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 2ibz_1_F DATA FIRST_RESID 3 DATA SEQUENCE QSFTSIARIG DYILKSPVLS KLCVPVANQF INLAGYKKLG LKFDDLIAEE DATA SEQUENCE NPIMQTALRR LPEDESYARA YRIIRAHQTE LTHHLLPRNE WIKAQEDVPY DATA SEQUENCE LLPYILEAEA AAKEKDELDN IEVSK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.907 176.000 -0.155 0.000 1.003 3 Q CA 0.000 55.737 55.803 -0.110 0.000 1.022 3 Q CB 0.000 28.659 28.738 -0.132 0.000 1.108 4 S N 2.194 117.837 115.700 -0.094 0.000 2.585 4 S HA 0.310 4.780 4.470 0.000 0.000 0.273 4 S C 0.559 175.103 174.600 -0.094 0.000 1.339 4 S CA -0.388 57.783 58.200 -0.048 0.000 1.028 4 S CB 0.326 63.536 63.200 0.018 0.000 0.906 4 S HN 0.566 nan 8.310 nan 0.000 0.528 5 F N 0.948 120.905 119.950 0.012 0.000 2.407 5 F HA 0.007 4.534 4.527 0.000 0.000 0.299 5 F C 2.768 178.571 175.800 0.006 0.000 1.097 5 F CA 1.194 59.203 58.000 0.014 0.000 1.422 5 F CB -0.733 38.278 39.000 0.019 0.000 1.067 5 F HN 0.622 nan 8.300 nan 0.000 0.539 6 T N -1.480 113.168 114.554 0.157 0.000 2.746 6 T HA -0.215 4.135 4.350 0.000 0.000 0.267 6 T C 2.301 177.029 174.700 0.047 0.000 1.039 6 T CA 1.666 63.819 62.100 0.089 0.000 1.142 6 T CB -0.417 68.487 68.868 0.060 0.000 0.866 6 T HN 0.261 nan 8.240 nan 0.000 0.444 7 S N 0.497 116.207 115.700 0.017 0.000 2.387 7 S HA 0.012 4.482 4.470 0.000 0.000 0.226 7 S C 2.051 176.635 174.600 -0.026 0.000 1.026 7 S CA 0.638 58.828 58.200 -0.016 0.000 0.972 7 S CB -0.443 62.734 63.200 -0.039 0.000 0.814 7 S HN 0.470 nan 8.310 nan 0.000 0.477 8 I N 1.650 122.196 120.570 -0.040 0.000 2.315 8 I HA -0.111 4.060 4.170 0.000 0.000 0.248 8 I C 2.814 178.937 176.117 0.010 0.000 1.117 8 I CA 1.058 62.330 61.300 -0.047 0.000 1.404 8 I CB -0.476 37.461 38.000 -0.104 0.000 1.071 8 I HN 0.390 nan 8.210 nan 0.000 0.419 9 A N 0.706 123.558 122.820 0.053 0.000 1.898 9 A HA -0.223 4.097 4.320 0.000 0.000 0.216 9 A C 2.434 180.045 177.584 0.045 0.000 1.181 9 A CA 1.530 53.604 52.037 0.061 0.000 0.620 9 A CB -0.597 18.450 19.000 0.079 0.000 0.819 9 A HN 0.311 nan 8.150 nan 0.000 0.442 10 R N -0.207 120.314 120.500 0.035 0.000 2.103 10 R HA -0.157 4.183 4.340 0.000 0.000 0.234 10 R C 2.019 178.347 176.300 0.046 0.000 1.132 10 R CA 2.197 58.318 56.100 0.034 0.000 0.925 10 R CB -0.509 29.797 30.300 0.009 0.000 0.842 10 R HN 0.539 nan 8.270 nan 0.000 0.430 11 I N -0.020 120.555 120.570 0.010 0.000 2.163 11 I HA -0.209 3.961 4.170 0.000 0.000 0.243 11 I C 2.543 178.696 176.117 0.060 0.000 1.085 11 I CA 1.586 62.890 61.300 0.006 0.000 1.347 11 I CB -0.698 37.279 38.000 -0.039 0.000 1.044 11 I HN 0.457 nan 8.210 nan 0.000 0.408 12 G N 0.358 109.178 108.800 0.034 0.000 2.418 12 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 12 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 12 G C 1.289 176.220 174.900 0.052 0.000 1.158 12 G CA 0.990 46.108 45.100 0.031 0.000 0.771 12 G HN 0.286 nan 8.290 nan 0.000 0.545 13 D N -0.720 119.718 120.400 0.063 0.000 2.144 13 D HA -0.100 4.540 4.640 0.000 0.000 0.200 13 D C 1.890 178.232 176.300 0.069 0.000 0.978 13 D CA 0.602 54.635 54.000 0.055 0.000 0.833 13 D CB -0.303 40.527 40.800 0.050 0.000 0.961 13 D HN 0.429 nan 8.370 nan 0.000 0.470 14 Y N 1.232 121.525 120.300 -0.012 0.000 2.224 14 Y HA -0.149 4.401 4.550 0.000 0.000 0.289 14 Y C 2.141 178.032 175.900 -0.015 0.000 1.146 14 Y CA 1.306 59.398 58.100 -0.013 0.000 1.182 14 Y CB -0.156 38.295 38.460 -0.015 0.000 0.983 14 Y HN -0.094 nan 8.280 nan 0.000 0.524 15 I N -0.976 119.684 120.570 0.151 0.000 2.286 15 I HA -0.255 3.915 4.170 0.000 0.000 0.245 15 I C 1.882 177.984 176.117 -0.025 0.000 1.104 15 I CA 0.638 61.976 61.300 0.064 0.000 1.397 15 I CB -0.330 37.716 38.000 0.076 0.000 1.072 15 I HN 0.216 nan 8.210 nan 0.000 0.417 16 L N 0.776 121.990 121.223 -0.014 0.000 2.191 16 L HA -0.162 4.178 4.340 0.000 0.000 0.212 16 L C 2.308 179.147 176.870 -0.052 0.000 1.103 16 L CA 1.757 56.582 54.840 -0.025 0.000 0.769 16 L CB -0.761 41.294 42.059 -0.008 0.000 0.908 16 L HN 0.142 nan 8.230 nan 0.000 0.438 17 K N -1.391 118.956 120.400 -0.088 0.000 2.067 17 K HA 0.029 4.349 4.320 0.000 0.000 0.203 17 K C 1.034 177.552 176.600 -0.137 0.000 1.048 17 K CA 0.534 56.756 56.287 -0.109 0.000 0.954 17 K CB -0.125 32.298 32.500 -0.128 0.000 0.737 17 K HN 0.182 nan 8.250 nan 0.000 0.444 18 S N 2.103 117.677 115.700 -0.209 0.000 2.481 18 S HA 0.088 4.558 4.470 0.000 0.000 0.282 18 S C -2.087 172.450 174.600 -0.105 0.000 1.243 18 S CA -1.432 56.653 58.200 -0.191 0.000 1.078 18 S CB 0.755 63.786 63.200 -0.281 0.000 0.916 18 S HN -0.086 nan 8.310 nan 0.000 0.495 19 P HA -0.079 nan 4.420 nan 0.000 0.225 19 P C 1.266 178.544 177.300 -0.036 0.000 1.148 19 P CA 0.488 63.559 63.100 -0.047 0.000 0.779 19 P CB 0.065 31.741 31.700 -0.039 0.000 0.780 20 V N -0.607 119.283 119.914 -0.040 0.000 2.255 20 V HA -0.184 3.936 4.120 0.000 0.000 0.243 20 V C 2.309 178.392 176.094 -0.017 0.000 1.038 20 V CA 1.559 63.845 62.300 -0.024 0.000 1.008 20 V CB -1.263 30.549 31.823 -0.020 0.000 0.645 20 V HN 0.027 nan 8.190 nan 0.000 0.449 21 L N 0.346 121.557 121.223 -0.020 0.000 2.027 21 L HA -0.085 4.255 4.340 0.000 0.000 0.206 21 L C 2.749 179.612 176.870 -0.011 0.000 1.074 21 L CA 2.230 57.067 54.840 -0.005 0.000 0.745 21 L CB -1.833 40.236 42.059 0.016 0.000 0.898 21 L HN 0.486 nan 8.230 nan 0.000 0.433 22 S N -0.114 115.572 115.700 -0.024 0.000 2.392 22 S HA -0.243 4.227 4.470 0.000 0.000 0.232 22 S C 1.926 176.518 174.600 -0.012 0.000 1.041 22 S CA 1.643 59.831 58.200 -0.020 0.000 1.026 22 S CB -0.001 63.182 63.200 -0.030 0.000 0.845 22 S HN 0.447 nan 8.310 nan 0.000 0.465 23 K N -0.216 120.177 120.400 -0.012 0.000 2.305 23 K HA 0.149 4.469 4.320 0.000 0.000 0.199 23 K C 1.861 178.459 176.600 -0.003 0.000 1.047 23 K CA 0.571 56.854 56.287 -0.006 0.000 0.976 23 K CB -0.105 32.391 32.500 -0.007 0.000 0.765 23 K HN 0.296 nan 8.250 nan 0.000 0.474 24 L N 0.294 121.515 121.223 -0.004 0.000 2.102 24 L HA -0.042 4.298 4.340 0.000 0.000 0.202 24 L C 1.849 178.717 176.870 -0.003 0.000 1.076 24 L CA 1.599 56.438 54.840 -0.002 0.000 0.761 24 L CB -0.237 41.821 42.059 -0.002 0.000 0.921 24 L HN 0.101 nan 8.230 nan 0.000 0.444 25 C N -1.900 117.396 119.300 -0.006 0.000 2.544 25 C HA 0.024 4.484 4.460 0.000 0.000 0.280 25 C C 2.643 177.626 174.990 -0.011 0.000 1.295 25 C CA 0.469 59.479 59.018 -0.014 0.000 1.702 25 C CB -0.594 27.135 27.740 -0.018 0.000 2.090 25 C HN 0.414 nan 8.230 nan 0.000 0.493 26 V N 2.412 122.323 119.914 -0.006 0.000 2.277 26 V HA -0.229 3.891 4.120 0.000 0.000 0.253 26 V C -0.230 175.872 176.094 0.013 0.000 1.067 26 V CA 2.636 64.937 62.300 0.002 0.000 1.047 26 V CB -1.955 29.871 31.823 0.004 0.000 0.649 26 V HN 0.404 nan 8.190 nan 0.000 0.447 27 P HA -0.093 nan 4.420 nan 0.000 0.216 27 P C 1.876 179.194 177.300 0.030 0.000 1.150 27 P CA 1.200 64.313 63.100 0.021 0.000 0.837 27 P CB -0.066 31.644 31.700 0.016 0.000 0.786 28 V N 0.310 120.237 119.914 0.021 0.000 2.261 28 V HA -0.262 3.859 4.120 0.000 0.000 0.246 28 V C 2.477 178.604 176.094 0.054 0.000 1.047 28 V CA 2.305 64.622 62.300 0.029 0.000 1.015 28 V CB -1.800 30.023 31.823 0.001 0.000 0.642 28 V HN 0.099 nan 8.190 nan 0.000 0.446 29 A N -0.035 122.798 122.820 0.022 0.000 1.908 29 A HA -0.289 4.031 4.320 0.000 0.000 0.218 29 A C 2.117 179.776 177.584 0.126 0.000 1.181 29 A CA 2.276 54.336 52.037 0.038 0.000 0.627 29 A CB -0.878 18.113 19.000 -0.015 0.000 0.818 29 A HN 0.666 nan 8.150 nan 0.000 0.445 30 N N -1.134 117.616 118.700 0.083 0.000 2.166 30 N HA -0.211 4.529 4.740 0.000 0.000 0.186 30 N C 2.035 177.596 175.510 0.085 0.000 1.019 30 N CA 1.553 54.650 53.050 0.078 0.000 0.856 30 N CB -0.072 38.446 38.487 0.051 0.000 0.993 30 N HN 0.610 nan 8.380 nan 0.000 0.426 31 Q N 0.761 120.616 119.800 0.093 0.000 2.123 31 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 31 Q C 1.684 177.753 176.000 0.115 0.000 0.966 31 Q CA 1.149 57.001 55.803 0.081 0.000 0.845 31 Q CB -0.441 28.340 28.738 0.072 0.000 0.907 31 Q HN 0.382 nan 8.270 nan 0.000 0.439 32 F N -0.029 119.921 119.950 -0.000 0.000 2.102 32 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 32 F C 1.683 177.492 175.800 0.016 0.000 1.105 32 F CA 1.434 59.438 58.000 0.007 0.000 1.239 32 F CB -0.119 38.885 39.000 0.006 0.000 0.991 32 F HN 0.100 nan 8.300 nan 0.000 0.474 33 I N 0.600 121.268 120.570 0.162 0.000 2.286 33 I HA -0.338 3.832 4.170 0.000 0.000 0.248 33 I C 1.910 177.936 176.117 -0.152 0.000 1.115 33 I CA 1.207 62.532 61.300 0.042 0.000 1.392 33 I CB -0.620 37.466 38.000 0.142 0.000 1.065 33 I HN 0.249 nan 8.210 nan 0.000 0.418 34 N N 0.749 119.385 118.700 -0.107 0.000 2.216 34 N HA -0.070 4.670 4.740 0.000 0.000 0.183 34 N C 1.939 177.340 175.510 -0.182 0.000 1.017 34 N CA 1.128 54.090 53.050 -0.147 0.000 0.861 34 N CB -0.164 38.286 38.487 -0.062 0.000 0.986 34 N HN 0.348 nan 8.380 nan 0.000 0.428 35 L N 0.667 121.792 121.223 -0.164 0.000 2.156 35 L HA -0.009 4.331 4.340 0.000 0.000 0.208 35 L C 2.420 179.154 176.870 -0.228 0.000 1.095 35 L CA 0.546 55.285 54.840 -0.169 0.000 0.770 35 L CB -0.476 41.503 42.059 -0.134 0.000 0.914 35 L HN 0.071 nan 8.230 nan 0.000 0.439 36 A N 0.166 122.800 122.820 -0.310 0.000 1.892 36 A HA -0.155 4.165 4.320 0.000 0.000 0.218 36 A C 2.070 179.558 177.584 -0.161 0.000 1.188 36 A CA 2.060 53.951 52.037 -0.244 0.000 0.631 36 A CB -0.931 17.993 19.000 -0.126 0.000 0.822 36 A HN 0.567 nan 8.150 nan 0.000 0.447 37 G N -2.311 106.325 108.800 -0.274 0.000 2.199 37 G HA2 -0.417 3.543 3.960 0.000 0.000 0.254 37 G HA3 -0.417 3.543 3.960 0.000 0.000 0.254 37 G C 0.837 175.559 174.900 -0.295 0.000 0.982 37 G CA 0.985 45.902 45.100 -0.304 0.000 0.632 37 G HN 1.405 nan 8.290 nan 0.000 0.529 38 Y N 0.494 120.706 120.300 -0.146 0.000 2.315 38 Y HA 0.154 4.704 4.550 0.000 0.000 0.288 38 Y C 2.352 178.171 175.900 -0.136 0.000 1.154 38 Y CA 1.644 59.674 58.100 -0.118 0.000 1.229 38 Y CB -0.467 37.965 38.460 -0.047 0.000 0.980 38 Y HN 0.276 nan 8.280 nan 0.000 0.540 39 K N 0.748 120.834 120.400 -0.522 0.000 2.211 39 K HA -0.090 4.230 4.320 0.000 0.000 0.203 39 K C 1.703 178.071 176.600 -0.387 0.000 1.050 39 K CA 1.381 57.474 56.287 -0.323 0.000 0.945 39 K CB -0.112 32.172 32.500 -0.359 0.000 0.732 39 K HN 0.386 nan 8.250 nan 0.000 0.451 40 K N 0.156 120.147 120.400 -0.682 0.000 2.439 40 K HA -0.036 4.284 4.320 0.000 0.000 0.197 40 K C 1.088 177.401 176.600 -0.479 0.000 1.041 40 K CA 0.460 56.067 56.287 -1.133 0.000 0.970 40 K CB 0.226 32.009 32.500 -1.195 0.000 0.773 40 K HN -0.050 nan 8.250 nan 0.000 0.479 41 L N -0.699 120.378 121.223 -0.243 0.000 2.607 41 L HA 0.216 4.556 4.340 0.000 0.000 0.228 41 L C 0.973 177.813 176.870 -0.049 0.000 1.123 41 L CA 0.720 55.496 54.840 -0.106 0.000 0.890 41 L CB 0.240 42.246 42.059 -0.088 0.000 1.103 41 L HN 0.351 nan 8.230 nan 0.000 0.468 42 G N -0.397 108.391 108.800 -0.020 0.000 2.132 42 G HA2 -0.230 3.730 3.960 0.000 0.000 0.228 42 G HA3 -0.230 3.730 3.960 0.000 0.000 0.228 42 G C 0.148 175.077 174.900 0.049 0.000 1.000 42 G CA 0.161 45.284 45.100 0.038 0.000 0.693 42 G HN 0.240 nan 8.290 nan 0.000 0.515 43 L N -0.511 120.765 121.223 0.088 0.000 2.352 43 L HA 0.680 5.020 4.340 0.000 0.000 0.269 43 L C 0.667 177.704 176.870 0.279 0.000 1.034 43 L CA -0.987 53.934 54.840 0.135 0.000 0.806 43 L CB 1.418 43.534 42.059 0.096 0.000 1.244 43 L HN -0.016 nan 8.230 nan 0.000 0.447 44 K N 0.215 120.745 120.400 0.215 0.000 2.203 44 K HA 0.229 4.549 4.320 0.000 0.000 0.251 44 K C 0.388 177.033 176.600 0.075 0.000 0.944 44 K CA -0.676 55.784 56.287 0.288 0.000 0.829 44 K CB 1.940 34.628 32.500 0.313 0.000 1.125 44 K HN 0.344 nan 8.250 nan 0.000 0.430 45 F N 2.403 122.297 119.950 -0.093 0.000 2.091 45 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 45 F C 1.270 176.948 175.800 -0.204 0.000 1.103 45 F CA 2.030 59.780 58.000 -0.417 0.000 1.228 45 F CB 0.071 38.930 39.000 -0.236 0.000 0.984 45 F HN 0.647 nan 8.300 nan 0.000 0.477 46 D N 0.345 120.610 120.400 -0.224 0.000 2.265 46 D HA -0.165 4.475 4.640 0.000 0.000 0.208 46 D C 1.731 177.831 176.300 -0.333 0.000 0.977 46 D CA 1.354 55.118 54.000 -0.393 0.000 0.871 46 D CB -0.481 39.950 40.800 -0.615 0.000 0.925 46 D HN 0.414 nan 8.370 nan 0.000 0.485 47 D N -0.412 119.894 120.400 -0.157 0.000 2.269 47 D HA -0.074 4.566 4.640 0.000 0.000 0.208 47 D C 1.657 177.833 176.300 -0.208 0.000 0.963 47 D CA 0.261 54.214 54.000 -0.079 0.000 0.864 47 D CB 0.129 40.925 40.800 -0.008 0.000 0.936 47 D HN 0.190 nan 8.370 nan 0.000 0.505 48 L N 0.637 121.617 121.223 -0.405 0.000 2.492 48 L HA 0.138 4.478 4.340 0.000 0.000 0.223 48 L C 0.814 177.466 176.870 -0.363 0.000 1.132 48 L CA 0.073 54.662 54.840 -0.418 0.000 0.850 48 L CB -0.402 41.295 42.059 -0.605 0.000 0.966 48 L HN -0.052 nan 8.230 nan 0.000 0.454 49 I N 0.762 121.110 120.570 -0.370 0.000 2.598 49 I HA 0.011 4.181 4.170 0.000 0.000 0.284 49 I C 1.000 177.073 176.117 -0.074 0.000 1.140 49 I CA -0.225 60.973 61.300 -0.170 0.000 1.420 49 I CB 0.384 38.331 38.000 -0.088 0.000 1.387 49 I HN 0.081 nan 8.210 nan 0.000 0.553 50 A N 6.107 128.913 122.820 -0.022 0.000 2.545 50 A HA 0.028 4.348 4.320 0.000 0.000 0.253 50 A C 1.177 178.766 177.584 0.009 0.000 1.074 50 A CA -0.128 51.905 52.037 -0.006 0.000 0.760 50 A CB -0.118 18.887 19.000 0.008 0.000 1.005 50 A HN 0.922 nan 8.150 nan 0.000 0.506 51 E N 1.690 121.889 120.200 -0.001 0.000 2.472 51 E HA 0.026 4.376 4.350 0.000 0.000 0.196 51 E C -0.362 176.242 176.600 0.007 0.000 1.033 51 E CA 0.233 56.634 56.400 0.001 0.000 0.886 51 E CB 0.022 29.718 29.700 -0.008 0.000 0.944 51 E HN 0.658 nan 8.360 nan 0.000 0.492 52 E N 3.025 123.230 120.200 0.009 0.000 2.346 52 E HA 0.117 4.467 4.350 0.000 0.000 0.317 52 E C -0.685 175.922 176.600 0.013 0.000 1.404 52 E CA -0.106 56.299 56.400 0.009 0.000 1.534 52 E CB -0.478 29.226 29.700 0.007 0.000 1.309 52 E HN 0.371 nan 8.360 nan 0.000 0.499 53 N N -1.204 117.506 118.700 0.015 0.000 2.710 53 N HA 0.192 4.932 4.740 0.000 0.000 0.257 53 N C -2.458 173.062 175.510 0.018 0.000 1.327 53 N CA -1.507 51.554 53.050 0.019 0.000 0.861 53 N CB 1.928 40.432 38.487 0.029 0.000 1.532 53 N HN -0.233 nan 8.380 nan 0.000 0.499 54 P HA -0.094 nan 4.420 nan 0.000 0.216 54 P C 1.578 178.888 177.300 0.018 0.000 1.150 54 P CA 0.821 63.930 63.100 0.015 0.000 0.837 54 P CB 0.358 32.066 31.700 0.015 0.000 0.786 55 I N -0.561 120.026 120.570 0.028 0.000 2.142 55 I HA -0.185 3.985 4.170 0.000 0.000 0.240 55 I C 2.525 178.655 176.117 0.020 0.000 1.078 55 I CA 1.474 62.794 61.300 0.033 0.000 1.343 55 I CB -1.397 36.638 38.000 0.059 0.000 1.046 55 I HN -0.022 nan 8.210 nan 0.000 0.405 56 M N -0.033 119.579 119.600 0.021 0.000 2.279 56 M HA -0.177 4.303 4.480 0.000 0.000 0.264 56 M C 2.122 178.414 176.300 -0.013 0.000 1.062 56 M CA 1.388 56.687 55.300 -0.002 0.000 1.099 56 M CB -0.875 31.729 32.600 0.007 0.000 1.394 56 M HN 0.299 nan 8.290 nan 0.000 0.426 57 Q N -0.908 118.890 119.800 -0.005 0.000 2.137 57 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 57 Q C 2.062 178.052 176.000 -0.016 0.000 0.960 57 Q CA 1.474 57.271 55.803 -0.011 0.000 0.847 57 Q CB -0.761 27.974 28.738 -0.004 0.000 0.915 57 Q HN 0.442 nan 8.270 nan 0.000 0.448 58 T N 1.557 116.107 114.554 -0.006 0.000 2.708 58 T HA -0.132 4.218 4.350 0.000 0.000 0.266 58 T C 1.840 176.532 174.700 -0.014 0.000 1.037 58 T CA 1.561 63.659 62.100 -0.004 0.000 1.146 58 T CB -0.248 68.627 68.868 0.012 0.000 0.865 58 T HN 0.400 nan 8.240 nan 0.000 0.435 59 A N 1.240 124.052 122.820 -0.012 0.000 1.877 59 A HA 0.001 4.322 4.320 0.000 0.000 0.216 59 A C 2.298 179.815 177.584 -0.113 0.000 1.186 59 A CA 1.279 53.303 52.037 -0.022 0.000 0.620 59 A CB -0.915 18.076 19.000 -0.014 0.000 0.822 59 A HN 0.480 nan 8.150 nan 0.000 0.443 60 L N -1.249 119.920 121.223 -0.090 0.000 2.191 60 L HA -0.137 4.203 4.340 0.000 0.000 0.212 60 L C 2.760 179.557 176.870 -0.121 0.000 1.103 60 L CA 1.402 56.181 54.840 -0.103 0.000 0.769 60 L CB -0.387 41.638 42.059 -0.056 0.000 0.908 60 L HN 0.457 nan 8.230 nan 0.000 0.438 61 R N 0.289 120.732 120.500 -0.095 0.000 2.090 61 R HA -0.124 4.216 4.340 0.000 0.000 0.228 61 R C 2.217 178.446 176.300 -0.118 0.000 1.110 61 R CA 1.149 57.198 56.100 -0.084 0.000 0.973 61 R CB 0.073 30.344 30.300 -0.048 0.000 0.869 61 R HN 0.134 nan 8.270 nan 0.000 0.440 62 R N -0.097 120.312 120.500 -0.153 0.000 2.299 62 R HA 0.070 4.410 4.340 0.000 0.000 0.197 62 R C -0.053 175.996 176.300 -0.418 0.000 0.971 62 R CA -0.071 55.916 56.100 -0.187 0.000 1.030 62 R CB -0.004 30.260 30.300 -0.061 0.000 0.932 62 R HN 0.039 nan 8.270 nan 0.000 0.477 63 L N 2.624 123.540 121.223 -0.512 0.000 2.455 63 L HA 0.147 4.487 4.340 0.000 0.000 0.272 63 L C -2.038 174.643 176.870 -0.315 0.000 1.174 63 L CA -1.786 52.711 54.840 -0.573 0.000 0.869 63 L CB 0.272 42.115 42.059 -0.360 0.000 1.130 63 L HN -0.022 nan 8.230 nan 0.000 0.474 64 P HA 0.008 nan 4.420 nan 0.000 0.269 64 P C 0.317 177.487 177.300 -0.216 0.000 1.209 64 P CA -0.089 62.921 63.100 -0.150 0.000 0.776 64 P CB 0.611 32.275 31.700 -0.059 0.000 0.876 65 E N 1.174 121.221 120.200 -0.254 0.000 2.113 65 E HA -0.268 4.082 4.350 0.000 0.000 0.210 65 E C 1.332 177.577 176.600 -0.591 0.000 1.040 65 E CA 1.857 57.965 56.400 -0.487 0.000 0.847 65 E CB -0.163 29.324 29.700 -0.355 0.000 0.755 65 E HN 0.545 nan 8.360 nan 0.000 0.459 66 D N 0.124 120.373 120.400 -0.252 0.000 2.149 66 D HA -0.156 4.484 4.640 0.000 0.000 0.198 66 D C 1.833 178.069 176.300 -0.106 0.000 0.990 66 D CA 0.934 54.877 54.000 -0.094 0.000 0.839 66 D CB -0.111 40.681 40.800 -0.014 0.000 0.948 66 D HN 0.277 nan 8.370 nan 0.000 0.460 67 E N 0.499 120.608 120.200 -0.151 0.000 2.107 67 E HA -0.082 4.268 4.350 0.000 0.000 0.191 67 E C 2.070 178.560 176.600 -0.184 0.000 0.982 67 E CA 0.268 56.560 56.400 -0.179 0.000 0.809 67 E CB -0.081 29.521 29.700 -0.163 0.000 0.756 67 E HN 0.058 nan 8.360 nan 0.000 0.459 68 S N 0.101 115.667 115.700 -0.223 0.000 2.356 68 S HA -0.151 4.319 4.470 0.000 0.000 0.223 68 S C 1.946 176.498 174.600 -0.081 0.000 1.032 68 S CA 1.034 59.116 58.200 -0.196 0.000 1.005 68 S CB -0.300 62.717 63.200 -0.305 0.000 0.867 68 S HN 0.350 nan 8.310 nan 0.000 0.449 69 Y N 1.206 121.493 120.300 -0.021 0.000 2.293 69 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 69 Y C 2.750 178.665 175.900 0.025 0.000 1.137 69 Y CA 0.359 58.460 58.100 0.001 0.000 1.202 69 Y CB -0.365 38.089 38.460 -0.009 0.000 0.990 69 Y HN 0.394 nan 8.280 nan 0.000 0.537 70 A N 0.634 123.531 122.820 0.128 0.000 1.873 70 A HA -0.207 4.113 4.320 0.000 0.000 0.215 70 A C 2.201 179.827 177.584 0.070 0.000 1.186 70 A CA 1.592 53.683 52.037 0.089 0.000 0.616 70 A CB -0.689 18.301 19.000 -0.016 0.000 0.823 70 A HN 0.389 nan 8.150 nan 0.000 0.442 71 R N -0.393 120.101 120.500 -0.010 0.000 2.091 71 R HA -0.147 4.193 4.340 0.000 0.000 0.238 71 R C 2.319 178.654 176.300 0.057 0.000 1.136 71 R CA 1.471 57.575 56.100 0.006 0.000 0.959 71 R CB -0.409 29.905 30.300 0.024 0.000 0.856 71 R HN 0.463 nan 8.270 nan 0.000 0.437 72 A N 0.073 122.950 122.820 0.094 0.000 1.883 72 A HA -0.240 4.080 4.320 0.000 0.000 0.217 72 A C 2.015 179.675 177.584 0.127 0.000 1.186 72 A CA 1.478 53.584 52.037 0.114 0.000 0.624 72 A CB -0.920 18.170 19.000 0.150 0.000 0.822 72 A HN 0.611 nan 8.150 nan 0.000 0.444 73 Y N 0.590 120.919 120.300 0.048 0.000 2.200 73 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 73 Y C 2.473 178.394 175.900 0.036 0.000 1.137 73 Y CA 1.853 59.976 58.100 0.037 0.000 1.163 73 Y CB -0.349 38.130 38.460 0.031 0.000 0.988 73 Y HN 0.252 nan 8.280 nan 0.000 0.518 74 R N -0.087 120.338 120.500 -0.125 0.000 2.081 74 R HA -0.147 4.193 4.340 0.000 0.000 0.235 74 R C 2.307 178.506 176.300 -0.169 0.000 1.131 74 R CA 1.952 57.938 56.100 -0.190 0.000 0.960 74 R CB -0.518 29.759 30.300 -0.038 0.000 0.856 74 R HN 0.403 nan 8.270 nan 0.000 0.436 75 I N 0.619 121.141 120.570 -0.080 0.000 2.202 75 I HA -0.276 3.894 4.170 0.000 0.000 0.242 75 I C 2.293 178.411 176.117 0.001 0.000 1.091 75 I CA 1.345 62.616 61.300 -0.048 0.000 1.368 75 I CB -0.209 37.810 38.000 0.031 0.000 1.058 75 I HN 0.118 nan 8.210 nan 0.000 0.410 76 I N 0.206 120.778 120.570 0.002 0.000 2.226 76 I HA -0.288 3.882 4.170 0.000 0.000 0.245 76 I C 2.795 178.878 176.117 -0.057 0.000 1.100 76 I CA 1.159 62.479 61.300 0.033 0.000 1.374 76 I CB -0.484 37.532 38.000 0.027 0.000 1.057 76 I HN 0.221 nan 8.210 nan 0.000 0.413 77 R N 1.468 121.821 120.500 -0.246 0.000 2.096 77 R HA -0.179 4.161 4.340 0.000 0.000 0.235 77 R C 2.271 178.480 176.300 -0.152 0.000 1.127 77 R CA 1.668 57.606 56.100 -0.270 0.000 0.968 77 R CB -0.210 29.757 30.300 -0.555 0.000 0.861 77 R HN 0.367 nan 8.270 nan 0.000 0.440 78 A N 0.040 122.761 122.820 -0.165 0.000 1.898 78 A HA -0.169 4.151 4.320 0.000 0.000 0.216 78 A C 1.813 179.301 177.584 -0.161 0.000 1.181 78 A CA 1.547 53.483 52.037 -0.167 0.000 0.620 78 A CB -0.710 18.159 19.000 -0.219 0.000 0.819 78 A HN 0.530 nan 8.150 nan 0.000 0.442 79 H N -1.474 117.551 119.070 -0.074 0.000 2.353 79 H HA -0.135 4.422 4.556 0.000 0.000 0.300 79 H C 2.323 177.604 175.328 -0.077 0.000 1.090 79 H CA 1.831 57.840 56.048 -0.065 0.000 1.327 79 H CB 0.038 29.768 29.762 -0.055 0.000 1.383 79 H HN 0.565 nan 8.280 nan 0.000 0.508 80 Q N 0.325 120.151 119.800 0.044 0.000 2.084 80 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 80 Q C 2.061 178.028 176.000 -0.056 0.000 0.978 80 Q CA 2.253 58.047 55.803 -0.015 0.000 0.844 80 Q CB -0.300 28.428 28.738 -0.017 0.000 0.898 80 Q HN 0.389 nan 8.270 nan 0.000 0.426 81 T N 0.314 114.837 114.554 -0.052 0.000 2.777 81 T HA -0.143 4.207 4.350 0.000 0.000 0.266 81 T C 1.507 176.161 174.700 -0.077 0.000 1.040 81 T CA 1.327 63.398 62.100 -0.049 0.000 1.141 81 T CB -0.371 68.487 68.868 -0.017 0.000 0.868 81 T HN 0.374 nan 8.240 nan 0.000 0.444 82 E N 1.887 122.041 120.200 -0.076 0.000 2.058 82 E HA -0.151 4.199 4.350 0.000 0.000 0.194 82 E C 2.022 178.497 176.600 -0.208 0.000 0.997 82 E CA 1.110 57.459 56.400 -0.086 0.000 0.801 82 E CB -0.586 29.081 29.700 -0.055 0.000 0.746 82 E HN 0.560 nan 8.360 nan 0.000 0.450 83 L N -0.314 120.791 121.223 -0.196 0.000 2.275 83 L HA 0.040 4.380 4.340 0.000 0.000 0.215 83 L C 1.935 178.511 176.870 -0.491 0.000 1.119 83 L CA 2.137 56.794 54.840 -0.304 0.000 0.790 83 L CB -1.358 40.616 42.059 -0.141 0.000 0.919 83 L HN 0.184 nan 8.230 nan 0.000 0.443 84 T N -5.005 109.315 114.554 -0.390 0.000 3.107 84 T HA 0.082 4.432 4.350 0.000 0.000 0.249 84 T C 0.473 174.949 174.700 -0.374 0.000 1.096 84 T CA 0.207 62.066 62.100 -0.402 0.000 1.012 84 T CB -0.759 67.875 68.868 -0.391 0.000 0.977 84 T HN 0.548 nan 8.240 nan 0.000 0.527 85 H N 0.836 119.893 119.070 -0.021 0.000 2.791 85 H HA -0.123 4.433 4.556 0.000 0.000 0.302 85 H C -0.327 175.200 175.328 0.333 0.000 1.198 85 H CA 1.184 57.294 56.048 0.105 0.000 1.145 85 H CB -2.233 27.588 29.762 0.098 0.000 1.385 85 H HN 0.596 nan 8.280 nan 0.000 0.409 86 H N -1.015 118.088 119.070 0.054 0.000 2.869 86 H HA 0.734 5.290 4.556 0.000 0.000 0.342 86 H C 0.700 176.051 175.328 0.038 0.000 1.250 86 H CA -0.657 55.425 56.048 0.056 0.000 1.217 86 H CB 1.098 30.890 29.762 0.050 0.000 1.917 86 H HN 0.049 nan 8.280 nan 0.000 0.586 87 L N 0.435 121.773 121.223 0.193 0.000 2.286 87 L HA 0.422 4.762 4.340 0.000 0.000 0.265 87 L C -0.160 176.836 176.870 0.209 0.000 1.012 87 L CA -0.923 53.995 54.840 0.129 0.000 0.818 87 L CB 1.676 43.793 42.059 0.097 0.000 1.337 87 L HN 0.150 nan 8.230 nan 0.000 0.438 88 L N 1.125 122.492 121.223 0.239 0.000 2.466 88 L HA 0.297 4.637 4.340 0.000 0.000 0.257 88 L C -2.133 174.966 176.870 0.382 0.000 1.189 88 L CA -1.617 53.393 54.840 0.283 0.000 0.813 88 L CB 0.301 42.527 42.059 0.279 0.000 1.118 88 L HN 0.242 nan 8.230 nan 0.000 0.471 89 P HA 0.088 nan 4.420 nan 0.000 0.268 89 P C 0.045 177.240 177.300 -0.174 0.000 1.204 89 P CA -0.116 63.009 63.100 0.043 0.000 0.768 89 P CB 0.527 32.233 31.700 0.011 0.000 0.842 90 R N 2.964 123.128 120.500 -0.560 0.000 2.140 90 R HA -0.272 4.068 4.340 0.000 0.000 0.250 90 R C 1.532 177.312 176.300 -0.868 0.000 1.150 90 R CA 2.385 57.601 56.100 -1.474 0.000 0.966 90 R CB -1.081 28.507 30.300 -1.186 0.000 0.869 90 R HN 0.673 nan 8.270 nan 0.000 0.445 91 N N 0.509 118.971 118.700 -0.398 0.000 2.520 91 N HA -0.155 4.585 4.740 0.000 0.000 0.185 91 N C 1.000 176.463 175.510 -0.078 0.000 1.068 91 N CA 1.051 53.982 53.050 -0.197 0.000 0.911 91 N CB -0.009 38.406 38.487 -0.120 0.000 0.961 91 N HN 0.390 nan 8.380 nan 0.000 0.446 92 E N -1.210 118.972 120.200 -0.030 0.000 2.476 92 E HA 0.034 4.384 4.350 0.000 0.000 0.199 92 E C -0.310 176.445 176.600 0.258 0.000 1.021 92 E CA -0.456 56.014 56.400 0.117 0.000 0.907 92 E CB 0.140 29.927 29.700 0.145 0.000 0.974 92 E HN 0.318 nan 8.360 nan 0.000 0.489 93 W N 1.267 122.577 121.300 0.017 0.000 2.160 93 W HA 0.024 4.684 4.660 0.000 0.000 0.352 93 W C 0.725 177.256 176.519 0.020 0.000 1.288 93 W CA -0.832 56.518 57.345 0.009 0.000 1.279 93 W CB -0.006 29.449 29.460 -0.009 0.000 1.181 93 W HN -0.090 nan 8.180 nan 0.000 0.593 94 I N 2.562 123.280 120.570 0.246 0.000 2.441 94 I HA 0.044 4.214 4.170 0.000 0.000 0.287 94 I C 0.646 176.860 176.117 0.161 0.000 1.049 94 I CA -0.841 60.562 61.300 0.171 0.000 1.381 94 I CB -0.017 38.074 38.000 0.151 0.000 1.409 94 I HN 0.186 nan 8.210 nan 0.000 0.523 95 K N 4.060 124.541 120.400 0.136 0.000 2.118 95 K HA 0.423 4.743 4.320 0.000 0.000 0.264 95 K C 1.002 177.664 176.600 0.104 0.000 1.000 95 K CA -0.425 55.930 56.287 0.114 0.000 0.929 95 K CB 1.252 33.806 32.500 0.089 0.000 1.021 95 K HN 0.657 nan 8.250 nan 0.000 0.463 96 A N 2.042 124.916 122.820 0.089 0.000 1.978 96 A HA -0.239 4.081 4.320 0.000 0.000 0.220 96 A C 1.831 179.469 177.584 0.091 0.000 1.170 96 A CA 1.595 53.684 52.037 0.087 0.000 0.636 96 A CB -0.399 18.642 19.000 0.069 0.000 0.810 96 A HN 0.769 nan 8.150 nan 0.000 0.448 97 Q N -0.065 119.782 119.800 0.079 0.000 2.167 97 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 97 Q C 1.708 177.761 176.000 0.087 0.000 0.970 97 Q CA 1.726 57.573 55.803 0.073 0.000 0.855 97 Q CB -0.217 28.556 28.738 0.059 0.000 0.911 97 Q HN 0.827 nan 8.270 nan 0.000 0.438 98 E N 0.325 120.584 120.200 0.098 0.000 2.230 98 E HA -0.077 4.273 4.350 0.000 0.000 0.192 98 E C 0.217 176.907 176.600 0.149 0.000 0.987 98 E CA 0.418 56.885 56.400 0.110 0.000 0.841 98 E CB 0.098 29.861 29.700 0.104 0.000 0.783 98 E HN 0.199 nan 8.360 nan 0.000 0.481 99 D N 1.684 122.185 120.400 0.168 0.000 2.848 99 D HA 0.009 4.649 4.640 0.000 0.000 0.232 99 D C -0.869 175.562 176.300 0.218 0.000 1.107 99 D CA 0.067 54.204 54.000 0.227 0.000 1.020 99 D CB -0.247 40.703 40.800 0.250 0.000 1.148 99 D HN -0.209 nan 8.370 nan 0.000 0.453 100 V N 2.975 123.018 119.914 0.216 0.000 2.644 100 V HA 0.285 4.405 4.120 0.000 0.000 0.295 100 V C -1.655 174.571 176.094 0.219 0.000 1.053 100 V CA -1.385 61.032 62.300 0.194 0.000 0.987 100 V CB 1.725 33.652 31.823 0.173 0.000 1.006 100 V HN 0.321 nan 8.190 nan 0.000 0.472 101 P HA 0.075 nan 4.420 nan 0.000 0.237 101 P C 0.162 177.472 177.300 0.016 0.000 1.788 101 P CA -0.145 62.988 63.100 0.056 0.000 1.061 101 P CB -0.355 31.373 31.700 0.047 0.000 1.967 102 Y N 0.785 121.131 120.300 0.077 0.000 2.352 102 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 102 Y C 1.522 177.508 175.900 0.143 0.000 1.136 102 Y CA 0.684 58.840 58.100 0.093 0.000 1.227 102 Y CB -0.798 37.714 38.460 0.085 0.000 0.991 102 Y HN 0.081 nan 8.280 nan 0.000 0.545 103 L N -0.390 120.496 121.223 -0.562 0.000 2.463 103 L HA 0.152 4.492 4.340 0.000 0.000 0.219 103 L C 1.963 178.742 176.870 -0.152 0.000 1.088 103 L CA 0.550 55.233 54.840 -0.261 0.000 0.849 103 L CB -0.717 41.014 42.059 -0.547 0.000 1.012 103 L HN 0.362 nan 8.230 nan 0.000 0.468 104 L N 1.491 122.567 121.223 -0.244 0.000 1.997 104 L HA -0.144 4.196 4.340 0.000 0.000 0.216 104 L C -0.575 176.186 176.870 -0.182 0.000 1.074 104 L CA 2.472 57.161 54.840 -0.251 0.000 0.763 104 L CB -1.719 40.249 42.059 -0.151 0.000 0.890 104 L HN 0.224 nan 8.230 nan 0.000 0.434 105 P HA -0.221 nan 4.420 nan 0.000 0.216 105 P C 1.400 178.524 177.300 -0.294 0.000 1.150 105 P CA 1.785 64.727 63.100 -0.264 0.000 0.837 105 P CB -0.264 31.217 31.700 -0.365 0.000 0.786 106 Y N -0.175 120.075 120.300 -0.084 0.000 2.242 106 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 106 Y C 2.739 178.585 175.900 -0.090 0.000 1.137 106 Y CA 0.734 58.791 58.100 -0.072 0.000 1.181 106 Y CB -1.155 37.266 38.460 -0.065 0.000 0.989 106 Y HN -0.174 nan 8.280 nan 0.000 0.527 107 I N -0.413 120.149 120.570 -0.012 0.000 2.179 107 I HA -0.307 3.863 4.170 0.000 0.000 0.242 107 I C 2.139 178.234 176.117 -0.038 0.000 1.088 107 I CA 1.338 62.585 61.300 -0.088 0.000 1.357 107 I CB -0.531 37.266 38.000 -0.338 0.000 1.051 107 I HN 0.210 nan 8.210 nan 0.000 0.409 108 L N 0.457 121.647 121.223 -0.055 0.000 2.042 108 L HA -0.253 4.087 4.340 0.000 0.000 0.210 108 L C 2.652 179.521 176.870 -0.003 0.000 1.076 108 L CA 1.597 56.434 54.840 -0.006 0.000 0.749 108 L CB -0.566 41.482 42.059 -0.019 0.000 0.893 108 L HN 0.333 nan 8.230 nan 0.000 0.432 109 E N 0.247 120.434 120.200 -0.023 0.000 2.051 109 E HA -0.257 4.093 4.350 0.000 0.000 0.192 109 E C 2.199 178.807 176.600 0.014 0.000 0.991 109 E CA 1.285 57.678 56.400 -0.011 0.000 0.799 109 E CB -0.026 29.660 29.700 -0.023 0.000 0.748 109 E HN 0.456 nan 8.360 nan 0.000 0.449 110 A N 0.955 123.790 122.820 0.026 0.000 1.933 110 A HA -0.207 4.113 4.320 0.000 0.000 0.218 110 A C 1.930 179.533 177.584 0.031 0.000 1.175 110 A CA 1.602 53.658 52.037 0.032 0.000 0.628 110 A CB -0.491 18.531 19.000 0.036 0.000 0.814 110 A HN 0.347 nan 8.150 nan 0.000 0.444 111 E N -0.248 119.974 120.200 0.038 0.000 2.110 111 E HA -0.106 4.244 4.350 0.000 0.000 0.193 111 E C 2.314 178.934 176.600 0.033 0.000 0.988 111 E CA 0.881 57.309 56.400 0.046 0.000 0.804 111 E CB -0.264 29.478 29.700 0.070 0.000 0.745 111 E HN 0.630 nan 8.360 nan 0.000 0.458 112 A N 1.587 124.422 122.820 0.026 0.000 1.873 112 A HA -0.101 4.219 4.320 0.000 0.000 0.215 112 A C 2.424 180.017 177.584 0.016 0.000 1.186 112 A CA 1.641 53.689 52.037 0.018 0.000 0.616 112 A CB -0.707 18.300 19.000 0.012 0.000 0.823 112 A HN 0.291 nan 8.150 nan 0.000 0.442 113 A N -0.063 122.767 122.820 0.016 0.000 1.908 113 A HA 0.086 4.406 4.320 0.000 0.000 0.218 113 A C 2.521 180.114 177.584 0.015 0.000 1.181 113 A CA 2.399 54.445 52.037 0.015 0.000 0.627 113 A CB -1.090 17.920 19.000 0.017 0.000 0.818 113 A HN 1.097 nan 8.150 nan 0.000 0.445 114 A N -0.282 122.549 122.820 0.019 0.000 1.877 114 A HA -0.158 4.162 4.320 0.000 0.000 0.216 114 A C 2.082 179.675 177.584 0.016 0.000 1.186 114 A CA 2.400 54.448 52.037 0.018 0.000 0.620 114 A CB -0.428 18.585 19.000 0.023 0.000 0.822 114 A HN 0.452 nan 8.150 nan 0.000 0.443 115 K N 0.374 120.784 120.400 0.017 0.000 2.097 115 K HA -0.159 4.161 4.320 0.000 0.000 0.206 115 K C 1.915 178.522 176.600 0.011 0.000 1.049 115 K CA 2.019 58.314 56.287 0.014 0.000 0.933 115 K CB -0.332 32.177 32.500 0.015 0.000 0.717 115 K HN 0.621 nan 8.250 nan 0.000 0.442 116 E N 0.264 120.470 120.200 0.010 0.000 2.077 116 E HA -0.222 4.128 4.350 0.000 0.000 0.193 116 E C 1.891 178.496 176.600 0.008 0.000 0.989 116 E CA 1.188 57.593 56.400 0.008 0.000 0.800 116 E CB -0.065 29.640 29.700 0.008 0.000 0.746 116 E HN 0.298 nan 8.360 nan 0.000 0.452 117 K N 0.486 120.891 120.400 0.009 0.000 2.057 117 K HA -0.223 4.097 4.320 0.000 0.000 0.207 117 K C 1.817 178.422 176.600 0.007 0.000 1.049 117 K CA 1.899 58.191 56.287 0.008 0.000 0.931 117 K CB -0.157 32.348 32.500 0.009 0.000 0.714 117 K HN 0.061 nan 8.250 nan 0.000 0.440 118 D N 0.328 120.733 120.400 0.008 0.000 2.144 118 D HA -0.149 4.491 4.640 0.000 0.000 0.199 118 D C 1.630 177.933 176.300 0.005 0.000 0.984 118 D CA 1.331 55.335 54.000 0.006 0.000 0.834 118 D CB 0.216 41.021 40.800 0.007 0.000 0.955 118 D HN 0.297 nan 8.370 nan 0.000 0.465 119 E N -0.598 119.605 120.200 0.005 0.000 2.047 119 E HA -0.091 4.259 4.350 0.000 0.000 0.191 119 E C 2.250 178.852 176.600 0.004 0.000 0.987 119 E CA 0.658 57.061 56.400 0.004 0.000 0.799 119 E CB -0.011 29.692 29.700 0.004 0.000 0.752 119 E HN 0.320 nan 8.360 nan 0.000 0.449 120 L N 1.028 122.254 121.223 0.004 0.000 2.083 120 L HA -0.187 4.153 4.340 0.000 0.000 0.209 120 L C 1.715 178.587 176.870 0.003 0.000 1.083 120 L CA 0.773 55.616 54.840 0.004 0.000 0.752 120 L CB -0.272 41.789 42.059 0.004 0.000 0.899 120 L HN 0.097 nan 8.230 nan 0.000 0.433 121 D N -0.142 120.260 120.400 0.004 0.000 2.310 121 D HA -0.100 4.540 4.640 0.000 0.000 0.212 121 D C 1.237 177.539 176.300 0.003 0.000 0.965 121 D CA 0.889 54.891 54.000 0.003 0.000 0.879 121 D CB -0.081 40.722 40.800 0.004 0.000 0.921 121 D HN 0.349 nan 8.370 nan 0.000 0.510 122 N N 0.617 119.319 118.700 0.003 0.000 2.200 122 N HA 0.103 4.843 4.740 0.000 0.000 0.224 122 N C 0.405 175.916 175.510 0.002 0.000 1.179 122 N CA -0.121 52.930 53.050 0.002 0.000 0.877 122 N CB 1.210 39.699 38.487 0.002 0.000 1.072 122 N HN 0.325 nan 8.380 nan 0.000 0.519 123 I N -0.566 120.005 120.570 0.002 0.000 2.668 123 I HA 0.121 4.291 4.170 0.000 0.000 0.285 123 I C 0.228 176.346 176.117 0.001 0.000 1.168 123 I CA 0.100 61.401 61.300 0.002 0.000 1.424 123 I CB 0.493 38.494 38.000 0.002 0.000 1.377 123 I HN -0.190 nan 8.210 nan 0.000 0.560 124 E N 5.191 125.392 120.200 0.001 0.000 2.314 124 E HA 0.573 4.923 4.350 0.000 0.000 0.262 124 E C -0.686 175.915 176.600 0.001 0.000 1.093 124 E CA -0.870 55.531 56.400 0.001 0.000 0.908 124 E CB 2.142 31.843 29.700 0.000 0.000 1.091 124 E HN 0.651 nan 8.360 nan 0.000 0.425 125 V N -1.531 118.384 119.914 0.001 0.000 2.709 125 V HA 0.612 4.732 4.120 0.000 0.000 0.308 125 V C -0.547 175.548 176.094 0.000 0.000 1.062 125 V CA -0.795 61.506 62.300 0.001 0.000 0.901 125 V CB 1.825 33.648 31.823 0.001 0.000 1.003 125 V HN 0.472 nan 8.190 nan 0.000 0.425 126 S N 2.537 118.237 115.700 0.000 0.000 2.519 126 S HA 0.755 5.225 4.470 0.000 0.000 0.309 126 S C -0.400 174.200 174.600 0.000 0.000 1.100 126 S CA -0.647 57.554 58.200 0.000 0.000 1.059 126 S CB 1.243 64.444 63.200 0.000 0.000 1.008 126 S HN 0.874 nan 8.310 nan 0.000 0.478 127 K N 0.000 120.400 120.400 0.000 0.000 2.780 127 K HA 0.000 4.320 4.320 0.000 0.000 0.191 127 K CA 0.000 56.287 56.287 0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 0.000 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543