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 1zvp_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGIKSLELLL QSMSPELMAG DYVFCTVNGA LSDYLSLEPI ATFREPEGLT DATA SEQUENCE LVLEAEKAQQ AGLESSALFS LITLTVHXXL EAVGLTAAFA TKLAEHGISA DATA SEQUENCE NVIAGYYHDH IFVQKEKAQQ ALQALGEFAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 G N 2.203 111.004 108.800 0.002 0.000 2.395 3 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 3 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 3 G C 1.302 176.203 174.900 0.001 0.000 1.177 3 G CA 0.821 45.920 45.100 -0.001 0.000 0.794 3 G HN 0.502 nan 8.290 nan 0.000 0.532 4 I N -0.249 120.324 120.570 0.005 0.000 2.264 4 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 4 I C 2.514 178.639 176.117 0.014 0.000 1.111 4 I CA 1.597 62.903 61.300 0.010 0.000 1.382 4 I CB -0.053 37.955 38.000 0.014 0.000 1.060 4 I HN 0.006 nan 8.210 nan 0.000 0.418 5 K N 0.636 121.043 120.400 0.012 0.000 2.063 5 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 5 K C 2.260 178.867 176.600 0.013 0.000 1.048 5 K CA 2.001 58.296 56.287 0.014 0.000 0.928 5 K CB -0.320 32.186 32.500 0.011 0.000 0.713 5 K HN 0.375 nan 8.250 nan 0.000 0.442 6 S N 0.371 116.075 115.700 0.007 0.000 2.446 6 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 6 S C 1.756 176.357 174.600 0.001 0.000 1.016 6 S CA 0.406 58.609 58.200 0.004 0.000 0.943 6 S CB -0.014 63.185 63.200 -0.000 0.000 0.786 6 S HN 0.299 nan 8.310 nan 0.000 0.508 7 L N 1.814 123.037 121.223 -0.000 0.000 2.095 7 L HA 0.223 4.563 4.340 -0.000 0.000 0.204 7 L C 2.077 178.950 176.870 0.004 0.000 1.080 7 L CA 1.914 56.749 54.840 -0.007 0.000 0.759 7 L CB -0.753 41.299 42.059 -0.011 0.000 0.914 7 L HN 0.259 nan 8.230 nan 0.000 0.439 8 E N -0.792 119.421 120.200 0.022 0.000 2.110 8 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 8 E C 2.094 178.720 176.600 0.044 0.000 0.988 8 E CA 1.249 57.676 56.400 0.045 0.000 0.804 8 E CB -0.058 29.670 29.700 0.047 0.000 0.745 8 E HN 0.409 nan 8.360 nan 0.000 0.458 9 L N 0.652 121.893 121.223 0.029 0.000 2.109 9 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 9 L C 2.153 179.037 176.870 0.024 0.000 1.086 9 L CA 1.039 55.896 54.840 0.029 0.000 0.760 9 L CB -0.521 41.551 42.059 0.022 0.000 0.910 9 L HN 0.296 nan 8.230 nan 0.000 0.437 10 L N -0.847 120.380 121.223 0.007 0.000 2.046 10 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 10 L C 2.303 179.157 176.870 -0.027 0.000 1.077 10 L CA 1.843 56.677 54.840 -0.010 0.000 0.747 10 L CB -0.460 41.584 42.059 -0.025 0.000 0.896 10 L HN 0.281 nan 8.230 nan 0.000 0.432 11 L N -0.147 121.052 121.223 -0.039 0.000 2.093 11 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 11 L C 2.643 179.520 176.870 0.012 0.000 1.085 11 L CA 1.301 56.078 54.840 -0.105 0.000 0.755 11 L CB -0.433 41.564 42.059 -0.103 0.000 0.904 11 L HN 0.476 nan 8.230 nan 0.000 0.435 12 Q N -0.207 119.642 119.800 0.081 0.000 2.482 12 Q HA -0.088 4.252 4.340 -0.000 0.000 0.209 12 Q C 1.644 177.698 176.000 0.091 0.000 0.961 12 Q CA 1.211 57.083 55.803 0.116 0.000 0.945 12 Q CB -0.073 28.724 28.738 0.098 0.000 1.012 12 Q HN 0.441 nan 8.270 nan 0.000 0.515 13 S N -0.531 115.213 115.700 0.073 0.000 2.540 13 S HA 0.164 4.634 4.470 -0.000 0.000 0.218 13 S C 0.685 175.364 174.600 0.132 0.000 0.977 13 S CA -0.670 57.596 58.200 0.110 0.000 0.918 13 S CB -0.032 63.237 63.200 0.114 0.000 0.806 13 S HN 0.443 nan 8.310 nan 0.000 0.496 14 M N 2.814 122.447 119.600 0.056 0.000 2.219 14 M HA 0.269 4.749 4.480 -0.000 0.000 0.353 14 M C -0.671 175.666 176.300 0.061 0.000 1.304 14 M CA 0.289 55.595 55.300 0.010 0.000 1.115 14 M CB 0.782 33.322 32.600 -0.101 0.000 1.664 14 M HN 0.258 nan 8.290 nan 0.000 0.459 15 S N 7.928 123.654 115.700 0.043 0.000 2.745 15 S HA 0.591 5.061 4.470 -0.000 0.000 0.283 15 S C -2.638 171.943 174.600 -0.032 0.000 1.170 15 S CA -1.387 56.840 58.200 0.045 0.000 1.119 15 S CB 1.126 64.399 63.200 0.123 0.000 1.035 15 S HN 0.563 nan 8.310 nan 0.000 0.483 16 P HA 0.331 nan 4.420 nan 0.000 0.279 16 P C -1.131 176.125 177.300 -0.074 0.000 1.239 16 P CA -0.252 62.797 63.100 -0.085 0.000 0.789 16 P CB 0.666 32.329 31.700 -0.061 0.000 0.933 17 E N 1.830 121.972 120.200 -0.098 0.000 2.325 17 E HA 0.255 4.605 4.350 -0.000 0.000 0.248 17 E C -0.824 175.738 176.600 -0.064 0.000 0.912 17 E CA -0.945 55.411 56.400 -0.073 0.000 0.782 17 E CB 1.144 30.792 29.700 -0.086 0.000 1.264 17 E HN 0.256 nan 8.360 nan 0.000 0.417 18 L N 4.359 125.558 121.223 -0.040 0.000 2.418 18 L HA 0.189 4.529 4.340 -0.000 0.000 0.274 18 L C -0.576 176.292 176.870 -0.005 0.000 1.135 18 L CA 0.361 55.187 54.840 -0.024 0.000 0.870 18 L CB 0.077 42.131 42.059 -0.008 0.000 1.154 18 L HN 0.500 nan 8.230 nan 0.000 0.462 19 M N 4.050 123.654 119.600 0.006 0.000 2.494 19 M HA 0.539 5.019 4.480 -0.000 0.000 0.300 19 M C 0.320 176.667 176.300 0.078 0.000 1.189 19 M CA -0.620 54.703 55.300 0.038 0.000 0.982 19 M CB 0.572 33.196 32.600 0.039 0.000 1.534 19 M HN 0.644 nan 8.290 nan 0.000 0.488 20 A N 0.272 123.144 122.820 0.086 0.000 2.351 20 A HA 0.695 5.015 4.320 -0.000 0.000 0.257 20 A C 0.574 178.223 177.584 0.109 0.000 1.087 20 A CA 0.417 52.499 52.037 0.075 0.000 0.798 20 A CB -0.145 18.884 19.000 0.048 0.000 1.033 20 A HN 1.274 nan 8.150 nan 0.000 0.488 21 G N 1.066 109.875 108.800 0.015 0.000 2.674 21 G HA2 0.213 4.173 3.960 -0.000 0.000 0.686 21 G HA3 0.213 4.173 3.960 -0.000 0.000 0.686 21 G C -1.367 173.403 174.900 -0.218 0.000 1.195 21 G CA -0.488 44.512 45.100 -0.167 0.000 0.776 21 G HN 0.838 nan 8.290 nan 0.000 0.654 22 D N 0.317 120.532 120.400 -0.308 0.000 2.193 22 D HA 0.644 5.284 4.640 -0.000 0.000 0.244 22 D C -0.341 175.760 176.300 -0.330 0.000 1.064 22 D CA 0.331 54.237 54.000 -0.158 0.000 0.845 22 D CB 0.980 41.741 40.800 -0.064 0.000 1.148 22 D HN 0.352 nan 8.370 nan 0.000 0.464 23 Y N -0.087 120.350 120.300 0.229 0.000 2.485 23 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 23 Y C 0.218 176.288 175.900 0.283 0.000 0.998 23 Y CA -1.080 57.158 58.100 0.229 0.000 1.059 23 Y CB 1.843 40.503 38.460 0.333 0.000 1.234 23 Y HN 0.132 nan 8.280 nan 0.000 0.461 24 V N -0.945 119.157 119.914 0.313 0.000 2.914 24 V HA 0.641 4.760 4.120 -0.000 0.000 0.314 24 V C -1.238 174.946 176.094 0.149 0.000 1.084 24 V CA -1.297 61.202 62.300 0.331 0.000 0.963 24 V CB 2.072 34.016 31.823 0.201 0.000 1.025 24 V HN 0.510 nan 8.190 nan 0.000 0.432 25 F N 1.339 121.349 119.950 0.100 0.000 2.415 25 F HA 0.736 5.263 4.527 -0.000 0.000 0.348 25 F C 0.458 176.257 175.800 -0.002 0.000 1.119 25 F CA -0.219 57.763 58.000 -0.030 0.000 1.069 25 F CB 1.293 40.236 39.000 -0.095 0.000 1.124 25 F HN 0.649 nan 8.300 nan 0.000 0.472 26 C N 1.455 120.801 119.300 0.077 0.000 2.614 26 C HA 0.732 5.192 4.460 -0.000 0.000 0.320 26 C C 0.153 175.146 174.990 0.006 0.000 1.200 26 C CA -0.809 58.230 59.018 0.035 0.000 1.700 26 C CB 1.918 29.644 27.740 -0.023 0.000 2.275 26 C HN 0.800 nan 8.230 nan 0.000 0.492 27 T N 1.685 116.236 114.554 -0.005 0.000 2.812 27 T HA 0.692 5.042 4.350 -0.000 0.000 0.282 27 T C -0.706 173.954 174.700 -0.067 0.000 0.990 27 T CA -0.270 61.814 62.100 -0.027 0.000 0.960 27 T CB 0.590 69.463 68.868 0.008 0.000 0.948 27 T HN 0.962 nan 8.240 nan 0.000 0.438 28 V N 3.129 122.964 119.914 -0.132 0.000 3.102 28 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 28 V C -0.827 175.221 176.094 -0.077 0.000 1.135 28 V CA -1.176 61.027 62.300 -0.161 0.000 1.022 28 V CB 2.348 33.877 31.823 -0.490 0.000 1.056 28 V HN 0.799 nan 8.190 nan 0.000 0.436 29 N N 1.159 119.869 118.700 0.017 0.000 2.405 29 N HA 0.823 5.563 4.740 -0.000 0.000 0.299 29 N C 0.144 175.746 175.510 0.153 0.000 1.075 29 N CA 0.699 53.787 53.050 0.063 0.000 0.884 29 N CB 1.771 40.292 38.487 0.057 0.000 1.194 29 N HN 1.673 nan 8.380 nan 0.000 0.491 30 G N -0.366 108.513 108.800 0.131 0.000 2.525 30 G HA2 0.217 4.177 3.960 -0.000 0.000 0.685 30 G HA3 0.217 4.177 3.960 -0.000 0.000 0.685 30 G C -0.914 174.101 174.900 0.191 0.000 1.290 30 G CA -0.467 44.732 45.100 0.165 0.000 0.915 30 G HN 0.711 nan 8.290 nan 0.000 0.548 31 A N -0.632 122.274 122.820 0.143 0.000 2.386 31 A HA 0.629 4.949 4.320 -0.000 0.000 0.248 31 A C 1.665 179.361 177.584 0.186 0.000 1.082 31 A CA 0.672 52.774 52.037 0.109 0.000 0.789 31 A CB 0.745 19.773 19.000 0.047 0.000 1.025 31 A HN 2.097 nan 8.150 nan 0.000 0.490 32 L N 2.463 123.765 121.223 0.130 0.000 2.127 32 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 32 L C 2.532 179.482 176.870 0.133 0.000 1.089 32 L CA 2.923 57.853 54.840 0.151 0.000 0.757 32 L CB -0.965 41.130 42.059 0.060 0.000 0.899 32 L HN 0.818 nan 8.230 nan 0.000 0.434 33 S N -1.770 113.964 115.700 0.057 0.000 2.419 33 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 33 S C 1.627 176.196 174.600 -0.051 0.000 1.016 33 S CA 1.110 59.314 58.200 0.007 0.000 0.974 33 S CB -0.693 62.501 63.200 -0.009 0.000 0.786 33 S HN 0.508 nan 8.310 nan 0.000 0.492 34 D N 0.438 120.763 120.400 -0.126 0.000 2.310 34 D HA -0.002 4.638 4.640 -0.000 0.000 0.212 34 D C 0.474 176.423 176.300 -0.585 0.000 0.965 34 D CA 0.941 54.696 54.000 -0.409 0.000 0.879 34 D CB -0.092 40.315 40.800 -0.655 0.000 0.921 34 D HN 0.617 nan 8.370 nan 0.000 0.510 35 Y N -0.736 119.562 120.300 -0.003 0.000 2.500 35 Y HA 0.135 4.684 4.550 -0.000 0.000 0.246 35 Y C 1.563 177.462 175.900 -0.003 0.000 1.146 35 Y CA -0.393 57.706 58.100 -0.002 0.000 1.230 35 Y CB 0.313 38.772 38.460 -0.002 0.000 1.214 35 Y HN -0.181 nan 8.280 nan 0.000 0.526 36 L N 0.408 121.678 121.223 0.078 0.000 2.079 36 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 36 L C 2.474 179.366 176.870 0.037 0.000 1.081 36 L CA 2.095 56.965 54.840 0.050 0.000 0.752 36 L CB -1.201 40.870 42.059 0.021 0.000 0.896 36 L HN 0.326 nan 8.230 nan 0.000 0.433 37 S N -1.458 114.254 115.700 0.020 0.000 2.442 37 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 37 S C 1.825 176.445 174.600 0.033 0.000 1.007 37 S CA 0.829 59.038 58.200 0.015 0.000 0.965 37 S CB -0.640 62.558 63.200 -0.004 0.000 0.773 37 S HN 0.475 nan 8.310 nan 0.000 0.504 38 L N 0.337 121.595 121.223 0.058 0.000 2.554 38 L HA 0.216 4.556 4.340 -0.000 0.000 0.226 38 L C 0.213 177.117 176.870 0.057 0.000 1.137 38 L CA 0.055 54.934 54.840 0.066 0.000 0.863 38 L CB -0.925 41.197 42.059 0.104 0.000 0.985 38 L HN 0.182 nan 8.230 nan 0.000 0.451 39 E N 0.475 120.706 120.200 0.052 0.000 2.272 39 E HA -0.170 4.179 4.350 -0.000 0.000 0.160 39 E C -2.149 174.481 176.600 0.050 0.000 1.627 39 E CA -0.211 56.217 56.400 0.046 0.000 0.641 39 E CB -0.881 28.844 29.700 0.042 0.000 1.060 39 E HN 0.289 nan 8.360 nan 0.000 0.324 40 P HA -0.046 nan 4.420 nan 0.000 0.268 40 P C 0.671 177.974 177.300 0.005 0.000 1.204 40 P CA 0.206 63.314 63.100 0.012 0.000 0.768 40 P CB 0.829 32.520 31.700 -0.015 0.000 0.842 41 I N 1.164 121.733 120.570 -0.001 0.000 2.546 41 I HA -0.017 4.153 4.170 -0.000 0.000 0.255 41 I C 0.580 176.645 176.117 -0.086 0.000 1.163 41 I CA 0.839 62.119 61.300 -0.033 0.000 1.457 41 I CB 0.083 38.047 38.000 -0.059 0.000 1.092 41 I HN 0.389 nan 8.210 nan 0.000 0.434 42 A N -0.387 122.356 122.820 -0.129 0.000 2.515 42 A HA 0.654 4.974 4.320 -0.000 0.000 0.298 42 A C -0.425 177.097 177.584 -0.103 0.000 1.059 42 A CA -0.107 51.861 52.037 -0.115 0.000 0.698 42 A CB 1.172 20.075 19.000 -0.161 0.000 1.289 42 A HN 0.219 nan 8.150 nan 0.000 0.404 43 T N -1.688 112.845 114.554 -0.035 0.000 2.906 43 T HA 0.774 5.124 4.350 -0.000 0.000 0.295 43 T C -1.118 173.633 174.700 0.085 0.000 1.061 43 T CA -0.547 61.547 62.100 -0.010 0.000 1.000 43 T CB 1.413 70.263 68.868 -0.029 0.000 1.103 43 T HN 1.165 nan 8.240 nan 0.000 0.486 44 F N 1.427 121.350 119.950 -0.045 0.000 2.607 44 F HA 0.593 5.120 4.527 -0.000 0.000 0.322 44 F C -0.394 175.394 175.800 -0.020 0.000 1.176 44 F CA -0.946 57.042 58.000 -0.020 0.000 0.977 44 F CB 1.923 40.920 39.000 -0.004 0.000 1.242 44 F HN 0.687 nan 8.300 nan 0.000 0.465 45 R N 5.058 125.393 120.500 -0.275 0.000 2.351 45 R HA 0.213 4.553 4.340 -0.000 0.000 0.321 45 R C -0.602 175.745 176.300 0.079 0.000 1.182 45 R CA 0.241 56.280 56.100 -0.103 0.000 1.011 45 R CB -0.230 29.964 30.300 -0.175 0.000 1.048 45 R HN 0.658 nan 8.270 nan 0.000 0.490 46 E N 4.686 125.037 120.200 0.252 0.000 2.318 46 E HA 0.152 4.502 4.350 -0.000 0.000 0.265 46 E C -1.680 174.991 176.600 0.119 0.000 1.069 46 E CA -1.982 54.572 56.400 0.256 0.000 0.893 46 E CB 0.969 30.781 29.700 0.186 0.000 1.076 46 E HN 0.391 nan 8.360 nan 0.000 0.414 47 P HA -0.186 nan 4.420 nan 0.000 0.216 47 P C 0.433 177.758 177.300 0.043 0.000 1.150 47 P CA 1.318 64.451 63.100 0.056 0.000 0.843 47 P CB 0.259 31.988 31.700 0.048 0.000 0.787 48 E N -1.098 119.128 120.200 0.044 0.000 2.274 48 E HA 0.234 4.584 4.350 -0.000 0.000 0.194 48 E C 1.155 177.772 176.600 0.029 0.000 0.996 48 E CA 0.843 57.262 56.400 0.031 0.000 0.840 48 E CB -0.330 29.385 29.700 0.025 0.000 0.772 48 E HN 0.255 nan 8.360 nan 0.000 0.491 49 G N -0.506 108.316 108.800 0.037 0.000 2.361 49 G HA2 0.095 4.055 3.960 -0.000 0.000 0.305 49 G HA3 0.095 4.055 3.960 -0.000 0.000 0.305 49 G C -1.859 173.055 174.900 0.025 0.000 1.367 49 G CA -1.027 44.087 45.100 0.023 0.000 0.951 49 G HN 0.064 nan 8.290 nan 0.000 0.615 50 L N 1.348 122.563 121.223 -0.013 0.000 2.418 50 L HA 0.568 4.908 4.340 -0.000 0.000 0.274 50 L C 0.924 177.766 176.870 -0.046 0.000 1.135 50 L CA 0.194 55.015 54.840 -0.032 0.000 0.870 50 L CB 0.394 42.401 42.059 -0.087 0.000 1.154 50 L HN 0.580 nan 8.230 nan 0.000 0.462 51 T N 7.013 121.583 114.554 0.027 0.000 2.794 51 T HA 0.439 4.789 4.350 -0.000 0.000 0.296 51 T C -0.067 174.603 174.700 -0.051 0.000 0.949 51 T CA -0.108 62.006 62.100 0.024 0.000 1.101 51 T CB 0.151 69.089 68.868 0.117 0.000 0.905 51 T HN 0.414 nan 8.240 nan 0.000 0.516 52 L N 3.631 124.786 121.223 -0.114 0.000 2.333 52 L HA 0.548 4.887 4.340 -0.000 0.000 0.280 52 L C -0.434 176.277 176.870 -0.264 0.000 1.004 52 L CA -1.162 53.581 54.840 -0.162 0.000 0.820 52 L CB 1.810 43.772 42.059 -0.161 0.000 1.247 52 L HN 0.329 nan 8.230 nan 0.000 0.416 53 V N 5.180 124.865 119.914 -0.381 0.000 2.364 53 V HA 0.443 4.563 4.120 -0.000 0.000 0.272 53 V C 0.115 176.089 176.094 -0.201 0.000 1.036 53 V CA -0.251 61.698 62.300 -0.585 0.000 0.880 53 V CB 1.245 32.440 31.823 -1.047 0.000 0.991 53 V HN 0.523 nan 8.190 nan 0.000 0.460 54 L N 3.180 124.373 121.223 -0.051 0.000 2.341 54 L HA 0.569 4.909 4.340 -0.000 0.000 0.267 54 L C 0.351 177.324 176.870 0.173 0.000 1.009 54 L CA -0.812 54.077 54.840 0.081 0.000 0.819 54 L CB 2.232 44.307 42.059 0.027 0.000 1.323 54 L HN 0.508 nan 8.230 nan 0.000 0.425 55 E N 0.720 120.969 120.200 0.081 0.000 2.415 55 E HA 0.004 4.354 4.350 -0.000 0.000 0.263 55 E C 0.615 177.173 176.600 -0.071 0.000 0.995 55 E CA 0.243 56.558 56.400 -0.141 0.000 0.915 55 E CB 1.442 31.064 29.700 -0.130 0.000 0.951 55 E HN 0.735 nan 8.360 nan 0.000 0.449 56 A N 4.365 127.128 122.820 -0.096 0.000 1.958 56 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 56 A C 1.889 179.462 177.584 -0.017 0.000 1.178 56 A CA 1.857 53.880 52.037 -0.024 0.000 0.642 56 A CB -0.270 18.716 19.000 -0.023 0.000 0.816 56 A HN 0.755 nan 8.150 nan 0.000 0.453 57 E N -0.557 119.622 120.200 -0.035 0.000 2.106 57 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 57 E C 2.011 178.609 176.600 -0.004 0.000 0.984 57 E CA 1.230 57.618 56.400 -0.019 0.000 0.806 57 E CB -0.042 29.642 29.700 -0.027 0.000 0.750 57 E HN 0.621 nan 8.360 nan 0.000 0.458 58 K N -0.147 120.252 120.400 -0.002 0.000 2.155 58 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 58 K C 1.991 178.608 176.600 0.029 0.000 1.052 58 K CA 0.830 57.127 56.287 0.016 0.000 0.948 58 K CB 0.131 32.644 32.500 0.022 0.000 0.728 58 K HN 0.019 nan 8.250 nan 0.000 0.448 59 A N 1.129 123.966 122.820 0.027 0.000 2.067 59 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 59 A C 2.095 179.698 177.584 0.032 0.000 1.156 59 A CA 0.833 52.891 52.037 0.035 0.000 0.683 59 A CB -0.098 18.924 19.000 0.037 0.000 0.808 59 A HN 0.132 nan 8.150 nan 0.000 0.455 60 Q N 0.078 119.891 119.800 0.022 0.000 1.969 60 Q HA -0.204 4.136 4.340 -0.000 0.000 0.198 60 Q C 2.302 178.314 176.000 0.019 0.000 0.978 60 Q CA 2.165 57.979 55.803 0.018 0.000 0.830 60 Q CB -0.335 28.409 28.738 0.009 0.000 0.896 60 Q HN 0.875 nan 8.270 nan 0.000 0.431 61 Q N -0.356 119.454 119.800 0.016 0.000 2.230 61 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 61 Q C 1.424 177.437 176.000 0.022 0.000 0.963 61 Q CA 1.325 57.138 55.803 0.016 0.000 0.866 61 Q CB -0.562 28.182 28.738 0.011 0.000 0.931 61 Q HN 0.257 nan 8.270 nan 0.000 0.452 62 A N 1.007 123.844 122.820 0.030 0.000 2.261 62 A HA 0.440 4.760 4.320 -0.000 0.000 0.208 62 A C 1.607 179.220 177.584 0.048 0.000 1.223 62 A CA 0.430 52.492 52.037 0.041 0.000 0.833 62 A CB -1.150 17.884 19.000 0.057 0.000 0.830 62 A HN 0.631 nan 8.150 nan 0.000 0.483 63 G N -1.015 107.807 108.800 0.037 0.000 2.187 63 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 63 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 63 G C 0.134 175.059 174.900 0.043 0.000 1.000 63 G CA 0.562 45.683 45.100 0.036 0.000 0.718 63 G HN 0.504 nan 8.290 nan 0.000 0.519 64 L N 0.369 121.621 121.223 0.048 0.000 2.367 64 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 64 L C 0.828 177.721 176.870 0.039 0.000 1.129 64 L CA -0.308 54.560 54.840 0.047 0.000 0.839 64 L CB 0.784 42.871 42.059 0.047 0.000 1.133 64 L HN 0.195 nan 8.230 nan 0.000 0.453 65 E N 2.413 122.636 120.200 0.037 0.000 2.104 65 E HA 0.094 4.444 4.350 -0.000 0.000 0.278 65 E C -0.100 176.528 176.600 0.046 0.000 1.127 65 E CA -0.261 56.161 56.400 0.037 0.000 0.897 65 E CB 0.792 30.512 29.700 0.033 0.000 1.043 65 E HN 0.677 nan 8.360 nan 0.000 0.410 66 S N 2.158 117.893 115.700 0.058 0.000 2.505 66 S HA 0.520 4.989 4.470 -0.000 0.000 0.273 66 S C 0.531 175.198 174.600 0.111 0.000 1.123 66 S CA -0.599 57.654 58.200 0.088 0.000 1.006 66 S CB 0.989 64.245 63.200 0.093 0.000 1.243 66 S HN 0.405 nan 8.310 nan 0.000 0.498 67 S N 0.196 115.999 115.700 0.173 0.000 2.721 67 S HA 0.842 5.312 4.470 -0.000 0.000 0.296 67 S C 0.231 174.899 174.600 0.113 0.000 1.093 67 S CA -0.532 57.779 58.200 0.185 0.000 0.959 67 S CB 0.168 63.578 63.200 0.350 0.000 1.301 67 S HN 1.323 nan 8.310 nan 0.000 0.550 68 A N 0.099 122.932 122.820 0.022 0.000 2.327 68 A HA 0.562 4.882 4.320 -0.000 0.000 0.255 68 A C 0.105 177.538 177.584 -0.251 0.000 1.099 68 A CA -0.667 51.273 52.037 -0.162 0.000 0.801 68 A CB -0.648 18.175 19.000 -0.295 0.000 1.062 68 A HN 0.737 nan 8.150 nan 0.000 0.496 69 L N 0.390 121.479 121.223 -0.224 0.000 2.416 69 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 69 L C -0.744 175.958 176.870 -0.282 0.000 1.161 69 L CA 0.448 55.217 54.840 -0.119 0.000 0.845 69 L CB -0.094 41.937 42.059 -0.047 0.000 1.119 69 L HN 0.574 nan 8.230 nan 0.000 0.464 70 F N 0.157 120.258 119.950 0.252 0.000 2.561 70 F HA 0.459 4.985 4.527 -0.000 0.000 0.321 70 F C 0.338 176.351 175.800 0.355 0.000 1.065 70 F CA -0.554 57.647 58.000 0.334 0.000 0.934 70 F CB 2.129 41.440 39.000 0.519 0.000 1.215 70 F HN 0.322 nan 8.300 nan 0.000 0.471 71 S N 2.269 118.254 115.700 0.476 0.000 2.549 71 S HA 0.513 4.983 4.470 -0.000 0.000 0.297 71 S C -0.913 173.801 174.600 0.190 0.000 1.115 71 S CA -0.735 57.661 58.200 0.326 0.000 1.059 71 S CB 1.554 64.859 63.200 0.175 0.000 1.046 71 S HN 0.486 nan 8.310 nan 0.000 0.506 72 L N 3.531 124.778 121.223 0.039 0.000 2.276 72 L HA 0.529 4.869 4.340 -0.000 0.000 0.286 72 L C -1.289 175.456 176.870 -0.209 0.000 1.061 72 L CA -0.395 54.213 54.840 -0.386 0.000 0.807 72 L CB 0.352 42.141 42.059 -0.450 0.000 1.177 72 L HN 0.628 nan 8.230 nan 0.000 0.429 73 I N 3.989 124.407 120.570 -0.254 0.000 2.362 73 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 73 I C 0.009 176.003 176.117 -0.205 0.000 0.994 73 I CA -0.369 60.824 61.300 -0.178 0.000 1.158 73 I CB 2.022 39.930 38.000 -0.153 0.000 1.315 73 I HN 0.494 nan 8.210 nan 0.000 0.451 74 T N 7.030 121.491 114.554 -0.154 0.000 2.817 74 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 74 T C -0.080 174.455 174.700 -0.276 0.000 0.964 74 T CA -0.324 61.668 62.100 -0.181 0.000 1.085 74 T CB 0.889 69.702 68.868 -0.093 0.000 0.921 74 T HN 0.261 nan 8.240 nan 0.000 0.502 75 L N 4.215 125.230 121.223 -0.347 0.000 2.265 75 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 75 L C 0.186 176.877 176.870 -0.299 0.000 1.033 75 L CA -0.385 54.255 54.840 -0.333 0.000 0.814 75 L CB 1.248 43.050 42.059 -0.427 0.000 1.203 75 L HN 0.739 nan 8.230 nan 0.000 0.423 76 T N 2.563 116.954 114.554 -0.272 0.000 2.918 76 T HA 0.661 5.011 4.350 -0.000 0.000 0.286 76 T C -0.404 174.140 174.700 -0.259 0.000 1.026 76 T CA -0.564 61.361 62.100 -0.290 0.000 1.031 76 T CB 2.782 71.495 68.868 -0.259 0.000 1.046 76 T HN 0.247 nan 8.240 nan 0.000 0.479 77 V N 1.978 121.636 119.914 -0.426 0.000 2.733 77 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 77 V C -1.336 174.447 176.094 -0.518 0.000 1.084 77 V CA -0.725 61.377 62.300 -0.330 0.000 0.905 77 V CB 2.162 33.900 31.823 -0.140 0.000 1.010 77 V HN 1.015 nan 8.190 nan 0.000 0.424 82 E N 2.000 122.192 120.200 -0.012 0.000 2.261 82 E HA 0.761 5.111 4.350 -0.000 0.000 0.239 82 E C -0.258 176.329 176.600 -0.021 0.000 0.991 82 E CA 0.191 56.580 56.400 -0.019 0.000 0.847 82 E CB 1.392 31.081 29.700 -0.018 0.000 1.223 82 E HN 0.666 nan 8.360 nan 0.000 0.446 83 A N 0.801 123.606 122.820 -0.024 0.000 2.337 83 A HA 0.841 5.161 4.320 -0.000 0.000 0.331 83 A C 0.414 177.977 177.584 -0.034 0.000 1.137 83 A CA -0.135 51.886 52.037 -0.026 0.000 0.807 83 A CB 1.483 20.468 19.000 -0.023 0.000 1.250 83 A HN 1.462 nan 8.150 nan 0.000 0.468 84 V N -0.081 119.812 119.914 -0.035 0.000 2.539 84 V HA 0.849 4.968 4.120 -0.000 0.000 0.292 84 V C 0.660 176.722 176.094 -0.053 0.000 1.045 84 V CA 0.477 62.750 62.300 -0.044 0.000 0.945 84 V CB 0.708 32.508 31.823 -0.040 0.000 0.993 84 V HN 2.365 nan 8.190 nan 0.000 0.464 85 G N 2.484 111.239 108.800 -0.074 0.000 2.273 85 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.162 85 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.162 85 G C 0.212 175.031 174.900 -0.135 0.000 1.006 85 G CA 0.206 45.250 45.100 -0.093 0.000 0.704 85 G HN 1.242 nan 8.290 nan 0.000 0.487 86 L N 1.591 122.736 121.223 -0.130 0.000 2.012 86 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 86 L C 2.725 179.398 176.870 -0.329 0.000 1.073 86 L CA 3.559 58.315 54.840 -0.140 0.000 0.748 86 L CB -0.890 41.146 42.059 -0.039 0.000 0.891 86 L HN 0.242 nan 8.230 nan 0.000 0.431 87 T N -0.111 114.183 114.554 -0.433 0.000 2.737 87 T HA -0.120 4.229 4.350 -0.000 0.000 0.265 87 T C 1.941 176.177 174.700 -0.773 0.000 1.038 87 T CA 1.264 62.811 62.100 -0.921 0.000 1.144 87 T CB -0.687 67.896 68.868 -0.475 0.000 0.866 87 T HN 0.519 nan 8.240 nan 0.000 0.434 88 A N 1.767 124.356 122.820 -0.385 0.000 1.892 88 A HA 0.017 4.336 4.320 -0.000 0.000 0.218 88 A C 2.668 180.131 177.584 -0.201 0.000 1.188 88 A CA 2.143 54.037 52.037 -0.239 0.000 0.631 88 A CB -1.269 17.648 19.000 -0.139 0.000 0.822 88 A HN 0.531 nan 8.150 nan 0.000 0.447 89 A N -0.180 122.525 122.820 -0.191 0.000 1.858 89 A HA 0.032 4.351 4.320 -0.000 0.000 0.216 89 A C 2.034 179.645 177.584 0.045 0.000 1.190 89 A CA 1.812 53.815 52.037 -0.056 0.000 0.617 89 A CB -0.942 17.995 19.000 -0.104 0.000 0.827 89 A HN 1.093 nan 8.150 nan 0.000 0.443 90 F N 0.094 120.013 119.950 -0.053 0.000 2.234 90 F HA 0.196 4.723 4.527 -0.000 0.000 0.299 90 F C 2.217 178.068 175.800 0.086 0.000 1.087 90 F CA 0.533 58.553 58.000 0.032 0.000 1.340 90 F CB -1.133 37.827 39.000 -0.067 0.000 1.031 90 F HN 0.185 nan 8.300 nan 0.000 0.500 91 A N 0.600 123.367 122.820 -0.088 0.000 1.898 91 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 91 A C 2.189 179.817 177.584 0.072 0.000 1.181 91 A CA 2.046 54.098 52.037 0.025 0.000 0.620 91 A CB -1.477 17.429 19.000 -0.157 0.000 0.819 91 A HN 0.463 nan 8.150 nan 0.000 0.442 92 T N -0.203 114.378 114.554 0.045 0.000 2.746 92 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 92 T C 2.053 176.837 174.700 0.140 0.000 1.039 92 T CA 1.766 63.913 62.100 0.077 0.000 1.142 92 T CB -0.178 68.725 68.868 0.058 0.000 0.866 92 T HN 0.461 nan 8.240 nan 0.000 0.444 93 K N 1.362 121.889 120.400 0.211 0.000 2.020 93 K HA -0.000 4.320 4.320 -0.000 0.000 0.212 93 K C 2.066 178.785 176.600 0.200 0.000 1.050 93 K CA 1.427 57.845 56.287 0.219 0.000 0.929 93 K CB -0.855 31.838 32.500 0.322 0.000 0.714 93 K HN 0.300 nan 8.250 nan 0.000 0.443 94 L N -0.240 121.097 121.223 0.190 0.000 2.046 94 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 94 L C 2.408 179.381 176.870 0.173 0.000 1.077 94 L CA 1.297 56.230 54.840 0.155 0.000 0.747 94 L CB -0.591 41.568 42.059 0.167 0.000 0.896 94 L HN 0.282 nan 8.230 nan 0.000 0.432 95 A N -0.296 122.612 122.820 0.146 0.000 2.015 95 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 95 A C 2.104 179.754 177.584 0.110 0.000 1.163 95 A CA 1.368 53.472 52.037 0.111 0.000 0.646 95 A CB -0.367 18.679 19.000 0.077 0.000 0.806 95 A HN 0.443 nan 8.150 nan 0.000 0.448 96 E N -1.110 119.175 120.200 0.142 0.000 2.204 96 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 96 E C 0.784 177.412 176.600 0.047 0.000 0.989 96 E CA 1.022 57.482 56.400 0.100 0.000 0.824 96 E CB -0.119 29.652 29.700 0.118 0.000 0.756 96 E HN 0.805 nan 8.360 nan 0.000 0.477 97 H N -1.084 118.006 119.070 0.032 0.000 2.519 97 H HA 0.246 4.802 4.556 -0.000 0.000 0.289 97 H C 0.650 175.998 175.328 0.033 0.000 1.040 97 H CA 0.405 56.470 56.048 0.029 0.000 1.165 97 H CB 0.678 30.459 29.762 0.032 0.000 1.462 97 H HN 0.191 nan 8.280 nan 0.000 0.555 98 G N 1.261 110.131 108.800 0.118 0.000 2.323 98 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.292 98 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.292 98 G C -0.138 174.821 174.900 0.100 0.000 1.040 98 G CA 0.327 45.478 45.100 0.085 0.000 0.942 98 G HN 0.418 nan 8.290 nan 0.000 0.506 99 I N 0.376 121.019 120.570 0.122 0.000 2.406 99 I HA 0.317 4.486 4.170 -0.000 0.000 0.290 99 I C 0.679 176.871 176.117 0.125 0.000 0.999 99 I CA -0.804 60.570 61.300 0.123 0.000 1.124 99 I CB 1.956 40.030 38.000 0.124 0.000 1.289 99 I HN 0.064 nan 8.210 nan 0.000 0.441 100 S N 4.146 119.927 115.700 0.134 0.000 2.560 100 S HA 0.402 4.872 4.470 -0.000 0.000 0.284 100 S C 0.181 174.873 174.600 0.153 0.000 1.327 100 S CA -0.460 57.822 58.200 0.136 0.000 1.055 100 S CB 0.764 64.066 63.200 0.169 0.000 0.868 100 S HN 0.701 nan 8.310 nan 0.000 0.506 101 A N 4.296 127.193 122.820 0.129 0.000 2.360 101 A HA 0.457 4.777 4.320 -0.000 0.000 0.309 101 A C -0.368 177.286 177.584 0.116 0.000 1.311 101 A CA -0.877 51.258 52.037 0.162 0.000 0.805 101 A CB 0.270 19.410 19.000 0.234 0.000 1.144 101 A HN 0.737 nan 8.150 nan 0.000 0.486 102 N N 2.254 121.008 118.700 0.090 0.000 2.558 102 N HA 0.269 5.008 4.740 -0.000 0.000 0.233 102 N C -0.605 175.015 175.510 0.182 0.000 1.038 102 N CA -0.008 53.053 53.050 0.017 0.000 0.934 102 N CB 1.772 40.105 38.487 -0.256 0.000 1.175 102 N HN 0.339 nan 8.380 nan 0.000 0.512 103 V N 3.729 123.741 119.914 0.164 0.000 2.461 103 V HA 0.383 4.502 4.120 -0.000 0.000 0.275 103 V C 0.650 176.874 176.094 0.217 0.000 1.047 103 V CA -0.401 62.032 62.300 0.220 0.000 0.955 103 V CB 0.913 32.874 31.823 0.230 0.000 0.988 103 V HN 0.405 nan 8.190 nan 0.000 0.471 104 I N 4.060 124.806 120.570 0.294 0.000 2.410 104 I HA 0.567 4.737 4.170 -0.000 0.000 0.286 104 I C 0.405 176.689 176.117 0.277 0.000 1.009 104 I CA -0.621 60.841 61.300 0.270 0.000 1.111 104 I CB 1.749 39.933 38.000 0.306 0.000 1.262 104 I HN 0.652 nan 8.210 nan 0.000 0.443 105 A N 5.169 128.104 122.820 0.192 0.000 2.354 105 A HA 0.652 4.972 4.320 -0.000 0.000 0.281 105 A C 0.550 178.251 177.584 0.194 0.000 1.174 105 A CA -0.126 52.000 52.037 0.149 0.000 0.828 105 A CB 0.164 19.211 19.000 0.078 0.000 1.099 105 A HN 0.853 nan 8.150 nan 0.000 0.516 106 G N 0.159 109.112 108.800 0.254 0.000 2.557 106 G HA2 0.346 4.306 3.960 -0.000 0.000 0.292 106 G HA3 0.346 4.306 3.960 -0.000 0.000 0.292 106 G C 0.556 175.518 174.900 0.103 0.000 1.237 106 G CA -0.197 45.064 45.100 0.269 0.000 0.978 106 G HN 0.767 nan 8.290 nan 0.000 0.498 107 Y N -0.798 119.457 120.300 -0.074 0.000 2.145 107 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 107 Y C 2.371 178.044 175.900 -0.377 0.000 1.145 107 Y CA 1.945 59.879 58.100 -0.277 0.000 1.148 107 Y CB -0.152 38.034 38.460 -0.457 0.000 0.981 107 Y HN 0.521 nan 8.280 nan 0.000 0.507 108 Y N -1.916 118.376 120.300 -0.012 0.000 2.301 108 Y HA 0.032 4.582 4.550 -0.000 0.000 0.295 108 Y C 0.742 176.296 175.900 -0.576 0.000 1.119 108 Y CA 0.648 58.541 58.100 -0.345 0.000 1.162 108 Y CB 0.102 38.305 38.460 -0.428 0.000 1.046 108 Y HN -0.021 nan 8.280 nan 0.000 0.538 109 H N -0.798 118.300 119.070 0.046 0.000 2.894 109 H HA 0.228 4.784 4.556 -0.000 0.000 0.368 109 H C -1.200 173.869 175.328 -0.432 0.000 1.181 109 H CA -1.147 54.775 56.048 -0.210 0.000 1.146 109 H CB 1.170 30.767 29.762 -0.274 0.000 1.839 109 H HN -0.038 nan 8.280 nan 0.000 0.557 110 D N 0.946 121.205 120.400 -0.236 0.000 2.345 110 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 110 D C -0.310 175.673 176.300 -0.527 0.000 1.108 110 D CA 0.179 54.026 54.000 -0.255 0.000 0.894 110 D CB 0.561 41.309 40.800 -0.086 0.000 1.203 110 D HN 0.438 nan 8.370 nan 0.000 0.430 111 H N 0.765 119.826 119.070 -0.016 0.000 2.547 111 H HA 0.505 5.061 4.556 -0.000 0.000 0.342 111 H C -0.386 174.865 175.328 -0.128 0.000 1.048 111 H CA -0.605 55.368 56.048 -0.124 0.000 1.204 111 H CB 1.196 30.901 29.762 -0.095 0.000 1.493 111 H HN 0.150 nan 8.280 nan 0.000 0.511 112 I N 3.570 124.034 120.570 -0.177 0.000 2.378 112 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 112 I C -0.778 175.218 176.117 -0.202 0.000 0.992 112 I CA -0.510 60.733 61.300 -0.096 0.000 1.154 112 I CB 0.937 38.841 38.000 -0.159 0.000 1.315 112 I HN 0.395 nan 8.210 nan 0.000 0.448 113 F N 6.396 126.379 119.950 0.056 0.000 2.405 113 F HA 0.533 5.060 4.527 -0.000 0.000 0.355 113 F C 0.316 176.204 175.800 0.145 0.000 1.121 113 F CA -0.753 57.298 58.000 0.085 0.000 1.112 113 F CB 1.419 40.436 39.000 0.028 0.000 1.126 113 F HN 0.182 nan 8.300 nan 0.000 0.481 114 V N 0.343 120.520 119.914 0.438 0.000 2.960 114 V HA 0.581 4.701 4.120 -0.000 0.000 0.315 114 V C -0.604 175.808 176.094 0.529 0.000 1.087 114 V CA -1.438 61.110 62.300 0.414 0.000 0.982 114 V CB 1.579 33.523 31.823 0.202 0.000 1.039 114 V HN 0.594 nan 8.190 nan 0.000 0.437 115 Q N 2.272 122.265 119.800 0.322 0.000 2.263 115 Q HA 0.116 4.456 4.340 -0.000 0.000 0.289 115 Q C 1.210 177.242 176.000 0.053 0.000 1.061 115 Q CA 0.352 56.180 55.803 0.042 0.000 0.927 115 Q CB 0.441 29.177 28.738 -0.003 0.000 1.154 115 Q HN 0.757 nan 8.270 nan 0.000 0.378 116 K N 3.070 123.465 120.400 -0.008 0.000 2.089 116 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 116 K C 1.208 177.823 176.600 0.027 0.000 1.048 116 K CA 1.937 58.246 56.287 0.037 0.000 0.926 116 K CB 0.212 32.716 32.500 0.006 0.000 0.714 116 K HN 0.863 nan 8.250 nan 0.000 0.448 117 E N 0.063 120.264 120.200 0.002 0.000 2.502 117 E HA -0.086 4.263 4.350 -0.000 0.000 0.194 117 E C 0.658 177.273 176.600 0.024 0.000 1.062 117 E CA 0.575 56.980 56.400 0.009 0.000 0.867 117 E CB 0.239 29.937 29.700 -0.004 0.000 0.888 117 E HN 0.141 nan 8.360 nan 0.000 0.510 118 K N 0.088 120.511 120.400 0.038 0.000 2.374 118 K HA 0.323 4.643 4.320 -0.000 0.000 0.202 118 K C 1.580 178.212 176.600 0.053 0.000 1.040 118 K CA 0.548 56.866 56.287 0.052 0.000 1.085 118 K CB 0.901 33.442 32.500 0.068 0.000 0.873 118 K HN 0.140 nan 8.250 nan 0.000 0.539 119 A N 1.480 124.333 122.820 0.054 0.000 1.933 119 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 119 A C 2.099 179.699 177.584 0.027 0.000 1.175 119 A CA 1.310 53.378 52.037 0.051 0.000 0.628 119 A CB -0.121 18.916 19.000 0.061 0.000 0.814 119 A HN 0.168 nan 8.150 nan 0.000 0.444 120 Q N -0.848 118.966 119.800 0.023 0.000 2.083 120 Q HA -0.162 4.177 4.340 -0.000 0.000 0.198 120 Q C 2.222 178.225 176.000 0.005 0.000 0.969 120 Q CA 1.441 57.251 55.803 0.012 0.000 0.838 120 Q CB -0.408 28.338 28.738 0.014 0.000 0.900 120 Q HN 0.823 nan 8.270 nan 0.000 0.436 121 Q N -0.072 119.737 119.800 0.014 0.000 2.124 121 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 121 Q C 1.879 177.849 176.000 -0.050 0.000 0.977 121 Q CA 1.291 57.100 55.803 0.010 0.000 0.850 121 Q CB 0.051 28.823 28.738 0.057 0.000 0.901 121 Q HN 0.332 nan 8.270 nan 0.000 0.429 122 A N 0.601 123.405 122.820 -0.026 0.000 1.902 122 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 122 A C 1.963 179.515 177.584 -0.054 0.000 1.181 122 A CA 1.165 53.178 52.037 -0.041 0.000 0.623 122 A CB -0.654 18.352 19.000 0.011 0.000 0.818 122 A HN 0.415 nan 8.150 nan 0.000 0.443 123 L N -0.483 120.719 121.223 -0.034 0.000 2.017 123 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 123 L C 2.477 179.326 176.870 -0.036 0.000 1.073 123 L CA 2.148 56.969 54.840 -0.031 0.000 0.745 123 L CB -0.609 41.439 42.059 -0.020 0.000 0.894 123 L HN 0.351 nan 8.230 nan 0.000 0.432 124 Q N -0.190 119.584 119.800 -0.043 0.000 2.084 124 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 124 Q C 2.340 178.289 176.000 -0.086 0.000 0.978 124 Q CA 1.718 57.493 55.803 -0.045 0.000 0.844 124 Q CB -0.971 27.750 28.738 -0.027 0.000 0.898 124 Q HN 0.646 nan 8.270 nan 0.000 0.426 125 A N 0.931 123.648 122.820 -0.173 0.000 1.877 125 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 125 A C 2.228 179.728 177.584 -0.140 0.000 1.186 125 A CA 1.145 53.005 52.037 -0.295 0.000 0.620 125 A CB -0.732 17.871 19.000 -0.662 0.000 0.822 125 A HN 0.327 nan 8.150 nan 0.000 0.443 126 L N -0.670 120.540 121.223 -0.022 0.000 2.291 126 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 126 L C 2.567 179.537 176.870 0.166 0.000 1.120 126 L CA 0.721 55.657 54.840 0.160 0.000 0.799 126 L CB -0.555 41.562 42.059 0.096 0.000 0.925 126 L HN 0.514 nan 8.230 nan 0.000 0.446 127 G N -0.604 108.222 108.800 0.043 0.000 2.598 127 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 127 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 127 G C 1.327 176.239 174.900 0.021 0.000 1.131 127 G CA 0.022 45.145 45.100 0.037 0.000 0.785 127 G HN 0.402 nan 8.290 nan 0.000 0.539 128 E N -0.406 119.762 120.200 -0.052 0.000 2.347 128 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 128 E C 1.662 178.183 176.600 -0.131 0.000 1.008 128 E CA 0.165 56.487 56.400 -0.130 0.000 0.852 128 E CB -0.105 29.453 29.700 -0.236 0.000 0.783 128 E HN 0.511 nan 8.360 nan 0.000 0.505 129 F N 0.817 120.776 119.950 0.015 0.000 2.206 129 F HA -0.073 4.453 4.527 -0.000 0.000 0.298 129 F C 2.390 178.202 175.800 0.020 0.000 1.090 129 F CA 1.043 59.057 58.000 0.023 0.000 1.323 129 F CB -0.341 38.678 39.000 0.032 0.000 1.028 129 F HN -0.002 nan 8.300 nan 0.000 0.492 130 A N -0.795 122.140 122.820 0.192 0.000 2.014 130 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 130 A C 1.494 179.118 177.584 0.067 0.000 1.163 130 A CA 0.489 52.593 52.037 0.111 0.000 0.652 130 A CB -0.416 18.631 19.000 0.079 0.000 0.808 130 A HN 0.177 nan 8.150 nan 0.000 0.449 131 Q N 0.000 119.828 119.800 0.047 0.000 2.315 131 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 131 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 131 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 131 Q HN 0.000 nan 8.270 nan 0.000 0.481