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 2zl3_1_L DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.298 176.300 -0.004 0.000 2.045 20 D CA 0.000 54.007 54.000 0.012 0.000 0.868 20 D CB 0.000 40.826 40.800 0.043 0.000 0.688 21 I N 4.294 124.826 120.570 -0.064 0.000 2.091 21 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 21 I C 1.620 177.668 176.117 -0.115 0.000 1.061 21 I CA 1.793 63.006 61.300 -0.145 0.000 1.317 21 I CB -0.465 37.361 38.000 -0.290 0.000 1.031 21 I HN 0.527 nan 8.210 nan 0.000 0.401 22 Y N 0.550 120.846 120.300 -0.008 0.000 2.256 22 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 22 Y C 2.794 178.699 175.900 0.007 0.000 1.155 22 Y CA 1.628 59.725 58.100 -0.004 0.000 1.203 22 Y CB -1.068 37.392 38.460 0.000 0.000 0.980 22 Y HN 0.195 nan 8.280 nan 0.000 0.530 23 S N -0.710 115.082 115.700 0.152 0.000 2.387 23 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 23 S C 2.105 176.751 174.600 0.076 0.000 1.026 23 S CA 0.551 58.809 58.200 0.097 0.000 0.972 23 S CB -0.128 63.106 63.200 0.058 0.000 0.814 23 S HN 0.261 nan 8.310 nan 0.000 0.477 24 R N 1.299 121.826 120.500 0.045 0.000 2.127 24 R HA 0.063 4.403 4.340 -0.000 0.000 0.238 24 R C 1.968 178.290 176.300 0.037 0.000 1.134 24 R CA 1.003 57.120 56.100 0.029 0.000 0.975 24 R CB -0.953 29.345 30.300 -0.003 0.000 0.865 24 R HN 0.430 nan 8.270 nan 0.000 0.447 25 L N -0.263 120.987 121.223 0.045 0.000 2.095 25 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 25 L C 2.276 179.196 176.870 0.084 0.000 1.080 25 L CA 0.394 55.262 54.840 0.047 0.000 0.759 25 L CB -0.454 41.631 42.059 0.042 0.000 0.914 25 L HN 0.112 nan 8.230 nan 0.000 0.439 26 L N 0.321 121.614 121.223 0.117 0.000 2.127 26 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 26 L C 2.377 179.339 176.870 0.152 0.000 1.089 26 L CA 1.755 56.684 54.840 0.149 0.000 0.757 26 L CB -0.548 41.612 42.059 0.168 0.000 0.899 26 L HN 0.108 nan 8.230 nan 0.000 0.434 27 K N -0.606 119.870 120.400 0.126 0.000 2.152 27 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 27 K C 0.411 177.056 176.600 0.076 0.000 1.048 27 K CA 1.388 57.741 56.287 0.110 0.000 0.933 27 K CB -0.169 32.379 32.500 0.080 0.000 0.721 27 K HN 0.365 nan 8.250 nan 0.000 0.447 28 D N 0.379 120.820 120.400 0.069 0.000 2.587 28 D HA 0.094 4.734 4.640 -0.000 0.000 0.233 28 D C -0.310 176.032 176.300 0.069 0.000 1.213 28 D CA 0.004 54.037 54.000 0.055 0.000 0.827 28 D CB 0.387 41.212 40.800 0.041 0.000 1.006 28 D HN 0.061 nan 8.370 nan 0.000 0.490 29 R N -0.513 120.033 120.500 0.077 0.000 3.953 29 R HA -0.194 4.146 4.340 -0.000 0.000 0.340 29 R C -0.195 176.181 176.300 0.127 0.000 1.195 29 R CA 0.530 56.680 56.100 0.084 0.000 0.929 29 R CB -2.474 27.864 30.300 0.063 0.000 1.402 29 R HN 0.343 nan 8.270 nan 0.000 0.540 30 I N 1.651 122.303 120.570 0.137 0.000 2.304 30 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 30 I C 0.486 176.705 176.117 0.171 0.000 1.018 30 I CA -0.630 60.777 61.300 0.178 0.000 1.260 30 I CB 1.693 39.753 38.000 0.100 0.000 1.390 30 I HN -0.241 nan 8.210 nan 0.000 0.475 31 V N 7.776 127.816 119.914 0.211 0.000 2.417 31 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 31 V C -0.252 175.956 176.094 0.189 0.000 1.024 31 V CA -0.643 61.758 62.300 0.168 0.000 0.861 31 V CB 1.837 33.746 31.823 0.143 0.000 0.985 31 V HN 0.372 nan 8.190 nan 0.000 0.436 32 L N 5.776 127.070 121.223 0.118 0.000 2.287 32 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 32 L C -0.515 176.383 176.870 0.047 0.000 1.022 32 L CA -0.175 54.728 54.840 0.105 0.000 0.814 32 L CB 1.459 43.562 42.059 0.072 0.000 1.217 32 L HN 0.570 nan 8.230 nan 0.000 0.420 33 L N 4.344 125.615 121.223 0.080 0.000 2.324 33 L HA 0.724 5.063 4.340 -0.000 0.000 0.274 33 L C -0.361 176.540 176.870 0.051 0.000 1.012 33 L CA 0.071 54.941 54.840 0.051 0.000 0.859 33 L CB 1.012 43.111 42.059 0.066 0.000 1.224 33 L HN 0.643 nan 8.230 nan 0.000 0.429 34 S N 2.944 118.658 115.700 0.023 0.000 2.538 34 S HA 1.016 5.486 4.470 -0.000 0.000 0.288 34 S C -0.047 174.563 174.600 0.017 0.000 1.108 34 S CA -0.139 58.079 58.200 0.030 0.000 0.971 34 S CB 1.604 64.823 63.200 0.033 0.000 1.041 34 S HN 1.743 nan 8.310 nan 0.000 0.483 35 G N 2.053 110.868 108.800 0.025 0.000 2.631 35 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.504 35 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.504 35 G C -0.969 173.944 174.900 0.021 0.000 1.306 35 G CA -0.724 44.388 45.100 0.020 0.000 0.897 35 G HN 0.978 nan 8.290 nan 0.000 0.520 36 E N -0.529 119.683 120.200 0.019 0.000 2.415 36 E HA 0.345 4.695 4.350 -0.000 0.000 0.262 36 E C 0.209 176.820 176.600 0.019 0.000 1.038 36 E CA 0.071 56.483 56.400 0.020 0.000 0.921 36 E CB 1.086 30.798 29.700 0.020 0.000 0.950 36 E HN 0.473 nan 8.360 nan 0.000 0.438 37 I N 3.002 123.586 120.570 0.022 0.000 2.315 37 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 37 I C 0.010 176.138 176.117 0.018 0.000 1.006 37 I CA -0.514 60.800 61.300 0.023 0.000 1.265 37 I CB 0.409 38.429 38.000 0.033 0.000 1.387 37 I HN 0.564 nan 8.210 nan 0.000 0.475 38 N N 3.192 121.900 118.700 0.015 0.000 3.157 38 N HA 0.296 5.036 4.740 -0.000 0.000 0.291 38 N C 0.031 175.547 175.510 0.011 0.000 1.515 38 N CA -0.785 52.271 53.050 0.011 0.000 0.807 38 N CB 0.532 39.023 38.487 0.007 0.000 1.672 38 N HN 0.249 nan 8.380 nan 0.000 0.592 39 D N -0.105 120.300 120.400 0.007 0.000 2.103 39 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 39 D C 1.480 177.784 176.300 0.006 0.000 0.997 39 D CA 1.846 55.850 54.000 0.006 0.000 0.833 39 D CB -0.454 40.348 40.800 0.003 0.000 0.961 39 D HN 0.522 nan 8.370 nan 0.000 0.447 40 S N 0.105 115.806 115.700 0.003 0.000 2.389 40 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 40 S C 2.261 176.861 174.600 -0.000 0.000 1.048 40 S CA 1.934 60.134 58.200 -0.000 0.000 1.117 40 S CB -0.524 62.674 63.200 -0.002 0.000 1.020 40 S HN 0.085 nan 8.310 nan 0.000 0.430 41 V N 2.308 122.223 119.914 0.001 0.000 2.255 41 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 41 V C 2.867 178.967 176.094 0.011 0.000 1.051 41 V CA 2.040 64.340 62.300 0.001 0.000 1.018 41 V CB -1.533 30.292 31.823 0.004 0.000 0.641 41 V HN 0.667 nan 8.190 nan 0.000 0.445 42 A N -0.445 122.387 122.820 0.019 0.000 1.892 42 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 42 A C 2.483 180.084 177.584 0.028 0.000 1.188 42 A CA 2.576 54.630 52.037 0.030 0.000 0.631 42 A CB -0.864 18.155 19.000 0.031 0.000 0.822 42 A HN 0.523 nan 8.150 nan 0.000 0.447 43 S N -0.594 115.117 115.700 0.019 0.000 2.353 43 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 43 S C 2.341 176.954 174.600 0.021 0.000 1.035 43 S CA 1.534 59.745 58.200 0.018 0.000 1.025 43 S CB -0.529 62.677 63.200 0.010 0.000 0.902 43 S HN 0.727 nan 8.310 nan 0.000 0.440 44 S N 1.009 116.715 115.700 0.010 0.000 2.380 44 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 44 S C 1.785 176.399 174.600 0.024 0.000 1.043 44 S CA 1.208 59.411 58.200 0.005 0.000 1.038 44 S CB -0.462 62.729 63.200 -0.015 0.000 0.872 44 S HN 0.325 nan 8.310 nan 0.000 0.456 45 I N 1.227 121.817 120.570 0.032 0.000 2.163 45 I HA -0.080 4.089 4.170 -0.000 0.000 0.240 45 I C 2.451 178.611 176.117 0.071 0.000 1.081 45 I CA 1.031 62.363 61.300 0.053 0.000 1.353 45 I CB -1.592 36.442 38.000 0.056 0.000 1.054 45 I HN 0.211 nan 8.210 nan 0.000 0.407 46 V N 1.521 121.475 119.914 0.065 0.000 2.469 46 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 46 V C 2.766 178.914 176.094 0.089 0.000 1.064 46 V CA 1.699 64.045 62.300 0.076 0.000 1.066 46 V CB -1.174 30.683 31.823 0.056 0.000 0.667 46 V HN 0.460 nan 8.190 nan 0.000 0.461 47 A N -0.927 121.939 122.820 0.076 0.000 1.968 47 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 47 A C 2.192 179.857 177.584 0.135 0.000 1.169 47 A CA 1.482 53.571 52.037 0.087 0.000 0.638 47 A CB -0.306 18.721 19.000 0.046 0.000 0.812 47 A HN 0.616 nan 8.150 nan 0.000 0.446 48 Q N -0.478 119.397 119.800 0.127 0.000 2.137 48 Q HA 0.054 4.394 4.340 -0.000 0.000 0.198 48 Q C 2.017 178.135 176.000 0.196 0.000 0.960 48 Q CA 0.989 56.902 55.803 0.183 0.000 0.847 48 Q CB -0.225 28.592 28.738 0.132 0.000 0.915 48 Q HN 0.646 nan 8.270 nan 0.000 0.448 49 L N 0.425 121.732 121.223 0.139 0.000 1.994 49 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 49 L C 2.356 179.290 176.870 0.107 0.000 1.071 49 L CA 1.100 56.007 54.840 0.111 0.000 0.745 49 L CB -0.572 41.548 42.059 0.102 0.000 0.892 49 L HN 0.264 nan 8.230 nan 0.000 0.431 50 L N -1.031 120.272 121.223 0.133 0.000 1.990 50 L HA -0.301 4.039 4.340 -0.000 0.000 0.213 50 L C 2.658 179.604 176.870 0.125 0.000 1.072 50 L CA 1.546 56.463 54.840 0.128 0.000 0.755 50 L CB -0.745 41.404 42.059 0.150 0.000 0.889 50 L HN 0.201 nan 8.230 nan 0.000 0.432 51 F N 0.905 120.879 119.950 0.040 0.000 2.065 51 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 51 F C 2.240 178.056 175.800 0.027 0.000 1.112 51 F CA 1.618 59.637 58.000 0.031 0.000 1.212 51 F CB -0.467 38.552 39.000 0.031 0.000 0.975 51 F HN -0.111 nan 8.300 nan 0.000 0.476 52 L N 0.003 121.119 121.223 -0.178 0.000 2.353 52 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 52 L C 2.422 179.173 176.870 -0.199 0.000 1.133 52 L CA 1.554 56.238 54.840 -0.260 0.000 0.798 52 L CB -0.668 41.364 42.059 -0.046 0.000 0.922 52 L HN 0.350 nan 8.230 nan 0.000 0.445 53 E N 0.191 120.315 120.200 -0.127 0.000 2.190 53 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 53 E C 2.191 178.715 176.600 -0.127 0.000 0.978 53 E CA 0.768 57.105 56.400 -0.103 0.000 0.839 53 E CB 0.208 29.867 29.700 -0.069 0.000 0.787 53 E HN 0.431 nan 8.360 nan 0.000 0.473 54 A N 1.127 123.857 122.820 -0.150 0.000 1.897 54 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 54 A C 2.002 179.470 177.584 -0.193 0.000 1.181 54 A CA 1.532 53.491 52.037 -0.130 0.000 0.620 54 A CB -0.443 18.515 19.000 -0.071 0.000 0.821 54 A HN 0.225 nan 8.150 nan 0.000 0.443 55 E N 0.167 120.149 120.200 -0.363 0.000 2.058 55 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 55 E C -0.196 176.295 176.600 -0.183 0.000 0.997 55 E CA 1.634 57.826 56.400 -0.346 0.000 0.801 55 E CB -0.000 29.373 29.700 -0.544 0.000 0.746 55 E HN 0.528 nan 8.360 nan 0.000 0.450 56 D N -2.564 117.742 120.400 -0.157 0.000 2.312 56 D HA 0.167 4.807 4.640 -0.000 0.000 0.229 56 D C -2.419 173.831 176.300 -0.083 0.000 1.337 56 D CA -1.257 52.684 54.000 -0.097 0.000 0.964 56 D CB 1.171 41.925 40.800 -0.077 0.000 1.456 56 D HN -0.191 nan 8.370 nan 0.000 0.547 57 P HA -0.124 nan 4.420 nan 0.000 0.222 57 P C 0.769 178.035 177.300 -0.057 0.000 1.142 57 P CA 0.947 64.005 63.100 -0.071 0.000 0.788 57 P CB 0.419 32.078 31.700 -0.068 0.000 0.767 58 E N -0.750 119.421 120.200 -0.047 0.000 2.132 58 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 58 E C 0.589 177.173 176.600 -0.026 0.000 0.951 58 E CA 0.435 56.815 56.400 -0.035 0.000 0.843 58 E CB -0.185 29.498 29.700 -0.029 0.000 0.807 58 E HN 0.302 nan 8.360 nan 0.000 0.467 59 K N 2.598 122.982 120.400 -0.026 0.000 2.451 59 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 59 K C -0.131 176.465 176.600 -0.006 0.000 1.020 59 K CA -0.138 56.141 56.287 -0.013 0.000 1.008 59 K CB 0.430 32.922 32.500 -0.013 0.000 0.917 59 K HN -0.007 nan 8.250 nan 0.000 0.478 60 D N 1.958 122.362 120.400 0.008 0.000 2.370 60 D HA 0.032 4.672 4.640 -0.000 0.000 0.235 60 D C 0.271 176.589 176.300 0.029 0.000 1.228 60 D CA 0.539 54.551 54.000 0.020 0.000 0.884 60 D CB 0.549 41.370 40.800 0.035 0.000 1.201 60 D HN 0.291 nan 8.370 nan 0.000 0.456 61 I N -0.208 120.385 120.570 0.039 0.000 2.545 61 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 61 I C 0.558 176.718 176.117 0.073 0.000 1.040 61 I CA -0.856 60.479 61.300 0.058 0.000 1.068 61 I CB 2.250 40.282 38.000 0.053 0.000 1.251 61 I HN 0.214 nan 8.210 nan 0.000 0.424 62 G N 6.220 115.087 108.800 0.113 0.000 2.428 62 G HA2 0.503 4.463 3.960 -0.000 0.000 0.320 62 G HA3 0.503 4.463 3.960 -0.000 0.000 0.320 62 G C -1.059 173.924 174.900 0.138 0.000 1.098 62 G CA -0.326 44.836 45.100 0.103 0.000 0.984 62 G HN 0.376 nan 8.290 nan 0.000 0.444 63 L N 3.783 125.020 121.223 0.024 0.000 2.259 63 L HA 0.528 4.868 4.340 -0.000 0.000 0.288 63 L C -1.099 175.763 176.870 -0.013 0.000 1.051 63 L CA -1.391 53.495 54.840 0.077 0.000 0.824 63 L CB -0.123 41.969 42.059 0.056 0.000 1.206 63 L HN 0.439 nan 8.230 nan 0.000 0.429 64 Y N 5.757 126.099 120.300 0.071 0.000 2.336 64 Y HA 0.486 5.036 4.550 -0.000 0.000 0.335 64 Y C 0.180 176.114 175.900 0.057 0.000 1.046 64 Y CA -0.314 57.827 58.100 0.068 0.000 1.198 64 Y CB 0.864 39.365 38.460 0.069 0.000 1.182 64 Y HN 0.417 nan 8.280 nan 0.000 0.502 65 I N 3.768 124.422 120.570 0.139 0.000 2.382 65 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 65 I C -0.581 175.590 176.117 0.090 0.000 1.002 65 I CA -0.633 60.724 61.300 0.096 0.000 1.135 65 I CB 1.351 39.382 38.000 0.051 0.000 1.288 65 I HN 0.539 nan 8.210 nan 0.000 0.448 66 N N 4.749 123.500 118.700 0.085 0.000 2.716 66 N HA 0.354 5.094 4.740 -0.000 0.000 0.253 66 N C -1.505 174.036 175.510 0.052 0.000 1.170 66 N CA -0.169 52.923 53.050 0.070 0.000 0.807 66 N CB 1.279 39.815 38.487 0.080 0.000 1.183 66 N HN 0.550 nan 8.380 nan 0.000 0.524 67 S N 2.546 118.270 115.700 0.041 0.000 2.536 67 S HA 0.573 5.043 4.470 -0.000 0.000 0.271 67 S C -2.464 172.148 174.600 0.020 0.000 1.134 67 S CA -1.194 57.025 58.200 0.031 0.000 0.897 67 S CB 1.682 64.902 63.200 0.033 0.000 1.094 67 S HN 0.355 nan 8.310 nan 0.000 0.473 68 P HA 0.297 nan 4.420 nan 0.000 0.249 68 P C 0.868 178.167 177.300 -0.002 0.000 1.229 68 P CA 0.937 64.046 63.100 0.014 0.000 0.788 68 P CB -0.208 31.510 31.700 0.030 0.000 1.072 69 G N -1.185 107.618 108.800 0.004 0.000 2.378 69 G HA2 0.301 4.261 3.960 -0.000 0.000 0.198 69 G HA3 0.301 4.261 3.960 -0.000 0.000 0.198 69 G C -0.287 174.629 174.900 0.026 0.000 1.223 69 G CA -0.305 44.800 45.100 0.008 0.000 1.088 69 G HN 0.592 nan 8.290 nan 0.000 0.530 70 G N -2.723 106.097 108.800 0.033 0.000 2.398 70 G HA2 0.533 4.493 3.960 -0.000 0.000 0.251 70 G HA3 0.533 4.493 3.960 -0.000 0.000 0.251 70 G C -0.624 174.287 174.900 0.018 0.000 1.277 70 G CA 0.587 45.703 45.100 0.027 0.000 0.927 70 G HN 1.831 nan 8.290 nan 0.000 0.477 71 V N 2.018 121.938 119.914 0.011 0.000 2.529 71 V HA 0.147 4.267 4.120 -0.000 0.000 0.292 71 V C 1.991 178.079 176.094 -0.010 0.000 1.028 71 V CA 0.344 62.644 62.300 -0.000 0.000 1.074 71 V CB 0.692 32.515 31.823 0.001 0.000 0.958 71 V HN 0.605 nan 8.190 nan 0.000 0.481 72 I N 3.873 124.424 120.570 -0.031 0.000 2.127 72 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 72 I C 2.703 178.794 176.117 -0.044 0.000 1.075 72 I CA 2.180 63.442 61.300 -0.064 0.000 1.334 72 I CB -0.470 37.477 38.000 -0.088 0.000 1.040 72 I HN 0.955 nan 8.210 nan 0.000 0.405 73 T N -1.954 112.585 114.554 -0.024 0.000 2.746 73 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 73 T C 2.000 176.708 174.700 0.014 0.000 1.039 73 T CA 1.785 63.882 62.100 -0.005 0.000 1.142 73 T CB -0.567 68.297 68.868 -0.007 0.000 0.866 73 T HN 0.234 nan 8.240 nan 0.000 0.444 74 S N 1.430 117.137 115.700 0.012 0.000 2.370 74 S HA 0.021 4.491 4.470 -0.000 0.000 0.226 74 S C 2.395 177.025 174.600 0.049 0.000 1.033 74 S CA 1.244 59.459 58.200 0.025 0.000 1.011 74 S CB -1.226 61.986 63.200 0.019 0.000 0.852 74 S HN 0.807 nan 8.310 nan 0.000 0.457 75 G N 1.710 110.539 108.800 0.048 0.000 2.433 75 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 75 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 75 G C 1.300 176.300 174.900 0.166 0.000 1.186 75 G CA 0.610 45.764 45.100 0.091 0.000 0.779 75 G HN 0.449 nan 8.290 nan 0.000 0.543 76 L N 0.989 122.295 121.223 0.137 0.000 2.187 76 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 76 L C 3.093 180.078 176.870 0.192 0.000 1.100 76 L CA 1.081 56.069 54.840 0.246 0.000 0.765 76 L CB -0.312 41.837 42.059 0.149 0.000 0.904 76 L HN 0.392 nan 8.230 nan 0.000 0.437 77 S N 0.677 116.442 115.700 0.108 0.000 2.348 77 S HA -0.159 4.311 4.470 -0.000 0.000 0.221 77 S C 1.946 176.594 174.600 0.079 0.000 1.033 77 S CA 1.230 59.465 58.200 0.058 0.000 1.010 77 S CB -0.188 63.034 63.200 0.037 0.000 0.891 77 S HN 0.358 nan 8.310 nan 0.000 0.442 78 I N 0.371 121.012 120.570 0.119 0.000 2.361 78 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 78 I C 2.381 178.607 176.117 0.181 0.000 1.133 78 I CA 1.478 62.857 61.300 0.131 0.000 1.413 78 I CB -0.538 37.541 38.000 0.131 0.000 1.073 78 I HN 0.419 nan 8.210 nan 0.000 0.424 79 Y N 2.046 122.408 120.300 0.103 0.000 2.133 79 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 79 Y C 2.182 178.136 175.900 0.091 0.000 1.134 79 Y CA 1.468 59.634 58.100 0.111 0.000 1.133 79 Y CB -0.584 38.002 38.460 0.211 0.000 0.987 79 Y HN 0.130 nan 8.280 nan 0.000 0.502 80 D N -0.499 119.760 120.400 -0.236 0.000 2.149 80 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 80 D C 2.051 178.292 176.300 -0.099 0.000 0.990 80 D CA 2.004 55.822 54.000 -0.303 0.000 0.839 80 D CB -0.271 40.422 40.800 -0.179 0.000 0.948 80 D HN 0.428 nan 8.370 nan 0.000 0.460 81 T N 0.814 115.365 114.554 -0.004 0.000 2.708 81 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 81 T C 2.189 176.968 174.700 0.132 0.000 1.037 81 T CA 0.967 63.136 62.100 0.115 0.000 1.146 81 T CB -0.157 68.770 68.868 0.099 0.000 0.865 81 T HN 0.149 nan 8.240 nan 0.000 0.435 82 M N 1.369 121.014 119.600 0.076 0.000 2.082 82 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 82 M C 2.102 178.423 176.300 0.035 0.000 1.069 82 M CA 1.451 56.791 55.300 0.067 0.000 1.102 82 M CB -0.403 32.254 32.600 0.095 0.000 1.336 82 M HN 0.144 nan 8.290 nan 0.000 0.404 83 N N -0.555 118.137 118.700 -0.014 0.000 2.416 83 N HA -0.053 4.687 4.740 -0.000 0.000 0.177 83 N C 1.483 177.016 175.510 0.038 0.000 1.036 83 N CA 0.772 53.808 53.050 -0.024 0.000 0.901 83 N CB -0.195 38.226 38.487 -0.111 0.000 0.976 83 N HN 0.246 nan 8.380 nan 0.000 0.444 84 F N 2.874 122.771 119.950 -0.090 0.000 2.134 84 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 84 F C 1.227 177.004 175.800 -0.039 0.000 1.097 84 F CA 0.448 58.411 58.000 -0.062 0.000 1.264 84 F CB -0.323 38.644 39.000 -0.054 0.000 1.001 84 F HN -0.144 nan 8.300 nan 0.000 0.479 85 I N -1.386 119.119 120.570 -0.108 0.000 3.276 85 I HA 0.246 4.416 4.170 -0.000 0.000 0.306 85 I C 1.397 177.424 176.117 -0.149 0.000 1.060 85 I CA -0.719 60.457 61.300 -0.207 0.000 1.133 85 I CB 0.601 38.553 38.000 -0.079 0.000 1.473 85 I HN -0.096 nan 8.210 nan 0.000 0.649 86 R N 0.255 120.673 120.500 -0.137 0.000 2.105 86 R HA 0.248 4.588 4.340 -0.000 0.000 0.214 86 R C -1.685 174.578 176.300 -0.060 0.000 1.091 86 R CA -0.067 55.974 56.100 -0.097 0.000 1.007 86 R CB -1.386 28.853 30.300 -0.101 0.000 0.912 86 R HN 0.512 nan 8.270 nan 0.000 0.450 87 P HA -0.055 nan 4.420 nan 0.000 0.267 87 P C -1.040 176.250 177.300 -0.017 0.000 1.201 87 P CA 0.480 63.562 63.100 -0.031 0.000 0.775 87 P CB 0.377 32.060 31.700 -0.028 0.000 0.854 88 D N 0.968 121.363 120.400 -0.007 0.000 2.317 88 D HA 0.117 4.757 4.640 -0.000 0.000 0.252 88 D C -0.373 175.934 176.300 0.011 0.000 1.174 88 D CA 0.061 54.061 54.000 -0.000 0.000 0.866 88 D CB 0.539 41.341 40.800 0.003 0.000 1.127 88 D HN -0.062 nan 8.370 nan 0.000 0.467 89 V N 3.362 123.284 119.914 0.012 0.000 2.339 89 V HA 0.096 4.216 4.120 -0.000 0.000 0.261 89 V C 0.621 176.720 176.094 0.009 0.000 1.058 89 V CA -0.491 61.822 62.300 0.022 0.000 0.897 89 V CB 0.484 32.327 31.823 0.033 0.000 1.052 89 V HN 0.549 nan 8.190 nan 0.000 0.480 90 S N 3.612 119.324 115.700 0.021 0.000 2.537 90 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 90 S C 0.129 174.715 174.600 -0.023 0.000 1.272 90 S CA -0.500 57.709 58.200 0.014 0.000 1.050 90 S CB 1.353 64.632 63.200 0.133 0.000 0.961 90 S HN 0.827 nan 8.310 nan 0.000 0.496 91 T N 0.902 115.415 114.554 -0.069 0.000 2.824 91 T HA 0.705 5.055 4.350 -0.000 0.000 0.280 91 T C -0.319 174.325 174.700 -0.093 0.000 0.995 91 T CA -0.861 61.184 62.100 -0.092 0.000 1.009 91 T CB 0.325 69.146 68.868 -0.077 0.000 0.955 91 T HN 0.673 nan 8.240 nan 0.000 0.452 92 I N 2.351 122.804 120.570 -0.195 0.000 2.447 92 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 92 I C -0.046 176.033 176.117 -0.064 0.000 1.023 92 I CA -1.006 60.196 61.300 -0.163 0.000 1.083 92 I CB 1.800 39.495 38.000 -0.509 0.000 1.245 92 I HN 0.810 nan 8.210 nan 0.000 0.434 93 C N 8.874 128.183 119.300 0.015 0.000 2.347 93 C HA 0.734 5.194 4.460 -0.000 0.000 0.353 93 C C 0.118 175.158 174.990 0.084 0.000 1.273 93 C CA -0.380 58.666 59.018 0.046 0.000 1.861 93 C CB -0.902 26.852 27.740 0.022 0.000 2.420 93 C HN 0.712 nan 8.230 nan 0.000 0.542 94 I N 4.701 125.337 120.570 0.110 0.000 2.730 94 I HA 0.806 4.976 4.170 -0.000 0.000 0.298 94 I C 0.651 176.822 176.117 0.090 0.000 1.089 94 I CA 0.095 61.464 61.300 0.114 0.000 1.041 94 I CB 1.783 39.876 38.000 0.155 0.000 1.235 94 I HN 0.970 nan 8.210 nan 0.000 0.423 95 G N 4.583 113.432 108.800 0.081 0.000 3.879 95 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.318 95 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.318 95 G C -0.024 174.912 174.900 0.060 0.000 1.344 95 G CA 0.983 46.124 45.100 0.069 0.000 1.024 95 G HN 1.307 nan 8.290 nan 0.000 0.681 96 Q N -0.987 118.845 119.800 0.054 0.000 2.534 96 Q HA 0.704 5.044 4.340 -0.000 0.000 0.290 96 Q C -1.117 174.901 176.000 0.031 0.000 0.991 96 Q CA -0.349 55.480 55.803 0.043 0.000 0.783 96 Q CB 1.822 30.590 28.738 0.050 0.000 1.470 96 Q HN 2.113 nan 8.270 nan 0.000 0.406 97 A N 0.757 123.582 122.820 0.008 0.000 2.768 97 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 97 A C -1.156 176.397 177.584 -0.051 0.000 1.159 97 A CA 0.120 52.151 52.037 -0.009 0.000 0.783 97 A CB 0.731 19.726 19.000 -0.009 0.000 1.333 97 A HN 0.929 nan 8.150 nan 0.000 0.412 98 A N 1.267 124.047 122.820 -0.068 0.000 2.350 98 A HA 1.031 5.351 4.320 -0.000 0.000 0.318 98 A C 0.934 178.397 177.584 -0.203 0.000 1.132 98 A CA 0.322 52.261 52.037 -0.163 0.000 0.811 98 A CB 0.712 19.622 19.000 -0.151 0.000 1.313 98 A HN 2.780 nan 8.150 nan 0.000 0.454 99 A N 0.147 122.726 122.820 -0.402 0.000 5.483 99 A HA -0.299 4.021 4.320 -0.000 0.000 0.309 99 A C 1.533 179.055 177.584 -0.104 0.000 1.898 99 A CA 2.400 54.166 52.037 -0.451 0.000 0.716 99 A CB -1.747 17.054 19.000 -0.331 0.000 1.309 99 A HN 2.142 nan 8.150 nan 0.000 0.380 100 M N 0.725 120.319 119.600 -0.010 0.000 2.337 100 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 100 M C 1.797 178.145 176.300 0.080 0.000 1.067 100 M CA 2.704 58.029 55.300 0.042 0.000 1.074 100 M CB -1.247 31.366 32.600 0.022 0.000 1.395 100 M HN 1.116 nan 8.290 nan 0.000 0.431 101 G N -1.040 107.774 108.800 0.024 0.000 2.408 101 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 101 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 101 G C 1.516 176.428 174.900 0.020 0.000 1.150 101 G CA 0.840 45.954 45.100 0.024 0.000 0.776 101 G HN 0.643 nan 8.290 nan 0.000 0.542 102 A N 0.442 123.260 122.820 -0.003 0.000 1.872 102 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 102 A C 2.131 179.728 177.584 0.022 0.000 1.187 102 A CA 1.370 53.397 52.037 -0.017 0.000 0.614 102 A CB -0.603 18.360 19.000 -0.061 0.000 0.826 102 A HN 0.343 nan 8.150 nan 0.000 0.442 103 F N 0.844 120.743 119.950 -0.086 0.000 2.063 103 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 103 F C 1.940 177.664 175.800 -0.126 0.000 1.109 103 F CA 2.083 60.019 58.000 -0.107 0.000 1.212 103 F CB -0.290 38.645 39.000 -0.107 0.000 0.973 103 F HN 0.151 nan 8.300 nan 0.000 0.480 104 L N -0.624 120.636 121.223 0.062 0.000 2.141 104 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 104 L C 2.387 179.212 176.870 -0.075 0.000 1.094 104 L CA 0.810 55.644 54.840 -0.011 0.000 0.763 104 L CB -0.732 41.383 42.059 0.092 0.000 0.908 104 L HN 0.302 nan 8.230 nan 0.000 0.437 105 L N 0.083 121.268 121.223 -0.063 0.000 2.017 105 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 105 L C 2.752 179.547 176.870 -0.125 0.000 1.073 105 L CA 2.254 57.048 54.840 -0.076 0.000 0.745 105 L CB -0.562 41.463 42.059 -0.057 0.000 0.894 105 L HN 0.337 nan 8.230 nan 0.000 0.432 106 S N -2.416 113.186 115.700 -0.163 0.000 2.507 106 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 106 S C 1.818 176.276 174.600 -0.236 0.000 0.988 106 S CA 0.828 58.915 58.200 -0.189 0.000 0.944 106 S CB -1.440 61.648 63.200 -0.188 0.000 0.762 106 S HN 0.553 nan 8.310 nan 0.000 0.526 107 C N 1.901 121.035 119.300 -0.277 0.000 2.618 107 C HA 0.407 4.867 4.460 -0.000 0.000 0.264 107 C C 1.875 176.825 174.990 -0.066 0.000 1.334 107 C CA -0.785 58.106 59.018 -0.212 0.000 1.731 107 C CB -1.827 25.754 27.740 -0.265 0.000 1.852 107 C HN 0.727 nan 8.230 nan 0.000 0.566 108 G N 0.492 109.237 108.800 -0.091 0.000 2.732 108 G HA2 0.398 4.358 3.960 -0.000 0.000 0.244 108 G HA3 0.398 4.358 3.960 -0.000 0.000 0.244 108 G C 0.242 175.094 174.900 -0.079 0.000 1.226 108 G CA 0.213 45.269 45.100 -0.074 0.000 0.860 108 G HN 0.658 nan 8.290 nan 0.000 0.583 109 A N 0.359 123.138 122.820 -0.067 0.000 2.561 109 A HA 0.241 4.561 4.320 -0.000 0.000 0.251 109 A C 1.044 178.567 177.584 -0.101 0.000 1.062 109 A CA 0.237 52.237 52.037 -0.062 0.000 0.761 109 A CB -0.082 18.895 19.000 -0.039 0.000 0.986 109 A HN 0.802 nan 8.150 nan 0.000 0.510 110 K N 2.666 123.019 120.400 -0.079 0.000 2.473 110 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 110 K C 1.129 177.668 176.600 -0.101 0.000 1.052 110 K CA 1.104 57.337 56.287 -0.090 0.000 1.114 110 K CB -0.405 32.059 32.500 -0.059 0.000 0.869 110 K HN 1.798 nan 8.250 nan 0.000 0.481 111 G N 3.844 112.557 108.800 -0.144 0.000 2.195 111 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 111 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 111 G C 0.178 174.939 174.900 -0.232 0.000 0.984 111 G CA 0.470 45.486 45.100 -0.141 0.000 0.633 111 G HN 0.681 nan 8.290 nan 0.000 0.525 112 K N 0.087 120.283 120.400 -0.339 0.000 2.792 112 K HA 0.256 4.576 4.320 -0.000 0.000 0.207 112 K C 0.319 176.348 176.600 -0.952 0.000 1.103 112 K CA -0.451 55.515 56.287 -0.535 0.000 1.048 112 K CB 0.837 33.282 32.500 -0.091 0.000 0.777 112 K HN 0.224 nan 8.250 nan 0.000 0.468 113 R N 1.096 121.024 120.500 -0.953 0.000 2.247 113 R HA 0.344 4.684 4.340 -0.000 0.000 0.329 113 R C -0.773 175.067 176.300 -0.767 0.000 1.014 113 R CA -0.307 55.394 56.100 -0.665 0.000 0.907 113 R CB 0.342 30.436 30.300 -0.344 0.000 1.146 113 R HN -0.043 nan 8.270 nan 0.000 0.499 114 F N -0.176 119.727 119.950 -0.078 0.000 2.585 114 F HA 0.670 5.197 4.527 -0.000 0.000 0.350 114 F C 0.672 176.432 175.800 -0.066 0.000 1.074 114 F CA -1.103 56.857 58.000 -0.067 0.000 1.032 114 F CB 1.636 40.594 39.000 -0.071 0.000 1.330 114 F HN 0.239 nan 8.300 nan 0.000 0.495 115 S N -0.064 115.741 115.700 0.175 0.000 2.543 115 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 115 S C -1.426 173.210 174.600 0.060 0.000 1.149 115 S CA -0.775 57.473 58.200 0.080 0.000 0.866 115 S CB 0.726 63.945 63.200 0.033 0.000 1.111 115 S HN 0.594 nan 8.310 nan 0.000 0.457 116 L N 3.744 124.991 121.223 0.041 0.000 2.439 116 L HA 0.351 4.691 4.340 -0.000 0.000 0.261 116 L C -1.403 175.430 176.870 -0.061 0.000 1.153 116 L CA -2.039 52.802 54.840 0.002 0.000 0.808 116 L CB 0.519 42.595 42.059 0.028 0.000 1.126 116 L HN 0.541 nan 8.230 nan 0.000 0.460 117 P HA -0.207 nan 4.420 nan 0.000 0.217 117 P C 0.762 177.851 177.300 -0.352 0.000 1.158 117 P CA 1.610 64.509 63.100 -0.335 0.000 0.887 117 P CB 0.067 31.426 31.700 -0.568 0.000 0.792 118 H N -2.286 116.796 119.070 0.019 0.000 2.520 118 H HA 0.319 4.875 4.556 -0.000 0.000 0.284 118 H C 0.449 175.786 175.328 0.014 0.000 1.037 118 H CA -0.048 56.008 56.048 0.013 0.000 1.168 118 H CB -0.212 29.557 29.762 0.011 0.000 1.497 118 H HN 0.088 nan 8.280 nan 0.000 0.547 119 S N 1.258 117.007 115.700 0.082 0.000 2.593 119 S HA 0.288 4.758 4.470 -0.000 0.000 0.269 119 S C 0.896 175.523 174.600 0.045 0.000 1.334 119 S CA -0.445 57.793 58.200 0.064 0.000 1.015 119 S CB 1.490 64.717 63.200 0.045 0.000 0.912 119 S HN 0.342 nan 8.310 nan 0.000 0.541 120 R N 0.874 121.400 120.500 0.042 0.000 2.604 120 R HA 0.602 4.942 4.340 -0.000 0.000 0.287 120 R C -0.863 175.441 176.300 0.007 0.000 0.970 120 R CA -0.707 55.416 56.100 0.038 0.000 0.946 120 R CB 0.874 31.221 30.300 0.078 0.000 1.127 120 R HN 0.405 nan 8.270 nan 0.000 0.473 121 I N 2.830 123.378 120.570 -0.036 0.000 2.582 121 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 121 I C -0.411 175.591 176.117 -0.191 0.000 1.066 121 I CA -0.674 60.564 61.300 -0.105 0.000 1.053 121 I CB 1.941 39.862 38.000 -0.131 0.000 1.241 121 I HN 0.566 nan 8.210 nan 0.000 0.421 122 M N 8.099 127.547 119.600 -0.252 0.000 2.284 122 M HA 0.516 4.996 4.480 -0.000 0.000 0.281 122 M C -1.878 174.199 176.300 -0.372 0.000 1.083 122 M CA -0.437 54.606 55.300 -0.429 0.000 0.965 122 M CB 2.546 34.723 32.600 -0.706 0.000 1.717 122 M HN 0.572 nan 8.290 nan 0.000 0.479 123 I N 2.369 122.769 120.570 -0.283 0.000 2.693 123 I HA 0.813 4.983 4.170 -0.000 0.000 0.303 123 I C -0.852 175.257 176.117 -0.014 0.000 1.025 123 I CA -0.495 60.728 61.300 -0.128 0.000 1.086 123 I CB 2.354 40.366 38.000 0.019 0.000 1.268 123 I HN 0.928 nan 8.210 nan 0.000 0.440 124 H N 1.869 120.925 119.070 -0.024 0.000 2.902 124 H HA 0.416 4.972 4.556 -0.000 0.000 0.297 124 H C -1.712 173.603 175.328 -0.022 0.000 1.406 124 H CA -1.240 54.793 56.048 -0.025 0.000 1.134 124 H CB 1.141 30.869 29.762 -0.058 0.000 1.833 124 H HN 0.775 nan 8.280 nan 0.000 0.527 125 Q N 0.089 119.876 119.800 -0.022 0.000 2.237 125 Q HA 0.543 4.883 4.340 -0.000 0.000 0.219 125 Q C -2.716 173.082 176.000 -0.336 0.000 0.999 125 Q CA -1.977 53.757 55.803 -0.115 0.000 0.959 125 Q CB 0.846 29.531 28.738 -0.088 0.000 1.173 125 Q HN 0.316 nan 8.270 nan 0.000 0.527 126 P HA 0.128 nan 4.420 nan 0.000 0.272 126 P C -1.033 176.130 177.300 -0.228 0.000 1.230 126 P CA -0.109 62.857 63.100 -0.223 0.000 0.788 126 P CB 0.519 32.141 31.700 -0.129 0.000 0.949 127 L N 0.742 121.851 121.223 -0.190 0.000 2.319 127 L HA 0.903 5.243 4.340 -0.000 0.000 0.267 127 L C 0.806 177.629 176.870 -0.078 0.000 1.011 127 L CA -0.272 54.489 54.840 -0.132 0.000 0.818 127 L CB 1.985 43.976 42.059 -0.113 0.000 1.316 127 L HN 0.602 nan 8.230 nan 0.000 0.432 128 G N -0.298 108.468 108.800 -0.057 0.000 2.325 128 G HA2 0.556 4.516 3.960 -0.000 0.000 0.295 128 G HA3 0.556 4.516 3.960 -0.000 0.000 0.295 128 G C -1.646 173.236 174.900 -0.030 0.000 1.274 128 G CA 0.020 45.096 45.100 -0.040 0.000 0.857 128 G HN 0.890 nan 8.290 nan 0.000 0.499 129 G N -1.564 107.221 108.800 -0.024 0.000 2.742 129 G HA2 0.905 4.865 3.960 -0.000 0.000 0.296 129 G HA3 0.905 4.865 3.960 -0.000 0.000 0.296 129 G C -1.002 173.888 174.900 -0.017 0.000 1.436 129 G CA 0.570 45.658 45.100 -0.019 0.000 0.928 129 G HN 1.913 nan 8.290 nan 0.000 0.520 130 A N 0.691 123.503 122.820 -0.015 0.000 2.449 130 A HA 0.906 5.226 4.320 -0.000 0.000 0.302 130 A C -0.730 176.848 177.584 -0.010 0.000 1.048 130 A CA -0.589 51.441 52.037 -0.013 0.000 0.708 130 A CB 2.272 21.263 19.000 -0.014 0.000 1.274 130 A HN 0.804 nan 8.150 nan 0.000 0.410 131 Q N 0.817 120.612 119.800 -0.009 0.000 2.345 131 Q HA 0.592 4.932 4.340 -0.000 0.000 0.275 131 Q C 0.043 176.039 176.000 -0.007 0.000 1.063 131 Q CA 0.215 56.013 55.803 -0.007 0.000 0.819 131 Q CB 2.183 30.917 28.738 -0.007 0.000 1.356 131 Q HN 2.220 nan 8.270 nan 0.000 0.418 132 G N 1.931 110.728 108.800 -0.006 0.000 2.253 132 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.190 132 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.190 132 G C -1.220 173.677 174.900 -0.005 0.000 1.274 132 G CA -0.691 44.406 45.100 -0.005 0.000 1.275 132 G HN 0.554 nan 8.290 nan 0.000 0.518 133 Q N 0.380 120.177 119.800 -0.005 0.000 2.260 133 Q HA 0.590 4.930 4.340 -0.000 0.000 0.242 133 Q C 1.556 177.553 176.000 -0.006 0.000 0.932 133 Q CA -0.093 55.707 55.803 -0.005 0.000 0.891 133 Q CB 1.700 30.435 28.738 -0.005 0.000 1.222 133 Q HN 1.068 nan 8.270 nan 0.000 0.453 134 A N 1.660 124.477 122.820 -0.005 0.000 1.948 134 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 134 A C 2.027 179.607 177.584 -0.006 0.000 1.177 134 A CA 2.320 54.353 52.037 -0.006 0.000 0.636 134 A CB -0.474 18.523 19.000 -0.005 0.000 0.815 134 A HN 0.723 nan 8.150 nan 0.000 0.449 135 S N 0.182 115.879 115.700 -0.006 0.000 2.368 135 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 135 S C 1.585 176.181 174.600 -0.006 0.000 1.029 135 S CA 1.284 59.481 58.200 -0.006 0.000 0.988 135 S CB -0.418 62.779 63.200 -0.005 0.000 0.838 135 S HN 0.667 nan 8.310 nan 0.000 0.462 136 D N 1.618 122.014 120.400 -0.006 0.000 2.097 136 D HA -0.030 4.610 4.640 -0.000 0.000 0.195 136 D C 1.915 178.210 176.300 -0.009 0.000 0.989 136 D CA 0.841 54.837 54.000 -0.007 0.000 0.827 136 D CB -0.429 40.367 40.800 -0.007 0.000 0.966 136 D HN 0.345 nan 8.370 nan 0.000 0.456 137 I N 1.108 121.672 120.570 -0.009 0.000 2.163 137 I HA -0.273 3.896 4.170 -0.000 0.000 0.243 137 I C 2.592 178.703 176.117 -0.011 0.000 1.085 137 I CA 1.230 62.524 61.300 -0.010 0.000 1.347 137 I CB -0.220 37.774 38.000 -0.009 0.000 1.044 137 I HN 0.010 nan 8.210 nan 0.000 0.408 138 E N 1.498 121.692 120.200 -0.009 0.000 2.051 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 138 E C 2.295 178.889 176.600 -0.010 0.000 0.991 138 E CA 1.404 57.799 56.400 -0.010 0.000 0.799 138 E CB -0.054 29.641 29.700 -0.008 0.000 0.748 138 E HN 0.437 nan 8.360 nan 0.000 0.449 139 I N 0.725 121.289 120.570 -0.009 0.000 2.163 139 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 139 I C 2.431 178.541 176.117 -0.012 0.000 1.085 139 I CA 1.143 62.438 61.300 -0.010 0.000 1.347 139 I CB -0.260 37.735 38.000 -0.009 0.000 1.044 139 I HN 0.232 nan 8.210 nan 0.000 0.408 140 I N -0.111 120.452 120.570 -0.013 0.000 2.208 140 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 140 I C 2.803 178.909 176.117 -0.018 0.000 1.097 140 I CA 1.542 62.832 61.300 -0.015 0.000 1.363 140 I CB -0.368 37.623 38.000 -0.015 0.000 1.051 140 I HN 0.237 nan 8.210 nan 0.000 0.413 141 S N 1.135 116.824 115.700 -0.017 0.000 2.370 141 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 141 S C 1.859 176.448 174.600 -0.019 0.000 1.033 141 S CA 1.946 60.135 58.200 -0.019 0.000 1.011 141 S CB -0.315 62.876 63.200 -0.017 0.000 0.852 141 S HN 0.416 nan 8.310 nan 0.000 0.457 142 N N 1.155 119.846 118.700 -0.016 0.000 2.188 142 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 142 N C 1.725 177.225 175.510 -0.016 0.000 1.018 142 N CA 1.301 54.343 53.050 -0.014 0.000 0.858 142 N CB -0.644 37.836 38.487 -0.011 0.000 0.989 142 N HN 0.528 nan 8.380 nan 0.000 0.426 143 E N 0.984 121.173 120.200 -0.017 0.000 2.106 143 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 143 E C 1.832 178.417 176.600 -0.025 0.000 0.984 143 E CA 0.513 56.902 56.400 -0.019 0.000 0.806 143 E CB -0.252 29.437 29.700 -0.018 0.000 0.750 143 E HN 0.137 nan 8.360 nan 0.000 0.458 144 I N 0.515 121.068 120.570 -0.029 0.000 2.142 144 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 144 I C 2.265 178.359 176.117 -0.039 0.000 1.078 144 I CA 1.128 62.406 61.300 -0.038 0.000 1.343 144 I CB -0.833 37.143 38.000 -0.040 0.000 1.046 144 I HN 0.239 nan 8.210 nan 0.000 0.405 145 L N -0.143 121.061 121.223 -0.031 0.000 2.083 145 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 145 L C 2.725 179.581 176.870 -0.022 0.000 1.083 145 L CA 1.188 56.012 54.840 -0.027 0.000 0.752 145 L CB -0.666 41.380 42.059 -0.020 0.000 0.899 145 L HN 0.226 nan 8.230 nan 0.000 0.433 146 R N 0.634 121.122 120.500 -0.019 0.000 2.096 146 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 146 R C 2.273 178.562 176.300 -0.018 0.000 1.127 146 R CA 1.348 57.440 56.100 -0.013 0.000 0.968 146 R CB -0.157 30.137 30.300 -0.011 0.000 0.861 146 R HN 0.337 nan 8.270 nan 0.000 0.440 147 L N 0.503 121.707 121.223 -0.032 0.000 2.156 147 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 147 L C 2.679 179.512 176.870 -0.062 0.000 1.095 147 L CA 1.172 55.982 54.840 -0.051 0.000 0.770 147 L CB -0.446 41.575 42.059 -0.064 0.000 0.914 147 L HN 0.235 nan 8.230 nan 0.000 0.439 148 K N 0.625 120.995 120.400 -0.050 0.000 2.002 148 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 148 K C 2.054 178.642 176.600 -0.020 0.000 1.048 148 K CA 1.626 57.887 56.287 -0.044 0.000 0.930 148 K CB -0.330 32.147 32.500 -0.038 0.000 0.714 148 K HN 0.299 nan 8.250 nan 0.000 0.438 149 G N 1.583 110.378 108.800 -0.009 0.000 2.408 149 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 149 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 149 G C 1.417 176.330 174.900 0.023 0.000 1.150 149 G CA 0.724 45.830 45.100 0.009 0.000 0.776 149 G HN 0.328 nan 8.290 nan 0.000 0.542 150 L N 0.439 121.671 121.223 0.015 0.000 2.042 150 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 150 L C 2.669 179.580 176.870 0.068 0.000 1.076 150 L CA 1.818 56.681 54.840 0.039 0.000 0.749 150 L CB -0.388 41.685 42.059 0.024 0.000 0.893 150 L HN 0.255 nan 8.230 nan 0.000 0.432 151 M N -1.143 118.464 119.600 0.011 0.000 2.334 151 M HA -0.072 4.408 4.480 -0.000 0.000 0.266 151 M C 1.776 178.179 176.300 0.171 0.000 1.082 151 M CA 0.834 56.160 55.300 0.043 0.000 1.141 151 M CB -0.438 32.003 32.600 -0.266 0.000 1.380 151 M HN 0.277 nan 8.290 nan 0.000 0.440 152 N N 0.273 119.028 118.700 0.092 0.000 2.244 152 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 152 N C 1.836 177.404 175.510 0.097 0.000 1.016 152 N CA 1.322 54.431 53.050 0.098 0.000 0.866 152 N CB -0.323 38.200 38.487 0.059 0.000 0.980 152 N HN 0.225 nan 8.380 nan 0.000 0.430 153 S N 0.674 116.427 115.700 0.088 0.000 2.356 153 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 153 S C 1.958 176.610 174.600 0.086 0.000 1.032 153 S CA 0.647 58.893 58.200 0.075 0.000 1.005 153 S CB -0.178 63.065 63.200 0.071 0.000 0.867 153 S HN 0.224 nan 8.310 nan 0.000 0.449 154 I N 0.821 121.473 120.570 0.137 0.000 2.315 154 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 154 I C 2.237 178.355 176.117 0.002 0.000 1.117 154 I CA 0.601 61.956 61.300 0.092 0.000 1.404 154 I CB -0.324 37.778 38.000 0.169 0.000 1.071 154 I HN 0.303 nan 8.210 nan 0.000 0.419 155 L N 1.053 122.333 121.223 0.095 0.000 2.017 155 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 155 L C 2.725 179.611 176.870 0.027 0.000 1.073 155 L CA 2.111 56.982 54.840 0.053 0.000 0.745 155 L CB -0.999 41.159 42.059 0.165 0.000 0.894 155 L HN 0.194 nan 8.230 nan 0.000 0.432 156 A N -1.203 121.642 122.820 0.041 0.000 1.873 156 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 156 A C 2.172 179.745 177.584 -0.018 0.000 1.193 156 A CA 2.093 54.136 52.037 0.009 0.000 0.629 156 A CB -0.613 18.398 19.000 0.017 0.000 0.826 156 A HN 0.605 nan 8.150 nan 0.000 0.447 157 Q N -0.777 119.016 119.800 -0.011 0.000 2.050 157 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 157 Q C 1.801 177.775 176.000 -0.044 0.000 0.980 157 Q CA 1.540 57.331 55.803 -0.020 0.000 0.840 157 Q CB -0.309 28.428 28.738 -0.002 0.000 0.898 157 Q HN 0.674 nan 8.270 nan 0.000 0.424 158 N N 0.011 118.670 118.700 -0.068 0.000 2.381 158 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 158 N C 1.625 177.088 175.510 -0.079 0.000 1.025 158 N CA 1.504 54.496 53.050 -0.097 0.000 0.888 158 N CB 0.011 38.394 38.487 -0.174 0.000 0.965 158 N HN 0.270 nan 8.380 nan 0.000 0.438 159 S N -2.764 112.897 115.700 -0.066 0.000 2.527 159 S HA 0.365 4.835 4.470 -0.000 0.000 0.227 159 S C 1.555 176.088 174.600 -0.112 0.000 1.059 159 S CA 0.551 58.703 58.200 -0.080 0.000 0.919 159 S CB 0.677 63.829 63.200 -0.080 0.000 0.805 159 S HN 0.310 nan 8.310 nan 0.000 0.500 160 G N 0.809 109.549 108.800 -0.099 0.000 2.195 160 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.224 160 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.224 160 G C -0.126 174.704 174.900 -0.117 0.000 0.990 160 G CA -0.127 44.916 45.100 -0.095 0.000 0.639 160 G HN 0.497 nan 8.290 nan 0.000 0.514 161 Q N 1.481 121.182 119.800 -0.166 0.000 2.340 161 Q HA 0.476 4.816 4.340 -0.000 0.000 0.249 161 Q C 0.962 176.908 176.000 -0.089 0.000 0.957 161 Q CA 0.530 56.225 55.803 -0.180 0.000 0.882 161 Q CB 1.378 29.936 28.738 -0.300 0.000 1.235 161 Q HN 0.866 nan 8.270 nan 0.000 0.439 162 S N 1.024 116.685 115.700 -0.066 0.000 2.572 162 S HA -0.002 4.468 4.470 -0.000 0.000 0.279 162 S C 1.118 175.708 174.600 -0.016 0.000 1.341 162 S CA -0.656 57.524 58.200 -0.034 0.000 1.043 162 S CB 0.542 63.725 63.200 -0.027 0.000 0.887 162 S HN 0.626 nan 8.310 nan 0.000 0.516 163 L N 1.862 123.083 121.223 -0.004 0.000 2.129 163 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 163 L C 2.407 179.285 176.870 0.012 0.000 1.087 163 L CA 2.426 57.273 54.840 0.011 0.000 0.757 163 L CB -1.273 40.794 42.059 0.013 0.000 0.896 163 L HN 1.046 nan 8.230 nan 0.000 0.434 164 E N -0.896 119.306 120.200 0.003 0.000 2.023 164 E HA -0.356 3.994 4.350 -0.000 0.000 0.196 164 E C 2.164 178.767 176.600 0.005 0.000 1.003 164 E CA 1.553 57.954 56.400 0.001 0.000 0.809 164 E CB -0.280 29.417 29.700 -0.004 0.000 0.755 164 E HN 0.599 nan 8.360 nan 0.000 0.449 165 Q N 0.523 120.325 119.800 0.002 0.000 2.133 165 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 165 Q C 2.089 178.119 176.000 0.050 0.000 0.991 165 Q CA 2.007 57.817 55.803 0.012 0.000 0.867 165 Q CB -0.311 28.422 28.738 -0.009 0.000 0.911 165 Q HN 0.448 nan 8.270 nan 0.000 0.417 166 I N 0.029 120.639 120.570 0.066 0.000 2.252 166 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 166 I C 2.119 178.277 176.117 0.069 0.000 1.102 166 I CA 1.397 62.767 61.300 0.117 0.000 1.385 166 I CB -1.768 36.300 38.000 0.114 0.000 1.064 166 I HN 0.296 nan 8.210 nan 0.000 0.414 167 A N 0.485 123.328 122.820 0.037 0.000 2.067 167 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 167 A C 2.441 180.022 177.584 -0.004 0.000 1.158 167 A CA 1.532 53.580 52.037 0.017 0.000 0.661 167 A CB -0.459 18.547 19.000 0.010 0.000 0.801 167 A HN 0.435 nan 8.150 nan 0.000 0.452 168 K N -0.448 119.944 120.400 -0.014 0.000 2.067 168 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 168 K C 0.903 177.444 176.600 -0.099 0.000 1.048 168 K CA 1.340 57.600 56.287 -0.045 0.000 0.954 168 K CB -0.102 32.373 32.500 -0.042 0.000 0.737 168 K HN 0.277 nan 8.250 nan 0.000 0.444 169 D N 0.327 120.652 120.400 -0.125 0.000 2.224 169 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 169 D C 1.543 177.717 176.300 -0.209 0.000 0.965 169 D CA 1.524 55.328 54.000 -0.327 0.000 0.852 169 D CB -0.037 40.528 40.800 -0.391 0.000 0.947 169 D HN 0.437 nan 8.370 nan 0.000 0.494 170 T N -2.287 112.247 114.554 -0.033 0.000 3.144 170 T HA 0.018 4.368 4.350 -0.000 0.000 0.249 170 T C 1.268 175.980 174.700 0.021 0.000 1.089 170 T CA 0.086 62.211 62.100 0.042 0.000 0.989 170 T CB 0.245 69.167 68.868 0.089 0.000 0.992 170 T HN -0.123 nan 8.240 nan 0.000 0.540 171 D N 1.383 121.773 120.400 -0.018 0.000 2.182 171 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 171 D C 1.006 177.302 176.300 -0.006 0.000 0.986 171 D CA 0.970 54.959 54.000 -0.018 0.000 0.847 171 D CB 0.312 41.095 40.800 -0.029 0.000 0.942 171 D HN 0.406 nan 8.370 nan 0.000 0.467 172 R N -0.452 120.053 120.500 0.008 0.000 2.855 172 R HA 0.253 4.593 4.340 -0.000 0.000 0.266 172 R C -1.270 175.077 176.300 0.078 0.000 1.034 172 R CA -0.923 55.199 56.100 0.038 0.000 0.944 172 R CB 0.931 31.251 30.300 0.034 0.000 1.219 172 R HN -0.052 nan 8.270 nan 0.000 0.474 173 D N 1.389 121.847 120.400 0.097 0.000 2.531 173 D HA -0.059 4.581 4.640 -0.000 0.000 0.239 173 D C -0.868 175.491 176.300 0.099 0.000 1.144 173 D CA 1.023 55.050 54.000 0.046 0.000 0.869 173 D CB 0.149 40.981 40.800 0.055 0.000 1.160 173 D HN 0.135 nan 8.370 nan 0.000 0.484 174 F N 4.785 124.603 119.950 -0.220 0.000 2.359 174 F HA 0.283 4.810 4.527 -0.000 0.000 0.370 174 F C -1.414 174.248 175.800 -0.229 0.000 1.077 174 F CA -1.182 56.720 58.000 -0.162 0.000 1.136 174 F CB -0.292 38.609 39.000 -0.164 0.000 1.387 174 F HN 0.178 nan 8.300 nan 0.000 0.468 175 Y N 6.192 126.433 120.300 -0.097 0.000 2.299 175 Y HA 0.605 5.155 4.550 -0.000 0.000 0.326 175 Y C 0.529 176.208 175.900 -0.368 0.000 1.164 175 Y CA -0.403 57.561 58.100 -0.227 0.000 1.234 175 Y CB 1.286 39.692 38.460 -0.091 0.000 1.219 175 Y HN 0.573 nan 8.280 nan 0.000 0.497 176 M N 0.174 119.656 119.600 -0.198 0.000 2.603 176 M HA 0.603 5.083 4.480 -0.000 0.000 0.275 176 M C -0.956 175.278 176.300 -0.110 0.000 1.226 176 M CA -1.045 54.119 55.300 -0.226 0.000 0.870 176 M CB 2.002 34.321 32.600 -0.468 0.000 1.716 176 M HN 0.495 nan 8.290 nan 0.000 0.482 177 S N 1.118 116.777 115.700 -0.068 0.000 2.624 177 S HA 0.662 5.132 4.470 -0.000 0.000 0.263 177 S C 1.097 175.675 174.600 -0.036 0.000 1.287 177 S CA -0.089 58.096 58.200 -0.026 0.000 0.990 177 S CB 1.276 64.475 63.200 -0.001 0.000 0.950 177 S HN 1.013 nan 8.310 nan 0.000 0.561 178 A N 1.367 124.177 122.820 -0.017 0.000 1.908 178 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 178 A C 2.240 179.816 177.584 -0.013 0.000 1.181 178 A CA 1.457 53.483 52.037 -0.018 0.000 0.627 178 A CB -0.881 18.110 19.000 -0.014 0.000 0.818 178 A HN 0.746 nan 8.150 nan 0.000 0.445 179 K N 0.036 120.432 120.400 -0.007 0.000 2.002 179 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 179 K C 1.862 178.469 176.600 0.011 0.000 1.048 179 K CA 1.855 58.145 56.287 0.004 0.000 0.930 179 K CB -0.484 32.020 32.500 0.008 0.000 0.714 179 K HN 0.696 nan 8.250 nan 0.000 0.438 180 E N -0.053 120.148 120.200 0.002 0.000 2.160 180 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 180 E C 1.856 178.465 176.600 0.016 0.000 0.991 180 E CA 1.025 57.431 56.400 0.009 0.000 0.810 180 E CB -0.070 29.610 29.700 -0.033 0.000 0.742 180 E HN 0.325 nan 8.360 nan 0.000 0.466 181 A N 1.761 124.569 122.820 -0.021 0.000 1.898 181 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 181 A C 2.080 179.691 177.584 0.045 0.000 1.181 181 A CA 1.501 53.531 52.037 -0.012 0.000 0.620 181 A CB -0.328 18.643 19.000 -0.047 0.000 0.819 181 A HN 0.074 nan 8.150 nan 0.000 0.442 182 K N 0.044 120.459 120.400 0.026 0.000 2.057 182 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 182 K C 1.736 178.358 176.600 0.038 0.000 1.049 182 K CA 1.646 57.945 56.287 0.020 0.000 0.931 182 K CB -0.179 32.328 32.500 0.012 0.000 0.714 182 K HN 0.642 nan 8.250 nan 0.000 0.440 183 E N -0.784 119.452 120.200 0.060 0.000 2.208 183 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 183 E C 1.671 178.331 176.600 0.099 0.000 0.988 183 E CA 0.745 57.185 56.400 0.067 0.000 0.828 183 E CB -0.108 29.637 29.700 0.075 0.000 0.763 183 E HN 0.371 nan 8.360 nan 0.000 0.478 184 Y N 0.495 120.802 120.300 0.011 0.000 2.395 184 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 184 Y C 1.615 177.523 175.900 0.012 0.000 1.123 184 Y CA 1.456 59.577 58.100 0.034 0.000 1.227 184 Y CB 0.480 38.969 38.460 0.049 0.000 1.012 184 Y HN 0.118 nan 8.280 nan 0.000 0.552 185 G N -0.879 107.959 108.800 0.065 0.000 2.184 185 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.206 185 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.206 185 G C 0.994 175.903 174.900 0.014 0.000 0.995 185 G CA 0.278 45.370 45.100 -0.014 0.000 0.651 185 G HN 0.357 nan 8.290 nan 0.000 0.511 186 L N 0.515 121.794 121.223 0.093 0.000 2.141 186 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 186 L C 1.769 178.614 176.870 -0.040 0.000 1.094 186 L CA 1.771 56.635 54.840 0.040 0.000 0.763 186 L CB -0.391 41.701 42.059 0.055 0.000 0.908 186 L HN 0.659 nan 8.230 nan 0.000 0.437 187 I N -6.275 114.268 120.570 -0.045 0.000 3.343 187 I HA 0.352 4.522 4.170 -0.000 0.000 0.315 187 I C -0.228 175.826 176.117 -0.104 0.000 1.153 187 I CA -0.859 60.381 61.300 -0.099 0.000 0.952 187 I CB 1.689 39.638 38.000 -0.085 0.000 1.287 187 I HN -0.257 nan 8.210 nan 0.000 0.472 188 D N 0.289 120.587 120.400 -0.169 0.000 2.431 188 D HA 0.158 4.798 4.640 -0.000 0.000 0.235 188 D C 0.120 176.386 176.300 -0.056 0.000 0.980 188 D CA 0.916 54.833 54.000 -0.137 0.000 0.912 188 D CB 0.926 41.593 40.800 -0.221 0.000 1.056 188 D HN 0.426 nan 8.370 nan 0.000 0.494 189 K N 0.388 120.778 120.400 -0.016 0.000 2.482 189 K HA 0.460 4.780 4.320 -0.000 0.000 0.257 189 K C -1.659 175.029 176.600 0.146 0.000 0.969 189 K CA -0.568 55.786 56.287 0.112 0.000 0.842 189 K CB 3.012 35.657 32.500 0.242 0.000 1.359 189 K HN -0.327 nan 8.250 nan 0.000 0.441 190 V N 4.357 124.331 119.914 0.100 0.000 2.266 190 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 190 V C -0.273 175.845 176.094 0.041 0.000 1.032 190 V CA -0.797 61.542 62.300 0.065 0.000 0.806 190 V CB 0.641 32.476 31.823 0.019 0.000 1.052 190 V HN 0.637 nan 8.190 nan 0.000 0.449 191 L N 6.222 127.473 121.223 0.046 0.000 2.654 191 L HA 0.191 4.531 4.340 -0.000 0.000 0.271 191 L C 0.657 177.509 176.870 -0.029 0.000 1.169 191 L CA 0.495 55.327 54.840 -0.014 0.000 0.947 191 L CB -0.054 41.966 42.059 -0.065 0.000 1.232 191 L HN 0.697 nan 8.230 nan 0.000 0.486 192 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 192 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481