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 3kti_1_E DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.330 176.300 0.049 0.000 2.045 18 D CA 0.000 54.037 54.000 0.061 0.000 0.868 18 D CB 0.000 40.849 40.800 0.082 0.000 0.688 19 I N 2.825 123.420 120.570 0.042 0.000 2.286 19 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 19 I C 1.333 177.374 176.117 -0.126 0.000 1.104 19 I CA 1.491 62.748 61.300 -0.072 0.000 1.397 19 I CB -0.325 37.572 38.000 -0.170 0.000 1.072 19 I HN 0.522 nan 8.210 nan 0.000 0.417 20 Y N 0.216 120.523 120.300 0.012 0.000 2.314 20 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 20 Y C 2.716 178.620 175.900 0.007 0.000 1.129 20 Y CA 1.425 59.530 58.100 0.009 0.000 1.201 20 Y CB -0.790 37.676 38.460 0.010 0.000 0.999 20 Y HN 0.107 nan 8.280 nan 0.000 0.541 21 S N -0.300 115.488 115.700 0.148 0.000 2.423 21 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 21 S C 1.958 176.594 174.600 0.061 0.000 1.014 21 S CA 1.166 59.420 58.200 0.090 0.000 0.965 21 S CB -0.191 63.048 63.200 0.064 0.000 0.785 21 S HN 0.267 nan 8.310 nan 0.000 0.495 22 R N 0.899 121.419 120.500 0.033 0.000 2.119 22 R HA 0.201 4.541 4.340 -0.000 0.000 0.222 22 R C 1.771 178.069 176.300 -0.003 0.000 1.088 22 R CA 0.733 56.839 56.100 0.010 0.000 0.984 22 R CB -0.616 29.679 30.300 -0.009 0.000 0.884 22 R HN 0.247 nan 8.270 nan 0.000 0.447 23 L N -0.130 121.081 121.223 -0.019 0.000 2.109 23 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 23 L C 1.870 178.726 176.870 -0.024 0.000 1.086 23 L CA 1.098 55.910 54.840 -0.046 0.000 0.760 23 L CB -0.627 41.381 42.059 -0.086 0.000 0.910 23 L HN 0.227 nan 8.230 nan 0.000 0.437 24 L N -0.746 120.496 121.223 0.032 0.000 2.201 24 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 24 L C 2.399 179.310 176.870 0.068 0.000 1.105 24 L CA 1.524 56.403 54.840 0.065 0.000 0.775 24 L CB -0.537 41.598 42.059 0.128 0.000 0.913 24 L HN 0.082 nan 8.230 nan 0.000 0.440 25 K N -0.093 120.342 120.400 0.058 0.000 2.097 25 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 25 K C 1.183 177.788 176.600 0.007 0.000 1.049 25 K CA 1.531 57.847 56.287 0.048 0.000 0.933 25 K CB -0.246 32.277 32.500 0.038 0.000 0.717 25 K HN 0.319 nan 8.250 nan 0.000 0.442 26 D N 0.241 120.634 120.400 -0.011 0.000 2.325 26 D HA 0.071 4.711 4.640 -0.000 0.000 0.234 26 D C -0.551 175.721 176.300 -0.047 0.000 1.122 26 D CA 0.144 54.127 54.000 -0.029 0.000 0.850 26 D CB 0.083 40.863 40.800 -0.033 0.000 0.921 26 D HN 0.134 nan 8.370 nan 0.000 0.513 27 R N -0.204 120.271 120.500 -0.042 0.000 3.336 27 R HA -0.168 4.172 4.340 -0.000 0.000 0.260 27 R C -0.490 175.757 176.300 -0.089 0.000 1.032 27 R CA 0.410 56.478 56.100 -0.054 0.000 0.693 27 R CB -2.169 28.097 30.300 -0.057 0.000 1.134 27 R HN 0.288 nan 8.270 nan 0.000 0.433 28 I N 1.333 121.830 120.570 -0.123 0.000 2.406 28 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 28 I C 0.441 176.455 176.117 -0.172 0.000 0.999 28 I CA -0.844 60.295 61.300 -0.269 0.000 1.124 28 I CB 1.683 39.425 38.000 -0.430 0.000 1.289 28 I HN 0.050 nan 8.210 nan 0.000 0.441 29 I N 6.253 126.730 120.570 -0.155 0.000 2.404 29 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 29 I C -0.288 175.828 176.117 -0.002 0.000 0.992 29 I CA -0.591 60.692 61.300 -0.029 0.000 1.149 29 I CB 1.814 39.824 38.000 0.017 0.000 1.315 29 I HN 0.398 nan 8.210 nan 0.000 0.446 30 M N 6.833 126.485 119.600 0.087 0.000 2.088 30 M HA 0.284 4.764 4.480 -0.000 0.000 0.346 30 M C -1.054 175.318 176.300 0.118 0.000 1.111 30 M CA -0.859 54.538 55.300 0.163 0.000 1.017 30 M CB 1.461 34.254 32.600 0.323 0.000 1.568 30 M HN 0.305 nan 8.290 nan 0.000 0.445 31 L N 4.933 126.233 121.223 0.129 0.000 2.353 31 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 31 L C 0.510 177.440 176.870 0.100 0.000 1.085 31 L CA 0.325 55.222 54.840 0.094 0.000 0.938 31 L CB 0.485 42.603 42.059 0.099 0.000 1.312 31 L HN 0.759 nan 8.230 nan 0.000 0.429 32 G N 2.048 110.894 108.800 0.077 0.000 3.805 32 G HA2 0.428 4.388 3.960 -0.000 0.000 0.290 32 G HA3 0.428 4.388 3.960 -0.000 0.000 0.290 32 G C -0.047 174.881 174.900 0.047 0.000 1.077 32 G CA 0.536 45.684 45.100 0.080 0.000 0.852 32 G HN 0.717 nan 8.290 nan 0.000 0.531 33 S N -1.571 114.151 115.700 0.036 0.000 2.672 33 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 33 S C -0.176 174.441 174.600 0.029 0.000 1.171 33 S CA -0.256 57.959 58.200 0.026 0.000 0.817 33 S CB 1.109 64.313 63.200 0.006 0.000 1.150 33 S HN 0.958 nan 8.310 nan 0.000 0.478 34 A N 0.553 123.387 122.820 0.024 0.000 2.483 34 A HA 0.535 4.855 4.320 -0.000 0.000 0.238 34 A C 0.077 177.675 177.584 0.023 0.000 1.070 34 A CA -0.356 51.696 52.037 0.025 0.000 0.770 34 A CB -0.718 18.295 19.000 0.022 0.000 1.008 34 A HN 0.718 nan 8.150 nan 0.000 0.497 35 I N 2.863 123.450 120.570 0.027 0.000 2.312 35 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 35 I C -0.305 175.822 176.117 0.017 0.000 1.031 35 I CA -0.325 60.991 61.300 0.026 0.000 1.293 35 I CB 0.633 38.655 38.000 0.036 0.000 1.403 35 I HN 0.826 nan 8.210 nan 0.000 0.484 36 D N 3.451 123.858 120.400 0.012 0.000 2.687 36 D HA 0.221 4.861 4.640 -0.000 0.000 0.264 36 D C 0.261 176.565 176.300 0.006 0.000 1.091 36 D CA -0.630 53.374 54.000 0.006 0.000 1.123 36 D CB 0.665 41.467 40.800 0.003 0.000 1.407 36 D HN 0.188 nan 8.370 nan 0.000 0.591 37 D N -0.611 119.790 120.400 0.002 0.000 2.123 37 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 37 D C 1.378 177.678 176.300 0.000 0.000 0.992 37 D CA 1.030 55.031 54.000 0.001 0.000 0.833 37 D CB -0.129 40.670 40.800 -0.002 0.000 0.954 37 D HN 0.321 nan 8.370 nan 0.000 0.455 38 N N 0.264 118.962 118.700 -0.003 0.000 2.120 38 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 38 N C 2.046 177.552 175.510 -0.006 0.000 1.024 38 N CA 0.496 53.541 53.050 -0.008 0.000 0.852 38 N CB -0.436 38.044 38.487 -0.012 0.000 1.003 38 N HN 0.095 nan 8.380 nan 0.000 0.424 39 V N 1.715 121.628 119.914 -0.003 0.000 2.343 39 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 39 V C 2.452 178.553 176.094 0.012 0.000 1.051 39 V CA 1.770 64.070 62.300 0.000 0.000 1.036 39 V CB -0.943 30.883 31.823 0.006 0.000 0.654 39 V HN 0.288 nan 8.190 nan 0.000 0.451 40 A N 0.402 123.232 122.820 0.017 0.000 1.877 40 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 40 A C 2.024 179.621 177.584 0.021 0.000 1.186 40 A CA 2.363 54.416 52.037 0.027 0.000 0.620 40 A CB -0.920 18.097 19.000 0.028 0.000 0.822 40 A HN 0.706 nan 8.150 nan 0.000 0.443 41 N N -0.553 118.153 118.700 0.010 0.000 2.223 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 41 N C 2.002 177.514 175.510 0.004 0.000 1.016 41 N CA 1.126 54.178 53.050 0.004 0.000 0.863 41 N CB -0.111 38.374 38.487 -0.004 0.000 0.983 41 N HN 0.499 nan 8.380 nan 0.000 0.429 42 S N 0.969 116.670 115.700 0.002 0.000 2.355 42 S HA 0.017 4.487 4.470 -0.000 0.000 0.222 42 S C 1.877 176.486 174.600 0.016 0.000 1.031 42 S CA 0.651 58.850 58.200 -0.002 0.000 0.993 42 S CB -0.136 63.056 63.200 -0.013 0.000 0.859 42 S HN 0.197 nan 8.310 nan 0.000 0.453 43 I N 1.083 121.669 120.570 0.025 0.000 2.315 43 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 43 I C 2.273 178.420 176.117 0.050 0.000 1.117 43 I CA 0.777 62.102 61.300 0.042 0.000 1.404 43 I CB -0.406 37.624 38.000 0.051 0.000 1.071 43 I HN 0.193 nan 8.210 nan 0.000 0.419 44 V N 0.329 120.267 119.914 0.041 0.000 2.287 44 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 44 V C 2.560 178.681 176.094 0.044 0.000 1.053 44 V CA 2.250 64.573 62.300 0.038 0.000 1.027 44 V CB -0.521 31.314 31.823 0.020 0.000 0.646 44 V HN 0.387 nan 8.190 nan 0.000 0.447 45 S N -0.769 114.953 115.700 0.038 0.000 2.356 45 S HA -0.275 4.195 4.470 -0.000 0.000 0.223 45 S C 1.967 176.630 174.600 0.104 0.000 1.032 45 S CA 1.648 59.877 58.200 0.049 0.000 1.005 45 S CB -0.330 62.879 63.200 0.015 0.000 0.867 45 S HN 0.668 nan 8.310 nan 0.000 0.449 46 Q N 0.560 120.420 119.800 0.101 0.000 2.096 46 Q HA -0.051 4.288 4.340 -0.000 0.000 0.204 46 Q C 2.205 178.306 176.000 0.167 0.000 0.982 46 Q CA 1.119 57.021 55.803 0.166 0.000 0.850 46 Q CB -0.405 28.402 28.738 0.115 0.000 0.901 46 Q HN 0.469 nan 8.270 nan 0.000 0.422 47 L N 0.243 121.529 121.223 0.106 0.000 2.083 47 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 47 L C 2.245 179.168 176.870 0.088 0.000 1.083 47 L CA 0.931 55.820 54.840 0.082 0.000 0.752 47 L CB -0.326 41.775 42.059 0.070 0.000 0.899 47 L HN 0.267 nan 8.230 nan 0.000 0.433 48 L N -1.696 119.592 121.223 0.108 0.000 2.109 48 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 48 L C 2.533 179.486 176.870 0.138 0.000 1.086 48 L CA 0.882 55.789 54.840 0.111 0.000 0.760 48 L CB -0.562 41.551 42.059 0.091 0.000 0.910 48 L HN 0.182 nan 8.230 nan 0.000 0.437 49 F N 1.245 121.207 119.950 0.019 0.000 2.051 49 F HA -0.214 4.313 4.527 -0.000 0.000 0.296 49 F C 2.204 178.013 175.800 0.016 0.000 1.122 49 F CA 1.561 59.570 58.000 0.015 0.000 1.201 49 F CB -0.487 38.519 39.000 0.010 0.000 0.978 49 F HN -0.150 nan 8.300 nan 0.000 0.472 50 L N 0.146 121.217 121.223 -0.252 0.000 2.079 50 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 50 L C 2.748 179.490 176.870 -0.213 0.000 1.081 50 L CA 1.210 55.842 54.840 -0.346 0.000 0.752 50 L CB -1.338 40.639 42.059 -0.136 0.000 0.896 50 L HN 0.308 nan 8.230 nan 0.000 0.433 51 A N -0.099 122.666 122.820 -0.092 0.000 2.015 51 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 51 A C 2.503 180.052 177.584 -0.057 0.000 1.163 51 A CA 1.553 53.563 52.037 -0.045 0.000 0.646 51 A CB -0.434 18.580 19.000 0.024 0.000 0.806 51 A HN 0.408 nan 8.150 nan 0.000 0.448 52 A N -0.361 122.413 122.820 -0.076 0.000 1.874 52 A HA -0.052 4.267 4.320 -0.000 0.000 0.214 52 A C 1.907 179.422 177.584 -0.116 0.000 1.189 52 A CA 1.315 53.318 52.037 -0.056 0.000 0.615 52 A CB -0.394 18.608 19.000 0.003 0.000 0.830 52 A HN 0.409 nan 8.150 nan 0.000 0.443 53 E N -0.025 120.023 120.200 -0.254 0.000 2.097 53 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 53 E C -0.206 176.307 176.600 -0.146 0.000 1.000 53 E CA 1.342 57.590 56.400 -0.253 0.000 0.804 53 E CB -0.056 29.384 29.700 -0.434 0.000 0.740 53 E HN 0.568 nan 8.360 nan 0.000 0.454 54 D N -1.750 118.571 120.400 -0.132 0.000 2.548 54 D HA 0.059 4.699 4.640 -0.000 0.000 0.214 54 D C -2.349 173.910 176.300 -0.069 0.000 1.345 54 D CA -1.271 52.679 54.000 -0.084 0.000 0.945 54 D CB 1.648 42.401 40.800 -0.078 0.000 1.499 54 D HN -0.201 nan 8.370 nan 0.000 0.579 55 P HA 0.003 nan 4.420 nan 0.000 0.237 55 P C 0.629 177.905 177.300 -0.040 0.000 1.178 55 P CA 0.563 63.637 63.100 -0.043 0.000 0.766 55 P CB 0.882 32.560 31.700 -0.037 0.000 0.876 56 E N -0.328 119.849 120.200 -0.039 0.000 2.162 56 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 56 E C 0.844 177.427 176.600 -0.030 0.000 0.953 56 E CA 0.257 56.638 56.400 -0.032 0.000 0.849 56 E CB -0.200 29.483 29.700 -0.028 0.000 0.810 56 E HN 0.135 nan 8.360 nan 0.000 0.470 57 K N 2.496 122.875 120.400 -0.036 0.000 2.484 57 K HA 0.001 4.321 4.320 -0.000 0.000 0.280 57 K C 0.287 176.870 176.600 -0.028 0.000 1.013 57 K CA 0.251 56.518 56.287 -0.034 0.000 1.029 57 K CB 0.371 32.843 32.500 -0.047 0.000 0.902 57 K HN 0.121 nan 8.250 nan 0.000 0.481 58 E N 2.702 122.893 120.200 -0.015 0.000 2.404 58 E HA 0.129 4.479 4.350 -0.000 0.000 0.261 58 E C -0.370 176.225 176.600 -0.008 0.000 1.074 58 E CA -0.186 56.212 56.400 -0.003 0.000 0.917 58 E CB 0.611 30.320 29.700 0.015 0.000 0.965 58 E HN 0.374 nan 8.360 nan 0.000 0.433 59 I N 1.882 122.453 120.570 0.002 0.000 2.569 59 I HA 0.216 4.386 4.170 -0.000 0.000 0.296 59 I C -0.610 175.517 176.117 0.017 0.000 1.028 59 I CA -0.694 60.603 61.300 -0.005 0.000 1.082 59 I CB 2.215 40.213 38.000 -0.004 0.000 1.264 59 I HN 0.331 nan 8.210 nan 0.000 0.429 60 S N 5.633 121.326 115.700 -0.013 0.000 2.449 60 S HA 0.545 5.015 4.470 -0.000 0.000 0.310 60 S C -0.785 173.800 174.600 -0.025 0.000 1.096 60 S CA -0.440 57.769 58.200 0.016 0.000 1.095 60 S CB 1.568 64.762 63.200 -0.010 0.000 1.007 60 S HN 0.363 nan 8.310 nan 0.000 0.474 61 L N 5.060 126.349 121.223 0.109 0.000 2.294 61 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 61 L C -1.652 175.405 176.870 0.311 0.000 1.015 61 L CA -0.398 54.520 54.840 0.129 0.000 0.831 61 L CB 0.149 42.281 42.059 0.120 0.000 1.217 61 L HN 0.507 nan 8.230 nan 0.000 0.420 62 Y N 5.854 126.199 120.300 0.075 0.000 2.316 62 Y HA 0.475 5.025 4.550 -0.000 0.000 0.331 62 Y C 0.169 176.115 175.900 0.076 0.000 1.083 62 Y CA -1.085 57.058 58.100 0.071 0.000 1.206 62 Y CB 0.974 39.474 38.460 0.066 0.000 1.195 62 Y HN 0.415 nan 8.280 nan 0.000 0.497 63 I N 3.865 124.557 120.570 0.205 0.000 2.410 63 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 63 I C -0.329 175.846 176.117 0.097 0.000 1.009 63 I CA -0.586 60.798 61.300 0.139 0.000 1.111 63 I CB 1.539 39.610 38.000 0.118 0.000 1.262 63 I HN 0.438 nan 8.210 nan 0.000 0.443 64 N N 4.400 123.157 118.700 0.095 0.000 2.707 64 N HA 0.312 5.052 4.740 -0.000 0.000 0.249 64 N C -1.549 174.002 175.510 0.068 0.000 1.299 64 N CA -0.130 52.963 53.050 0.073 0.000 0.769 64 N CB 1.238 39.770 38.487 0.075 0.000 1.236 64 N HN 0.581 nan 8.380 nan 0.000 0.524 65 S N 1.863 117.599 115.700 0.060 0.000 2.546 65 S HA 0.644 5.114 4.470 -0.000 0.000 0.274 65 S C -2.571 172.055 174.600 0.042 0.000 1.121 65 S CA -1.160 57.071 58.200 0.052 0.000 0.887 65 S CB 1.829 65.064 63.200 0.057 0.000 1.094 65 S HN 0.281 nan 8.310 nan 0.000 0.474 66 P HA 0.320 nan 4.420 nan 0.000 0.262 66 P C 0.865 178.176 177.300 0.017 0.000 1.304 66 P CA 0.678 63.796 63.100 0.029 0.000 0.859 66 P CB -0.198 31.527 31.700 0.041 0.000 1.310 67 G N -0.656 108.160 108.800 0.026 0.000 2.508 67 G HA2 0.197 4.157 3.960 -0.000 0.000 0.220 67 G HA3 0.197 4.157 3.960 -0.000 0.000 0.220 67 G C -0.074 174.846 174.900 0.033 0.000 1.287 67 G CA -0.222 44.896 45.100 0.030 0.000 0.916 67 G HN 0.644 nan 8.290 nan 0.000 0.574 68 G N -1.801 107.018 108.800 0.032 0.000 2.470 68 G HA2 0.533 4.493 3.960 -0.000 0.000 0.145 68 G HA3 0.533 4.493 3.960 -0.000 0.000 0.145 68 G C 0.319 175.224 174.900 0.009 0.000 1.223 68 G CA 0.992 46.106 45.100 0.023 0.000 1.058 68 G HN 2.332 nan 8.290 nan 0.000 0.469 69 S N 0.147 115.848 115.700 0.002 0.000 2.537 69 S HA 0.251 4.721 4.470 -0.000 0.000 0.286 69 S C 1.858 176.442 174.600 -0.027 0.000 1.299 69 S CA 0.183 58.376 58.200 -0.012 0.000 1.067 69 S CB -0.080 63.115 63.200 -0.008 0.000 0.864 69 S HN 0.495 nan 8.310 nan 0.000 0.494 70 I N 4.139 124.678 120.570 -0.051 0.000 2.252 70 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 70 I C 2.723 178.792 176.117 -0.079 0.000 1.102 70 I CA 1.617 62.861 61.300 -0.095 0.000 1.385 70 I CB -0.806 37.124 38.000 -0.116 0.000 1.064 70 I HN 0.849 nan 8.210 nan 0.000 0.414 71 T N -0.716 113.809 114.554 -0.048 0.000 2.821 71 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 71 T C 1.996 176.693 174.700 -0.004 0.000 1.046 71 T CA 0.960 63.044 62.100 -0.027 0.000 1.139 71 T CB -0.445 68.412 68.868 -0.019 0.000 0.871 71 T HN 0.328 nan 8.240 nan 0.000 0.454 72 A N 1.767 124.586 122.820 -0.001 0.000 1.898 72 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 72 A C 2.711 180.318 177.584 0.038 0.000 1.181 72 A CA 1.556 53.602 52.037 0.017 0.000 0.620 72 A CB -1.554 17.453 19.000 0.013 0.000 0.819 72 A HN 0.610 nan 8.150 nan 0.000 0.442 73 G N -0.884 107.933 108.800 0.028 0.000 2.402 73 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 73 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 73 G C 1.451 176.420 174.900 0.115 0.000 1.162 73 G CA 1.219 46.357 45.100 0.064 0.000 0.777 73 G HN 0.318 nan 8.290 nan 0.000 0.539 74 M N 1.335 120.966 119.600 0.053 0.000 2.213 74 M HA 0.088 4.568 4.480 -0.000 0.000 0.263 74 M C 2.911 179.324 176.300 0.188 0.000 1.062 74 M CA 0.882 56.256 55.300 0.123 0.000 1.105 74 M CB -1.250 31.365 32.600 0.025 0.000 1.385 74 M HN 0.320 nan 8.290 nan 0.000 0.417 75 A N 0.273 123.160 122.820 0.111 0.000 1.933 75 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 75 A C 2.277 179.926 177.584 0.108 0.000 1.175 75 A CA 1.294 53.384 52.037 0.088 0.000 0.628 75 A CB -0.709 18.320 19.000 0.048 0.000 0.814 75 A HN 0.462 nan 8.150 nan 0.000 0.444 76 I N -2.261 118.389 120.570 0.134 0.000 2.233 76 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 76 I C 2.435 178.656 176.117 0.173 0.000 1.093 76 I CA 1.469 62.850 61.300 0.134 0.000 1.380 76 I CB -0.465 37.618 38.000 0.138 0.000 1.067 76 I HN 0.506 nan 8.210 nan 0.000 0.413 77 Y N 2.276 122.653 120.300 0.128 0.000 2.081 77 Y HA -0.361 4.189 4.550 -0.000 0.000 0.280 77 Y C 2.204 178.180 175.900 0.125 0.000 1.163 77 Y CA 2.019 60.212 58.100 0.156 0.000 1.135 77 Y CB -0.421 38.200 38.460 0.268 0.000 0.970 77 Y HN 0.183 nan 8.280 nan 0.000 0.498 78 D N -0.880 119.611 120.400 0.152 0.000 2.149 78 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 78 D C 2.146 178.465 176.300 0.033 0.000 0.990 78 D CA 1.949 55.982 54.000 0.056 0.000 0.839 78 D CB -0.453 40.425 40.800 0.130 0.000 0.948 78 D HN 0.416 nan 8.370 nan 0.000 0.460 79 T N 0.439 115.022 114.554 0.048 0.000 2.821 79 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 79 T C 2.107 176.852 174.700 0.074 0.000 1.046 79 T CA 0.809 62.949 62.100 0.066 0.000 1.139 79 T CB -0.102 68.795 68.868 0.048 0.000 0.871 79 T HN 0.147 nan 8.240 nan 0.000 0.454 80 M N 0.772 120.375 119.600 0.004 0.000 2.159 80 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 80 M C 2.506 178.761 176.300 -0.074 0.000 1.063 80 M CA 1.239 56.520 55.300 -0.032 0.000 1.110 80 M CB -0.231 32.332 32.600 -0.061 0.000 1.374 80 M HN 0.078 nan 8.290 nan 0.000 0.411 81 Q N -0.758 118.953 119.800 -0.148 0.000 2.172 81 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 81 Q C 1.902 177.885 176.000 -0.027 0.000 0.964 81 Q CA 1.366 57.083 55.803 -0.143 0.000 0.855 81 Q CB -0.603 27.996 28.738 -0.231 0.000 0.918 81 Q HN 0.512 nan 8.270 nan 0.000 0.444 82 F N 2.144 122.044 119.950 -0.083 0.000 2.084 82 F HA -0.031 4.495 4.527 -0.000 0.000 0.296 82 F C 1.257 177.036 175.800 -0.036 0.000 1.111 82 F CA 0.213 58.186 58.000 -0.045 0.000 1.224 82 F CB -0.018 38.966 39.000 -0.026 0.000 0.991 82 F HN -0.005 nan 8.300 nan 0.000 0.471 83 I N -0.237 120.409 120.570 0.125 0.000 2.892 83 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 83 I C 1.191 177.259 176.117 -0.081 0.000 1.205 83 I CA -0.722 60.596 61.300 0.031 0.000 1.409 83 I CB 0.553 38.608 38.000 0.090 0.000 1.367 83 I HN 0.018 nan 8.210 nan 0.000 0.597 84 K N 3.397 123.742 120.400 -0.092 0.000 2.025 84 K HA 0.113 4.432 4.320 -0.000 0.000 0.207 84 K C -1.316 175.251 176.600 -0.056 0.000 1.049 84 K CA 0.691 56.925 56.287 -0.089 0.000 0.933 84 K CB -1.975 30.476 32.500 -0.081 0.000 0.714 84 K HN 0.565 nan 8.250 nan 0.000 0.438 85 P HA -0.059 nan 4.420 nan 0.000 0.263 85 P C -0.467 176.820 177.300 -0.021 0.000 1.175 85 P CA 0.604 63.688 63.100 -0.027 0.000 0.761 85 P CB 0.287 31.973 31.700 -0.024 0.000 0.794 86 K N 1.484 121.876 120.400 -0.014 0.000 2.298 86 K HA 0.311 4.631 4.320 -0.000 0.000 0.280 86 K C -0.551 176.054 176.600 0.010 0.000 1.032 86 K CA -0.543 55.740 56.287 -0.007 0.000 0.958 86 K CB 0.636 33.136 32.500 0.000 0.000 0.978 86 K HN 0.155 nan 8.250 nan 0.000 0.472 87 V N 3.202 123.124 119.914 0.014 0.000 2.334 87 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 87 V C -0.065 176.065 176.094 0.060 0.000 1.016 87 V CA -0.731 61.590 62.300 0.035 0.000 0.832 87 V CB 1.016 32.856 31.823 0.028 0.000 0.999 87 V HN 0.891 nan 8.190 nan 0.000 0.439 88 S N 3.355 119.116 115.700 0.102 0.000 2.632 88 S HA 0.757 5.227 4.470 -0.000 0.000 0.271 88 S C 0.122 174.836 174.600 0.190 0.000 1.260 88 S CA -0.576 57.721 58.200 0.163 0.000 1.010 88 S CB 1.580 64.946 63.200 0.276 0.000 0.965 88 S HN 0.859 nan 8.310 nan 0.000 0.534 89 T N -1.129 113.553 114.554 0.213 0.000 2.876 89 T HA 0.725 5.075 4.350 -0.000 0.000 0.289 89 T C -0.918 173.943 174.700 0.268 0.000 1.014 89 T CA -0.740 61.486 62.100 0.210 0.000 0.986 89 T CB 0.639 69.583 68.868 0.127 0.000 1.021 89 T HN 0.420 nan 8.240 nan 0.000 0.458 90 I N 1.826 122.535 120.570 0.231 0.000 2.478 90 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 90 I C -0.033 176.121 176.117 0.061 0.000 1.042 90 I CA -0.807 60.572 61.300 0.132 0.000 1.067 90 I CB 1.676 39.629 38.000 -0.080 0.000 1.233 90 I HN 0.982 nan 8.210 nan 0.000 0.431 91 C N 8.116 127.447 119.300 0.052 0.000 2.281 91 C HA 0.642 5.102 4.460 -0.000 0.000 0.336 91 C C 0.064 175.052 174.990 -0.004 0.000 1.217 91 C CA -0.434 58.604 59.018 0.034 0.000 1.730 91 C CB -1.492 26.272 27.740 0.040 0.000 2.338 91 C HN 0.633 nan 8.230 nan 0.000 0.521 92 I N 7.603 128.168 120.570 -0.009 0.000 2.355 92 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 92 I C 1.142 177.263 176.117 0.007 0.000 0.999 92 I CA 0.689 61.972 61.300 -0.028 0.000 1.163 92 I CB 1.194 39.161 38.000 -0.055 0.000 1.316 92 I HN 0.999 nan 8.210 nan 0.000 0.454 93 G N 5.975 114.778 108.800 0.005 0.000 5.452 93 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.310 93 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.310 93 G C -0.135 174.783 174.900 0.030 0.000 1.392 93 G CA 0.722 45.833 45.100 0.017 0.000 0.942 93 G HN 0.549 nan 8.290 nan 0.000 0.776 94 M N 0.481 120.105 119.600 0.039 0.000 2.365 94 M HA 0.798 5.278 4.480 -0.000 0.000 0.287 94 M C -1.126 175.202 176.300 0.046 0.000 1.154 94 M CA 0.136 55.466 55.300 0.050 0.000 0.941 94 M CB 2.077 34.716 32.600 0.064 0.000 1.704 94 M HN 1.932 nan 8.290 nan 0.000 0.479 95 A N 3.604 126.446 122.820 0.037 0.000 2.545 95 A HA 0.923 5.243 4.320 -0.000 0.000 0.300 95 A C -1.022 176.560 177.584 -0.004 0.000 1.252 95 A CA -0.084 51.972 52.037 0.031 0.000 0.753 95 A CB 0.204 19.227 19.000 0.039 0.000 1.144 95 A HN 1.283 nan 8.150 nan 0.000 0.457 96 A N 1.505 124.312 122.820 -0.022 0.000 2.340 96 A HA 0.898 5.218 4.320 -0.000 0.000 0.331 96 A C 0.847 178.357 177.584 -0.123 0.000 1.140 96 A CA 0.381 52.351 52.037 -0.112 0.000 0.801 96 A CB 0.946 19.878 19.000 -0.114 0.000 1.234 96 A HN 2.176 nan 8.150 nan 0.000 0.469 97 S N -0.256 115.293 115.700 -0.252 0.000 4.139 97 S HA -0.244 4.226 4.470 -0.000 0.000 0.603 97 S C 1.527 176.135 174.600 0.012 0.000 1.897 97 S CA 1.665 59.764 58.200 -0.168 0.000 4.241 97 S CB -1.086 62.070 63.200 -0.073 0.000 0.221 97 S HN 0.862 nan 8.310 nan 0.000 0.488 98 M N 1.687 121.312 119.600 0.041 0.000 2.460 98 M HA 0.048 4.528 4.480 -0.000 0.000 0.263 98 M C 2.186 178.573 176.300 0.145 0.000 1.071 98 M CA 1.809 57.159 55.300 0.083 0.000 1.096 98 M CB -1.998 30.615 32.600 0.022 0.000 1.408 98 M HN 0.673 nan 8.290 nan 0.000 0.463 99 G N -0.281 108.571 108.800 0.086 0.000 2.403 99 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 99 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 99 G C 1.638 176.593 174.900 0.092 0.000 1.154 99 G CA 0.891 46.043 45.100 0.087 0.000 0.784 99 G HN 0.520 nan 8.290 nan 0.000 0.538 100 A N 0.355 123.215 122.820 0.068 0.000 1.929 100 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 100 A C 2.116 179.757 177.584 0.095 0.000 1.176 100 A CA 1.280 53.348 52.037 0.052 0.000 0.628 100 A CB -0.512 18.485 19.000 -0.004 0.000 0.816 100 A HN 0.348 nan 8.150 nan 0.000 0.444 101 F N 0.655 120.604 119.950 -0.003 0.000 2.126 101 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 101 F C 1.888 177.717 175.800 0.048 0.000 1.096 101 F CA 1.779 59.780 58.000 0.001 0.000 1.255 101 F CB -0.172 38.809 39.000 -0.031 0.000 0.997 101 F HN 0.140 nan 8.300 nan 0.000 0.479 102 L N -0.635 120.718 121.223 0.217 0.000 2.093 102 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 102 L C 2.381 179.300 176.870 0.081 0.000 1.085 102 L CA 0.739 55.683 54.840 0.174 0.000 0.755 102 L CB -0.781 41.402 42.059 0.207 0.000 0.904 102 L HN 0.277 nan 8.230 nan 0.000 0.435 103 L N 0.646 121.909 121.223 0.068 0.000 1.989 103 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 103 L C 2.548 179.422 176.870 0.007 0.000 1.071 103 L CA 2.196 57.067 54.840 0.051 0.000 0.749 103 L CB -0.753 41.335 42.059 0.048 0.000 0.890 103 L HN 0.133 nan 8.230 nan 0.000 0.431 104 A N -0.833 121.965 122.820 -0.037 0.000 2.172 104 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 104 A C 2.189 179.710 177.584 -0.106 0.000 1.154 104 A CA 1.220 53.210 52.037 -0.077 0.000 0.701 104 A CB -0.979 17.958 19.000 -0.104 0.000 0.789 104 A HN 0.599 nan 8.150 nan 0.000 0.465 105 A N -0.370 122.392 122.820 -0.096 0.000 2.251 105 A HA 0.471 4.791 4.320 -0.000 0.000 0.209 105 A C 1.346 178.932 177.584 0.002 0.000 1.187 105 A CA 0.533 52.556 52.037 -0.023 0.000 0.823 105 A CB -0.732 18.342 19.000 0.123 0.000 0.846 105 A HN 0.636 nan 8.150 nan 0.000 0.486 106 G N -0.278 108.522 108.800 0.001 0.000 2.594 106 G HA2 0.363 4.323 3.960 -0.000 0.000 0.243 106 G HA3 0.363 4.323 3.960 -0.000 0.000 0.243 106 G C -0.077 174.813 174.900 -0.016 0.000 1.229 106 G CA -0.263 44.843 45.100 0.009 0.000 0.843 106 G HN 0.331 nan 8.290 nan 0.000 0.578 107 E N 0.176 120.370 120.200 -0.010 0.000 2.652 107 E HA 0.007 4.357 4.350 -0.000 0.000 0.255 107 E C 0.257 176.832 176.600 -0.041 0.000 0.952 107 E CA 0.352 56.739 56.400 -0.022 0.000 0.947 107 E CB 0.204 29.900 29.700 -0.006 0.000 0.912 107 E HN 0.287 nan 8.360 nan 0.000 0.489 108 K N 3.089 123.462 120.400 -0.045 0.000 2.491 108 K HA 0.261 4.581 4.320 -0.000 0.000 0.279 108 K C 1.134 177.692 176.600 -0.070 0.000 1.026 108 K CA 1.058 57.310 56.287 -0.057 0.000 1.070 108 K CB 0.166 32.639 32.500 -0.045 0.000 0.887 108 K HN 0.783 nan 8.250 nan 0.000 0.481 109 G N 2.275 111.012 108.800 -0.105 0.000 2.217 109 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 109 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 109 G C 0.342 175.116 174.900 -0.210 0.000 0.990 109 G CA -0.150 44.874 45.100 -0.126 0.000 0.627 109 G HN 0.474 nan 8.290 nan 0.000 0.522 110 K N 0.529 120.807 120.400 -0.203 0.000 2.618 110 K HA 0.280 4.600 4.320 -0.000 0.000 0.207 110 K C 0.560 176.961 176.600 -0.332 0.000 1.058 110 K CA -0.248 55.899 56.287 -0.232 0.000 1.086 110 K CB 0.701 33.221 32.500 0.033 0.000 0.827 110 K HN 0.421 nan 8.250 nan 0.000 0.481 111 R N 0.694 120.925 120.500 -0.449 0.000 2.265 111 R HA 0.359 4.699 4.340 -0.000 0.000 0.328 111 R C -0.780 175.291 176.300 -0.381 0.000 0.969 111 R CA -0.458 55.490 56.100 -0.253 0.000 0.832 111 R CB 0.699 30.922 30.300 -0.127 0.000 1.139 111 R HN -0.048 nan 8.270 nan 0.000 0.457 112 Y N 0.579 120.886 120.300 0.012 0.000 2.621 112 Y HA 0.771 5.321 4.550 -0.000 0.000 0.334 112 Y C 0.161 176.052 175.900 -0.015 0.000 1.074 112 Y CA -1.161 56.936 58.100 -0.004 0.000 1.149 112 Y CB 1.987 40.440 38.460 -0.012 0.000 1.302 112 Y HN 0.560 nan 8.280 nan 0.000 0.501 113 A N 1.315 124.228 122.820 0.156 0.000 2.517 113 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 113 A C -1.524 176.080 177.584 0.034 0.000 1.050 113 A CA -0.761 51.315 52.037 0.065 0.000 0.694 113 A CB 0.933 19.958 19.000 0.042 0.000 1.277 113 A HN 0.732 nan 8.150 nan 0.000 0.400 114 L N 2.390 123.610 121.223 -0.004 0.000 2.452 114 L HA 0.221 4.561 4.340 -0.000 0.000 0.267 114 L C -1.308 175.551 176.870 -0.018 0.000 1.188 114 L CA -1.673 53.151 54.840 -0.027 0.000 0.821 114 L CB 0.815 42.847 42.059 -0.046 0.000 1.102 114 L HN 0.537 nan 8.230 nan 0.000 0.470 115 P HA -0.201 nan 4.420 nan 0.000 0.217 115 P C 0.300 177.589 177.300 -0.017 0.000 1.158 115 P CA 1.683 64.766 63.100 -0.030 0.000 0.887 115 P CB 0.111 31.783 31.700 -0.047 0.000 0.792 116 N N -2.034 116.656 118.700 -0.016 0.000 2.235 116 N HA 0.100 4.840 4.740 -0.000 0.000 0.209 116 N C -0.177 175.332 175.510 -0.002 0.000 1.122 116 N CA -0.045 52.999 53.050 -0.009 0.000 0.845 116 N CB -0.013 38.467 38.487 -0.012 0.000 1.004 116 N HN 0.013 nan 8.380 nan 0.000 0.499 117 S N 0.560 116.261 115.700 0.001 0.000 2.580 117 S HA 0.054 4.524 4.470 -0.000 0.000 0.266 117 S C 0.233 174.847 174.600 0.023 0.000 1.354 117 S CA -0.004 58.203 58.200 0.011 0.000 1.008 117 S CB 1.004 64.210 63.200 0.010 0.000 0.898 117 S HN 0.248 nan 8.310 nan 0.000 0.555 118 E N 0.334 120.557 120.200 0.038 0.000 2.293 118 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 118 E C -1.779 174.858 176.600 0.062 0.000 0.879 118 E CA -0.592 55.847 56.400 0.064 0.000 0.756 118 E CB 1.463 31.219 29.700 0.093 0.000 1.208 118 E HN 0.333 nan 8.360 nan 0.000 0.428 119 V N 4.383 124.327 119.914 0.049 0.000 2.735 119 V HA 0.537 4.657 4.120 -0.000 0.000 0.310 119 V C -0.419 175.636 176.094 -0.066 0.000 1.061 119 V CA -0.799 61.498 62.300 -0.003 0.000 0.913 119 V CB 1.897 33.711 31.823 -0.014 0.000 1.005 119 V HN 0.699 nan 8.190 nan 0.000 0.428 120 M N 6.723 126.217 119.600 -0.176 0.000 2.271 120 M HA 0.636 5.116 4.480 -0.000 0.000 0.285 120 M C -1.597 174.466 176.300 -0.394 0.000 1.059 120 M CA -0.430 54.619 55.300 -0.419 0.000 0.940 120 M CB 1.842 33.957 32.600 -0.809 0.000 1.636 120 M HN 0.787 nan 8.290 nan 0.000 0.460 121 I N 2.213 122.572 120.570 -0.352 0.000 2.797 121 I HA 0.814 4.984 4.170 -0.000 0.000 0.307 121 I C -0.733 175.288 176.117 -0.160 0.000 1.033 121 I CA -0.521 60.645 61.300 -0.223 0.000 1.071 121 I CB 2.427 40.368 38.000 -0.099 0.000 1.255 121 I HN 0.959 nan 8.210 nan 0.000 0.445 122 H N 1.442 120.446 119.070 -0.110 0.000 2.916 122 H HA 0.372 4.928 4.556 -0.000 0.000 0.260 122 H C -1.795 173.496 175.328 -0.062 0.000 1.502 122 H CA -1.291 54.699 56.048 -0.097 0.000 1.171 122 H CB 0.837 30.525 29.762 -0.125 0.000 1.885 122 H HN 0.729 nan 8.280 nan 0.000 0.641 123 Q N 0.225 119.967 119.800 -0.097 0.000 2.193 123 Q HA 0.522 4.862 4.340 -0.000 0.000 0.246 123 Q C -2.802 173.002 176.000 -0.327 0.000 0.959 123 Q CA -2.071 53.639 55.803 -0.154 0.000 0.904 123 Q CB 1.219 29.888 28.738 -0.116 0.000 1.238 123 Q HN 0.284 nan 8.270 nan 0.000 0.469 124 P HA 0.014 nan 4.420 nan 0.000 0.267 124 P C -1.064 176.120 177.300 -0.192 0.000 1.200 124 P CA 0.278 63.276 63.100 -0.170 0.000 0.772 124 P CB 0.434 32.065 31.700 -0.115 0.000 0.855 125 L N 1.788 122.914 121.223 -0.161 0.000 2.334 125 L HA 0.871 5.211 4.340 -0.000 0.000 0.273 125 L C 0.880 177.705 176.870 -0.076 0.000 1.013 125 L CA -0.151 54.614 54.840 -0.125 0.000 0.816 125 L CB 2.020 44.012 42.059 -0.113 0.000 1.278 125 L HN 0.558 nan 8.230 nan 0.000 0.431 126 G N 0.312 109.075 108.800 -0.060 0.000 2.490 126 G HA2 0.649 4.609 3.960 -0.000 0.000 0.308 126 G HA3 0.649 4.609 3.960 -0.000 0.000 0.308 126 G C -1.595 173.284 174.900 -0.034 0.000 1.286 126 G CA -0.027 45.047 45.100 -0.044 0.000 0.825 126 G HN 0.843 nan 8.290 nan 0.000 0.479 127 G N -1.797 106.986 108.800 -0.028 0.000 2.672 127 G HA2 0.905 4.865 3.960 -0.000 0.000 0.292 127 G HA3 0.905 4.865 3.960 -0.000 0.000 0.292 127 G C -1.188 173.700 174.900 -0.020 0.000 1.375 127 G CA 0.247 45.333 45.100 -0.022 0.000 0.890 127 G HN 1.898 nan 8.290 nan 0.000 0.476 128 A N 0.213 123.023 122.820 -0.017 0.000 2.480 128 A HA 0.770 5.090 4.320 -0.000 0.000 0.289 128 A C -1.088 176.489 177.584 -0.013 0.000 1.044 128 A CA -0.436 51.591 52.037 -0.015 0.000 0.761 128 A CB 2.164 21.154 19.000 -0.016 0.000 1.289 128 A HN 0.657 nan 8.150 nan 0.000 0.401 129 Q N 0.524 120.318 119.800 -0.011 0.000 2.389 129 Q HA 0.791 5.131 4.340 -0.000 0.000 0.277 129 Q C 0.168 176.163 176.000 -0.008 0.000 1.082 129 Q CA 0.717 56.515 55.803 -0.009 0.000 0.810 129 Q CB 2.283 31.016 28.738 -0.008 0.000 1.374 129 Q HN 2.432 nan 8.270 nan 0.000 0.422 130 G N 1.195 109.991 108.800 -0.007 0.000 2.297 130 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.209 130 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.209 130 G C -1.236 173.661 174.900 -0.006 0.000 1.267 130 G CA -0.826 44.270 45.100 -0.007 0.000 1.127 130 G HN 0.566 nan 8.290 nan 0.000 0.498 131 Q N 0.065 119.861 119.800 -0.006 0.000 2.443 131 Q HA 0.518 4.858 4.340 -0.000 0.000 0.232 131 Q C 1.832 177.828 176.000 -0.006 0.000 1.026 131 Q CA 0.071 55.871 55.803 -0.006 0.000 0.924 131 Q CB 1.093 29.828 28.738 -0.005 0.000 1.256 131 Q HN 1.246 nan 8.270 nan 0.000 0.519 132 A N 1.436 124.252 122.820 -0.006 0.000 1.903 132 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 132 A C 2.071 179.651 177.584 -0.007 0.000 1.191 132 A CA 2.527 54.560 52.037 -0.006 0.000 0.638 132 A CB -1.044 17.952 19.000 -0.005 0.000 0.823 132 A HN 0.824 nan 8.150 nan 0.000 0.451 133 T N -0.535 114.015 114.554 -0.006 0.000 2.881 133 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 133 T C 1.723 176.419 174.700 -0.007 0.000 1.068 133 T CA 1.599 63.696 62.100 -0.006 0.000 1.131 133 T CB -0.195 68.670 68.868 -0.005 0.000 0.871 133 T HN 0.679 nan 8.240 nan 0.000 0.479 134 E N 0.386 120.581 120.200 -0.007 0.000 2.076 134 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 134 E C 2.104 178.698 176.600 -0.010 0.000 0.979 134 E CA 0.667 57.062 56.400 -0.008 0.000 0.807 134 E CB -0.112 29.583 29.700 -0.008 0.000 0.761 134 E HN 0.459 nan 8.360 nan 0.000 0.454 135 I N 1.319 121.883 120.570 -0.010 0.000 2.361 135 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 135 I C 2.580 178.690 176.117 -0.012 0.000 1.133 135 I CA 1.077 62.371 61.300 -0.011 0.000 1.413 135 I CB -0.167 37.826 38.000 -0.010 0.000 1.073 135 I HN 0.148 nan 8.210 nan 0.000 0.424 136 E N 1.353 121.547 120.200 -0.010 0.000 2.106 136 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 136 E C 2.274 178.868 176.600 -0.011 0.000 0.984 136 E CA 1.063 57.457 56.400 -0.011 0.000 0.806 136 E CB 0.227 29.921 29.700 -0.009 0.000 0.750 136 E HN 0.309 nan 8.360 nan 0.000 0.458 137 I N 1.451 122.015 120.570 -0.011 0.000 2.179 137 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 137 I C 2.604 178.712 176.117 -0.014 0.000 1.088 137 I CA 1.391 62.684 61.300 -0.012 0.000 1.357 137 I CB -1.676 36.317 38.000 -0.010 0.000 1.051 137 I HN 0.157 nan 8.210 nan 0.000 0.409 138 A N 0.828 123.639 122.820 -0.015 0.000 1.902 138 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 138 A C 2.578 180.149 177.584 -0.022 0.000 1.181 138 A CA 1.986 54.011 52.037 -0.019 0.000 0.623 138 A CB -0.784 18.205 19.000 -0.019 0.000 0.818 138 A HN 0.418 nan 8.150 nan 0.000 0.443 139 A N -0.015 122.793 122.820 -0.020 0.000 1.858 139 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 139 A C 2.113 179.684 177.584 -0.022 0.000 1.190 139 A CA 1.852 53.876 52.037 -0.021 0.000 0.617 139 A CB -0.526 18.463 19.000 -0.018 0.000 0.827 139 A HN 0.518 nan 8.150 nan 0.000 0.443 140 K N -0.870 119.519 120.400 -0.018 0.000 2.103 140 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 140 K C 2.388 178.976 176.600 -0.020 0.000 1.048 140 K CA 1.653 57.930 56.287 -0.017 0.000 0.930 140 K CB -0.190 32.302 32.500 -0.013 0.000 0.716 140 K HN 0.513 nan 8.250 nan 0.000 0.444 141 R N 1.232 121.720 120.500 -0.021 0.000 2.062 141 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 141 R C 2.273 178.553 176.300 -0.033 0.000 1.136 141 R CA 1.257 57.342 56.100 -0.025 0.000 0.948 141 R CB -0.260 30.025 30.300 -0.024 0.000 0.845 141 R HN 0.183 nan 8.270 nan 0.000 0.430 142 I N 0.804 121.353 120.570 -0.036 0.000 2.394 142 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 142 I C 1.710 177.799 176.117 -0.046 0.000 1.136 142 I CA 1.031 62.304 61.300 -0.046 0.000 1.425 142 I CB 0.121 38.093 38.000 -0.048 0.000 1.079 142 I HN 0.319 nan 8.210 nan 0.000 0.425 143 L N -0.013 121.188 121.223 -0.036 0.000 2.141 143 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 143 L C 2.393 179.245 176.870 -0.030 0.000 1.094 143 L CA 0.966 55.787 54.840 -0.032 0.000 0.763 143 L CB -0.408 41.636 42.059 -0.024 0.000 0.908 143 L HN 0.282 nan 8.230 nan 0.000 0.437 144 L N -0.620 120.586 121.223 -0.029 0.000 2.093 144 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 144 L C 2.477 179.325 176.870 -0.037 0.000 1.085 144 L CA 1.009 55.834 54.840 -0.026 0.000 0.755 144 L CB -0.303 41.743 42.059 -0.022 0.000 0.904 144 L HN 0.270 nan 8.230 nan 0.000 0.435 145 L N -0.604 120.588 121.223 -0.051 0.000 2.046 145 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 145 L C 2.852 179.672 176.870 -0.085 0.000 1.077 145 L CA 1.184 55.979 54.840 -0.076 0.000 0.747 145 L CB -0.624 41.383 42.059 -0.086 0.000 0.896 145 L HN 0.290 nan 8.230 nan 0.000 0.432 146 R N 0.336 120.796 120.500 -0.068 0.000 2.096 146 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 146 R C 1.734 178.013 176.300 -0.034 0.000 1.127 146 R CA 1.931 57.997 56.100 -0.057 0.000 0.968 146 R CB -0.235 30.036 30.300 -0.048 0.000 0.861 146 R HN 0.357 nan 8.270 nan 0.000 0.440 147 D N 0.466 120.850 120.400 -0.026 0.000 2.097 147 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 147 D C 1.769 178.065 176.300 -0.005 0.000 0.989 147 D CA 1.241 55.235 54.000 -0.010 0.000 0.827 147 D CB -0.160 40.635 40.800 -0.008 0.000 0.966 147 D HN 0.261 nan 8.370 nan 0.000 0.456 148 K N 0.507 120.895 120.400 -0.021 0.000 2.063 148 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 148 K C 2.239 178.829 176.600 -0.017 0.000 1.048 148 K CA 0.839 57.114 56.287 -0.019 0.000 0.928 148 K CB -0.132 32.343 32.500 -0.042 0.000 0.713 148 K HN 0.095 nan 8.250 nan 0.000 0.442 149 L N 0.867 122.049 121.223 -0.069 0.000 2.056 149 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 149 L C 2.112 179.059 176.870 0.128 0.000 1.078 149 L CA 0.941 55.739 54.840 -0.071 0.000 0.749 149 L CB -0.566 41.346 42.059 -0.245 0.000 0.901 149 L HN 0.234 nan 8.230 nan 0.000 0.433 150 N N 0.413 119.153 118.700 0.066 0.000 2.188 150 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 150 N C 1.734 177.292 175.510 0.080 0.000 1.018 150 N CA 1.113 54.212 53.050 0.083 0.000 0.858 150 N CB -0.109 38.408 38.487 0.049 0.000 0.989 150 N HN 0.331 nan 8.380 nan 0.000 0.426 151 K N 0.300 120.738 120.400 0.064 0.000 2.097 151 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 151 K C 1.932 178.571 176.600 0.064 0.000 1.049 151 K CA 0.738 57.057 56.287 0.053 0.000 0.933 151 K CB -0.057 32.469 32.500 0.043 0.000 0.717 151 K HN -0.031 nan 8.250 nan 0.000 0.442 152 V N 1.915 121.890 119.914 0.101 0.000 2.307 152 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 152 V C 2.242 178.346 176.094 0.016 0.000 1.045 152 V CA 1.467 63.814 62.300 0.078 0.000 1.024 152 V CB -0.395 31.499 31.823 0.120 0.000 0.651 152 V HN 0.285 nan 8.190 nan 0.000 0.449 153 L N 0.093 121.361 121.223 0.074 0.000 2.042 153 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 153 L C 2.747 179.627 176.870 0.017 0.000 1.076 153 L CA 1.698 56.557 54.840 0.032 0.000 0.749 153 L CB -0.787 41.349 42.059 0.129 0.000 0.893 153 L HN 0.398 nan 8.230 nan 0.000 0.432 154 A N -0.129 122.708 122.820 0.029 0.000 1.908 154 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 154 A C 2.129 179.701 177.584 -0.019 0.000 1.181 154 A CA 1.790 53.827 52.037 -0.000 0.000 0.627 154 A CB -0.419 18.587 19.000 0.010 0.000 0.818 154 A HN 0.485 nan 8.150 nan 0.000 0.445 155 E N -0.723 119.473 120.200 -0.006 0.000 2.047 155 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 155 E C 2.314 178.898 176.600 -0.026 0.000 0.987 155 E CA 0.908 57.303 56.400 -0.009 0.000 0.799 155 E CB -0.175 29.533 29.700 0.013 0.000 0.752 155 E HN 0.345 nan 8.360 nan 0.000 0.449 156 R N 0.282 120.759 120.500 -0.038 0.000 2.081 156 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 156 R C 2.527 178.794 176.300 -0.055 0.000 1.131 156 R CA 1.854 57.922 56.100 -0.054 0.000 0.960 156 R CB -1.252 28.990 30.300 -0.097 0.000 0.856 156 R HN 0.373 nan 8.270 nan 0.000 0.436 157 T N -3.805 110.713 114.554 -0.059 0.000 3.051 157 T HA 0.200 4.550 4.350 -0.000 0.000 0.255 157 T C 1.426 176.054 174.700 -0.120 0.000 1.085 157 T CA 0.842 62.889 62.100 -0.088 0.000 1.109 157 T CB 0.360 69.159 68.868 -0.115 0.000 0.921 157 T HN 0.394 nan 8.240 nan 0.000 0.488 158 G N 1.084 109.825 108.800 -0.098 0.000 2.157 158 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 158 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 158 G C -0.073 174.755 174.900 -0.120 0.000 0.979 158 G CA -0.099 44.945 45.100 -0.093 0.000 0.650 158 G HN 0.629 nan 8.290 nan 0.000 0.529 159 Q N 0.985 120.686 119.800 -0.165 0.000 2.293 159 Q HA 0.387 4.727 4.340 -0.000 0.000 0.251 159 Q C -2.019 173.925 176.000 -0.093 0.000 0.930 159 Q CA -1.511 54.180 55.803 -0.186 0.000 0.893 159 Q CB 1.420 29.969 28.738 -0.314 0.000 1.215 159 Q HN 0.364 nan 8.270 nan 0.000 0.425 160 P HA -0.037 nan 4.420 nan 0.000 0.272 160 P C 0.742 178.033 177.300 -0.014 0.000 1.223 160 P CA -0.289 62.791 63.100 -0.033 0.000 0.784 160 P CB 0.818 32.504 31.700 -0.024 0.000 0.923 161 L N 2.448 123.670 121.223 -0.002 0.000 2.081 161 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 161 L C 2.262 179.145 176.870 0.021 0.000 1.080 161 L CA 2.004 56.852 54.840 0.013 0.000 0.754 161 L CB -1.203 40.863 42.059 0.013 0.000 0.893 161 L HN 0.453 nan 8.230 nan 0.000 0.433 162 E N -1.179 119.030 120.200 0.015 0.000 2.268 162 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 162 E C 2.013 178.631 176.600 0.031 0.000 0.995 162 E CA 1.458 57.869 56.400 0.020 0.000 0.836 162 E CB -0.802 28.906 29.700 0.013 0.000 0.763 162 E HN 0.445 nan 8.360 nan 0.000 0.491 163 V N 1.537 121.471 119.914 0.032 0.000 2.446 163 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 163 V C 2.471 178.629 176.094 0.106 0.000 1.039 163 V CA 0.884 63.219 62.300 0.058 0.000 1.045 163 V CB -0.276 31.564 31.823 0.029 0.000 0.681 163 V HN 0.188 nan 8.190 nan 0.000 0.459 164 I N 0.385 121.013 120.570 0.096 0.000 2.226 164 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 164 I C 2.504 178.675 176.117 0.091 0.000 1.100 164 I CA 1.625 63.004 61.300 0.131 0.000 1.374 164 I CB -1.187 36.873 38.000 0.100 0.000 1.057 164 I HN 0.477 nan 8.210 nan 0.000 0.413 165 E N 0.435 120.671 120.200 0.060 0.000 2.051 165 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 165 E C 2.354 178.977 176.600 0.038 0.000 0.991 165 E CA 1.048 57.472 56.400 0.041 0.000 0.799 165 E CB -0.148 29.569 29.700 0.027 0.000 0.748 165 E HN 0.467 nan 8.360 nan 0.000 0.449 166 R N 0.678 121.204 120.500 0.044 0.000 2.092 166 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 166 R C 1.675 178.000 176.300 0.042 0.000 1.119 166 R CA 1.250 57.373 56.100 0.039 0.000 0.970 166 R CB -0.080 30.245 30.300 0.040 0.000 0.864 166 R HN 0.135 nan 8.270 nan 0.000 0.440 167 D N -0.483 119.955 120.400 0.064 0.000 2.269 167 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 167 D C 1.570 177.874 176.300 0.008 0.000 0.963 167 D CA 1.364 55.389 54.000 0.043 0.000 0.864 167 D CB 0.020 40.879 40.800 0.098 0.000 0.936 167 D HN 0.339 nan 8.370 nan 0.000 0.505 168 T N -2.800 111.772 114.554 0.029 0.000 3.086 168 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 168 T C 1.352 176.064 174.700 0.020 0.000 1.074 168 T CA -0.037 62.080 62.100 0.027 0.000 0.988 168 T CB 0.364 69.261 68.868 0.048 0.000 0.988 168 T HN -0.178 nan 8.240 nan 0.000 0.530 169 D N 2.043 122.451 120.400 0.013 0.000 2.133 169 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 169 D C 0.919 177.219 176.300 -0.000 0.000 0.997 169 D CA 1.157 55.158 54.000 0.003 0.000 0.840 169 D CB 0.263 41.067 40.800 0.007 0.000 0.947 169 D HN 0.492 nan 8.370 nan 0.000 0.452 170 R N -0.249 120.258 120.500 0.011 0.000 2.867 170 R HA 0.294 4.634 4.340 -0.000 0.000 0.268 170 R C -1.111 175.207 176.300 0.029 0.000 1.014 170 R CA -0.939 55.174 56.100 0.022 0.000 0.946 170 R CB 0.715 31.031 30.300 0.027 0.000 1.208 170 R HN -0.091 nan 8.270 nan 0.000 0.477 171 D N 1.845 122.275 120.400 0.049 0.000 2.570 171 D HA -0.086 4.554 4.640 -0.000 0.000 0.243 171 D C -0.274 175.964 176.300 -0.103 0.000 1.171 171 D CA 1.041 55.016 54.000 -0.042 0.000 0.879 171 D CB 0.074 40.898 40.800 0.040 0.000 1.143 171 D HN 0.378 nan 8.370 nan 0.000 0.511 172 N N 3.111 121.665 118.700 -0.245 0.000 2.626 172 N HA 0.180 4.920 4.740 -0.000 0.000 0.242 172 N C -1.012 174.325 175.510 -0.288 0.000 1.005 172 N CA -0.591 52.352 53.050 -0.180 0.000 0.905 172 N CB 0.344 38.733 38.487 -0.164 0.000 1.128 172 N HN 0.058 nan 8.380 nan 0.000 0.512 173 F N 2.313 122.218 119.950 -0.074 0.000 2.410 173 F HA 0.378 4.906 4.527 0.000 0.000 0.348 173 F C 0.629 176.381 175.800 -0.080 0.000 1.106 173 F CA -0.164 57.792 58.000 -0.073 0.000 1.163 173 F CB 1.121 40.091 39.000 -0.050 0.000 1.129 173 F HN 0.142 nan 8.300 nan 0.000 0.516 174 K N 1.423 121.870 120.400 0.078 0.000 2.426 174 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 174 K C -0.573 176.052 176.600 0.040 0.000 0.941 174 K CA -0.971 55.328 56.287 0.020 0.000 0.808 174 K CB 2.174 34.635 32.500 -0.065 0.000 1.265 174 K HN 0.670 nan 8.250 nan 0.000 0.432 175 S N 0.346 116.063 115.700 0.029 0.000 2.655 175 S HA 0.289 4.759 4.470 -0.000 0.000 0.265 175 S C 1.264 175.876 174.600 0.020 0.000 1.240 175 S CA -0.142 58.072 58.200 0.024 0.000 0.986 175 S CB 1.302 64.512 63.200 0.016 0.000 0.985 175 S HN 0.702 nan 8.310 nan 0.000 0.562 176 A N 0.578 123.409 122.820 0.017 0.000 1.940 176 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 176 A C 1.981 179.575 177.584 0.018 0.000 1.176 176 A CA 1.843 53.890 52.037 0.017 0.000 0.631 176 A CB -1.217 17.789 19.000 0.011 0.000 0.814 176 A HN 0.871 nan 8.150 nan 0.000 0.446 177 E N 0.256 120.466 120.200 0.016 0.000 2.072 177 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 177 E C 1.915 178.533 176.600 0.030 0.000 0.985 177 E CA 1.517 57.928 56.400 0.018 0.000 0.801 177 E CB -0.285 29.423 29.700 0.014 0.000 0.750 177 E HN 0.773 nan 8.360 nan 0.000 0.452 178 E N 0.316 120.535 120.200 0.030 0.000 2.106 178 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 178 E C 2.039 178.680 176.600 0.068 0.000 0.984 178 E CA 0.861 57.287 56.400 0.043 0.000 0.806 178 E CB -0.146 29.565 29.700 0.018 0.000 0.750 178 E HN 0.267 nan 8.360 nan 0.000 0.458 179 A N 1.241 124.089 122.820 0.046 0.000 1.933 179 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 179 A C 2.152 179.786 177.584 0.085 0.000 1.175 179 A CA 0.949 53.025 52.037 0.064 0.000 0.628 179 A CB -0.415 18.604 19.000 0.032 0.000 0.814 179 A HN 0.218 nan 8.150 nan 0.000 0.444 180 L N -0.078 121.177 121.223 0.053 0.000 2.027 180 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 180 L C 2.274 179.170 176.870 0.043 0.000 1.074 180 L CA 2.738 57.598 54.840 0.032 0.000 0.745 180 L CB -0.622 41.447 42.059 0.016 0.000 0.898 180 L HN 0.472 nan 8.230 nan 0.000 0.433 181 E N -1.272 118.965 120.200 0.061 0.000 2.110 181 E HA -0.318 4.032 4.350 -0.000 0.000 0.193 181 E C 2.112 178.765 176.600 0.087 0.000 0.988 181 E CA 1.630 58.068 56.400 0.063 0.000 0.804 181 E CB -0.614 29.129 29.700 0.072 0.000 0.745 181 E HN 0.599 nan 8.360 nan 0.000 0.458 182 Y N -0.545 119.749 120.300 -0.010 0.000 2.439 182 Y HA 0.074 4.624 4.550 0.000 0.000 0.292 182 Y C 1.507 177.397 175.900 -0.017 0.000 1.130 182 Y CA 1.694 59.787 58.100 -0.011 0.000 1.254 182 Y CB 0.300 38.755 38.460 -0.009 0.000 1.000 182 Y HN 0.230 nan 8.280 nan 0.000 0.554 183 G N -0.875 107.953 108.800 0.046 0.000 2.148 183 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.203 183 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.203 183 G C 0.864 175.774 174.900 0.017 0.000 0.993 183 G CA 0.337 45.424 45.100 -0.022 0.000 0.661 183 G HN 0.390 nan 8.290 nan 0.000 0.518 184 L N 0.178 121.454 121.223 0.087 0.000 2.179 184 L HA 0.377 4.717 4.340 -0.000 0.000 0.208 184 L C 1.700 178.574 176.870 0.007 0.000 1.096 184 L CA 1.332 56.209 54.840 0.061 0.000 0.779 184 L CB -0.161 41.953 42.059 0.092 0.000 0.922 184 L HN 0.612 nan 8.230 nan 0.000 0.443 185 I N -5.762 114.808 120.570 -0.001 0.000 3.002 185 I HA 0.370 4.540 4.170 -0.000 0.000 0.310 185 I C -0.269 175.806 176.117 -0.069 0.000 1.087 185 I CA -0.797 60.479 61.300 -0.041 0.000 1.017 185 I CB 1.837 39.824 38.000 -0.021 0.000 1.226 185 I HN -0.214 nan 8.210 nan 0.000 0.443 186 D N 0.957 121.273 120.400 -0.139 0.000 2.380 186 D HA 0.139 4.779 4.640 -0.000 0.000 0.212 186 D C 0.109 176.330 176.300 -0.132 0.000 1.021 186 D CA 0.920 54.830 54.000 -0.150 0.000 0.884 186 D CB 0.936 41.606 40.800 -0.218 0.000 1.001 186 D HN 0.500 nan 8.370 nan 0.000 0.506 187 K N 0.326 120.637 120.400 -0.147 0.000 2.568 187 K HA 0.407 4.726 4.320 -0.000 0.000 0.273 187 K C -1.780 174.855 176.600 0.058 0.000 0.951 187 K CA -0.550 55.715 56.287 -0.036 0.000 0.854 187 K CB 2.084 34.581 32.500 -0.006 0.000 1.424 187 K HN -0.223 nan 8.250 nan 0.000 0.427 188 I N 4.745 125.353 120.570 0.062 0.000 2.359 188 I HA 0.285 4.455 4.170 -0.000 0.000 0.294 188 I C -0.101 176.052 176.117 0.060 0.000 0.987 188 I CA -0.944 60.391 61.300 0.058 0.000 1.225 188 I CB 1.203 39.211 38.000 0.014 0.000 1.366 188 I HN 0.402 nan 8.210 nan 0.000 0.466 189 L N 5.264 126.517 121.223 0.051 0.000 2.439 189 L HA 0.429 4.769 4.340 -0.000 0.000 0.261 189 L C 1.044 177.873 176.870 -0.070 0.000 1.153 189 L CA -0.010 54.829 54.840 -0.001 0.000 0.808 189 L CB 1.179 43.213 42.059 -0.042 0.000 1.126 189 L HN 0.786 nan 8.230 nan 0.000 0.460 190 T N -3.697 110.782 114.554 -0.124 0.000 3.449 190 T HA 0.218 4.568 4.350 -0.000 0.000 0.268 190 T C 0.216 174.790 174.700 -0.210 0.000 0.996 190 T CA -0.260 61.676 62.100 -0.273 0.000 1.125 190 T CB 0.224 68.739 68.868 -0.587 0.000 1.172 190 T HN 0.768 nan 8.240 nan 0.000 0.430 191 H N 0.000 119.064 119.070 -0.011 0.000 2.539 191 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 191 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 191 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496