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 2z2s_1_E DATA FIRST_RESID 5 DATA SEQUENCE SDRTDWVALX RAIRDHRDEA AFAELFQHFA PKVKGFLXKS GSVASQAEEC DATA SEQUENCE AQDVXATVWQ KAHLFDPSRA SVATWIFTIA RNRRIXXXXK DRQPEPEDLF DATA SEQUENCE WGXXSEPDQA DVYEXQQENA RLGRAIARLP EAQRALIERA FFXXXXXXXX DATA SEQUENCE XXXXXXPLGT IKSRIRLALD RLRQH 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.475 174.600 -0.208 0.000 1.055 5 S CA 0.000 58.099 58.200 -0.168 0.000 1.107 5 S CB 0.000 63.101 63.200 -0.165 0.000 0.593 6 D N 2.034 122.346 120.400 -0.148 0.000 2.311 6 D HA 0.003 4.643 4.640 0.000 0.000 0.212 6 D C 1.588 177.785 176.300 -0.171 0.000 0.972 6 D CA 0.970 54.885 54.000 -0.143 0.000 0.887 6 D CB 0.115 40.861 40.800 -0.090 0.000 0.915 6 D HN 0.466 nan 8.370 nan 0.000 0.497 7 R N -1.148 119.245 120.500 -0.179 0.000 2.310 7 R HA 0.129 4.469 4.340 0.000 0.000 0.202 7 R C 0.886 176.968 176.300 -0.363 0.000 0.933 7 R CA 0.479 56.479 56.100 -0.167 0.000 1.054 7 R CB 0.480 30.724 30.300 -0.093 0.000 0.985 7 R HN -0.046 nan 8.270 nan 0.000 0.489 8 T N -0.459 113.742 114.554 -0.589 0.000 3.043 8 T HA -0.009 4.341 4.350 0.000 0.000 0.272 8 T C -0.154 173.629 174.700 -1.528 0.000 0.990 8 T CA -0.199 61.155 62.100 -1.244 0.000 0.897 8 T CB 0.327 68.749 68.868 -0.745 0.000 1.111 8 T HN 0.013 nan 8.240 nan 0.000 0.529 9 D N 1.146 121.085 120.400 -0.768 0.000 2.545 9 D HA 0.052 4.692 4.640 0.000 0.000 0.227 9 D C 0.721 176.862 176.300 -0.265 0.000 1.150 9 D CA -0.439 53.289 54.000 -0.452 0.000 1.046 9 D CB -0.272 40.397 40.800 -0.218 0.000 1.098 9 D HN 0.455 nan 8.370 nan 0.000 0.502 10 W N 1.826 123.156 121.300 0.049 0.000 2.289 10 W HA -0.335 4.325 4.660 0.000 0.000 0.331 10 W C 2.412 178.954 176.519 0.038 0.000 1.283 10 W CA 0.374 57.767 57.345 0.081 0.000 1.252 10 W CB -0.806 28.751 29.460 0.162 0.000 1.153 10 W HN 0.122 nan 8.180 nan 0.000 0.467 11 V N 1.201 121.279 119.914 0.273 0.000 2.250 11 V HA -0.421 3.699 4.120 0.000 0.000 0.253 11 V C 2.405 178.589 176.094 0.150 0.000 1.065 11 V CA 2.505 64.942 62.300 0.228 0.000 1.039 11 V CB -1.759 30.193 31.823 0.216 0.000 0.647 11 V HN 0.368 nan 8.190 nan 0.000 0.446 12 A N -0.736 122.136 122.820 0.086 0.000 1.940 12 A HA -0.061 4.259 4.320 0.000 0.000 0.219 12 A C 1.413 179.032 177.584 0.058 0.000 1.176 12 A CA 1.223 53.285 52.037 0.043 0.000 0.631 12 A CB -0.469 18.528 19.000 -0.006 0.000 0.814 12 A HN 0.491 nan 8.150 nan 0.000 0.446 16 A N 1.242 124.077 122.820 0.026 0.000 1.933 16 A HA -0.045 4.275 4.320 0.000 0.000 0.218 16 A C 1.889 179.503 177.584 0.051 0.000 1.175 16 A CA 1.272 53.303 52.037 -0.009 0.000 0.628 16 A CB -0.348 18.662 19.000 0.016 0.000 0.814 16 A HN 0.216 nan 8.150 nan 0.000 0.444 17 I N -0.914 119.690 120.570 0.057 0.000 2.500 17 I HA -0.156 4.014 4.170 0.000 0.000 0.252 17 I C 3.189 179.233 176.117 -0.122 0.000 1.142 17 I CA 0.901 62.175 61.300 -0.043 0.000 1.451 17 I CB -0.416 37.574 38.000 -0.017 0.000 1.093 17 I HN 0.420 nan 8.210 nan 0.000 0.430 18 R N 0.898 121.379 120.500 -0.032 0.000 2.073 18 R HA -0.186 4.154 4.340 0.000 0.000 0.234 18 R C 1.689 177.986 176.300 -0.005 0.000 1.134 18 R CA 2.245 58.330 56.100 -0.025 0.000 0.952 18 R CB -1.414 28.898 30.300 0.020 0.000 0.850 18 R HN 0.395 nan 8.270 nan 0.000 0.433 19 D N -1.177 119.278 120.400 0.092 0.000 2.301 19 D HA 0.024 4.664 4.640 0.000 0.000 0.206 19 D C 0.818 177.230 176.300 0.185 0.000 0.979 19 D CA 0.862 54.963 54.000 0.168 0.000 0.874 19 D CB 0.148 41.134 40.800 0.311 0.000 0.968 19 D HN 0.812 nan 8.370 nan 0.000 0.510 20 H N -0.027 119.030 119.070 -0.022 0.000 2.916 20 H HA 0.267 4.823 4.556 0.000 0.000 0.262 20 H C -0.057 175.289 175.328 0.030 0.000 1.178 20 H CA -0.477 55.575 56.048 0.007 0.000 1.090 20 H CB 1.123 30.904 29.762 0.031 0.000 1.657 20 H HN -0.195 nan 8.280 nan 0.000 0.601 21 R N 1.823 122.368 120.500 0.076 0.000 3.416 21 R HA -0.150 4.190 4.340 0.000 0.000 0.263 21 R C -0.602 175.914 176.300 0.361 0.000 1.053 21 R CA 0.329 56.483 56.100 0.090 0.000 0.705 21 R CB -2.177 28.233 30.300 0.183 0.000 1.124 21 R HN 0.463 nan 8.270 nan 0.000 0.444 22 D N 1.618 122.186 120.400 0.281 0.000 2.367 22 D HA 0.014 4.654 4.640 0.000 0.000 0.255 22 D C 1.124 177.674 176.300 0.417 0.000 1.300 22 D CA 0.187 54.358 54.000 0.285 0.000 0.959 22 D CB 0.374 41.280 40.800 0.176 0.000 1.064 22 D HN 0.356 nan 8.370 nan 0.000 0.509 23 E N 2.395 122.816 120.200 0.369 0.000 2.058 23 E HA -0.218 4.132 4.350 0.000 0.000 0.194 23 E C 1.904 178.677 176.600 0.288 0.000 0.997 23 E CA 1.218 57.795 56.400 0.295 0.000 0.801 23 E CB -0.043 29.716 29.700 0.097 0.000 0.746 23 E HN 0.551 nan 8.360 nan 0.000 0.450 24 A N 1.785 124.727 122.820 0.203 0.000 1.948 24 A HA -0.182 4.138 4.320 0.000 0.000 0.220 24 A C 2.440 180.147 177.584 0.206 0.000 1.177 24 A CA 1.863 53.999 52.037 0.165 0.000 0.636 24 A CB -0.694 18.376 19.000 0.116 0.000 0.815 24 A HN 0.311 nan 8.150 nan 0.000 0.449 25 A N -1.154 121.815 122.820 0.247 0.000 1.877 25 A HA -0.033 4.287 4.320 0.000 0.000 0.216 25 A C 2.036 179.825 177.584 0.341 0.000 1.186 25 A CA 1.594 53.786 52.037 0.259 0.000 0.620 25 A CB -0.771 18.375 19.000 0.244 0.000 0.822 25 A HN 0.670 nan 8.150 nan 0.000 0.443 26 F N 1.142 121.272 119.950 0.300 0.000 2.091 26 F HA -0.178 4.349 4.527 0.000 0.000 0.299 26 F C 2.558 178.513 175.800 0.258 0.000 1.103 26 F CA 1.307 59.505 58.000 0.330 0.000 1.228 26 F CB -0.557 38.653 39.000 0.349 0.000 0.984 26 F HN 0.257 nan 8.300 nan 0.000 0.477 27 A N 0.151 123.104 122.820 0.221 0.000 1.908 27 A HA -0.214 4.106 4.320 0.000 0.000 0.218 27 A C 2.196 179.845 177.584 0.109 0.000 1.181 27 A CA 1.893 53.984 52.037 0.091 0.000 0.627 27 A CB -0.829 18.234 19.000 0.106 0.000 0.818 27 A HN 0.470 nan 8.150 nan 0.000 0.445 28 E N 0.008 120.308 120.200 0.166 0.000 2.023 28 E HA -0.198 4.152 4.350 0.000 0.000 0.196 28 E C 2.133 178.901 176.600 0.281 0.000 1.003 28 E CA 1.243 57.780 56.400 0.229 0.000 0.809 28 E CB -0.611 29.242 29.700 0.255 0.000 0.755 28 E HN 0.667 nan 8.360 nan 0.000 0.449 29 L N -0.091 121.282 121.223 0.250 0.000 1.990 29 L HA -0.212 4.128 4.340 0.000 0.000 0.213 29 L C 2.577 179.467 176.870 0.033 0.000 1.072 29 L CA 1.467 56.404 54.840 0.161 0.000 0.755 29 L CB -0.471 41.670 42.059 0.136 0.000 0.889 29 L HN 0.092 nan 8.230 nan 0.000 0.432 30 F N 0.529 120.299 119.950 -0.300 0.000 2.102 30 F HA -0.318 4.209 4.527 0.000 0.000 0.298 30 F C 2.792 178.507 175.800 -0.141 0.000 1.105 30 F CA 1.895 59.705 58.000 -0.317 0.000 1.239 30 F CB -0.153 38.522 39.000 -0.542 0.000 0.991 30 F HN 0.066 nan 8.300 nan 0.000 0.474 31 Q N -1.245 118.711 119.800 0.259 0.000 2.308 31 Q HA -0.315 4.025 4.340 0.000 0.000 0.209 31 Q C 1.703 177.725 176.000 0.037 0.000 0.985 31 Q CA 2.039 57.953 55.803 0.186 0.000 0.881 31 Q CB -0.221 28.617 28.738 0.167 0.000 0.917 31 Q HN 0.733 nan 8.270 nan 0.000 0.443 32 H N -1.674 117.294 119.070 -0.170 0.000 2.393 32 H HA 0.106 4.662 4.556 0.000 0.000 0.307 32 H C 1.085 176.079 175.328 -0.556 0.000 1.038 32 H CA 1.031 56.852 56.048 -0.378 0.000 1.351 32 H CB -0.273 29.144 29.762 -0.576 0.000 1.464 32 H HN 0.214 nan 8.280 nan 0.000 0.575 33 F N 0.603 120.271 119.950 -0.470 0.000 2.234 33 F HA 0.098 4.625 4.527 -0.000 0.000 0.296 33 F C 2.699 178.226 175.800 -0.456 0.000 1.089 33 F CA 0.685 58.379 58.000 -0.510 0.000 1.343 33 F CB -0.346 38.401 39.000 -0.421 0.000 1.040 33 F HN 0.345 nan 8.300 nan 0.000 0.498 34 A N 1.040 123.614 122.820 -0.409 0.000 1.884 34 A HA -0.207 4.113 4.320 0.000 0.000 0.219 34 A C -0.258 177.129 177.584 -0.328 0.000 1.197 34 A CA 2.030 53.732 52.037 -0.559 0.000 0.637 34 A CB -2.085 16.164 19.000 -1.251 0.000 0.827 34 A HN 0.222 nan 8.150 nan 0.000 0.450 35 P HA -0.087 nan 4.420 nan 0.000 0.222 35 P C 1.131 178.347 177.300 -0.139 0.000 1.147 35 P CA 1.319 64.315 63.100 -0.173 0.000 0.790 35 P CB 0.006 31.614 31.700 -0.153 0.000 0.780 36 K N -0.761 119.530 120.400 -0.182 0.000 2.137 36 K HA 0.010 4.330 4.320 0.000 0.000 0.202 36 K C 1.847 178.458 176.600 0.019 0.000 1.052 36 K CA 0.821 57.048 56.287 -0.101 0.000 0.961 36 K CB -0.569 31.819 32.500 -0.186 0.000 0.741 36 K HN -0.033 nan 8.250 nan 0.000 0.452 37 V N 2.042 121.945 119.914 -0.018 0.000 2.626 37 V HA -0.231 3.889 4.120 0.000 0.000 0.252 37 V C 2.266 178.414 176.094 0.090 0.000 1.067 37 V CA 1.568 63.896 62.300 0.047 0.000 1.081 37 V CB -0.320 31.475 31.823 -0.047 0.000 0.686 37 V HN 0.305 nan 8.190 nan 0.000 0.468 38 K N 0.415 120.820 120.400 0.010 0.000 2.007 38 K HA -0.074 4.246 4.320 0.000 0.000 0.206 38 K C 2.225 178.842 176.600 0.029 0.000 1.047 38 K CA 1.465 57.756 56.287 0.007 0.000 0.937 38 K CB -0.644 31.836 32.500 -0.033 0.000 0.718 38 K HN 0.412 nan 8.250 nan 0.000 0.438 39 G N 0.668 109.483 108.800 0.025 0.000 2.440 39 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 39 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 39 G C 1.349 176.279 174.900 0.049 0.000 1.154 39 G CA 0.854 45.965 45.100 0.018 0.000 0.767 39 G HN 0.399 nan 8.290 nan 0.000 0.552 40 F N 1.081 121.037 119.950 0.011 0.000 2.075 40 F HA 0.178 4.705 4.527 0.000 0.000 0.297 40 F C 1.590 177.449 175.800 0.098 0.000 1.113 40 F CA 0.336 58.392 58.000 0.093 0.000 1.218 40 F CB -0.319 38.769 39.000 0.147 0.000 0.984 40 F HN -0.053 nan 8.300 nan 0.000 0.472 44 S N 0.067 115.517 115.700 -0.417 0.000 2.603 44 S HA 0.118 4.588 4.470 0.000 0.000 0.220 44 S C 0.935 175.478 174.600 -0.095 0.000 0.967 44 S CA 1.373 59.480 58.200 -0.154 0.000 0.920 44 S CB 0.221 63.384 63.200 -0.062 0.000 0.773 44 S HN 0.565 nan 8.310 nan 0.000 0.529 45 G N 0.288 109.010 108.800 -0.130 0.000 2.141 45 G HA2 -0.152 3.808 3.960 0.000 0.000 0.164 45 G HA3 -0.152 3.808 3.960 0.000 0.000 0.164 45 G C -0.101 174.765 174.900 -0.057 0.000 1.009 45 G CA 0.036 45.088 45.100 -0.080 0.000 0.677 45 G HN 0.473 nan 8.290 nan 0.000 0.508 46 S N -0.615 115.048 115.700 -0.061 0.000 2.549 46 S HA 0.666 5.136 4.470 0.000 0.000 0.297 46 S C 0.634 175.211 174.600 -0.038 0.000 1.115 46 S CA -0.578 57.599 58.200 -0.038 0.000 1.059 46 S CB 2.335 65.519 63.200 -0.026 0.000 1.046 46 S HN 0.632 nan 8.310 nan 0.000 0.506 47 V N 3.572 123.470 119.914 -0.027 0.000 2.637 47 V HA 0.151 4.271 4.120 0.000 0.000 0.296 47 V C 1.597 177.679 176.094 -0.020 0.000 1.046 47 V CA 0.292 62.577 62.300 -0.024 0.000 1.066 47 V CB 0.430 32.243 31.823 -0.017 0.000 0.968 47 V HN 1.138 nan 8.190 nan 0.000 0.483 48 A N 4.862 127.669 122.820 -0.021 0.000 1.893 48 A HA -0.293 4.027 4.320 0.000 0.000 0.222 48 A C 2.441 180.020 177.584 -0.008 0.000 1.309 48 A CA 3.126 55.153 52.037 -0.017 0.000 0.681 48 A CB -1.253 17.738 19.000 -0.015 0.000 0.842 48 A HN 1.266 nan 8.150 nan 0.000 0.468 49 S N -0.929 114.768 115.700 -0.005 0.000 2.387 49 S HA -0.306 4.164 4.470 0.000 0.000 0.230 49 S C 2.043 176.644 174.600 0.002 0.000 1.035 49 S CA 1.757 59.957 58.200 0.000 0.000 1.014 49 S CB -0.517 62.684 63.200 0.000 0.000 0.836 49 S HN 0.733 nan 8.310 nan 0.000 0.466 50 Q N 0.765 120.564 119.800 -0.002 0.000 2.245 50 Q HA 0.162 4.502 4.340 0.000 0.000 0.201 50 Q C 2.214 178.215 176.000 0.001 0.000 0.955 50 Q CA 0.851 56.654 55.803 0.000 0.000 0.870 50 Q CB -0.385 28.351 28.738 -0.003 0.000 0.945 50 Q HN 0.742 nan 8.270 nan 0.000 0.461 51 A N 0.737 123.556 122.820 -0.002 0.000 1.897 51 A HA -0.206 4.114 4.320 0.000 0.000 0.215 51 A C 1.830 179.415 177.584 0.001 0.000 1.181 51 A CA 1.458 53.495 52.037 0.001 0.000 0.620 51 A CB -0.566 18.431 19.000 -0.006 0.000 0.821 51 A HN 0.543 nan 8.150 nan 0.000 0.443 52 E N 0.066 120.268 120.200 0.002 0.000 2.085 52 E HA -0.298 4.052 4.350 0.000 0.000 0.194 52 E C 1.920 178.532 176.600 0.020 0.000 0.994 52 E CA 1.782 58.187 56.400 0.009 0.000 0.801 52 E CB -0.160 29.551 29.700 0.018 0.000 0.743 52 E HN 0.623 nan 8.360 nan 0.000 0.453 53 E N 0.513 120.725 120.200 0.020 0.000 2.023 53 E HA -0.235 4.115 4.350 0.000 0.000 0.196 53 E C 2.080 178.693 176.600 0.022 0.000 1.003 53 E CA 1.914 58.328 56.400 0.025 0.000 0.809 53 E CB -1.122 28.588 29.700 0.017 0.000 0.755 53 E HN 0.374 nan 8.360 nan 0.000 0.449 54 C N 0.153 119.459 119.300 0.011 0.000 2.425 54 C HA 0.081 4.541 4.460 0.000 0.000 0.277 54 C C 2.768 177.755 174.990 -0.006 0.000 1.280 54 C CA 1.190 60.209 59.018 0.003 0.000 1.744 54 C CB -1.556 26.185 27.740 0.002 0.000 1.989 54 C HN 0.627 nan 8.230 nan 0.000 0.491 55 A N 0.134 122.946 122.820 -0.014 0.000 1.849 55 A HA -0.309 4.011 4.320 0.000 0.000 0.217 55 A C 1.995 179.560 177.584 -0.032 0.000 1.202 55 A CA 2.236 54.240 52.037 -0.055 0.000 0.629 55 A CB -1.047 17.902 19.000 -0.084 0.000 0.834 55 A HN 0.787 nan 8.150 nan 0.000 0.447 56 Q N -1.041 118.784 119.800 0.042 0.000 2.197 56 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 56 Q C 1.762 177.852 176.000 0.149 0.000 0.984 56 Q CA 1.684 57.591 55.803 0.172 0.000 0.869 56 Q CB -0.312 28.544 28.738 0.197 0.000 0.906 56 Q HN 0.835 nan 8.270 nan 0.000 0.426 57 D N -0.153 120.292 120.400 0.075 0.000 2.149 57 D HA -0.060 4.580 4.640 0.000 0.000 0.201 57 D C 0.519 176.843 176.300 0.041 0.000 0.972 57 D CA 0.232 54.266 54.000 0.058 0.000 0.835 57 D CB 0.338 41.154 40.800 0.026 0.000 0.966 57 D HN -0.085 nan 8.370 nan 0.000 0.476 61 T N 0.525 115.168 114.554 0.148 0.000 2.821 61 T HA -0.084 4.266 4.350 0.000 0.000 0.267 61 T C 1.800 176.575 174.700 0.124 0.000 1.046 61 T CA 1.824 63.981 62.100 0.094 0.000 1.139 61 T CB -0.307 68.549 68.868 -0.020 0.000 0.871 61 T HN 0.208 nan 8.240 nan 0.000 0.454 62 V N 0.896 120.886 119.914 0.127 0.000 2.453 62 V HA -0.172 3.949 4.120 0.000 0.000 0.252 62 V C 2.015 178.363 176.094 0.424 0.000 1.068 62 V CA 1.425 63.840 62.300 0.192 0.000 1.070 62 V CB -0.532 31.427 31.823 0.227 0.000 0.664 62 V HN 0.703 nan 8.190 nan 0.000 0.461 63 W N 0.242 121.688 121.300 0.243 0.000 2.453 63 W HA -0.094 4.566 4.660 0.000 0.000 0.289 63 W C 2.177 178.769 176.519 0.122 0.000 1.215 63 W CA 1.406 58.834 57.345 0.139 0.000 1.297 63 W CB -0.108 29.252 29.460 -0.166 0.000 1.113 63 W HN 0.301 nan 8.180 nan 0.000 0.551 64 Q N 0.334 120.278 119.800 0.240 0.000 2.020 64 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 64 Q C 1.845 177.940 176.000 0.159 0.000 0.974 64 Q CA 1.105 57.004 55.803 0.159 0.000 0.829 64 Q CB -0.220 28.633 28.738 0.190 0.000 0.894 64 Q HN 0.010 nan 8.270 nan 0.000 0.433 65 K N 0.424 120.931 120.400 0.178 0.000 2.522 65 K HA 0.166 4.486 4.320 0.000 0.000 0.194 65 K C 1.502 178.180 176.600 0.129 0.000 1.026 65 K CA 0.373 56.719 56.287 0.099 0.000 1.119 65 K CB 0.236 32.837 32.500 0.169 0.000 0.856 65 K HN 0.134 nan 8.250 nan 0.000 0.513 66 A N 2.541 125.483 122.820 0.203 0.000 1.971 66 A HA -0.257 4.063 4.320 0.000 0.000 0.222 66 A C 2.028 179.597 177.584 -0.025 0.000 1.182 66 A CA 2.009 54.124 52.037 0.131 0.000 0.649 66 A CB -0.933 18.065 19.000 -0.004 0.000 0.818 66 A HN 0.584 nan 8.150 nan 0.000 0.458 67 H N -0.965 118.076 119.070 -0.048 0.000 2.491 67 H HA 0.072 4.628 4.556 0.000 0.000 0.290 67 H C 1.681 176.957 175.328 -0.088 0.000 1.050 67 H CA 1.264 57.245 56.048 -0.110 0.000 1.309 67 H CB -0.709 28.927 29.762 -0.210 0.000 1.392 67 H HN 0.484 nan 8.280 nan 0.000 0.554 68 L N 0.018 120.952 121.223 -0.482 0.000 2.465 68 L HA 0.010 4.350 4.340 0.000 0.000 0.224 68 L C 0.740 177.490 176.870 -0.201 0.000 1.145 68 L CA -0.098 54.642 54.840 -0.166 0.000 0.834 68 L CB -0.374 41.693 42.059 0.012 0.000 0.944 68 L HN 0.045 nan 8.230 nan 0.000 0.451 69 F N 1.670 121.193 119.950 -0.712 0.000 2.538 69 F HA 0.094 4.621 4.527 0.000 0.000 0.371 69 F C 0.304 175.850 175.800 -0.423 0.000 1.087 69 F CA -0.562 56.807 58.000 -1.052 0.000 1.250 69 F CB 0.325 38.475 39.000 -1.417 0.000 1.110 69 F HN -0.150 nan 8.300 nan 0.000 0.570 70 D N 8.635 128.308 120.400 -1.211 0.000 2.408 70 D HA 0.270 4.910 4.640 0.000 0.000 0.261 70 D C -2.009 173.647 176.300 -1.074 0.000 1.190 70 D CA -2.262 51.272 54.000 -0.778 0.000 0.910 70 D CB 1.454 42.147 40.800 -0.179 0.000 1.097 70 D HN 0.278 nan 8.370 nan 0.000 0.522 71 P HA -0.112 nan 4.420 nan 0.000 0.234 71 P C 0.805 177.956 177.300 -0.249 0.000 1.162 71 P CA 0.583 63.342 63.100 -0.568 0.000 0.759 71 P CB 0.187 31.776 31.700 -0.184 0.000 0.813 72 S N -1.476 114.080 115.700 -0.240 0.000 2.503 72 S HA 0.178 4.648 4.470 0.000 0.000 0.215 72 S C 1.856 176.425 174.600 -0.052 0.000 1.003 72 S CA -0.265 57.874 58.200 -0.103 0.000 0.910 72 S CB -0.218 62.946 63.200 -0.060 0.000 0.790 72 S HN 0.087 nan 8.310 nan 0.000 0.514 73 R N 0.559 121.010 120.500 -0.082 0.000 2.373 73 R HA 0.593 4.933 4.340 0.000 0.000 0.221 73 R C 0.157 176.457 176.300 -0.000 0.000 0.893 73 R CA 0.610 56.695 56.100 -0.026 0.000 1.049 73 R CB 1.111 31.406 30.300 -0.008 0.000 1.119 73 R HN 0.453 nan 8.270 nan 0.000 0.535 74 A N 0.298 123.110 122.820 -0.014 0.000 2.601 74 A HA 0.446 4.766 4.320 0.000 0.000 0.291 74 A C -0.773 176.942 177.584 0.218 0.000 1.075 74 A CA -0.750 51.352 52.037 0.109 0.000 0.671 74 A CB 1.170 20.286 19.000 0.194 0.000 1.277 74 A HN 0.108 nan 8.150 nan 0.000 0.417 75 S N -0.082 115.761 115.700 0.238 0.000 2.617 75 S HA 0.449 4.919 4.470 0.000 0.000 0.269 75 S C 1.063 175.864 174.600 0.335 0.000 1.292 75 S CA 0.013 58.378 58.200 0.276 0.000 1.010 75 S CB 1.075 64.382 63.200 0.179 0.000 0.944 75 S HN 1.227 nan 8.310 nan 0.000 0.536 76 V N 1.723 121.757 119.914 0.199 0.000 2.407 76 V HA -0.167 3.953 4.120 0.000 0.000 0.248 76 V C 2.922 178.875 176.094 -0.234 0.000 1.055 76 V CA 2.251 64.445 62.300 -0.178 0.000 1.049 76 V CB -1.780 29.843 31.823 -0.333 0.000 0.662 76 V HN 1.024 nan 8.190 nan 0.000 0.455 77 A N -0.522 122.193 122.820 -0.176 0.000 1.972 77 A HA -0.226 4.094 4.320 0.000 0.000 0.219 77 A C 2.403 179.943 177.584 -0.072 0.000 1.169 77 A CA 2.474 54.385 52.037 -0.209 0.000 0.635 77 A CB -0.836 18.230 19.000 0.111 0.000 0.810 77 A HN 0.489 nan 8.150 nan 0.000 0.446 78 T N -1.932 112.655 114.554 0.056 0.000 2.770 78 T HA -0.153 4.197 4.350 0.000 0.000 0.263 78 T C 1.465 176.305 174.700 0.235 0.000 1.039 78 T CA 1.417 63.594 62.100 0.128 0.000 1.142 78 T CB -0.304 68.647 68.868 0.138 0.000 0.868 78 T HN 0.740 nan 8.240 nan 0.000 0.435 79 W N 1.736 123.072 121.300 0.059 0.000 2.338 79 W HA -0.044 4.616 4.660 0.000 0.000 0.304 79 W C 1.746 178.236 176.519 -0.049 0.000 1.212 79 W CA 0.658 58.045 57.345 0.071 0.000 1.264 79 W CB -0.661 28.901 29.460 0.170 0.000 1.142 79 W HN 0.218 nan 8.180 nan 0.000 0.512 80 I N -0.327 120.115 120.570 -0.213 0.000 2.315 80 I HA -0.271 3.899 4.170 0.000 0.000 0.248 80 I C 2.399 178.328 176.117 -0.313 0.000 1.117 80 I CA 1.359 62.403 61.300 -0.427 0.000 1.404 80 I CB -0.713 36.980 38.000 -0.511 0.000 1.071 80 I HN -0.021 nan 8.210 nan 0.000 0.419 81 F N 1.409 121.178 119.950 -0.301 0.000 2.186 81 F HA -0.220 4.307 4.527 0.000 0.000 0.299 81 F C 2.451 178.140 175.800 -0.186 0.000 1.090 81 F CA 1.808 59.631 58.000 -0.294 0.000 1.307 81 F CB -0.699 38.118 39.000 -0.305 0.000 1.019 81 F HN -0.113 nan 8.300 nan 0.000 0.489 82 T N 1.595 115.992 114.554 -0.262 0.000 2.720 82 T HA -0.190 4.160 4.350 0.000 0.000 0.268 82 T C 2.088 176.561 174.700 -0.378 0.000 1.037 82 T CA 2.155 64.088 62.100 -0.278 0.000 1.144 82 T CB -0.434 68.410 68.868 -0.041 0.000 0.864 82 T HN 0.319 nan 8.240 nan 0.000 0.444 83 I N 0.855 121.160 120.570 -0.441 0.000 2.439 83 I HA -0.069 4.101 4.170 0.000 0.000 0.251 83 I C 2.806 178.738 176.117 -0.308 0.000 1.139 83 I CA 0.713 61.779 61.300 -0.391 0.000 1.438 83 I CB -0.414 37.285 38.000 -0.502 0.000 1.085 83 I HN 0.179 nan 8.210 nan 0.000 0.427 84 A N 2.175 124.789 122.820 -0.342 0.000 1.873 84 A HA -0.222 4.098 4.320 0.000 0.000 0.215 84 A C 2.335 179.788 177.584 -0.219 0.000 1.186 84 A CA 1.931 53.828 52.037 -0.234 0.000 0.616 84 A CB -0.580 18.308 19.000 -0.187 0.000 0.823 84 A HN 0.503 nan 8.150 nan 0.000 0.442 85 R N 0.022 120.283 120.500 -0.397 0.000 2.189 85 R HA -0.059 4.281 4.340 0.000 0.000 0.223 85 R C 1.613 177.809 176.300 -0.173 0.000 1.092 85 R CA 1.696 57.634 56.100 -0.269 0.000 0.989 85 R CB -0.729 29.326 30.300 -0.409 0.000 0.876 85 R HN 0.491 nan 8.270 nan 0.000 0.457 86 N N 0.705 119.286 118.700 -0.198 0.000 2.409 86 N HA -0.061 4.679 4.740 0.000 0.000 0.179 86 N C 1.087 176.544 175.510 -0.087 0.000 1.032 86 N CA 0.938 53.913 53.050 -0.126 0.000 0.898 86 N CB 0.254 38.661 38.487 -0.134 0.000 0.971 86 N HN 0.371 nan 8.380 nan 0.000 0.441 87 R N -0.713 119.732 120.500 -0.091 0.000 2.394 87 R HA 0.206 4.546 4.340 0.000 0.000 0.220 87 R C 0.120 176.396 176.300 -0.039 0.000 0.887 87 R CA -0.541 55.524 56.100 -0.057 0.000 1.034 87 R CB 0.405 30.670 30.300 -0.059 0.000 1.179 87 R HN 0.043 nan 8.270 nan 0.000 0.561 88 R N 2.186 122.662 120.500 -0.041 0.000 2.474 88 R HA -0.097 4.243 4.340 0.000 0.000 0.290 88 R C 0.163 176.457 176.300 -0.010 0.000 0.918 88 R CA 0.427 56.518 56.100 -0.015 0.000 1.130 88 R CB 0.038 30.338 30.300 -0.000 0.000 0.881 88 R HN 0.022 nan 8.270 nan 0.000 0.416 95 D N 0.058 120.457 120.400 -0.001 0.000 2.564 95 D HA 0.752 5.392 4.640 0.000 0.000 0.273 95 D C -0.419 175.879 176.300 -0.003 0.000 1.192 95 D CA -0.322 53.677 54.000 -0.002 0.000 1.080 95 D CB 1.428 42.226 40.800 -0.003 0.000 1.160 95 D HN 0.527 nan 8.370 nan 0.000 0.607 96 R N -0.309 120.189 120.500 -0.004 0.000 2.690 96 R HA 0.114 4.454 4.340 0.000 0.000 0.269 96 R C -1.294 175.002 176.300 -0.007 0.000 1.037 96 R CA -0.420 55.678 56.100 -0.004 0.000 0.877 96 R CB 0.936 31.235 30.300 -0.001 0.000 1.255 96 R HN 0.141 nan 8.270 nan 0.000 0.467 97 Q N 1.559 121.353 119.800 -0.010 0.000 2.206 97 Q HA 0.306 4.646 4.340 0.000 0.000 0.265 97 Q C -2.348 173.649 176.000 -0.005 0.000 0.866 97 Q CA -1.623 54.174 55.803 -0.011 0.000 1.073 97 Q CB 0.180 28.903 28.738 -0.024 0.000 1.165 97 Q HN 0.366 nan 8.270 nan 0.000 0.465 98 P HA -0.224 nan 4.420 nan 0.000 0.254 98 P C -1.032 176.273 177.300 0.009 0.000 1.094 98 P CA 1.066 64.170 63.100 0.005 0.000 0.763 98 P CB 0.014 31.717 31.700 0.005 0.000 0.670 99 E N 4.378 124.586 120.200 0.014 0.000 2.244 99 E HA 0.657 5.007 4.350 0.000 0.000 0.266 99 E C -2.091 174.524 176.600 0.025 0.000 0.914 99 E CA -2.253 54.160 56.400 0.022 0.000 0.794 99 E CB 0.627 30.343 29.700 0.026 0.000 1.210 99 E HN 0.248 nan 8.360 nan 0.000 0.414 100 P HA -0.034 nan 4.420 nan 0.000 0.271 100 P C -0.174 177.139 177.300 0.021 0.000 1.233 100 P CA -0.354 62.757 63.100 0.020 0.000 0.789 100 P CB 0.573 32.284 31.700 0.018 0.000 0.951 101 E N 1.230 121.432 120.200 0.003 0.000 2.568 101 E HA -0.094 4.256 4.350 0.000 0.000 0.262 101 E C -0.555 176.037 176.600 -0.014 0.000 0.961 101 E CA 0.542 56.935 56.400 -0.012 0.000 0.945 101 E CB -0.001 29.674 29.700 -0.041 0.000 0.924 101 E HN 0.222 nan 8.360 nan 0.000 0.467 102 D N 4.974 125.374 120.400 -0.000 0.000 2.359 102 D HA 0.130 4.770 4.640 0.000 0.000 0.250 102 D C -0.232 175.957 176.300 -0.185 0.000 1.264 102 D CA 0.035 54.050 54.000 0.025 0.000 0.911 102 D CB 0.096 41.014 40.800 0.195 0.000 1.056 102 D HN 0.271 nan 8.370 nan 0.000 0.499 103 L N 4.535 125.655 121.223 -0.171 0.000 2.259 103 L HA 0.352 4.692 4.340 0.000 0.000 0.288 103 L C -0.375 176.349 176.870 -0.244 0.000 1.051 103 L CA -0.819 53.825 54.840 -0.326 0.000 0.824 103 L CB -0.198 41.721 42.059 -0.233 0.000 1.206 103 L HN 0.194 nan 8.230 nan 0.000 0.429 104 F N 0.177 120.053 119.950 -0.123 0.000 2.620 104 F HA 0.618 5.145 4.527 0.000 0.000 0.320 104 F C -1.369 174.365 175.800 -0.111 0.000 1.069 104 F CA -2.192 55.765 58.000 -0.072 0.000 0.953 104 F CB 0.722 39.747 39.000 0.040 0.000 1.322 104 F HN 0.106 nan 8.300 nan 0.000 0.479 105 W N 2.165 123.649 121.300 0.307 0.000 2.342 105 W HA 0.649 5.309 4.660 -0.000 0.000 0.310 105 W C 0.698 177.335 176.519 0.197 0.000 1.128 105 W CA -0.469 56.974 57.345 0.163 0.000 1.322 105 W CB 1.000 30.443 29.460 -0.028 0.000 1.251 105 W HN 0.944 nan 8.180 nan 0.000 0.439 110 E N 1.032 121.088 120.200 -0.240 0.000 2.352 110 E HA 0.725 5.075 4.350 0.000 0.000 0.280 110 E C -3.366 172.578 176.600 -1.093 0.000 0.930 110 E CA -1.740 54.277 56.400 -0.638 0.000 0.765 110 E CB 1.061 30.550 29.700 -0.352 0.000 1.219 110 E HN 0.474 nan 8.360 nan 0.000 0.434 111 P HA 0.406 nan 4.420 nan 0.000 0.272 111 P C 0.195 177.178 177.300 -0.529 0.000 1.230 111 P CA 0.529 62.875 63.100 -1.256 0.000 0.788 111 P CB 0.214 31.294 31.700 -1.034 0.000 0.949 112 D N 1.782 122.011 120.400 -0.285 0.000 2.458 112 D HA -0.052 4.588 4.640 0.000 0.000 0.243 112 D C 1.419 177.653 176.300 -0.110 0.000 1.146 112 D CA -0.234 53.681 54.000 -0.142 0.000 0.877 112 D CB 0.052 40.821 40.800 -0.051 0.000 1.176 112 D HN 0.345 nan 8.370 nan 0.000 0.461 113 Q N 0.873 120.621 119.800 -0.086 0.000 2.133 113 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 113 Q C 2.832 178.844 176.000 0.020 0.000 0.991 113 Q CA 1.990 57.766 55.803 -0.045 0.000 0.867 113 Q CB -0.560 28.150 28.738 -0.046 0.000 0.911 113 Q HN 0.847 nan 8.270 nan 0.000 0.417 114 A N 1.408 124.243 122.820 0.026 0.000 1.877 114 A HA -0.205 4.115 4.320 0.000 0.000 0.216 114 A C 1.840 179.479 177.584 0.091 0.000 1.186 114 A CA 1.747 53.840 52.037 0.093 0.000 0.620 114 A CB -0.514 18.523 19.000 0.062 0.000 0.822 114 A HN 0.276 nan 8.150 nan 0.000 0.443 115 D N -0.256 120.161 120.400 0.028 0.000 2.149 115 D HA -0.118 4.522 4.640 0.000 0.000 0.198 115 D C 2.109 178.407 176.300 -0.004 0.000 0.990 115 D CA 1.589 55.595 54.000 0.010 0.000 0.839 115 D CB -0.231 40.568 40.800 -0.002 0.000 0.948 115 D HN 0.241 nan 8.370 nan 0.000 0.460 116 V N 0.720 120.625 119.914 -0.014 0.000 2.307 116 V HA -0.259 3.861 4.120 0.000 0.000 0.245 116 V C 2.269 178.386 176.094 0.038 0.000 1.045 116 V CA 1.406 63.696 62.300 -0.017 0.000 1.024 116 V CB -0.771 31.028 31.823 -0.040 0.000 0.651 116 V HN 0.171 nan 8.190 nan 0.000 0.449 117 Y N 1.537 121.819 120.300 -0.031 0.000 2.207 117 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 117 Y C 1.635 177.532 175.900 -0.005 0.000 1.156 117 Y CA 1.084 59.175 58.100 -0.015 0.000 1.182 117 Y CB -0.154 38.294 38.460 -0.019 0.000 0.979 117 Y HN 0.280 nan 8.280 nan 0.000 0.521 121 Q N 1.143 120.824 119.800 -0.199 0.000 1.994 121 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 121 Q C 1.638 177.569 176.000 -0.115 0.000 0.976 121 Q CA 1.080 56.755 55.803 -0.212 0.000 0.828 121 Q CB 0.179 28.688 28.738 -0.383 0.000 0.894 121 Q HN 0.232 nan 8.270 nan 0.000 0.432 122 E N 1.115 121.253 120.200 -0.103 0.000 2.118 122 E HA -0.173 4.177 4.350 0.000 0.000 0.195 122 E C 1.699 178.277 176.600 -0.037 0.000 0.992 122 E CA 0.923 57.287 56.400 -0.059 0.000 0.804 122 E CB -0.278 29.394 29.700 -0.047 0.000 0.741 122 E HN 0.302 nan 8.360 nan 0.000 0.458 123 N N 0.079 118.762 118.700 -0.029 0.000 2.120 123 N HA -0.143 4.597 4.740 0.000 0.000 0.188 123 N C 1.611 177.119 175.510 -0.003 0.000 1.024 123 N CA 1.766 54.813 53.050 -0.006 0.000 0.852 123 N CB -0.144 38.355 38.487 0.020 0.000 1.003 123 N HN 0.139 nan 8.380 nan 0.000 0.424 124 A N 0.166 122.983 122.820 -0.005 0.000 1.969 124 A HA -0.062 4.258 4.320 0.000 0.000 0.218 124 A C 2.196 179.776 177.584 -0.007 0.000 1.169 124 A CA 0.961 53.000 52.037 0.003 0.000 0.635 124 A CB -0.452 18.550 19.000 0.002 0.000 0.810 124 A HN 0.288 nan 8.150 nan 0.000 0.445 125 R N -1.057 119.432 120.500 -0.019 0.000 2.070 125 R HA -0.116 4.224 4.340 0.000 0.000 0.233 125 R C 2.115 178.406 176.300 -0.015 0.000 1.137 125 R CA 1.580 57.669 56.100 -0.017 0.000 0.945 125 R CB -0.447 29.838 30.300 -0.024 0.000 0.845 125 R HN 0.483 nan 8.270 nan 0.000 0.430 126 L N 0.462 121.674 121.223 -0.019 0.000 2.042 126 L HA -0.066 4.274 4.340 0.000 0.000 0.210 126 L C 1.975 178.829 176.870 -0.026 0.000 1.076 126 L CA 2.346 57.172 54.840 -0.024 0.000 0.749 126 L CB -1.143 40.897 42.059 -0.030 0.000 0.893 126 L HN 0.251 nan 8.230 nan 0.000 0.432 127 G N -0.844 107.944 108.800 -0.020 0.000 2.514 127 G HA2 -0.371 3.589 3.960 0.000 0.000 0.217 127 G HA3 -0.371 3.589 3.960 0.000 0.000 0.217 127 G C 1.764 176.659 174.900 -0.009 0.000 1.198 127 G CA 0.970 46.061 45.100 -0.015 0.000 0.780 127 G HN 0.362 nan 8.290 nan 0.000 0.565 128 R N 0.640 121.139 120.500 -0.003 0.000 2.096 128 R HA -0.022 4.318 4.340 0.000 0.000 0.240 128 R C 3.003 179.302 176.300 -0.003 0.000 1.139 128 R CA 1.750 57.850 56.100 0.000 0.000 0.952 128 R CB -0.735 29.566 30.300 0.001 0.000 0.854 128 R HN 0.341 nan 8.270 nan 0.000 0.436 129 A N 0.841 123.657 122.820 -0.007 0.000 1.873 129 A HA -0.201 4.119 4.320 0.000 0.000 0.218 129 A C 2.053 179.632 177.584 -0.008 0.000 1.193 129 A CA 1.743 53.776 52.037 -0.007 0.000 0.629 129 A CB -0.720 18.274 19.000 -0.010 0.000 0.826 129 A HN 0.247 nan 8.150 nan 0.000 0.447 130 I N -0.040 120.520 120.570 -0.017 0.000 2.236 130 I HA -0.322 3.848 4.170 0.000 0.000 0.249 130 I C 2.826 178.938 176.117 -0.007 0.000 1.102 130 I CA 1.702 62.989 61.300 -0.021 0.000 1.365 130 I CB -1.506 36.467 38.000 -0.045 0.000 1.051 130 I HN 0.408 nan 8.210 nan 0.000 0.420 131 A N 1.049 123.868 122.820 -0.002 0.000 2.014 131 A HA -0.173 4.147 4.320 0.000 0.000 0.218 131 A C 2.408 179.997 177.584 0.008 0.000 1.163 131 A CA 1.242 53.282 52.037 0.006 0.000 0.652 131 A CB -0.487 18.518 19.000 0.009 0.000 0.808 131 A HN 0.550 nan 8.150 nan 0.000 0.449 132 R N -0.526 119.977 120.500 0.005 0.000 2.276 132 R HA 0.243 4.583 4.340 0.000 0.000 0.196 132 R C 0.337 176.642 176.300 0.008 0.000 0.961 132 R CA -0.195 55.910 56.100 0.007 0.000 1.024 132 R CB -0.583 29.720 30.300 0.005 0.000 0.940 132 R HN 0.385 nan 8.270 nan 0.000 0.480 133 L N 2.376 123.603 121.223 0.007 0.000 2.489 133 L HA 0.073 4.413 4.340 0.000 0.000 0.285 133 L C -1.898 174.980 176.870 0.013 0.000 1.259 133 L CA -1.467 53.379 54.840 0.010 0.000 0.828 133 L CB 0.233 42.298 42.059 0.011 0.000 1.094 133 L HN 0.067 nan 8.230 nan 0.000 0.524 134 P HA 0.041 nan 4.420 nan 0.000 0.275 134 P C -0.026 177.287 177.300 0.020 0.000 1.227 134 P CA -0.289 62.821 63.100 0.016 0.000 0.781 134 P CB 0.646 32.355 31.700 0.015 0.000 0.906 135 E N 2.148 122.360 120.200 0.020 0.000 2.396 135 E HA -0.226 4.124 4.350 0.000 0.000 0.200 135 E C 1.274 177.890 176.600 0.027 0.000 1.023 135 E CA 1.103 57.518 56.400 0.024 0.000 0.857 135 E CB -0.055 29.657 29.700 0.020 0.000 0.775 135 E HN 0.506 nan 8.360 nan 0.000 0.525 136 A N -0.103 122.731 122.820 0.023 0.000 1.956 136 A HA -0.020 4.301 4.320 0.000 0.000 0.212 136 A C 1.881 179.481 177.584 0.027 0.000 1.188 136 A CA 0.380 52.431 52.037 0.024 0.000 0.675 136 A CB 0.072 19.083 19.000 0.019 0.000 0.845 136 A HN 0.140 nan 8.150 nan 0.000 0.455 137 Q N -0.752 119.063 119.800 0.026 0.000 2.302 137 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 137 Q C 2.138 178.159 176.000 0.035 0.000 0.936 137 Q CA 0.793 56.613 55.803 0.027 0.000 0.886 137 Q CB -0.039 28.712 28.738 0.022 0.000 0.986 137 Q HN 0.622 nan 8.270 nan 0.000 0.487 138 R N 0.637 121.157 120.500 0.035 0.000 2.094 138 R HA -0.188 4.152 4.340 0.000 0.000 0.239 138 R C 2.067 178.403 176.300 0.061 0.000 1.137 138 R CA 1.593 57.718 56.100 0.042 0.000 0.943 138 R CB -0.392 29.932 30.300 0.041 0.000 0.850 138 R HN 0.286 nan 8.270 nan 0.000 0.433 139 A N 0.649 123.507 122.820 0.064 0.000 2.032 139 A HA -0.156 4.164 4.320 0.000 0.000 0.221 139 A C 2.672 180.305 177.584 0.081 0.000 1.165 139 A CA 1.998 54.084 52.037 0.083 0.000 0.645 139 A CB -1.113 17.926 19.000 0.065 0.000 0.807 139 A HN 0.401 nan 8.150 nan 0.000 0.453 140 L N -0.430 120.829 121.223 0.060 0.000 1.994 140 L HA -0.069 4.271 4.340 0.000 0.000 0.208 140 L C 2.616 179.525 176.870 0.065 0.000 1.071 140 L CA 2.492 57.364 54.840 0.052 0.000 0.745 140 L CB -1.660 40.422 42.059 0.039 0.000 0.892 140 L HN 0.550 nan 8.230 nan 0.000 0.431 141 I N -0.803 119.812 120.570 0.075 0.000 2.127 141 I HA -0.328 3.842 4.170 0.000 0.000 0.241 141 I C 2.704 178.899 176.117 0.130 0.000 1.075 141 I CA 1.962 63.332 61.300 0.117 0.000 1.334 141 I CB -0.667 37.383 38.000 0.084 0.000 1.040 141 I HN 0.544 nan 8.210 nan 0.000 0.405 142 E N 0.492 120.747 120.200 0.092 0.000 2.114 142 E HA -0.259 4.091 4.350 0.000 0.000 0.199 142 E C 2.339 179.020 176.600 0.135 0.000 1.008 142 E CA 1.064 57.515 56.400 0.085 0.000 0.810 142 E CB -0.159 29.754 29.700 0.354 0.000 0.739 142 E HN 0.303 nan 8.360 nan 0.000 0.456 143 R N 0.096 120.692 120.500 0.159 0.000 2.127 143 R HA -0.086 4.254 4.340 0.000 0.000 0.238 143 R C 2.081 178.413 176.300 0.052 0.000 1.134 143 R CA 1.113 57.295 56.100 0.136 0.000 0.975 143 R CB -0.531 29.822 30.300 0.088 0.000 0.865 143 R HN 0.179 nan 8.270 nan 0.000 0.447 144 A N -0.292 122.522 122.820 -0.011 0.000 1.872 144 A HA -0.070 4.250 4.320 0.000 0.000 0.214 144 A C 1.671 179.085 177.584 -0.283 0.000 1.187 144 A CA 0.895 52.842 52.037 -0.150 0.000 0.614 144 A CB -0.509 18.366 19.000 -0.208 0.000 0.826 144 A HN 0.231 nan 8.150 nan 0.000 0.442 145 F N -1.233 118.568 119.950 -0.248 0.000 2.804 145 F HA 0.294 4.821 4.527 0.000 0.000 0.303 145 F C -0.092 175.459 175.800 -0.414 0.000 1.154 145 F CA 0.086 57.894 58.000 -0.320 0.000 1.401 145 F CB -0.078 38.654 39.000 -0.447 0.000 1.106 145 F HN 0.027 nan 8.300 nan 0.000 0.568 162 L N 0.750 121.976 121.223 0.005 0.000 4.130 162 L HA -0.233 4.107 4.340 0.000 0.000 0.472 162 L C 1.399 178.273 176.870 0.007 0.000 1.067 162 L CA 0.840 55.683 54.840 0.006 0.000 0.946 162 L CB -1.880 40.188 42.059 0.015 0.000 1.844 162 L HN 0.624 nan 8.230 nan 0.000 1.041 163 G N -0.227 108.576 108.800 0.005 0.000 2.471 163 G HA2 -0.115 3.845 3.960 0.000 0.000 0.211 163 G HA3 -0.115 3.845 3.960 0.000 0.000 0.211 163 G C 1.456 176.357 174.900 0.002 0.000 1.194 163 G CA 0.890 45.993 45.100 0.005 0.000 0.816 163 G HN 0.476 nan 8.290 nan 0.000 0.545 164 T N 0.176 114.729 114.554 -0.001 0.000 2.684 164 T HA -0.106 4.244 4.350 0.000 0.000 0.267 164 T C 2.399 177.096 174.700 -0.005 0.000 1.036 164 T CA 1.308 63.405 62.100 -0.004 0.000 1.148 164 T CB -0.349 68.514 68.868 -0.008 0.000 0.863 164 T HN 0.098 nan 8.240 nan 0.000 0.436 165 I N 1.238 121.805 120.570 -0.005 0.000 2.454 165 I HA -0.089 4.081 4.170 0.000 0.000 0.254 165 I C 2.684 178.803 176.117 0.004 0.000 1.156 165 I CA 1.388 62.685 61.300 -0.004 0.000 1.433 165 I CB -0.197 37.800 38.000 -0.005 0.000 1.082 165 I HN 0.235 nan 8.210 nan 0.000 0.432 166 K N -0.274 120.131 120.400 0.007 0.000 2.296 166 K HA -0.084 4.236 4.320 0.000 0.000 0.200 166 K C 2.002 178.607 176.600 0.010 0.000 1.048 166 K CA 1.224 57.518 56.287 0.012 0.000 0.966 166 K CB 0.123 32.630 32.500 0.013 0.000 0.754 166 K HN 0.253 nan 8.250 nan 0.000 0.466 167 S N 0.687 116.391 115.700 0.006 0.000 2.371 167 S HA 0.004 4.474 4.470 0.000 0.000 0.224 167 S C 1.767 176.371 174.600 0.006 0.000 1.029 167 S CA 0.482 58.685 58.200 0.005 0.000 0.978 167 S CB -0.090 63.112 63.200 0.003 0.000 0.833 167 S HN 0.283 nan 8.310 nan 0.000 0.466 168 R N 1.212 121.713 120.500 0.003 0.000 2.081 168 R HA 0.046 4.386 4.340 0.000 0.000 0.235 168 R C 2.163 178.469 176.300 0.010 0.000 1.131 168 R CA 1.098 57.200 56.100 0.003 0.000 0.960 168 R CB -1.006 29.289 30.300 -0.008 0.000 0.856 168 R HN 0.458 nan 8.270 nan 0.000 0.436 169 I N 0.180 120.757 120.570 0.012 0.000 2.226 169 I HA -0.277 3.893 4.170 0.000 0.000 0.245 169 I C 2.635 178.762 176.117 0.017 0.000 1.100 169 I CA 1.121 62.431 61.300 0.017 0.000 1.374 169 I CB -0.301 37.712 38.000 0.021 0.000 1.057 169 I HN 0.044 nan 8.210 nan 0.000 0.413 170 R N 1.405 121.913 120.500 0.013 0.000 2.097 170 R HA -0.217 4.123 4.340 0.000 0.000 0.236 170 R C 2.198 178.505 176.300 0.013 0.000 1.135 170 R CA 1.812 57.918 56.100 0.010 0.000 0.934 170 R CB -0.931 29.374 30.300 0.008 0.000 0.846 170 R HN 0.216 nan 8.270 nan 0.000 0.431 171 L N 0.203 121.436 121.223 0.016 0.000 1.989 171 L HA -0.089 4.251 4.340 0.000 0.000 0.211 171 L C 2.204 179.096 176.870 0.036 0.000 1.071 171 L CA 2.479 57.332 54.840 0.023 0.000 0.749 171 L CB -1.029 41.042 42.059 0.021 0.000 0.890 171 L HN 0.339 nan 8.230 nan 0.000 0.431 172 A N -1.183 121.661 122.820 0.041 0.000 2.019 172 A HA -0.164 4.156 4.320 0.000 0.000 0.219 172 A C 2.308 179.937 177.584 0.075 0.000 1.164 172 A CA 1.789 53.868 52.037 0.071 0.000 0.644 172 A CB -0.805 18.232 19.000 0.061 0.000 0.805 172 A HN 0.521 nan 8.150 nan 0.000 0.449 173 L N -0.651 120.591 121.223 0.032 0.000 2.072 173 L HA -0.149 4.191 4.340 0.000 0.000 0.205 173 L C 2.026 178.884 176.870 -0.021 0.000 1.079 173 L CA 1.328 56.166 54.840 -0.003 0.000 0.752 173 L CB -0.407 41.645 42.059 -0.011 0.000 0.906 173 L HN 0.323 nan 8.230 nan 0.000 0.436 174 D N -0.330 120.070 120.400 -0.000 0.000 2.104 174 D HA -0.178 4.462 4.640 0.000 0.000 0.194 174 D C 2.271 178.574 176.300 0.006 0.000 0.994 174 D CA 0.922 54.919 54.000 -0.004 0.000 0.830 174 D CB -0.233 40.572 40.800 0.008 0.000 0.959 174 D HN 0.149 nan 8.370 nan 0.000 0.452 175 R N 0.737 121.267 120.500 0.051 0.000 2.094 175 R HA -0.127 4.213 4.340 0.000 0.000 0.239 175 R C 2.576 178.906 176.300 0.050 0.000 1.137 175 R CA 0.425 56.591 56.100 0.110 0.000 0.943 175 R CB -1.447 28.975 30.300 0.202 0.000 0.850 175 R HN 0.307 nan 8.270 nan 0.000 0.433 176 L N 1.074 122.248 121.223 -0.081 0.000 2.089 176 L HA -0.238 4.102 4.340 0.000 0.000 0.213 176 L C 2.633 179.292 176.870 -0.351 0.000 1.079 176 L CA 1.493 56.012 54.840 -0.535 0.000 0.758 176 L CB -0.094 41.643 42.059 -0.535 0.000 0.891 176 L HN 0.108 nan 8.230 nan 0.000 0.433 177 R N 0.042 120.437 120.500 -0.175 0.000 2.080 177 R HA -0.205 4.135 4.340 0.000 0.000 0.236 177 R C 1.998 178.251 176.300 -0.079 0.000 1.137 177 R CA 1.749 57.774 56.100 -0.124 0.000 0.943 177 R CB -1.033 29.221 30.300 -0.077 0.000 0.846 177 R HN 0.590 nan 8.270 nan 0.000 0.431 178 Q N -0.238 119.546 119.800 -0.027 0.000 2.585 178 Q HA -0.136 4.204 4.340 0.000 0.000 0.219 178 Q C 0.161 176.149 176.000 -0.021 0.000 0.984 178 Q CA 0.913 56.715 55.803 -0.003 0.000 0.915 178 Q CB -0.232 28.532 28.738 0.044 0.000 0.967 178 Q HN 0.399 nan 8.270 nan 0.000 0.530 179 H N 0.000 118.997 119.070 -0.122 0.000 2.539 179 H HA 0.000 4.556 4.556 0.000 0.000 0.296 179 H CA 0.000 55.985 56.048 -0.104 0.000 1.023 179 H CB 0.000 29.653 29.762 -0.182 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496