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 3efb_1_B DATA FIRST_RESID 11 DATA SEQUENCE ENLWLEQQLK QKFGLKDVVV VSXXXXDEET QLAXXGLHGA QLLDRLLEPG DATA SEQUENCE DIVGFSWGRA VSALVENLPQ AGQSRQLICV PIIGGPSGKL ESRYHVNTLT DATA SEQUENCE YSAAAKLKGE SHLADFPALL DNPLIRNGIX QSQHFKTISA YWDNLDIALV DATA SEQUENCE GIGSPXXXXX XNWHAFYXXX XXXXXXXRQV AGDICSRFFD IHGAXVETNX DATA SEQUENCE SEKTLSIEXN KLKQARYSIG IAXSEEKYSG IIGALRGKYI NCLVTNSSTA DATA SEQUENCE ELLLK 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.700 176.600 0.166 0.000 1.382 11 E CA 0.000 56.459 56.400 0.098 0.000 0.976 11 E CB 0.000 29.729 29.700 0.048 0.000 0.812 12 N N 1.086 119.842 118.700 0.095 0.000 2.104 12 N HA -0.114 4.627 4.740 0.000 0.000 0.190 12 N C 1.502 177.060 175.510 0.080 0.000 1.024 12 N CA 1.315 54.408 53.050 0.072 0.000 0.853 12 N CB -0.192 38.300 38.487 0.009 0.000 1.008 12 N HN 0.157 nan 8.380 nan 0.000 0.424 13 L N -0.416 120.856 121.223 0.081 0.000 2.046 13 L HA -0.121 4.220 4.340 0.000 0.000 0.208 13 L C 2.171 179.107 176.870 0.110 0.000 1.077 13 L CA 1.111 55.994 54.840 0.072 0.000 0.747 13 L CB -1.253 40.846 42.059 0.068 0.000 0.896 13 L HN 0.328 nan 8.230 nan 0.000 0.432 14 W N -0.097 121.200 121.300 -0.004 0.000 2.381 14 W HA -0.179 4.481 4.660 0.000 0.000 0.301 14 W C 2.350 178.873 176.519 0.008 0.000 1.205 14 W CA 1.339 58.685 57.345 0.001 0.000 1.285 14 W CB -0.167 29.293 29.460 0.000 0.000 1.133 14 W HN 0.039 nan 8.180 nan 0.000 0.521 15 L N 0.439 121.770 121.223 0.180 0.000 2.083 15 L HA -0.230 4.110 4.340 0.000 0.000 0.209 15 L C 2.402 179.212 176.870 -0.099 0.000 1.083 15 L CA 1.842 56.687 54.840 0.008 0.000 0.752 15 L CB -0.830 41.314 42.059 0.142 0.000 0.899 15 L HN 0.057 nan 8.230 nan 0.000 0.433 16 E N -0.512 119.660 120.200 -0.047 0.000 2.077 16 E HA -0.285 4.065 4.350 0.000 0.000 0.193 16 E C 2.169 178.709 176.600 -0.100 0.000 0.989 16 E CA 1.042 57.412 56.400 -0.051 0.000 0.800 16 E CB -0.079 29.606 29.700 -0.025 0.000 0.746 16 E HN 0.455 nan 8.360 nan 0.000 0.452 17 Q N 0.432 120.140 119.800 -0.155 0.000 2.084 17 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 17 Q C 2.192 178.029 176.000 -0.273 0.000 0.978 17 Q CA 1.131 56.820 55.803 -0.190 0.000 0.844 17 Q CB 0.177 28.794 28.738 -0.202 0.000 0.898 17 Q HN 0.209 nan 8.270 nan 0.000 0.426 18 Q N 0.217 119.739 119.800 -0.462 0.000 2.124 18 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 18 Q C 2.212 178.070 176.000 -0.237 0.000 0.977 18 Q CA 1.092 56.607 55.803 -0.480 0.000 0.850 18 Q CB -0.245 28.023 28.738 -0.782 0.000 0.901 18 Q HN 0.448 nan 8.270 nan 0.000 0.429 19 L N 0.174 121.326 121.223 -0.118 0.000 2.109 19 L HA -0.160 4.181 4.340 0.000 0.000 0.207 19 L C 2.400 179.321 176.870 0.086 0.000 1.086 19 L CA 1.015 55.900 54.840 0.075 0.000 0.760 19 L CB -0.268 41.864 42.059 0.122 0.000 0.910 19 L HN 0.127 nan 8.230 nan 0.000 0.437 20 K N -0.160 120.239 120.400 -0.002 0.000 2.026 20 K HA -0.209 4.112 4.320 0.000 0.000 0.208 20 K C 2.207 178.790 176.600 -0.029 0.000 1.048 20 K CA 1.522 57.810 56.287 0.002 0.000 0.929 20 K CB -0.096 32.389 32.500 -0.024 0.000 0.713 20 K HN 0.335 nan 8.250 nan 0.000 0.439 21 Q N 0.356 120.104 119.800 -0.087 0.000 2.079 21 Q HA -0.158 4.183 4.340 0.000 0.000 0.200 21 Q C 2.108 178.017 176.000 -0.153 0.000 0.974 21 Q CA 1.318 57.055 55.803 -0.110 0.000 0.840 21 Q CB -0.039 28.619 28.738 -0.134 0.000 0.898 21 Q HN 0.199 nan 8.270 nan 0.000 0.430 22 K N 0.149 120.409 120.400 -0.234 0.000 2.057 22 K HA -0.095 4.225 4.320 0.000 0.000 0.206 22 K C 1.026 177.283 176.600 -0.571 0.000 1.050 22 K CA 1.115 57.125 56.287 -0.461 0.000 0.935 22 K CB 0.150 32.245 32.500 -0.675 0.000 0.715 22 K HN 0.106 nan 8.250 nan 0.000 0.439 23 F N -0.324 119.589 119.950 -0.061 0.000 2.678 23 F HA 0.305 4.833 4.527 0.001 0.000 0.305 23 F C 0.987 176.750 175.800 -0.062 0.000 1.090 23 F CA 0.249 58.212 58.000 -0.062 0.000 1.272 23 F CB 0.997 39.959 39.000 -0.064 0.000 1.060 23 F HN 0.205 nan 8.300 nan 0.000 0.576 24 G N 1.787 110.620 108.800 0.055 0.000 2.272 24 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 24 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 24 G C -0.022 174.902 174.900 0.040 0.000 1.067 24 G CA -0.215 44.899 45.100 0.023 0.000 0.902 24 G HN 0.289 nan 8.290 nan 0.000 0.500 25 L N -0.647 120.612 121.223 0.061 0.000 2.418 25 L HA 0.382 4.722 4.340 0.000 0.000 0.265 25 L C 1.830 178.727 176.870 0.045 0.000 1.143 25 L CA -1.068 53.802 54.840 0.051 0.000 0.809 25 L CB 0.617 42.708 42.059 0.054 0.000 1.124 25 L HN -0.059 nan 8.230 nan 0.000 0.456 26 K N 0.372 120.813 120.400 0.069 0.000 2.062 26 K HA 0.060 4.380 4.320 0.000 0.000 0.205 26 K C -0.012 176.624 176.600 0.061 0.000 1.051 26 K CA 0.986 57.335 56.287 0.103 0.000 0.941 26 K CB -0.080 32.566 32.500 0.243 0.000 0.719 26 K HN 0.546 nan 8.250 nan 0.000 0.440 27 D N -1.143 119.273 120.400 0.026 0.000 2.609 27 D HA 0.366 5.006 4.640 0.000 0.000 0.239 27 D C -1.603 174.687 176.300 -0.017 0.000 1.229 27 D CA -0.504 53.487 54.000 -0.015 0.000 0.808 27 D CB 2.287 43.047 40.800 -0.068 0.000 1.448 27 D HN -0.292 nan 8.370 nan 0.000 0.433 28 V N 0.977 120.880 119.914 -0.018 0.000 2.971 28 V HA 0.587 4.708 4.120 0.000 0.000 0.309 28 V C -0.632 175.454 176.094 -0.013 0.000 1.130 28 V CA -0.775 61.517 62.300 -0.013 0.000 0.964 28 V CB 2.285 34.105 31.823 -0.005 0.000 1.029 28 V HN 0.410 nan 8.190 nan 0.000 0.427 29 V N 3.794 123.704 119.914 -0.006 0.000 2.483 29 V HA 0.574 4.694 4.120 0.000 0.000 0.297 29 V C -0.686 175.408 176.094 0.000 0.000 1.027 29 V CA -0.507 61.792 62.300 -0.002 0.000 0.855 29 V CB 2.070 33.909 31.823 0.027 0.000 0.995 29 V HN 0.609 nan 8.190 nan 0.000 0.424 30 V N 6.010 125.916 119.914 -0.014 0.000 2.444 30 V HA 0.559 4.679 4.120 0.000 0.000 0.294 30 V C -0.161 175.917 176.094 -0.027 0.000 1.022 30 V CA -0.618 61.681 62.300 -0.002 0.000 0.850 30 V CB 2.017 33.849 31.823 0.015 0.000 0.992 30 V HN 0.733 nan 8.190 nan 0.000 0.426 31 V N 2.229 122.140 119.914 -0.005 0.000 2.732 31 V HA 0.739 4.860 4.120 0.000 0.000 0.310 31 V C 0.391 176.493 176.094 0.013 0.000 1.053 31 V CA -0.299 61.993 62.300 -0.013 0.000 0.957 31 V CB 1.812 33.663 31.823 0.046 0.000 1.018 31 V HN 0.691 nan 8.190 nan 0.000 0.452 38 E N 1.554 121.767 120.200 0.022 0.000 2.051 38 E HA -0.061 4.289 4.350 0.000 0.000 0.189 38 E C 0.985 177.601 176.600 0.026 0.000 0.979 38 E CA 0.860 57.273 56.400 0.022 0.000 0.803 38 E CB 0.395 30.106 29.700 0.018 0.000 0.761 38 E HN 0.573 nan 8.360 nan 0.000 0.451 39 E N 0.219 120.436 120.200 0.029 0.000 2.015 39 E HA -0.147 4.203 4.350 0.000 0.000 0.191 39 E C 2.202 178.824 176.600 0.036 0.000 0.991 39 E CA 1.857 58.278 56.400 0.035 0.000 0.802 39 E CB -0.342 29.381 29.700 0.038 0.000 0.759 39 E HN 0.288 nan 8.360 nan 0.000 0.447 40 T N 0.258 114.833 114.554 0.034 0.000 2.721 40 T HA -0.259 4.092 4.350 0.000 0.000 0.268 40 T C 1.884 176.610 174.700 0.043 0.000 1.038 40 T CA 1.197 63.319 62.100 0.036 0.000 1.145 40 T CB -0.233 68.655 68.868 0.032 0.000 0.858 40 T HN 0.034 nan 8.240 nan 0.000 0.459 41 Q N 0.623 120.447 119.800 0.041 0.000 2.016 41 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 41 Q C 2.510 178.541 176.000 0.052 0.000 0.978 41 Q CA 1.091 56.922 55.803 0.046 0.000 0.833 41 Q CB -0.539 28.223 28.738 0.039 0.000 0.895 41 Q HN 0.438 nan 8.270 nan 0.000 0.427 42 L N 0.774 122.023 121.223 0.044 0.000 2.042 42 L HA -0.120 4.220 4.340 0.000 0.000 0.210 42 L C 1.437 178.336 176.870 0.048 0.000 1.076 42 L CA 1.298 56.164 54.840 0.044 0.000 0.749 42 L CB -1.237 40.843 42.059 0.034 0.000 0.893 42 L HN 0.060 nan 8.230 nan 0.000 0.432 47 L N 1.395 122.573 121.223 -0.074 0.000 1.994 47 L HA 0.143 4.484 4.340 0.000 0.000 0.208 47 L C 2.419 179.159 176.870 -0.217 0.000 1.071 47 L CA 2.551 57.280 54.840 -0.185 0.000 0.745 47 L CB -0.847 41.019 42.059 -0.322 0.000 0.892 47 L HN 0.353 nan 8.230 nan 0.000 0.431 48 H N -0.736 118.343 119.070 0.016 0.000 2.423 48 H HA 0.027 4.583 4.556 0.000 0.000 0.297 48 H C 2.083 177.413 175.328 0.003 0.000 1.075 48 H CA 1.170 57.223 56.048 0.009 0.000 1.342 48 H CB -0.593 29.175 29.762 0.010 0.000 1.395 48 H HN 0.534 nan 8.280 nan 0.000 0.530 49 G N 0.614 109.470 108.800 0.094 0.000 2.408 49 G HA2 -0.172 3.789 3.960 0.000 0.000 0.217 49 G HA3 -0.172 3.789 3.960 0.000 0.000 0.217 49 G C 1.998 176.915 174.900 0.029 0.000 1.150 49 G CA 0.970 46.102 45.100 0.052 0.000 0.776 49 G HN 0.489 nan 8.290 nan 0.000 0.542 50 A N 0.468 123.301 122.820 0.022 0.000 1.930 50 A HA -0.058 4.263 4.320 0.000 0.000 0.217 50 A C 2.323 179.911 177.584 0.007 0.000 1.175 50 A CA 1.827 53.876 52.037 0.019 0.000 0.627 50 A CB -0.385 18.620 19.000 0.009 0.000 0.815 50 A HN 0.448 nan 8.150 nan 0.000 0.443 51 Q N -1.066 118.735 119.800 0.001 0.000 2.124 51 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 51 Q C 2.077 178.077 176.000 -0.000 0.000 0.977 51 Q CA 1.383 57.189 55.803 0.006 0.000 0.850 51 Q CB -0.348 28.404 28.738 0.024 0.000 0.901 51 Q HN 0.613 nan 8.270 nan 0.000 0.429 52 L N 0.705 121.927 121.223 -0.002 0.000 2.017 52 L HA -0.168 4.172 4.340 0.000 0.000 0.208 52 L C 2.074 178.898 176.870 -0.077 0.000 1.073 52 L CA 1.431 56.245 54.840 -0.042 0.000 0.745 52 L CB -0.650 41.383 42.059 -0.044 0.000 0.894 52 L HN 0.217 nan 8.230 nan 0.000 0.432 53 L N -0.122 121.070 121.223 -0.051 0.000 2.042 53 L HA -0.240 4.100 4.340 0.000 0.000 0.210 53 L C 2.293 179.143 176.870 -0.034 0.000 1.076 53 L CA 2.281 57.090 54.840 -0.051 0.000 0.749 53 L CB -1.174 40.883 42.059 -0.003 0.000 0.893 53 L HN 0.537 nan 8.230 nan 0.000 0.432 54 D N -0.694 119.698 120.400 -0.014 0.000 2.182 54 D HA -0.252 4.388 4.640 0.000 0.000 0.201 54 D C 2.211 178.503 176.300 -0.014 0.000 0.986 54 D CA 1.004 55.001 54.000 -0.004 0.000 0.847 54 D CB 0.055 40.855 40.800 0.001 0.000 0.942 54 D HN 0.385 nan 8.370 nan 0.000 0.467 55 R N -0.262 120.218 120.500 -0.033 0.000 2.119 55 R HA 0.050 4.390 4.340 0.000 0.000 0.222 55 R C 2.389 178.655 176.300 -0.057 0.000 1.088 55 R CA 0.267 56.345 56.100 -0.038 0.000 0.984 55 R CB 0.126 30.399 30.300 -0.044 0.000 0.884 55 R HN 0.263 nan 8.270 nan 0.000 0.447 56 L N 0.638 121.794 121.223 -0.112 0.000 2.477 56 L HA 0.123 4.463 4.340 0.000 0.000 0.220 56 L C 0.741 177.616 176.870 0.010 0.000 1.106 56 L CA -0.076 54.666 54.840 -0.164 0.000 0.851 56 L CB 0.017 41.756 42.059 -0.534 0.000 0.994 56 L HN 0.091 nan 8.230 nan 0.000 0.462 57 L N 0.734 121.963 121.223 0.010 0.000 2.483 57 L HA 0.034 4.375 4.340 0.000 0.000 0.275 57 L C 0.279 177.186 176.870 0.061 0.000 1.220 57 L CA 0.561 55.430 54.840 0.048 0.000 0.833 57 L CB 0.321 42.400 42.059 0.033 0.000 1.102 57 L HN 0.097 nan 8.230 nan 0.000 0.490 58 E N 2.156 122.397 120.200 0.068 0.000 2.317 58 E HA 0.385 4.736 4.350 0.000 0.000 0.270 58 E C -2.423 174.204 176.600 0.047 0.000 0.885 58 E CA -2.184 54.250 56.400 0.056 0.000 0.760 58 E CB 1.676 31.413 29.700 0.061 0.000 1.227 58 E HN 0.209 nan 8.360 nan 0.000 0.434 59 P HA -0.030 nan 4.420 nan 0.000 0.261 59 P C 0.758 178.082 177.300 0.040 0.000 1.173 59 P CA 1.221 64.342 63.100 0.035 0.000 0.760 59 P CB 0.254 31.971 31.700 0.029 0.000 0.783 60 G N 1.879 110.705 108.800 0.043 0.000 2.189 60 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 60 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 60 G C 0.095 175.031 174.900 0.060 0.000 0.975 60 G CA -0.107 45.024 45.100 0.052 0.000 0.644 60 G HN 0.504 nan 8.290 nan 0.000 0.537 61 D N 0.470 120.904 120.400 0.057 0.000 2.506 61 D HA 0.239 4.880 4.640 0.000 0.000 0.234 61 D C 1.088 177.429 176.300 0.069 0.000 1.143 61 D CA 0.222 54.258 54.000 0.060 0.000 0.871 61 D CB 0.423 41.258 40.800 0.058 0.000 1.190 61 D HN 0.139 nan 8.370 nan 0.000 0.459 62 I N 2.851 123.467 120.570 0.077 0.000 2.304 62 I HA 0.143 4.314 4.170 0.000 0.000 0.291 62 I C 0.045 176.191 176.117 0.049 0.000 1.018 62 I CA -0.566 60.787 61.300 0.088 0.000 1.260 62 I CB 0.712 38.801 38.000 0.149 0.000 1.390 62 I HN -0.041 nan 8.210 nan 0.000 0.475 63 V N 5.682 125.615 119.914 0.032 0.000 2.384 63 V HA 0.723 4.843 4.120 0.000 0.000 0.287 63 V C 0.592 176.593 176.094 -0.155 0.000 1.020 63 V CA -0.585 61.665 62.300 -0.083 0.000 0.850 63 V CB 1.597 33.393 31.823 -0.045 0.000 0.987 63 V HN 0.899 nan 8.190 nan 0.000 0.436 64 G N 3.303 111.920 108.800 -0.305 0.000 2.416 64 G HA2 0.731 4.691 3.960 0.000 0.000 0.329 64 G HA3 0.731 4.691 3.960 0.000 0.000 0.329 64 G C -1.392 173.225 174.900 -0.473 0.000 1.173 64 G CA -0.359 44.620 45.100 -0.202 0.000 0.929 64 G HN 0.404 nan 8.290 nan 0.000 0.475 65 F N 0.858 120.816 119.950 0.014 0.000 2.507 65 F HA 0.558 5.085 4.527 0.000 0.000 0.325 65 F C 0.743 176.528 175.800 -0.025 0.000 1.116 65 F CA -0.609 57.399 58.000 0.013 0.000 0.930 65 F CB 2.525 41.558 39.000 0.055 0.000 1.146 65 F HN 0.484 nan 8.300 nan 0.000 0.447 66 S N 2.229 117.973 115.700 0.072 0.000 2.646 66 S HA 0.510 4.980 4.470 0.000 0.000 0.273 66 S C -0.790 173.895 174.600 0.141 0.000 1.168 66 S CA -0.531 57.640 58.200 -0.047 0.000 1.013 66 S CB 0.483 63.565 63.200 -0.197 0.000 1.098 66 S HN 0.535 nan 8.310 nan 0.000 0.544 67 W N 0.028 121.356 121.300 0.047 0.000 2.353 67 W HA 0.802 5.462 4.660 0.000 0.000 0.377 67 W C 0.216 176.785 176.519 0.084 0.000 1.375 67 W CA -0.659 56.733 57.345 0.078 0.000 1.503 67 W CB -1.044 28.434 29.460 0.030 0.000 1.345 67 W HN 1.146 nan 8.180 nan 0.000 0.683 68 G N 0.090 109.177 108.800 0.478 0.000 2.555 68 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 68 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 68 G C 0.322 175.225 174.900 0.005 0.000 1.275 68 G CA -0.404 44.834 45.100 0.231 0.000 0.871 68 G HN 0.790 nan 8.290 nan 0.000 0.603 69 R N 0.245 120.540 120.500 -0.341 0.000 2.115 69 R HA 0.085 4.425 4.340 0.000 0.000 0.230 69 R C 3.061 179.302 176.300 -0.099 0.000 1.111 69 R CA 2.054 57.860 56.100 -0.490 0.000 0.976 69 R CB -0.270 29.679 30.300 -0.586 0.000 0.870 69 R HN 0.759 nan 8.270 nan 0.000 0.445 70 A N 0.618 123.428 122.820 -0.016 0.000 1.854 70 A HA -0.062 4.258 4.320 0.000 0.000 0.214 70 A C 2.309 179.941 177.584 0.080 0.000 1.192 70 A CA 0.992 53.052 52.037 0.038 0.000 0.611 70 A CB -0.460 18.571 19.000 0.051 0.000 0.832 70 A HN 0.084 nan 8.150 nan 0.000 0.442 71 V N -0.102 119.881 119.914 0.116 0.000 2.407 71 V HA -0.224 3.897 4.120 0.000 0.000 0.248 71 V C 2.788 178.986 176.094 0.173 0.000 1.055 71 V CA 2.280 64.678 62.300 0.163 0.000 1.049 71 V CB -0.817 31.133 31.823 0.212 0.000 0.662 71 V HN 0.647 nan 8.190 nan 0.000 0.455 72 S N -0.133 115.672 115.700 0.175 0.000 2.370 72 S HA -0.218 4.252 4.470 0.000 0.000 0.226 72 S C 2.141 176.827 174.600 0.142 0.000 1.033 72 S CA 1.686 60.004 58.200 0.196 0.000 1.011 72 S CB -0.322 63.082 63.200 0.340 0.000 0.852 72 S HN 0.637 nan 8.310 nan 0.000 0.457 73 A N 1.259 124.147 122.820 0.114 0.000 1.902 73 A HA 0.023 4.343 4.320 0.000 0.000 0.217 73 A C 2.228 179.855 177.584 0.072 0.000 1.181 73 A CA 1.518 53.606 52.037 0.085 0.000 0.623 73 A CB -0.847 18.192 19.000 0.065 0.000 0.818 73 A HN 0.606 nan 8.150 nan 0.000 0.443 74 L N -0.239 121.035 121.223 0.084 0.000 1.994 74 L HA -0.153 4.188 4.340 0.000 0.000 0.208 74 L C 2.430 179.349 176.870 0.082 0.000 1.071 74 L CA 1.747 56.636 54.840 0.082 0.000 0.745 74 L CB -0.282 41.840 42.059 0.105 0.000 0.892 74 L HN 0.207 nan 8.230 nan 0.000 0.431 75 V N 0.108 120.082 119.914 0.100 0.000 2.332 75 V HA -0.316 3.804 4.120 0.000 0.000 0.248 75 V C 2.433 178.541 176.094 0.023 0.000 1.055 75 V CA 2.202 64.535 62.300 0.055 0.000 1.038 75 V CB -0.672 31.156 31.823 0.009 0.000 0.651 75 V HN 0.509 nan 8.190 nan 0.000 0.450 76 E N 0.093 120.315 120.200 0.038 0.000 2.160 76 E HA -0.195 4.155 4.350 0.000 0.000 0.195 76 E C 1.506 178.114 176.600 0.013 0.000 0.991 76 E CA 1.104 57.520 56.400 0.026 0.000 0.810 76 E CB -0.162 29.565 29.700 0.046 0.000 0.742 76 E HN 0.606 nan 8.360 nan 0.000 0.466 77 N N 0.332 119.040 118.700 0.014 0.000 2.270 77 N HA 0.080 4.821 4.740 0.000 0.000 0.198 77 N C -0.102 175.403 175.510 -0.008 0.000 1.117 77 N CA 0.037 53.084 53.050 -0.004 0.000 0.845 77 N CB 0.579 39.056 38.487 -0.016 0.000 0.980 77 N HN 0.100 nan 8.380 nan 0.000 0.486 78 L N 2.456 123.681 121.223 0.003 0.000 2.453 78 L HA 0.176 4.517 4.340 0.000 0.000 0.272 78 L C -1.981 174.883 176.870 -0.009 0.000 1.182 78 L CA -1.305 53.537 54.840 0.003 0.000 0.858 78 L CB 0.316 42.383 42.059 0.012 0.000 1.120 78 L HN -0.191 nan 8.230 nan 0.000 0.474 79 P HA 0.050 nan 4.420 nan 0.000 0.274 79 P C -1.036 176.255 177.300 -0.016 0.000 1.231 79 P CA -0.566 62.526 63.100 -0.013 0.000 0.790 79 P CB 0.505 32.198 31.700 -0.011 0.000 0.951 80 Q N 1.805 121.594 119.800 -0.018 0.000 2.296 80 Q HA 0.430 4.770 4.340 0.000 0.000 0.263 80 Q C -0.623 175.366 176.000 -0.018 0.000 1.026 80 Q CA -0.205 55.584 55.803 -0.023 0.000 0.912 80 Q CB -0.244 28.480 28.738 -0.024 0.000 1.198 80 Q HN 0.521 nan 8.270 nan 0.000 0.407 81 A N 3.220 126.028 122.820 -0.020 0.000 2.445 81 A HA 0.485 4.806 4.320 0.000 0.000 0.242 81 A C 1.025 178.600 177.584 -0.015 0.000 1.075 81 A CA 0.254 52.282 52.037 -0.014 0.000 0.777 81 A CB 0.399 19.391 19.000 -0.013 0.000 1.013 81 A HN 0.980 nan 8.150 nan 0.000 0.493 82 G N 0.304 109.098 108.800 -0.010 0.000 2.490 82 G HA2 0.174 4.134 3.960 0.000 0.000 0.211 82 G HA3 0.174 4.134 3.960 0.000 0.000 0.211 82 G C 0.596 175.491 174.900 -0.008 0.000 1.159 82 G CA 0.189 45.283 45.100 -0.009 0.000 0.819 82 G HN 0.738 nan 8.290 nan 0.000 0.539 83 Q N 0.584 120.381 119.800 -0.005 0.000 2.282 83 Q HA 0.478 4.818 4.340 0.000 0.000 0.260 83 Q C -0.536 175.463 176.000 -0.003 0.000 0.964 83 Q CA -0.464 55.337 55.803 -0.003 0.000 0.880 83 Q CB 2.174 30.913 28.738 0.001 0.000 1.286 83 Q HN 0.183 nan 8.270 nan 0.000 0.445 84 S N 1.527 117.225 115.700 -0.003 0.000 2.560 84 S HA 0.070 4.540 4.470 0.000 0.000 0.284 84 S C 0.325 174.929 174.600 0.007 0.000 1.327 84 S CA 0.073 58.272 58.200 -0.001 0.000 1.055 84 S CB 0.373 63.572 63.200 -0.002 0.000 0.868 84 S HN 0.583 nan 8.310 nan 0.000 0.506 85 R N 1.915 122.422 120.500 0.011 0.000 2.696 85 R HA 0.180 4.520 4.340 0.000 0.000 0.355 85 R C -0.298 176.016 176.300 0.024 0.000 1.138 85 R CA -0.160 55.952 56.100 0.019 0.000 1.059 85 R CB 0.054 30.368 30.300 0.023 0.000 1.380 85 R HN 0.714 nan 8.270 nan 0.000 0.578 86 Q N -0.055 119.758 119.800 0.021 0.000 2.453 86 Q HA -0.203 4.137 4.340 0.000 0.000 0.294 86 Q C -0.875 175.147 176.000 0.037 0.000 1.295 86 Q CA 0.835 56.655 55.803 0.028 0.000 0.853 86 Q CB -1.659 27.099 28.738 0.033 0.000 1.193 86 Q HN 0.435 nan 8.270 nan 0.000 0.461 87 L N 0.036 121.277 121.223 0.030 0.000 2.375 87 L HA 0.506 4.847 4.340 0.000 0.000 0.271 87 L C 0.522 177.411 176.870 0.033 0.000 1.107 87 L CA -0.536 54.328 54.840 0.040 0.000 0.806 87 L CB 0.776 42.861 42.059 0.044 0.000 1.146 87 L HN 0.171 nan 8.230 nan 0.000 0.447 88 I N 1.581 122.177 120.570 0.044 0.000 2.410 88 I HA 0.284 4.454 4.170 0.000 0.000 0.286 88 I C -0.816 175.318 176.117 0.027 0.000 1.009 88 I CA -0.334 60.974 61.300 0.014 0.000 1.111 88 I CB 1.648 39.669 38.000 0.035 0.000 1.262 88 I HN 0.546 nan 8.210 nan 0.000 0.443 89 C N 6.445 125.761 119.300 0.026 0.000 2.319 89 C HA 0.737 5.198 4.460 0.000 0.000 0.335 89 C C 0.308 175.370 174.990 0.120 0.000 1.274 89 C CA -0.657 58.465 59.018 0.173 0.000 1.806 89 C CB 0.800 28.669 27.740 0.215 0.000 2.329 89 C HN 0.598 nan 8.230 nan 0.000 0.524 90 V N 1.378 121.425 119.914 0.221 0.000 2.925 90 V HA 0.768 4.888 4.120 0.000 0.000 0.311 90 V C -2.950 173.343 176.094 0.332 0.000 1.104 90 V CA -2.397 60.029 62.300 0.210 0.000 0.954 90 V CB 1.850 33.761 31.823 0.146 0.000 1.022 90 V HN 0.652 nan 8.190 nan 0.000 0.427 91 P HA 0.417 nan 4.420 nan 0.000 0.275 91 P C 0.434 177.965 177.300 0.384 0.000 1.227 91 P CA -0.140 63.144 63.100 0.308 0.000 0.781 91 P CB 0.863 32.710 31.700 0.245 0.000 0.906 92 I N 0.434 121.062 120.570 0.096 0.000 3.914 92 I HA 0.490 4.660 4.170 0.000 0.000 0.333 92 I C 0.419 176.256 176.117 -0.467 0.000 1.449 92 I CA -0.060 61.029 61.300 -0.351 0.000 1.135 92 I CB 0.048 37.722 38.000 -0.543 0.000 1.073 92 I HN 0.133 nan 8.210 nan 0.000 0.401 93 I N 0.268 120.770 120.570 -0.114 0.000 2.913 93 I HA 0.696 4.867 4.170 0.000 0.000 0.302 93 I C 0.561 176.745 176.117 0.112 0.000 1.246 93 I CA -0.772 60.454 61.300 -0.124 0.000 1.010 93 I CB 2.087 39.764 38.000 -0.537 0.000 1.259 93 I HN 0.070 nan 8.210 nan 0.000 0.434 94 G N 2.817 111.764 108.800 0.244 0.000 2.631 94 G HA2 0.434 4.395 3.960 0.000 0.000 0.271 94 G HA3 0.434 4.395 3.960 0.000 0.000 0.271 94 G C 0.140 175.138 174.900 0.163 0.000 1.302 94 G CA -0.014 45.169 45.100 0.138 0.000 1.002 94 G HN 0.899 nan 8.290 nan 0.000 0.519 95 G N -1.068 107.796 108.800 0.106 0.000 2.569 95 G HA2 0.430 4.390 3.960 0.000 0.000 0.249 95 G HA3 0.430 4.390 3.960 0.000 0.000 0.249 95 G C -1.303 173.678 174.900 0.135 0.000 1.216 95 G CA -0.658 44.448 45.100 0.009 0.000 0.845 95 G HN 0.380 nan 8.290 nan 0.000 0.568 96 P HA 0.074 nan 4.420 nan 0.000 0.245 96 P C 0.329 177.600 177.300 -0.047 0.000 1.212 96 P CA 0.034 63.004 63.100 -0.217 0.000 0.774 96 P CB 0.379 31.728 31.700 -0.586 0.000 0.999 97 S N -0.652 115.060 115.700 0.019 0.000 3.549 97 S HA -0.118 4.352 4.470 0.000 0.000 0.366 97 S C 1.313 175.921 174.600 0.014 0.000 1.012 97 S CA 0.978 59.209 58.200 0.051 0.000 1.141 97 S CB -2.109 61.140 63.200 0.083 0.000 0.910 97 S HN 0.673 nan 8.310 nan 0.000 0.471 98 G N 0.006 108.801 108.800 -0.008 0.000 2.199 98 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 98 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 98 G C 0.687 175.539 174.900 -0.081 0.000 0.982 98 G CA 0.575 45.660 45.100 -0.026 0.000 0.632 98 G HN 0.500 nan 8.290 nan 0.000 0.529 99 K N -0.284 120.041 120.400 -0.124 0.000 2.418 99 K HA 0.363 4.683 4.320 0.000 0.000 0.195 99 K C 1.101 177.508 176.600 -0.321 0.000 1.035 99 K CA 0.476 56.615 56.287 -0.246 0.000 1.003 99 K CB 0.157 32.485 32.500 -0.287 0.000 0.793 99 K HN 0.526 nan 8.250 nan 0.000 0.494 100 L N 1.002 122.095 121.223 -0.216 0.000 2.370 100 L HA 0.261 4.601 4.340 0.000 0.000 0.266 100 L C -0.068 176.776 176.870 -0.043 0.000 1.002 100 L CA -0.937 53.824 54.840 -0.133 0.000 0.818 100 L CB 2.373 44.341 42.059 -0.151 0.000 1.325 100 L HN -0.040 nan 8.230 nan 0.000 0.418 101 E N 0.521 120.722 120.200 0.003 0.000 2.418 101 E HA 0.020 4.370 4.350 0.000 0.000 0.261 101 E C 0.603 177.165 176.600 -0.064 0.000 1.070 101 E CA -0.144 56.222 56.400 -0.057 0.000 0.931 101 E CB 0.727 30.345 29.700 -0.137 0.000 0.954 101 E HN 0.523 nan 8.360 nan 0.000 0.439 102 S N 1.566 117.230 115.700 -0.060 0.000 2.392 102 S HA -0.273 4.197 4.470 0.000 0.000 0.232 102 S C 1.797 176.352 174.600 -0.075 0.000 1.041 102 S CA 1.529 59.710 58.200 -0.031 0.000 1.026 102 S CB -0.185 62.974 63.200 -0.069 0.000 0.845 102 S HN 0.488 nan 8.310 nan 0.000 0.465 103 R N -0.330 120.024 120.500 -0.243 0.000 2.139 103 R HA -0.152 4.188 4.340 0.000 0.000 0.243 103 R C 1.047 177.204 176.300 -0.238 0.000 1.145 103 R CA 1.519 57.404 56.100 -0.358 0.000 0.976 103 R CB -0.159 29.707 30.300 -0.723 0.000 0.866 103 R HN 0.452 nan 8.270 nan 0.000 0.449 104 Y N -1.689 118.656 120.300 0.075 0.000 2.467 104 Y HA 0.167 4.717 4.550 0.000 0.000 0.250 104 Y C 0.179 176.171 175.900 0.154 0.000 1.155 104 Y CA -0.683 57.474 58.100 0.096 0.000 1.249 104 Y CB -0.603 37.887 38.460 0.051 0.000 1.146 104 Y HN 0.124 nan 8.280 nan 0.000 0.524 105 H N -0.112 119.043 119.070 0.142 0.000 3.001 105 H HA 0.012 4.568 4.556 0.000 0.000 0.334 105 H C 1.564 177.016 175.328 0.206 0.000 1.034 105 H CA 0.285 56.419 56.048 0.143 0.000 1.420 105 H CB 1.218 31.016 29.762 0.060 0.000 1.405 105 H HN 0.079 nan 8.280 nan 0.000 0.593 106 V N 4.354 124.515 119.914 0.411 0.000 2.392 106 V HA -0.308 3.812 4.120 0.000 0.000 0.249 106 V C 1.478 177.790 176.094 0.363 0.000 1.059 106 V CA 2.425 64.960 62.300 0.390 0.000 1.051 106 V CB -0.430 31.579 31.823 0.309 0.000 0.658 106 V HN 0.832 nan 8.190 nan 0.000 0.455 107 N N -0.270 118.749 118.700 0.532 0.000 2.188 107 N HA -0.103 4.637 4.740 0.000 0.000 0.184 107 N C 1.817 177.378 175.510 0.086 0.000 1.018 107 N CA 1.844 55.016 53.050 0.204 0.000 0.858 107 N CB -0.613 37.900 38.487 0.043 0.000 0.989 107 N HN 0.520 nan 8.380 nan 0.000 0.426 108 T N 2.088 116.686 114.554 0.072 0.000 2.708 108 T HA -0.011 4.339 4.350 0.000 0.000 0.266 108 T C 2.101 176.836 174.700 0.057 0.000 1.037 108 T CA 0.712 62.833 62.100 0.035 0.000 1.146 108 T CB -0.226 68.662 68.868 0.033 0.000 0.865 108 T HN 0.143 nan 8.240 nan 0.000 0.435 109 L N 0.652 121.916 121.223 0.068 0.000 2.046 109 L HA -0.109 4.231 4.340 0.000 0.000 0.208 109 L C 2.927 179.621 176.870 -0.293 0.000 1.077 109 L CA 1.289 56.102 54.840 -0.044 0.000 0.747 109 L CB -1.285 40.810 42.059 0.060 0.000 0.896 109 L HN 0.297 nan 8.230 nan 0.000 0.432 110 T N -1.176 113.254 114.554 -0.208 0.000 2.746 110 T HA -0.251 4.099 4.350 0.000 0.000 0.267 110 T C 1.720 176.294 174.700 -0.210 0.000 1.039 110 T CA 1.518 63.434 62.100 -0.307 0.000 1.142 110 T CB -0.354 68.528 68.868 0.023 0.000 0.866 110 T HN 0.309 nan 8.240 nan 0.000 0.444 111 Y N 1.287 121.480 120.300 -0.177 0.000 2.220 111 Y HA -0.036 4.515 4.550 0.001 0.000 0.291 111 Y C 2.837 178.647 175.900 -0.150 0.000 1.129 111 Y CA 1.359 59.376 58.100 -0.139 0.000 1.161 111 Y CB -0.512 37.886 38.460 -0.103 0.000 0.997 111 Y HN 0.153 nan 8.280 nan 0.000 0.522 112 S N -0.003 115.637 115.700 -0.101 0.000 2.355 112 S HA -0.175 4.295 4.470 0.000 0.000 0.222 112 S C 2.303 176.759 174.600 -0.240 0.000 1.031 112 S CA 1.254 59.358 58.200 -0.161 0.000 0.993 112 S CB -0.863 62.297 63.200 -0.065 0.000 0.859 112 S HN 0.615 nan 8.310 nan 0.000 0.453 113 A N 1.548 124.171 122.820 -0.329 0.000 1.892 113 A HA 0.064 4.384 4.320 0.000 0.000 0.218 113 A C 2.486 179.940 177.584 -0.217 0.000 1.188 113 A CA 2.130 53.969 52.037 -0.329 0.000 0.631 113 A CB -1.478 17.043 19.000 -0.798 0.000 0.822 113 A HN 0.824 nan 8.150 nan 0.000 0.447 114 A N -0.407 122.257 122.820 -0.260 0.000 1.930 114 A HA 0.195 4.515 4.320 0.000 0.000 0.217 114 A C 2.490 179.934 177.584 -0.232 0.000 1.175 114 A CA 1.998 53.912 52.037 -0.204 0.000 0.627 114 A CB -0.949 17.914 19.000 -0.227 0.000 0.815 114 A HN 1.070 nan 8.150 nan 0.000 0.443 115 A N 0.029 122.649 122.820 -0.333 0.000 1.877 115 A HA -0.153 4.167 4.320 0.000 0.000 0.216 115 A C 2.083 179.573 177.584 -0.156 0.000 1.186 115 A CA 1.725 53.597 52.037 -0.276 0.000 0.620 115 A CB -0.365 18.435 19.000 -0.335 0.000 0.822 115 A HN 0.384 nan 8.150 nan 0.000 0.443 116 K N -0.286 120.035 120.400 -0.131 0.000 2.148 116 K HA 0.026 4.346 4.320 0.000 0.000 0.204 116 K C 1.539 178.107 176.600 -0.053 0.000 1.050 116 K CA 0.872 57.113 56.287 -0.077 0.000 0.942 116 K CB -0.372 32.092 32.500 -0.059 0.000 0.724 116 K HN 0.526 nan 8.250 nan 0.000 0.446 117 L N 0.623 121.813 121.223 -0.054 0.000 2.592 117 L HA 0.083 4.424 4.340 0.000 0.000 0.227 117 L C 0.221 177.073 176.870 -0.030 0.000 1.127 117 L CA 0.005 54.832 54.840 -0.021 0.000 0.884 117 L CB -0.203 41.864 42.059 0.012 0.000 1.065 117 L HN 0.128 nan 8.230 nan 0.000 0.457 118 K N 0.972 121.339 120.400 -0.056 0.000 3.071 118 K HA -0.193 4.127 4.320 0.000 0.000 0.262 118 K C 0.527 177.098 176.600 -0.048 0.000 0.977 118 K CA 0.349 56.603 56.287 -0.056 0.000 0.721 118 K CB -1.532 30.947 32.500 -0.036 0.000 1.293 118 K HN 0.547 nan 8.250 nan 0.000 0.475 119 G N 0.141 108.905 108.800 -0.060 0.000 2.887 119 G HA2 0.434 4.394 3.960 0.000 0.000 0.277 119 G HA3 0.434 4.394 3.960 0.000 0.000 0.277 119 G C -0.826 174.021 174.900 -0.087 0.000 1.346 119 G CA -0.607 44.463 45.100 -0.049 0.000 1.058 119 G HN 0.176 nan 8.290 nan 0.000 0.535 120 E N -0.886 119.259 120.200 -0.092 0.000 2.250 120 E HA 0.507 4.857 4.350 0.000 0.000 0.269 120 E C -0.377 176.077 176.600 -0.244 0.000 1.018 120 E CA -0.398 55.901 56.400 -0.169 0.000 0.873 120 E CB 1.649 31.248 29.700 -0.169 0.000 1.134 120 E HN 0.500 nan 8.360 nan 0.000 0.403 121 S N 1.344 116.851 115.700 -0.323 0.000 2.542 121 S HA 0.461 4.932 4.470 0.000 0.000 0.293 121 S C -0.959 173.336 174.600 -0.509 0.000 1.089 121 S CA -0.941 57.083 58.200 -0.292 0.000 0.961 121 S CB 1.305 64.454 63.200 -0.085 0.000 1.062 121 S HN 0.456 nan 8.310 nan 0.000 0.483 122 H N 2.141 121.199 119.070 -0.019 0.000 2.860 122 H HA 0.413 4.969 4.556 0.000 0.000 0.312 122 H C -0.663 174.710 175.328 0.075 0.000 0.995 122 H CA -0.462 55.600 56.048 0.023 0.000 1.311 122 H CB 0.950 30.691 29.762 -0.035 0.000 1.478 122 H HN 0.508 nan 8.280 nan 0.000 0.508 123 L N 1.707 123.041 121.223 0.184 0.000 2.418 123 L HA 0.478 4.818 4.340 0.000 0.000 0.265 123 L C 0.870 177.856 176.870 0.192 0.000 1.143 123 L CA -0.892 54.036 54.840 0.146 0.000 0.809 123 L CB 0.792 42.896 42.059 0.075 0.000 1.124 123 L HN 0.503 nan 8.230 nan 0.000 0.456 124 A N 1.086 123.955 122.820 0.081 0.000 2.289 124 A HA 0.352 4.672 4.320 0.000 0.000 0.298 124 A C -0.336 177.209 177.584 -0.064 0.000 1.208 124 A CA -0.556 51.410 52.037 -0.119 0.000 0.845 124 A CB 0.160 18.802 19.000 -0.597 0.000 1.125 124 A HN 0.728 nan 8.150 nan 0.000 0.517 125 D N 2.298 122.853 120.400 0.259 0.000 2.738 125 D HA 0.322 4.963 4.640 0.000 0.000 0.246 125 D C -0.731 175.744 176.300 0.291 0.000 1.270 125 D CA 0.529 54.642 54.000 0.188 0.000 0.833 125 D CB -0.302 40.536 40.800 0.064 0.000 1.040 125 D HN 0.475 nan 8.370 nan 0.000 0.487 126 F N -1.420 118.714 119.950 0.306 0.000 2.588 126 F HA 0.732 5.259 4.527 0.000 0.000 0.314 126 F C -2.916 173.025 175.800 0.236 0.000 1.069 126 F CA -3.040 55.110 58.000 0.251 0.000 0.931 126 F CB 0.735 39.898 39.000 0.271 0.000 1.260 126 F HN -0.344 nan 8.300 nan 0.000 0.465 127 P HA 0.276 nan 4.420 nan 0.000 0.277 127 P C 0.136 177.674 177.300 0.397 0.000 1.240 127 P CA -0.264 63.015 63.100 0.297 0.000 0.798 127 P CB 1.445 33.285 31.700 0.233 0.000 0.979 128 A N 2.349 125.375 122.820 0.344 0.000 2.019 128 A HA -0.025 4.295 4.320 0.000 0.000 0.219 128 A C 0.772 178.509 177.584 0.254 0.000 1.164 128 A CA 1.342 53.568 52.037 0.315 0.000 0.644 128 A CB -0.734 18.434 19.000 0.281 0.000 0.805 128 A HN 0.528 nan 8.150 nan 0.000 0.449 129 L N -0.835 120.534 121.223 0.243 0.000 2.410 129 L HA 0.674 5.014 4.340 0.000 0.000 0.270 129 L C -1.317 175.643 176.870 0.151 0.000 0.983 129 L CA -0.317 54.637 54.840 0.190 0.000 0.822 129 L CB 1.848 44.038 42.059 0.218 0.000 1.285 129 L HN 0.151 nan 8.230 nan 0.000 0.409 130 L N 4.711 126.000 121.223 0.110 0.000 2.406 130 L HA 0.416 4.756 4.340 0.000 0.000 0.272 130 L C 0.167 177.070 176.870 0.055 0.000 0.980 130 L CA -0.640 54.248 54.840 0.080 0.000 0.831 130 L CB 2.001 44.097 42.059 0.063 0.000 1.253 130 L HN 0.615 nan 8.230 nan 0.000 0.406 131 D N 0.818 121.249 120.400 0.051 0.000 2.144 131 D HA -0.119 4.521 4.640 0.000 0.000 0.199 131 D C 0.681 176.994 176.300 0.021 0.000 0.984 131 D CA 1.438 55.459 54.000 0.036 0.000 0.834 131 D CB 0.181 41.001 40.800 0.033 0.000 0.955 131 D HN 0.333 nan 8.370 nan 0.000 0.465 132 N N 0.395 119.106 118.700 0.018 0.000 2.439 132 N HA 0.085 4.825 4.740 0.000 0.000 0.249 132 N C -2.080 173.429 175.510 -0.003 0.000 1.003 132 N CA -1.852 51.203 53.050 0.007 0.000 0.942 132 N CB 1.960 40.451 38.487 0.008 0.000 1.115 132 N HN -0.245 nan 8.380 nan 0.000 0.505 133 P HA -0.149 nan 4.420 nan 0.000 0.217 133 P C 1.482 178.764 177.300 -0.030 0.000 1.148 133 P CA 0.584 63.672 63.100 -0.020 0.000 0.828 133 P CB 0.409 32.098 31.700 -0.018 0.000 0.783 134 L N -1.344 119.866 121.223 -0.022 0.000 2.056 134 L HA -0.121 4.219 4.340 0.000 0.000 0.207 134 L C 2.036 178.888 176.870 -0.030 0.000 1.078 134 L CA 1.840 56.665 54.840 -0.025 0.000 0.749 134 L CB -1.056 40.993 42.059 -0.015 0.000 0.901 134 L HN -0.149 nan 8.230 nan 0.000 0.433 135 I N -0.706 119.852 120.570 -0.020 0.000 2.406 135 I HA -0.171 3.999 4.170 0.000 0.000 0.249 135 I C 2.555 178.649 176.117 -0.039 0.000 1.122 135 I CA 1.140 62.430 61.300 -0.017 0.000 1.431 135 I CB -0.551 37.453 38.000 0.005 0.000 1.087 135 I HN 0.300 nan 8.210 nan 0.000 0.424 136 R N 1.153 121.626 120.500 -0.046 0.000 2.096 136 R HA -0.189 4.151 4.340 0.000 0.000 0.235 136 R C 1.917 178.119 176.300 -0.163 0.000 1.127 136 R CA 2.144 58.190 56.100 -0.089 0.000 0.968 136 R CB -1.252 29.011 30.300 -0.062 0.000 0.861 136 R HN 0.304 nan 8.270 nan 0.000 0.440 137 N N -0.062 118.564 118.700 -0.124 0.000 2.142 137 N HA -0.045 4.696 4.740 0.000 0.000 0.186 137 N C 1.770 177.192 175.510 -0.146 0.000 1.023 137 N CA 1.818 54.781 53.050 -0.145 0.000 0.852 137 N CB -0.717 37.713 38.487 -0.095 0.000 0.998 137 N HN 0.415 nan 8.380 nan 0.000 0.424 138 G N 1.122 109.862 108.800 -0.099 0.000 2.440 138 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 138 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 138 G C 0.932 175.775 174.900 -0.096 0.000 1.154 138 G CA 0.400 45.455 45.100 -0.076 0.000 0.767 138 G HN 0.217 nan 8.290 nan 0.000 0.552 142 S N -0.646 115.051 115.700 -0.005 0.000 2.580 142 S HA 0.155 4.625 4.470 0.000 0.000 0.274 142 S C 1.008 175.655 174.600 0.077 0.000 1.329 142 S CA 0.075 58.306 58.200 0.052 0.000 1.036 142 S CB 1.606 64.862 63.200 0.094 0.000 0.919 142 S HN 0.407 nan 8.310 nan 0.000 0.515 143 Q N 0.642 120.486 119.800 0.074 0.000 2.124 143 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 143 Q C 1.854 177.903 176.000 0.082 0.000 0.977 143 Q CA 2.025 57.862 55.803 0.056 0.000 0.850 143 Q CB -0.378 28.387 28.738 0.046 0.000 0.901 143 Q HN 1.018 nan 8.270 nan 0.000 0.429 144 H N -0.318 118.785 119.070 0.055 0.000 2.319 144 H HA -0.198 4.358 4.556 0.000 0.000 0.299 144 H C 1.546 176.921 175.328 0.078 0.000 1.092 144 H CA 2.179 58.279 56.048 0.085 0.000 1.302 144 H CB -0.688 29.161 29.762 0.145 0.000 1.373 144 H HN 0.409 nan 8.280 nan 0.000 0.497 145 F N 1.231 121.012 119.950 -0.281 0.000 2.171 145 F HA -0.101 4.426 4.527 0.001 0.000 0.300 145 F C 2.228 177.772 175.800 -0.426 0.000 1.090 145 F CA 1.643 59.342 58.000 -0.503 0.000 1.293 145 F CB -0.148 38.514 39.000 -0.564 0.000 1.013 145 F HN 0.089 nan 8.300 nan 0.000 0.486 146 K N -0.612 119.701 120.400 -0.145 0.000 2.097 146 K HA -0.116 4.205 4.320 0.000 0.000 0.205 146 K C 1.970 178.370 176.600 -0.333 0.000 1.050 146 K CA 1.786 57.956 56.287 -0.194 0.000 0.938 146 K CB -0.406 32.055 32.500 -0.065 0.000 0.718 146 K HN 0.230 nan 8.250 nan 0.000 0.442 147 T N 1.676 116.063 114.554 -0.279 0.000 2.737 147 T HA -0.087 4.264 4.350 0.000 0.000 0.265 147 T C 1.760 176.240 174.700 -0.368 0.000 1.038 147 T CA 0.940 62.867 62.100 -0.288 0.000 1.144 147 T CB -0.059 68.728 68.868 -0.136 0.000 0.866 147 T HN 0.036 nan 8.240 nan 0.000 0.434 148 I N 1.370 121.680 120.570 -0.434 0.000 2.226 148 I HA -0.110 4.061 4.170 0.000 0.000 0.245 148 I C 2.699 178.209 176.117 -1.012 0.000 1.100 148 I CA 1.168 62.164 61.300 -0.507 0.000 1.374 148 I CB -1.557 36.109 38.000 -0.557 0.000 1.057 148 I HN 0.225 nan 8.210 nan 0.000 0.413 149 S N 0.499 115.412 115.700 -1.312 0.000 2.399 149 S HA -0.093 4.378 4.470 0.000 0.000 0.231 149 S C 2.184 176.485 174.600 -0.498 0.000 1.022 149 S CA 1.263 58.736 58.200 -1.212 0.000 0.983 149 S CB -0.130 62.477 63.200 -0.988 0.000 0.803 149 S HN 0.487 nan 8.310 nan 0.000 0.480 150 A N -0.128 122.426 122.820 -0.443 0.000 1.969 150 A HA -0.004 4.317 4.320 0.000 0.000 0.218 150 A C 1.830 179.254 177.584 -0.267 0.000 1.169 150 A CA 1.339 53.184 52.037 -0.321 0.000 0.635 150 A CB -0.890 17.878 19.000 -0.387 0.000 0.810 150 A HN 0.650 nan 8.150 nan 0.000 0.445 151 Y N -1.381 118.817 120.300 -0.170 0.000 2.181 151 Y HA -0.229 4.322 4.550 0.000 0.000 0.288 151 Y C 2.256 178.233 175.900 0.128 0.000 1.146 151 Y CA 1.047 59.130 58.100 -0.028 0.000 1.164 151 Y CB -0.559 37.895 38.460 -0.011 0.000 0.982 151 Y HN 0.469 nan 8.280 nan 0.000 0.515 152 W N 0.560 121.902 121.300 0.069 0.000 2.342 152 W HA -0.179 4.481 4.660 0.000 0.000 0.297 152 W C 1.719 178.235 176.519 -0.005 0.000 1.213 152 W CA 1.038 58.390 57.345 0.012 0.000 1.251 152 W CB -1.216 28.222 29.460 -0.036 0.000 1.136 152 W HN 0.143 nan 8.180 nan 0.000 0.526 153 D N -0.892 119.622 120.400 0.191 0.000 2.309 153 D HA -0.122 4.518 4.640 0.000 0.000 0.212 153 D C 0.595 176.936 176.300 0.068 0.000 0.968 153 D CA 1.101 55.156 54.000 0.093 0.000 0.882 153 D CB -0.421 40.395 40.800 0.026 0.000 0.918 153 D HN 0.316 nan 8.370 nan 0.000 0.503 154 N N -0.547 118.207 118.700 0.091 0.000 2.291 154 N HA 0.134 4.874 4.740 0.000 0.000 0.244 154 N C -0.378 175.190 175.510 0.098 0.000 1.216 154 N CA -0.300 52.795 53.050 0.074 0.000 0.879 154 N CB 1.016 39.539 38.487 0.060 0.000 1.167 154 N HN -0.033 nan 8.380 nan 0.000 0.515 155 L N 0.782 122.070 121.223 0.107 0.000 2.453 155 L HA 0.063 4.403 4.340 0.000 0.000 0.272 155 L C 0.753 177.646 176.870 0.039 0.000 1.182 155 L CA 0.888 55.781 54.840 0.089 0.000 0.858 155 L CB 0.665 42.764 42.059 0.067 0.000 1.120 155 L HN 0.193 nan 8.230 nan 0.000 0.474 156 D N 4.085 124.505 120.400 0.033 0.000 2.369 156 D HA 0.224 4.864 4.640 0.000 0.000 0.231 156 D C 0.121 176.430 176.300 0.015 0.000 0.967 156 D CA 1.037 55.047 54.000 0.016 0.000 0.905 156 D CB 0.603 41.425 40.800 0.036 0.000 1.044 156 D HN 0.326 nan 8.370 nan 0.000 0.487 157 I N 0.658 121.233 120.570 0.009 0.000 2.582 157 I HA 0.461 4.632 4.170 0.000 0.000 0.292 157 I C -0.943 175.111 176.117 -0.104 0.000 1.066 157 I CA -0.856 60.447 61.300 0.005 0.000 1.053 157 I CB 2.420 40.439 38.000 0.031 0.000 1.241 157 I HN -0.154 nan 8.210 nan 0.000 0.421 158 A N 6.439 129.195 122.820 -0.107 0.000 2.365 158 A HA 0.902 5.222 4.320 0.000 0.000 0.318 158 A C -1.377 176.091 177.584 -0.194 0.000 1.091 158 A CA -0.448 51.475 52.037 -0.190 0.000 0.763 158 A CB 1.326 20.241 19.000 -0.142 0.000 1.248 158 A HN 0.530 nan 8.150 nan 0.000 0.442 159 L N 2.185 123.245 121.223 -0.272 0.000 2.319 159 L HA 0.630 4.970 4.340 0.000 0.000 0.281 159 L C -0.199 176.624 176.870 -0.078 0.000 1.005 159 L CA -0.423 54.327 54.840 -0.151 0.000 0.828 159 L CB 1.678 43.652 42.059 -0.140 0.000 1.227 159 L HN 0.669 nan 8.230 nan 0.000 0.415 160 V N -0.177 119.712 119.914 -0.042 0.000 2.876 160 V HA 1.039 5.159 4.120 0.000 0.000 0.312 160 V C 0.166 176.266 176.094 0.009 0.000 1.085 160 V CA -0.495 61.783 62.300 -0.036 0.000 0.945 160 V CB 1.448 33.229 31.823 -0.071 0.000 1.017 160 V HN 0.668 nan 8.190 nan 0.000 0.428 161 G N 2.134 110.951 108.800 0.027 0.000 2.522 161 G HA2 0.738 4.698 3.960 0.000 0.000 0.304 161 G HA3 0.738 4.698 3.960 0.000 0.000 0.304 161 G C -0.836 174.104 174.900 0.068 0.000 1.210 161 G CA -0.898 44.240 45.100 0.064 0.000 0.960 161 G HN 0.866 nan 8.290 nan 0.000 0.497 162 I N 0.615 121.246 120.570 0.103 0.000 2.447 162 I HA 0.372 4.543 4.170 0.000 0.000 0.287 162 I C 0.776 176.999 176.117 0.176 0.000 1.023 162 I CA -0.729 60.653 61.300 0.137 0.000 1.083 162 I CB 1.950 40.033 38.000 0.138 0.000 1.245 162 I HN 0.587 nan 8.210 nan 0.000 0.434 163 G N 3.190 112.132 108.800 0.237 0.000 2.507 163 G HA2 0.534 4.494 3.960 0.000 0.000 0.271 163 G HA3 0.534 4.494 3.960 0.000 0.000 0.271 163 G C -0.735 174.381 174.900 0.359 0.000 1.189 163 G CA -0.180 45.180 45.100 0.434 0.000 0.859 163 G HN 0.505 nan 8.290 nan 0.000 0.542 164 S N 0.797 116.632 115.700 0.225 0.000 2.542 164 S HA 0.626 5.096 4.470 0.000 0.000 0.276 164 S C -2.732 171.347 174.600 -0.868 0.000 1.148 164 S CA -0.783 57.126 58.200 -0.485 0.000 0.886 164 S CB 1.702 64.796 63.200 -0.176 0.000 1.109 164 S HN 0.335 nan 8.310 nan 0.000 0.458 173 W N 2.364 123.734 121.300 0.117 0.000 2.332 173 W HA -0.138 4.522 4.660 0.001 0.000 0.321 173 W C 1.950 178.551 176.519 0.137 0.000 1.219 173 W CA 1.690 59.168 57.345 0.221 0.000 1.277 173 W CB -0.568 29.064 29.460 0.287 0.000 1.161 173 W HN 0.248 nan 8.180 nan 0.000 0.476 174 H N -0.283 118.946 119.070 0.266 0.000 2.319 174 H HA -0.203 4.353 4.556 0.000 0.000 0.297 174 H C 2.268 177.569 175.328 -0.045 0.000 1.097 174 H CA 2.138 58.253 56.048 0.113 0.000 1.285 174 H CB -0.381 29.433 29.762 0.087 0.000 1.368 174 H HN 0.174 nan 8.280 nan 0.000 0.495 175 A N 0.805 123.598 122.820 -0.046 0.000 1.851 175 A HA -0.186 4.135 4.320 0.000 0.000 0.216 175 A C 2.353 179.718 177.584 -0.364 0.000 1.195 175 A CA 1.616 53.494 52.037 -0.264 0.000 0.622 175 A CB -1.249 17.476 19.000 -0.460 0.000 0.831 175 A HN 0.334 nan 8.150 nan 0.000 0.444 176 F N -1.767 117.953 119.950 -0.383 0.000 2.146 176 F HA -0.031 4.496 4.527 0.000 0.000 0.298 176 F C 0.993 176.438 175.800 -0.592 0.000 1.096 176 F CA 0.783 58.399 58.000 -0.640 0.000 1.275 176 F CB -0.272 38.070 39.000 -1.097 0.000 1.008 176 F HN 0.266 nan 8.300 nan 0.000 0.480 189 Q N 0.043 119.856 119.800 0.022 0.000 2.475 189 Q HA -0.147 4.194 4.340 0.000 0.000 0.280 189 Q C -0.337 175.683 176.000 0.032 0.000 1.234 189 Q CA 1.016 56.834 55.803 0.026 0.000 0.873 189 Q CB -1.961 26.799 28.738 0.037 0.000 1.256 189 Q HN 0.146 nan 8.270 nan 0.000 0.475 190 V N 0.292 120.229 119.914 0.038 0.000 2.585 190 V HA 0.179 4.299 4.120 0.000 0.000 0.296 190 V C 1.482 177.593 176.094 0.027 0.000 1.035 190 V CA 1.143 63.484 62.300 0.068 0.000 1.084 190 V CB 1.366 33.264 31.823 0.125 0.000 0.953 190 V HN 0.528 nan 8.190 nan 0.000 0.483 191 A N 3.997 126.824 122.820 0.012 0.000 1.956 191 A HA 0.639 4.959 4.320 0.000 0.000 0.212 191 A C 1.038 178.554 177.584 -0.114 0.000 1.188 191 A CA 0.933 52.950 52.037 -0.033 0.000 0.675 191 A CB 0.054 19.088 19.000 0.056 0.000 0.845 191 A HN 1.115 nan 8.150 nan 0.000 0.455 192 G N -1.045 107.623 108.800 -0.220 0.000 2.550 192 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 192 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 192 G C -2.270 172.291 174.900 -0.564 0.000 1.402 192 G CA 0.036 44.980 45.100 -0.261 0.000 0.784 192 G HN 0.481 nan 8.290 nan 0.000 0.482 193 D N -1.839 118.406 120.400 -0.259 0.000 2.661 193 D HA 0.662 5.302 4.640 0.000 0.000 0.228 193 D C -1.006 175.183 176.300 -0.186 0.000 1.183 193 D CA -0.709 52.971 54.000 -0.534 0.000 0.844 193 D CB 2.169 42.546 40.800 -0.705 0.000 1.555 193 D HN 0.463 nan 8.370 nan 0.000 0.453 194 I N 1.135 121.613 120.570 -0.153 0.000 2.466 194 I HA 0.223 4.393 4.170 0.000 0.000 0.289 194 I C -0.073 175.854 176.117 -0.317 0.000 1.026 194 I CA -1.124 60.111 61.300 -0.108 0.000 1.078 194 I CB 1.927 39.941 38.000 0.024 0.000 1.249 194 I HN 0.793 nan 8.210 nan 0.000 0.429 195 C N 4.196 123.258 119.300 -0.397 0.000 3.989 195 C HA -0.208 4.252 4.460 0.000 0.000 0.297 195 C C 1.425 176.083 174.990 -0.553 0.000 1.435 195 C CA 0.837 59.524 59.018 -0.551 0.000 2.040 195 C CB -3.216 24.229 27.740 -0.492 0.000 1.308 195 C HN 1.083 nan 8.230 nan 0.000 0.704 196 S N -1.355 113.987 115.700 -0.595 0.000 3.586 196 S HA -0.187 4.283 4.470 0.000 0.000 0.309 196 S C 0.146 174.203 174.600 -0.905 0.000 1.195 196 S CA 1.477 59.248 58.200 -0.715 0.000 0.895 196 S CB -0.537 62.443 63.200 -0.366 0.000 0.983 196 S HN 0.857 nan 8.310 nan 0.000 0.563 197 R N -0.041 119.970 120.500 -0.814 0.000 2.494 197 R HA 0.639 4.979 4.340 0.000 0.000 0.305 197 R C -0.794 175.113 176.300 -0.655 0.000 0.959 197 R CA -0.358 55.389 56.100 -0.588 0.000 0.864 197 R CB 0.812 30.912 30.300 -0.333 0.000 1.159 197 R HN 0.163 nan 8.270 nan 0.000 0.446 198 F N 2.989 122.813 119.950 -0.211 0.000 2.458 198 F HA 0.569 5.096 4.527 0.000 0.000 0.330 198 F C 0.123 175.841 175.800 -0.138 0.000 1.082 198 F CA -0.775 57.047 58.000 -0.296 0.000 0.995 198 F CB 1.200 40.062 39.000 -0.230 0.000 1.170 198 F HN 0.434 nan 8.300 nan 0.000 0.478 199 F N -0.942 119.123 119.950 0.191 0.000 2.662 199 F HA 0.658 5.186 4.527 0.001 0.000 0.312 199 F C -1.144 174.740 175.800 0.139 0.000 1.113 199 F CA -1.498 56.587 58.000 0.142 0.000 0.951 199 F CB 0.872 39.963 39.000 0.151 0.000 1.344 199 F HN 0.426 nan 8.300 nan 0.000 0.462 200 D N 0.423 121.041 120.400 0.362 0.000 2.478 200 D HA 0.243 4.883 4.640 0.000 0.000 0.263 200 D C 0.733 177.127 176.300 0.156 0.000 1.153 200 D CA -0.654 53.462 54.000 0.192 0.000 1.038 200 D CB 1.124 42.003 40.800 0.132 0.000 1.120 200 D HN 0.747 nan 8.370 nan 0.000 0.564 201 I N -0.483 120.042 120.570 -0.074 0.000 2.756 201 I HA -0.204 3.966 4.170 0.000 0.000 0.262 201 I C 0.884 176.851 176.117 -0.251 0.000 1.225 201 I CA 0.796 61.981 61.300 -0.192 0.000 1.472 201 I CB -0.073 37.745 38.000 -0.302 0.000 1.094 201 I HN 0.347 nan 8.210 nan 0.000 0.454 202 H N -0.029 119.088 119.070 0.079 0.000 2.539 202 H HA 0.272 4.829 4.556 0.000 0.000 0.269 202 H C 1.663 177.008 175.328 0.028 0.000 0.980 202 H CA 0.771 56.847 56.048 0.047 0.000 1.152 202 H CB 0.426 30.216 29.762 0.047 0.000 1.407 202 H HN 0.432 nan 8.280 nan 0.000 0.564 203 G N 0.577 109.455 108.800 0.130 0.000 2.157 203 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 203 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 203 G C 0.601 175.610 174.900 0.181 0.000 0.979 203 G CA 0.265 45.397 45.100 0.055 0.000 0.650 203 G HN 0.730 nan 8.290 nan 0.000 0.529 207 E N 1.688 121.911 120.200 0.038 0.000 2.398 207 E HA 0.497 4.847 4.350 0.000 0.000 0.263 207 E C -0.312 176.271 176.600 -0.027 0.000 1.046 207 E CA 0.321 56.730 56.400 0.016 0.000 0.908 207 E CB 1.414 31.120 29.700 0.010 0.000 0.963 207 E HN 0.766 nan 8.360 nan 0.000 0.431 208 T N 2.776 117.300 114.554 -0.051 0.000 2.883 208 T HA 0.249 4.600 4.350 0.000 0.000 0.296 208 T C -0.236 174.397 174.700 -0.112 0.000 1.117 208 T CA -0.869 61.146 62.100 -0.143 0.000 1.006 208 T CB 0.958 69.639 68.868 -0.311 0.000 1.191 208 T HN 0.426 nan 8.240 nan 0.000 0.508 212 E N 1.551 121.749 120.200 -0.003 0.000 2.463 212 E HA 0.185 4.535 4.350 0.000 0.000 0.191 212 E C 0.501 177.098 176.600 -0.006 0.000 1.083 212 E CA 0.415 56.809 56.400 -0.009 0.000 0.872 212 E CB 0.111 29.803 29.700 -0.014 0.000 0.966 212 E HN 0.289 nan 8.360 nan 0.000 0.491 213 K N -0.009 120.397 120.400 0.010 0.000 2.402 213 K HA 0.160 4.480 4.320 0.000 0.000 0.204 213 K C 0.394 177.023 176.600 0.047 0.000 1.056 213 K CA 0.144 56.447 56.287 0.027 0.000 1.069 213 K CB 1.146 33.670 32.500 0.040 0.000 0.888 213 K HN -0.089 nan 8.250 nan 0.000 0.546 214 T N 1.746 116.324 114.554 0.039 0.000 2.867 214 T HA 0.510 4.860 4.350 0.000 0.000 0.282 214 T C -0.068 174.680 174.700 0.080 0.000 1.000 214 T CA -0.412 61.723 62.100 0.060 0.000 1.042 214 T CB 1.419 70.300 68.868 0.022 0.000 0.973 214 T HN -0.050 nan 8.240 nan 0.000 0.465 215 L N 3.817 125.139 121.223 0.165 0.000 2.384 215 L HA 0.563 4.903 4.340 0.000 0.000 0.261 215 L C -0.000 177.144 176.870 0.457 0.000 1.024 215 L CA -0.489 54.542 54.840 0.318 0.000 0.899 215 L CB 0.485 42.758 42.059 0.357 0.000 1.243 215 L HN 0.826 nan 8.230 nan 0.000 0.449 216 S N 1.910 117.799 115.700 0.316 0.000 2.611 216 S HA 0.480 4.950 4.470 0.000 0.000 0.268 216 S C -0.683 173.604 174.600 -0.523 0.000 1.156 216 S CA -0.897 57.230 58.200 -0.121 0.000 0.817 216 S CB 1.599 64.646 63.200 -0.256 0.000 1.122 216 S HN 0.375 nan 8.310 nan 0.000 0.466 217 I N 1.772 121.620 120.570 -1.203 0.000 2.815 217 I HA 0.122 4.292 4.170 0.000 0.000 0.291 217 I C 0.619 176.515 176.117 -0.367 0.000 1.209 217 I CA 0.225 60.974 61.300 -0.917 0.000 1.431 217 I CB 0.378 37.783 38.000 -0.991 0.000 1.351 217 I HN 0.656 nan 8.210 nan 0.000 0.585 221 K N 1.193 121.594 120.400 0.002 0.000 2.116 221 K HA 0.150 4.471 4.320 0.000 0.000 0.203 221 K C 1.955 178.544 176.600 -0.019 0.000 1.052 221 K CA 0.506 56.796 56.287 0.006 0.000 0.952 221 K CB -0.232 32.287 32.500 0.031 0.000 0.729 221 K HN 0.149 nan 8.250 nan 0.000 0.446 222 L N 2.121 123.313 121.223 -0.050 0.000 2.046 222 L HA -0.126 4.214 4.340 0.000 0.000 0.208 222 L C 1.838 178.697 176.870 -0.018 0.000 1.077 222 L CA 1.840 56.645 54.840 -0.058 0.000 0.747 222 L CB -0.350 41.658 42.059 -0.085 0.000 0.896 222 L HN 0.009 nan 8.230 nan 0.000 0.432 223 K N -0.915 119.495 120.400 0.016 0.000 2.360 223 K HA -0.171 4.149 4.320 0.000 0.000 0.201 223 K C 1.922 178.510 176.600 -0.019 0.000 1.046 223 K CA 1.266 57.560 56.287 0.010 0.000 0.940 223 K CB -0.083 32.437 32.500 0.033 0.000 0.748 223 K HN 0.558 nan 8.250 nan 0.000 0.465 224 Q N -0.008 119.782 119.800 -0.016 0.000 2.389 224 Q HA 0.090 4.430 4.340 0.000 0.000 0.204 224 Q C 0.348 176.324 176.000 -0.039 0.000 0.944 224 Q CA -0.062 55.726 55.803 -0.025 0.000 0.908 224 Q CB 0.314 29.047 28.738 -0.009 0.000 1.002 224 Q HN 0.207 nan 8.270 nan 0.000 0.493 225 A N 1.101 123.897 122.820 -0.040 0.000 2.425 225 A HA 0.032 4.352 4.320 0.000 0.000 0.242 225 A C 0.996 178.519 177.584 -0.103 0.000 1.077 225 A CA -0.138 51.869 52.037 -0.049 0.000 0.781 225 A CB 0.407 19.385 19.000 -0.036 0.000 1.020 225 A HN 0.289 nan 8.150 nan 0.000 0.494 226 R N -0.017 120.394 120.500 -0.148 0.000 2.083 226 R HA -0.128 4.212 4.340 0.000 0.000 0.237 226 R C -0.675 175.300 176.300 -0.542 0.000 1.137 226 R CA 1.591 57.483 56.100 -0.348 0.000 0.951 226 R CB -0.179 29.907 30.300 -0.356 0.000 0.851 226 R HN 0.720 nan 8.270 nan 0.000 0.434 227 Y N -1.464 118.815 120.300 -0.036 0.000 2.442 227 Y HA 0.340 4.890 4.550 0.000 0.000 0.344 227 Y C -0.691 175.173 175.900 -0.060 0.000 0.976 227 Y CA -0.994 57.080 58.100 -0.044 0.000 1.040 227 Y CB 2.276 40.712 38.460 -0.041 0.000 1.228 227 Y HN -0.165 nan 8.280 nan 0.000 0.451 228 S N 4.432 120.192 115.700 0.100 0.000 2.640 228 S HA 0.632 5.103 4.470 0.000 0.000 0.320 228 S C -1.100 173.511 174.600 0.019 0.000 1.097 228 S CA -0.511 57.702 58.200 0.022 0.000 1.092 228 S CB -0.148 63.047 63.200 -0.008 0.000 0.988 228 S HN 0.567 nan 8.310 nan 0.000 0.470 229 I N 4.775 125.340 120.570 -0.008 0.000 2.306 229 I HA 0.368 4.538 4.170 0.000 0.000 0.288 229 I C 1.042 177.147 176.117 -0.021 0.000 1.036 229 I CA -0.740 60.550 61.300 -0.017 0.000 1.221 229 I CB 1.126 39.105 38.000 -0.034 0.000 1.385 229 I HN 0.710 nan 8.210 nan 0.000 0.472 230 G N 7.099 115.889 108.800 -0.018 0.000 2.370 230 G HA2 0.531 4.491 3.960 0.000 0.000 0.272 230 G HA3 0.531 4.491 3.960 0.000 0.000 0.272 230 G C -0.734 174.166 174.900 0.001 0.000 1.208 230 G CA -0.338 44.757 45.100 -0.009 0.000 0.856 230 G HN 0.662 nan 8.290 nan 0.000 0.500 231 I N 2.058 122.639 120.570 0.019 0.000 2.410 231 I HA 0.779 4.950 4.170 0.000 0.000 0.286 231 I C -0.184 175.956 176.117 0.038 0.000 1.009 231 I CA -0.444 60.873 61.300 0.029 0.000 1.111 231 I CB 1.387 39.410 38.000 0.040 0.000 1.262 231 I HN 0.755 nan 8.210 nan 0.000 0.443 235 E N 0.824 121.049 120.200 0.041 0.000 2.267 235 E HA -0.170 4.180 4.350 0.000 0.000 0.197 235 E C 1.029 177.665 176.600 0.059 0.000 0.998 235 E CA 1.598 58.020 56.400 0.036 0.000 0.830 235 E CB -0.021 29.675 29.700 -0.006 0.000 0.751 235 E HN 0.690 nan 8.360 nan 0.000 0.491 236 E N 0.490 120.715 120.200 0.041 0.000 2.152 236 E HA -0.118 4.233 4.350 0.000 0.000 0.192 236 E C 1.620 178.239 176.600 0.032 0.000 0.983 236 E CA 0.677 57.091 56.400 0.024 0.000 0.818 236 E CB -0.105 29.596 29.700 0.002 0.000 0.758 236 E HN 0.185 nan 8.360 nan 0.000 0.467 237 K N 0.454 120.887 120.400 0.055 0.000 2.404 237 K HA 0.016 4.336 4.320 0.000 0.000 0.194 237 K C 1.717 178.357 176.600 0.066 0.000 1.023 237 K CA -0.187 56.126 56.287 0.042 0.000 1.094 237 K CB -0.138 32.392 32.500 0.049 0.000 0.841 237 K HN 0.144 nan 8.250 nan 0.000 0.523 238 Y N 3.225 123.519 120.300 -0.010 0.000 2.002 238 Y HA -0.414 4.137 4.550 0.000 0.000 0.268 238 Y C 2.541 178.443 175.900 0.002 0.000 1.177 238 Y CA 2.644 60.742 58.100 -0.003 0.000 1.111 238 Y CB -0.705 37.755 38.460 0.000 0.000 0.952 238 Y HN 0.190 nan 8.280 nan 0.000 0.491 239 S N -0.515 115.085 115.700 -0.166 0.000 2.374 239 S HA -0.189 4.281 4.470 0.000 0.000 0.227 239 S C 2.313 176.828 174.600 -0.141 0.000 1.037 239 S CA 1.451 59.501 58.200 -0.250 0.000 1.024 239 S CB -1.663 61.494 63.200 -0.073 0.000 0.861 239 S HN 0.655 nan 8.310 nan 0.000 0.456 240 G N 1.259 110.033 108.800 -0.043 0.000 2.421 240 G HA2 0.075 4.035 3.960 0.000 0.000 0.217 240 G HA3 0.075 4.035 3.960 0.000 0.000 0.217 240 G C 1.429 176.420 174.900 0.151 0.000 1.143 240 G CA 0.749 45.922 45.100 0.122 0.000 0.784 240 G HN 0.576 nan 8.290 nan 0.000 0.541 241 I N 1.330 121.890 120.570 -0.017 0.000 2.233 241 I HA -0.086 4.084 4.170 0.000 0.000 0.243 241 I C 2.714 178.709 176.117 -0.204 0.000 1.093 241 I CA 0.906 62.160 61.300 -0.077 0.000 1.380 241 I CB -0.242 37.710 38.000 -0.080 0.000 1.067 241 I HN 0.247 nan 8.210 nan 0.000 0.413 242 I N -0.437 119.950 120.570 -0.305 0.000 2.226 242 I HA -0.087 4.084 4.170 0.000 0.000 0.245 242 I C 2.585 178.569 176.117 -0.221 0.000 1.100 242 I CA 1.673 62.771 61.300 -0.336 0.000 1.374 242 I CB -1.481 36.281 38.000 -0.398 0.000 1.057 242 I HN 0.135 nan 8.210 nan 0.000 0.413 243 G N 1.036 109.766 108.800 -0.117 0.000 2.440 243 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 243 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 243 G C 1.839 176.555 174.900 -0.307 0.000 1.154 243 G CA 1.063 46.145 45.100 -0.030 0.000 0.767 243 G HN 0.578 nan 8.290 nan 0.000 0.552 244 A N 0.324 122.930 122.820 -0.357 0.000 1.930 244 A HA 0.187 4.507 4.320 0.000 0.000 0.217 244 A C 2.438 179.788 177.584 -0.389 0.000 1.175 244 A CA 1.068 52.806 52.037 -0.497 0.000 0.627 244 A CB -0.331 18.547 19.000 -0.204 0.000 0.815 244 A HN 0.353 nan 8.150 nan 0.000 0.443 245 L N -0.932 120.086 121.223 -0.342 0.000 1.989 245 L HA -0.226 4.115 4.340 0.000 0.000 0.211 245 L C 2.895 179.615 176.870 -0.251 0.000 1.071 245 L CA 1.775 56.396 54.840 -0.364 0.000 0.749 245 L CB -0.485 41.158 42.059 -0.693 0.000 0.890 245 L HN 0.348 nan 8.230 nan 0.000 0.431 246 R N -0.391 119.990 120.500 -0.199 0.000 2.120 246 R HA -0.099 4.241 4.340 0.000 0.000 0.234 246 R C 2.121 178.279 176.300 -0.236 0.000 1.123 246 R CA 1.187 57.224 56.100 -0.105 0.000 0.975 246 R CB -0.554 29.734 30.300 -0.020 0.000 0.866 246 R HN 0.427 nan 8.270 nan 0.000 0.446 247 G N 0.259 108.779 108.800 -0.468 0.000 2.920 247 G HA2 -0.097 3.864 3.960 0.000 0.000 0.208 247 G HA3 -0.097 3.864 3.960 0.000 0.000 0.208 247 G C 0.073 174.362 174.900 -1.019 0.000 1.159 247 G CA -0.212 44.388 45.100 -0.834 0.000 0.784 247 G HN 0.210 nan 8.290 nan 0.000 0.535 248 K N -1.190 118.822 120.400 -0.646 0.000 3.069 248 K HA -0.247 4.073 4.320 0.000 0.000 0.267 248 K C 0.538 176.874 176.600 -0.440 0.000 1.082 248 K CA 0.567 56.595 56.287 -0.431 0.000 0.782 248 K CB -1.559 30.772 32.500 -0.282 0.000 1.230 248 K HN 0.478 nan 8.250 nan 0.000 0.488 249 Y N -0.149 120.021 120.300 -0.216 0.000 2.509 249 Y HA 0.067 4.618 4.550 0.001 0.000 0.293 249 Y C 1.425 177.236 175.900 -0.148 0.000 1.133 249 Y CA 0.655 58.637 58.100 -0.196 0.000 1.283 249 Y CB -0.050 38.244 38.460 -0.278 0.000 1.001 249 Y HN 0.332 nan 8.280 nan 0.000 0.555 250 I N -2.171 118.361 120.570 -0.063 0.000 2.785 250 I HA 0.475 4.645 4.170 0.000 0.000 0.302 250 I C 0.112 176.192 176.117 -0.062 0.000 1.069 250 I CA -0.987 60.285 61.300 -0.048 0.000 1.045 250 I CB 2.365 40.335 38.000 -0.050 0.000 1.236 250 I HN -0.087 nan 8.210 nan 0.000 0.429 251 N N 2.416 121.107 118.700 -0.014 0.000 2.143 251 N HA 0.251 4.991 4.740 0.000 0.000 0.222 251 N C -0.807 174.730 175.510 0.044 0.000 1.264 251 N CA -0.188 52.867 53.050 0.009 0.000 0.897 251 N CB 0.173 38.673 38.487 0.021 0.000 1.092 251 N HN 0.666 nan 8.380 nan 0.000 0.516 252 C N 0.496 119.812 119.300 0.026 0.000 2.712 252 C HA 0.733 5.193 4.460 0.000 0.000 0.308 252 C C -0.998 173.978 174.990 -0.023 0.000 1.201 252 C CA -1.006 58.016 59.018 0.005 0.000 1.554 252 C CB 1.219 28.955 27.740 -0.007 0.000 2.117 252 C HN 0.385 nan 8.230 nan 0.000 0.480 253 L N 2.544 123.750 121.223 -0.028 0.000 2.410 253 L HA 0.845 5.186 4.340 0.000 0.000 0.270 253 L C -1.118 175.743 176.870 -0.016 0.000 0.983 253 L CA -0.144 54.675 54.840 -0.034 0.000 0.822 253 L CB 1.839 43.861 42.059 -0.063 0.000 1.285 253 L HN 0.521 nan 8.230 nan 0.000 0.409 254 V N 4.532 124.444 119.914 -0.004 0.000 2.378 254 V HA 0.808 4.928 4.120 0.000 0.000 0.288 254 V C 0.001 176.107 176.094 0.020 0.000 1.016 254 V CA -0.104 62.205 62.300 0.014 0.000 0.840 254 V CB 1.319 33.158 31.823 0.027 0.000 0.994 254 V HN 0.950 nan 8.190 nan 0.000 0.431 255 T N 3.310 117.879 114.554 0.024 0.000 2.645 255 T HA 0.468 4.818 4.350 0.000 0.000 0.300 255 T C -1.453 173.268 174.700 0.036 0.000 1.210 255 T CA -0.592 61.526 62.100 0.029 0.000 1.034 255 T CB 1.765 70.646 68.868 0.022 0.000 1.537 255 T HN 0.784 nan 8.240 nan 0.000 0.492 256 N N -0.093 118.631 118.700 0.040 0.000 2.432 256 N HA 0.347 5.087 4.740 0.000 0.000 0.292 256 N C 1.187 176.724 175.510 0.045 0.000 1.193 256 N CA 0.050 53.124 53.050 0.041 0.000 0.878 256 N CB 0.956 39.468 38.487 0.041 0.000 1.252 256 N HN 0.579 nan 8.380 nan 0.000 0.520 257 S N -0.244 115.483 115.700 0.045 0.000 2.399 257 S HA -0.224 4.246 4.470 0.000 0.000 0.231 257 S C 1.716 176.352 174.600 0.061 0.000 1.022 257 S CA 1.383 59.617 58.200 0.056 0.000 0.983 257 S CB -1.010 62.222 63.200 0.054 0.000 0.803 257 S HN 0.763 nan 8.310 nan 0.000 0.480 258 S N 1.548 117.278 115.700 0.049 0.000 2.368 258 S HA -0.112 4.358 4.470 0.000 0.000 0.224 258 S C 1.905 176.537 174.600 0.053 0.000 1.029 258 S CA 1.486 59.713 58.200 0.045 0.000 0.988 258 S CB -1.534 61.685 63.200 0.032 0.000 0.838 258 S HN 0.551 nan 8.310 nan 0.000 0.462 259 T N 2.508 117.098 114.554 0.059 0.000 2.821 259 T HA 0.185 4.535 4.350 0.000 0.000 0.267 259 T C 2.223 176.980 174.700 0.096 0.000 1.046 259 T CA 1.177 63.324 62.100 0.078 0.000 1.139 259 T CB -0.787 68.123 68.868 0.071 0.000 0.871 259 T HN 0.622 nan 8.240 nan 0.000 0.454 260 A N 1.581 124.451 122.820 0.083 0.000 1.940 260 A HA -0.175 4.145 4.320 0.000 0.000 0.219 260 A C 2.181 179.835 177.584 0.117 0.000 1.176 260 A CA 1.790 53.884 52.037 0.095 0.000 0.631 260 A CB -0.550 18.497 19.000 0.080 0.000 0.814 260 A HN 0.548 nan 8.150 nan 0.000 0.446 261 E N -0.299 119.964 120.200 0.105 0.000 2.106 261 E HA -0.085 4.265 4.350 0.000 0.000 0.192 261 E C 1.939 178.594 176.600 0.091 0.000 0.984 261 E CA 0.882 57.346 56.400 0.106 0.000 0.806 261 E CB -0.224 29.530 29.700 0.090 0.000 0.750 261 E HN 0.642 nan 8.360 nan 0.000 0.458 262 L N 0.458 121.726 121.223 0.074 0.000 2.042 262 L HA -0.212 4.128 4.340 0.000 0.000 0.210 262 L C 2.343 179.320 176.870 0.177 0.000 1.076 262 L CA 0.990 55.852 54.840 0.036 0.000 0.749 262 L CB -0.422 41.623 42.059 -0.023 0.000 0.893 262 L HN 0.212 nan 8.230 nan 0.000 0.432 263 L N -0.986 120.390 121.223 0.254 0.000 2.217 263 L HA -0.170 4.170 4.340 0.000 0.000 0.211 263 L C 2.162 179.238 176.870 0.344 0.000 1.107 263 L CA 0.348 55.398 54.840 0.351 0.000 0.783 263 L CB -0.162 42.053 42.059 0.260 0.000 0.919 263 L HN 0.247 nan 8.230 nan 0.000 0.442 264 L N -0.388 120.961 121.223 0.210 0.000 2.446 264 L HA 0.060 4.400 4.340 0.000 0.000 0.219 264 L C 1.327 178.253 176.870 0.093 0.000 1.116 264 L CA 0.987 55.898 54.840 0.118 0.000 0.844 264 L CB -0.695 41.412 42.059 0.081 0.000 0.970 264 L HN 0.195 nan 8.230 nan 0.000 0.457 265 K N 0.000 120.468 120.400 0.113 0.000 2.780 265 K HA 0.000 4.320 4.320 0.000 0.000 0.191 265 K CA 0.000 56.334 56.287 0.078 0.000 0.838 265 K CB 0.000 32.530 32.500 0.049 0.000 1.064 265 K HN 0.000 nan 8.250 nan 0.000 0.543