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 3hej_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPEXXXXXXF DATA SEQUENCE NEKYGPEASA FRKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKGNNT HEQLLRKAEA QAKKEKLNIW S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.058 52.037 0.036 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 T N -3.474 111.117 114.554 0.063 0.000 3.009 2 T HA 0.347 4.631 4.350 -0.110 0.000 0.267 2 T C 0.823 175.587 174.700 0.106 0.000 0.942 2 T CA 0.856 63.004 62.100 0.081 0.000 0.883 2 T CB -0.185 68.710 68.868 0.044 0.000 1.192 2 T HN 0.850 nan 8.240 nan 0.000 0.524 3 S N 2.643 118.390 115.700 0.077 0.000 2.558 3 S HA 0.178 4.582 4.470 -0.110 0.000 0.293 3 S C 1.529 176.215 174.600 0.143 0.000 1.292 3 S CA 0.549 58.790 58.200 0.068 0.000 1.063 3 S CB 0.581 63.792 63.200 0.019 0.000 0.831 3 S HN 0.627 nan 8.310 nan 0.000 0.499 4 T N 1.997 116.632 114.554 0.135 0.000 3.129 4 T HA 0.236 4.520 4.350 -0.110 0.000 0.251 4 T C 1.082 175.846 174.700 0.107 0.000 1.117 4 T CA 0.134 62.355 62.100 0.201 0.000 1.034 4 T CB -0.069 68.868 68.868 0.116 0.000 0.968 4 T HN 0.670 nan 8.240 nan 0.000 0.526 5 K N 0.434 120.854 120.400 0.035 0.000 2.379 5 K HA 0.240 4.495 4.320 -0.110 0.000 0.194 5 K C 0.641 177.208 176.600 -0.055 0.000 1.031 5 K CA 0.316 56.602 56.287 -0.002 0.000 1.037 5 K CB 0.404 32.904 32.500 -0.001 0.000 0.824 5 K HN 0.360 nan 8.250 nan 0.000 0.516 6 K N 0.403 120.731 120.400 -0.120 0.000 2.312 6 K HA 0.416 4.670 4.320 -0.110 0.000 0.236 6 K C -0.161 176.195 176.600 -0.407 0.000 1.079 6 K CA -0.815 55.361 56.287 -0.184 0.000 0.900 6 K CB 1.269 33.690 32.500 -0.132 0.000 1.297 6 K HN -0.154 nan 8.250 nan 0.000 0.498 7 L N 1.712 122.743 121.223 -0.320 0.000 2.466 7 L HA 0.207 4.481 4.340 -0.110 0.000 0.257 7 L C 0.036 176.615 176.870 -0.485 0.000 1.189 7 L CA -0.286 54.337 54.840 -0.362 0.000 0.813 7 L CB 0.180 42.151 42.059 -0.147 0.000 1.118 7 L HN 0.429 nan 8.230 nan 0.000 0.471 8 H N 0.991 120.061 119.070 -0.001 0.000 2.529 8 H HA 0.379 4.869 4.556 -0.110 0.000 0.348 8 H C -0.894 174.434 175.328 -0.001 0.000 1.079 8 H CA -0.838 55.210 56.048 -0.001 0.000 1.198 8 H CB 1.638 31.400 29.762 -0.001 0.000 1.521 8 H HN 0.405 nan 8.280 nan 0.000 0.514 9 K N 2.260 122.725 120.400 0.108 0.000 2.205 9 K HA 0.302 4.556 4.320 -0.110 0.000 0.279 9 K C -0.071 176.562 176.600 0.055 0.000 1.027 9 K CA -0.349 55.974 56.287 0.060 0.000 0.932 9 K CB 1.384 33.905 32.500 0.036 0.000 1.032 9 K HN 0.577 nan 8.250 nan 0.000 0.466 10 E N 2.658 122.880 120.200 0.038 0.000 2.288 10 E HA 0.302 4.586 4.350 -0.110 0.000 0.268 10 E C -2.237 174.371 176.600 0.015 0.000 0.885 10 E CA -2.053 54.361 56.400 0.024 0.000 0.767 10 E CB 1.245 30.959 29.700 0.022 0.000 1.220 10 E HN 0.460 nan 8.360 nan 0.000 0.427 11 P HA 0.380 nan 4.420 nan 0.000 0.274 11 P C -1.263 176.039 177.300 0.004 0.000 1.231 11 P CA -0.402 62.701 63.100 0.006 0.000 0.790 11 P CB 1.061 32.763 31.700 0.004 0.000 0.951 12 A N 1.074 123.895 122.820 0.002 0.000 2.594 12 A HA 0.802 5.056 4.320 -0.110 0.000 0.291 12 A C -0.402 177.180 177.584 -0.003 0.000 1.105 12 A CA -0.385 51.652 52.037 -0.001 0.000 0.694 12 A CB 1.539 20.538 19.000 -0.001 0.000 1.291 12 A HN 0.703 nan 8.150 nan 0.000 0.410 13 T N -1.334 113.217 114.554 -0.006 0.000 2.838 13 T HA 0.711 4.995 4.350 -0.110 0.000 0.292 13 T C -0.383 174.309 174.700 -0.014 0.000 1.113 13 T CA -0.784 61.311 62.100 -0.007 0.000 1.008 13 T CB 0.561 69.426 68.868 -0.006 0.000 1.259 13 T HN 0.595 nan 8.240 nan 0.000 0.520 14 L N 0.848 122.061 121.223 -0.017 0.000 2.417 14 L HA 0.427 4.701 4.340 -0.110 0.000 0.268 14 L C 0.190 177.036 176.870 -0.040 0.000 1.158 14 L CA -0.944 53.879 54.840 -0.029 0.000 0.819 14 L CB 0.253 42.292 42.059 -0.033 0.000 1.112 14 L HN 0.540 nan 8.230 nan 0.000 0.458 15 I N 2.367 122.907 120.570 -0.051 0.000 2.588 15 I HA 0.030 4.134 4.170 -0.110 0.000 0.283 15 I C 0.711 176.766 176.117 -0.103 0.000 1.119 15 I CA -0.060 61.202 61.300 -0.063 0.000 1.419 15 I CB 0.518 38.484 38.000 -0.058 0.000 1.394 15 I HN 0.553 nan 8.210 nan 0.000 0.562 16 K N 5.595 125.931 120.400 -0.106 0.000 2.524 16 K HA 0.182 4.436 4.320 -0.110 0.000 0.279 16 K C 0.054 176.489 176.600 -0.276 0.000 0.993 16 K CA -0.360 55.823 56.287 -0.174 0.000 1.030 16 K CB 0.514 32.954 32.500 -0.100 0.000 0.891 16 K HN 0.732 nan 8.250 nan 0.000 0.488 17 A N 4.904 127.394 122.820 -0.549 0.000 2.507 17 A HA 0.117 4.371 4.320 -0.110 0.000 0.235 17 A C 0.250 177.618 177.584 -0.360 0.000 1.070 17 A CA -0.325 51.361 52.037 -0.584 0.000 0.768 17 A CB 0.089 18.433 19.000 -1.093 0.000 1.011 17 A HN 0.668 nan 8.150 nan 0.000 0.502 18 I N 1.692 122.153 120.570 -0.181 0.000 2.638 18 I HA 0.090 4.194 4.170 -0.110 0.000 0.286 18 I C 0.408 176.535 176.117 0.016 0.000 1.088 18 I CA -0.186 61.076 61.300 -0.063 0.000 1.397 18 I CB 0.385 38.367 38.000 -0.030 0.000 1.414 18 I HN 0.603 nan 8.210 nan 0.000 0.566 19 D N 3.772 124.204 120.400 0.054 0.000 2.357 19 D HA 0.125 4.699 4.640 -0.110 0.000 0.242 19 D C 1.256 177.616 176.300 0.102 0.000 1.153 19 D CA -0.055 54.013 54.000 0.112 0.000 0.918 19 D CB 0.917 41.769 40.800 0.087 0.000 1.181 19 D HN 0.730 nan 8.370 nan 0.000 0.435 20 G N 0.455 109.327 108.800 0.120 0.000 2.443 20 G HA2 -0.218 3.676 3.960 -0.110 0.000 0.219 20 G HA3 -0.218 3.676 3.960 -0.110 0.000 0.219 20 G C 0.770 175.725 174.900 0.092 0.000 1.131 20 G CA 0.570 45.739 45.100 0.116 0.000 0.775 20 G HN 0.525 nan 8.290 nan 0.000 0.547 21 D N -0.601 119.846 120.400 0.078 0.000 2.340 21 D HA 0.095 4.669 4.640 -0.110 0.000 0.217 21 D C 0.444 176.778 176.300 0.058 0.000 1.081 21 D CA -0.021 54.020 54.000 0.068 0.000 0.842 21 D CB -0.229 40.614 40.800 0.073 0.000 0.934 21 D HN -0.024 nan 8.370 nan 0.000 0.511 22 T N 0.381 114.969 114.554 0.056 0.000 2.767 22 T HA 0.487 4.772 4.350 -0.110 0.000 0.284 22 T C -0.558 174.182 174.700 0.066 0.000 0.973 22 T CA -0.529 61.604 62.100 0.055 0.000 0.996 22 T CB 1.953 70.840 68.868 0.031 0.000 0.927 22 T HN -0.143 nan 8.240 nan 0.000 0.456 23 V N 5.097 125.070 119.914 0.098 0.000 2.443 23 V HA 0.396 4.450 4.120 -0.110 0.000 0.293 23 V C -0.148 176.049 176.094 0.170 0.000 1.021 23 V CA -1.000 61.358 62.300 0.097 0.000 0.848 23 V CB 1.608 33.461 31.823 0.050 0.000 0.998 23 V HN 0.733 nan 8.190 nan 0.000 0.424 24 K N 5.650 126.123 120.400 0.122 0.000 2.211 24 K HA 0.802 5.056 4.320 -0.110 0.000 0.275 24 K C -1.069 175.621 176.600 0.149 0.000 1.024 24 K CA -0.337 56.034 56.287 0.141 0.000 0.887 24 K CB 1.544 34.090 32.500 0.076 0.000 1.084 24 K HN 0.489 nan 8.250 nan 0.000 0.463 25 L N 1.766 123.127 121.223 0.229 0.000 2.341 25 L HA 0.510 4.785 4.340 -0.110 0.000 0.254 25 L C -0.843 176.163 176.870 0.226 0.000 1.040 25 L CA -1.404 53.557 54.840 0.201 0.000 0.837 25 L CB 1.661 43.835 42.059 0.191 0.000 1.425 25 L HN 0.465 nan 8.230 nan 0.000 0.414 26 M N 1.862 121.575 119.600 0.188 0.000 2.084 26 M HA 0.330 4.744 4.480 -0.110 0.000 0.351 26 M C -1.534 174.937 176.300 0.286 0.000 1.240 26 M CA -0.014 55.399 55.300 0.189 0.000 1.083 26 M CB 0.135 32.805 32.600 0.116 0.000 1.593 26 M HN 0.349 nan 8.290 nan 0.000 0.463 27 Y N 4.615 125.009 120.300 0.157 0.000 2.373 27 Y HA 0.389 4.988 4.550 0.081 0.000 0.336 27 Y C -0.266 175.715 175.900 0.135 0.000 0.979 27 Y CA -0.864 57.348 58.100 0.187 0.000 1.080 27 Y CB 1.170 39.838 38.460 0.346 0.000 1.190 27 Y HN 0.788 nan 8.280 nan 0.000 0.446 28 K N 5.017 125.216 120.400 -0.335 0.000 3.278 28 K HA -0.238 4.016 4.320 -0.110 0.000 0.270 28 K C 0.848 177.377 176.600 -0.118 0.000 0.955 28 K CA 1.115 57.206 56.287 -0.326 0.000 0.723 28 K CB -1.645 30.522 32.500 -0.555 0.000 1.382 28 K HN 1.414 nan 8.250 nan 0.000 0.461 29 G N -0.626 108.152 108.800 -0.037 0.000 2.184 29 G HA2 -0.331 3.563 3.960 -0.110 0.000 0.264 29 G HA3 -0.331 3.563 3.960 -0.110 0.000 0.264 29 G C -0.111 174.804 174.900 0.024 0.000 0.975 29 G CA 0.823 45.922 45.100 -0.002 0.000 0.642 29 G HN 0.406 nan 8.290 nan 0.000 0.536 30 Q N -0.185 119.648 119.800 0.054 0.000 2.389 30 Q HA 0.613 4.887 4.340 -0.110 0.000 0.277 30 Q C -2.699 173.368 176.000 0.112 0.000 1.082 30 Q CA -1.911 53.933 55.803 0.069 0.000 0.810 30 Q CB 2.723 31.495 28.738 0.057 0.000 1.374 30 Q HN 0.114 nan 8.270 nan 0.000 0.422 31 P HA 0.182 nan 4.420 nan 0.000 0.268 31 P C -1.125 176.227 177.300 0.085 0.000 1.204 31 P CA 0.064 63.219 63.100 0.093 0.000 0.768 31 P CB 0.445 32.179 31.700 0.057 0.000 0.842 32 M N 1.881 121.540 119.600 0.098 0.000 2.378 32 M HA 0.319 4.734 4.480 -0.110 0.000 0.289 32 M C -1.210 175.034 176.300 -0.093 0.000 1.136 32 M CA -0.292 54.986 55.300 -0.038 0.000 0.917 32 M CB 2.057 34.600 32.600 -0.095 0.000 1.669 32 M HN 0.092 nan 8.290 nan 0.000 0.461 33 T N 4.532 118.981 114.554 -0.174 0.000 2.743 33 T HA 0.527 4.812 4.350 -0.110 0.000 0.293 33 T C -1.033 173.509 174.700 -0.263 0.000 0.945 33 T CA 0.062 62.103 62.100 -0.098 0.000 1.030 33 T CB 0.026 68.865 68.868 -0.049 0.000 0.912 33 T HN 0.352 nan 8.240 nan 0.000 0.483 34 F N 2.108 122.046 119.950 -0.021 0.000 2.458 34 F HA 0.649 5.069 4.527 -0.178 0.000 0.330 34 F C 0.543 176.321 175.800 -0.037 0.000 1.082 34 F CA -1.243 56.730 58.000 -0.046 0.000 0.995 34 F CB 1.417 40.355 39.000 -0.102 0.000 1.170 34 F HN 0.250 nan 8.300 nan 0.000 0.478 35 R N 3.092 123.673 120.500 0.135 0.000 2.343 35 R HA 0.487 4.762 4.340 -0.110 0.000 0.320 35 R C -1.437 174.893 176.300 0.050 0.000 0.956 35 R CA -0.468 55.673 56.100 0.069 0.000 0.836 35 R CB 0.401 30.717 30.300 0.027 0.000 1.151 35 R HN 0.721 nan 8.270 nan 0.000 0.450 36 L N 5.648 126.893 121.223 0.036 0.000 2.559 36 L HA 0.080 4.354 4.340 -0.110 0.000 0.274 36 L C 0.370 177.235 176.870 -0.008 0.000 1.205 36 L CA 0.071 54.911 54.840 0.000 0.000 0.907 36 L CB 0.145 42.218 42.059 0.023 0.000 1.153 36 L HN 0.521 nan 8.230 nan 0.000 0.490 37 L N 5.493 126.652 121.223 -0.107 0.000 2.485 37 L HA -0.011 4.264 4.340 -0.110 0.000 0.275 37 L C 1.035 177.934 176.870 0.049 0.000 1.207 37 L CA 0.024 54.792 54.840 -0.119 0.000 0.855 37 L CB 0.329 42.062 42.059 -0.543 0.000 1.114 37 L HN 0.666 nan 8.230 nan 0.000 0.485 38 L N 1.710 123.006 121.223 0.121 0.000 4.560 38 L HA -0.192 4.082 4.340 -0.110 0.000 0.415 38 L C -0.313 176.641 176.870 0.141 0.000 1.123 38 L CA 0.268 55.199 54.840 0.152 0.000 0.991 38 L CB -1.895 40.284 42.059 0.201 0.000 2.127 38 L HN 0.566 nan 8.230 nan 0.000 0.765 39 V N -4.687 115.325 119.914 0.163 0.000 3.078 39 V HA 0.936 4.991 4.120 -0.110 0.000 0.311 39 V C -0.946 175.255 176.094 0.178 0.000 1.138 39 V CA -0.546 61.833 62.300 0.131 0.000 1.007 39 V CB 2.739 34.620 31.823 0.095 0.000 1.045 39 V HN 0.120 nan 8.190 nan 0.000 0.432 40 D N 1.772 122.240 120.400 0.112 0.000 2.375 40 D HA 0.503 5.077 4.640 -0.110 0.000 0.241 40 D C -0.053 176.276 176.300 0.047 0.000 1.361 40 D CA 0.256 54.330 54.000 0.123 0.000 0.995 40 D CB 1.647 42.498 40.800 0.085 0.000 1.312 40 D HN 1.169 nan 8.370 nan 0.000 0.576 41 T N 1.148 115.734 114.554 0.053 0.000 2.882 41 T HA 0.674 4.958 4.350 -0.110 0.000 0.287 41 T C -2.196 172.517 174.700 0.021 0.000 1.014 41 T CA -1.457 60.655 62.100 0.021 0.000 1.049 41 T CB 1.113 70.007 68.868 0.043 0.000 1.001 41 T HN 0.077 nan 8.240 nan 0.000 0.525 42 P HA 0.213 nan 4.420 nan 0.000 0.270 42 P C 0.040 177.358 177.300 0.031 0.000 1.223 42 P CA -0.454 62.651 63.100 0.007 0.000 0.785 42 P CB 0.310 32.011 31.700 0.001 0.000 0.923 51 N N 1.532 120.287 118.700 0.091 0.000 2.461 51 N HA 0.057 4.731 4.740 -0.110 0.000 0.188 51 N C -0.096 175.371 175.510 -0.072 0.000 1.134 51 N CA 0.651 53.707 53.050 0.011 0.000 0.878 51 N CB 0.054 38.585 38.487 0.074 0.000 0.972 51 N HN 0.401 nan 8.380 nan 0.000 0.456 52 E N 0.476 120.621 120.200 -0.091 0.000 2.232 52 E HA 0.200 4.484 4.350 -0.110 0.000 0.264 52 E C -0.036 176.460 176.600 -0.173 0.000 0.973 52 E CA -0.654 55.685 56.400 -0.103 0.000 0.849 52 E CB 1.689 31.356 29.700 -0.055 0.000 1.198 52 E HN -0.072 nan 8.360 nan 0.000 0.407 53 K N 0.404 120.687 120.400 -0.195 0.000 2.485 53 K HA -0.079 4.176 4.320 -0.110 0.000 0.277 53 K C -0.470 175.941 176.600 -0.315 0.000 0.990 53 K CA 0.411 56.478 56.287 -0.366 0.000 0.994 53 K CB 0.056 32.308 32.500 -0.414 0.000 0.906 53 K HN 0.458 nan 8.250 nan 0.000 0.488 54 Y N -0.318 119.892 120.300 -0.150 0.000 4.893 54 Y HA -0.303 4.180 4.550 -0.110 0.000 0.257 54 Y C 1.413 177.224 175.900 -0.149 0.000 0.958 54 Y CA 1.181 59.193 58.100 -0.146 0.000 1.897 54 Y CB -2.129 36.239 38.460 -0.154 0.000 1.352 54 Y HN 0.909 nan 8.280 nan 0.000 0.499 55 G N -0.142 108.590 108.800 -0.115 0.000 2.421 55 G HA2 -0.172 3.722 3.960 -0.110 0.000 0.216 55 G HA3 -0.172 3.722 3.960 -0.110 0.000 0.216 55 G C -0.559 174.223 174.900 -0.196 0.000 1.171 55 G CA 1.590 46.616 45.100 -0.124 0.000 0.775 55 G HN 0.410 nan 8.290 nan 0.000 0.543 56 P HA 0.037 nan 4.420 nan 0.000 0.219 56 P C 1.420 178.693 177.300 -0.045 0.000 1.150 56 P CA 1.074 63.895 63.100 -0.464 0.000 0.814 56 P CB 0.135 31.447 31.700 -0.647 0.000 0.787 57 E N -0.212 119.965 120.200 -0.037 0.000 2.072 57 E HA -0.110 4.175 4.350 -0.110 0.000 0.191 57 E C 2.124 178.795 176.600 0.119 0.000 0.985 57 E CA 1.438 57.877 56.400 0.065 0.000 0.801 57 E CB -1.178 28.577 29.700 0.091 0.000 0.750 57 E HN 0.110 nan 8.360 nan 0.000 0.452 58 A N 0.351 123.226 122.820 0.091 0.000 1.902 58 A HA -0.193 4.061 4.320 -0.110 0.000 0.217 58 A C 2.346 180.038 177.584 0.179 0.000 1.181 58 A CA 1.852 53.958 52.037 0.115 0.000 0.623 58 A CB -0.693 18.347 19.000 0.068 0.000 0.818 58 A HN 0.201 nan 8.150 nan 0.000 0.443 59 S N -0.152 115.659 115.700 0.184 0.000 2.356 59 S HA -0.071 4.333 4.470 -0.110 0.000 0.223 59 S C 2.307 177.015 174.600 0.180 0.000 1.032 59 S CA 1.299 59.623 58.200 0.208 0.000 1.005 59 S CB -0.477 62.922 63.200 0.332 0.000 0.867 59 S HN 0.803 nan 8.310 nan 0.000 0.449 60 A N 0.558 123.491 122.820 0.188 0.000 1.930 60 A HA -0.016 4.238 4.320 -0.110 0.000 0.217 60 A C 1.897 179.563 177.584 0.137 0.000 1.175 60 A CA 1.181 53.306 52.037 0.146 0.000 0.627 60 A CB -0.768 18.314 19.000 0.137 0.000 0.815 60 A HN 0.500 nan 8.150 nan 0.000 0.443 61 F N 0.552 120.529 119.950 0.044 0.000 2.113 61 F HA -0.142 4.318 4.527 -0.112 0.000 0.297 61 F C 2.448 178.262 175.800 0.022 0.000 1.103 61 F CA 1.984 60.001 58.000 0.029 0.000 1.248 61 F CB -0.131 38.884 39.000 0.024 0.000 0.999 61 F HN 0.166 nan 8.300 nan 0.000 0.475 62 R N 1.343 121.959 120.500 0.193 0.000 2.081 62 R HA -0.218 4.056 4.340 -0.110 0.000 0.235 62 R C 2.310 178.596 176.300 -0.023 0.000 1.131 62 R CA 2.005 58.149 56.100 0.074 0.000 0.960 62 R CB -0.700 29.668 30.300 0.112 0.000 0.856 62 R HN 0.360 nan 8.270 nan 0.000 0.436 63 K N 0.822 121.227 120.400 0.008 0.000 2.057 63 K HA -0.183 4.071 4.320 -0.110 0.000 0.207 63 K C 2.242 178.809 176.600 -0.056 0.000 1.049 63 K CA 1.732 58.014 56.287 -0.009 0.000 0.931 63 K CB -0.118 32.395 32.500 0.021 0.000 0.714 63 K HN 0.081 nan 8.250 nan 0.000 0.440 64 K N 0.448 120.789 120.400 -0.098 0.000 2.026 64 K HA -0.141 4.113 4.320 -0.110 0.000 0.208 64 K C 2.216 178.707 176.600 -0.182 0.000 1.048 64 K CA 1.528 57.734 56.287 -0.135 0.000 0.929 64 K CB -0.101 32.297 32.500 -0.170 0.000 0.713 64 K HN 0.162 nan 8.250 nan 0.000 0.439 65 M N 0.532 119.959 119.600 -0.289 0.000 2.065 65 M HA -0.201 4.213 4.480 -0.110 0.000 0.259 65 M C 2.181 178.404 176.300 -0.129 0.000 1.069 65 M CA 1.658 56.808 55.300 -0.250 0.000 1.110 65 M CB -0.076 32.341 32.600 -0.305 0.000 1.328 65 M HN 0.053 nan 8.290 nan 0.000 0.405 66 V N 0.066 119.921 119.914 -0.098 0.000 2.307 66 V HA -0.241 3.813 4.120 -0.110 0.000 0.245 66 V C 1.893 177.962 176.094 -0.042 0.000 1.045 66 V CA 1.872 64.137 62.300 -0.058 0.000 1.024 66 V CB -0.714 31.085 31.823 -0.040 0.000 0.651 66 V HN 0.490 nan 8.190 nan 0.000 0.449 67 E N 0.298 120.473 120.200 -0.042 0.000 2.274 67 E HA -0.130 4.154 4.350 -0.110 0.000 0.194 67 E C 1.545 178.127 176.600 -0.030 0.000 0.996 67 E CA 0.818 57.202 56.400 -0.028 0.000 0.840 67 E CB -0.132 29.556 29.700 -0.021 0.000 0.772 67 E HN 0.559 nan 8.360 nan 0.000 0.491 68 N N 0.543 119.216 118.700 -0.044 0.000 2.412 68 N HA 0.057 4.731 4.740 -0.110 0.000 0.184 68 N C -0.100 175.390 175.510 -0.032 0.000 1.101 68 N CA 0.172 53.199 53.050 -0.039 0.000 0.881 68 N CB 0.307 38.762 38.487 -0.053 0.000 0.969 68 N HN 0.031 nan 8.380 nan 0.000 0.459 69 A N 0.761 123.562 122.820 -0.032 0.000 2.477 69 A HA 0.098 4.352 4.320 -0.110 0.000 0.246 69 A C 1.300 178.878 177.584 -0.011 0.000 1.078 69 A CA -0.114 51.911 52.037 -0.021 0.000 0.770 69 A CB 0.568 19.557 19.000 -0.019 0.000 1.011 69 A HN 0.078 nan 8.150 nan 0.000 0.494 70 K N 0.525 120.921 120.400 -0.007 0.000 2.062 70 K HA -0.043 4.211 4.320 -0.110 0.000 0.205 70 K C 0.599 177.200 176.600 0.003 0.000 1.051 70 K CA 1.285 57.571 56.287 -0.002 0.000 0.941 70 K CB 0.061 32.560 32.500 -0.002 0.000 0.719 70 K HN 0.668 nan 8.250 nan 0.000 0.440 71 K N 1.119 121.522 120.400 0.004 0.000 2.545 71 K HA 0.309 4.563 4.320 -0.110 0.000 0.252 71 K C -1.362 175.247 176.600 0.014 0.000 0.948 71 K CA -0.311 55.982 56.287 0.009 0.000 0.827 71 K CB 1.132 33.635 32.500 0.006 0.000 1.128 71 K HN -0.096 nan 8.250 nan 0.000 0.429 72 I N 3.363 123.942 120.570 0.015 0.000 2.392 72 I HA 0.309 4.413 4.170 -0.110 0.000 0.295 72 I C -0.260 175.868 176.117 0.019 0.000 0.985 72 I CA -0.566 60.742 61.300 0.012 0.000 1.221 72 I CB 1.801 39.797 38.000 -0.006 0.000 1.366 72 I HN 0.607 nan 8.210 nan 0.000 0.467 73 E N 4.298 124.517 120.200 0.033 0.000 2.369 73 E HA 0.663 4.947 4.350 -0.110 0.000 0.270 73 E C -1.501 175.098 176.600 -0.001 0.000 0.909 73 E CA -0.866 55.551 56.400 0.029 0.000 0.775 73 E CB 3.227 32.934 29.700 0.013 0.000 1.270 73 E HN 0.178 nan 8.360 nan 0.000 0.445 74 V N 1.300 121.173 119.914 -0.068 0.000 2.604 74 V HA 0.371 4.425 4.120 -0.110 0.000 0.305 74 V C -0.772 175.239 176.094 -0.139 0.000 1.043 74 V CA -0.510 61.626 62.300 -0.273 0.000 0.888 74 V CB 1.839 33.320 31.823 -0.571 0.000 0.995 74 V HN 0.689 nan 8.190 nan 0.000 0.429 75 E N 3.863 123.968 120.200 -0.158 0.000 2.409 75 E HA 0.405 4.690 4.350 -0.110 0.000 0.259 75 E C -1.514 175.072 176.600 -0.023 0.000 0.932 75 E CA -0.488 55.947 56.400 0.059 0.000 0.809 75 E CB 0.942 30.856 29.700 0.356 0.000 1.341 75 E HN 0.452 nan 8.360 nan 0.000 0.405 76 F N 1.815 121.868 119.950 0.171 0.000 2.444 76 F HA 0.172 4.671 4.527 -0.047 0.000 0.331 76 F C 1.370 177.267 175.800 0.162 0.000 1.167 76 F CA 0.150 58.222 58.000 0.120 0.000 1.262 76 F CB 0.464 39.526 39.000 0.103 0.000 1.196 76 F HN 0.459 nan 8.300 nan 0.000 0.583 77 D N 0.261 120.831 120.400 0.284 0.000 2.507 77 D HA 0.188 4.763 4.640 -0.110 0.000 0.280 77 D C 0.949 177.365 176.300 0.194 0.000 1.219 77 D CA -0.224 53.925 54.000 0.249 0.000 1.085 77 D CB 0.893 41.812 40.800 0.198 0.000 1.134 77 D HN 0.193 nan 8.370 nan 0.000 0.583 78 K N -0.553 119.930 120.400 0.140 0.000 2.418 78 K HA 0.179 4.433 4.320 -0.110 0.000 0.195 78 K C 0.878 177.525 176.600 0.078 0.000 1.035 78 K CA 0.009 56.356 56.287 0.099 0.000 1.003 78 K CB 0.049 32.594 32.500 0.076 0.000 0.793 78 K HN 0.382 nan 8.250 nan 0.000 0.494 79 G N 0.371 109.222 108.800 0.086 0.000 2.945 79 G HA2 0.073 3.967 3.960 -0.110 0.000 0.156 79 G HA3 0.073 3.967 3.960 -0.110 0.000 0.156 79 G C -0.760 174.167 174.900 0.046 0.000 1.375 79 G CA -0.435 44.701 45.100 0.061 0.000 1.039 79 G HN 0.183 nan 8.290 nan 0.000 0.586 80 Q N -0.179 119.637 119.800 0.026 0.000 2.283 80 Q HA 0.042 4.316 4.340 -0.110 0.000 0.301 80 Q C 1.380 177.400 176.000 0.033 0.000 1.063 80 Q CA 0.234 56.038 55.803 0.002 0.000 0.952 80 Q CB 0.558 29.277 28.738 -0.031 0.000 1.166 80 Q HN 0.571 nan 8.270 nan 0.000 0.381 81 R N 2.321 122.819 120.500 -0.003 0.000 2.140 81 R HA 0.019 4.293 4.340 -0.110 0.000 0.213 81 R C -0.099 176.234 176.300 0.055 0.000 1.059 81 R CA 1.412 57.510 56.100 -0.004 0.000 1.000 81 R CB 0.421 30.589 30.300 -0.220 0.000 0.910 81 R HN 0.786 nan 8.270 nan 0.000 0.455 82 T N -0.455 114.096 114.554 -0.005 0.000 2.900 82 T HA 0.288 4.572 4.350 -0.110 0.000 0.295 82 T C -0.722 173.957 174.700 -0.036 0.000 1.044 82 T CA -1.133 60.961 62.100 -0.009 0.000 0.995 82 T CB 2.118 70.960 68.868 -0.044 0.000 1.072 82 T HN 0.166 nan 8.240 nan 0.000 0.473 83 D N 1.417 121.797 120.400 -0.033 0.000 2.447 83 D HA 0.293 4.867 4.640 -0.110 0.000 0.265 83 D C 1.144 177.358 176.300 -0.143 0.000 1.250 83 D CA -0.844 53.110 54.000 -0.076 0.000 1.046 83 D CB 0.612 41.392 40.800 -0.032 0.000 1.095 83 D HN 0.599 nan 8.370 nan 0.000 0.555 84 K N -1.317 118.916 120.400 -0.278 0.000 2.211 84 K HA -0.168 4.086 4.320 -0.110 0.000 0.204 84 K C 1.031 177.353 176.600 -0.463 0.000 1.047 84 K CA 1.255 57.285 56.287 -0.429 0.000 0.935 84 K CB -0.338 31.764 32.500 -0.664 0.000 0.728 84 K HN 0.421 nan 8.250 nan 0.000 0.452 85 Y N -0.399 119.869 120.300 -0.053 0.000 2.461 85 Y HA 0.187 4.668 4.550 -0.114 0.000 0.277 85 Y C 1.365 177.235 175.900 -0.050 0.000 1.182 85 Y CA 0.124 58.196 58.100 -0.047 0.000 1.276 85 Y CB 0.414 38.846 38.460 -0.046 0.000 1.087 85 Y HN 0.172 nan 8.280 nan 0.000 0.519 86 G N 0.950 109.758 108.800 0.013 0.000 2.153 86 G HA2 -0.314 3.580 3.960 -0.110 0.000 0.252 86 G HA3 -0.314 3.580 3.960 -0.110 0.000 0.252 86 G C 0.214 175.099 174.900 -0.025 0.000 0.994 86 G CA -0.290 44.802 45.100 -0.013 0.000 0.698 86 G HN 0.356 nan 8.290 nan 0.000 0.521 87 R N 0.234 120.734 120.500 0.000 0.000 2.357 87 R HA 0.502 4.776 4.340 -0.110 0.000 0.296 87 R C 1.014 177.280 176.300 -0.057 0.000 1.052 87 R CA -0.001 56.073 56.100 -0.043 0.000 0.988 87 R CB 0.997 31.303 30.300 0.010 0.000 1.025 87 R HN 0.275 nan 8.270 nan 0.000 0.469 88 G N 3.205 111.897 108.800 -0.180 0.000 2.343 88 G HA2 0.187 4.081 3.960 -0.110 0.000 0.254 88 G HA3 0.187 4.081 3.960 -0.110 0.000 0.254 88 G C -0.137 174.864 174.900 0.168 0.000 1.277 88 G CA -0.529 44.559 45.100 -0.020 0.000 0.909 88 G HN 0.403 nan 8.290 nan 0.000 0.502 89 L N 2.413 123.778 121.223 0.237 0.000 2.259 89 L HA 0.590 4.864 4.340 -0.110 0.000 0.288 89 L C 0.539 177.425 176.870 0.027 0.000 1.051 89 L CA -0.302 54.606 54.840 0.114 0.000 0.824 89 L CB 0.836 42.946 42.059 0.085 0.000 1.206 89 L HN 0.650 nan 8.230 nan 0.000 0.429 90 A N 2.974 125.716 122.820 -0.131 0.000 2.566 90 A HA 0.762 5.016 4.320 -0.110 0.000 0.292 90 A C -1.696 175.660 177.584 -0.380 0.000 1.112 90 A CA -0.519 51.302 52.037 -0.361 0.000 0.707 90 A CB 1.093 19.757 19.000 -0.559 0.000 1.302 90 A HN 0.427 nan 8.150 nan 0.000 0.409 91 Y N 0.790 121.029 120.300 -0.102 0.000 2.308 91 Y HA 0.572 5.047 4.550 -0.125 0.000 0.329 91 Y C 0.294 176.050 175.900 -0.239 0.000 1.111 91 Y CA -0.665 57.352 58.100 -0.139 0.000 1.179 91 Y CB 0.951 39.398 38.460 -0.022 0.000 1.201 91 Y HN 0.323 nan 8.280 nan 0.000 0.483 92 I N 3.823 124.268 120.570 -0.209 0.000 2.474 92 I HA 0.293 4.397 4.170 -0.110 0.000 0.294 92 I C -0.930 175.006 176.117 -0.302 0.000 1.005 92 I CA -1.685 59.486 61.300 -0.215 0.000 1.113 92 I CB 1.193 39.053 38.000 -0.234 0.000 1.289 92 I HN 0.529 nan 8.210 nan 0.000 0.436 93 Y N 3.281 123.529 120.300 -0.087 0.000 2.429 93 Y HA 0.707 5.170 4.550 -0.145 0.000 0.342 93 Y C 0.301 176.163 175.900 -0.062 0.000 1.004 93 Y CA -1.071 56.992 58.100 -0.063 0.000 1.075 93 Y CB 2.048 40.474 38.460 -0.056 0.000 1.214 93 Y HN 0.611 nan 8.280 nan 0.000 0.455 94 A N 1.968 124.836 122.820 0.081 0.000 2.311 94 A HA 0.547 4.801 4.320 -0.110 0.000 0.306 94 A C -0.705 176.902 177.584 0.038 0.000 1.189 94 A CA -0.818 51.236 52.037 0.029 0.000 0.791 94 A CB 0.136 19.122 19.000 -0.023 0.000 1.172 94 A HN 0.880 nan 8.150 nan 0.000 0.481 95 D N 2.160 122.578 120.400 0.031 0.000 2.720 95 D HA -0.210 4.364 4.640 -0.110 0.000 0.229 95 D C 1.272 177.595 176.300 0.037 0.000 1.198 95 D CA 2.600 56.613 54.000 0.022 0.000 0.639 95 D CB -1.181 39.623 40.800 0.006 0.000 1.003 95 D HN 1.878 nan 8.370 nan 0.000 0.411 96 G N -0.960 107.880 108.800 0.067 0.000 2.184 96 G HA2 -0.356 3.538 3.960 -0.110 0.000 0.264 96 G HA3 -0.356 3.538 3.960 -0.110 0.000 0.264 96 G C 0.257 175.252 174.900 0.158 0.000 0.975 96 G CA 0.586 45.732 45.100 0.077 0.000 0.642 96 G HN 0.395 nan 8.290 nan 0.000 0.536 97 K N 0.377 120.856 120.400 0.132 0.000 2.213 97 K HA 0.464 4.718 4.320 -0.110 0.000 0.270 97 K C 0.194 176.806 176.600 0.019 0.000 1.002 97 K CA -0.736 55.599 56.287 0.081 0.000 0.868 97 K CB 1.548 34.068 32.500 0.034 0.000 1.093 97 K HN 0.315 nan 8.250 nan 0.000 0.454 98 M N 4.454 123.993 119.600 -0.101 0.000 2.146 98 M HA -0.003 4.412 4.480 -0.110 0.000 0.352 98 M C 0.850 177.025 176.300 -0.209 0.000 1.343 98 M CA -0.091 54.953 55.300 -0.427 0.000 1.115 98 M CB 0.859 33.097 32.600 -0.602 0.000 1.657 98 M HN 0.355 nan 8.290 nan 0.000 0.471 99 V N 5.459 125.257 119.914 -0.192 0.000 2.407 99 V HA -0.295 3.759 4.120 -0.110 0.000 0.248 99 V C 1.878 177.974 176.094 0.003 0.000 1.055 99 V CA 2.156 64.431 62.300 -0.043 0.000 1.049 99 V CB -1.016 30.779 31.823 -0.047 0.000 0.662 99 V HN 0.864 nan 8.190 nan 0.000 0.455 100 N N 0.109 118.779 118.700 -0.050 0.000 2.069 100 N HA -0.258 4.416 4.740 -0.110 0.000 0.191 100 N C 1.982 177.502 175.510 0.017 0.000 1.031 100 N CA 1.662 54.721 53.050 0.015 0.000 0.852 100 N CB -0.185 38.348 38.487 0.076 0.000 1.018 100 N HN 0.632 nan 8.380 nan 0.000 0.423 101 E N 1.241 121.423 120.200 -0.030 0.000 2.077 101 E HA -0.142 4.142 4.350 -0.110 0.000 0.193 101 E C 2.024 178.628 176.600 0.008 0.000 0.989 101 E CA 0.991 57.378 56.400 -0.022 0.000 0.800 101 E CB -0.017 29.642 29.700 -0.069 0.000 0.746 101 E HN 0.327 nan 8.360 nan 0.000 0.452 102 A N 1.055 123.904 122.820 0.047 0.000 1.902 102 A HA -0.136 4.118 4.320 -0.110 0.000 0.217 102 A C 2.211 179.809 177.584 0.023 0.000 1.181 102 A CA 1.009 53.120 52.037 0.124 0.000 0.623 102 A CB -0.651 18.534 19.000 0.308 0.000 0.818 102 A HN 0.318 nan 8.150 nan 0.000 0.443 103 L N -0.521 120.732 121.223 0.049 0.000 2.079 103 L HA -0.178 4.096 4.340 -0.110 0.000 0.210 103 L C 2.515 179.303 176.870 -0.137 0.000 1.081 103 L CA 1.114 55.885 54.840 -0.115 0.000 0.752 103 L CB -0.384 41.687 42.059 0.019 0.000 0.896 103 L HN 0.269 nan 8.230 nan 0.000 0.433 104 V N -0.516 119.374 119.914 -0.040 0.000 2.358 104 V HA -0.239 3.815 4.120 -0.110 0.000 0.246 104 V C 2.582 178.678 176.094 0.003 0.000 1.047 104 V CA 1.642 63.944 62.300 0.004 0.000 1.035 104 V CB -0.561 31.287 31.823 0.041 0.000 0.658 104 V HN 0.403 nan 8.190 nan 0.000 0.452 105 R N 0.534 121.018 120.500 -0.027 0.000 2.120 105 R HA -0.133 4.141 4.340 -0.110 0.000 0.234 105 R C 2.075 178.335 176.300 -0.066 0.000 1.123 105 R CA 1.456 57.539 56.100 -0.028 0.000 0.975 105 R CB -0.425 29.866 30.300 -0.015 0.000 0.866 105 R HN 0.428 nan 8.270 nan 0.000 0.446 106 Q N -0.560 119.133 119.800 -0.179 0.000 2.451 106 Q HA 0.162 4.436 4.340 -0.110 0.000 0.206 106 Q C 0.641 176.523 176.000 -0.195 0.000 0.947 106 Q CA 0.907 56.555 55.803 -0.260 0.000 0.937 106 Q CB 0.421 28.782 28.738 -0.629 0.000 1.025 106 Q HN 0.599 nan 8.270 nan 0.000 0.511 107 G N 1.216 109.953 108.800 -0.104 0.000 2.198 107 G HA2 -0.254 3.641 3.960 -0.110 0.000 0.257 107 G HA3 -0.254 3.641 3.960 -0.110 0.000 0.257 107 G C 0.499 175.204 174.900 -0.326 0.000 1.042 107 G CA 0.434 45.466 45.100 -0.113 0.000 0.791 107 G HN 0.406 nan 8.290 nan 0.000 0.502 108 L N -0.847 120.216 121.223 -0.267 0.000 2.693 108 L HA 0.634 4.908 4.340 -0.110 0.000 0.235 108 L C 1.206 177.982 176.870 -0.158 0.000 1.127 108 L CA 0.715 55.414 54.840 -0.235 0.000 0.914 108 L CB 0.295 42.211 42.059 -0.237 0.000 1.193 108 L HN 0.607 nan 8.230 nan 0.000 0.502 109 A N -0.156 122.582 122.820 -0.136 0.000 2.594 109 A HA 0.631 4.885 4.320 -0.110 0.000 0.295 109 A C -1.083 176.477 177.584 -0.041 0.000 1.071 109 A CA -0.655 51.339 52.037 -0.071 0.000 0.685 109 A CB 1.515 20.510 19.000 -0.008 0.000 1.285 109 A HN -0.028 nan 8.150 nan 0.000 0.405 110 K N 0.516 120.900 120.400 -0.027 0.000 2.095 110 K HA 0.596 4.851 4.320 -0.110 0.000 0.252 110 K C -0.520 176.118 176.600 0.063 0.000 0.977 110 K CA -0.730 55.596 56.287 0.065 0.000 0.900 110 K CB 1.886 34.403 32.500 0.027 0.000 1.060 110 K HN 0.441 nan 8.250 nan 0.000 0.449 111 V N 1.940 121.906 119.914 0.087 0.000 2.655 111 V HA 0.346 4.400 4.120 -0.110 0.000 0.300 111 V C 0.099 176.179 176.094 -0.022 0.000 1.044 111 V CA 0.347 62.673 62.300 0.044 0.000 1.095 111 V CB 0.635 32.483 31.823 0.042 0.000 0.952 111 V HN 0.957 nan 8.190 nan 0.000 0.485 112 A N 3.680 126.466 122.820 -0.056 0.000 2.566 112 A HA 0.688 4.942 4.320 -0.110 0.000 0.290 112 A C -0.999 176.467 177.584 -0.196 0.000 1.071 112 A CA -0.735 51.158 52.037 -0.240 0.000 0.658 112 A CB 0.520 19.290 19.000 -0.382 0.000 1.285 112 A HN 1.002 nan 8.150 nan 0.000 0.427 113 Y N -1.924 118.271 120.300 -0.175 0.000 3.168 113 Y HA -0.163 4.322 4.550 -0.108 0.000 0.207 113 Y C 0.221 175.812 175.900 -0.515 0.000 1.280 113 Y CA 0.483 58.366 58.100 -0.360 0.000 1.235 113 Y CB -2.285 36.175 38.460 0.000 0.000 1.370 113 Y HN 0.600 nan 8.280 nan 0.000 0.537 114 V N 1.419 121.062 119.914 -0.452 0.000 2.339 114 V HA 0.273 4.327 4.120 -0.110 0.000 0.261 114 V C 0.057 175.950 176.094 -0.335 0.000 1.058 114 V CA -0.554 61.592 62.300 -0.256 0.000 0.897 114 V CB -0.208 31.539 31.823 -0.128 0.000 1.052 114 V HN 0.200 nan 8.190 nan 0.000 0.480 115 Y N 2.265 122.620 120.300 0.092 0.000 2.429 115 Y HA 0.537 5.018 4.550 -0.114 0.000 0.342 115 Y C 0.468 176.404 175.900 0.060 0.000 1.004 115 Y CA -1.916 56.228 58.100 0.074 0.000 1.075 115 Y CB 1.256 39.762 38.460 0.076 0.000 1.214 115 Y HN 0.436 nan 8.280 nan 0.000 0.455 116 K N 1.225 121.759 120.400 0.223 0.000 2.510 116 K HA 0.122 4.376 4.320 -0.110 0.000 0.272 116 K C 1.137 177.811 176.600 0.123 0.000 1.025 116 K CA 1.828 58.196 56.287 0.136 0.000 1.134 116 K CB -0.509 32.056 32.500 0.107 0.000 0.827 116 K HN 0.911 nan 8.250 nan 0.000 0.485 117 G N 3.333 112.190 108.800 0.096 0.000 2.304 117 G HA2 -0.314 3.580 3.960 -0.110 0.000 0.252 117 G HA3 -0.314 3.580 3.960 -0.110 0.000 0.252 117 G C 0.409 175.371 174.900 0.104 0.000 1.014 117 G CA 0.389 45.540 45.100 0.085 0.000 0.619 117 G HN 0.634 nan 8.290 nan 0.000 0.525 118 N N 1.334 120.113 118.700 0.132 0.000 2.535 118 N HA 0.271 4.945 4.740 -0.110 0.000 0.294 118 N C 0.449 176.057 175.510 0.163 0.000 1.408 118 N CA 0.347 53.482 53.050 0.142 0.000 0.927 118 N CB 0.265 38.838 38.487 0.144 0.000 1.276 118 N HN 0.680 nan 8.380 nan 0.000 0.505 119 N N -1.765 117.024 118.700 0.149 0.000 2.451 119 N HA 0.082 4.757 4.740 -0.110 0.000 0.271 119 N C 0.473 176.044 175.510 0.102 0.000 1.410 119 N CA -0.243 52.894 53.050 0.145 0.000 0.884 119 N CB -0.256 38.289 38.487 0.096 0.000 1.332 119 N HN -0.249 nan 8.380 nan 0.000 0.498 120 T N -0.163 114.434 114.554 0.071 0.000 2.720 120 T HA -0.113 4.171 4.350 -0.110 0.000 0.268 120 T C 0.558 175.118 174.700 -0.234 0.000 1.037 120 T CA 1.314 63.332 62.100 -0.137 0.000 1.144 120 T CB -0.257 68.437 68.868 -0.291 0.000 0.864 120 T HN 0.450 nan 8.240 nan 0.000 0.444 121 H N 0.539 119.610 119.070 0.001 0.000 2.507 121 H HA 0.303 4.786 4.556 -0.121 0.000 0.294 121 H C 1.811 177.143 175.328 0.006 0.000 1.064 121 H CA -0.128 55.859 56.048 -0.102 0.000 1.138 121 H CB -0.040 29.487 29.762 -0.392 0.000 1.515 121 H HN 0.571 nan 8.280 nan 0.000 0.547 122 E N 1.118 121.395 120.200 0.129 0.000 2.049 122 E HA -0.214 4.071 4.350 -0.110 0.000 0.198 122 E C 1.369 178.007 176.600 0.064 0.000 1.007 122 E CA 1.229 57.688 56.400 0.097 0.000 0.809 122 E CB 0.427 30.167 29.700 0.067 0.000 0.749 122 E HN 0.250 nan 8.360 nan 0.000 0.450 123 Q N 0.235 120.065 119.800 0.049 0.000 2.119 123 Q HA -0.145 4.129 4.340 -0.110 0.000 0.201 123 Q C 2.326 178.340 176.000 0.025 0.000 0.972 123 Q CA 0.725 56.545 55.803 0.028 0.000 0.847 123 Q CB -0.471 28.279 28.738 0.020 0.000 0.903 123 Q HN 0.324 nan 8.270 nan 0.000 0.433 124 L N 0.236 121.482 121.223 0.038 0.000 2.042 124 L HA -0.181 4.093 4.340 -0.110 0.000 0.210 124 L C 1.946 178.821 176.870 0.008 0.000 1.076 124 L CA 1.417 56.267 54.840 0.015 0.000 0.749 124 L CB -0.568 41.492 42.059 0.003 0.000 0.893 124 L HN 0.124 nan 8.230 nan 0.000 0.432 125 L N -0.817 120.424 121.223 0.030 0.000 2.109 125 L HA -0.068 4.206 4.340 -0.110 0.000 0.207 125 L C 2.653 179.536 176.870 0.022 0.000 1.086 125 L CA 1.442 56.301 54.840 0.033 0.000 0.760 125 L CB -0.688 41.414 42.059 0.070 0.000 0.910 125 L HN 0.200 nan 8.230 nan 0.000 0.437 126 R N -0.574 119.935 120.500 0.015 0.000 2.115 126 R HA -0.172 4.102 4.340 -0.110 0.000 0.230 126 R C 2.194 178.477 176.300 -0.028 0.000 1.111 126 R CA 1.081 57.177 56.100 -0.007 0.000 0.976 126 R CB -0.254 30.040 30.300 -0.010 0.000 0.870 126 R HN 0.300 nan 8.270 nan 0.000 0.445 127 K N 0.978 121.365 120.400 -0.021 0.000 2.057 127 K HA -0.127 4.128 4.320 -0.110 0.000 0.207 127 K C 2.055 178.633 176.600 -0.037 0.000 1.049 127 K CA 1.463 57.731 56.287 -0.031 0.000 0.931 127 K CB -0.092 32.396 32.500 -0.021 0.000 0.714 127 K HN 0.135 nan 8.250 nan 0.000 0.440 128 A N 1.112 123.919 122.820 -0.022 0.000 1.933 128 A HA -0.211 4.043 4.320 -0.110 0.000 0.218 128 A C 2.015 179.586 177.584 -0.022 0.000 1.175 128 A CA 1.786 53.812 52.037 -0.018 0.000 0.628 128 A CB -0.540 18.458 19.000 -0.004 0.000 0.814 128 A HN 0.592 nan 8.150 nan 0.000 0.444 129 E N -0.200 119.988 120.200 -0.019 0.000 2.072 129 E HA -0.092 4.192 4.350 -0.110 0.000 0.191 129 E C 2.135 178.623 176.600 -0.187 0.000 0.985 129 E CA 0.925 57.309 56.400 -0.027 0.000 0.801 129 E CB -0.242 29.462 29.700 0.007 0.000 0.750 129 E HN 0.533 nan 8.360 nan 0.000 0.452 130 A N 0.613 123.331 122.820 -0.170 0.000 1.933 130 A HA -0.243 4.011 4.320 -0.110 0.000 0.218 130 A C 2.094 179.561 177.584 -0.195 0.000 1.175 130 A CA 1.748 53.656 52.037 -0.215 0.000 0.628 130 A CB -0.513 18.401 19.000 -0.143 0.000 0.814 130 A HN 0.276 nan 8.150 nan 0.000 0.444 131 Q N -0.384 119.340 119.800 -0.127 0.000 2.083 131 Q HA 0.090 4.364 4.340 -0.110 0.000 0.198 131 Q C 2.076 178.019 176.000 -0.095 0.000 0.969 131 Q CA 1.826 57.573 55.803 -0.094 0.000 0.838 131 Q CB -0.562 28.142 28.738 -0.056 0.000 0.900 131 Q HN 0.537 nan 8.270 nan 0.000 0.436 132 A N 0.549 123.321 122.820 -0.080 0.000 1.908 132 A HA -0.230 4.024 4.320 -0.110 0.000 0.218 132 A C 2.056 179.589 177.584 -0.086 0.000 1.181 132 A CA 1.840 53.874 52.037 -0.006 0.000 0.627 132 A CB -0.557 18.530 19.000 0.145 0.000 0.818 132 A HN 0.374 nan 8.150 nan 0.000 0.445 133 K N -0.276 119.858 120.400 -0.443 0.000 2.057 133 K HA -0.127 4.127 4.320 -0.110 0.000 0.206 133 K C 2.165 178.599 176.600 -0.276 0.000 1.050 133 K CA 1.552 57.440 56.287 -0.665 0.000 0.935 133 K CB -0.156 31.715 32.500 -1.050 0.000 0.715 133 K HN 0.446 nan 8.250 nan 0.000 0.439 134 K N 0.917 121.189 120.400 -0.214 0.000 2.152 134 K HA -0.165 4.089 4.320 -0.110 0.000 0.206 134 K C 0.880 177.437 176.600 -0.073 0.000 1.048 134 K CA 1.694 57.906 56.287 -0.125 0.000 0.933 134 K CB 0.127 32.563 32.500 -0.106 0.000 0.721 134 K HN 0.211 nan 8.250 nan 0.000 0.447 135 E N 0.385 120.550 120.200 -0.057 0.000 2.465 135 E HA 0.015 4.299 4.350 -0.110 0.000 0.191 135 E C -0.545 176.057 176.600 0.005 0.000 1.053 135 E CA -0.128 56.259 56.400 -0.022 0.000 0.869 135 E CB 0.521 30.211 29.700 -0.016 0.000 0.977 135 E HN 0.114 nan 8.360 nan 0.000 0.483 136 K N 0.503 120.913 120.400 0.017 0.000 3.071 136 K HA -0.213 4.041 4.320 -0.110 0.000 0.262 136 K C -0.480 176.166 176.600 0.077 0.000 0.977 136 K CA 0.664 56.996 56.287 0.074 0.000 0.721 136 K CB -2.135 30.391 32.500 0.043 0.000 1.293 136 K HN 0.324 nan 8.250 nan 0.000 0.475 137 L N 1.228 122.508 121.223 0.095 0.000 2.360 137 L HA 0.063 4.338 4.340 -0.110 0.000 0.276 137 L C 1.553 178.344 176.870 -0.131 0.000 1.121 137 L CA 0.079 54.922 54.840 0.005 0.000 0.845 137 L CB 0.411 42.472 42.059 0.004 0.000 1.143 137 L HN 0.342 nan 8.230 nan 0.000 0.452 138 N N 2.126 120.661 118.700 -0.275 0.000 1.758 138 N HA -0.365 4.310 4.740 -0.110 0.000 0.152 138 N C 1.187 175.971 175.510 -1.211 0.000 0.558 138 N CA 2.584 55.165 53.050 -0.782 0.000 1.229 138 N CB -0.757 37.314 38.487 -0.693 0.000 1.337 138 N HN 0.789 nan 8.380 nan 0.000 0.432 139 I N -2.464 117.379 120.570 -1.211 0.000 2.700 139 I HA -0.080 4.024 4.170 -0.110 0.000 0.261 139 I C 1.598 177.275 176.117 -0.734 0.000 1.219 139 I CA 1.541 62.247 61.300 -0.990 0.000 1.463 139 I CB -0.613 36.818 38.000 -0.949 0.000 1.092 139 I HN 0.390 nan 8.210 nan 0.000 0.452 140 W N 2.363 123.515 121.300 -0.245 0.000 3.278 140 W HA 0.230 4.823 4.660 -0.112 0.000 0.308 140 W C 1.729 178.186 176.519 -0.105 0.000 1.253 140 W CA -0.204 57.057 57.345 -0.139 0.000 1.759 140 W CB 0.004 29.390 29.460 -0.123 0.000 1.093 140 W HN 0.144 nan 8.180 nan 0.000 0.648 141 S N 0.000 115.715 115.700 0.025 0.000 2.498 141 S HA 0.000 4.404 4.470 -0.110 0.000 0.327 141 S CA 0.000 58.225 58.200 0.042 0.000 1.107 141 S CB 0.000 63.212 63.200 0.021 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517