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 1wws_1_E DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.779 176.870 -0.151 0.000 1.165 2 L CA 0.000 54.847 54.840 0.012 0.000 0.813 2 L CB 0.000 42.083 42.059 0.040 0.000 0.961 5 V N 1.049 121.068 119.914 0.176 0.000 2.332 5 V HA -0.304 3.782 4.120 -0.056 0.000 0.248 5 V C 2.148 178.370 176.094 0.213 0.000 1.055 5 V CA 2.736 65.190 62.300 0.257 0.000 1.038 5 V CB -0.641 31.270 31.823 0.147 0.000 0.651 5 V HN 0.950 nan 8.190 nan 0.000 0.450 6 A N -0.436 122.460 122.820 0.126 0.000 1.933 6 A HA -0.241 4.046 4.320 -0.056 0.000 0.218 6 A C 2.156 179.808 177.584 0.113 0.000 1.175 6 A CA 1.888 53.987 52.037 0.104 0.000 0.628 6 A CB -0.402 18.637 19.000 0.065 0.000 0.814 6 A HN 0.662 nan 8.150 nan 0.000 0.444 7 E N -1.377 118.867 120.200 0.073 0.000 2.107 7 E HA -0.091 4.226 4.350 -0.056 0.000 0.191 7 E C 1.621 178.280 176.600 0.100 0.000 0.982 7 E CA 0.834 57.257 56.400 0.039 0.000 0.809 7 E CB -0.247 29.419 29.700 -0.057 0.000 0.756 7 E HN 0.617 nan 8.360 nan 0.000 0.459 8 F N 1.991 122.031 119.950 0.150 0.000 2.069 8 F HA -0.174 4.319 4.527 -0.057 0.000 0.298 8 F C 2.208 178.219 175.800 0.351 0.000 1.113 8 F CA 1.451 59.599 58.000 0.247 0.000 1.214 8 F CB -0.422 38.720 39.000 0.236 0.000 0.978 8 F HN -0.018 nan 8.300 nan 0.000 0.474 9 E N -0.451 120.015 120.200 0.443 0.000 2.085 9 E HA -0.277 4.040 4.350 -0.056 0.000 0.194 9 E C 2.333 179.097 176.600 0.273 0.000 0.994 9 E CA 1.320 57.904 56.400 0.306 0.000 0.801 9 E CB -0.280 29.526 29.700 0.177 0.000 0.743 9 E HN 0.303 nan 8.360 nan 0.000 0.453 10 R N 0.793 121.421 120.500 0.213 0.000 2.081 10 R HA -0.119 4.188 4.340 -0.056 0.000 0.235 10 R C 2.280 178.681 176.300 0.169 0.000 1.131 10 R CA 0.960 57.153 56.100 0.155 0.000 0.960 10 R CB -0.080 30.285 30.300 0.108 0.000 0.856 10 R HN 0.169 nan 8.270 nan 0.000 0.436 11 L N -0.499 120.845 121.223 0.202 0.000 2.072 11 L HA -0.101 4.206 4.340 -0.056 0.000 0.205 11 L C 2.151 179.102 176.870 0.136 0.000 1.079 11 L CA 0.983 55.916 54.840 0.156 0.000 0.752 11 L CB -0.391 41.746 42.059 0.131 0.000 0.906 11 L HN 0.154 nan 8.230 nan 0.000 0.436 12 F N 0.222 120.277 119.950 0.174 0.000 2.216 12 F HA -0.200 4.300 4.527 -0.044 0.000 0.300 12 F C 2.835 178.698 175.800 0.105 0.000 1.085 12 F CA 1.460 59.550 58.000 0.151 0.000 1.326 12 F CB -0.268 38.823 39.000 0.152 0.000 1.027 12 F HN -0.026 nan 8.300 nan 0.000 0.497 13 R N 0.287 120.951 120.500 0.273 0.000 2.055 13 R HA -0.126 4.180 4.340 -0.056 0.000 0.226 13 R C 2.102 178.472 176.300 0.117 0.000 1.135 13 R CA 1.477 57.677 56.100 0.166 0.000 0.959 13 R CB -0.293 30.086 30.300 0.132 0.000 0.854 13 R HN 0.276 nan 8.270 nan 0.000 0.431 14 Q N -0.300 119.563 119.800 0.105 0.000 2.119 14 Q HA -0.080 4.226 4.340 -0.056 0.000 0.201 14 Q C 2.041 178.081 176.000 0.066 0.000 0.972 14 Q CA 1.501 57.346 55.803 0.071 0.000 0.847 14 Q CB -0.001 28.771 28.738 0.056 0.000 0.903 14 Q HN 0.447 nan 8.270 nan 0.000 0.433 15 A N 0.470 123.336 122.820 0.078 0.000 1.930 15 A HA 0.204 4.491 4.320 -0.056 0.000 0.215 15 A C 1.759 179.382 177.584 0.065 0.000 1.176 15 A CA 1.349 53.424 52.037 0.064 0.000 0.632 15 A CB 0.100 19.126 19.000 0.043 0.000 0.819 15 A HN 0.310 nan 8.150 nan 0.000 0.445 16 A N -2.631 120.241 122.820 0.088 0.000 2.596 16 A HA 0.477 4.763 4.320 -0.056 0.000 0.276 16 A C 1.307 178.942 177.584 0.084 0.000 0.962 16 A CA 0.864 52.950 52.037 0.082 0.000 1.010 16 A CB -0.655 18.401 19.000 0.093 0.000 1.220 16 A HN 1.863 nan 8.150 nan 0.000 0.549 17 G N 0.254 109.108 108.800 0.090 0.000 2.321 17 G HA2 -0.240 3.686 3.960 -0.056 0.000 0.287 17 G HA3 -0.240 3.686 3.960 -0.056 0.000 0.287 17 G C 0.051 174.999 174.900 0.080 0.000 1.018 17 G CA 0.946 46.091 45.100 0.076 0.000 0.855 17 G HN 0.610 nan 8.290 nan 0.000 0.507 18 L N -0.584 120.720 121.223 0.134 0.000 2.344 18 L HA 0.577 4.883 4.340 -0.056 0.000 0.272 18 L C -0.262 176.665 176.870 0.094 0.000 1.035 18 L CA -0.962 53.948 54.840 0.115 0.000 0.807 18 L CB 1.384 43.559 42.059 0.193 0.000 1.237 18 L HN 0.025 nan 8.230 nan 0.000 0.442 19 D N 1.131 121.535 120.400 0.006 0.000 2.217 19 D HA 0.491 5.098 4.640 -0.056 0.000 0.243 19 D C -0.898 175.327 176.300 -0.125 0.000 1.054 19 D CA -0.138 53.845 54.000 -0.028 0.000 0.838 19 D CB 2.625 43.413 40.800 -0.019 0.000 1.162 19 D HN 0.082 nan 8.370 nan 0.000 0.472 20 V N 2.489 122.291 119.914 -0.186 0.000 2.769 20 V HA 0.506 4.592 4.120 -0.056 0.000 0.312 20 V C -1.337 174.656 176.094 -0.167 0.000 1.061 20 V CA -0.589 61.533 62.300 -0.296 0.000 0.931 20 V CB 1.874 33.274 31.823 -0.705 0.000 1.010 20 V HN 0.669 nan 8.190 nan 0.000 0.433 21 D N 4.225 124.543 120.400 -0.137 0.000 2.449 21 D HA 0.345 4.952 4.640 -0.056 0.000 0.250 21 D C 0.402 176.640 176.300 -0.103 0.000 1.050 21 D CA -0.700 53.247 54.000 -0.088 0.000 1.024 21 D CB 2.002 42.768 40.800 -0.055 0.000 1.218 21 D HN 0.462 nan 8.370 nan 0.000 0.566 22 K N -0.059 120.298 120.400 -0.072 0.000 2.015 22 K HA -0.218 4.069 4.320 -0.056 0.000 0.220 22 K C 1.708 178.247 176.600 -0.101 0.000 1.055 22 K CA 1.791 58.032 56.287 -0.075 0.000 0.951 22 K CB -0.351 32.121 32.500 -0.046 0.000 0.725 22 K HN 0.399 nan 8.250 nan 0.000 0.449 23 N N 1.192 119.843 118.700 -0.082 0.000 2.132 23 N HA -0.185 4.522 4.740 -0.056 0.000 0.191 23 N C 1.307 176.730 175.510 -0.145 0.000 1.015 23 N CA 1.554 54.550 53.050 -0.090 0.000 0.864 23 N CB -0.429 38.025 38.487 -0.056 0.000 1.006 23 N HN 0.286 nan 8.380 nan 0.000 0.430 24 D N 1.092 121.400 120.400 -0.154 0.000 2.084 24 D HA -0.044 4.563 4.640 -0.056 0.000 0.196 24 D C 2.320 178.403 176.300 -0.361 0.000 0.985 24 D CA 0.441 54.291 54.000 -0.251 0.000 0.826 24 D CB -0.453 40.277 40.800 -0.117 0.000 0.978 24 D HN 0.229 nan 8.370 nan 0.000 0.456 25 L N 0.496 121.514 121.223 -0.340 0.000 2.042 25 L HA -0.218 4.088 4.340 -0.056 0.000 0.210 25 L C 2.435 179.074 176.870 -0.385 0.000 1.076 25 L CA 1.113 55.669 54.840 -0.474 0.000 0.749 25 L CB -0.476 41.330 42.059 -0.422 0.000 0.893 25 L HN 0.002 nan 8.230 nan 0.000 0.432 26 K N 0.804 121.064 120.400 -0.235 0.000 2.026 26 K HA -0.213 4.074 4.320 -0.056 0.000 0.208 26 K C 2.219 178.718 176.600 -0.168 0.000 1.048 26 K CA 1.563 57.755 56.287 -0.157 0.000 0.929 26 K CB -0.260 32.177 32.500 -0.105 0.000 0.713 26 K HN 0.086 nan 8.250 nan 0.000 0.439 27 R N -0.277 120.095 120.500 -0.213 0.000 2.075 27 R HA -0.056 4.251 4.340 -0.056 0.000 0.232 27 R C 1.970 178.127 176.300 -0.237 0.000 1.126 27 R CA 1.470 57.441 56.100 -0.214 0.000 0.963 27 R CB -0.243 29.890 30.300 -0.279 0.000 0.858 27 R HN 0.089 nan 8.270 nan 0.000 0.435 28 V N 0.311 120.009 119.914 -0.360 0.000 2.307 28 V HA -0.226 3.860 4.120 -0.056 0.000 0.245 28 V C 2.393 178.341 176.094 -0.243 0.000 1.045 28 V CA 2.076 64.139 62.300 -0.395 0.000 1.024 28 V CB -0.433 31.130 31.823 -0.432 0.000 0.651 28 V HN 0.467 nan 8.190 nan 0.000 0.449 29 S N -0.247 115.309 115.700 -0.240 0.000 2.356 29 S HA -0.244 4.193 4.470 -0.056 0.000 0.223 29 S C 1.765 176.364 174.600 -0.001 0.000 1.032 29 S CA 2.000 60.181 58.200 -0.032 0.000 1.005 29 S CB -0.443 62.779 63.200 0.038 0.000 0.867 29 S HN 0.650 nan 8.310 nan 0.000 0.449 30 D N 0.290 120.674 120.400 -0.027 0.000 2.117 30 D HA -0.056 4.551 4.640 -0.056 0.000 0.197 30 D C 1.557 177.874 176.300 0.027 0.000 0.987 30 D CA 0.948 54.946 54.000 -0.004 0.000 0.829 30 D CB -0.595 40.197 40.800 -0.012 0.000 0.961 30 D HN 0.483 nan 8.370 nan 0.000 0.460 31 F N 1.376 121.251 119.950 -0.124 0.000 2.095 31 F HA -0.126 4.376 4.527 -0.041 0.000 0.298 31 F C 2.070 177.827 175.800 -0.071 0.000 1.104 31 F CA 1.245 59.180 58.000 -0.107 0.000 1.232 31 F CB -0.396 38.495 39.000 -0.181 0.000 0.987 31 F HN -0.102 nan 8.300 nan 0.000 0.475 32 L N -0.118 120.990 121.223 -0.191 0.000 2.156 32 L HA -0.132 4.175 4.340 -0.056 0.000 0.208 32 L C 2.710 179.511 176.870 -0.116 0.000 1.095 32 L CA 0.870 55.584 54.840 -0.212 0.000 0.770 32 L CB -0.752 41.255 42.059 -0.086 0.000 0.914 32 L HN 0.105 nan 8.230 nan 0.000 0.439 33 R N 1.065 121.531 120.500 -0.058 0.000 2.081 33 R HA -0.159 4.148 4.340 -0.056 0.000 0.235 33 R C 1.779 178.071 176.300 -0.013 0.000 1.131 33 R CA 1.679 57.769 56.100 -0.017 0.000 0.960 33 R CB -0.433 29.863 30.300 -0.006 0.000 0.856 33 R HN 0.391 nan 8.270 nan 0.000 0.436 34 N N 0.878 119.544 118.700 -0.056 0.000 2.244 34 N HA -0.115 4.591 4.740 -0.056 0.000 0.183 34 N C 1.565 177.065 175.510 -0.018 0.000 1.016 34 N CA 0.924 53.963 53.050 -0.018 0.000 0.866 34 N CB -0.104 38.357 38.487 -0.043 0.000 0.980 34 N HN 0.126 nan 8.380 nan 0.000 0.430 35 K N 0.907 121.215 120.400 -0.153 0.000 2.057 35 K HA -0.026 4.261 4.320 -0.056 0.000 0.206 35 K C 1.970 178.545 176.600 -0.041 0.000 1.050 35 K CA 0.350 56.560 56.287 -0.127 0.000 0.935 35 K CB -0.804 31.587 32.500 -0.182 0.000 0.715 35 K HN 0.150 nan 8.250 nan 0.000 0.439 36 L N 0.348 121.558 121.223 -0.022 0.000 2.046 36 L HA -0.170 4.136 4.340 -0.056 0.000 0.208 36 L C 2.330 179.211 176.870 0.018 0.000 1.077 36 L CA 1.607 56.444 54.840 -0.006 0.000 0.747 36 L CB -0.769 41.289 42.059 -0.002 0.000 0.896 36 L HN 0.160 nan 8.230 nan 0.000 0.432 37 Y N 0.561 120.827 120.300 -0.056 0.000 2.128 37 Y HA -0.274 4.241 4.550 -0.059 0.000 0.284 37 Y C 2.242 178.118 175.900 -0.039 0.000 1.154 37 Y CA 2.154 60.228 58.100 -0.043 0.000 1.149 37 Y CB -0.396 38.040 38.460 -0.040 0.000 0.976 37 Y HN 0.333 nan 8.280 nan 0.000 0.505 38 D N 0.066 120.450 120.400 -0.027 0.000 2.178 38 D HA -0.176 4.430 4.640 -0.056 0.000 0.201 38 D C 2.322 178.541 176.300 -0.135 0.000 0.980 38 D CA 1.337 55.278 54.000 -0.098 0.000 0.842 38 D CB -0.360 40.433 40.800 -0.012 0.000 0.948 38 D HN 0.413 nan 8.370 nan 0.000 0.472 39 L N 0.116 121.276 121.223 -0.104 0.000 2.046 39 L HA -0.139 4.167 4.340 -0.056 0.000 0.208 39 L C 2.514 179.308 176.870 -0.126 0.000 1.077 39 L CA 0.701 55.485 54.840 -0.093 0.000 0.747 39 L CB -0.331 41.688 42.059 -0.067 0.000 0.896 39 L HN 0.039 nan 8.230 nan 0.000 0.432 40 L N -0.562 120.556 121.223 -0.174 0.000 2.093 40 L HA -0.159 4.147 4.340 -0.056 0.000 0.208 40 L C 2.849 179.568 176.870 -0.251 0.000 1.085 40 L CA 1.005 55.725 54.840 -0.199 0.000 0.755 40 L CB -0.662 41.268 42.059 -0.214 0.000 0.904 40 L HN 0.222 nan 8.230 nan 0.000 0.435 41 A N -0.432 122.166 122.820 -0.369 0.000 1.902 41 A HA -0.138 4.148 4.320 -0.056 0.000 0.217 41 A C 2.316 179.803 177.584 -0.162 0.000 1.181 41 A CA 1.709 53.556 52.037 -0.316 0.000 0.623 41 A CB -0.721 18.062 19.000 -0.362 0.000 0.818 41 A HN 0.194 nan 8.150 nan 0.000 0.443 42 V N -0.310 119.524 119.914 -0.133 0.000 2.453 42 V HA -0.172 3.914 4.120 -0.056 0.000 0.247 42 V C 3.013 179.065 176.094 -0.070 0.000 1.048 42 V CA 1.655 63.904 62.300 -0.086 0.000 1.049 42 V CB -1.057 30.721 31.823 -0.075 0.000 0.672 42 V HN 0.605 nan 8.190 nan 0.000 0.457 43 A N -0.195 122.579 122.820 -0.077 0.000 1.902 43 A HA -0.283 4.003 4.320 -0.056 0.000 0.217 43 A C 2.271 179.835 177.584 -0.033 0.000 1.181 43 A CA 2.046 54.054 52.037 -0.049 0.000 0.623 43 A CB -0.493 18.473 19.000 -0.057 0.000 0.818 43 A HN 0.632 nan 8.150 nan 0.000 0.443 44 E N -0.339 119.827 120.200 -0.057 0.000 2.051 44 E HA -0.256 4.061 4.350 -0.056 0.000 0.192 44 E C 2.277 178.874 176.600 -0.004 0.000 0.991 44 E CA 1.310 57.688 56.400 -0.037 0.000 0.799 44 E CB -0.174 29.490 29.700 -0.060 0.000 0.748 44 E HN 0.592 nan 8.360 nan 0.000 0.449 45 R N 0.150 120.643 120.500 -0.012 0.000 2.091 45 R HA -0.153 4.153 4.340 -0.056 0.000 0.238 45 R C 1.997 178.328 176.300 0.053 0.000 1.136 45 R CA 1.850 57.958 56.100 0.015 0.000 0.959 45 R CB -0.106 30.187 30.300 -0.011 0.000 0.856 45 R HN 0.207 nan 8.270 nan 0.000 0.437 46 N N 0.417 119.133 118.700 0.027 0.000 2.188 46 N HA -0.118 4.588 4.740 -0.056 0.000 0.184 46 N C 1.553 177.139 175.510 0.127 0.000 1.018 46 N CA 1.391 54.474 53.050 0.055 0.000 0.858 46 N CB -0.372 38.118 38.487 0.004 0.000 0.989 46 N HN 0.303 nan 8.380 nan 0.000 0.426 47 A N 1.650 124.526 122.820 0.094 0.000 1.877 47 A HA -0.137 4.149 4.320 -0.056 0.000 0.216 47 A C 2.129 179.779 177.584 0.110 0.000 1.186 47 A CA 1.384 53.489 52.037 0.114 0.000 0.620 47 A CB -0.380 18.672 19.000 0.086 0.000 0.822 47 A HN 0.232 nan 8.150 nan 0.000 0.443 48 K N -1.807 118.648 120.400 0.092 0.000 2.097 48 K HA -0.162 4.124 4.320 -0.056 0.000 0.206 48 K C 1.934 178.591 176.600 0.094 0.000 1.049 48 K CA 1.619 57.951 56.287 0.076 0.000 0.933 48 K CB -0.366 32.169 32.500 0.059 0.000 0.717 48 K HN 0.635 nan 8.250 nan 0.000 0.442 49 Y N 2.007 122.313 120.300 0.009 0.000 2.274 49 Y HA -0.144 4.373 4.550 -0.055 0.000 0.290 49 Y C 1.183 177.088 175.900 0.008 0.000 1.145 49 Y CA 1.299 59.403 58.100 0.006 0.000 1.203 49 Y CB 0.080 38.542 38.460 0.003 0.000 0.984 49 Y HN 0.046 nan 8.280 nan 0.000 0.533 50 N N 0.171 118.948 118.700 0.129 0.000 2.295 50 N HA 0.108 4.814 4.740 -0.056 0.000 0.221 50 N C 0.962 176.471 175.510 -0.001 0.000 1.129 50 N CA 0.863 53.941 53.050 0.048 0.000 0.836 50 N CB 0.178 38.738 38.487 0.121 0.000 1.040 50 N HN 0.511 nan 8.380 nan 0.000 0.494 51 G N 1.346 110.135 108.800 -0.019 0.000 2.179 51 G HA2 -0.323 3.604 3.960 -0.056 0.000 0.257 51 G HA3 -0.323 3.604 3.960 -0.056 0.000 0.257 51 G C 0.135 175.049 174.900 0.023 0.000 1.010 51 G CA 0.172 45.264 45.100 -0.013 0.000 0.736 51 G HN 0.342 nan 8.290 nan 0.000 0.513 52 R N -0.891 119.644 120.500 0.057 0.000 2.668 52 R HA 0.509 4.815 4.340 -0.056 0.000 0.279 52 R C -0.099 176.252 176.300 0.085 0.000 0.976 52 R CA -0.626 55.532 56.100 0.096 0.000 0.978 52 R CB 1.011 31.415 30.300 0.173 0.000 1.133 52 R HN 0.086 nan 8.270 nan 0.000 0.484 53 D N 0.919 121.372 120.400 0.087 0.000 2.424 53 D HA 0.202 4.808 4.640 -0.056 0.000 0.220 53 D C -1.159 175.160 176.300 0.032 0.000 1.150 53 D CA 0.041 54.071 54.000 0.050 0.000 0.831 53 D CB 0.322 41.146 40.800 0.040 0.000 0.981 53 D HN 0.054 nan 8.370 nan 0.000 0.500 54 L N 0.420 121.673 121.223 0.049 0.000 2.505 54 L HA 0.496 4.802 4.340 -0.056 0.000 0.259 54 L C -1.429 175.354 176.870 -0.145 0.000 0.952 54 L CA -0.708 54.077 54.840 -0.092 0.000 0.840 54 L CB 2.068 44.035 42.059 -0.153 0.000 1.358 54 L HN -0.135 nan 8.230 nan 0.000 0.409 55 I N 3.889 124.299 120.570 -0.266 0.000 2.342 55 I HA 0.336 4.472 4.170 -0.056 0.000 0.291 55 I C -0.752 175.122 176.117 -0.404 0.000 1.010 55 I CA -0.016 61.171 61.300 -0.189 0.000 1.308 55 I CB 0.616 38.540 38.000 -0.126 0.000 1.400 55 I HN 0.365 nan 8.210 nan 0.000 0.488 56 F N 3.321 123.268 119.950 -0.005 0.000 2.557 56 F HA 0.270 4.762 4.527 -0.058 0.000 0.336 56 F C 1.564 177.360 175.800 -0.008 0.000 1.058 56 F CA -0.569 57.428 58.000 -0.004 0.000 0.988 56 F CB 0.969 39.969 39.000 0.000 0.000 1.275 56 F HN 0.485 nan 8.300 nan 0.000 0.488 57 E N 1.112 121.425 120.200 0.189 0.000 2.070 57 E HA -0.192 4.125 4.350 -0.056 0.000 0.197 57 E C -0.958 175.687 176.600 0.075 0.000 1.004 57 E CA 1.790 58.247 56.400 0.094 0.000 0.805 57 E CB -0.874 28.875 29.700 0.081 0.000 0.744 57 E HN 0.372 nan 8.360 nan 0.000 0.451 58 P HA -0.133 nan 4.420 nan 0.000 0.221 58 P C 0.367 177.694 177.300 0.045 0.000 1.145 58 P CA 1.252 64.385 63.100 0.054 0.000 0.795 58 P CB -0.007 31.721 31.700 0.048 0.000 0.775 59 D N -1.215 119.225 120.400 0.067 0.000 2.219 59 D HA -0.050 4.557 4.640 -0.056 0.000 0.205 59 D C 0.712 177.013 176.300 0.003 0.000 0.970 59 D CA 0.685 54.709 54.000 0.041 0.000 0.851 59 D CB -0.185 40.651 40.800 0.061 0.000 0.943 59 D HN 0.113 nan 8.370 nan 0.000 0.488 60 L N 2.963 124.186 121.223 0.000 0.000 2.462 60 L HA 0.093 4.399 4.340 -0.056 0.000 0.272 60 L C -1.834 175.021 176.870 -0.025 0.000 1.166 60 L CA -0.882 53.945 54.840 -0.022 0.000 0.880 60 L CB 0.074 42.121 42.059 -0.020 0.000 1.142 60 L HN -0.116 nan 8.230 nan 0.000 0.473 61 P HA 0.175 nan 4.420 nan 0.000 0.237 61 P C -0.297 176.980 177.300 -0.039 0.000 1.788 61 P CA -0.010 63.066 63.100 -0.040 0.000 1.061 61 P CB -0.146 31.525 31.700 -0.049 0.000 1.967 62 I N 1.889 122.440 120.570 -0.031 0.000 2.306 62 I HA 0.330 4.466 4.170 -0.056 0.000 0.288 62 I C 0.998 177.098 176.117 -0.028 0.000 1.036 62 I CA -0.888 60.394 61.300 -0.030 0.000 1.221 62 I CB 1.380 39.368 38.000 -0.020 0.000 1.385 62 I HN 0.161 nan 8.210 nan 0.000 0.472 63 A N 6.008 128.807 122.820 -0.035 0.000 2.366 63 A HA 0.164 4.451 4.320 -0.056 0.000 0.249 63 A C 1.496 179.065 177.584 -0.025 0.000 1.084 63 A CA -0.252 51.767 52.037 -0.032 0.000 0.794 63 A CB 0.427 19.404 19.000 -0.039 0.000 1.034 63 A HN 0.864 nan 8.150 nan 0.000 0.491 64 K N 0.906 121.295 120.400 -0.020 0.000 2.089 64 K HA -0.198 4.089 4.320 -0.056 0.000 0.210 64 K C 1.854 178.446 176.600 -0.013 0.000 1.048 64 K CA 2.082 58.361 56.287 -0.013 0.000 0.926 64 K CB -0.525 31.968 32.500 -0.011 0.000 0.714 64 K HN 0.840 nan 8.250 nan 0.000 0.448 65 G N 1.140 109.927 108.800 -0.021 0.000 2.418 65 G HA2 -0.247 3.679 3.960 -0.056 0.000 0.217 65 G HA3 -0.247 3.679 3.960 -0.056 0.000 0.217 65 G C 1.349 176.235 174.900 -0.023 0.000 1.158 65 G CA 0.771 45.858 45.100 -0.022 0.000 0.771 65 G HN 0.309 nan 8.290 nan 0.000 0.545 66 L N 0.387 121.590 121.223 -0.035 0.000 2.141 66 L HA 0.051 4.358 4.340 -0.056 0.000 0.209 66 L C 2.681 179.546 176.870 -0.009 0.000 1.094 66 L CA 2.154 56.974 54.840 -0.034 0.000 0.763 66 L CB -0.641 41.386 42.059 -0.053 0.000 0.908 66 L HN 0.299 nan 8.230 nan 0.000 0.437 67 Q N 0.129 119.925 119.800 -0.006 0.000 2.084 67 Q HA -0.217 4.089 4.340 -0.056 0.000 0.202 67 Q C 2.088 178.099 176.000 0.019 0.000 0.978 67 Q CA 2.075 57.883 55.803 0.008 0.000 0.844 67 Q CB -0.200 28.541 28.738 0.004 0.000 0.898 67 Q HN 0.649 nan 8.270 nan 0.000 0.426 68 E N -1.139 119.069 120.200 0.014 0.000 2.106 68 E HA -0.121 4.195 4.350 -0.056 0.000 0.192 68 E C 1.817 178.437 176.600 0.035 0.000 0.984 68 E CA 1.454 57.866 56.400 0.020 0.000 0.806 68 E CB 0.030 29.737 29.700 0.012 0.000 0.750 68 E HN 0.391 nan 8.360 nan 0.000 0.458 69 T N 1.633 116.207 114.554 0.033 0.000 2.867 69 T HA -0.134 4.182 4.350 -0.056 0.000 0.268 69 T C 1.791 176.547 174.700 0.095 0.000 1.057 69 T CA 0.662 62.794 62.100 0.055 0.000 1.136 69 T CB -0.139 68.753 68.868 0.039 0.000 0.874 69 T HN 0.052 nan 8.240 nan 0.000 0.466 70 L N 1.313 122.585 121.223 0.081 0.000 2.056 70 L HA -0.048 4.258 4.340 -0.056 0.000 0.207 70 L C 2.355 179.324 176.870 0.164 0.000 1.078 70 L CA 1.713 56.630 54.840 0.127 0.000 0.749 70 L CB -0.731 41.373 42.059 0.074 0.000 0.901 70 L HN 0.090 nan 8.230 nan 0.000 0.433 71 Q N -0.176 119.680 119.800 0.093 0.000 2.124 71 Q HA -0.190 4.117 4.340 -0.056 0.000 0.202 71 Q C 2.131 178.164 176.000 0.056 0.000 0.977 71 Q CA 1.485 57.327 55.803 0.064 0.000 0.850 71 Q CB -0.332 28.428 28.738 0.037 0.000 0.901 71 Q HN 0.618 nan 8.270 nan 0.000 0.429 72 E N 0.168 120.411 120.200 0.071 0.000 2.051 72 E HA -0.148 4.168 4.350 -0.056 0.000 0.192 72 E C 1.804 178.444 176.600 0.067 0.000 0.991 72 E CA 0.620 57.055 56.400 0.058 0.000 0.799 72 E CB -0.372 29.369 29.700 0.068 0.000 0.748 72 E HN 0.308 nan 8.360 nan 0.000 0.449 73 F N 2.111 122.063 119.950 0.003 0.000 2.126 73 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 73 F C 2.270 178.068 175.800 -0.002 0.000 1.096 73 F CA 1.528 59.528 58.000 -0.000 0.000 1.255 73 F CB -0.112 38.887 39.000 -0.001 0.000 0.997 73 F HN -0.147 nan 8.300 nan 0.000 0.479 74 R N 0.082 120.465 120.500 -0.195 0.000 2.152 74 R HA -0.052 4.255 4.340 -0.056 0.000 0.232 74 R C 1.135 177.285 176.300 -0.250 0.000 1.117 74 R CA 0.668 56.602 56.100 -0.277 0.000 0.981 74 R CB -0.194 30.082 30.300 -0.041 0.000 0.870 74 R HN 0.280 nan 8.270 nan 0.000 0.451 78 T N 0.700 115.117 114.554 -0.229 0.000 3.009 78 T HA 0.650 4.967 4.350 -0.056 0.000 0.346 78 T C -0.086 174.569 174.700 -0.074 0.000 1.092 78 T CA -0.545 61.479 62.100 -0.126 0.000 1.080 78 T CB 1.197 70.020 68.868 -0.075 0.000 1.037 78 T HN 0.228 nan 8.240 nan 0.000 0.487 79 A N 4.527 127.334 122.820 -0.021 0.000 2.347 79 A HA 0.668 4.955 4.320 -0.056 0.000 0.287 79 A C 0.053 177.675 177.584 0.064 0.000 1.199 79 A CA -0.394 51.660 52.037 0.029 0.000 0.851 79 A CB -0.046 18.957 19.000 0.005 0.000 1.118 79 A HN 0.838 nan 8.150 nan 0.000 0.525 80 L N 2.520 123.813 121.223 0.117 0.000 2.325 80 L HA 0.352 4.658 4.340 -0.056 0.000 0.279 80 L C 0.323 177.209 176.870 0.027 0.000 1.054 80 L CA -0.825 54.053 54.840 0.063 0.000 0.804 80 L CB 1.152 43.249 42.059 0.062 0.000 1.200 80 L HN 0.611 nan 8.230 nan 0.000 0.436 81 E N 1.595 121.795 120.200 -0.000 0.000 2.383 81 E HA 0.014 4.331 4.350 -0.056 0.000 0.264 81 E C 0.558 177.151 176.600 -0.012 0.000 1.050 81 E CA -0.190 56.208 56.400 -0.004 0.000 0.896 81 E CB 1.623 31.318 29.700 -0.008 0.000 0.982 81 E HN 0.427 nan 8.360 nan 0.000 0.424 82 L N 4.530 125.749 121.223 -0.007 0.000 2.072 82 L HA -0.115 4.191 4.340 -0.056 0.000 0.205 82 L C 2.172 179.034 176.870 -0.013 0.000 1.079 82 L CA 1.902 56.735 54.840 -0.011 0.000 0.752 82 L CB -0.356 41.700 42.059 -0.006 0.000 0.906 82 L HN 0.508 nan 8.230 nan 0.000 0.436 83 K N -0.255 120.139 120.400 -0.010 0.000 2.044 83 K HA -0.163 4.123 4.320 -0.056 0.000 0.210 83 K C -0.502 176.092 176.600 -0.010 0.000 1.049 83 K CA 2.033 58.315 56.287 -0.008 0.000 0.927 83 K CB -1.116 31.380 32.500 -0.006 0.000 0.713 83 K HN 0.293 nan 8.250 nan 0.000 0.443 84 P HA -0.140 nan 4.420 nan 0.000 0.218 84 P C 1.195 178.487 177.300 -0.014 0.000 1.148 84 P CA 0.981 64.073 63.100 -0.014 0.000 0.822 84 P CB 0.129 31.813 31.700 -0.027 0.000 0.784 85 V N -1.076 118.824 119.914 -0.022 0.000 2.379 85 V HA -0.187 3.900 4.120 -0.056 0.000 0.245 85 V C 2.275 178.366 176.094 -0.005 0.000 1.044 85 V CA 1.474 63.763 62.300 -0.019 0.000 1.036 85 V CB -1.146 30.658 31.823 -0.032 0.000 0.664 85 V HN 0.018 nan 8.190 nan 0.000 0.453 86 L N 0.175 121.395 121.223 -0.005 0.000 2.046 86 L HA -0.157 4.149 4.340 -0.056 0.000 0.208 86 L C 2.176 179.047 176.870 0.002 0.000 1.077 86 L CA 1.842 56.683 54.840 0.001 0.000 0.747 86 L CB -1.116 40.941 42.059 -0.002 0.000 0.896 86 L HN 0.317 nan 8.230 nan 0.000 0.432 87 D N -0.486 119.913 120.400 -0.002 0.000 2.104 87 D HA -0.165 4.441 4.640 -0.056 0.000 0.194 87 D C 2.241 178.539 176.300 -0.004 0.000 0.994 87 D CA 1.543 55.542 54.000 -0.002 0.000 0.830 87 D CB -0.179 40.621 40.800 -0.001 0.000 0.959 87 D HN 0.313 nan 8.370 nan 0.000 0.452 88 A N 0.543 123.363 122.820 -0.000 0.000 1.902 88 A HA -0.127 4.159 4.320 -0.056 0.000 0.217 88 A C 2.379 179.953 177.584 -0.015 0.000 1.181 88 A CA 0.988 53.024 52.037 -0.001 0.000 0.623 88 A CB -0.780 18.228 19.000 0.014 0.000 0.818 88 A HN 0.229 nan 8.150 nan 0.000 0.443 89 L N -0.924 120.299 121.223 -0.000 0.000 2.217 89 L HA -0.110 4.197 4.340 -0.056 0.000 0.211 89 L C 2.907 179.763 176.870 -0.022 0.000 1.107 89 L CA 0.709 55.555 54.840 0.010 0.000 0.783 89 L CB -0.398 41.705 42.059 0.074 0.000 0.919 89 L HN 0.430 nan 8.230 nan 0.000 0.442 90 A N 0.091 122.901 122.820 -0.015 0.000 2.125 90 A HA -0.079 4.208 4.320 -0.056 0.000 0.219 90 A C 2.416 179.970 177.584 -0.050 0.000 1.156 90 A CA 1.334 53.358 52.037 -0.021 0.000 0.671 90 A CB -0.458 18.535 19.000 -0.011 0.000 0.794 90 A HN 0.385 nan 8.150 nan 0.000 0.459 91 A N -0.828 121.951 122.820 -0.069 0.000 2.168 91 A HA 0.339 4.626 4.320 -0.056 0.000 0.215 91 A C 0.957 178.461 177.584 -0.133 0.000 1.152 91 A CA 0.420 52.408 52.037 -0.082 0.000 0.716 91 A CB -0.282 18.675 19.000 -0.073 0.000 0.794 91 A HN 0.457 nan 8.150 nan 0.000 0.465 92 L N -1.000 120.097 121.223 -0.210 0.000 2.332 92 L HA 0.394 4.700 4.340 -0.056 0.000 0.269 92 L C -2.490 174.244 176.870 -0.227 0.000 1.016 92 L CA -2.632 51.995 54.840 -0.355 0.000 0.809 92 L CB 0.817 42.366 42.059 -0.849 0.000 1.280 92 L HN -0.127 nan 8.230 nan 0.000 0.447 93 P HA 0.071 nan 4.420 nan 0.000 0.262 93 P C -2.451 174.912 177.300 0.106 0.000 1.182 93 P CA -0.465 62.633 63.100 -0.003 0.000 0.761 93 P CB -0.150 31.578 31.700 0.046 0.000 0.795 94 P HA 0.113 nan 4.420 nan 0.000 0.271 94 P C -0.182 177.182 177.300 0.106 0.000 1.218 94 P CA 0.068 63.227 63.100 0.097 0.000 0.780 94 P CB 0.481 32.209 31.700 0.046 0.000 0.901 95 L N 2.305 123.583 121.223 0.091 0.000 2.466 95 L HA 0.121 4.427 4.340 -0.056 0.000 0.257 95 L C 1.438 178.319 176.870 0.019 0.000 1.189 95 L CA -0.176 54.686 54.840 0.037 0.000 0.813 95 L CB 0.321 42.369 42.059 -0.018 0.000 1.118 95 L HN 0.398 nan 8.230 nan 0.000 0.471 96 D N 0.692 121.097 120.400 0.008 0.000 2.149 96 D HA 0.056 4.663 4.640 -0.056 0.000 0.201 96 D C 0.465 176.763 176.300 -0.004 0.000 0.972 96 D CA 1.150 55.154 54.000 0.005 0.000 0.835 96 D CB 0.225 41.029 40.800 0.006 0.000 0.966 96 D HN 0.232 nan 8.370 nan 0.000 0.476 97 L N 1.198 122.412 121.223 -0.014 0.000 2.344 97 L HA 0.293 4.599 4.340 -0.056 0.000 0.272 97 L C 0.635 177.481 176.870 -0.041 0.000 1.035 97 L CA -0.678 54.147 54.840 -0.024 0.000 0.807 97 L CB 1.656 43.700 42.059 -0.026 0.000 1.237 97 L HN -0.234 nan 8.230 nan 0.000 0.442 98 E N 0.670 120.839 120.200 -0.052 0.000 2.349 98 E HA 0.336 4.653 4.350 -0.056 0.000 0.262 98 E C -0.740 175.789 176.600 -0.118 0.000 1.088 98 E CA -0.628 55.730 56.400 -0.069 0.000 0.899 98 E CB 1.967 31.629 29.700 -0.063 0.000 1.044 98 E HN 0.393 nan 8.360 nan 0.000 0.420 99 V N -1.048 118.790 119.914 -0.127 0.000 2.617 99 V HA 0.701 4.787 4.120 -0.056 0.000 0.298 99 V C 0.151 176.100 176.094 -0.242 0.000 1.048 99 V CA -0.877 61.312 62.300 -0.185 0.000 0.964 99 V CB 1.219 32.965 31.823 -0.129 0.000 1.004 99 V HN 0.745 nan 8.190 nan 0.000 0.466 100 A N 2.035 124.609 122.820 -0.409 0.000 2.346 100 A HA 0.413 4.699 4.320 -0.056 0.000 0.252 100 A C 1.210 178.680 177.584 -0.189 0.000 1.089 100 A CA 0.472 52.255 52.037 -0.423 0.000 0.797 100 A CB 0.136 18.609 19.000 -0.879 0.000 1.047 100 A HN 1.166 nan 8.150 nan 0.000 0.494 101 E N 0.347 120.487 120.200 -0.100 0.000 2.065 101 E HA -0.238 4.078 4.350 -0.056 0.000 0.201 101 E C 1.015 177.603 176.600 -0.020 0.000 1.016 101 E CA 2.496 58.873 56.400 -0.038 0.000 0.818 101 E CB -0.143 29.556 29.700 -0.001 0.000 0.749 101 E HN 0.695 nan 8.360 nan 0.000 0.453 102 D N -0.730 119.674 120.400 0.005 0.000 2.219 102 D HA -0.095 4.511 4.640 -0.056 0.000 0.205 102 D C 1.938 178.241 176.300 0.004 0.000 0.970 102 D CA 0.860 54.875 54.000 0.024 0.000 0.851 102 D CB -0.010 40.829 40.800 0.064 0.000 0.943 102 D HN 0.149 nan 8.370 nan 0.000 0.488 103 V N 0.735 120.631 119.914 -0.030 0.000 2.488 103 V HA -0.143 3.943 4.120 -0.056 0.000 0.246 103 V C 2.544 178.614 176.094 -0.040 0.000 1.046 103 V CA 1.061 63.337 62.300 -0.040 0.000 1.053 103 V CB -0.317 31.456 31.823 -0.084 0.000 0.679 103 V HN 0.102 nan 8.190 nan 0.000 0.458 104 R N 0.740 121.211 120.500 -0.048 0.000 2.083 104 R HA -0.195 4.111 4.340 -0.056 0.000 0.237 104 R C 2.037 178.326 176.300 -0.019 0.000 1.137 104 R CA 2.111 58.189 56.100 -0.037 0.000 0.951 104 R CB -0.254 30.023 30.300 -0.038 0.000 0.851 104 R HN 0.519 nan 8.270 nan 0.000 0.434 105 N N 0.646 119.341 118.700 -0.009 0.000 2.459 105 N HA -0.129 4.578 4.740 -0.056 0.000 0.181 105 N C 1.551 177.068 175.510 0.011 0.000 1.046 105 N CA 0.545 53.597 53.050 0.004 0.000 0.904 105 N CB -0.079 38.415 38.487 0.011 0.000 0.964 105 N HN 0.221 nan 8.380 nan 0.000 0.444 106 L N 1.041 122.266 121.223 0.005 0.000 2.179 106 L HA 0.111 4.418 4.340 -0.056 0.000 0.208 106 L C 1.912 178.774 176.870 -0.013 0.000 1.096 106 L CA 0.847 55.691 54.840 0.008 0.000 0.779 106 L CB -0.401 41.662 42.059 0.006 0.000 0.922 106 L HN 0.007 nan 8.230 nan 0.000 0.443 107 L N 0.717 121.926 121.223 -0.023 0.000 1.997 107 L HA -0.205 4.101 4.340 -0.056 0.000 0.216 107 L C -0.144 176.691 176.870 -0.059 0.000 1.074 107 L CA 1.991 56.807 54.840 -0.038 0.000 0.763 107 L CB -2.359 39.682 42.059 -0.031 0.000 0.890 107 L HN 0.299 nan 8.230 nan 0.000 0.434 108 P HA -0.173 nan 4.420 nan 0.000 0.218 108 P C 1.143 178.359 177.300 -0.141 0.000 1.149 108 P CA 1.471 64.529 63.100 -0.071 0.000 0.817 108 P CB -0.009 31.680 31.700 -0.019 0.000 0.785 109 E N -0.032 120.124 120.200 -0.073 0.000 2.106 109 E HA -0.083 4.234 4.350 -0.056 0.000 0.192 109 E C 2.306 178.706 176.600 -0.333 0.000 0.984 109 E CA 0.760 57.093 56.400 -0.111 0.000 0.806 109 E CB -0.496 29.275 29.700 0.118 0.000 0.750 109 E HN 0.271 nan 8.360 nan 0.000 0.458 110 L N 0.624 121.739 121.223 -0.179 0.000 2.083 110 L HA -0.160 4.146 4.340 -0.056 0.000 0.209 110 L C 2.602 179.344 176.870 -0.214 0.000 1.083 110 L CA 0.869 55.613 54.840 -0.159 0.000 0.752 110 L CB -0.483 41.525 42.059 -0.085 0.000 0.899 110 L HN 0.145 nan 8.230 nan 0.000 0.433 111 A N 0.333 123.016 122.820 -0.230 0.000 1.902 111 A HA -0.120 4.167 4.320 -0.056 0.000 0.217 111 A C 2.395 179.777 177.584 -0.336 0.000 1.181 111 A CA 1.717 53.630 52.037 -0.207 0.000 0.623 111 A CB -1.158 17.739 19.000 -0.171 0.000 0.818 111 A HN 0.435 nan 8.150 nan 0.000 0.443 112 G N -0.468 107.920 108.800 -0.687 0.000 2.421 112 G HA2 0.001 3.928 3.960 -0.056 0.000 0.216 112 G HA3 0.001 3.928 3.960 -0.056 0.000 0.216 112 G C 1.789 176.229 174.900 -0.767 0.000 1.171 112 G CA 1.523 45.939 45.100 -1.140 0.000 0.775 112 G HN 0.805 nan 8.290 nan 0.000 0.543 113 A N 0.695 123.111 122.820 -0.674 0.000 1.892 113 A HA -0.009 4.278 4.320 -0.056 0.000 0.218 113 A C 2.465 180.017 177.584 -0.053 0.000 1.188 113 A CA 1.545 53.465 52.037 -0.195 0.000 0.631 113 A CB -0.501 18.434 19.000 -0.108 0.000 0.822 113 A HN 0.367 nan 8.150 nan 0.000 0.447 114 L N -0.676 120.518 121.223 -0.049 0.000 2.046 114 L HA -0.164 4.142 4.340 -0.056 0.000 0.208 114 L C 2.509 179.478 176.870 0.165 0.000 1.077 114 L CA 1.067 55.978 54.840 0.119 0.000 0.747 114 L CB -0.570 41.547 42.059 0.097 0.000 0.896 114 L HN 0.253 nan 8.230 nan 0.000 0.432 115 V N -0.845 119.082 119.914 0.021 0.000 2.358 115 V HA -0.227 3.860 4.120 -0.056 0.000 0.246 115 V C 2.419 178.471 176.094 -0.070 0.000 1.047 115 V CA 1.371 63.650 62.300 -0.034 0.000 1.035 115 V CB -0.150 31.641 31.823 -0.053 0.000 0.658 115 V HN 0.189 nan 8.190 nan 0.000 0.452 116 V N 0.345 120.258 119.914 -0.003 0.000 2.343 116 V HA -0.269 3.818 4.120 -0.056 0.000 0.247 116 V C 2.690 178.841 176.094 0.095 0.000 1.051 116 V CA 2.112 64.437 62.300 0.041 0.000 1.036 116 V CB -1.058 30.835 31.823 0.117 0.000 0.654 116 V HN 0.567 nan 8.190 nan 0.000 0.451 117 A N -1.249 121.677 122.820 0.176 0.000 1.898 117 A HA -0.251 4.035 4.320 -0.056 0.000 0.216 117 A C 2.151 179.997 177.584 0.437 0.000 1.181 117 A CA 1.940 54.133 52.037 0.259 0.000 0.620 117 A CB -0.750 18.394 19.000 0.239 0.000 0.819 117 A HN 0.631 nan 8.150 nan 0.000 0.442 118 Y N 0.506 121.023 120.300 0.361 0.000 2.181 118 Y HA -0.092 4.422 4.550 -0.060 0.000 0.288 118 Y C 2.656 178.612 175.900 0.094 0.000 1.146 118 Y CA 1.390 59.570 58.100 0.134 0.000 1.164 118 Y CB -0.326 38.053 38.460 -0.134 0.000 0.982 118 Y HN 0.317 nan 8.280 nan 0.000 0.515 119 A N 0.457 123.324 122.820 0.078 0.000 1.902 119 A HA -0.180 4.106 4.320 -0.056 0.000 0.217 119 A C 2.239 179.857 177.584 0.057 0.000 1.181 119 A CA 1.756 53.827 52.037 0.056 0.000 0.623 119 A CB -0.563 18.357 19.000 -0.132 0.000 0.818 119 A HN 0.523 nan 8.150 nan 0.000 0.443 120 R N -0.832 119.704 120.500 0.060 0.000 2.148 120 R HA -0.014 4.292 4.340 -0.056 0.000 0.223 120 R C 1.916 178.242 176.300 0.043 0.000 1.088 120 R CA 1.131 57.264 56.100 0.055 0.000 0.985 120 R CB -0.339 29.999 30.300 0.064 0.000 0.880 120 R HN 0.398 nan 8.270 nan 0.000 0.451 121 V N 1.276 121.224 119.914 0.056 0.000 2.379 121 V HA -0.193 3.893 4.120 -0.056 0.000 0.245 121 V C 2.236 178.305 176.094 -0.041 0.000 1.044 121 V CA 1.467 63.793 62.300 0.043 0.000 1.036 121 V CB -0.307 31.604 31.823 0.146 0.000 0.664 121 V HN 0.263 nan 8.190 nan 0.000 0.453 122 L N -0.031 121.119 121.223 -0.123 0.000 2.042 122 L HA -0.260 4.047 4.340 -0.056 0.000 0.210 122 L C 2.592 179.415 176.870 -0.077 0.000 1.076 122 L CA 2.126 56.886 54.840 -0.134 0.000 0.749 122 L CB -0.604 41.371 42.059 -0.139 0.000 0.893 122 L HN 0.315 nan 8.230 nan 0.000 0.432 123 K N -0.181 120.198 120.400 -0.035 0.000 2.057 123 K HA -0.198 4.089 4.320 -0.056 0.000 0.207 123 K C 2.022 178.610 176.600 -0.020 0.000 1.049 123 K CA 1.282 57.555 56.287 -0.023 0.000 0.931 123 K CB 0.097 32.601 32.500 0.008 0.000 0.714 123 K HN 0.187 nan 8.250 nan 0.000 0.440 124 E N 0.941 121.137 120.200 -0.007 0.000 2.150 124 E HA -0.159 4.157 4.350 -0.056 0.000 0.193 124 E C 2.075 178.674 176.600 -0.001 0.000 0.985 124 E CA 0.734 57.134 56.400 0.001 0.000 0.814 124 E CB -0.133 29.574 29.700 0.011 0.000 0.752 124 E HN 0.384 nan 8.360 nan 0.000 0.466 125 L N 0.406 121.624 121.223 -0.007 0.000 1.970 125 L HA -0.131 4.176 4.340 -0.056 0.000 0.212 125 L C 1.242 178.117 176.870 0.009 0.000 1.071 125 L CA 1.205 56.050 54.840 0.008 0.000 0.751 125 L CB -0.039 42.032 42.059 0.020 0.000 0.889 125 L HN 0.005 nan 8.230 nan 0.000 0.432 126 D N -1.511 118.875 120.400 -0.022 0.000 2.375 126 D HA 0.184 4.791 4.640 -0.056 0.000 0.259 126 D C -2.048 174.223 176.300 -0.049 0.000 1.235 126 D CA -1.720 52.261 54.000 -0.031 0.000 0.924 126 D CB 1.539 42.305 40.800 -0.056 0.000 1.143 126 D HN -0.152 nan 8.370 nan 0.000 0.529 127 P HA -0.089 nan 4.420 nan 0.000 0.223 127 P C 0.671 177.955 177.300 -0.026 0.000 1.140 127 P CA 0.796 63.884 63.100 -0.021 0.000 0.783 127 P CB 0.381 32.076 31.700 -0.009 0.000 0.759 128 A N -1.834 120.965 122.820 -0.035 0.000 2.348 128 A HA 0.134 4.420 4.320 -0.056 0.000 0.224 128 A C 0.797 178.346 177.584 -0.058 0.000 1.227 128 A CA -0.252 51.764 52.037 -0.035 0.000 0.885 128 A CB -0.589 18.396 19.000 -0.024 0.000 0.933 128 A HN 0.116 nan 8.150 nan 0.000 0.506 129 L N 0.445 121.610 121.223 -0.098 0.000 2.525 129 L HA 0.017 4.323 4.340 -0.056 0.000 0.278 129 L C 0.984 177.793 176.870 -0.102 0.000 1.218 129 L CA 0.435 55.181 54.840 -0.158 0.000 0.878 129 L CB 0.828 42.728 42.059 -0.265 0.000 1.127 129 L HN 0.362 nan 8.230 nan 0.000 0.492 130 K N 2.089 122.430 120.400 -0.099 0.000 2.380 130 K HA 0.150 4.436 4.320 -0.056 0.000 0.200 130 K C 0.177 176.739 176.600 -0.064 0.000 1.201 130 K CA -0.046 56.207 56.287 -0.057 0.000 0.916 130 K CB 0.461 32.937 32.500 -0.039 0.000 1.187 130 K HN 0.453 nan 8.250 nan 0.000 0.498 131 N N 1.389 120.032 118.700 -0.095 0.000 2.480 131 N HA 0.270 4.976 4.740 -0.056 0.000 0.289 131 N C -3.097 172.330 175.510 -0.139 0.000 1.073 131 N CA -1.772 51.219 53.050 -0.099 0.000 0.885 131 N CB 1.864 40.312 38.487 -0.064 0.000 1.421 131 N HN -0.224 nan 8.380 nan 0.000 0.503 132 P HA 0.078 nan 4.420 nan 0.000 0.266 132 P C -0.644 176.601 177.300 -0.092 0.000 1.195 132 P CA 0.334 63.283 63.100 -0.252 0.000 0.768 132 P CB 0.753 32.206 31.700 -0.411 0.000 0.838 133 Q N 0.541 120.440 119.800 0.165 0.000 2.378 133 Q HA 0.281 4.588 4.340 -0.056 0.000 0.276 133 Q C 1.318 177.343 176.000 0.042 0.000 1.083 133 Q CA -0.706 55.172 55.803 0.125 0.000 0.856 133 Q CB 0.839 29.661 28.738 0.140 0.000 1.383 133 Q HN 0.312 nan 8.270 nan 0.000 0.458 134 T N 0.542 115.136 114.554 0.066 0.000 2.649 134 T HA -0.265 4.052 4.350 -0.056 0.000 0.268 134 T C 1.244 175.926 174.700 -0.030 0.000 1.036 134 T CA 1.976 64.117 62.100 0.069 0.000 1.157 134 T CB -0.093 68.784 68.868 0.016 0.000 0.861 134 T HN 0.522 nan 8.240 nan 0.000 0.445 135 E N -0.189 119.909 120.200 -0.171 0.000 2.110 135 E HA -0.160 4.157 4.350 -0.056 0.000 0.193 135 E C 2.102 178.527 176.600 -0.291 0.000 0.988 135 E CA 1.215 57.460 56.400 -0.258 0.000 0.804 135 E CB -0.151 29.328 29.700 -0.370 0.000 0.745 135 E HN 0.723 nan 8.360 nan 0.000 0.458 136 H N -0.998 118.002 119.070 -0.116 0.000 2.395 136 H HA -0.038 4.484 4.556 -0.057 0.000 0.299 136 H C 2.079 177.298 175.328 -0.182 0.000 1.070 136 H CA 1.163 57.107 56.048 -0.173 0.000 1.356 136 H CB 0.025 29.640 29.762 -0.245 0.000 1.401 136 H HN 0.182 nan 8.280 nan 0.000 0.524 137 H N 1.010 120.104 119.070 0.040 0.000 2.357 137 H HA -0.081 4.441 4.556 -0.058 0.000 0.301 137 H C 1.870 177.152 175.328 -0.077 0.000 1.082 137 H CA 1.400 57.459 56.048 0.017 0.000 1.342 137 H CB -0.008 29.768 29.762 0.024 0.000 1.389 137 H HN 0.583 nan 8.280 nan 0.000 0.511 138 E N 0.668 120.888 120.200 0.032 0.000 2.085 138 E HA -0.170 4.147 4.350 -0.056 0.000 0.194 138 E C 2.395 178.968 176.600 -0.045 0.000 0.994 138 E CA 0.815 57.192 56.400 -0.038 0.000 0.801 138 E CB -0.032 29.643 29.700 -0.042 0.000 0.743 138 E HN 0.389 nan 8.360 nan 0.000 0.453 139 R N 0.435 120.913 120.500 -0.037 0.000 2.073 139 R HA -0.008 4.298 4.340 -0.056 0.000 0.229 139 R C 2.401 178.695 176.300 -0.010 0.000 1.120 139 R CA 1.042 57.130 56.100 -0.020 0.000 0.967 139 R CB -0.243 30.045 30.300 -0.020 0.000 0.862 139 R HN 0.105 nan 8.270 nan 0.000 0.436 140 A N 1.278 124.063 122.820 -0.057 0.000 1.933 140 A HA -0.184 4.103 4.320 -0.056 0.000 0.218 140 A C 1.861 179.447 177.584 0.004 0.000 1.175 140 A CA 1.332 53.304 52.037 -0.108 0.000 0.628 140 A CB -0.288 18.428 19.000 -0.472 0.000 0.814 140 A HN 0.305 nan 8.150 nan 0.000 0.444 141 E N -0.501 119.642 120.200 -0.094 0.000 2.077 141 E HA -0.173 4.144 4.350 -0.056 0.000 0.193 141 E C 2.330 178.991 176.600 0.102 0.000 0.989 141 E CA 0.993 57.237 56.400 -0.260 0.000 0.800 141 E CB -0.163 29.129 29.700 -0.680 0.000 0.746 141 E HN 0.516 nan 8.360 nan 0.000 0.452 142 R N 0.383 120.922 120.500 0.065 0.000 2.096 142 R HA -0.107 4.200 4.340 -0.056 0.000 0.235 142 R C 2.433 178.836 176.300 0.171 0.000 1.127 142 R CA 0.972 57.138 56.100 0.111 0.000 0.968 142 R CB -0.316 30.018 30.300 0.056 0.000 0.861 142 R HN 0.069 nan 8.270 nan 0.000 0.440 143 V N 0.521 120.548 119.914 0.189 0.000 2.295 143 V HA -0.253 3.834 4.120 -0.056 0.000 0.246 143 V C 1.976 178.249 176.094 0.298 0.000 1.049 143 V CA 1.823 64.248 62.300 0.207 0.000 1.024 143 V CB -0.521 31.425 31.823 0.206 0.000 0.648 143 V HN 0.217 nan 8.190 nan 0.000 0.447 144 F N 0.696 120.764 119.950 0.198 0.000 2.171 144 F HA -0.192 4.293 4.527 -0.070 0.000 0.300 144 F C 2.297 178.226 175.800 0.216 0.000 1.090 144 F CA 1.937 60.092 58.000 0.258 0.000 1.293 144 F CB -0.412 38.889 39.000 0.500 0.000 1.013 144 F HN 0.247 nan 8.300 nan 0.000 0.486 145 N N 0.304 119.266 118.700 0.437 0.000 2.289 145 N HA -0.159 4.547 4.740 -0.056 0.000 0.184 145 N C 1.651 177.254 175.510 0.156 0.000 1.016 145 N CA 0.642 53.861 53.050 0.282 0.000 0.872 145 N CB -0.148 38.493 38.487 0.257 0.000 0.973 145 N HN 0.286 nan 8.380 nan 0.000 0.433 146 L N 0.130 121.431 121.223 0.130 0.000 2.217 146 L HA -0.041 4.266 4.340 -0.056 0.000 0.211 146 L C 1.602 178.494 176.870 0.036 0.000 1.107 146 L CA 0.800 55.682 54.840 0.071 0.000 0.783 146 L CB -0.004 42.091 42.059 0.059 0.000 0.919 146 L HN 0.223 nan 8.230 nan 0.000 0.442 147 L N -2.000 119.235 121.223 0.021 0.000 2.766 147 L HA 0.265 4.571 4.340 -0.056 0.000 0.241 147 L C 0.598 177.442 176.870 -0.042 0.000 1.080 147 L CA -0.046 54.776 54.840 -0.030 0.000 0.909 147 L CB 0.552 42.562 42.059 -0.082 0.000 1.277 147 L HN 0.054 nan 8.230 nan 0.000 0.510 148 L N 0.000 121.211 121.223 -0.020 0.000 2.949 148 L HA 0.000 4.306 4.340 -0.056 0.000 0.249 148 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 148 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502