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 3bp1_1_B DATA FIRST_RESID 29 DATA SEQUENCE NQYDPSLLQP VPRSLNRNDL HLSATLPFQG CDIWTLYELS WLNQKGLPQV DATA SEQUENCE AIGEVSIPAT SANLIESKSF KLYLNSYNQT RFASWDEVQT RLVHDLSACA DATA SEQUENCE GETVTVNVKS LNEYTAEPIV TXQGECIDDQ DIEIANYEFD DALLQGAAQG DATA SEQUENCE EEVSEVLHSH LLKSNXXXXX QPDWGSVEIA YHGAKXNREA LLRYLVSFRE DATA SEQUENCE HNEFHEQCVE RIFTDIXRYC QPQSLTVYAR YTRRGGLDIN PFRSSHQSAP DATA SEQUENCE NHNQRXARQ 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.530 175.510 0.033 0.000 1.280 29 N CA 0.000 53.065 53.050 0.026 0.000 0.885 29 N CB 0.000 38.508 38.487 0.035 0.000 1.341 30 Q N 0.776 120.589 119.800 0.022 0.000 2.252 30 Q HA 0.295 4.635 4.340 0.000 0.000 0.256 30 Q C -0.838 175.188 176.000 0.044 0.000 1.020 30 Q CA -0.693 55.127 55.803 0.029 0.000 0.913 30 Q CB 1.272 30.013 28.738 0.004 0.000 1.286 30 Q HN 0.653 nan 8.270 nan 0.000 0.480 31 Y N 1.531 121.767 120.300 -0.106 0.000 2.881 31 Y HA -0.114 4.436 4.550 0.000 0.000 0.335 31 Y C -0.458 175.403 175.900 -0.065 0.000 1.263 31 Y CA 0.821 58.827 58.100 -0.156 0.000 1.572 31 Y CB 0.394 38.703 38.460 -0.251 0.000 1.237 31 Y HN 0.392 nan 8.280 nan 0.000 0.568 32 D N 8.382 128.495 120.400 -0.478 0.000 2.328 32 D HA 0.259 4.900 4.640 0.000 0.000 0.243 32 D C -2.347 173.844 176.300 -0.182 0.000 1.324 32 D CA -2.022 51.774 54.000 -0.340 0.000 0.966 32 D CB 1.566 42.300 40.800 -0.110 0.000 1.324 32 D HN 0.265 nan 8.370 nan 0.000 0.549 33 P HA -0.100 nan 4.420 nan 0.000 0.222 33 P C 1.300 178.532 177.300 -0.113 0.000 1.147 33 P CA 0.793 63.835 63.100 -0.097 0.000 0.790 33 P CB 0.192 31.820 31.700 -0.121 0.000 0.780 34 S N -1.114 114.531 115.700 -0.091 0.000 2.547 34 S HA -0.053 4.417 4.470 0.000 0.000 0.235 34 S C 1.722 176.295 174.600 -0.044 0.000 0.980 34 S CA 0.573 58.730 58.200 -0.070 0.000 0.941 34 S CB -1.449 61.717 63.200 -0.056 0.000 0.763 34 S HN 0.106 nan 8.310 nan 0.000 0.532 35 L N 0.331 121.553 121.223 -0.002 0.000 2.275 35 L HA 0.190 4.530 4.340 0.000 0.000 0.215 35 L C 0.860 177.728 176.870 -0.004 0.000 1.119 35 L CA 0.353 55.215 54.840 0.037 0.000 0.790 35 L CB -0.482 41.654 42.059 0.128 0.000 0.919 35 L HN 0.308 nan 8.230 nan 0.000 0.443 36 L N 0.936 122.092 121.223 -0.112 0.000 2.455 36 L HA 0.035 4.375 4.340 0.000 0.000 0.272 36 L C 0.387 177.173 176.870 -0.141 0.000 1.174 36 L CA 0.441 55.153 54.840 -0.213 0.000 0.869 36 L CB 0.457 42.243 42.059 -0.456 0.000 1.130 36 L HN 0.198 nan 8.230 nan 0.000 0.474 37 Q N 6.435 126.175 119.800 -0.099 0.000 2.341 37 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 37 Q C -2.533 173.435 176.000 -0.054 0.000 1.013 37 Q CA -1.896 53.875 55.803 -0.053 0.000 0.798 37 Q CB 2.217 30.955 28.738 0.000 0.000 1.253 37 Q HN 0.256 nan 8.270 nan 0.000 0.457 38 P HA 0.192 nan 4.420 nan 0.000 0.277 38 P C -1.030 176.281 177.300 0.020 0.000 1.240 38 P CA -0.384 62.694 63.100 -0.035 0.000 0.798 38 P CB 1.368 33.035 31.700 -0.056 0.000 0.979 39 V N 3.572 123.520 119.914 0.058 0.000 2.531 39 V HA 0.354 4.474 4.120 0.000 0.000 0.301 39 V C -2.276 173.845 176.094 0.045 0.000 1.034 39 V CA -2.104 60.237 62.300 0.068 0.000 0.865 39 V CB 2.111 34.029 31.823 0.158 0.000 0.995 39 V HN 0.552 nan 8.190 nan 0.000 0.424 40 P HA 0.289 nan 4.420 nan 0.000 0.276 40 P C 0.274 177.584 177.300 0.016 0.000 1.230 40 P CA -0.296 62.810 63.100 0.010 0.000 0.776 40 P CB 0.998 32.694 31.700 -0.006 0.000 0.888 41 R N 1.571 122.093 120.500 0.036 0.000 2.189 41 R HA -0.075 4.265 4.340 0.000 0.000 0.223 41 R C 2.157 178.476 176.300 0.032 0.000 1.092 41 R CA 1.625 57.755 56.100 0.050 0.000 0.989 41 R CB -0.530 29.817 30.300 0.077 0.000 0.876 41 R HN 0.605 nan 8.270 nan 0.000 0.457 42 S N 0.961 116.671 115.700 0.016 0.000 2.419 42 S HA -0.111 4.359 4.470 0.000 0.000 0.233 42 S C 1.980 176.574 174.600 -0.010 0.000 1.016 42 S CA 0.732 58.936 58.200 0.006 0.000 0.974 42 S CB -0.345 62.855 63.200 -0.000 0.000 0.786 42 S HN 0.212 nan 8.310 nan 0.000 0.492 43 L N 1.631 122.838 121.223 -0.027 0.000 1.970 43 L HA -0.147 4.193 4.340 0.000 0.000 0.212 43 L C 2.868 179.705 176.870 -0.055 0.000 1.071 43 L CA 2.001 56.811 54.840 -0.051 0.000 0.751 43 L CB -0.707 41.302 42.059 -0.083 0.000 0.889 43 L HN 0.375 nan 8.230 nan 0.000 0.432 44 N N -0.377 118.290 118.700 -0.054 0.000 2.270 44 N HA -0.116 4.624 4.740 0.000 0.000 0.181 44 N C 1.899 177.402 175.510 -0.010 0.000 1.016 44 N CA 0.829 53.853 53.050 -0.043 0.000 0.870 44 N CB 0.120 38.582 38.487 -0.041 0.000 0.979 44 N HN 0.093 nan 8.380 nan 0.000 0.431 45 R N -0.092 120.419 120.500 0.018 0.000 2.096 45 R HA -0.045 4.295 4.340 0.000 0.000 0.235 45 R C 1.940 178.237 176.300 -0.005 0.000 1.127 45 R CA 1.268 57.392 56.100 0.040 0.000 0.968 45 R CB -0.454 29.884 30.300 0.064 0.000 0.861 45 R HN 0.439 nan 8.270 nan 0.000 0.440 46 N N 0.372 119.061 118.700 -0.020 0.000 2.166 46 N HA -0.162 4.578 4.740 0.000 0.000 0.186 46 N C 0.865 176.313 175.510 -0.102 0.000 1.019 46 N CA 1.092 54.124 53.050 -0.031 0.000 0.856 46 N CB 0.096 38.573 38.487 -0.017 0.000 0.993 46 N HN 0.124 nan 8.380 nan 0.000 0.426 47 D N 0.564 120.890 120.400 -0.123 0.000 2.219 47 D HA -0.071 4.569 4.640 0.000 0.000 0.205 47 D C 1.520 177.582 176.300 -0.397 0.000 0.970 47 D CA 0.623 54.499 54.000 -0.207 0.000 0.851 47 D CB -0.026 40.707 40.800 -0.111 0.000 0.943 47 D HN 0.363 nan 8.370 nan 0.000 0.488 48 L N 0.069 121.152 121.223 -0.234 0.000 2.599 48 L HA 0.036 4.376 4.340 0.000 0.000 0.230 48 L C -0.068 176.718 176.870 -0.140 0.000 1.141 48 L CA 0.109 54.857 54.840 -0.154 0.000 0.877 48 L CB -0.381 41.712 42.059 0.058 0.000 1.009 48 L HN 0.163 nan 8.230 nan 0.000 0.447 49 H N -1.396 117.707 119.070 0.054 0.000 2.886 49 H HA -0.115 4.441 4.556 0.000 0.000 0.294 49 H C 0.066 175.406 175.328 0.020 0.000 1.246 49 H CA 0.350 56.417 56.048 0.031 0.000 1.142 49 H CB -2.128 27.650 29.762 0.027 0.000 1.358 49 H HN 0.283 nan 8.280 nan 0.000 0.406 50 L N 1.161 122.425 121.223 0.069 0.000 2.350 50 L HA 0.267 4.607 4.340 0.000 0.000 0.275 50 L C 1.347 178.219 176.870 0.003 0.000 1.099 50 L CA -0.211 54.642 54.840 0.021 0.000 0.808 50 L CB 1.359 43.410 42.059 -0.014 0.000 1.149 50 L HN 0.306 nan 8.230 nan 0.000 0.442 51 S N 1.498 117.184 115.700 -0.023 0.000 2.645 51 S HA 0.323 4.793 4.470 0.000 0.000 0.266 51 S C 1.060 175.633 174.600 -0.045 0.000 1.258 51 S CA -0.100 58.085 58.200 -0.025 0.000 0.990 51 S CB 1.562 64.746 63.200 -0.027 0.000 0.967 51 S HN 0.694 nan 8.310 nan 0.000 0.556 52 A N 0.901 123.702 122.820 -0.032 0.000 2.070 52 A HA 0.110 4.430 4.320 0.000 0.000 0.220 52 A C 1.532 179.084 177.584 -0.053 0.000 1.159 52 A CA 1.344 53.361 52.037 -0.034 0.000 0.656 52 A CB -1.501 17.487 19.000 -0.019 0.000 0.800 52 A HN 1.198 nan 8.150 nan 0.000 0.453 53 T N -0.228 114.290 114.554 -0.060 0.000 2.739 53 T HA 0.579 4.929 4.350 0.000 0.000 0.298 53 T C -0.170 174.446 174.700 -0.140 0.000 0.929 53 T CA -0.596 61.459 62.100 -0.076 0.000 1.014 53 T CB 0.006 68.844 68.868 -0.051 0.000 0.914 53 T HN 0.187 nan 8.240 nan 0.000 0.509 54 L N 5.525 126.625 121.223 -0.205 0.000 2.417 54 L HA 0.336 4.676 4.340 0.000 0.000 0.268 54 L C -0.769 175.839 176.870 -0.437 0.000 1.158 54 L CA -2.009 52.569 54.840 -0.436 0.000 0.819 54 L CB 0.617 42.343 42.059 -0.554 0.000 1.112 54 L HN 0.516 nan 8.230 nan 0.000 0.458 55 P HA 0.063 nan 4.420 nan 0.000 0.253 55 P C -0.741 176.394 177.300 -0.274 0.000 1.260 55 P CA 0.426 63.347 63.100 -0.298 0.000 0.800 55 P CB -0.019 31.613 31.700 -0.114 0.000 1.162 56 F N -1.068 118.751 119.950 -0.217 0.000 2.662 56 F HA 0.656 5.183 4.527 0.000 0.000 0.312 56 F C -0.462 175.219 175.800 -0.197 0.000 1.113 56 F CA -1.595 56.174 58.000 -0.385 0.000 0.951 56 F CB 0.679 39.092 39.000 -0.978 0.000 1.344 56 F HN -0.213 nan 8.300 nan 0.000 0.462 57 Q N 0.756 120.652 119.800 0.160 0.000 2.633 57 Q HA 0.945 5.285 4.340 0.000 0.000 0.292 57 Q C -0.493 175.595 176.000 0.147 0.000 1.089 57 Q CA -0.985 54.919 55.803 0.169 0.000 0.811 57 Q CB 2.753 31.572 28.738 0.134 0.000 1.472 57 Q HN 1.516 nan 8.270 nan 0.000 0.464 58 G N -0.644 108.264 108.800 0.180 0.000 2.334 58 G HA2 0.331 4.291 3.960 0.000 0.000 0.249 58 G HA3 0.331 4.291 3.960 0.000 0.000 0.249 58 G C -1.202 173.810 174.900 0.187 0.000 1.327 58 G CA -0.274 44.984 45.100 0.263 0.000 0.979 58 G HN 1.536 nan 8.290 nan 0.000 0.471 59 C N -1.562 117.858 119.300 0.201 0.000 3.292 59 C HA 0.765 5.225 4.460 0.000 0.000 0.338 59 C C -1.940 173.154 174.990 0.174 0.000 1.323 59 C CA -1.170 57.938 59.018 0.149 0.000 1.232 59 C CB 1.547 29.342 27.740 0.093 0.000 1.517 59 C HN 0.836 nan 8.230 nan 0.000 0.470 60 D N 1.507 122.028 120.400 0.200 0.000 2.349 60 D HA 0.549 5.189 4.640 0.000 0.000 0.232 60 D C -0.483 175.997 176.300 0.300 0.000 1.071 60 D CA 0.197 54.334 54.000 0.229 0.000 0.832 60 D CB 1.688 42.669 40.800 0.302 0.000 1.086 60 D HN 0.602 nan 8.370 nan 0.000 0.504 61 I N 2.120 122.814 120.570 0.207 0.000 2.315 61 I HA 0.262 4.432 4.170 0.000 0.000 0.291 61 I C -0.465 175.771 176.117 0.198 0.000 1.006 61 I CA -0.628 60.805 61.300 0.221 0.000 1.265 61 I CB 0.824 38.915 38.000 0.152 0.000 1.387 61 I HN 0.122 nan 8.210 nan 0.000 0.475 62 W N 4.357 125.693 121.300 0.061 0.000 2.627 62 W HA 0.503 5.163 4.660 0.000 0.000 0.339 62 W C -0.258 176.218 176.519 -0.072 0.000 1.058 62 W CA -0.457 56.893 57.345 0.008 0.000 1.223 62 W CB 1.797 31.258 29.460 0.003 0.000 1.389 62 W HN 0.221 nan 8.180 nan 0.000 0.541 63 T N 3.824 118.415 114.554 0.061 0.000 2.792 63 T HA 0.529 4.879 4.350 0.000 0.000 0.280 63 T C -0.511 173.970 174.700 -0.365 0.000 0.990 63 T CA -0.717 61.245 62.100 -0.231 0.000 0.960 63 T CB 0.504 69.094 68.868 -0.464 0.000 0.939 63 T HN 0.128 nan 8.240 nan 0.000 0.439 64 L N 3.946 124.948 121.223 -0.367 0.000 2.321 64 L HA 0.363 4.703 4.340 0.000 0.000 0.272 64 L C 0.243 176.934 176.870 -0.298 0.000 1.050 64 L CA -0.795 53.877 54.840 -0.280 0.000 0.893 64 L CB 0.143 42.073 42.059 -0.214 0.000 1.272 64 L HN 0.741 nan 8.230 nan 0.000 0.435 65 Y N 0.369 120.627 120.300 -0.070 0.000 2.516 65 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 65 Y C 1.434 177.288 175.900 -0.076 0.000 1.131 65 Y CA 0.634 58.682 58.100 -0.086 0.000 1.281 65 Y CB 0.234 38.645 38.460 -0.082 0.000 1.013 65 Y HN 0.555 nan 8.280 nan 0.000 0.554 66 E N 0.069 120.303 120.200 0.056 0.000 2.685 66 E HA 0.118 4.468 4.350 0.000 0.000 0.208 66 E C -0.695 175.900 176.600 -0.009 0.000 0.996 66 E CA -0.317 56.098 56.400 0.026 0.000 1.054 66 E CB 0.296 30.018 29.700 0.037 0.000 1.075 66 E HN 0.062 nan 8.360 nan 0.000 0.460 67 L N 1.591 122.796 121.223 -0.030 0.000 2.477 67 L HA 0.214 4.554 4.340 0.000 0.000 0.272 67 L C -0.422 176.468 176.870 0.034 0.000 1.157 67 L CA 0.668 55.490 54.840 -0.030 0.000 0.889 67 L CB 0.978 43.004 42.059 -0.054 0.000 1.158 67 L HN -0.074 nan 8.230 nan 0.000 0.473 68 S N 4.453 120.209 115.700 0.093 0.000 2.533 68 S HA 0.795 5.265 4.470 0.000 0.000 0.271 68 S C -1.452 173.290 174.600 0.236 0.000 1.143 68 S CA -0.456 57.751 58.200 0.012 0.000 0.891 68 S CB 0.545 63.709 63.200 -0.059 0.000 1.105 68 S HN 0.745 nan 8.310 nan 0.000 0.468 69 W N 3.294 124.569 121.300 -0.042 0.000 2.940 69 W HA 0.780 5.440 4.660 -0.000 0.000 0.394 69 W C -2.431 174.143 176.519 0.090 0.000 1.155 69 W CA -1.202 56.197 57.345 0.089 0.000 1.165 69 W CB 0.340 29.865 29.460 0.108 0.000 1.492 69 W HN 0.573 nan 8.180 nan 0.000 0.593 70 L N 3.057 124.473 121.223 0.322 0.000 2.334 70 L HA 0.418 4.758 4.340 0.000 0.000 0.276 70 L C 0.366 177.405 176.870 0.281 0.000 1.014 70 L CA -1.150 53.772 54.840 0.136 0.000 0.815 70 L CB 1.103 43.239 42.059 0.127 0.000 1.268 70 L HN 0.627 nan 8.230 nan 0.000 0.428 71 N N 1.131 119.923 118.700 0.154 0.000 2.328 71 N HA -0.035 4.705 4.740 0.000 0.000 0.277 71 N C 0.489 176.111 175.510 0.187 0.000 1.286 71 N CA -0.401 52.800 53.050 0.251 0.000 0.949 71 N CB 0.158 38.772 38.487 0.211 0.000 1.136 71 N HN 0.702 nan 8.380 nan 0.000 0.550 72 Q N -1.593 118.307 119.800 0.167 0.000 2.488 72 Q HA 0.008 4.348 4.340 0.000 0.000 0.211 72 Q C 0.272 176.312 176.000 0.066 0.000 0.967 72 Q CA 1.198 57.063 55.803 0.103 0.000 0.926 72 Q CB -0.126 28.669 28.738 0.095 0.000 0.992 72 Q HN 0.583 nan 8.270 nan 0.000 0.506 73 K N -0.430 120.012 120.400 0.069 0.000 2.414 73 K HA 0.246 4.566 4.320 0.000 0.000 0.204 73 K C 0.401 177.024 176.600 0.038 0.000 1.026 73 K CA 0.297 56.611 56.287 0.045 0.000 1.108 73 K CB 1.047 33.572 32.500 0.041 0.000 0.855 73 K HN 0.385 nan 8.250 nan 0.000 0.517 74 G N 1.643 110.471 108.800 0.047 0.000 2.179 74 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 74 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 74 G C -0.221 174.694 174.900 0.024 0.000 0.977 74 G CA -0.108 45.013 45.100 0.036 0.000 0.641 74 G HN 0.229 nan 8.290 nan 0.000 0.533 75 L N 2.154 123.391 121.223 0.023 0.000 2.313 75 L HA 0.630 4.970 4.340 0.000 0.000 0.282 75 L C -1.839 175.007 176.870 -0.039 0.000 1.092 75 L CA -2.174 52.666 54.840 0.001 0.000 0.831 75 L CB 0.568 42.634 42.059 0.011 0.000 1.159 75 L HN -0.109 nan 8.230 nan 0.000 0.442 76 P HA 0.066 nan 4.420 nan 0.000 0.266 76 P C -1.289 175.868 177.300 -0.239 0.000 1.195 76 P CA 0.065 63.079 63.100 -0.144 0.000 0.768 76 P CB 0.467 32.108 31.700 -0.099 0.000 0.838 77 Q N 1.241 120.725 119.800 -0.527 0.000 2.345 77 Q HA 0.610 4.950 4.340 0.000 0.000 0.268 77 Q C -0.605 174.893 176.000 -0.836 0.000 1.054 77 Q CA -0.842 54.517 55.803 -0.739 0.000 0.835 77 Q CB 2.457 30.283 28.738 -1.520 0.000 1.339 77 Q HN 0.305 nan 8.270 nan 0.000 0.447 78 V N -2.235 117.377 119.914 -0.504 0.000 2.876 78 V HA 1.061 5.181 4.120 0.000 0.000 0.312 78 V C -0.879 175.113 176.094 -0.171 0.000 1.085 78 V CA -0.847 61.256 62.300 -0.328 0.000 0.945 78 V CB 1.709 33.457 31.823 -0.125 0.000 1.017 78 V HN 0.923 nan 8.190 nan 0.000 0.428 79 A N 3.392 126.165 122.820 -0.079 0.000 2.599 79 A HA 0.895 5.215 4.320 0.000 0.000 0.290 79 A C -1.368 176.253 177.584 0.061 0.000 1.101 79 A CA -0.736 51.353 52.037 0.087 0.000 0.674 79 A CB 1.570 20.595 19.000 0.040 0.000 1.277 79 A HN 0.973 nan 8.150 nan 0.000 0.419 80 I N 1.277 121.909 120.570 0.104 0.000 2.354 80 I HA 0.512 4.682 4.170 0.000 0.000 0.292 80 I C 0.797 176.933 176.117 0.031 0.000 0.989 80 I CA -0.460 60.830 61.300 -0.016 0.000 1.188 80 I CB 1.918 39.805 38.000 -0.187 0.000 1.342 80 I HN 0.766 nan 8.210 nan 0.000 0.457 81 G N 4.875 113.637 108.800 -0.063 0.000 2.348 81 G HA2 0.507 4.467 3.960 0.000 0.000 0.312 81 G HA3 0.507 4.467 3.960 0.000 0.000 0.312 81 G C -0.710 174.172 174.900 -0.030 0.000 1.126 81 G CA -0.353 44.724 45.100 -0.038 0.000 0.865 81 G HN 0.637 nan 8.290 nan 0.000 0.474 82 E N 1.042 121.260 120.200 0.029 0.000 2.185 82 E HA 0.411 4.761 4.350 0.000 0.000 0.261 82 E C -1.014 175.629 176.600 0.073 0.000 0.879 82 E CA -0.543 55.889 56.400 0.054 0.000 0.756 82 E CB 2.552 32.297 29.700 0.074 0.000 1.152 82 E HN 0.198 nan 8.360 nan 0.000 0.416 83 V N 1.979 121.965 119.914 0.120 0.000 2.604 83 V HA 0.393 4.513 4.120 0.000 0.000 0.305 83 V C -0.314 175.888 176.094 0.181 0.000 1.043 83 V CA -0.621 61.759 62.300 0.133 0.000 0.888 83 V CB 2.026 33.941 31.823 0.153 0.000 0.995 83 V HN 0.562 nan 8.190 nan 0.000 0.429 84 S N 5.037 120.812 115.700 0.125 0.000 2.552 84 S HA 0.697 5.167 4.470 0.000 0.000 0.314 84 S C -0.854 173.815 174.600 0.116 0.000 1.099 84 S CA -0.541 57.741 58.200 0.136 0.000 1.070 84 S CB 0.545 63.786 63.200 0.069 0.000 0.998 84 S HN 0.534 nan 8.310 nan 0.000 0.474 85 I N 6.038 126.712 120.570 0.174 0.000 2.339 85 I HA 0.364 4.535 4.170 0.000 0.000 0.290 85 I C -2.348 173.841 176.117 0.120 0.000 0.994 85 I CA -2.625 58.751 61.300 0.126 0.000 1.191 85 I CB 1.812 39.907 38.000 0.159 0.000 1.343 85 I HN 0.386 nan 8.210 nan 0.000 0.458 86 P HA 0.022 nan 4.420 nan 0.000 0.268 86 P C 0.479 177.836 177.300 0.096 0.000 1.204 86 P CA -0.001 63.146 63.100 0.079 0.000 0.768 86 P CB 0.954 32.686 31.700 0.054 0.000 0.842 87 A N 2.889 125.775 122.820 0.110 0.000 2.125 87 A HA -0.122 4.198 4.320 0.000 0.000 0.219 87 A C 1.651 179.311 177.584 0.126 0.000 1.156 87 A CA 1.943 54.054 52.037 0.123 0.000 0.671 87 A CB -1.399 17.674 19.000 0.122 0.000 0.794 87 A HN 0.606 nan 8.150 nan 0.000 0.459 88 T N -1.151 113.461 114.554 0.096 0.000 3.113 88 T HA 0.122 4.472 4.350 0.000 0.000 0.256 88 T C 1.001 175.732 174.700 0.051 0.000 1.131 88 T CA 0.459 62.602 62.100 0.071 0.000 1.074 88 T CB -0.789 68.110 68.868 0.052 0.000 0.944 88 T HN 0.581 nan 8.240 nan 0.000 0.516 89 S N 0.881 116.613 115.700 0.053 0.000 2.568 89 S HA 0.552 5.022 4.470 0.000 0.000 0.282 89 S C 1.725 176.344 174.600 0.031 0.000 1.338 89 S CA -0.327 57.892 58.200 0.030 0.000 1.045 89 S CB 1.055 64.271 63.200 0.025 0.000 0.873 89 S HN 0.408 nan 8.310 nan 0.000 0.516 90 A N 2.838 125.665 122.820 0.011 0.000 1.940 90 A HA -0.005 4.315 4.320 0.000 0.000 0.219 90 A C 0.852 178.447 177.584 0.018 0.000 1.176 90 A CA 0.958 53.001 52.037 0.011 0.000 0.631 90 A CB -0.654 18.343 19.000 -0.005 0.000 0.814 90 A HN 0.855 nan 8.150 nan 0.000 0.446 91 N N -0.802 117.905 118.700 0.013 0.000 2.272 91 N HA 0.543 5.283 4.740 0.000 0.000 0.305 91 N C -0.756 174.783 175.510 0.048 0.000 1.103 91 N CA -0.568 52.495 53.050 0.022 0.000 0.791 91 N CB 1.761 40.241 38.487 -0.012 0.000 1.356 91 N HN 0.255 nan 8.380 nan 0.000 0.486 92 L N -1.262 120.018 121.223 0.096 0.000 2.448 92 L HA 0.704 5.044 4.340 0.000 0.000 0.258 92 L C -0.030 176.901 176.870 0.102 0.000 1.104 92 L CA -0.542 54.390 54.840 0.154 0.000 0.800 92 L CB 0.424 42.639 42.059 0.258 0.000 1.241 92 L HN 0.380 nan 8.230 nan 0.000 0.472 93 I N 0.571 121.202 120.570 0.101 0.000 2.354 93 I HA 0.289 4.459 4.170 0.000 0.000 0.292 93 I C 0.185 176.384 176.117 0.137 0.000 0.989 93 I CA -0.561 60.712 61.300 -0.044 0.000 1.188 93 I CB 1.427 39.180 38.000 -0.413 0.000 1.342 93 I HN 0.695 nan 8.210 nan 0.000 0.457 94 E N 4.498 124.760 120.200 0.103 0.000 2.344 94 E HA 0.015 4.365 4.350 0.000 0.000 0.270 94 E C 0.969 177.662 176.600 0.155 0.000 1.021 94 E CA 0.069 56.544 56.400 0.124 0.000 0.887 94 E CB 1.238 31.016 29.700 0.131 0.000 0.997 94 E HN 0.765 nan 8.360 nan 0.000 0.429 95 S N 4.555 120.341 115.700 0.145 0.000 2.383 95 S HA -0.196 4.274 4.470 0.000 0.000 0.227 95 S C 1.781 176.489 174.600 0.180 0.000 1.026 95 S CA 1.333 59.706 58.200 0.287 0.000 0.981 95 S CB -0.043 63.260 63.200 0.171 0.000 0.818 95 S HN 0.591 nan 8.310 nan 0.000 0.472 96 K N 1.663 122.114 120.400 0.086 0.000 2.057 96 K HA -0.104 4.216 4.320 0.000 0.000 0.206 96 K C 2.408 179.081 176.600 0.122 0.000 1.050 96 K CA 1.560 57.898 56.287 0.085 0.000 0.935 96 K CB -0.447 32.084 32.500 0.052 0.000 0.715 96 K HN 0.565 nan 8.250 nan 0.000 0.439 97 S N -0.058 115.714 115.700 0.120 0.000 2.402 97 S HA -0.168 4.302 4.470 0.000 0.000 0.229 97 S C 1.926 176.648 174.600 0.203 0.000 1.021 97 S CA 0.709 58.980 58.200 0.118 0.000 0.974 97 S CB -0.693 62.541 63.200 0.057 0.000 0.800 97 S HN 0.464 nan 8.310 nan 0.000 0.484 98 F N 2.279 122.242 119.950 0.022 0.000 2.102 98 F HA -0.071 4.456 4.527 0.000 0.000 0.298 98 F C 2.661 178.530 175.800 0.115 0.000 1.105 98 F CA 1.451 59.463 58.000 0.019 0.000 1.239 98 F CB -0.141 38.772 39.000 -0.145 0.000 0.991 98 F HN 0.235 nan 8.300 nan 0.000 0.474 99 K N 0.862 121.431 120.400 0.282 0.000 2.032 99 K HA -0.215 4.105 4.320 0.000 0.000 0.209 99 K C 2.005 178.710 176.600 0.176 0.000 1.048 99 K CA 1.793 58.176 56.287 0.160 0.000 0.927 99 K CB -0.376 32.186 32.500 0.103 0.000 0.712 99 K HN 0.349 nan 8.250 nan 0.000 0.441 100 L N 0.153 121.484 121.223 0.180 0.000 2.046 100 L HA -0.213 4.127 4.340 0.000 0.000 0.208 100 L C 2.632 179.627 176.870 0.208 0.000 1.077 100 L CA 1.509 56.443 54.840 0.158 0.000 0.747 100 L CB -0.702 41.434 42.059 0.129 0.000 0.896 100 L HN 0.327 nan 8.230 nan 0.000 0.432 101 Y N 0.869 121.253 120.300 0.140 0.000 2.145 101 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 101 Y C 2.321 178.397 175.900 0.294 0.000 1.145 101 Y CA 1.512 59.713 58.100 0.169 0.000 1.148 101 Y CB -0.326 38.205 38.460 0.118 0.000 0.981 101 Y HN -0.013 nan 8.280 nan 0.000 0.507 102 L N 0.337 121.630 121.223 0.117 0.000 2.083 102 L HA -0.237 4.103 4.340 0.000 0.000 0.209 102 L C 2.022 178.934 176.870 0.071 0.000 1.083 102 L CA 1.800 56.609 54.840 -0.051 0.000 0.752 102 L CB -0.709 41.344 42.059 -0.011 0.000 0.899 102 L HN 0.339 nan 8.230 nan 0.000 0.433 103 N N -0.450 118.311 118.700 0.102 0.000 2.289 103 N HA -0.185 4.555 4.740 0.000 0.000 0.184 103 N C 1.924 177.520 175.510 0.143 0.000 1.016 103 N CA 1.222 54.339 53.050 0.111 0.000 0.872 103 N CB -0.040 38.502 38.487 0.091 0.000 0.973 103 N HN 0.327 nan 8.380 nan 0.000 0.433 104 S N -0.265 115.522 115.700 0.145 0.000 2.507 104 S HA -0.110 4.360 4.470 0.000 0.000 0.235 104 S C 1.423 176.140 174.600 0.196 0.000 0.988 104 S CA 0.562 58.840 58.200 0.129 0.000 0.944 104 S CB -0.404 62.837 63.200 0.067 0.000 0.762 104 S HN 0.329 nan 8.310 nan 0.000 0.526 105 Y N 2.340 122.696 120.300 0.095 0.000 2.457 105 Y HA 0.172 4.722 4.550 0.000 0.000 0.292 105 Y C 2.244 178.298 175.900 0.257 0.000 1.125 105 Y CA 0.410 58.645 58.100 0.225 0.000 1.254 105 Y CB -0.540 37.958 38.460 0.064 0.000 1.012 105 Y HN 0.282 nan 8.280 nan 0.000 0.555 106 N N -0.264 118.618 118.700 0.303 0.000 2.223 106 N HA -0.137 4.603 4.740 0.000 0.000 0.185 106 N C 1.014 176.626 175.510 0.170 0.000 1.016 106 N CA 1.142 54.317 53.050 0.209 0.000 0.863 106 N CB -0.146 38.417 38.487 0.127 0.000 0.983 106 N HN 0.323 nan 8.380 nan 0.000 0.429 107 Q N -0.249 119.641 119.800 0.150 0.000 2.175 107 Q HA 0.227 4.567 4.340 0.000 0.000 0.225 107 Q C -0.482 175.569 176.000 0.085 0.000 0.837 107 Q CA 0.067 55.928 55.803 0.097 0.000 1.032 107 Q CB 0.572 29.347 28.738 0.061 0.000 1.137 107 Q HN 0.106 nan 8.270 nan 0.000 0.483 108 T N 1.158 115.797 114.554 0.141 0.000 2.794 108 T HA 0.432 4.782 4.350 0.000 0.000 0.280 108 T C 0.167 174.877 174.700 0.018 0.000 0.987 108 T CA -0.513 61.585 62.100 -0.002 0.000 0.993 108 T CB 1.393 70.196 68.868 -0.108 0.000 0.939 108 T HN 0.019 nan 8.240 nan 0.000 0.449 109 R N 2.156 122.582 120.500 -0.123 0.000 2.340 109 R HA 0.458 4.798 4.340 0.000 0.000 0.300 109 R C -0.921 175.218 176.300 -0.269 0.000 1.069 109 R CA -0.098 55.984 56.100 -0.030 0.000 0.984 109 R CB 0.487 30.768 30.300 -0.032 0.000 1.003 109 R HN 0.483 nan 8.270 nan 0.000 0.459 110 F N -0.118 119.904 119.950 0.120 0.000 2.532 110 F HA 0.324 4.851 4.527 0.000 0.000 0.321 110 F C 1.050 176.910 175.800 0.099 0.000 1.089 110 F CA -0.689 57.327 58.000 0.026 0.000 0.926 110 F CB 1.850 40.778 39.000 -0.121 0.000 1.168 110 F HN 0.581 nan 8.300 nan 0.000 0.459 111 A N 1.633 124.576 122.820 0.206 0.000 1.940 111 A HA 0.083 4.403 4.320 0.000 0.000 0.219 111 A C 0.739 178.455 177.584 0.220 0.000 1.176 111 A CA 1.802 53.936 52.037 0.162 0.000 0.631 111 A CB -0.468 18.586 19.000 0.091 0.000 0.814 111 A HN 0.786 nan 8.150 nan 0.000 0.446 112 S N -5.502 110.355 115.700 0.262 0.000 2.611 112 S HA 0.367 4.837 4.470 0.000 0.000 0.268 112 S C -0.159 174.655 174.600 0.357 0.000 1.156 112 S CA -0.329 58.069 58.200 0.330 0.000 0.817 112 S CB -0.301 63.030 63.200 0.217 0.000 1.122 112 S HN 0.234 nan 8.310 nan 0.000 0.466 113 W N 1.289 122.678 121.300 0.148 0.000 2.374 113 W HA 0.076 4.736 4.660 0.000 0.000 0.288 113 W C 1.585 178.055 176.519 -0.081 0.000 1.218 113 W CA 1.249 58.636 57.345 0.069 0.000 1.245 113 W CB -0.770 28.799 29.460 0.183 0.000 1.126 113 W HN 0.748 nan 8.180 nan 0.000 0.545 114 D N -0.320 120.199 120.400 0.198 0.000 2.144 114 D HA -0.201 4.439 4.640 0.000 0.000 0.199 114 D C 1.824 178.121 176.300 -0.005 0.000 0.984 114 D CA 1.557 55.604 54.000 0.078 0.000 0.834 114 D CB -0.499 40.349 40.800 0.079 0.000 0.955 114 D HN 0.358 nan 8.370 nan 0.000 0.465 115 E N 0.612 120.810 120.200 -0.005 0.000 2.051 115 E HA -0.147 4.203 4.350 0.000 0.000 0.192 115 E C 2.136 178.620 176.600 -0.193 0.000 0.991 115 E CA 0.798 57.177 56.400 -0.036 0.000 0.799 115 E CB 0.174 29.913 29.700 0.065 0.000 0.748 115 E HN -0.016 nan 8.360 nan 0.000 0.449 116 V N 1.491 121.129 119.914 -0.460 0.000 2.295 116 V HA -0.276 3.844 4.120 0.000 0.000 0.246 116 V C 2.637 178.458 176.094 -0.456 0.000 1.049 116 V CA 2.057 63.869 62.300 -0.815 0.000 1.024 116 V CB -0.639 30.234 31.823 -1.583 0.000 0.648 116 V HN 0.405 nan 8.190 nan 0.000 0.447 117 Q N -0.029 119.586 119.800 -0.308 0.000 2.061 117 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 117 Q C 2.292 178.244 176.000 -0.081 0.000 0.984 117 Q CA 2.607 58.315 55.803 -0.159 0.000 0.846 117 Q CB -0.489 28.210 28.738 -0.064 0.000 0.902 117 Q HN 0.658 nan 8.270 nan 0.000 0.421 118 T N 1.230 115.749 114.554 -0.059 0.000 2.684 118 T HA -0.139 4.211 4.350 0.000 0.000 0.267 118 T C 1.867 176.591 174.700 0.039 0.000 1.036 118 T CA 1.389 63.487 62.100 -0.003 0.000 1.148 118 T CB -0.142 68.724 68.868 -0.003 0.000 0.863 118 T HN 0.334 nan 8.240 nan 0.000 0.436 119 R N 0.424 120.929 120.500 0.009 0.000 2.092 119 R HA 0.066 4.406 4.340 0.000 0.000 0.231 119 R C 2.492 178.939 176.300 0.244 0.000 1.119 119 R CA 0.870 57.036 56.100 0.109 0.000 0.970 119 R CB -0.589 29.710 30.300 -0.001 0.000 0.864 119 R HN 0.391 nan 8.270 nan 0.000 0.440 120 L N 0.104 121.413 121.223 0.143 0.000 2.027 120 L HA -0.163 4.177 4.340 0.000 0.000 0.206 120 L C 2.483 179.399 176.870 0.077 0.000 1.074 120 L CA 1.035 55.962 54.840 0.145 0.000 0.745 120 L CB -0.526 41.526 42.059 -0.010 0.000 0.898 120 L HN -0.030 nan 8.230 nan 0.000 0.433 121 V N -0.516 119.426 119.914 0.045 0.000 2.287 121 V HA -0.359 3.761 4.120 0.000 0.000 0.248 121 V C 2.562 178.674 176.094 0.029 0.000 1.053 121 V CA 2.139 64.452 62.300 0.021 0.000 1.027 121 V CB -0.877 30.961 31.823 0.025 0.000 0.646 121 V HN 0.563 nan 8.190 nan 0.000 0.447 122 H N 0.271 119.345 119.070 0.007 0.000 2.321 122 H HA -0.169 4.387 4.556 0.000 0.000 0.300 122 H C 2.069 177.385 175.328 -0.021 0.000 1.087 122 H CA 2.198 58.249 56.048 0.006 0.000 1.319 122 H CB -0.065 29.720 29.762 0.038 0.000 1.379 122 H HN 0.430 nan 8.280 nan 0.000 0.501 123 D N 0.636 121.101 120.400 0.110 0.000 2.103 123 D HA -0.079 4.561 4.640 0.000 0.000 0.199 123 D C 2.677 178.816 176.300 -0.269 0.000 0.978 123 D CA 0.664 54.643 54.000 -0.036 0.000 0.829 123 D CB -0.252 40.582 40.800 0.057 0.000 0.981 123 D HN 0.373 nan 8.370 nan 0.000 0.464 124 L N 0.695 121.761 121.223 -0.261 0.000 2.093 124 L HA -0.102 4.238 4.340 0.000 0.000 0.208 124 L C 2.465 179.170 176.870 -0.275 0.000 1.085 124 L CA 0.735 55.353 54.840 -0.370 0.000 0.755 124 L CB -0.321 41.523 42.059 -0.358 0.000 0.904 124 L HN -0.081 nan 8.230 nan 0.000 0.435 125 S N 0.197 115.773 115.700 -0.206 0.000 2.368 125 S HA -0.150 4.320 4.470 0.000 0.000 0.225 125 S C 2.247 176.726 174.600 -0.201 0.000 1.030 125 S CA 1.194 59.289 58.200 -0.175 0.000 0.999 125 S CB -0.287 62.826 63.200 -0.145 0.000 0.844 125 S HN 0.491 nan 8.310 nan 0.000 0.459 126 A N 0.207 122.865 122.820 -0.270 0.000 1.902 126 A HA -0.177 4.143 4.320 0.000 0.000 0.217 126 A C 2.428 179.894 177.584 -0.197 0.000 1.181 126 A CA 1.617 53.506 52.037 -0.247 0.000 0.623 126 A CB -1.307 17.510 19.000 -0.304 0.000 0.818 126 A HN 0.625 nan 8.150 nan 0.000 0.443 127 C N -0.912 118.247 119.300 -0.235 0.000 2.466 127 C HA 0.201 4.661 4.460 0.000 0.000 0.278 127 C C 3.134 178.020 174.990 -0.173 0.000 1.288 127 C CA 1.166 60.050 59.018 -0.224 0.000 1.722 127 C CB -1.188 26.358 27.740 -0.324 0.000 2.017 127 C HN 0.655 nan 8.230 nan 0.000 0.488 128 A N -1.007 121.707 122.820 -0.177 0.000 2.014 128 A HA 0.343 4.663 4.320 0.000 0.000 0.218 128 A C 2.027 179.567 177.584 -0.073 0.000 1.163 128 A CA 1.839 53.809 52.037 -0.112 0.000 0.652 128 A CB -0.937 17.999 19.000 -0.107 0.000 0.808 128 A HN 1.628 nan 8.150 nan 0.000 0.449 129 G N -1.610 107.137 108.800 -0.088 0.000 2.157 129 G HA2 -0.193 3.767 3.960 0.000 0.000 0.239 129 G HA3 -0.193 3.767 3.960 0.000 0.000 0.239 129 G C -0.063 174.806 174.900 -0.052 0.000 0.982 129 G CA 0.553 45.614 45.100 -0.066 0.000 0.650 129 G HN 0.850 nan 8.290 nan 0.000 0.527 130 E N -0.572 119.595 120.200 -0.055 0.000 2.412 130 E HA 0.510 4.860 4.350 0.000 0.000 0.279 130 E C -0.332 176.241 176.600 -0.046 0.000 0.984 130 E CA -0.462 55.916 56.400 -0.037 0.000 0.788 130 E CB 0.876 30.568 29.700 -0.013 0.000 1.277 130 E HN 0.055 nan 8.360 nan 0.000 0.455 131 T N 1.677 116.210 114.554 -0.034 0.000 2.902 131 T HA 0.230 4.580 4.350 0.000 0.000 0.301 131 T C 0.224 174.909 174.700 -0.025 0.000 1.012 131 T CA -0.038 62.042 62.100 -0.034 0.000 1.151 131 T CB 0.104 68.960 68.868 -0.019 0.000 0.946 131 T HN 0.344 nan 8.240 nan 0.000 0.542 132 V N 1.603 121.496 119.914 -0.036 0.000 3.093 132 V HA 0.803 4.923 4.120 0.000 0.000 0.320 132 V C 0.118 176.208 176.094 -0.007 0.000 1.093 132 V CA -0.877 61.410 62.300 -0.021 0.000 1.016 132 V CB 1.817 33.611 31.823 -0.048 0.000 1.096 132 V HN 0.766 nan 8.190 nan 0.000 0.452 133 T N 1.597 116.157 114.554 0.010 0.000 2.824 133 T HA 0.730 5.080 4.350 0.000 0.000 0.280 133 T C -0.609 174.104 174.700 0.022 0.000 0.995 133 T CA -0.350 61.759 62.100 0.015 0.000 1.009 133 T CB 1.407 70.287 68.868 0.020 0.000 0.955 133 T HN 0.772 nan 8.240 nan 0.000 0.452 134 V N 3.864 123.788 119.914 0.017 0.000 2.686 134 V HA 0.490 4.610 4.120 0.000 0.000 0.306 134 V C -0.937 175.169 176.094 0.021 0.000 1.065 134 V CA -1.059 61.252 62.300 0.017 0.000 0.894 134 V CB 2.093 33.915 31.823 -0.002 0.000 1.004 134 V HN 0.799 nan 8.190 nan 0.000 0.424 135 N N 3.064 121.784 118.700 0.033 0.000 2.524 135 N HA 0.414 5.154 4.740 0.000 0.000 0.261 135 N C -0.780 174.774 175.510 0.073 0.000 0.998 135 N CA -0.283 52.798 53.050 0.052 0.000 0.915 135 N CB 2.270 40.790 38.487 0.055 0.000 1.187 135 N HN 0.395 nan 8.380 nan 0.000 0.507 136 V N 3.080 123.049 119.914 0.091 0.000 2.353 136 V HA 0.215 4.335 4.120 0.000 0.000 0.264 136 V C 0.421 176.698 176.094 0.305 0.000 1.049 136 V CA -0.322 62.058 62.300 0.133 0.000 0.896 136 V CB 0.179 32.026 31.823 0.039 0.000 1.025 136 V HN 0.344 nan 8.190 nan 0.000 0.475 137 K N 3.027 123.616 120.400 0.315 0.000 2.182 137 K HA 0.515 4.835 4.320 0.000 0.000 0.262 137 K C 0.160 177.066 176.600 0.509 0.000 0.957 137 K CA -0.397 56.108 56.287 0.364 0.000 0.842 137 K CB 1.712 34.389 32.500 0.295 0.000 1.099 137 K HN 0.596 nan 8.250 nan 0.000 0.438 138 S N 2.214 118.180 115.700 0.444 0.000 2.573 138 S HA 0.035 4.505 4.470 0.000 0.000 0.277 138 S C 1.639 176.464 174.600 0.374 0.000 1.346 138 S CA -0.368 58.072 58.200 0.401 0.000 1.034 138 S CB 0.342 63.609 63.200 0.111 0.000 0.879 138 S HN 0.493 nan 8.310 nan 0.000 0.528 139 L N 1.972 123.385 121.223 0.318 0.000 2.131 139 L HA -0.166 4.174 4.340 0.000 0.000 0.210 139 L C 2.119 179.168 176.870 0.299 0.000 1.092 139 L CA 1.079 56.099 54.840 0.299 0.000 0.759 139 L CB -0.797 41.361 42.059 0.165 0.000 0.903 139 L HN 0.695 nan 8.230 nan 0.000 0.435 140 N N -0.104 118.704 118.700 0.180 0.000 2.550 140 N HA -0.187 4.553 4.740 0.000 0.000 0.186 140 N C 1.229 176.785 175.510 0.076 0.000 1.110 140 N CA 0.752 53.869 53.050 0.112 0.000 0.912 140 N CB -0.443 38.077 38.487 0.053 0.000 0.968 140 N HN 0.405 nan 8.380 nan 0.000 0.448 141 E N -0.832 119.404 120.200 0.060 0.000 2.409 141 E HA -0.136 4.214 4.350 0.000 0.000 0.198 141 E C 0.302 176.715 176.600 -0.311 0.000 1.024 141 E CA 0.726 57.036 56.400 -0.150 0.000 0.861 141 E CB -0.233 29.317 29.700 -0.250 0.000 0.788 141 E HN 0.602 nan 8.360 nan 0.000 0.521 142 Y N 0.015 120.347 120.300 0.052 0.000 2.444 142 Y HA 0.109 4.659 4.550 0.000 0.000 0.249 142 Y C 0.808 176.733 175.900 0.042 0.000 1.134 142 Y CA -0.123 58.010 58.100 0.054 0.000 1.261 142 Y CB 0.670 39.173 38.460 0.071 0.000 1.143 142 Y HN -0.222 nan 8.280 nan 0.000 0.523 143 T N 1.618 116.256 114.554 0.140 0.000 2.867 143 T HA 0.273 4.623 4.350 0.000 0.000 0.297 143 T C 1.052 175.788 174.700 0.060 0.000 0.989 143 T CA 0.794 62.950 62.100 0.092 0.000 1.159 143 T CB 0.454 69.359 68.868 0.063 0.000 0.928 143 T HN 0.459 nan 8.240 nan 0.000 0.538 144 A N 2.685 125.539 122.820 0.057 0.000 2.899 144 A HA -0.193 4.127 4.320 0.000 0.000 0.257 144 A C 0.481 178.091 177.584 0.043 0.000 1.335 144 A CA 1.225 53.287 52.037 0.040 0.000 0.924 144 A CB -2.136 16.879 19.000 0.025 0.000 1.105 144 A HN 0.865 nan 8.150 nan 0.000 0.765 145 E N 1.133 121.373 120.200 0.067 0.000 2.223 145 E HA 0.415 4.765 4.350 0.000 0.000 0.282 145 E C -1.909 174.734 176.600 0.072 0.000 1.046 145 E CA -1.503 54.938 56.400 0.069 0.000 0.857 145 E CB 0.746 30.507 29.700 0.102 0.000 1.055 145 E HN 0.466 nan 8.360 nan 0.000 0.409 146 P HA 0.139 nan 4.420 nan 0.000 0.278 146 P C -0.359 176.971 177.300 0.051 0.000 1.238 146 P CA -0.130 62.995 63.100 0.043 0.000 0.794 146 P CB 0.833 32.551 31.700 0.029 0.000 0.955 147 I N 1.908 122.500 120.570 0.037 0.000 2.588 147 I HA 0.106 4.276 4.170 0.000 0.000 0.283 147 I C 0.993 177.124 176.117 0.022 0.000 1.119 147 I CA -0.411 60.907 61.300 0.030 0.000 1.419 147 I CB 0.830 38.834 38.000 0.008 0.000 1.394 147 I HN 0.171 nan 8.210 nan 0.000 0.562 148 V N 2.084 122.015 119.914 0.028 0.000 2.881 148 V HA 0.639 4.759 4.120 0.000 0.000 0.316 148 V C -0.128 175.967 176.094 0.003 0.000 1.070 148 V CA -0.436 61.876 62.300 0.019 0.000 0.976 148 V CB 1.691 33.538 31.823 0.040 0.000 1.038 148 V HN 0.763 nan 8.190 nan 0.000 0.446 152 G N 1.600 110.496 108.800 0.161 0.000 2.553 152 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 152 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 152 G C -0.604 174.404 174.900 0.180 0.000 1.277 152 G CA 0.211 45.405 45.100 0.157 0.000 0.910 152 G HN 0.692 nan 8.290 nan 0.000 0.576 153 E N -0.724 119.509 120.200 0.054 0.000 2.200 153 E HA 0.446 4.796 4.350 0.000 0.000 0.283 153 E C 0.400 176.782 176.600 -0.363 0.000 1.015 153 E CA -0.515 55.844 56.400 -0.068 0.000 0.819 153 E CB 0.726 30.405 29.700 -0.036 0.000 1.081 153 E HN 0.790 nan 8.360 nan 0.000 0.397 154 C N 6.442 125.437 119.300 -0.508 0.000 2.632 154 C HA 0.237 4.697 4.460 0.000 0.000 0.415 154 C C 1.562 176.384 174.990 -0.280 0.000 1.332 154 C CA -0.431 58.174 59.018 -0.689 0.000 1.874 154 C CB -1.180 26.349 27.740 -0.351 0.000 2.596 154 C HN 0.883 nan 8.230 nan 0.000 0.590 155 I N 1.510 121.943 120.570 -0.228 0.000 3.883 155 I HA 0.244 4.414 4.170 0.000 0.000 0.326 155 I C 0.917 177.003 176.117 -0.051 0.000 1.283 155 I CA 0.492 61.732 61.300 -0.100 0.000 1.161 155 I CB -0.317 37.644 38.000 -0.065 0.000 1.012 155 I HN 0.447 nan 8.210 nan 0.000 0.421 156 D N 1.463 121.836 120.400 -0.045 0.000 2.269 156 D HA -0.110 4.530 4.640 0.000 0.000 0.208 156 D C 0.610 176.921 176.300 0.017 0.000 0.963 156 D CA 1.132 55.136 54.000 0.007 0.000 0.864 156 D CB -0.132 40.697 40.800 0.049 0.000 0.936 156 D HN 0.372 nan 8.370 nan 0.000 0.505 157 D N 1.352 121.756 120.400 0.007 0.000 2.608 157 D HA 0.059 4.699 4.640 0.000 0.000 0.224 157 D C -0.628 175.677 176.300 0.007 0.000 1.123 157 D CA 0.030 54.037 54.000 0.012 0.000 1.030 157 D CB -0.323 40.484 40.800 0.011 0.000 1.093 157 D HN 0.043 nan 8.370 nan 0.000 0.497 158 Q N 0.814 120.620 119.800 0.011 0.000 2.353 158 Q HA 0.231 4.572 4.340 0.000 0.000 0.268 158 Q C -0.932 175.074 176.000 0.010 0.000 1.045 158 Q CA -0.913 54.895 55.803 0.007 0.000 0.811 158 Q CB 1.941 30.682 28.738 0.005 0.000 1.305 158 Q HN 0.085 nan 8.270 nan 0.000 0.447 159 D N 3.343 123.748 120.400 0.007 0.000 2.631 159 D HA 0.223 4.863 4.640 0.000 0.000 0.227 159 D C -0.817 175.486 176.300 0.005 0.000 1.146 159 D CA -0.178 53.827 54.000 0.008 0.000 1.009 159 D CB -0.391 40.413 40.800 0.005 0.000 1.057 159 D HN 0.473 nan 8.370 nan 0.000 0.509 160 I N -1.587 118.987 120.570 0.006 0.000 2.740 160 I HA 0.659 4.829 4.170 0.000 0.000 0.303 160 I C -0.343 175.774 176.117 0.001 0.000 1.044 160 I CA -1.310 59.990 61.300 -0.001 0.000 1.064 160 I CB 2.143 40.139 38.000 -0.006 0.000 1.249 160 I HN -0.175 nan 8.210 nan 0.000 0.433 161 E N 4.935 125.129 120.200 -0.010 0.000 2.216 161 E HA 0.461 4.811 4.350 0.000 0.000 0.279 161 E C -1.283 175.290 176.600 -0.046 0.000 0.997 161 E CA -0.568 55.823 56.400 -0.015 0.000 0.817 161 E CB 1.217 30.907 29.700 -0.016 0.000 1.096 161 E HN 0.553 nan 8.360 nan 0.000 0.393 162 I N 4.452 124.985 120.570 -0.061 0.000 2.330 162 I HA 0.305 4.475 4.170 0.000 0.000 0.289 162 I C 0.450 176.426 176.117 -0.236 0.000 1.001 162 I CA -0.462 60.729 61.300 -0.181 0.000 1.193 162 I CB 0.678 38.539 38.000 -0.232 0.000 1.345 162 I HN 0.763 nan 8.210 nan 0.000 0.461 163 A N 6.080 128.759 122.820 -0.235 0.000 2.303 163 A HA 0.204 4.524 4.320 0.000 0.000 0.217 163 A C 0.607 178.072 177.584 -0.199 0.000 1.205 163 A CA 0.253 52.194 52.037 -0.160 0.000 0.875 163 A CB 0.009 18.951 19.000 -0.096 0.000 0.910 163 A HN 0.847 nan 8.150 nan 0.000 0.501 164 N N -2.660 115.814 118.700 -0.376 0.000 3.185 164 N HA 0.198 4.938 4.740 0.000 0.000 0.238 164 N C -1.432 173.748 175.510 -0.550 0.000 1.451 164 N CA -0.417 52.439 53.050 -0.323 0.000 0.888 164 N CB 0.242 38.668 38.487 -0.100 0.000 1.413 164 N HN -0.058 nan 8.380 nan 0.000 0.511 165 Y N -0.394 119.910 120.300 0.008 0.000 2.696 165 Y HA 0.364 4.914 4.550 0.000 0.000 0.260 165 Y C 0.236 176.146 175.900 0.017 0.000 1.165 165 Y CA -0.472 57.638 58.100 0.016 0.000 1.189 165 Y CB 0.494 38.973 38.460 0.031 0.000 1.180 165 Y HN 0.321 nan 8.280 nan 0.000 0.538 166 E N 0.887 121.122 120.200 0.059 0.000 2.354 166 E HA 0.042 4.392 4.350 0.000 0.000 0.269 166 E C -0.650 175.943 176.600 -0.012 0.000 1.036 166 E CA -0.679 55.750 56.400 0.048 0.000 0.876 166 E CB 0.839 30.549 29.700 0.015 0.000 1.009 166 E HN 0.148 nan 8.360 nan 0.000 0.416 167 F N 3.178 123.025 119.950 -0.172 0.000 2.578 167 F HA 0.010 4.537 4.527 0.000 0.000 0.376 167 F C -0.003 175.636 175.800 -0.270 0.000 1.085 167 F CA 0.326 58.097 58.000 -0.382 0.000 1.260 167 F CB 0.468 38.995 39.000 -0.788 0.000 1.095 167 F HN 0.222 nan 8.300 nan 0.000 0.573 168 D N 4.566 124.266 120.400 -1.166 0.000 2.323 168 D HA 0.118 4.758 4.640 0.000 0.000 0.242 168 D C 0.181 175.979 176.300 -0.837 0.000 1.347 168 D CA -0.440 53.074 54.000 -0.811 0.000 0.988 168 D CB 0.580 41.144 40.800 -0.393 0.000 1.314 168 D HN 0.592 nan 8.370 nan 0.000 0.564 169 D N 1.810 121.692 120.400 -0.865 0.000 2.263 169 D HA -0.100 4.541 4.640 0.000 0.000 0.208 169 D C 1.626 177.644 176.300 -0.471 0.000 0.971 169 D CA 0.888 54.691 54.000 -0.328 0.000 0.867 169 D CB -0.071 40.796 40.800 0.112 0.000 0.929 169 D HN 0.244 nan 8.370 nan 0.000 0.492 170 A N 0.172 122.753 122.820 -0.399 0.000 2.216 170 A HA 0.071 4.391 4.320 0.000 0.000 0.214 170 A C 2.079 179.389 177.584 -0.456 0.000 1.160 170 A CA 0.298 52.054 52.037 -0.469 0.000 0.725 170 A CB -0.880 18.006 19.000 -0.191 0.000 0.784 170 A HN 0.335 nan 8.150 nan 0.000 0.472 171 L N -0.920 120.087 121.223 -0.361 0.000 2.265 171 L HA -0.120 4.220 4.340 0.000 0.000 0.215 171 L C 1.927 178.607 176.870 -0.316 0.000 1.117 171 L CA 0.744 55.435 54.840 -0.248 0.000 0.782 171 L CB -0.258 41.728 42.059 -0.122 0.000 0.914 171 L HN 0.420 nan 8.230 nan 0.000 0.441 172 L N -0.882 120.002 121.223 -0.565 0.000 2.558 172 L HA -0.002 4.338 4.340 0.000 0.000 0.225 172 L C 1.008 177.572 176.870 -0.510 0.000 1.128 172 L CA -0.315 54.178 54.840 -0.579 0.000 0.868 172 L CB -0.138 41.487 42.059 -0.724 0.000 1.006 172 L HN 0.208 nan 8.230 nan 0.000 0.454 173 Q N 1.240 120.697 119.800 -0.571 0.000 2.247 173 Q HA 0.159 4.499 4.340 0.000 0.000 0.288 173 Q C 1.119 177.063 176.000 -0.094 0.000 1.079 173 Q CA 1.059 56.744 55.803 -0.196 0.000 0.932 173 Q CB 0.398 29.058 28.738 -0.129 0.000 1.133 173 Q HN 0.344 nan 8.270 nan 0.000 0.377 174 G N 2.877 111.666 108.800 -0.018 0.000 2.155 174 G HA2 -0.335 3.626 3.960 0.000 0.000 0.257 174 G HA3 -0.335 3.626 3.960 0.000 0.000 0.257 174 G C 0.695 175.563 174.900 -0.053 0.000 0.983 174 G CA 0.539 45.622 45.100 -0.029 0.000 0.676 174 G HN 1.171 nan 8.290 nan 0.000 0.528 175 A N -0.672 122.098 122.820 -0.084 0.000 2.168 175 A HA 0.609 4.929 4.320 0.000 0.000 0.215 175 A C 1.691 179.226 177.584 -0.083 0.000 1.152 175 A CA 1.920 53.899 52.037 -0.097 0.000 0.716 175 A CB 0.020 18.933 19.000 -0.146 0.000 0.794 175 A HN 1.990 nan 8.150 nan 0.000 0.465 176 A N -0.209 122.569 122.820 -0.069 0.000 2.923 176 A HA 0.572 4.892 4.320 0.000 0.000 0.343 176 A C 0.219 177.788 177.584 -0.025 0.000 1.199 176 A CA -0.375 51.625 52.037 -0.061 0.000 0.878 176 A CB 0.026 18.970 19.000 -0.093 0.000 1.104 176 A HN 0.401 nan 8.150 nan 0.000 0.483 177 Q N 0.800 120.592 119.800 -0.013 0.000 2.171 177 Q HA 0.196 4.536 4.340 0.000 0.000 0.218 177 Q C 1.034 177.039 176.000 0.009 0.000 0.822 177 Q CA 0.007 55.807 55.803 -0.004 0.000 0.987 177 Q CB 1.354 30.087 28.738 -0.009 0.000 1.144 177 Q HN 0.791 nan 8.270 nan 0.000 0.494 178 G N 1.227 110.040 108.800 0.022 0.000 2.535 178 G HA2 0.147 4.107 3.960 0.000 0.000 0.282 178 G HA3 0.147 4.107 3.960 0.000 0.000 0.282 178 G C 0.066 174.990 174.900 0.040 0.000 1.350 178 G CA -0.473 44.647 45.100 0.033 0.000 1.039 178 G HN 0.160 nan 8.290 nan 0.000 0.509 179 E N -0.031 120.194 120.200 0.041 0.000 2.409 179 E HA 0.029 4.379 4.350 0.000 0.000 0.257 179 E C -0.103 176.534 176.600 0.062 0.000 1.150 179 E CA -0.301 56.124 56.400 0.043 0.000 0.942 179 E CB 0.764 30.485 29.700 0.034 0.000 0.979 179 E HN 0.522 nan 8.360 nan 0.000 0.447 180 E N 0.597 120.835 120.200 0.064 0.000 2.366 180 E HA 0.198 4.548 4.350 0.000 0.000 0.266 180 E C -0.320 176.340 176.600 0.099 0.000 1.015 180 E CA -0.401 56.056 56.400 0.094 0.000 0.906 180 E CB 0.584 30.348 29.700 0.107 0.000 0.979 180 E HN 0.427 nan 8.360 nan 0.000 0.443 181 V N 0.626 120.607 119.914 0.112 0.000 3.160 181 V HA 0.685 4.805 4.120 0.000 0.000 0.310 181 V C -0.651 175.438 176.094 -0.007 0.000 1.181 181 V CA -0.951 61.367 62.300 0.031 0.000 1.047 181 V CB 2.264 34.074 31.823 -0.022 0.000 1.068 181 V HN 0.504 nan 8.190 nan 0.000 0.441 182 S N 1.791 117.426 115.700 -0.109 0.000 2.552 182 S HA 0.760 5.230 4.470 0.000 0.000 0.314 182 S C -0.691 173.759 174.600 -0.251 0.000 1.099 182 S CA -0.564 57.520 58.200 -0.194 0.000 1.070 182 S CB 0.925 64.041 63.200 -0.141 0.000 0.998 182 S HN 1.093 nan 8.310 nan 0.000 0.474 183 E N 0.854 120.799 120.200 -0.424 0.000 2.445 183 E HA 0.703 5.053 4.350 0.000 0.000 0.279 183 E C -1.808 174.693 176.600 -0.164 0.000 1.018 183 E CA -1.051 55.198 56.400 -0.251 0.000 0.816 183 E CB 1.158 30.745 29.700 -0.188 0.000 1.356 183 E HN 0.281 nan 8.360 nan 0.000 0.462 184 V N 1.533 121.439 119.914 -0.014 0.000 2.588 184 V HA 0.487 4.607 4.120 0.000 0.000 0.304 184 V C -0.486 175.678 176.094 0.116 0.000 1.042 184 V CA -0.633 61.718 62.300 0.085 0.000 0.877 184 V CB 1.228 33.111 31.823 0.101 0.000 0.996 184 V HN 0.553 nan 8.190 nan 0.000 0.425 185 L N 5.031 126.346 121.223 0.154 0.000 2.341 185 L HA 0.785 5.125 4.340 0.000 0.000 0.267 185 L C -0.573 176.371 176.870 0.123 0.000 1.009 185 L CA -0.650 54.248 54.840 0.098 0.000 0.819 185 L CB 2.310 44.433 42.059 0.107 0.000 1.323 185 L HN 0.864 nan 8.230 nan 0.000 0.425 186 H N -0.128 118.932 119.070 -0.017 0.000 3.008 186 H HA 0.677 5.233 4.556 0.000 0.000 0.354 186 H C -1.816 173.413 175.328 -0.164 0.000 1.252 186 H CA -0.774 55.218 56.048 -0.094 0.000 1.117 186 H CB 2.094 31.779 29.762 -0.129 0.000 1.857 186 H HN 0.476 nan 8.280 nan 0.000 0.547 187 S N -0.334 115.299 115.700 -0.112 0.000 2.546 187 S HA 0.274 4.744 4.470 0.000 0.000 0.274 187 S C -0.573 173.862 174.600 -0.276 0.000 1.121 187 S CA -0.629 57.460 58.200 -0.185 0.000 0.887 187 S CB 1.176 64.332 63.200 -0.072 0.000 1.094 187 S HN 0.736 nan 8.310 nan 0.000 0.474 188 H N 4.217 123.327 119.070 0.067 0.000 2.549 188 H HA 0.334 4.890 4.556 0.000 0.000 0.279 188 H C 0.526 175.874 175.328 0.034 0.000 1.018 188 H CA 0.213 56.280 56.048 0.032 0.000 1.175 188 H CB 0.223 30.005 29.762 0.034 0.000 1.485 188 H HN 0.385 nan 8.280 nan 0.000 0.543 189 L N 1.128 122.413 121.223 0.103 0.000 2.741 189 L HA 0.130 4.470 4.340 0.000 0.000 0.237 189 L C 0.117 177.053 176.870 0.109 0.000 1.178 189 L CA -0.299 54.619 54.840 0.131 0.000 0.973 189 L CB 0.261 42.390 42.059 0.116 0.000 1.255 189 L HN 0.017 nan 8.230 nan 0.000 0.498 190 L N 1.804 123.047 121.223 0.033 0.000 2.367 190 L HA 0.243 4.583 4.340 0.000 0.000 0.275 190 L C 0.001 176.890 176.870 0.031 0.000 1.129 190 L CA 0.707 55.526 54.840 -0.035 0.000 0.839 190 L CB 0.393 42.325 42.059 -0.211 0.000 1.133 190 L HN 0.064 nan 8.230 nan 0.000 0.453 191 K N 3.127 123.543 120.400 0.027 0.000 2.523 191 K HA 0.721 5.041 4.320 0.000 0.000 0.257 191 K C -1.398 175.191 176.600 -0.020 0.000 0.932 191 K CA -0.401 55.832 56.287 -0.091 0.000 0.812 191 K CB 1.629 34.016 32.500 -0.189 0.000 1.326 191 K HN 0.799 nan 8.250 nan 0.000 0.433 192 S N 1.729 117.388 115.700 -0.069 0.000 2.840 192 S HA 0.593 5.063 4.470 0.000 0.000 0.307 192 S C -0.896 173.655 174.600 -0.081 0.000 1.180 192 S CA -0.973 57.242 58.200 0.026 0.000 0.846 192 S CB 1.166 64.453 63.200 0.145 0.000 1.233 192 S HN 0.714 nan 8.310 nan 0.000 0.548 200 P HA 0.294 nan 4.420 nan 0.000 0.274 200 P C -1.210 175.841 177.300 -0.415 0.000 1.237 200 P CA -0.166 62.734 63.100 -0.334 0.000 0.793 200 P CB 0.676 32.058 31.700 -0.529 0.000 0.977 201 D N -0.623 119.468 120.400 -0.516 0.000 2.646 201 D HA 0.517 5.157 4.640 0.000 0.000 0.245 201 D C -1.500 174.566 176.300 -0.389 0.000 1.099 201 D CA -0.563 53.254 54.000 -0.305 0.000 0.849 201 D CB 0.671 41.530 40.800 0.098 0.000 1.448 201 D HN 0.293 nan 8.370 nan 0.000 0.489 202 W N 1.236 122.616 121.300 0.133 0.000 2.632 202 W HA 0.743 5.403 4.660 0.000 0.000 0.328 202 W C 0.275 176.747 176.519 -0.078 0.000 1.044 202 W CA -0.818 56.549 57.345 0.036 0.000 1.225 202 W CB 2.765 32.228 29.460 0.005 0.000 1.396 202 W HN 0.698 nan 8.180 nan 0.000 0.499 203 G N 0.526 109.296 108.800 -0.049 0.000 2.684 203 G HA2 0.638 4.599 3.960 0.000 0.000 0.290 203 G HA3 0.638 4.599 3.960 0.000 0.000 0.290 203 G C -1.528 173.207 174.900 -0.275 0.000 1.425 203 G CA -0.872 43.961 45.100 -0.444 0.000 0.822 203 G HN 0.267 nan 8.290 nan 0.000 0.482 204 S N -1.420 114.108 115.700 -0.287 0.000 2.578 204 S HA 0.779 5.249 4.470 0.000 0.000 0.301 204 S C -0.876 173.556 174.600 -0.281 0.000 1.091 204 S CA -0.683 57.410 58.200 -0.177 0.000 1.032 204 S CB 1.919 65.115 63.200 -0.006 0.000 1.064 204 S HN 1.049 nan 8.310 nan 0.000 0.508 205 V N 1.886 121.679 119.914 -0.201 0.000 2.760 205 V HA 0.569 4.689 4.120 0.000 0.000 0.309 205 V C -1.233 174.838 176.094 -0.038 0.000 1.077 205 V CA -0.568 61.641 62.300 -0.151 0.000 0.910 205 V CB 1.880 33.617 31.823 -0.144 0.000 1.008 205 V HN 0.967 nan 8.190 nan 0.000 0.424 206 E N 5.443 125.656 120.200 0.023 0.000 2.187 206 E HA 0.616 4.966 4.350 0.000 0.000 0.268 206 E C -1.496 175.196 176.600 0.153 0.000 0.896 206 E CA -0.678 55.797 56.400 0.125 0.000 0.766 206 E CB 1.762 31.565 29.700 0.171 0.000 1.142 206 E HN 0.708 nan 8.360 nan 0.000 0.408 207 I N 3.489 124.154 120.570 0.158 0.000 2.439 207 I HA 0.453 4.623 4.170 0.000 0.000 0.283 207 I C -0.594 175.661 176.117 0.230 0.000 1.023 207 I CA -0.590 60.808 61.300 0.163 0.000 1.100 207 I CB 1.817 39.887 38.000 0.116 0.000 1.238 207 I HN 0.486 nan 8.210 nan 0.000 0.445 208 A N 7.004 129.958 122.820 0.223 0.000 2.318 208 A HA 0.874 5.194 4.320 0.000 0.000 0.324 208 A C -1.186 176.550 177.584 0.254 0.000 1.170 208 A CA -0.363 51.796 52.037 0.203 0.000 0.810 208 A CB 0.762 19.862 19.000 0.166 0.000 1.198 208 A HN 0.727 nan 8.150 nan 0.000 0.484 209 Y N -0.416 119.926 120.300 0.070 0.000 2.638 209 Y HA 0.683 5.233 4.550 0.000 0.000 0.335 209 Y C -0.805 175.176 175.900 0.135 0.000 1.155 209 Y CA -1.038 57.102 58.100 0.067 0.000 1.046 209 Y CB 1.133 39.594 38.460 0.002 0.000 1.303 209 Y HN 0.761 nan 8.280 nan 0.000 0.460 210 H N 0.902 120.014 119.070 0.070 0.000 2.646 210 H HA 0.716 5.272 4.556 0.000 0.000 0.328 210 H C -0.625 174.810 175.328 0.178 0.000 0.998 210 H CA -0.385 55.670 56.048 0.013 0.000 1.225 210 H CB 1.163 30.951 29.762 0.043 0.000 1.457 210 H HN 1.265 nan 8.280 nan 0.000 0.505 211 G N 2.047 110.916 108.800 0.115 0.000 2.335 211 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 211 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 211 G C -1.389 173.610 174.900 0.165 0.000 1.261 211 G CA -0.334 44.788 45.100 0.038 0.000 0.871 211 G HN 0.745 nan 8.290 nan 0.000 0.491 212 A N 0.190 123.068 122.820 0.096 0.000 2.511 212 A HA 0.544 4.864 4.320 0.000 0.000 0.242 212 A C 0.865 178.555 177.584 0.176 0.000 1.069 212 A CA 0.721 52.815 52.037 0.095 0.000 0.763 212 A CB 0.177 19.195 19.000 0.030 0.000 1.001 212 A HN 0.880 nan 8.150 nan 0.000 0.498 216 R N 1.838 122.334 120.500 -0.006 0.000 2.092 216 R HA -0.113 4.227 4.340 0.000 0.000 0.231 216 R C 1.492 177.789 176.300 -0.006 0.000 1.119 216 R CA 1.129 57.227 56.100 -0.003 0.000 0.970 216 R CB -0.327 29.974 30.300 0.000 0.000 0.864 216 R HN 0.742 nan 8.270 nan 0.000 0.440 217 E N 0.837 121.031 120.200 -0.010 0.000 2.047 217 E HA -0.112 4.238 4.350 0.000 0.000 0.191 217 E C 1.902 178.495 176.600 -0.013 0.000 0.987 217 E CA 1.077 57.471 56.400 -0.011 0.000 0.799 217 E CB -0.005 29.685 29.700 -0.017 0.000 0.752 217 E HN 0.264 nan 8.360 nan 0.000 0.449 218 A N 1.155 123.958 122.820 -0.028 0.000 1.902 218 A HA -0.176 4.144 4.320 0.000 0.000 0.217 218 A C 2.157 179.740 177.584 -0.002 0.000 1.181 218 A CA 1.412 53.425 52.037 -0.041 0.000 0.623 218 A CB -0.731 18.221 19.000 -0.080 0.000 0.818 218 A HN 0.400 nan 8.150 nan 0.000 0.443 219 L N -0.798 120.423 121.223 -0.003 0.000 2.017 219 L HA -0.110 4.230 4.340 0.000 0.000 0.208 219 L C 2.255 179.195 176.870 0.116 0.000 1.073 219 L CA 2.087 56.956 54.840 0.048 0.000 0.745 219 L CB -0.656 41.406 42.059 0.004 0.000 0.894 219 L HN 0.357 nan 8.230 nan 0.000 0.432 220 L N -0.280 120.980 121.223 0.061 0.000 2.017 220 L HA -0.188 4.152 4.340 0.000 0.000 0.208 220 L C 2.694 179.609 176.870 0.074 0.000 1.073 220 L CA 1.725 56.602 54.840 0.061 0.000 0.745 220 L CB -0.659 41.419 42.059 0.030 0.000 0.894 220 L HN 0.243 nan 8.230 nan 0.000 0.432 221 R N -1.786 118.744 120.500 0.051 0.000 2.091 221 R HA -0.256 4.084 4.340 0.000 0.000 0.238 221 R C 2.290 178.625 176.300 0.058 0.000 1.136 221 R CA 2.017 58.133 56.100 0.027 0.000 0.959 221 R CB -0.902 29.388 30.300 -0.017 0.000 0.856 221 R HN 0.491 nan 8.270 nan 0.000 0.437 222 Y N 1.590 121.878 120.300 -0.021 0.000 2.128 222 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 222 Y C 1.933 177.957 175.900 0.207 0.000 1.154 222 Y CA 1.531 59.635 58.100 0.006 0.000 1.149 222 Y CB -0.375 38.082 38.460 -0.005 0.000 0.976 222 Y HN -0.053 nan 8.280 nan 0.000 0.505 223 L N -1.027 120.274 121.223 0.129 0.000 2.046 223 L HA -0.211 4.129 4.340 0.000 0.000 0.208 223 L C 2.371 179.343 176.870 0.170 0.000 1.077 223 L CA 1.151 56.059 54.840 0.114 0.000 0.747 223 L CB -0.754 41.360 42.059 0.093 0.000 0.896 223 L HN 0.120 nan 8.230 nan 0.000 0.432 224 V N -0.162 119.827 119.914 0.125 0.000 2.594 224 V HA -0.253 3.867 4.120 0.000 0.000 0.253 224 V C 2.619 178.814 176.094 0.168 0.000 1.069 224 V CA 1.874 64.264 62.300 0.150 0.000 1.082 224 V CB -0.530 31.368 31.823 0.126 0.000 0.680 224 V HN 0.644 nan 8.190 nan 0.000 0.469 225 S N -0.588 115.162 115.700 0.083 0.000 2.515 225 S HA -0.083 4.387 4.470 0.000 0.000 0.231 225 S C 1.630 176.286 174.600 0.092 0.000 0.987 225 S CA 0.825 59.040 58.200 0.026 0.000 0.936 225 S CB -0.699 62.401 63.200 -0.167 0.000 0.766 225 S HN 0.500 nan 8.310 nan 0.000 0.528 226 F N 1.915 121.906 119.950 0.067 0.000 2.604 226 F HA 0.271 4.798 4.527 0.000 0.000 0.298 226 F C 2.475 178.322 175.800 0.079 0.000 1.131 226 F CA 0.332 58.362 58.000 0.051 0.000 1.457 226 F CB -0.331 38.657 39.000 -0.020 0.000 1.095 226 F HN 0.189 nan 8.300 nan 0.000 0.574 227 R N 0.866 121.510 120.500 0.240 0.000 2.117 227 R HA -0.176 4.164 4.340 0.000 0.000 0.243 227 R C 0.941 177.295 176.300 0.090 0.000 1.143 227 R CA 1.820 58.006 56.100 0.144 0.000 0.968 227 R CB -0.128 30.265 30.300 0.154 0.000 0.863 227 R HN 0.321 nan 8.270 nan 0.000 0.444 228 E N -1.367 118.913 120.200 0.133 0.000 2.624 228 E HA 0.050 4.401 4.350 0.000 0.000 0.210 228 E C -0.589 176.090 176.600 0.131 0.000 0.997 228 E CA -0.190 56.267 56.400 0.095 0.000 0.999 228 E CB 0.535 30.289 29.700 0.090 0.000 1.040 228 E HN 0.395 nan 8.360 nan 0.000 0.469 229 H N 1.575 120.650 119.070 0.009 0.000 2.511 229 H HA 0.237 4.793 4.556 0.000 0.000 0.346 229 H C -0.339 174.976 175.328 -0.022 0.000 1.128 229 H CA -0.240 55.778 56.048 -0.050 0.000 1.342 229 H CB 0.888 30.538 29.762 -0.186 0.000 1.470 229 H HN -0.010 nan 8.280 nan 0.000 0.546 230 N N 4.184 122.693 118.700 -0.319 0.000 2.511 230 N HA 0.119 4.859 4.740 0.000 0.000 0.249 230 N C -0.782 174.586 175.510 -0.236 0.000 0.971 230 N CA -0.343 52.588 53.050 -0.197 0.000 0.938 230 N CB 1.959 40.348 38.487 -0.163 0.000 1.131 230 N HN 0.696 nan 8.380 nan 0.000 0.505 231 E N 0.597 120.757 120.200 -0.067 0.000 2.437 231 E HA 0.366 4.716 4.350 0.000 0.000 0.280 231 E C -1.191 175.496 176.600 0.144 0.000 1.044 231 E CA -0.710 55.672 56.400 -0.031 0.000 0.826 231 E CB 0.691 30.353 29.700 -0.064 0.000 1.358 231 E HN -0.084 nan 8.360 nan 0.000 0.459 232 F N 1.430 121.315 119.950 -0.108 0.000 2.440 232 F HA 0.146 4.674 4.527 0.000 0.000 0.323 232 F C 2.007 177.716 175.800 -0.151 0.000 1.192 232 F CA -0.329 57.553 58.000 -0.195 0.000 1.252 232 F CB 0.034 38.941 39.000 -0.155 0.000 1.214 232 F HN 0.563 nan 8.300 nan 0.000 0.578 233 H N 0.945 119.891 119.070 -0.207 0.000 2.319 233 H HA -0.122 4.435 4.556 0.000 0.000 0.299 233 H C 1.796 177.037 175.328 -0.145 0.000 1.092 233 H CA 2.030 57.784 56.048 -0.489 0.000 1.302 233 H CB -0.318 28.872 29.762 -0.954 0.000 1.373 233 H HN 0.561 nan 8.280 nan 0.000 0.497 234 E N 0.741 120.979 120.200 0.064 0.000 2.118 234 E HA -0.156 4.194 4.350 0.000 0.000 0.195 234 E C 2.356 179.001 176.600 0.073 0.000 0.992 234 E CA 1.145 57.591 56.400 0.076 0.000 0.804 234 E CB -0.114 29.653 29.700 0.112 0.000 0.741 234 E HN 0.569 nan 8.360 nan 0.000 0.458 235 Q N -0.430 119.435 119.800 0.108 0.000 2.083 235 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 235 Q C 2.294 178.366 176.000 0.119 0.000 0.969 235 Q CA 1.318 57.175 55.803 0.091 0.000 0.838 235 Q CB -0.210 28.562 28.738 0.056 0.000 0.900 235 Q HN 0.334 nan 8.270 nan 0.000 0.436 236 C N -0.084 119.295 119.300 0.133 0.000 2.429 236 C HA -0.092 4.368 4.460 0.000 0.000 0.277 236 C C 2.674 177.713 174.990 0.081 0.000 1.262 236 C CA 0.449 59.551 59.018 0.140 0.000 1.733 236 C CB -0.716 27.066 27.740 0.070 0.000 2.010 236 C HN 0.340 nan 8.230 nan 0.000 0.483 237 V N 0.729 120.688 119.914 0.075 0.000 2.358 237 V HA -0.204 3.916 4.120 0.000 0.000 0.246 237 V C 2.344 178.471 176.094 0.056 0.000 1.047 237 V CA 1.933 64.265 62.300 0.054 0.000 1.035 237 V CB -0.680 31.175 31.823 0.053 0.000 0.658 237 V HN 0.610 nan 8.190 nan 0.000 0.452 238 E N -0.226 119.979 120.200 0.008 0.000 2.150 238 E HA -0.232 4.118 4.350 0.000 0.000 0.193 238 E C 2.396 179.138 176.600 0.236 0.000 0.985 238 E CA 0.994 57.392 56.400 -0.003 0.000 0.814 238 E CB -0.160 29.523 29.700 -0.028 0.000 0.752 238 E HN 0.462 nan 8.360 nan 0.000 0.466 239 R N 1.027 121.681 120.500 0.256 0.000 2.075 239 R HA -0.118 4.222 4.340 0.000 0.000 0.232 239 R C 2.286 178.872 176.300 0.476 0.000 1.126 239 R CA 1.050 57.369 56.100 0.366 0.000 0.963 239 R CB -0.147 30.386 30.300 0.387 0.000 0.858 239 R HN 0.122 nan 8.270 nan 0.000 0.435 240 I N 0.150 120.984 120.570 0.440 0.000 2.163 240 I HA -0.303 3.867 4.170 0.000 0.000 0.243 240 I C 2.187 178.489 176.117 0.310 0.000 1.085 240 I CA 1.389 62.960 61.300 0.452 0.000 1.347 240 I CB -0.382 37.770 38.000 0.252 0.000 1.044 240 I HN 0.195 nan 8.210 nan 0.000 0.408 241 F N 1.935 121.965 119.950 0.133 0.000 2.069 241 F HA -0.315 4.212 4.527 0.000 0.000 0.298 241 F C 2.880 178.768 175.800 0.147 0.000 1.113 241 F CA 2.379 60.438 58.000 0.098 0.000 1.214 241 F CB -0.385 38.639 39.000 0.041 0.000 0.978 241 F HN 0.139 nan 8.300 nan 0.000 0.474 242 T N -2.841 112.014 114.554 0.501 0.000 2.904 242 T HA -0.136 4.214 4.350 0.000 0.000 0.267 242 T C 1.606 176.425 174.700 0.199 0.000 1.059 242 T CA 1.307 63.634 62.100 0.377 0.000 1.137 242 T CB -0.565 68.531 68.868 0.380 0.000 0.879 242 T HN 0.196 nan 8.240 nan 0.000 0.467 243 D N 1.370 121.911 120.400 0.236 0.000 2.097 243 D HA 0.138 4.778 4.640 0.000 0.000 0.197 243 D C 1.277 177.619 176.300 0.071 0.000 0.984 243 D CA 0.414 54.538 54.000 0.207 0.000 0.826 243 D CB -0.361 40.610 40.800 0.284 0.000 0.973 243 D HN 0.458 nan 8.370 nan 0.000 0.460 247 Y N 0.355 120.592 120.300 -0.106 0.000 2.365 247 Y HA 0.091 4.641 4.550 0.000 0.000 0.293 247 Y C 2.034 177.853 175.900 -0.136 0.000 1.119 247 Y CA 1.374 59.400 58.100 -0.123 0.000 1.203 247 Y CB 0.350 38.712 38.460 -0.163 0.000 1.026 247 Y HN 0.210 nan 8.280 nan 0.000 0.549 248 C N -1.239 118.050 119.300 -0.019 0.000 3.019 248 C HA 0.090 4.550 4.460 0.000 0.000 0.295 248 C C 0.452 175.380 174.990 -0.102 0.000 1.256 248 C CA -0.470 58.491 59.018 -0.095 0.000 1.706 248 C CB -0.460 27.162 27.740 -0.196 0.000 2.153 248 C HN 0.393 nan 8.230 nan 0.000 0.618 249 Q N 1.059 120.800 119.800 -0.098 0.000 2.413 249 Q HA -0.169 4.171 4.340 0.000 0.000 0.364 249 Q C -2.156 173.793 176.000 -0.085 0.000 1.359 249 Q CA 0.755 56.506 55.803 -0.087 0.000 1.097 249 Q CB -1.412 27.288 28.738 -0.064 0.000 1.286 249 Q HN 0.544 nan 8.270 nan 0.000 0.358 250 P HA 0.006 nan 4.420 nan 0.000 0.274 250 P C 0.622 177.883 177.300 -0.064 0.000 1.237 250 P CA -0.052 63.013 63.100 -0.058 0.000 0.793 250 P CB 0.687 32.376 31.700 -0.019 0.000 0.977 251 Q N 0.024 119.761 119.800 -0.105 0.000 2.172 251 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 251 Q C 0.635 176.666 176.000 0.050 0.000 0.964 251 Q CA 1.085 56.851 55.803 -0.062 0.000 0.855 251 Q CB 0.004 28.635 28.738 -0.178 0.000 0.918 251 Q HN 0.659 nan 8.270 nan 0.000 0.444 252 S N -0.752 114.998 115.700 0.082 0.000 2.556 252 S HA 0.659 5.129 4.470 0.000 0.000 0.271 252 S C -1.434 173.221 174.600 0.092 0.000 1.135 252 S CA -1.045 57.204 58.200 0.081 0.000 0.858 252 S CB 2.162 65.501 63.200 0.232 0.000 1.114 252 S HN 0.099 nan 8.310 nan 0.000 0.468 253 L N 0.840 122.090 121.223 0.046 0.000 2.513 253 L HA 0.819 5.160 4.340 0.000 0.000 0.261 253 L C -1.379 175.568 176.870 0.128 0.000 0.945 253 L CA 0.220 55.069 54.840 0.014 0.000 0.848 253 L CB 2.152 44.010 42.059 -0.334 0.000 1.334 253 L HN 0.980 nan 8.230 nan 0.000 0.407 254 T N 3.612 118.234 114.554 0.114 0.000 2.921 254 T HA 0.739 5.089 4.350 0.000 0.000 0.297 254 T C -1.329 173.409 174.700 0.063 0.000 1.013 254 T CA -0.458 61.680 62.100 0.064 0.000 0.990 254 T CB 1.808 70.696 68.868 0.032 0.000 1.023 254 T HN 0.371 nan 8.240 nan 0.000 0.447 255 V N 4.173 124.105 119.914 0.031 0.000 2.483 255 V HA 0.549 4.669 4.120 0.000 0.000 0.297 255 V C -1.488 174.643 176.094 0.062 0.000 1.027 255 V CA -0.854 61.494 62.300 0.080 0.000 0.855 255 V CB 1.509 33.422 31.823 0.150 0.000 0.995 255 V HN 0.828 nan 8.190 nan 0.000 0.424 256 Y N 4.339 124.635 120.300 -0.005 0.000 2.331 256 Y HA 0.800 5.350 4.550 0.000 0.000 0.326 256 Y C -0.233 175.689 175.900 0.037 0.000 1.020 256 Y CA -1.392 56.752 58.100 0.074 0.000 1.136 256 Y CB 1.560 40.160 38.460 0.234 0.000 1.157 256 Y HN 0.762 nan 8.280 nan 0.000 0.444 257 A N 6.627 129.453 122.820 0.010 0.000 2.340 257 A HA 0.905 5.225 4.320 0.000 0.000 0.331 257 A C -0.902 176.474 177.584 -0.348 0.000 1.140 257 A CA -0.989 50.897 52.037 -0.251 0.000 0.801 257 A CB 1.138 20.011 19.000 -0.211 0.000 1.234 257 A HN 0.761 nan 8.150 nan 0.000 0.469 258 R N 1.390 121.614 120.500 -0.460 0.000 2.435 258 R HA 0.397 4.737 4.340 0.000 0.000 0.308 258 R C -1.797 174.315 176.300 -0.312 0.000 0.975 258 R CA -0.207 55.703 56.100 -0.316 0.000 0.867 258 R CB 1.392 31.503 30.300 -0.314 0.000 1.171 258 R HN 0.757 nan 8.270 nan 0.000 0.470 259 Y N 0.642 120.818 120.300 -0.206 0.000 2.376 259 Y HA 0.169 4.719 4.550 0.000 0.000 0.325 259 Y C 1.387 177.232 175.900 -0.091 0.000 1.199 259 Y CA -0.305 57.657 58.100 -0.230 0.000 1.206 259 Y CB 1.558 39.686 38.460 -0.554 0.000 1.229 259 Y HN 0.494 nan 8.280 nan 0.000 0.480 260 T N 0.254 114.898 114.554 0.150 0.000 2.898 260 T HA 0.288 4.638 4.350 0.000 0.000 0.301 260 T C 0.079 174.863 174.700 0.140 0.000 1.049 260 T CA -1.096 61.080 62.100 0.126 0.000 1.095 260 T CB 0.519 69.474 68.868 0.145 0.000 0.976 260 T HN 0.742 nan 8.240 nan 0.000 0.539 261 R N 1.481 122.037 120.500 0.093 0.000 2.738 261 R HA 0.404 4.744 4.340 0.000 0.000 0.268 261 R C -0.382 175.972 176.300 0.090 0.000 1.062 261 R CA -0.750 55.411 56.100 0.102 0.000 1.158 261 R CB 0.444 30.796 30.300 0.087 0.000 1.046 261 R HN 0.516 nan 8.270 nan 0.000 0.493 262 R N 0.848 121.394 120.500 0.076 0.000 2.532 262 R HA 0.252 4.592 4.340 0.000 0.000 0.297 262 R C -0.031 176.298 176.300 0.048 0.000 0.984 262 R CA -0.183 55.949 56.100 0.054 0.000 0.884 262 R CB 1.815 32.130 30.300 0.026 0.000 1.182 262 R HN 1.082 nan 8.270 nan 0.000 0.442 263 G N 0.882 109.708 108.800 0.043 0.000 2.225 263 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 263 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 263 G C 0.801 175.732 174.900 0.052 0.000 1.024 263 G CA 0.960 46.086 45.100 0.044 0.000 0.784 263 G HN 1.248 nan 8.290 nan 0.000 0.507 264 G N -2.581 106.258 108.800 0.064 0.000 2.176 264 G HA2 0.095 4.055 3.960 0.000 0.000 0.253 264 G HA3 0.095 4.055 3.960 0.000 0.000 0.253 264 G C 0.215 175.221 174.900 0.177 0.000 0.979 264 G CA 0.903 46.063 45.100 0.100 0.000 0.641 264 G HN 2.156 nan 8.290 nan 0.000 0.530 265 L N -1.387 119.917 121.223 0.135 0.000 2.409 265 L HA 0.980 5.320 4.340 0.000 0.000 0.262 265 L C -0.663 176.290 176.870 0.139 0.000 0.992 265 L CA -1.444 53.478 54.840 0.137 0.000 0.817 265 L CB 1.808 43.864 42.059 -0.005 0.000 1.350 265 L HN 0.181 nan 8.230 nan 0.000 0.411 266 D N 0.584 121.067 120.400 0.138 0.000 2.423 266 D HA 0.773 5.413 4.640 0.000 0.000 0.235 266 D C -0.717 175.469 176.300 -0.191 0.000 1.011 266 D CA -0.421 53.601 54.000 0.037 0.000 0.963 266 D CB 1.799 42.695 40.800 0.159 0.000 1.349 266 D HN 0.629 nan 8.370 nan 0.000 0.508 267 I N 0.130 120.522 120.570 -0.297 0.000 2.545 267 I HA 0.378 4.548 4.170 0.000 0.000 0.292 267 I C -0.662 175.364 176.117 -0.151 0.000 1.040 267 I CA -0.970 59.980 61.300 -0.582 0.000 1.068 267 I CB 1.832 39.316 38.000 -0.861 0.000 1.251 267 I HN 0.254 nan 8.210 nan 0.000 0.424 268 N N 5.947 124.600 118.700 -0.079 0.000 2.727 268 N HA 0.303 5.043 4.740 0.000 0.000 0.252 268 N C -2.832 172.826 175.510 0.246 0.000 1.283 268 N CA -1.166 51.955 53.050 0.119 0.000 0.782 268 N CB 1.849 40.431 38.487 0.157 0.000 1.199 268 N HN 0.201 nan 8.380 nan 0.000 0.520 269 P HA 0.227 nan 4.420 nan 0.000 0.280 269 P C -0.942 176.567 177.300 0.347 0.000 1.244 269 P CA -0.084 63.143 63.100 0.212 0.000 0.784 269 P CB 0.396 32.172 31.700 0.126 0.000 0.913 270 F N 4.157 124.157 119.950 0.083 0.000 2.493 270 F HA 0.571 5.098 4.527 0.000 0.000 0.329 270 F C -0.499 175.253 175.800 -0.079 0.000 1.126 270 F CA -0.628 57.375 58.000 0.005 0.000 0.937 270 F CB 1.360 40.224 39.000 -0.227 0.000 1.146 270 F HN 0.071 nan 8.300 nan 0.000 0.442 271 R N 4.090 124.234 120.500 -0.593 0.000 2.574 271 R HA 0.545 4.885 4.340 0.000 0.000 0.288 271 R C -1.406 174.557 176.300 -0.562 0.000 1.004 271 R CA -0.851 54.886 56.100 -0.605 0.000 0.895 271 R CB 1.641 31.455 30.300 -0.810 0.000 1.191 271 R HN 0.677 nan 8.270 nan 0.000 0.444 272 S N -0.165 115.313 115.700 -0.370 0.000 2.541 272 S HA 0.229 4.699 4.470 0.000 0.000 0.271 272 S C 0.757 175.408 174.600 0.086 0.000 1.133 272 S CA -0.324 57.842 58.200 -0.057 0.000 0.876 272 S CB 1.423 64.559 63.200 -0.106 0.000 1.105 272 S HN 0.585 nan 8.310 nan 0.000 0.470 273 S N 2.136 117.951 115.700 0.191 0.000 2.489 273 S HA 0.057 4.528 4.470 0.000 0.000 0.228 273 S C 0.764 175.210 174.600 -0.257 0.000 0.995 273 S CA 0.634 58.828 58.200 -0.010 0.000 0.934 273 S CB -0.379 62.773 63.200 -0.081 0.000 0.771 273 S HN 0.827 nan 8.310 nan 0.000 0.522 274 H N -0.092 119.081 119.070 0.173 0.000 3.734 274 H HA 0.371 4.927 4.556 0.000 0.000 0.253 274 H C -0.106 175.312 175.328 0.151 0.000 1.072 274 H CA -0.195 55.938 56.048 0.142 0.000 1.147 274 H CB 0.084 29.924 29.762 0.129 0.000 1.495 274 H HN 0.481 nan 8.280 nan 0.000 0.588 275 Q N 0.914 120.898 119.800 0.306 0.000 2.235 275 Q HA 0.313 4.653 4.340 0.000 0.000 0.256 275 Q C 0.715 176.922 176.000 0.346 0.000 0.951 275 Q CA -0.175 55.816 55.803 0.314 0.000 0.890 275 Q CB 2.171 31.157 28.738 0.414 0.000 1.279 275 Q HN 0.145 nan 8.270 nan 0.000 0.444 276 S N -0.280 115.546 115.700 0.212 0.000 2.503 276 S HA 0.458 4.928 4.470 0.000 0.000 0.215 276 S C 0.381 175.009 174.600 0.047 0.000 1.003 276 S CA 0.141 58.439 58.200 0.163 0.000 0.910 276 S CB 0.554 63.804 63.200 0.084 0.000 0.790 276 S HN 0.622 nan 8.310 nan 0.000 0.514 277 A N 1.475 124.159 122.820 -0.227 0.000 2.604 277 A HA 0.749 5.070 4.320 0.000 0.000 0.295 277 A C -3.258 173.595 177.584 -1.218 0.000 1.067 277 A CA -1.613 49.998 52.037 -0.710 0.000 0.683 277 A CB 0.575 19.367 19.000 -0.346 0.000 1.281 277 A HN 0.157 nan 8.150 nan 0.000 0.407 278 P HA 0.230 nan 4.420 nan 0.000 0.274 278 P C -0.347 176.632 177.300 -0.534 0.000 1.237 278 P CA -0.120 62.254 63.100 -1.210 0.000 0.793 278 P CB 0.436 31.259 31.700 -1.463 0.000 0.977 279 N N -0.111 118.472 118.700 -0.194 0.000 2.295 279 N HA 0.039 4.779 4.740 0.000 0.000 0.221 279 N C 0.075 175.685 175.510 0.166 0.000 1.129 279 N CA -0.258 52.801 53.050 0.015 0.000 0.836 279 N CB -0.552 37.989 38.487 0.090 0.000 1.040 279 N HN 0.479 nan 8.380 nan 0.000 0.494 280 H N -2.684 116.360 119.070 -0.043 0.000 3.064 280 H HA 0.470 5.026 4.556 0.000 0.000 0.352 280 H C -1.764 173.603 175.328 0.064 0.000 1.260 280 H CA -0.938 55.125 56.048 0.025 0.000 1.160 280 H CB 0.838 30.641 29.762 0.068 0.000 1.879 280 H HN 0.030 nan 8.280 nan 0.000 0.544 281 N N 1.491 120.256 118.700 0.107 0.000 2.751 281 N HA 0.148 4.888 4.740 0.000 0.000 0.234 281 N C -1.496 174.101 175.510 0.145 0.000 1.403 281 N CA 0.040 53.153 53.050 0.105 0.000 0.747 281 N CB 1.126 39.646 38.487 0.055 0.000 1.326 281 N HN 0.670 nan 8.380 nan 0.000 0.532 282 Q N 0.428 120.335 119.800 0.177 0.000 2.399 282 Q HA 0.517 4.857 4.340 0.000 0.000 0.276 282 Q C -0.161 175.927 176.000 0.146 0.000 1.098 282 Q CA -1.035 54.864 55.803 0.161 0.000 0.827 282 Q CB 2.521 31.344 28.738 0.141 0.000 1.386 282 Q HN 0.564 nan 8.270 nan 0.000 0.443 286 R N 0.727 121.171 120.500 -0.093 0.000 2.299 286 R HA 0.195 4.535 4.340 0.000 0.000 0.197 286 R C 0.751 177.001 176.300 -0.084 0.000 0.971 286 R CA 0.314 56.352 56.100 -0.102 0.000 1.030 286 R CB 0.085 30.319 30.300 -0.109 0.000 0.932 286 R HN 0.632 nan 8.270 nan 0.000 0.477 287 Q N 0.000 119.762 119.800 -0.063 0.000 2.315 287 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 287 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 287 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 287 Q HN 0.000 nan 8.270 nan 0.000 0.481