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 1s1j_1_A DATA FIRST_RESID 7 DATA SEQUENCE KEAVIIMNVA AHHGSELNGE LLLNSIQQAG FIFGDMNIYH RHLSPDGSGP DATA SEQUENCE ALFSLANMVK PGTFDPEMKD FTTPGVTIFM QVPSYGDELQ LFKLMLQSAQ DATA SEQUENCE HIADEVGGVV LDDQRRMMTP QKLREYQDII REVKDA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.596 176.600 -0.006 0.000 0.988 7 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 7 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 8 E N -0.037 120.161 120.200 -0.002 0.000 2.447 8 E HA 0.768 5.119 4.350 0.000 0.000 0.279 8 E C -1.674 174.930 176.600 0.008 0.000 1.053 8 E CA -1.216 55.184 56.400 -0.001 0.000 0.840 8 E CB 2.038 31.737 29.700 -0.001 0.000 1.409 8 E HN 0.967 nan 8.360 nan 0.000 0.461 9 A N 0.187 123.017 122.820 0.016 0.000 2.567 9 A HA 0.533 4.853 4.320 0.000 0.000 0.291 9 A C -1.743 175.871 177.584 0.050 0.000 1.048 9 A CA -0.584 51.471 52.037 0.030 0.000 0.661 9 A CB 1.601 20.618 19.000 0.029 0.000 1.288 9 A HN 0.407 nan 8.150 nan 0.000 0.424 10 V N 2.332 122.287 119.914 0.068 0.000 2.378 10 V HA 0.395 4.515 4.120 0.000 0.000 0.288 10 V C -0.447 175.715 176.094 0.113 0.000 1.016 10 V CA -0.557 61.805 62.300 0.105 0.000 0.840 10 V CB 1.328 33.212 31.823 0.101 0.000 0.994 10 V HN 0.647 nan 8.190 nan 0.000 0.431 11 I N 6.285 126.916 120.570 0.103 0.000 2.352 11 I HA 0.411 4.581 4.170 0.000 0.000 0.290 11 I C -0.033 176.114 176.117 0.050 0.000 1.036 11 I CA 0.115 61.436 61.300 0.035 0.000 1.336 11 I CB 0.754 38.725 38.000 -0.048 0.000 1.407 11 I HN 0.463 nan 8.210 nan 0.000 0.497 12 I N 7.808 128.417 120.570 0.065 0.000 2.498 12 I HA 0.493 4.663 4.170 0.000 0.000 0.290 12 I C -0.041 176.138 176.117 0.104 0.000 1.032 12 I CA -0.580 60.789 61.300 0.116 0.000 1.073 12 I CB 1.942 40.032 38.000 0.149 0.000 1.251 12 I HN 0.558 nan 8.210 nan 0.000 0.426 13 M N 4.406 124.050 119.600 0.074 0.000 2.618 13 M HA 0.643 5.123 4.480 0.000 0.000 0.281 13 M C -1.924 174.424 176.300 0.080 0.000 1.267 13 M CA -0.755 54.598 55.300 0.089 0.000 0.845 13 M CB 2.768 35.376 32.600 0.013 0.000 1.732 13 M HN 0.321 nan 8.290 nan 0.000 0.461 14 N N 0.374 119.118 118.700 0.072 0.000 2.321 14 N HA 0.692 5.432 4.740 0.000 0.000 0.290 14 N C -1.774 173.754 175.510 0.029 0.000 1.212 14 N CA -0.597 52.486 53.050 0.056 0.000 0.767 14 N CB 3.124 41.645 38.487 0.056 0.000 1.494 14 N HN 0.522 nan 8.380 nan 0.000 0.479 15 V N 0.987 120.912 119.914 0.019 0.000 2.380 15 V HA 0.597 4.717 4.120 0.000 0.000 0.286 15 V C -0.278 175.808 176.094 -0.012 0.000 1.015 15 V CA -0.543 61.753 62.300 -0.006 0.000 0.834 15 V CB 0.830 32.647 31.823 -0.011 0.000 1.009 15 V HN 0.838 nan 8.190 nan 0.000 0.428 16 A N 3.938 126.735 122.820 -0.038 0.000 2.322 16 A HA 0.998 5.318 4.320 0.000 0.000 0.327 16 A C 0.195 177.715 177.584 -0.108 0.000 1.134 16 A CA -0.237 51.772 52.037 -0.048 0.000 0.831 16 A CB 1.533 20.514 19.000 -0.032 0.000 1.288 16 A HN 1.150 nan 8.150 nan 0.000 0.472 17 A N 0.030 122.800 122.820 -0.083 0.000 2.304 17 A HA 0.557 4.877 4.320 0.000 0.000 0.271 17 A C -0.065 177.452 177.584 -0.112 0.000 1.091 17 A CA -0.343 51.634 52.037 -0.100 0.000 0.812 17 A CB -0.353 18.632 19.000 -0.026 0.000 1.056 17 A HN 0.923 nan 8.150 nan 0.000 0.489 18 H N 0.852 119.934 119.070 0.020 0.000 2.871 18 H HA 0.075 4.631 4.556 0.001 0.000 0.355 18 H C 0.771 176.135 175.328 0.060 0.000 1.092 18 H CA 0.732 56.807 56.048 0.046 0.000 1.420 18 H CB 0.224 30.012 29.762 0.043 0.000 1.400 18 H HN 0.707 nan 8.280 nan 0.000 0.604 19 H N 1.541 120.687 119.070 0.127 0.000 3.064 19 H HA -0.044 4.512 4.556 0.000 0.000 0.329 19 H C 1.172 176.541 175.328 0.068 0.000 1.020 19 H CA 1.493 57.585 56.048 0.073 0.000 1.402 19 H CB 0.078 29.874 29.762 0.057 0.000 1.379 19 H HN 1.023 nan 8.280 nan 0.000 0.594 20 G N 3.296 112.081 108.800 -0.025 0.000 2.147 20 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 20 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 20 G C 0.158 175.083 174.900 0.042 0.000 1.005 20 G CA 0.779 45.925 45.100 0.077 0.000 0.713 20 G HN 0.885 nan 8.290 nan 0.000 0.515 21 S N -1.369 114.339 115.700 0.014 0.000 2.615 21 S HA 0.724 5.194 4.470 0.000 0.000 0.269 21 S C -1.288 173.315 174.600 0.005 0.000 1.161 21 S CA -0.122 58.095 58.200 0.028 0.000 0.817 21 S CB 2.031 65.276 63.200 0.075 0.000 1.131 21 S HN 0.419 nan 8.310 nan 0.000 0.467 22 E N 0.986 121.192 120.200 0.009 0.000 2.340 22 E HA 0.471 4.821 4.350 0.000 0.000 0.273 22 E C -1.044 175.553 176.600 -0.005 0.000 0.891 22 E CA -0.751 55.650 56.400 0.001 0.000 0.757 22 E CB 1.782 31.486 29.700 0.006 0.000 1.231 22 E HN 0.585 nan 8.360 nan 0.000 0.439 23 L N 2.081 123.298 121.223 -0.011 0.000 2.439 23 L HA 0.161 4.501 4.340 0.000 0.000 0.269 23 L C 0.751 177.570 176.870 -0.085 0.000 1.179 23 L CA -0.350 54.471 54.840 -0.033 0.000 0.828 23 L CB 0.122 42.168 42.059 -0.021 0.000 1.106 23 L HN 0.431 nan 8.230 nan 0.000 0.467 24 N N 1.645 120.281 118.700 -0.108 0.000 2.431 24 N HA 0.000 4.740 4.740 0.000 0.000 0.265 24 N C 0.928 176.254 175.510 -0.308 0.000 1.184 24 N CA 0.475 53.418 53.050 -0.178 0.000 0.943 24 N CB 1.736 40.150 38.487 -0.122 0.000 1.080 24 N HN 0.779 nan 8.380 nan 0.000 0.477 25 G N 3.654 112.079 108.800 -0.625 0.000 2.553 25 G HA2 -0.327 3.634 3.960 0.000 0.000 0.218 25 G HA3 -0.327 3.634 3.960 0.000 0.000 0.218 25 G C 1.081 175.656 174.900 -0.543 0.000 1.195 25 G CA 0.936 45.314 45.100 -1.203 0.000 0.779 25 G HN 0.800 nan 8.290 nan 0.000 0.577 26 E N -0.365 119.626 120.200 -0.350 0.000 2.058 26 E HA -0.148 4.202 4.350 0.000 0.000 0.194 26 E C 2.450 178.989 176.600 -0.101 0.000 0.997 26 E CA 1.065 57.386 56.400 -0.133 0.000 0.801 26 E CB -0.230 29.419 29.700 -0.085 0.000 0.746 26 E HN 0.305 nan 8.360 nan 0.000 0.450 27 L N 0.774 121.928 121.223 -0.115 0.000 2.083 27 L HA -0.135 4.205 4.340 0.000 0.000 0.209 27 L C 2.268 179.087 176.870 -0.085 0.000 1.083 27 L CA 1.274 56.065 54.840 -0.082 0.000 0.752 27 L CB -0.603 41.411 42.059 -0.075 0.000 0.899 27 L HN 0.287 nan 8.230 nan 0.000 0.433 28 L N -0.743 120.414 121.223 -0.110 0.000 1.994 28 L HA -0.204 4.136 4.340 0.000 0.000 0.208 28 L C 2.311 179.092 176.870 -0.148 0.000 1.071 28 L CA 1.904 56.681 54.840 -0.106 0.000 0.745 28 L CB -0.746 41.272 42.059 -0.068 0.000 0.892 28 L HN 0.279 nan 8.230 nan 0.000 0.431 29 L N -0.268 120.884 121.223 -0.118 0.000 2.127 29 L HA -0.225 4.116 4.340 0.000 0.000 0.211 29 L C 2.365 179.156 176.870 -0.131 0.000 1.089 29 L CA 1.188 55.939 54.840 -0.149 0.000 0.757 29 L CB -0.819 41.245 42.059 0.008 0.000 0.899 29 L HN 0.435 nan 8.230 nan 0.000 0.434 30 N N -0.287 118.369 118.700 -0.073 0.000 2.171 30 N HA -0.132 4.608 4.740 0.000 0.000 0.184 30 N C 2.145 177.637 175.510 -0.031 0.000 1.021 30 N CA 1.716 54.743 53.050 -0.038 0.000 0.854 30 N CB -0.137 38.338 38.487 -0.020 0.000 0.994 30 N HN 0.371 nan 8.380 nan 0.000 0.426 31 S N 1.150 116.826 115.700 -0.039 0.000 2.368 31 S HA -0.012 4.458 4.470 0.000 0.000 0.224 31 S C 2.161 176.760 174.600 -0.003 0.000 1.029 31 S CA 0.533 58.742 58.200 0.015 0.000 0.988 31 S CB -0.652 62.552 63.200 0.007 0.000 0.838 31 S HN 0.216 nan 8.310 nan 0.000 0.462 32 I N 1.756 122.237 120.570 -0.149 0.000 2.208 32 I HA -0.238 3.932 4.170 0.000 0.000 0.245 32 I C 3.097 179.167 176.117 -0.078 0.000 1.097 32 I CA 1.873 63.015 61.300 -0.263 0.000 1.363 32 I CB -0.444 37.097 38.000 -0.763 0.000 1.051 32 I HN 0.475 nan 8.210 nan 0.000 0.413 33 Q N 0.716 120.461 119.800 -0.091 0.000 2.046 33 Q HA -0.254 4.087 4.340 0.000 0.000 0.200 33 Q C 2.224 178.250 176.000 0.044 0.000 0.975 33 Q CA 1.523 57.340 55.803 0.023 0.000 0.836 33 Q CB 0.021 28.774 28.738 0.025 0.000 0.896 33 Q HN 0.533 nan 8.270 nan 0.000 0.428 34 Q N -0.489 119.331 119.800 0.034 0.000 2.170 34 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 34 Q C 1.874 177.847 176.000 -0.046 0.000 0.976 34 Q CA 1.084 56.903 55.803 0.027 0.000 0.858 34 Q CB -0.089 28.707 28.738 0.097 0.000 0.907 34 Q HN 0.441 nan 8.270 nan 0.000 0.433 35 A N 0.073 122.892 122.820 -0.003 0.000 2.172 35 A HA 0.122 4.442 4.320 0.000 0.000 0.216 35 A C 1.616 179.156 177.584 -0.073 0.000 1.154 35 A CA 1.141 53.151 52.037 -0.044 0.000 0.701 35 A CB -0.356 18.787 19.000 0.238 0.000 0.789 35 A HN 0.503 nan 8.150 nan 0.000 0.465 36 G N -2.795 105.988 108.800 -0.028 0.000 2.179 36 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 36 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 36 G C 0.007 174.842 174.900 -0.108 0.000 0.990 36 G CA -0.063 44.977 45.100 -0.100 0.000 0.646 36 G HN 0.298 nan 8.290 nan 0.000 0.517 37 F N 0.048 120.002 119.950 0.007 0.000 2.410 37 F HA 0.687 5.214 4.527 -0.000 0.000 0.334 37 F C 0.633 176.572 175.800 0.232 0.000 1.134 37 F CA -0.429 57.626 58.000 0.091 0.000 1.227 37 F CB 1.135 40.164 39.000 0.049 0.000 1.194 37 F HN 0.102 nan 8.300 nan 0.000 0.571 38 I N 3.390 124.261 120.570 0.502 0.000 2.499 38 I HA 0.363 4.533 4.170 0.000 0.000 0.288 38 I C -1.239 175.084 176.117 0.343 0.000 1.048 38 I CA -0.991 60.548 61.300 0.398 0.000 1.062 38 I CB 0.786 38.909 38.000 0.205 0.000 1.238 38 I HN 0.371 nan 8.210 nan 0.000 0.426 39 F N 7.525 127.460 119.950 -0.024 0.000 2.578 39 F HA 0.600 5.128 4.527 0.001 0.000 0.376 39 F C 0.681 176.437 175.800 -0.074 0.000 1.085 39 F CA 1.601 59.335 58.000 -0.443 0.000 1.260 39 F CB 0.345 38.995 39.000 -0.584 0.000 1.095 39 F HN 0.699 nan 8.300 nan 0.000 0.573 40 G N 4.400 112.868 108.800 -0.553 0.000 2.795 40 G HA2 0.055 4.015 3.960 0.000 0.000 0.127 40 G HA3 0.055 4.015 3.960 0.000 0.000 0.127 40 G C -1.097 173.666 174.900 -0.228 0.000 1.203 40 G CA -0.319 44.662 45.100 -0.198 0.000 1.145 40 G HN 0.660 nan 8.290 nan 0.000 0.580 41 D N 0.832 121.185 120.400 -0.079 0.000 2.648 41 D HA -0.029 4.611 4.640 0.000 0.000 0.229 41 D C 1.157 177.477 176.300 0.033 0.000 1.119 41 D CA 1.213 55.179 54.000 -0.057 0.000 0.850 41 D CB 0.044 40.747 40.800 -0.162 0.000 1.169 41 D HN 0.591 nan 8.370 nan 0.000 0.489 42 M N 1.760 121.359 119.600 -0.003 0.000 2.899 42 M HA -0.324 4.156 4.480 0.000 0.000 0.195 42 M C 0.100 176.378 176.300 -0.036 0.000 0.603 42 M CA 0.757 56.066 55.300 0.015 0.000 0.712 42 M CB -1.829 30.819 32.600 0.079 0.000 2.569 42 M HN 0.603 nan 8.290 nan 0.000 0.406 43 N N 0.442 119.039 118.700 -0.172 0.000 2.754 43 N HA -0.153 4.587 4.740 0.000 0.000 0.248 43 N C -0.496 174.820 175.510 -0.324 0.000 1.093 43 N CA 1.759 54.647 53.050 -0.269 0.000 0.699 43 N CB -1.498 37.050 38.487 0.101 0.000 1.016 43 N HN 0.911 nan 8.380 nan 0.000 0.552 44 I N -5.202 115.083 120.570 -0.475 0.000 3.343 44 I HA 0.602 4.773 4.170 0.000 0.000 0.315 44 I C -0.482 175.282 176.117 -0.587 0.000 1.153 44 I CA -1.197 59.972 61.300 -0.218 0.000 0.952 44 I CB 1.216 39.214 38.000 -0.003 0.000 1.287 44 I HN -0.214 nan 8.210 nan 0.000 0.472 45 Y N 0.108 120.218 120.300 -0.317 0.000 2.320 45 Y HA 0.570 5.120 4.550 -0.000 0.000 0.324 45 Y C -0.575 175.055 175.900 -0.451 0.000 1.190 45 Y CA 0.199 58.135 58.100 -0.273 0.000 1.215 45 Y CB 1.200 39.550 38.460 -0.183 0.000 1.221 45 Y HN 0.485 nan 8.280 nan 0.000 0.486 46 H N 0.157 119.437 119.070 0.351 0.000 2.771 46 H HA 0.485 5.041 4.556 0.000 0.000 0.361 46 H C -1.132 174.166 175.328 -0.051 0.000 1.108 46 H CA -1.149 54.955 56.048 0.093 0.000 1.201 46 H CB 1.470 31.112 29.762 -0.200 0.000 1.681 46 H HN 0.305 nan 8.280 nan 0.000 0.534 47 R N 2.006 122.250 120.500 -0.427 0.000 2.215 47 R HA 0.300 4.640 4.340 0.000 0.000 0.336 47 R C -1.104 174.829 176.300 -0.612 0.000 0.996 47 R CA -0.544 55.094 56.100 -0.770 0.000 0.847 47 R CB -0.524 28.800 30.300 -1.627 0.000 1.127 47 R HN 0.673 nan 8.270 nan 0.000 0.465 48 H N 2.327 121.194 119.070 -0.338 0.000 2.544 48 H HA 0.188 4.745 4.556 0.001 0.000 0.365 48 H C -0.006 175.169 175.328 -0.254 0.000 1.268 48 H CA -0.535 55.360 56.048 -0.255 0.000 1.400 48 H CB 0.755 30.414 29.762 -0.171 0.000 1.538 48 H HN 0.362 nan 8.280 nan 0.000 0.597 49 L N 1.010 122.181 121.223 -0.087 0.000 2.955 49 L HA 0.307 4.648 4.340 0.000 0.000 0.238 49 L C -0.816 176.005 176.870 -0.081 0.000 1.359 49 L CA 0.603 55.375 54.840 -0.113 0.000 1.214 49 L CB -1.701 40.259 42.059 -0.165 0.000 1.600 49 L HN 0.460 nan 8.230 nan 0.000 0.442 50 S N 0.187 115.848 115.700 -0.065 0.000 2.606 50 S HA 0.299 4.770 4.470 0.000 0.000 0.290 50 S C -2.762 171.795 174.600 -0.071 0.000 1.103 50 S CA -0.526 57.635 58.200 -0.066 0.000 0.870 50 S CB 1.816 64.974 63.200 -0.071 0.000 1.077 50 S HN 0.172 nan 8.310 nan 0.000 0.448 51 P HA 0.253 nan 4.420 nan 0.000 0.237 51 P C -0.711 176.548 177.300 -0.067 0.000 1.723 51 P CA 0.267 63.328 63.100 -0.065 0.000 0.882 51 P CB -0.876 30.792 31.700 -0.053 0.000 1.810 52 D N -3.166 117.179 120.400 -0.092 0.000 2.672 52 D HA 0.143 4.783 4.640 0.000 0.000 0.321 52 D C 1.168 177.359 176.300 -0.182 0.000 1.496 52 D CA 0.156 54.093 54.000 -0.104 0.000 0.901 52 D CB -0.764 39.984 40.800 -0.085 0.000 1.441 52 D HN 0.130 nan 8.370 nan 0.000 0.423 53 G N 0.324 108.957 108.800 -0.280 0.000 2.162 53 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 53 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 53 G C 0.312 174.815 174.900 -0.662 0.000 0.976 53 G CA 0.404 45.078 45.100 -0.711 0.000 0.655 53 G HN 0.667 nan 8.290 nan 0.000 0.533 54 S N 0.140 115.666 115.700 -0.290 0.000 2.537 54 S HA 0.725 5.195 4.470 0.000 0.000 0.275 54 S C 0.820 175.369 174.600 -0.086 0.000 1.272 54 S CA 1.299 59.401 58.200 -0.164 0.000 1.050 54 S CB 0.976 64.110 63.200 -0.110 0.000 0.961 54 S HN 2.320 nan 8.310 nan 0.000 0.496 55 G N 4.512 113.280 108.800 -0.053 0.000 2.655 55 G HA2 -0.090 3.870 3.960 0.000 0.000 0.680 55 G HA3 -0.090 3.870 3.960 0.000 0.000 0.680 55 G C -3.177 171.726 174.900 0.005 0.000 1.302 55 G CA -0.536 44.526 45.100 -0.062 0.000 0.872 55 G HN 0.688 nan 8.290 nan 0.000 0.540 56 P HA 0.539 nan 4.420 nan 0.000 0.276 56 P C 0.047 177.194 177.300 -0.255 0.000 1.261 56 P CA 0.454 63.443 63.100 -0.186 0.000 0.800 56 P CB 0.885 32.373 31.700 -0.354 0.000 1.066 57 A N 1.514 124.154 122.820 -0.299 0.000 2.409 57 A HA 0.249 4.569 4.320 0.000 0.000 0.262 57 A C 1.452 178.955 177.584 -0.135 0.000 1.113 57 A CA -0.463 51.312 52.037 -0.437 0.000 0.790 57 A CB -0.547 18.213 19.000 -0.400 0.000 1.046 57 A HN 0.570 nan 8.150 nan 0.000 0.496 58 L N 1.356 122.423 121.223 -0.259 0.000 2.162 58 L HA 0.175 4.515 4.340 0.000 0.000 0.205 58 L C 0.126 177.029 176.870 0.054 0.000 1.086 58 L CA 0.910 55.709 54.840 -0.067 0.000 0.778 58 L CB -0.359 41.573 42.059 -0.212 0.000 0.928 58 L HN 0.862 nan 8.230 nan 0.000 0.446 59 F N -4.288 115.616 119.950 -0.076 0.000 2.741 59 F HA 0.628 5.154 4.527 -0.001 0.000 0.311 59 F C -0.730 174.984 175.800 -0.143 0.000 1.149 59 F CA -1.194 56.731 58.000 -0.125 0.000 0.930 59 F CB 0.807 39.753 39.000 -0.090 0.000 1.312 59 F HN -0.426 nan 8.300 nan 0.000 0.450 60 S N 1.092 116.686 115.700 -0.178 0.000 2.671 60 S HA 0.818 5.288 4.470 0.000 0.000 0.299 60 S C -1.692 172.763 174.600 -0.242 0.000 1.116 60 S CA -0.872 57.144 58.200 -0.307 0.000 0.912 60 S CB 2.152 64.975 63.200 -0.628 0.000 1.130 60 S HN 0.886 nan 8.310 nan 0.000 0.501 61 L N 1.587 122.743 121.223 -0.112 0.000 2.406 61 L HA 0.824 5.165 4.340 0.000 0.000 0.272 61 L C -0.724 176.283 176.870 0.228 0.000 0.980 61 L CA -0.355 54.457 54.840 -0.046 0.000 0.831 61 L CB 1.116 42.834 42.059 -0.567 0.000 1.253 61 L HN 0.855 nan 8.230 nan 0.000 0.406 62 A N 3.983 127.033 122.820 0.384 0.000 2.350 62 A HA 0.485 4.805 4.320 0.000 0.000 0.318 62 A C -1.003 176.739 177.584 0.264 0.000 1.132 62 A CA -0.815 51.451 52.037 0.382 0.000 0.811 62 A CB 1.290 20.462 19.000 0.287 0.000 1.313 62 A HN 0.822 nan 8.150 nan 0.000 0.454 63 N N 0.512 119.103 118.700 -0.183 0.000 2.518 63 N HA 0.300 5.040 4.740 0.000 0.000 0.283 63 N C 0.970 176.386 175.510 -0.158 0.000 1.119 63 N CA -0.468 52.338 53.050 -0.407 0.000 0.983 63 N CB 0.676 38.480 38.487 -1.138 0.000 1.139 63 N HN 0.643 nan 8.380 nan 0.000 0.465 64 M N 1.685 121.249 119.600 -0.061 0.000 2.394 64 M HA -0.011 4.470 4.480 0.000 0.000 0.264 64 M C 0.067 176.329 176.300 -0.063 0.000 1.073 64 M CA 0.595 55.873 55.300 -0.036 0.000 1.111 64 M CB 0.348 32.947 32.600 -0.001 0.000 1.401 64 M HN 0.310 nan 8.290 nan 0.000 0.448 65 V N 2.624 122.483 119.914 -0.092 0.000 2.470 65 V HA 0.040 4.161 4.120 0.000 0.000 0.276 65 V C 0.441 176.463 176.094 -0.119 0.000 1.040 65 V CA -0.326 61.921 62.300 -0.089 0.000 1.008 65 V CB 0.144 31.918 31.823 -0.082 0.000 0.990 65 V HN 0.257 nan 8.190 nan 0.000 0.477 66 K N 6.887 127.237 120.400 -0.084 0.000 2.440 66 K HA 0.121 4.441 4.320 0.000 0.000 0.270 66 K C -1.175 175.371 176.600 -0.090 0.000 0.980 66 K CA -0.838 55.400 56.287 -0.081 0.000 0.953 66 K CB 0.376 32.842 32.500 -0.056 0.000 0.925 66 K HN 0.517 nan 8.250 nan 0.000 0.497 67 P HA -0.022 nan 4.420 nan 0.000 0.247 67 P C 0.397 177.645 177.300 -0.086 0.000 1.225 67 P CA 0.666 63.724 63.100 -0.070 0.000 0.768 67 P CB 0.174 31.843 31.700 -0.051 0.000 1.020 68 G N -0.024 108.697 108.800 -0.132 0.000 2.144 68 G HA2 -0.192 3.769 3.960 0.000 0.000 0.218 68 G HA3 -0.192 3.769 3.960 0.000 0.000 0.218 68 G C 0.266 175.035 174.900 -0.219 0.000 0.988 68 G CA 0.190 45.194 45.100 -0.160 0.000 0.659 68 G HN 0.654 nan 8.290 nan 0.000 0.522 69 T N -1.794 112.627 114.554 -0.222 0.000 2.923 69 T HA 0.832 5.182 4.350 0.000 0.000 0.281 69 T C -0.074 174.429 174.700 -0.329 0.000 0.995 69 T CA -0.810 61.196 62.100 -0.157 0.000 0.985 69 T CB 2.188 71.049 68.868 -0.011 0.000 1.114 69 T HN 0.355 nan 8.240 nan 0.000 0.548 70 F N -0.447 119.606 119.950 0.171 0.000 2.631 70 F HA 0.608 5.135 4.527 -0.000 0.000 0.328 70 F C -0.303 175.576 175.800 0.133 0.000 1.067 70 F CA -0.937 57.166 58.000 0.172 0.000 0.969 70 F CB 2.026 41.264 39.000 0.397 0.000 1.332 70 F HN 0.622 nan 8.300 nan 0.000 0.490 71 D N 1.523 122.038 120.400 0.191 0.000 2.330 71 D HA 0.286 4.926 4.640 0.000 0.000 0.249 71 D C -1.942 174.333 176.300 -0.042 0.000 1.306 71 D CA -2.161 51.821 54.000 -0.029 0.000 0.956 71 D CB 1.299 42.059 40.800 -0.067 0.000 1.261 71 D HN 0.030 nan 8.370 nan 0.000 0.544 72 P HA -0.181 nan 4.420 nan 0.000 0.222 72 P C 0.653 177.935 177.300 -0.030 0.000 1.142 72 P CA 1.068 64.115 63.100 -0.088 0.000 0.788 72 P CB 0.473 31.997 31.700 -0.293 0.000 0.767 73 E N -0.260 119.904 120.200 -0.061 0.000 2.140 73 E HA -0.012 4.338 4.350 0.000 0.000 0.191 73 E C 1.410 178.032 176.600 0.035 0.000 0.973 73 E CA -0.127 56.262 56.400 -0.017 0.000 0.829 73 E CB -0.841 28.834 29.700 -0.041 0.000 0.781 73 E HN 0.282 nan 8.360 nan 0.000 0.466 74 M N 2.566 122.191 119.600 0.042 0.000 2.501 74 M HA -0.046 4.434 4.480 0.000 0.000 0.363 74 M C 0.528 176.955 176.300 0.211 0.000 1.708 74 M CA 0.052 55.404 55.300 0.088 0.000 1.078 74 M CB 0.570 33.175 32.600 0.009 0.000 2.107 74 M HN -0.215 nan 8.290 nan 0.000 0.466 75 K N 3.845 124.339 120.400 0.156 0.000 1.992 75 K HA -0.116 4.204 4.320 0.000 0.000 0.225 75 K C 0.247 176.962 176.600 0.192 0.000 1.020 75 K CA 1.630 58.002 56.287 0.142 0.000 1.042 75 K CB -0.797 31.751 32.500 0.080 0.000 0.772 75 K HN 0.907 nan 8.250 nan 0.000 0.444 76 D N -0.438 120.047 120.400 0.143 0.000 2.329 76 D HA 0.411 5.052 4.640 0.000 0.000 0.246 76 D C 0.135 176.591 176.300 0.261 0.000 1.111 76 D CA -0.524 53.526 54.000 0.083 0.000 0.941 76 D CB 0.495 41.316 40.800 0.036 0.000 1.169 76 D HN 0.296 nan 8.370 nan 0.000 0.441 77 F N -2.963 117.005 119.950 0.030 0.000 2.957 77 F HA 0.392 4.919 4.527 0.000 0.000 0.336 77 F C -1.741 174.080 175.800 0.036 0.000 1.094 77 F CA -0.630 57.389 58.000 0.032 0.000 0.854 77 F CB -0.010 39.014 39.000 0.041 0.000 1.919 77 F HN 0.671 nan 8.300 nan 0.000 0.437 78 T N -0.946 113.701 114.554 0.156 0.000 2.865 78 T HA 0.841 5.191 4.350 0.000 0.000 0.294 78 T C -1.020 173.818 174.700 0.230 0.000 1.119 78 T CA -0.330 61.784 62.100 0.023 0.000 1.007 78 T CB 1.831 70.699 68.868 0.001 0.000 1.225 78 T HN 1.591 nan 8.240 nan 0.000 0.515 79 T N 0.080 114.718 114.554 0.141 0.000 2.932 79 T HA 0.541 4.891 4.350 0.000 0.000 0.318 79 T C -2.465 172.276 174.700 0.069 0.000 1.265 79 T CA -1.476 60.712 62.100 0.147 0.000 1.036 79 T CB 1.631 70.638 68.868 0.231 0.000 1.209 79 T HN 0.322 nan 8.240 nan 0.000 0.484 80 P HA 0.248 nan 4.420 nan 0.000 0.225 80 P C 0.658 177.966 177.300 0.012 0.000 1.148 80 P CA 1.206 64.310 63.100 0.006 0.000 0.779 80 P CB -0.080 31.614 31.700 -0.009 0.000 0.780 81 G N -2.103 106.724 108.800 0.044 0.000 2.352 81 G HA2 0.317 4.277 3.960 0.000 0.000 0.283 81 G HA3 0.317 4.277 3.960 0.000 0.000 0.283 81 G C -1.555 173.401 174.900 0.094 0.000 1.308 81 G CA -0.212 44.919 45.100 0.053 0.000 0.892 81 G HN 0.103 nan 8.290 nan 0.000 0.504 82 V N -3.446 116.526 119.914 0.098 0.000 3.141 82 V HA 0.993 5.113 4.120 0.000 0.000 0.312 82 V C -0.330 175.828 176.094 0.108 0.000 1.157 82 V CA -0.458 61.930 62.300 0.147 0.000 1.041 82 V CB 1.680 33.626 31.823 0.205 0.000 1.071 82 V HN 1.267 nan 8.190 nan 0.000 0.441 83 T N 3.087 117.729 114.554 0.147 0.000 2.809 83 T HA 0.682 5.033 4.350 0.000 0.000 0.284 83 T C -0.472 174.382 174.700 0.256 0.000 0.992 83 T CA -0.023 62.178 62.100 0.168 0.000 0.957 83 T CB 0.947 69.904 68.868 0.149 0.000 0.942 83 T HN 0.653 nan 8.240 nan 0.000 0.439 84 I N 5.094 125.783 120.570 0.197 0.000 2.339 84 I HA 0.587 4.757 4.170 0.000 0.000 0.290 84 I C -0.666 175.590 176.117 0.232 0.000 0.994 84 I CA -0.912 60.487 61.300 0.166 0.000 1.191 84 I CB 0.782 38.821 38.000 0.065 0.000 1.343 84 I HN 0.602 nan 8.210 nan 0.000 0.458 85 F N 4.992 125.012 119.950 0.117 0.000 2.599 85 F HA 0.803 5.330 4.527 -0.001 0.000 0.311 85 F C -0.955 174.938 175.800 0.154 0.000 1.076 85 F CA -1.358 56.697 58.000 0.092 0.000 0.937 85 F CB 1.792 40.841 39.000 0.081 0.000 1.282 85 F HN 0.339 nan 8.300 nan 0.000 0.460 86 M N 3.093 122.825 119.600 0.220 0.000 2.224 86 M HA 0.375 4.856 4.480 0.000 0.000 0.281 86 M C -1.670 174.740 176.300 0.183 0.000 1.025 86 M CA -0.591 54.811 55.300 0.171 0.000 0.954 86 M CB 2.103 34.789 32.600 0.143 0.000 1.639 86 M HN 0.940 nan 8.290 nan 0.000 0.461 87 Q N 3.930 123.833 119.800 0.172 0.000 2.279 87 Q HA 0.605 4.945 4.340 0.000 0.000 0.256 87 Q C -1.404 174.617 176.000 0.035 0.000 0.937 87 Q CA -0.504 55.368 55.803 0.116 0.000 0.933 87 Q CB 1.167 29.975 28.738 0.117 0.000 1.189 87 Q HN 0.576 nan 8.270 nan 0.000 0.417 88 V N 2.281 122.208 119.914 0.020 0.000 2.864 88 V HA 0.815 4.935 4.120 0.000 0.000 0.314 88 V C -2.523 173.556 176.094 -0.025 0.000 1.073 88 V CA -2.502 59.788 62.300 -0.018 0.000 0.956 88 V CB 1.523 33.342 31.823 -0.007 0.000 1.023 88 V HN 0.835 nan 8.190 nan 0.000 0.435 89 P HA 0.324 nan 4.420 nan 0.000 0.272 89 P C -0.083 177.125 177.300 -0.153 0.000 1.240 89 P CA 0.250 63.305 63.100 -0.074 0.000 0.791 89 P CB 1.669 33.332 31.700 -0.061 0.000 0.978 90 S N 0.310 115.875 115.700 -0.225 0.000 3.894 90 S HA 0.213 4.683 4.470 0.000 0.000 0.189 90 S C 0.846 175.064 174.600 -0.636 0.000 1.096 90 S CA -0.200 57.669 58.200 -0.551 0.000 1.481 90 S CB -0.536 62.346 63.200 -0.530 0.000 1.321 90 S HN 0.371 nan 8.310 nan 0.000 0.828 91 Y N 1.877 122.189 120.300 0.020 0.000 2.571 91 Y HA 0.560 5.111 4.550 0.002 0.000 0.275 91 Y C 1.770 177.679 175.900 0.016 0.000 1.179 91 Y CA -0.020 58.087 58.100 0.013 0.000 1.242 91 Y CB 0.275 38.739 38.460 0.006 0.000 1.126 91 Y HN 0.915 nan 8.280 nan 0.000 0.524 92 G N 0.579 109.417 108.800 0.064 0.000 2.195 92 G HA2 -0.347 3.613 3.960 0.000 0.000 0.246 92 G HA3 -0.347 3.613 3.960 0.000 0.000 0.246 92 G C 0.319 175.257 174.900 0.064 0.000 0.984 92 G CA 0.482 45.616 45.100 0.057 0.000 0.633 92 G HN 0.463 nan 8.290 nan 0.000 0.525 93 D N 0.079 120.533 120.400 0.090 0.000 2.696 93 D HA 0.465 5.105 4.640 0.000 0.000 0.269 93 D C 1.634 177.992 176.300 0.098 0.000 1.319 93 D CA 0.131 54.182 54.000 0.086 0.000 0.826 93 D CB 0.199 41.053 40.800 0.090 0.000 1.086 93 D HN 0.308 nan 8.370 nan 0.000 0.481 94 E N -0.241 120.007 120.200 0.080 0.000 2.097 94 E HA -0.171 4.179 4.350 0.000 0.000 0.196 94 E C 1.875 178.543 176.600 0.113 0.000 1.000 94 E CA 0.985 57.438 56.400 0.087 0.000 0.804 94 E CB -0.037 29.687 29.700 0.039 0.000 0.740 94 E HN 0.419 nan 8.360 nan 0.000 0.454 95 L N 0.184 121.458 121.223 0.086 0.000 2.046 95 L HA -0.249 4.091 4.340 0.000 0.000 0.208 95 L C 2.555 179.525 176.870 0.167 0.000 1.077 95 L CA 1.217 56.123 54.840 0.109 0.000 0.747 95 L CB -0.285 41.813 42.059 0.064 0.000 0.896 95 L HN 0.162 nan 8.230 nan 0.000 0.432 96 Q N 0.249 120.122 119.800 0.122 0.000 2.079 96 Q HA -0.127 4.214 4.340 0.000 0.000 0.200 96 Q C 2.161 178.232 176.000 0.118 0.000 0.974 96 Q CA 1.500 57.367 55.803 0.107 0.000 0.840 96 Q CB -0.226 28.561 28.738 0.080 0.000 0.898 96 Q HN 0.452 nan 8.270 nan 0.000 0.430 97 L N -0.630 120.682 121.223 0.150 0.000 2.131 97 L HA -0.129 4.211 4.340 0.000 0.000 0.210 97 L C 2.118 179.056 176.870 0.113 0.000 1.092 97 L CA 0.960 55.916 54.840 0.192 0.000 0.759 97 L CB -0.620 41.588 42.059 0.248 0.000 0.903 97 L HN 0.228 nan 8.230 nan 0.000 0.435 98 F N 1.404 121.333 119.950 -0.034 0.000 2.102 98 F HA -0.205 4.323 4.527 0.001 0.000 0.298 98 F C 2.456 178.179 175.800 -0.129 0.000 1.105 98 F CA 1.588 59.515 58.000 -0.123 0.000 1.239 98 F CB -0.188 38.767 39.000 -0.074 0.000 0.991 98 F HN -0.135 nan 8.300 nan 0.000 0.474 99 K N -0.147 120.196 120.400 -0.096 0.000 2.063 99 K HA -0.196 4.124 4.320 0.000 0.000 0.208 99 K C 1.970 178.447 176.600 -0.204 0.000 1.048 99 K CA 1.628 57.814 56.287 -0.169 0.000 0.928 99 K CB -0.630 31.871 32.500 0.001 0.000 0.713 99 K HN 0.280 nan 8.250 nan 0.000 0.442 100 L N 1.310 122.463 121.223 -0.117 0.000 2.093 100 L HA -0.097 4.243 4.340 0.000 0.000 0.208 100 L C 2.272 179.008 176.870 -0.223 0.000 1.085 100 L CA 1.425 56.229 54.840 -0.061 0.000 0.755 100 L CB -0.305 41.820 42.059 0.111 0.000 0.904 100 L HN 0.199 nan 8.230 nan 0.000 0.435 101 M N -1.637 117.618 119.600 -0.575 0.000 2.086 101 M HA -0.223 4.258 4.480 0.000 0.000 0.261 101 M C 2.144 178.078 176.300 -0.610 0.000 1.067 101 M CA 1.980 56.635 55.300 -1.074 0.000 1.116 101 M CB -0.188 31.699 32.600 -1.189 0.000 1.348 101 M HN 0.387 nan 8.290 nan 0.000 0.407 102 L N 0.822 121.681 121.223 -0.607 0.000 2.046 102 L HA -0.212 4.128 4.340 0.000 0.000 0.208 102 L C 2.238 178.978 176.870 -0.215 0.000 1.077 102 L CA 1.909 56.488 54.840 -0.435 0.000 0.747 102 L CB -0.716 41.038 42.059 -0.508 0.000 0.896 102 L HN 0.417 nan 8.230 nan 0.000 0.432 103 Q N -1.148 118.548 119.800 -0.173 0.000 2.124 103 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 103 Q C 2.186 178.191 176.000 0.008 0.000 0.977 103 Q CA 1.793 57.562 55.803 -0.058 0.000 0.850 103 Q CB -0.151 28.561 28.738 -0.043 0.000 0.901 103 Q HN 0.560 nan 8.270 nan 0.000 0.429 104 S N 0.848 116.544 115.700 -0.007 0.000 2.355 104 S HA -0.141 4.329 4.470 0.000 0.000 0.222 104 S C 2.099 176.780 174.600 0.135 0.000 1.031 104 S CA 0.980 59.248 58.200 0.113 0.000 0.993 104 S CB -0.299 63.044 63.200 0.239 0.000 0.859 104 S HN 0.501 nan 8.310 nan 0.000 0.453 105 A N 1.672 124.516 122.820 0.040 0.000 1.865 105 A HA -0.205 4.115 4.320 0.000 0.000 0.217 105 A C 2.146 179.748 177.584 0.029 0.000 1.191 105 A CA 1.581 53.630 52.037 0.020 0.000 0.623 105 A CB -0.781 18.194 19.000 -0.042 0.000 0.826 105 A HN 0.539 nan 8.150 nan 0.000 0.444 106 Q N -1.490 118.320 119.800 0.017 0.000 2.061 106 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 106 Q C 2.230 178.261 176.000 0.052 0.000 0.984 106 Q CA 1.598 57.415 55.803 0.022 0.000 0.846 106 Q CB -0.432 28.313 28.738 0.010 0.000 0.902 106 Q HN 0.873 nan 8.270 nan 0.000 0.421 107 H N 0.908 119.975 119.070 -0.004 0.000 2.319 107 H HA -0.109 4.448 4.556 0.000 0.000 0.299 107 H C 1.977 177.307 175.328 0.003 0.000 1.092 107 H CA 1.603 57.654 56.048 0.005 0.000 1.302 107 H CB -0.057 29.716 29.762 0.018 0.000 1.373 107 H HN 0.220 nan 8.280 nan 0.000 0.497 108 I N 0.671 121.353 120.570 0.188 0.000 2.226 108 I HA -0.238 3.932 4.170 0.000 0.000 0.245 108 I C 3.044 179.160 176.117 -0.001 0.000 1.100 108 I CA 0.935 62.291 61.300 0.093 0.000 1.374 108 I CB -0.510 37.524 38.000 0.056 0.000 1.057 108 I HN 0.237 nan 8.210 nan 0.000 0.413 109 A N 0.911 123.728 122.820 -0.005 0.000 1.883 109 A HA -0.269 4.051 4.320 0.000 0.000 0.217 109 A C 1.965 179.525 177.584 -0.040 0.000 1.186 109 A CA 2.281 54.300 52.037 -0.030 0.000 0.624 109 A CB -0.700 18.285 19.000 -0.026 0.000 0.822 109 A HN 0.375 nan 8.150 nan 0.000 0.444 110 D N -0.516 119.851 120.400 -0.056 0.000 2.144 110 D HA -0.133 4.507 4.640 0.000 0.000 0.199 110 D C 1.900 178.150 176.300 -0.083 0.000 0.984 110 D CA 1.382 55.340 54.000 -0.070 0.000 0.834 110 D CB -0.369 40.368 40.800 -0.106 0.000 0.955 110 D HN 0.666 nan 8.370 nan 0.000 0.465 111 E N 0.052 120.185 120.200 -0.112 0.000 2.072 111 E HA -0.102 4.248 4.350 0.000 0.000 0.191 111 E C 2.107 178.675 176.600 -0.052 0.000 0.985 111 E CA 0.920 57.264 56.400 -0.094 0.000 0.801 111 E CB 0.281 29.925 29.700 -0.094 0.000 0.750 111 E HN 0.232 nan 8.360 nan 0.000 0.452 112 V N -2.989 116.900 119.914 -0.043 0.000 3.649 112 V HA 0.352 4.472 4.120 0.000 0.000 0.275 112 V C 1.088 177.174 176.094 -0.013 0.000 1.281 112 V CA 0.502 62.782 62.300 -0.034 0.000 1.143 112 V CB -0.078 31.720 31.823 -0.042 0.000 0.892 112 V HN 0.283 nan 8.190 nan 0.000 0.441 113 G N -0.349 108.451 108.800 -0.000 0.000 2.225 113 G HA2 -0.054 3.906 3.960 0.000 0.000 0.264 113 G HA3 -0.054 3.906 3.960 0.000 0.000 0.264 113 G C 0.394 175.312 174.900 0.030 0.000 1.060 113 G CA 0.268 45.404 45.100 0.061 0.000 0.833 113 G HN 1.328 nan 8.290 nan 0.000 0.498 114 G N -1.807 106.947 108.800 -0.077 0.000 2.753 114 G HA2 0.960 4.921 3.960 0.000 0.000 0.285 114 G HA3 0.960 4.921 3.960 0.000 0.000 0.285 114 G C -0.107 174.650 174.900 -0.237 0.000 1.344 114 G CA 0.081 45.050 45.100 -0.217 0.000 1.050 114 G HN 1.662 nan 8.290 nan 0.000 0.532 115 V N -2.514 117.264 119.914 -0.228 0.000 2.709 115 V HA 0.689 4.810 4.120 0.000 0.000 0.308 115 V C -0.348 175.711 176.094 -0.059 0.000 1.062 115 V CA -1.071 61.150 62.300 -0.132 0.000 0.901 115 V CB 1.461 33.196 31.823 -0.147 0.000 1.003 115 V HN 0.550 nan 8.190 nan 0.000 0.425 116 V N 5.825 125.726 119.914 -0.021 0.000 2.439 116 V HA 0.388 4.508 4.120 0.000 0.000 0.271 116 V C 0.218 176.328 176.094 0.026 0.000 1.040 116 V CA 0.115 62.418 62.300 0.004 0.000 1.002 116 V CB 0.387 32.216 31.823 0.010 0.000 1.000 116 V HN 0.751 nan 8.190 nan 0.000 0.477 117 L N 4.237 125.484 121.223 0.040 0.000 2.319 117 L HA 0.617 4.957 4.340 0.000 0.000 0.267 117 L C 0.071 177.004 176.870 0.105 0.000 1.011 117 L CA -1.008 53.868 54.840 0.060 0.000 0.818 117 L CB 2.070 44.156 42.059 0.046 0.000 1.316 117 L HN 0.688 nan 8.230 nan 0.000 0.432 118 D N -0.659 119.816 120.400 0.124 0.000 2.425 118 D HA -0.029 4.611 4.640 0.000 0.000 0.274 118 D C 0.647 177.055 176.300 0.181 0.000 1.242 118 D CA -0.282 53.842 54.000 0.207 0.000 1.060 118 D CB 0.196 41.078 40.800 0.137 0.000 1.112 118 D HN 0.659 nan 8.370 nan 0.000 0.561 119 D N -1.390 119.144 120.400 0.224 0.000 2.310 119 D HA -0.216 4.424 4.640 0.000 0.000 0.212 119 D C 0.754 177.108 176.300 0.090 0.000 0.965 119 D CA 0.928 55.025 54.000 0.162 0.000 0.879 119 D CB -0.289 40.626 40.800 0.191 0.000 0.921 119 D HN 0.515 nan 8.370 nan 0.000 0.510 120 Q N -0.119 119.722 119.800 0.068 0.000 2.189 120 Q HA 0.192 4.532 4.340 0.000 0.000 0.221 120 Q C -0.317 175.709 176.000 0.043 0.000 0.848 120 Q CA -0.548 55.281 55.803 0.042 0.000 1.007 120 Q CB 0.555 29.307 28.738 0.024 0.000 1.116 120 Q HN 0.001 nan 8.270 nan 0.000 0.481 121 R N 0.307 120.839 120.500 0.054 0.000 3.416 121 R HA -0.189 4.152 4.340 0.000 0.000 0.263 121 R C -0.740 175.587 176.300 0.046 0.000 1.053 121 R CA 0.786 56.915 56.100 0.049 0.000 0.705 121 R CB -2.150 28.175 30.300 0.042 0.000 1.124 121 R HN 0.378 nan 8.270 nan 0.000 0.444 122 R N -0.371 120.156 120.500 0.045 0.000 2.832 122 R HA 0.459 4.799 4.340 0.000 0.000 0.271 122 R C 0.726 177.050 176.300 0.040 0.000 0.996 122 R CA -1.077 55.045 56.100 0.037 0.000 0.977 122 R CB 1.256 31.571 30.300 0.024 0.000 1.168 122 R HN 0.140 nan 8.270 nan 0.000 0.482 123 M N 2.721 122.342 119.600 0.035 0.000 2.286 123 M HA -0.056 4.424 4.480 0.000 0.000 0.365 123 M C -0.323 175.999 176.300 0.038 0.000 1.443 123 M CA 0.427 55.748 55.300 0.036 0.000 0.951 123 M CB 0.358 32.977 32.600 0.031 0.000 1.961 123 M HN 0.499 nan 8.290 nan 0.000 0.468 124 M N 6.336 125.966 119.600 0.050 0.000 2.217 124 M HA 0.177 4.657 4.480 0.000 0.000 0.352 124 M C -0.241 176.089 176.300 0.049 0.000 1.376 124 M CA 0.460 55.799 55.300 0.066 0.000 1.107 124 M CB 0.542 33.198 32.600 0.093 0.000 1.723 124 M HN 0.706 nan 8.290 nan 0.000 0.461 125 T N 2.812 117.388 114.554 0.037 0.000 2.942 125 T HA 0.645 4.995 4.350 0.000 0.000 0.289 125 T C -2.298 172.424 174.700 0.036 0.000 1.044 125 T CA -1.798 60.318 62.100 0.027 0.000 1.023 125 T CB 1.426 70.299 68.868 0.008 0.000 1.123 125 T HN 0.455 nan 8.240 nan 0.000 0.512 126 P HA -0.111 nan 4.420 nan 0.000 0.216 126 P C 1.640 178.958 177.300 0.030 0.000 1.150 126 P CA 0.986 64.111 63.100 0.042 0.000 0.837 126 P CB 0.122 31.841 31.700 0.032 0.000 0.786 127 Q N 0.022 119.826 119.800 0.006 0.000 2.119 127 Q HA -0.227 4.113 4.340 0.000 0.000 0.201 127 Q C 2.112 178.082 176.000 -0.049 0.000 0.972 127 Q CA 1.601 57.394 55.803 -0.017 0.000 0.847 127 Q CB -0.237 28.487 28.738 -0.023 0.000 0.903 127 Q HN -0.075 nan 8.270 nan 0.000 0.433 128 K N 0.479 120.839 120.400 -0.067 0.000 2.057 128 K HA -0.080 4.240 4.320 0.000 0.000 0.206 128 K C 1.926 178.411 176.600 -0.191 0.000 1.050 128 K CA 1.196 57.373 56.287 -0.183 0.000 0.935 128 K CB -0.290 32.103 32.500 -0.178 0.000 0.715 128 K HN 0.294 nan 8.250 nan 0.000 0.439 129 L N 0.152 121.405 121.223 0.051 0.000 2.046 129 L HA -0.153 4.188 4.340 0.000 0.000 0.208 129 L C 2.481 179.432 176.870 0.134 0.000 1.077 129 L CA 1.401 56.410 54.840 0.280 0.000 0.747 129 L CB -0.402 41.846 42.059 0.315 0.000 0.896 129 L HN 0.156 nan 8.230 nan 0.000 0.432 130 R N -0.142 120.385 120.500 0.046 0.000 2.120 130 R HA -0.197 4.143 4.340 0.000 0.000 0.234 130 R C 2.200 178.471 176.300 -0.047 0.000 1.123 130 R CA 1.379 57.481 56.100 0.005 0.000 0.975 130 R CB -0.249 30.051 30.300 0.001 0.000 0.866 130 R HN 0.465 nan 8.270 nan 0.000 0.446 131 E N 0.318 120.463 120.200 -0.091 0.000 2.072 131 E HA -0.190 4.161 4.350 0.000 0.000 0.191 131 E C 1.551 178.081 176.600 -0.116 0.000 0.985 131 E CA 1.060 57.385 56.400 -0.126 0.000 0.801 131 E CB -0.091 29.493 29.700 -0.193 0.000 0.750 131 E HN 0.433 nan 8.360 nan 0.000 0.452 132 Y N 1.047 121.254 120.300 -0.154 0.000 2.128 132 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 132 Y C 2.696 178.317 175.900 -0.466 0.000 1.154 132 Y CA 1.476 59.387 58.100 -0.314 0.000 1.149 132 Y CB 0.008 38.191 38.460 -0.462 0.000 0.976 132 Y HN 0.170 nan 8.280 nan 0.000 0.505 133 Q N -0.123 119.502 119.800 -0.292 0.000 2.084 133 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 133 Q C 1.617 177.536 176.000 -0.134 0.000 0.978 133 Q CA 1.450 57.092 55.803 -0.268 0.000 0.844 133 Q CB -0.135 28.515 28.738 -0.148 0.000 0.898 133 Q HN 0.494 nan 8.270 nan 0.000 0.426 134 D N 0.801 121.147 120.400 -0.089 0.000 2.117 134 D HA -0.121 4.519 4.640 0.000 0.000 0.197 134 D C 1.888 178.157 176.300 -0.052 0.000 0.987 134 D CA 0.940 54.906 54.000 -0.057 0.000 0.829 134 D CB -0.099 40.673 40.800 -0.046 0.000 0.961 134 D HN 0.261 nan 8.370 nan 0.000 0.460 135 I N 0.824 121.362 120.570 -0.054 0.000 2.226 135 I HA -0.233 3.937 4.170 0.000 0.000 0.245 135 I C 2.458 178.550 176.117 -0.042 0.000 1.100 135 I CA 0.734 62.014 61.300 -0.032 0.000 1.374 135 I CB -0.144 37.855 38.000 -0.002 0.000 1.057 135 I HN -0.036 nan 8.210 nan 0.000 0.413 136 I N 0.451 120.975 120.570 -0.076 0.000 2.179 136 I HA -0.292 3.878 4.170 0.000 0.000 0.242 136 I C 2.757 178.846 176.117 -0.046 0.000 1.088 136 I CA 1.454 62.711 61.300 -0.072 0.000 1.357 136 I CB -0.421 37.506 38.000 -0.121 0.000 1.051 136 I HN 0.187 nan 8.210 nan 0.000 0.409 137 R N 0.423 120.895 120.500 -0.048 0.000 2.081 137 R HA -0.207 4.134 4.340 0.000 0.000 0.235 137 R C 2.233 178.520 176.300 -0.022 0.000 1.131 137 R CA 1.488 57.571 56.100 -0.029 0.000 0.960 137 R CB -0.419 29.865 30.300 -0.027 0.000 0.856 137 R HN 0.434 nan 8.270 nan 0.000 0.436 138 E N 0.778 120.963 120.200 -0.024 0.000 2.118 138 E HA -0.169 4.181 4.350 0.000 0.000 0.195 138 E C 1.817 178.408 176.600 -0.015 0.000 0.992 138 E CA 1.239 57.629 56.400 -0.017 0.000 0.804 138 E CB 0.186 29.876 29.700 -0.017 0.000 0.741 138 E HN 0.113 nan 8.360 nan 0.000 0.458 139 V N 1.209 121.113 119.914 -0.017 0.000 2.548 139 V HA -0.185 3.936 4.120 0.000 0.000 0.249 139 V C 2.108 178.193 176.094 -0.015 0.000 1.055 139 V CA 1.652 63.944 62.300 -0.015 0.000 1.065 139 V CB -0.288 31.526 31.823 -0.016 0.000 0.681 139 V HN 0.212 nan 8.190 nan 0.000 0.462 140 K N -0.352 120.039 120.400 -0.015 0.000 2.228 140 K HA -0.075 4.245 4.320 0.000 0.000 0.202 140 K C 1.573 178.168 176.600 -0.008 0.000 1.051 140 K CA 1.011 57.291 56.287 -0.012 0.000 0.960 140 K CB -0.117 32.377 32.500 -0.010 0.000 0.743 140 K HN 0.492 nan 8.250 nan 0.000 0.458 141 D N 1.384 121.779 120.400 -0.009 0.000 2.096 141 D HA -0.055 4.585 4.640 0.000 0.000 0.207 141 D C 1.052 177.348 176.300 -0.006 0.000 0.976 141 D CA 0.940 54.936 54.000 -0.006 0.000 0.875 141 D CB -0.347 40.449 40.800 -0.007 0.000 1.009 141 D HN 0.111 nan 8.370 nan 0.000 0.449 142 A N 0.000 122.816 122.820 -0.007 0.000 2.254 142 A HA 0.000 4.320 4.320 0.000 0.000 0.244 142 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 142 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486