 0.444 48 T N -1.137 113.235 114.554 -0.303 0.000 3.107 48 T HA 0.177 4.525 4.350 -0.003 0.000 0.249 48 T C 0.483 175.010 174.700 -0.288 0.000 1.096 48 T CA -0.436 61.516 62.100 -0.248 0.000 1.012 48 T CB 0.053 68.809 68.868 -0.186 0.000 0.977 48 T HN -0.069 nan 8.240 nan 0.000 0.527 49 R N 3.372 123.645 120.500 -0.377 0.000 2.442 49 R HA 0.374 4.712 4.340 -0.003 0.000 0.291 49 R C -2.193 173.970 176.300 -0.228 0.000 1.069 49 R CA -2.475 53.386 56.100 -0.399 0.000 1.022 49 R CB 0.002 29.983 30.300 -0.531 0.000 0.976 49 R HN 0.353 nan 8.270 nan 0.000 0.443 50 P HA 0.270 nan 4.420 nan 0.000 0.279 50 P C 0.706 177.952 177.300 -0.090 0.000 1.282 50 P CA -0.458 62.575 63.100 -0.112 0.000 0.788 50 P CB 0.909 32.556 31.700 -0.088 0.000 1.139 51 I N -4.548 115.988 120.570 -0.058 0.000 4.407 51 I HA -0.342 3.827 4.170 -0.003 0.000 0.066 51 I C 0.596 176.695 176.117 -0.031 0.000 0.591 51 I CA 0.997 62.274 61.300 -0.038 0.000 1.050 51 I CB -1.608 36.373 38.000 -0.031 0.000 0.939 51 I HN 0.259 nan 8.210 nan 0.000 0.169 52 L N 3.104 124.303 121.223 -0.040 0.000 2.490 52 L HA 0.128 4.466 4.340 -0.003 0.000 0.274 52 L C 1.122 177.986 176.870 -0.010 0.000 1.201 52 L CA 0.394 55.222 54.840 -0.021 0.000 0.869 52 L CB 0.426 42.471 42.059 -0.023 0.000 1.123 52 L HN 0.436 nan 8.230 nan 0.000 0.484 53 S N 2.783 118.483 115.700 0.000 0.000 2.585 53 S HA 0.205 4.673 4.470 -0.003 0.000 0.273 53 S C -1.733 172.876 174.600 0.014 0.000 1.339 53 S CA -1.151 57.051 58.200 0.004 0.000 1.028 53 S CB 1.090 64.292 63.200 0.002 0.000 0.906 53 S HN 0.419 nan 8.310 nan 0.000 0.528 54 P HA -0.151 nan 4.420 nan 0.000 0.216 54 P C 1.676 178.983 177.300 0.012 0.000 1.157 54 P CA 0.896 64.015 63.100 0.032 0.000 0.880 54 P CB -0.041 31.671 31.700 0.020 0.000 0.791 55 L N -1.380 119.837 121.223 -0.009 0.000 2.083 55 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 55 L C 2.066 178.922 176.870 -0.025 0.000 1.083 55 L CA 1.908 56.730 54.840 -0.030 0.000 0.752 55 L CB -1.169 40.872 42.059 -0.031 0.000 0.899 55 L HN -0.023 nan 8.230 nan 0.000 0.433 56 T N -0.188 114.364 114.554 -0.003 0.000 2.720 56 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 56 T C 1.851 176.559 174.700 0.013 0.000 1.037 56 T CA 1.790 63.893 62.100 0.006 0.000 1.144 56 T CB -0.124 68.753 68.868 0.015 0.000 0.864 56 T HN 0.354 nan 8.240 nan 0.000 0.444 57 K N 0.395 120.820 120.400 0.042 0.000 2.097 57 K HA -0.035 4.283 4.320 -0.003 0.000 0.206 57 K C 2.618 179.234 176.600 0.028 0.000 1.049 57 K CA 1.180 57.531 56.287 0.108 0.000 0.933 57 K CB -0.473 32.164 32.500 0.228 0.000 0.717 57 K HN 0.379 nan 8.250 nan 0.000 0.442 58 G N 1.560 110.323 108.800 -0.062 0.000 2.418 58 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 58 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 58 G C 1.516 176.347 174.900 -0.116 0.000 1.158 58 G CA 0.686 45.678 45.100 -0.180 0.000 0.771 58 G HN 0.133 nan 8.290 nan 0.000 0.545 59 I N 0.221 120.753 120.570 -0.064 0.000 2.179 59 I HA -0.131 4.038 4.170 -0.003 0.000 0.242 59 I C 2.748 178.874 176.117 0.014 0.000 1.088 59 I CA 0.685 61.978 61.300 -0.010 0.000 1.357 59 I CB -0.220 37.775 38.000 -0.009 0.000 1.051 59 I HN 0.123 nan 8.210 nan 0.000 0.409 60 L N 0.355 121.533 121.223 -0.074 0.000 2.046 60 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 60 L C 2.659 179.316 176.870 -0.356 0.000 1.077 60 L CA 1.692 56.359 54.840 -0.288 0.000 0.747 60 L CB -1.064 40.855 42.059 -0.234 0.000 0.896 60 L HN 0.331 nan 8.230 nan 0.000 0.432 61 G N -0.741 108.015 108.800 -0.072 0.000 2.418 61 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.217 61 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.217 61 G C 1.506 176.484 174.900 0.130 0.000 1.158 61 G CA 0.597 45.734 45.100 0.063 0.000 0.771 61 G HN 0.310 nan 8.290 nan 0.000 0.545 62 F N 1.009 120.922 119.950 -0.061 0.000 2.102 62 F HA -0.100 4.424 4.527 -0.004 0.000 0.298 62 F C 2.720 178.605 175.800 0.142 0.000 1.105 62 F CA 1.506 59.547 58.000 0.067 0.000 1.239 62 F CB -0.145 38.850 39.000 -0.008 0.000 0.991 62 F HN 0.007 nan 8.300 nan 0.000 0.474 63 V N -0.011 120.034 119.914 0.219 0.000 2.343 63 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 63 V C 2.262 178.539 176.094 0.305 0.000 1.051 63 V CA 1.769 64.227 62.300 0.264 0.000 1.036 63 V CB -0.835 31.153 31.823 0.274 0.000 0.654 63 V HN 0.253 nan 8.190 nan 0.000 0.451 64 F N 1.087 121.165 119.950 0.213 0.000 2.069 64 F HA -0.183 4.341 4.527 -0.004 0.000 0.298 64 F C 2.704 178.569 175.800 0.109 0.000 1.113 64 F CA 1.897 59.996 58.000 0.164 0.000 1.214 64 F CB -1.877 37.210 39.000 0.145 0.000 0.978 64 F HN 0.122 nan 8.300 nan 0.000 0.474 65 T N 0.714 115.433 114.554 0.275 0.000 2.759 65 T HA -0.208 4.140 4.350 -0.003 0.000 0.269 65 T C 2.065 176.745 174.700 -0.033 0.000 1.042 65 T CA 1.262 63.428 62.100 0.110 0.000 1.140 65 T CB -0.622 68.328 68.868 0.135 0.000 0.864 65 T HN 0.065 nan 8.240 nan 0.000 0.455 66 L N 1.551 122.703 121.223 -0.118 0.000 2.093 66 L HA -0.019 4.319 4.340 -0.003 0.000 0.208 66 L C 2.510 179.348 176.870 -0.053 0.000 1.085 66 L CA 1.782 56.488 54.840 -0.223 0.000 0.755 66 L CB -0.785 41.027 42.059 -0.412 0.000 0.904 66 L HN 0.413 nan 8.230 nan 0.000 0.435 67 T N -4.827 109.810 114.554 0.139 0.000 3.044 67 T HA 0.206 4.555 4.350 -0.003 0.000 0.250 67 T C 0.569 175.367 174.700 0.164 0.000 1.081 67 T CA -0.126 62.107 62.100 0.221 0.000 1.040 67 T CB -0.206 68.955 68.868 0.489 0.000 0.962 67 T HN -0.052 nan 8.240 nan 0.000 0.506 68 V N 3.750 123.738 119.914 0.123 0.000 2.407 68 V HA 0.262 4.380 4.120 -0.003 0.000 0.278 68 V C -1.133 174.978 176.094 0.029 0.000 1.037 68 V CA -1.695 60.648 62.300 0.072 0.000 0.900 68 V CB 1.309 33.169 31.823 0.062 0.000 0.983 68 V HN 0.116 nan 8.190 nan 0.000 0.459 69 P HA -0.157 nan 4.420 nan 0.000 0.210 69 P C 0.431 177.723 177.300 -0.014 0.000 1.151 69 P CA 1.719 64.819 63.100 -0.001 0.000 0.949 69 P CB 0.137 31.838 31.700 0.001 0.000 0.786 77 R N 2.395 123.077 120.500 0.304 0.000 2.210 77 R HA 0.175 4.513 4.340 -0.003 0.000 0.338 77 R C 0.925 177.297 176.300 0.121 0.000 1.062 77 R CA -0.123 56.115 56.100 0.231 0.000 0.902 77 R CB 1.216 31.670 30.300 0.257 0.000 1.050 77 R HN 0.085 nan 8.270 nan 0.000 0.461 78 R N 3.049 123.644 120.500 0.157 0.000 2.105 78 R HA -0.176 4.163 4.340 -0.003 0.000 0.239 78 R C 1.858 178.205 176.300 0.080 0.000 1.135 78 R CA 1.809 57.974 56.100 0.108 0.000 0.967 78 R CB -0.406 29.965 30.300 0.119 0.000 0.861 78 R HN 0.646 nan 8.270 nan 0.000 0.442 79 F N -1.420 118.535 119.950 0.008 0.000 2.259 79 F HA 0.019 4.544 4.527 -0.003 0.000 0.298 79 F C 1.579 177.348 175.800 -0.051 0.000 1.088 79 F CA 0.640 58.632 58.000 -0.014 0.000 1.358 79 F CB -0.842 38.157 39.000 -0.002 0.000 1.040 79 F HN -0.184 nan 8.300 nan 0.000 0.505 80 V N 0.802 120.082 119.914 -1.058 0.000 2.270 80 V HA -0.243 3.876 4.120 -0.003 0.000 0.245 80 V C 2.706 178.472 176.094 -0.546 0.000 1.043 80 V CA 2.065 63.794 62.300 -0.952 0.000 1.014 80 V CB -0.813 30.364 31.823 -1.076 0.000 0.645 80 V HN 0.362 nan 8.190 nan 0.000 0.447 81 Q N 0.023 119.588 119.800 -0.392 0.000 2.084 81 Q HA -0.179 4.160 4.340 -0.003 0.000 0.202 81 Q C 2.231 178.151 176.000 -0.133 0.000 0.978 81 Q CA 1.438 57.118 55.803 -0.204 0.000 0.844 81 Q CB -0.590 28.114 28.738 -0.057 0.000 0.898 81 Q HN 0.620 nan 8.270 nan 0.000 0.426 82 N N 0.437 119.080 118.700 -0.095 0.000 2.166 82 N HA -0.116 4.623 4.740 -0.003 0.000 0.186 82 N C 1.604 177.081 175.510 -0.054 0.000 1.019 82 N CA 1.301 54.325 53.050 -0.043 0.000 0.856 82 N CB -0.187 38.306 38.487 0.010 0.000 0.993 82 N HN 0.229 nan 8.380 nan 0.000 0.426 83 A N 0.753 123.520 122.820 -0.088 0.000 1.969 83 A HA -0.004 4.315 4.320 -0.003 0.000 0.218 83 A C 2.280 179.803 177.584 -0.102 0.000 1.169 83 A CA 0.849 52.838 52.037 -0.079 0.000 0.635 83 A CB -0.418 18.525 19.000 -0.095 0.000 0.810 83 A HN 0.213 nan 8.150 nan 0.000 0.445 84 L N -0.933 120.202 121.223 -0.146 0.000 2.307 84 L HA 0.074 4.413 4.340 -0.003 0.000 0.211 84 L C 1.855 178.661 176.870 -0.106 0.000 1.099 84 L CA 0.283 55.035 54.840 -0.146 0.000 0.816 84 L CB -1.009 40.929 42.059 -0.203 0.000 0.952 84 L HN 0.564 nan 8.230 nan 0.000 0.455 90 P HA -0.149 nan 4.420 nan 0.000 0.215 90 P C 1.585 178.888 177.300 0.006 0.000 1.153 90 P CA 2.711 65.812 63.100 0.001 0.000 0.853 90 P CB -0.659 31.041 31.700 0.001 0.000 0.788 91 N N 0.589 119.292 118.700 0.006 0.000 2.166 91 N HA -0.175 4.563 4.740 -0.003 0.000 0.186 91 N C 1.751 177.274 175.510 0.021 0.000 1.019 91 N CA 1.542 54.599 53.050 0.011 0.000 0.856 91 N CB -1.430 37.061 38.487 0.006 0.000 0.993 91 N HN 0.195 nan 8.380 nan 0.000 0.426 92 N N 0.090 118.800 118.700 0.017 0.000 2.142 92 N HA -0.031 4.707 4.740 -0.003 0.000 0.186 92 N C 1.851 177.375 175.510 0.024 0.000 1.023 92 N CA 1.180 54.245 53.050 0.026 0.000 0.852 92 N CB -0.304 38.189 38.487 0.010 0.000 0.998 92 N HN 0.554 nan 8.380 nan 0.000 0.424 93 M N 0.669 120.274 119.600 0.008 0.000 2.117 93 M HA -0.138 4.340 4.480 -0.003 0.000 0.262 93 M C 1.027 177.337 176.300 0.015 0.000 1.065 93 M CA 1.323 56.623 55.300 0.001 0.000 1.114 93 M CB -0.224 32.372 32.600 -0.006 0.000 1.361 93 M HN -0.039 nan 8.290 nan 0.000 0.408 94 D N -0.054 120.361 120.400 0.025 0.000 2.178 94 D HA -0.089 4.550 4.640 -0.003 0.000 0.202 94 D C 2.030 178.367 176.300 0.061 0.000 0.974 94 D CA 1.035 55.056 54.000 0.035 0.000 0.841 94 D CB -0.239 40.578 40.800 0.028 0.000 0.953 94 D HN 0.308 nan 8.370 nan 0.000 0.478 95 R N 0.424 120.976 120.500 0.087 0.000 2.193 95 R HA 0.133 4.471 4.340 -0.003 0.000 0.213 95 R C 2.101 178.490 176.300 0.149 0.000 1.055 95 R CA 0.709 56.912 56.100 0.171 0.000 0.995 95 R CB -0.082 30.359 30.300 0.235 0.000 0.893 95 R HN 0.079 nan 8.270 nan 0.000 0.459 96 A N 0.895 123.752 122.820 0.061 0.000 1.933 96 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 96 A C 2.309 179.903 177.584 0.016 0.000 1.175 96 A CA 1.257 53.288 52.037 -0.010 0.000 0.628 96 A CB -0.409 18.571 19.000 -0.033 0.000 0.814 96 A HN 0.087 nan 8.150 nan 0.000 0.444 97 V N 0.090 120.035 119.914 0.051 0.000 2.358 97 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 97 V C 2.444 178.602 176.094 0.106 0.000 1.047 97 V CA 2.293 64.652 62.300 0.099 0.000 1.035 97 V CB -0.610 31.259 31.823 0.076 0.000 0.658 97 V HN 0.545 nan 8.190 nan 0.000 0.452 98 K N -0.376 120.075 120.400 0.084 0.000 2.057 98 K HA -0.179 4.140 4.320 -0.003 0.000 0.207 98 K C 2.115 178.735 176.600 0.033 0.000 1.049 98 K CA 1.444 57.780 56.287 0.083 0.000 0.931 98 K CB -0.394 32.189 32.500 0.139 0.000 0.714 98 K HN 0.286 nan 8.250 nan 0.000 0.440 99 L N 0.588 121.771 121.223 -0.067 0.000 2.017 99 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 99 L C 2.259 179.048 176.870 -0.135 0.000 1.073 99 L CA 1.666 56.314 54.840 -0.321 0.000 0.745 99 L CB -0.829 40.757 42.059 -0.788 0.000 0.894 99 L HN 0.158 nan 8.230 nan 0.000 0.432 100 Y N 0.734 120.938 120.300 -0.160 0.000 2.114 100 Y HA -0.326 4.222 4.550 -0.003 0.000 0.282 100 Y C 2.646 178.504 175.900 -0.070 0.000 1.165 100 Y CA 2.576 60.613 58.100 -0.104 0.000 1.148 100 Y CB -0.736 37.681 38.460 -0.070 0.000 0.972 100 Y HN 0.078 nan 8.280 nan 0.000 0.504 101 K N 0.421 120.700 120.400 -0.202 0.000 2.063 101 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 101 K C 2.098 178.579 176.600 -0.197 0.000 1.048 101 K CA 1.835 57.969 56.287 -0.254 0.000 0.928 101 K CB -0.419 32.024 32.500 -0.095 0.000 0.713 101 K HN 0.518 nan 8.250 nan 0.000 0.442 102 K N 0.241 120.566 120.400 -0.124 0.000 2.057 102 K HA 0.034 4.353 4.320 -0.003 0.000 0.207 102 K C 2.229 178.760 176.600 -0.115 0.000 1.049 102 K CA 1.483 57.716 56.287 -0.090 0.000 0.931 102 K CB -0.298 32.175 32.500 -0.046 0.000 0.714 102 K HN 0.160 nan 8.250 nan 0.000 0.440 103 L N 1.092 122.228 121.223 -0.144 0.000 2.131 103 L HA -0.180 4.159 4.340 -0.003 0.000 0.210 103 L C 2.143 178.926 176.870 -0.146 0.000 1.092 103 L CA 1.211 55.977 54.840 -0.124 0.000 0.759 103 L CB -0.363 41.644 42.059 -0.087 0.000 0.903 103 L HN 0.159 nan 8.230 nan 0.000 0.435 104 K N 0.083 120.330 120.400 -0.255 0.000 2.211 104 K HA -0.164 4.155 4.320 -0.003 0.000 0.204 104 K C 2.025 178.542 176.600 -0.139 0.000 1.047 104 K CA 1.189 57.330 56.287 -0.244 0.000 0.935 104 K CB -0.065 32.211 32.500 -0.373 0.000 0.728 104 K HN 0.342 nan 8.250 nan 0.000 0.452 105 R N 0.331 120.761 120.500 -0.117 0.000 2.280 105 R HA 0.068 4.406 4.340 -0.003 0.000 0.195 105 R C 0.222 176.493 176.300 -0.049 0.000 0.935 105 R CA 0.148 56.204 56.100 -0.073 0.000 1.033 105 R CB 0.356 30.618 30.300 -0.064 0.000 0.964 105 R HN 0.107 nan 8.270 nan 0.000 0.489 106 E N 0.444 120.613 120.200 -0.052 0.000 2.345 106 E HA 0.106 4.454 4.350 -0.003 0.000 0.259 106 E C 0.939 177.528 176.600 -0.019 0.000 1.117 106 E CA -0.080 56.302 56.400 -0.030 0.000 0.913 106 E CB 1.209 30.889 29.700 -0.034 0.000 1.057 106 E HN -0.073 nan 8.360 nan 0.000 0.432 107 I N -0.320 120.251 120.570 0.002 0.000 4.033 107 I HA -0.044 4.124 4.170 -0.003 0.000 0.296 107 I C 1.210 177.350 176.117 0.039 0.000 1.210 107 I CA 0.666 61.975 61.300 0.015 0.000 1.341 107 I CB -0.243 37.768 38.000 0.018 0.000 1.369 107 I HN 0.455 nan 8.210 nan 0.000 0.453 108 T N -2.439 112.149 114.554 0.057 0.000 2.944 108 T HA 0.294 4.643 4.350 -0.003 0.000 0.284 108 T C 0.922 175.693 174.700 0.119 0.000 1.010 108 T CA -0.493 61.672 62.100 0.108 0.000 1.025 108 T CB 1.816 70.765 68.868 0.135 0.000 1.079 108 T HN 0.074 nan 8.240 nan 0.000 0.516 109 F N 1.011 120.959 119.950 -0.005 0.000 2.069 109 F HA -0.162 4.367 4.527 0.004 0.000 0.298 109 F C 2.489 178.204 175.800 -0.142 0.000 1.113 109 F CA 1.841 59.789 58.000 -0.087 0.000 1.214 109 F CB -0.339 38.567 39.000 -0.156 0.000 0.978 109 F HN 0.720 nan 8.300 nan 0.000 0.474 110 H N -0.546 118.616 119.070 0.154 0.000 2.470 110 H HA 0.067 4.619 4.556 -0.006 0.000 0.289 110 H C 2.466 177.775 175.328 -0.032 0.000 1.033 110 H CA 1.012 57.081 56.048 0.034 0.000 1.331 110 H CB -0.887 28.969 29.762 0.156 0.000 1.414 110 H HN 0.470 nan 8.280 nan 0.000 0.545 111 G N 0.629 109.488 108.800 0.098 0.000 2.418 111 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.217 111 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.217 111 G C 1.966 176.852 174.900 -0.023 0.000 1.158 111 G CA 1.046 46.170 45.100 0.039 0.000 0.771 111 G HN 0.469 nan 8.290 nan 0.000 0.545 112 A N 0.506 123.278 122.820 -0.079 0.000 1.898 112 A HA 0.074 4.392 4.320 -0.003 0.000 0.216 112 A C 2.212 179.690 177.584 -0.177 0.000 1.181 112 A CA 2.031 53.990 52.037 -0.129 0.000 0.620 112 A CB -0.394 18.516 19.000 -0.150 0.000 0.819 112 A HN 0.370 nan 8.150 nan 0.000 0.442 113 K N -0.456 119.774 120.400 -0.283 0.000 2.032 113 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 113 K C 2.074 178.609 176.600 -0.108 0.000 1.048 113 K CA 1.784 57.898 56.287 -0.289 0.000 0.927 113 K CB -0.120 32.107 32.500 -0.454 0.000 0.712 113 K HN 0.438 nan 8.250 nan 0.000 0.441 114 E N 0.173 120.349 120.200 -0.040 0.000 2.058 114 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 114 E C 1.736 178.350 176.600 0.024 0.000 0.997 114 E CA 1.612 58.020 56.400 0.013 0.000 0.801 114 E CB -0.156 29.564 29.700 0.034 0.000 0.746 114 E HN 0.125 nan 8.360 nan 0.000 0.450 115 V N 0.750 120.672 119.914 0.013 0.000 2.295 115 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 115 V C 2.378 178.534 176.094 0.103 0.000 1.049 115 V CA 1.944 64.277 62.300 0.055 0.000 1.024 115 V CB -0.999 30.830 31.823 0.009 0.000 0.648 115 V HN 0.474 nan 8.190 nan 0.000 0.447 116 A N -0.457 122.360 122.820 -0.005 0.000 1.930 116 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 116 A C 2.168 179.812 177.584 0.100 0.000 1.175 116 A CA 1.521 53.545 52.037 -0.022 0.000 0.627 116 A CB -0.566 18.360 19.000 -0.123 0.000 0.815 116 A HN 0.511 nan 8.150 nan 0.000 0.443 117 L N 0.724 121.981 121.223 0.056 0.000 2.353 117 L HA -0.137 4.201 4.340 -0.003 0.000 0.220 117 L C 2.465 179.383 176.870 0.080 0.000 1.133 117 L CA 1.268 56.141 54.840 0.054 0.000 0.798 117 L CB -0.275 41.802 42.059 0.029 0.000 0.922 117 L HN 0.602 nan 8.230 nan 0.000 0.445 118 S N -2.131 113.641 115.700 0.121 0.000 2.593 118 S HA 0.034 4.503 4.470 -0.003 0.000 0.217 118 S C 0.293 174.856 174.600 -0.063 0.000 0.966 118 S CA -0.319 57.896 58.200 0.025 0.000 0.914 118 S CB -0.200 62.986 63.200 -0.024 0.000 0.776 118 S HN 0.202 nan 8.310 nan 0.000 0.523 119 Y N 2.454 122.740 120.300 -0.023 0.000 2.534 119 Y HA 0.582 5.130 4.550 -0.003 0.000 0.329 119 Y C 0.927 176.813 175.900 -0.024 0.000 1.154 119 Y CA -1.089 56.997 58.100 -0.023 0.000 1.192 119 Y CB 1.233 39.676 38.460 -0.028 0.000 1.275 119 Y HN 0.215 nan 8.280 nan 0.000 0.491 120 S N -1.053 114.721 115.700 0.124 0.000 2.603 120 S HA 0.101 4.569 4.470 -0.003 0.000 0.268 120 S C 0.870 175.501 174.600 0.051 0.000 1.317 120 S CA -0.242 57.993 58.200 0.059 0.000 1.012 120 S CB 1.116 64.335 63.200 0.033 0.000 0.926 120 S HN 0.727 nan 8.310 nan 0.000 0.539 121 T N 2.341 116.908 114.554 0.022 0.000 2.665 121 T HA -0.062 4.286 4.350 -0.003 0.000 0.268 121 T C 2.070 176.763 174.700 -0.011 0.000 1.035 121 T CA 1.907 64.007 62.100 0.002 0.000 1.151 121 T CB -1.210 67.657 68.868 -0.002 0.000 0.862 121 T HN 0.881 nan 8.240 nan 0.000 0.438 122 G N 1.125 109.923 108.800 -0.004 0.000 2.446 122 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.217 122 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.217 122 G C 1.832 176.725 174.900 -0.013 0.000 1.168 122 G CA 1.023 46.117 45.100 -0.012 0.000 0.771 122 G HN 0.606 nan 8.290 nan 0.000 0.551 123 A N 0.386 123.218 122.820 0.019 0.000 1.933 123 A HA 0.128 4.446 4.320 -0.003 0.000 0.218 123 A C 2.458 180.022 177.584 -0.033 0.000 1.175 123 A CA 1.266 53.323 52.037 0.032 0.000 0.628 123 A CB -0.341 18.749 19.000 0.151 0.000 0.814 123 A HN 0.368 nan 8.150 nan 0.000 0.444 124 L N -0.855 120.343 121.223 -0.040 0.000 2.027 124 L HA -0.181 4.157 4.340 -0.003 0.000 0.206 124 L C 3.134 179.915 176.870 -0.148 0.000 1.074 124 L CA 1.064 55.841 54.840 -0.105 0.000 0.745 124 L CB -0.697 41.312 42.059 -0.082 0.000 0.898 124 L HN 0.431 nan 8.230 nan 0.000 0.433 125 A N -0.615 122.132 122.820 -0.122 0.000 1.883 125 A HA -0.273 4.046 4.320 -0.003 0.000 0.217 125 A C 2.564 180.055 177.584 -0.155 0.000 1.186 125 A CA 2.291 54.239 52.037 -0.148 0.000 0.624 125 A CB -0.846 18.090 19.000 -0.106 0.000 0.822 125 A HN 0.371 nan 8.150 nan 0.000 0.444 126 S N -1.487 114.147 115.700 -0.110 0.000 2.368 126 S HA -0.209 4.260 4.470 -0.003 0.000 0.225 126 S C 2.055 176.580 174.600 -0.124 0.000 1.030 126 S CA 1.529 59.669 58.200 -0.098 0.000 0.999 126 S CB -0.898 62.266 63.200 -0.060 0.000 0.844 126 S HN 0.726 nan 8.310 nan 0.000 0.459 127 C N 1.400 120.618 119.300 -0.136 0.000 2.425 127 C HA 0.045 4.503 4.460 -0.003 0.000 0.277 127 C C 2.641 177.514 174.990 -0.194 0.000 1.280 127 C CA 1.143 60.072 59.018 -0.150 0.000 1.744 127 C CB -1.459 26.193 27.740 -0.147 0.000 1.989 127 C HN 0.676 nan 8.230 nan 0.000 0.491 128 M N 0.553 119.981 119.600 -0.286 0.000 2.108 128 M HA -0.052 4.427 4.480 -0.003 0.000 0.261 128 M C 2.328 178.486 176.300 -0.235 0.000 1.066 128 M CA 2.003 57.005 55.300 -0.497 0.000 1.107 128 M CB -0.941 31.207 32.600 -0.753 0.000 1.356 128 M HN 0.646 nan 8.290 nan 0.000 0.406 129 G N 0.565 109.266 108.800 -0.165 0.000 2.446 129 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.217 129 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.217 129 G C 1.323 176.213 174.900 -0.015 0.000 1.168 129 G CA 0.672 45.736 45.100 -0.061 0.000 0.771 129 G HN 0.215 nan 8.290 nan 0.000 0.551 130 L N 0.629 121.778 121.223 -0.124 0.000 2.012 130 L HA -0.018 4.320 4.340 -0.003 0.000 0.210 130 L C 2.857 179.571 176.870 -0.259 0.000 1.073 130 L CA 1.240 55.929 54.840 -0.252 0.000 0.748 130 L CB -0.700 41.097 42.059 -0.437 0.000 0.891 130 L HN 0.229 nan 8.230 nan 0.000 0.431 131 I N -2.491 117.994 120.570 -0.142 0.000 2.315 131 I HA -0.332 3.836 4.170 -0.003 0.000 0.248 131 I C 2.392 178.634 176.117 0.209 0.000 1.117 131 I CA 0.936 62.267 61.300 0.053 0.000 1.404 131 I CB -0.368 37.769 38.000 0.228 0.000 1.071 131 I HN 0.219 nan 8.210 nan 0.000 0.419 132 Y N 2.087 122.518 120.300 0.218 0.000 2.193 132 Y HA -0.280 4.268 4.550 -0.003 0.000 0.285 132 Y C 2.085 178.001 175.900 0.026 0.000 1.166 132 Y CA 1.727 59.930 58.100 0.172 0.000 1.181 132 Y CB -0.255 38.325 38.460 0.201 0.000 0.976 132 Y HN 0.183 nan 8.280 nan 0.000 0.520 133 N N 0.258 118.973 118.700 0.024 0.000 2.398 133 N HA 0.056 4.795 4.740 -0.003 0.000 0.188 133 N C -0.098 175.362 175.510 -0.084 0.000 1.122 133 N CA 0.539 53.546 53.050 -0.071 0.000 0.866 133 N CB 0.071 38.551 38.487 -0.012 0.000 0.970 133 N HN 0.349 nan 8.380 nan 0.000 0.462 134 R N -0.087 120.371 120.500 -0.070 0.000 2.718 134 R HA 0.281 4.620 4.340 -0.003 0.000 0.307 134 R C -0.389 175.907 176.300 -0.008 0.000 1.244 134 R CA -0.333 55.747 56.100 -0.034 0.000 1.348 134 R CB 0.570 30.854 30.300 -0.027 0.000 1.304 134 R HN -0.046 nan 8.270 nan 0.000 0.663 135 M N 0.312 119.872 119.600 -0.066 0.000 2.248 135 M HA 0.074 4.552 4.480 -0.003 0.000 0.345 135 M C 1.360 177.632 176.300 -0.047 0.000 1.243 135 M CA 1.365 56.616 55.300 -0.081 0.000 1.090 135 M CB 0.641 33.152 32.600 -0.150 0.000 1.683 135 M HN 0.774 nan 8.290 nan 0.000 0.450 136 G N 1.868 110.644 108.800 -0.040 0.000 2.195 136 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.246 136 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.246 136 G C 0.659 175.559 174.900 0.001 0.000 0.984 136 G CA 0.751 45.835 45.100 -0.028 0.000 0.633 136 G HN 0.800 nan 8.290 nan 0.000 0.525 137 T N -1.809 112.769 114.554 0.041 0.000 3.100 137 T HA 0.482 4.831 4.350 -0.003 0.000 0.253 137 T C 0.975 175.699 174.700 0.040 0.000 1.118 137 T CA 1.230 63.370 62.100 0.067 0.000 1.058 137 T CB 0.252 69.224 68.868 0.174 0.000 0.953 137 T HN 1.760 nan 8.240 nan 0.000 0.515 138 V N -0.675 119.265 119.914 0.043 0.000 3.040 138 V HA 0.812 4.931 4.120 -0.003 0.000 0.312 138 V C 0.116 176.202 176.094 -0.014 0.000 1.115 138 V CA -0.789 61.517 62.300 0.010 0.000 0.998 138 V CB 1.272 33.121 31.823 0.044 0.000 1.042 138 V HN 0.387 nan 8.190 nan 0.000 0.433 139 T N -0.772 113.769 114.554 -0.022 0.000 2.856 139 T HA 0.190 4.538 4.350 -0.003 0.000 0.306 139 T C 1.139 175.802 174.700 -0.062 0.000 1.062 139 T CA 0.769 62.851 62.100 -0.030 0.000 1.083 139 T CB 0.753 69.616 68.868 -0.008 0.000 0.984 139 T HN 0.918 nan 8.240 nan 0.000 0.542 140 T N 1.121 115.617 114.554 -0.096 0.000 2.746 140 T HA -0.103 4.246 4.350 -0.003 0.000 0.267 140 T C 1.831 176.430 174.700 -0.169 0.000 1.039 140 T CA 1.608 63.572 62.100 -0.227 0.000 1.142 140 T CB -0.313 68.428 68.868 -0.213 0.000 0.866 140 T HN 0.738 nan 8.240 nan 0.000 0.444 141 E N 0.337 120.562 120.200 0.042 0.000 2.110 141 E HA -0.100 4.249 4.350 -0.003 0.000 0.193 141 E C 2.362 179.067 176.600 0.176 0.000 0.988 141 E CA 0.925 57.455 56.400 0.217 0.000 0.804 141 E CB -0.194 29.622 29.700 0.193 0.000 0.745 141 E HN 0.276 nan 8.360 nan 0.000 0.458 142 V N 1.259 121.204 119.914 0.051 0.000 2.307 142 V HA -0.249 3.869 4.120 -0.003 0.000 0.245 142 V C 2.351 178.445 176.094 0.000 0.000 1.045 142 V CA 1.759 64.059 62.300 0.001 0.000 1.024 142 V CB -0.640 31.174 31.823 -0.014 0.000 0.651 142 V HN 0.292 nan 8.190 nan 0.000 0.449 143 A N -0.309 122.513 122.820 0.003 0.000 1.908 143 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 143 A C 2.028 179.698 177.584 0.143 0.000 1.181 143 A CA 1.958 54.037 52.037 0.069 0.000 0.627 143 A CB -0.714 18.276 19.000 -0.017 0.000 0.818 143 A HN 0.457 nan 8.150 nan 0.000 0.445 144 F N 0.370 120.404 119.950 0.141 0.000 2.186 144 F HA 0.006 4.535 4.527 0.003 0.000 0.299 144 F C 2.649 178.446 175.800 -0.006 0.000 1.090 144 F CA 0.491 58.588 58.000 0.162 0.000 1.307 144 F CB -1.266 37.881 39.000 0.245 0.000 1.019 144 F HN 0.261 nan 8.300 nan 0.000 0.489 145 G N 0.028 108.790 108.800 -0.063 0.000 2.440 145 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 145 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 145 G C 1.745 176.403 174.900 -0.402 0.000 1.154 145 G CA 1.012 45.697 45.100 -0.691 0.000 0.767 145 G HN 0.345 nan 8.290 nan 0.000 0.552 146 L N 0.827 121.934 121.223 -0.192 0.000 2.017 146 L HA -0.012 4.327 4.340 -0.003 0.000 0.208 146 L C 2.927 179.708 176.870 -0.149 0.000 1.073 146 L CA 1.522 56.262 54.840 -0.166 0.000 0.745 146 L CB -0.648 41.329 42.059 -0.136 0.000 0.894 146 L HN 0.080 nan 8.230 nan 0.000 0.432 147 V N -0.854 119.028 119.914 -0.053 0.000 2.287 147 V HA -0.386 3.732 4.120 -0.003 0.000 0.248 147 V C 2.630 178.688 176.094 -0.060 0.000 1.053 147 V CA 2.097 64.397 62.300 0.001 0.000 1.027 147 V CB -0.960 31.005 31.823 0.236 0.000 0.646 147 V HN 0.669 nan 8.190 nan 0.000 0.447 148 C N -0.000 119.197 119.300 -0.171 0.000 2.435 148 C HA 0.034 4.492 4.460 -0.003 0.000 0.279 148 C C 3.062 177.810 174.990 -0.403 0.000 1.321 148 C CA 0.438 59.169 59.018 -0.479 0.000 1.752 148 C CB -1.336 25.851 27.740 -0.921 0.000 1.959 148 C HN 0.638 nan 8.230 nan 0.000 0.500 149 A N 0.786 123.422 122.820 -0.306 0.000 1.902 149 A HA -0.163 4.156 4.320 -0.003 0.000 0.217 149 A C 2.188 179.726 177.584 -0.077 0.000 1.181 149 A CA 2.502 54.438 52.037 -0.169 0.000 0.623 149 A CB -1.029 17.873 19.000 -0.163 0.000 0.818 149 A HN 0.571 nan 8.150 nan 0.000 0.443 150 T N -0.599 113.905 114.554 -0.083 0.000 2.674 150 T HA -0.194 4.154 4.350 -0.003 0.000 0.265 150 T C 1.927 176.628 174.700 0.001 0.000 1.039 150 T CA 1.569 63.641 62.100 -0.047 0.000 1.150 150 T CB -0.825 67.995 68.868 -0.080 0.000 0.864 150 T HN 0.557 nan 8.240 nan 0.000 0.427 151 C N 1.384 120.702 119.300 0.029 0.000 2.413 151 C HA -0.081 4.378 4.460 -0.003 0.000 0.276 151 C C 2.795 177.873 174.990 0.146 0.000 1.248 151 C CA 0.704 59.784 59.018 0.104 0.000 1.742 151 C CB -1.057 26.794 27.740 0.186 0.000 2.017 151 C HN 0.666 nan 8.230 nan 0.000 0.481 152 E N 0.359 120.663 120.200 0.173 0.000 2.077 152 E HA -0.241 4.108 4.350 -0.003 0.000 0.193 152 E C 2.247 178.908 176.600 0.101 0.000 0.989 152 E CA 1.238 57.752 56.400 0.189 0.000 0.800 152 E CB -0.147 29.676 29.700 0.205 0.000 0.746 152 E HN 0.670 nan 8.360 nan 0.000 0.452 153 Q N -0.064 119.774 119.800 0.064 0.000 2.119 153 Q HA -0.149 4.190 4.340 -0.003 0.000 0.201 153 Q C 2.370 178.393 176.000 0.037 0.000 0.972 153 Q CA 1.300 57.128 55.803 0.042 0.000 0.847 153 Q CB -0.051 28.703 28.738 0.027 0.000 0.903 153 Q HN 0.413 nan 8.270 nan 0.000 0.433 154 I N 0.760 121.353 120.570 0.038 0.000 2.202 154 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 154 I C 2.463 178.602 176.117 0.036 0.000 1.091 154 I CA 1.102 62.420 61.300 0.031 0.000 1.368 154 I CB -0.406 37.611 38.000 0.028 0.000 1.058 154 I HN 0.108 nan 8.210 nan 0.000 0.410 155 A N 0.215 123.066 122.820 0.051 0.000 1.933 155 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 155 A C 1.886 179.492 177.584 0.037 0.000 1.175 155 A CA 2.027 54.091 52.037 0.046 0.000 0.628 155 A CB -0.550 18.485 19.000 0.058 0.000 0.814 155 A HN 0.353 nan 8.150 nan 0.000 0.444 156 D N -0.324 120.101 120.400 0.042 0.000 2.312 156 D HA -0.057 4.581 4.640 -0.003 0.000 0.211 156 D C 2.109 178.424 176.300 0.025 0.000 0.964 156 D CA 1.365 55.386 54.000 0.034 0.000 0.877 156 D CB -0.079 40.745 40.800 0.040 0.000 0.924 156 D HN 0.594 nan 8.370 nan 0.000 0.515 157 S N -1.023 114.691 115.700 0.023 0.000 2.548 157 S HA 0.079 4.547 4.470 -0.003 0.000 0.215 157 S C 0.991 175.600 174.600 0.014 0.000 0.976 157 S CA -0.279 57.931 58.200 0.017 0.000 0.908 157 S CB 0.353 63.562 63.200 0.015 0.000 0.781 157 S HN 0.104 nan 8.310 nan 0.000 0.519 158 Q N 0.000 119.810 119.800 0.017 0.000 2.315 158 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 158 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 158 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481