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_C 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 0.000 175.531 175.510 0.034 0.000 1.280 29 N CA 0.000 53.066 53.050 0.027 0.000 0.885 29 N CB 0.000 38.502 38.487 0.026 0.000 1.341 30 Q N 0.564 120.378 119.800 0.023 0.000 2.204 30 Q HA 0.257 4.597 4.340 -0.000 0.000 0.254 30 Q C -0.738 175.287 176.000 0.040 0.000 0.981 30 Q CA -0.694 55.126 55.803 0.029 0.000 0.897 30 Q CB 1.447 30.189 28.738 0.007 0.000 1.273 30 Q HN 0.329 nan 8.270 nan 0.000 0.464 31 Y N 1.587 121.825 120.300 -0.102 0.000 2.944 31 Y HA -0.124 4.426 4.550 0.000 0.000 0.340 31 Y C -0.457 175.406 175.900 -0.061 0.000 1.275 31 Y CA 0.832 58.840 58.100 -0.153 0.000 1.590 31 Y CB 0.388 38.701 38.460 -0.245 0.000 1.218 31 Y HN 0.414 nan 8.280 nan 0.000 0.576 32 D N 8.356 128.445 120.400 -0.519 0.000 2.337 32 D HA 0.260 4.900 4.640 -0.000 0.000 0.238 32 D C -2.362 173.816 176.300 -0.203 0.000 1.331 32 D CA -2.012 51.771 54.000 -0.362 0.000 0.967 32 D CB 1.536 42.263 40.800 -0.122 0.000 1.382 32 D HN 0.261 nan 8.370 nan 0.000 0.549 33 P HA -0.093 nan 4.420 nan 0.000 0.225 33 P C 1.238 178.466 177.300 -0.121 0.000 1.148 33 P CA 0.770 63.806 63.100 -0.107 0.000 0.779 33 P CB 0.178 31.808 31.700 -0.117 0.000 0.780 34 S N -1.304 114.340 115.700 -0.095 0.000 2.555 34 S HA -0.023 4.447 4.470 -0.000 0.000 0.230 34 S C 1.703 176.273 174.600 -0.050 0.000 0.978 34 S CA 0.472 58.628 58.200 -0.074 0.000 0.934 34 S CB -1.401 61.765 63.200 -0.057 0.000 0.766 34 S HN 0.107 nan 8.310 nan 0.000 0.533 35 L N 0.405 121.622 121.223 -0.010 0.000 2.217 35 L HA 0.202 4.542 4.340 -0.000 0.000 0.211 35 L C 0.843 177.706 176.870 -0.010 0.000 1.107 35 L CA 0.343 55.201 54.840 0.030 0.000 0.783 35 L CB -0.467 41.664 42.059 0.120 0.000 0.919 35 L HN 0.302 nan 8.230 nan 0.000 0.442 36 L N 0.943 122.094 121.223 -0.120 0.000 2.455 36 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 36 L C 0.009 176.791 176.870 -0.145 0.000 1.174 36 L CA 0.422 55.129 54.840 -0.223 0.000 0.869 36 L CB 0.345 42.123 42.059 -0.468 0.000 1.130 36 L HN 0.214 nan 8.230 nan 0.000 0.474 37 Q N 5.487 125.226 119.800 -0.101 0.000 2.333 37 Q HA 0.407 4.746 4.340 -0.000 0.000 0.268 37 Q C -2.332 173.635 176.000 -0.056 0.000 1.007 37 Q CA -1.908 53.862 55.803 -0.055 0.000 0.810 37 Q CB 2.150 30.888 28.738 -0.001 0.000 1.264 37 Q HN 0.333 nan 8.270 nan 0.000 0.452 38 P HA 0.233 nan 4.420 nan 0.000 0.281 38 P C -0.906 176.407 177.300 0.022 0.000 1.249 38 P CA -0.428 62.652 63.100 -0.033 0.000 0.810 38 P CB 1.209 32.876 31.700 -0.055 0.000 1.008 39 V N 3.448 123.398 119.914 0.060 0.000 2.531 39 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 39 V C -2.275 173.847 176.094 0.048 0.000 1.034 39 V CA -2.111 60.232 62.300 0.071 0.000 0.865 39 V CB 2.102 34.022 31.823 0.162 0.000 0.995 39 V HN 0.554 nan 8.190 nan 0.000 0.424 40 P HA 0.271 nan 4.420 nan 0.000 0.276 40 P C 0.312 177.623 177.300 0.019 0.000 1.235 40 P CA -0.272 62.835 63.100 0.013 0.000 0.772 40 P CB 0.960 32.658 31.700 -0.003 0.000 0.871 41 R N 1.724 122.248 120.500 0.039 0.000 2.193 41 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 41 R C 2.160 178.481 176.300 0.034 0.000 1.110 41 R CA 1.717 57.849 56.100 0.053 0.000 0.988 41 R CB -0.594 29.754 30.300 0.080 0.000 0.871 41 R HN 0.603 nan 8.270 nan 0.000 0.458 42 S N 0.986 116.697 115.700 0.019 0.000 2.419 42 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 42 S C 1.980 176.576 174.600 -0.006 0.000 1.016 42 S CA 0.708 58.914 58.200 0.010 0.000 0.974 42 S CB -0.351 62.851 63.200 0.003 0.000 0.786 42 S HN 0.211 nan 8.310 nan 0.000 0.492 43 L N 2.042 123.251 121.223 -0.022 0.000 1.955 43 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 43 L C 3.042 179.884 176.870 -0.048 0.000 1.072 43 L CA 1.982 56.795 54.840 -0.045 0.000 0.755 43 L CB -0.703 41.310 42.059 -0.078 0.000 0.888 43 L HN 0.476 nan 8.230 nan 0.000 0.432 44 N N -0.069 118.602 118.700 -0.048 0.000 2.270 44 N HA -0.144 4.596 4.740 -0.000 0.000 0.181 44 N C 2.001 177.507 175.510 -0.007 0.000 1.016 44 N CA 0.773 53.801 53.050 -0.036 0.000 0.870 44 N CB 0.178 38.646 38.487 -0.031 0.000 0.979 44 N HN 0.278 nan 8.380 nan 0.000 0.431 45 R N 0.619 121.131 120.500 0.020 0.000 2.092 45 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 45 R C 2.053 178.353 176.300 -0.001 0.000 1.119 45 R CA 1.026 57.151 56.100 0.041 0.000 0.970 45 R CB -0.357 29.981 30.300 0.063 0.000 0.864 45 R HN 0.393 nan 8.270 nan 0.000 0.440 46 N N 0.435 119.126 118.700 -0.014 0.000 2.166 46 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 46 N C 0.806 176.264 175.510 -0.086 0.000 1.019 46 N CA 1.108 54.144 53.050 -0.022 0.000 0.856 46 N CB 0.090 38.571 38.487 -0.010 0.000 0.993 46 N HN 0.123 nan 8.380 nan 0.000 0.426 47 D N 0.734 121.069 120.400 -0.109 0.000 2.178 47 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 47 D C 1.599 177.655 176.300 -0.406 0.000 0.980 47 D CA 0.626 54.509 54.000 -0.196 0.000 0.842 47 D CB -0.081 40.657 40.800 -0.103 0.000 0.948 47 D HN 0.353 nan 8.370 nan 0.000 0.472 48 L N -0.009 121.069 121.223 -0.242 0.000 2.599 48 L HA 0.024 4.364 4.340 -0.000 0.000 0.230 48 L C -0.043 176.735 176.870 -0.153 0.000 1.141 48 L CA 0.158 54.891 54.840 -0.178 0.000 0.877 48 L CB -0.404 41.680 42.059 0.043 0.000 1.009 48 L HN 0.172 nan 8.230 nan 0.000 0.447 49 H N -1.601 117.499 119.070 0.049 0.000 2.903 49 H HA -0.107 4.448 4.556 -0.000 0.000 0.285 49 H C 0.057 175.395 175.328 0.016 0.000 1.231 49 H CA 0.340 56.404 56.048 0.027 0.000 1.135 49 H CB -2.136 27.640 29.762 0.022 0.000 1.328 49 H HN 0.274 nan 8.280 nan 0.000 0.388 50 L N 0.587 121.852 121.223 0.070 0.000 2.375 50 L HA 0.307 4.647 4.340 -0.000 0.000 0.271 50 L C 1.303 178.174 176.870 0.001 0.000 1.107 50 L CA -0.213 54.639 54.840 0.019 0.000 0.806 50 L CB 1.507 43.556 42.059 -0.018 0.000 1.146 50 L HN 0.195 nan 8.230 nan 0.000 0.447 51 S N 1.334 117.019 115.700 -0.025 0.000 2.600 51 S HA 0.259 4.729 4.470 -0.000 0.000 0.265 51 S C 1.153 175.725 174.600 -0.048 0.000 1.325 51 S CA 0.108 58.291 58.200 -0.029 0.000 1.002 51 S CB 1.487 64.665 63.200 -0.036 0.000 0.921 51 S HN 0.697 nan 8.310 nan 0.000 0.554 52 A N 2.433 125.234 122.820 -0.033 0.000 2.125 52 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 52 A C 1.486 179.038 177.584 -0.053 0.000 1.156 52 A CA 1.502 53.518 52.037 -0.034 0.000 0.671 52 A CB -0.961 18.028 19.000 -0.018 0.000 0.794 52 A HN 0.777 nan 8.150 nan 0.000 0.459 53 T N 1.445 115.963 114.554 -0.060 0.000 2.776 53 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 53 T C -0.078 174.538 174.700 -0.139 0.000 0.921 53 T CA -0.324 61.730 62.100 -0.075 0.000 1.038 53 T CB -0.809 68.028 68.868 -0.050 0.000 0.910 53 T HN 0.255 nan 8.240 nan 0.000 0.536 54 L N 7.776 128.879 121.223 -0.200 0.000 2.439 54 L HA 0.323 4.663 4.340 -0.000 0.000 0.269 54 L C -0.721 175.883 176.870 -0.443 0.000 1.179 54 L CA -1.625 52.957 54.840 -0.429 0.000 0.828 54 L CB 0.668 42.418 42.059 -0.515 0.000 1.106 54 L HN 0.489 nan 8.230 nan 0.000 0.467 55 P HA 0.050 nan 4.420 nan 0.000 0.249 55 P C -0.693 176.441 177.300 -0.277 0.000 1.229 55 P CA 0.450 63.365 63.100 -0.309 0.000 0.788 55 P CB 0.004 31.631 31.700 -0.122 0.000 1.072 56 F N -0.960 118.858 119.950 -0.219 0.000 2.643 56 F HA 0.653 5.180 4.527 -0.000 0.000 0.314 56 F C -0.395 175.287 175.800 -0.196 0.000 1.096 56 F CA -1.666 56.105 58.000 -0.382 0.000 0.953 56 F CB 0.667 39.084 39.000 -0.972 0.000 1.345 56 F HN -0.220 nan 8.300 nan 0.000 0.468 57 Q N 0.815 120.713 119.800 0.164 0.000 2.495 57 Q HA 0.946 5.286 4.340 -0.000 0.000 0.283 57 Q C -0.472 175.616 176.000 0.147 0.000 1.097 57 Q CA -0.945 54.961 55.803 0.172 0.000 0.836 57 Q CB 2.717 31.538 28.738 0.140 0.000 1.426 57 Q HN 1.466 nan 8.270 nan 0.000 0.459 58 G N -0.649 108.260 108.800 0.181 0.000 2.373 58 G HA2 0.328 4.288 3.960 -0.000 0.000 0.250 58 G HA3 0.328 4.288 3.960 -0.000 0.000 0.250 58 G C -1.215 173.800 174.900 0.192 0.000 1.304 58 G CA -0.265 44.994 45.100 0.265 0.000 0.948 58 G HN 1.521 nan 8.290 nan 0.000 0.474 59 C N -1.474 117.952 119.300 0.210 0.000 3.292 59 C HA 0.771 5.231 4.460 -0.000 0.000 0.338 59 C C -1.936 173.164 174.990 0.184 0.000 1.323 59 C CA -1.160 57.953 59.018 0.158 0.000 1.232 59 C CB 1.539 29.340 27.740 0.103 0.000 1.517 59 C HN 0.827 nan 8.230 nan 0.000 0.470 60 D N 1.984 122.508 120.400 0.207 0.000 2.303 60 D HA 0.522 5.162 4.640 -0.000 0.000 0.236 60 D C -0.359 176.127 176.300 0.310 0.000 1.068 60 D CA -0.030 54.113 54.000 0.239 0.000 0.830 60 D CB 1.638 42.626 40.800 0.312 0.000 1.109 60 D HN 0.494 nan 8.370 nan 0.000 0.496 61 I N 2.234 122.934 120.570 0.217 0.000 2.321 61 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 61 I C -0.335 175.902 176.117 0.200 0.000 0.998 61 I CA -0.616 60.819 61.300 0.225 0.000 1.227 61 I CB 0.380 38.474 38.000 0.157 0.000 1.368 61 I HN 0.195 nan 8.210 nan 0.000 0.466 62 W N 4.663 125.995 121.300 0.055 0.000 2.627 62 W HA 0.504 5.164 4.660 -0.000 0.000 0.339 62 W C -0.002 176.467 176.519 -0.083 0.000 1.058 62 W CA -0.422 56.921 57.345 -0.003 0.000 1.223 62 W CB 1.607 31.060 29.460 -0.013 0.000 1.389 62 W HN 0.290 nan 8.180 nan 0.000 0.541 63 T N 3.912 118.492 114.554 0.044 0.000 2.792 63 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 63 T C -0.495 173.974 174.700 -0.385 0.000 0.990 63 T CA -0.714 61.234 62.100 -0.253 0.000 0.960 63 T CB 0.528 69.097 68.868 -0.498 0.000 0.939 63 T HN 0.128 nan 8.240 nan 0.000 0.439 64 L N 3.904 124.900 121.223 -0.379 0.000 2.321 64 L HA 0.362 4.701 4.340 -0.000 0.000 0.272 64 L C 0.174 176.867 176.870 -0.295 0.000 1.050 64 L CA -0.797 53.870 54.840 -0.289 0.000 0.893 64 L CB 0.199 42.127 42.059 -0.217 0.000 1.272 64 L HN 0.742 nan 8.230 nan 0.000 0.435 65 Y N 0.332 120.590 120.300 -0.071 0.000 2.561 65 Y HA -0.022 4.527 4.550 -0.000 0.000 0.291 65 Y C 1.406 177.260 175.900 -0.076 0.000 1.141 65 Y CA 0.562 58.609 58.100 -0.088 0.000 1.303 65 Y CB 0.228 38.638 38.460 -0.083 0.000 1.015 65 Y HN 0.554 nan 8.280 nan 0.000 0.547 66 E N 0.029 120.262 120.200 0.054 0.000 2.685 66 E HA 0.115 4.465 4.350 -0.000 0.000 0.208 66 E C -0.696 175.900 176.600 -0.007 0.000 0.996 66 E CA -0.316 56.099 56.400 0.026 0.000 1.054 66 E CB 0.301 30.023 29.700 0.037 0.000 1.075 66 E HN 0.055 nan 8.360 nan 0.000 0.460 67 L N 1.646 122.854 121.223 -0.026 0.000 2.477 67 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 67 L C -0.441 176.453 176.870 0.039 0.000 1.157 67 L CA 0.688 55.514 54.840 -0.023 0.000 0.889 67 L CB 0.898 42.930 42.059 -0.046 0.000 1.158 67 L HN -0.077 nan 8.230 nan 0.000 0.473 68 S N 4.523 120.283 115.700 0.100 0.000 2.533 68 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 68 S C -1.415 173.335 174.600 0.251 0.000 1.143 68 S CA -0.469 57.744 58.200 0.021 0.000 0.891 68 S CB 0.540 63.706 63.200 -0.057 0.000 1.105 68 S HN 0.732 nan 8.310 nan 0.000 0.468 69 W N 3.357 124.633 121.300 -0.040 0.000 2.940 69 W HA 0.784 5.444 4.660 -0.000 0.000 0.394 69 W C -2.408 174.163 176.519 0.088 0.000 1.155 69 W CA -1.219 56.181 57.345 0.091 0.000 1.165 69 W CB 0.349 29.880 29.460 0.120 0.000 1.492 69 W HN 0.567 nan 8.180 nan 0.000 0.593 70 L N 3.057 124.473 121.223 0.321 0.000 2.334 70 L HA 0.423 4.763 4.340 -0.000 0.000 0.276 70 L C 0.367 177.409 176.870 0.287 0.000 1.014 70 L CA -1.148 53.775 54.840 0.138 0.000 0.815 70 L CB 1.077 43.212 42.059 0.126 0.000 1.268 70 L HN 0.625 nan 8.230 nan 0.000 0.428 71 N N 1.120 119.912 118.700 0.154 0.000 2.328 71 N HA -0.039 4.701 4.740 -0.000 0.000 0.277 71 N C 0.458 176.080 175.510 0.186 0.000 1.286 71 N CA -0.302 52.898 53.050 0.249 0.000 0.949 71 N CB 0.335 38.948 38.487 0.210 0.000 1.136 71 N HN 0.547 nan 8.380 nan 0.000 0.550 72 Q N -1.345 118.554 119.800 0.164 0.000 2.436 72 Q HA 0.090 4.430 4.340 -0.000 0.000 0.209 72 Q C 0.112 176.152 176.000 0.066 0.000 0.965 72 Q CA 1.158 57.021 55.803 0.100 0.000 0.910 72 Q CB 0.084 28.876 28.738 0.090 0.000 0.980 72 Q HN 0.416 nan 8.270 nan 0.000 0.491 73 K N -1.168 119.273 120.400 0.069 0.000 2.446 73 K HA 0.278 4.598 4.320 -0.000 0.000 0.203 73 K C 0.636 177.259 176.600 0.038 0.000 1.027 73 K CA 0.485 56.800 56.287 0.046 0.000 1.166 73 K CB 0.353 32.877 32.500 0.042 0.000 0.869 73 K HN 0.261 nan 8.250 nan 0.000 0.504 74 G N 1.548 110.376 108.800 0.047 0.000 2.168 74 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 74 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 74 G C -0.063 174.851 174.900 0.024 0.000 0.977 74 G CA 0.276 45.397 45.100 0.036 0.000 0.659 74 G HN 0.319 nan 8.290 nan 0.000 0.533 75 L N 1.916 123.153 121.223 0.023 0.000 2.313 75 L HA 0.616 4.956 4.340 -0.000 0.000 0.282 75 L C -1.790 175.056 176.870 -0.040 0.000 1.092 75 L CA -2.187 52.653 54.840 0.000 0.000 0.831 75 L CB 0.609 42.675 42.059 0.010 0.000 1.159 75 L HN -0.119 nan 8.230 nan 0.000 0.442 76 P HA 0.050 nan 4.420 nan 0.000 0.266 76 P C -1.299 175.857 177.300 -0.239 0.000 1.195 76 P CA 0.093 63.105 63.100 -0.145 0.000 0.768 76 P CB 0.437 32.077 31.700 -0.100 0.000 0.838 77 Q N 1.160 120.644 119.800 -0.527 0.000 2.342 77 Q HA 0.604 4.944 4.340 -0.000 0.000 0.267 77 Q C -0.654 174.843 176.000 -0.839 0.000 1.038 77 Q CA -0.845 54.509 55.803 -0.749 0.000 0.832 77 Q CB 2.491 30.295 28.738 -1.556 0.000 1.323 77 Q HN 0.307 nan 8.270 nan 0.000 0.448 78 V N -2.163 117.450 119.914 -0.502 0.000 2.876 78 V HA 1.060 5.180 4.120 -0.000 0.000 0.312 78 V C -0.866 175.129 176.094 -0.165 0.000 1.085 78 V CA -0.828 61.276 62.300 -0.327 0.000 0.945 78 V CB 1.689 33.438 31.823 -0.123 0.000 1.017 78 V HN 0.922 nan 8.190 nan 0.000 0.428 79 A N 3.504 126.276 122.820 -0.079 0.000 2.599 79 A HA 0.906 5.226 4.320 -0.000 0.000 0.290 79 A C -1.367 176.257 177.584 0.067 0.000 1.101 79 A CA -0.751 51.344 52.037 0.095 0.000 0.674 79 A CB 1.592 20.628 19.000 0.059 0.000 1.277 79 A HN 0.969 nan 8.150 nan 0.000 0.419 80 I N 1.167 121.804 120.570 0.111 0.000 2.378 80 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 80 I C 0.784 176.925 176.117 0.040 0.000 0.992 80 I CA -0.487 60.809 61.300 -0.006 0.000 1.154 80 I CB 1.974 39.872 38.000 -0.170 0.000 1.315 80 I HN 0.769 nan 8.210 nan 0.000 0.448 81 G N 4.679 113.446 108.800 -0.056 0.000 2.367 81 G HA2 0.523 4.483 3.960 -0.000 0.000 0.314 81 G HA3 0.523 4.483 3.960 -0.000 0.000 0.314 81 G C -0.750 174.135 174.900 -0.025 0.000 1.130 81 G CA -0.335 44.746 45.100 -0.032 0.000 0.864 81 G HN 0.635 nan 8.290 nan 0.000 0.486 82 E N 0.838 121.058 120.200 0.033 0.000 2.185 82 E HA 0.417 4.767 4.350 -0.000 0.000 0.261 82 E C -1.051 175.594 176.600 0.075 0.000 0.879 82 E CA -0.532 55.902 56.400 0.056 0.000 0.756 82 E CB 2.567 32.313 29.700 0.077 0.000 1.152 82 E HN 0.205 nan 8.360 nan 0.000 0.416 83 V N 1.962 121.949 119.914 0.121 0.000 2.604 83 V HA 0.402 4.522 4.120 -0.000 0.000 0.305 83 V C -0.337 175.865 176.094 0.181 0.000 1.043 83 V CA -0.625 61.755 62.300 0.135 0.000 0.888 83 V CB 2.034 33.950 31.823 0.156 0.000 0.995 83 V HN 0.555 nan 8.190 nan 0.000 0.429 84 S N 4.997 120.774 115.700 0.127 0.000 2.552 84 S HA 0.706 5.176 4.470 -0.000 0.000 0.314 84 S C -0.866 173.805 174.600 0.119 0.000 1.099 84 S CA -0.530 57.752 58.200 0.138 0.000 1.070 84 S CB 0.556 63.799 63.200 0.072 0.000 0.998 84 S HN 0.537 nan 8.310 nan 0.000 0.474 85 I N 6.062 126.737 120.570 0.175 0.000 2.362 85 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 85 I C -2.356 173.834 176.117 0.123 0.000 0.994 85 I CA -2.635 58.742 61.300 0.127 0.000 1.158 85 I CB 1.891 39.989 38.000 0.163 0.000 1.315 85 I HN 0.393 nan 8.210 nan 0.000 0.451 86 P HA 0.004 nan 4.420 nan 0.000 0.265 86 P C 0.514 177.873 177.300 0.099 0.000 1.193 86 P CA 0.029 63.178 63.100 0.082 0.000 0.765 86 P CB 0.916 32.650 31.700 0.056 0.000 0.823 87 A N 3.055 125.943 122.820 0.114 0.000 2.125 87 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 87 A C 1.651 179.312 177.584 0.128 0.000 1.156 87 A CA 1.976 54.089 52.037 0.125 0.000 0.671 87 A CB -1.385 17.691 19.000 0.127 0.000 0.794 87 A HN 0.605 nan 8.150 nan 0.000 0.459 88 T N -1.203 113.410 114.554 0.099 0.000 3.148 88 T HA 0.136 4.486 4.350 -0.000 0.000 0.253 88 T C 0.982 175.714 174.700 0.053 0.000 1.134 88 T CA 0.448 62.592 62.100 0.073 0.000 1.051 88 T CB -0.781 68.119 68.868 0.054 0.000 0.959 88 T HN 0.585 nan 8.240 nan 0.000 0.525 89 S N 0.867 116.600 115.700 0.054 0.000 2.568 89 S HA 0.547 5.017 4.470 -0.000 0.000 0.282 89 S C 1.719 176.339 174.600 0.033 0.000 1.338 89 S CA -0.322 57.897 58.200 0.032 0.000 1.045 89 S CB 1.049 64.265 63.200 0.027 0.000 0.873 89 S HN 0.408 nan 8.310 nan 0.000 0.516 90 A N 2.828 125.656 122.820 0.013 0.000 1.933 90 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 90 A C 0.849 178.445 177.584 0.020 0.000 1.175 90 A CA 0.907 52.952 52.037 0.013 0.000 0.628 90 A CB -0.640 18.358 19.000 -0.004 0.000 0.814 90 A HN 0.858 nan 8.150 nan 0.000 0.444 91 N N -0.743 117.966 118.700 0.015 0.000 2.240 91 N HA 0.541 5.281 4.740 -0.000 0.000 0.302 91 N C -0.801 174.739 175.510 0.049 0.000 1.106 91 N CA -0.566 52.498 53.050 0.024 0.000 0.778 91 N CB 1.779 40.259 38.487 -0.011 0.000 1.431 91 N HN 0.249 nan 8.380 nan 0.000 0.479 92 L N -1.283 119.999 121.223 0.098 0.000 2.431 92 L HA 0.702 5.042 4.340 -0.000 0.000 0.260 92 L C -0.025 176.908 176.870 0.105 0.000 1.098 92 L CA -0.547 54.387 54.840 0.155 0.000 0.800 92 L CB 0.451 42.665 42.059 0.259 0.000 1.210 92 L HN 0.381 nan 8.230 nan 0.000 0.465 93 I N 0.718 121.350 120.570 0.103 0.000 2.336 93 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 93 I C 0.236 176.438 176.117 0.141 0.000 0.991 93 I CA -0.550 60.728 61.300 -0.037 0.000 1.227 93 I CB 1.383 39.143 38.000 -0.401 0.000 1.366 93 I HN 0.702 nan 8.210 nan 0.000 0.466 94 E N 4.350 124.614 120.200 0.106 0.000 2.344 94 E HA 0.019 4.369 4.350 -0.000 0.000 0.270 94 E C 0.743 177.439 176.600 0.158 0.000 1.021 94 E CA 0.273 56.749 56.400 0.127 0.000 0.887 94 E CB 1.400 31.178 29.700 0.129 0.000 0.997 94 E HN 0.664 nan 8.360 nan 0.000 0.429 95 S N 4.077 119.855 115.700 0.131 0.000 2.368 95 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 95 S C 1.433 176.128 174.600 0.157 0.000 1.030 95 S CA 1.448 59.790 58.200 0.238 0.000 0.999 95 S CB 0.129 63.372 63.200 0.073 0.000 0.844 95 S HN 0.488 nan 8.310 nan 0.000 0.459 96 K N 1.026 121.470 120.400 0.074 0.000 2.097 96 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 96 K C 2.533 179.202 176.600 0.115 0.000 1.049 96 K CA 1.556 57.890 56.287 0.078 0.000 0.933 96 K CB -0.280 32.249 32.500 0.048 0.000 0.717 96 K HN 0.539 nan 8.250 nan 0.000 0.442 97 S N 0.621 116.392 115.700 0.118 0.000 2.387 97 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 97 S C 1.899 176.618 174.600 0.199 0.000 1.026 97 S CA 0.450 58.720 58.200 0.116 0.000 0.972 97 S CB -0.575 62.657 63.200 0.053 0.000 0.814 97 S HN 0.353 nan 8.310 nan 0.000 0.477 98 F N 2.239 122.200 119.950 0.018 0.000 2.102 98 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 98 F C 2.699 178.566 175.800 0.111 0.000 1.105 98 F CA 1.509 59.520 58.000 0.017 0.000 1.239 98 F CB -0.141 38.770 39.000 -0.149 0.000 0.991 98 F HN 0.220 nan 8.300 nan 0.000 0.474 99 K N 0.768 121.340 120.400 0.287 0.000 2.032 99 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 99 K C 1.989 178.695 176.600 0.178 0.000 1.048 99 K CA 1.793 58.179 56.287 0.165 0.000 0.927 99 K CB -0.341 32.221 32.500 0.103 0.000 0.712 99 K HN 0.347 nan 8.250 nan 0.000 0.441 100 L N 0.011 121.343 121.223 0.182 0.000 2.046 100 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 100 L C 2.576 179.568 176.870 0.204 0.000 1.077 100 L CA 1.329 56.262 54.840 0.156 0.000 0.747 100 L CB -0.672 41.462 42.059 0.125 0.000 0.896 100 L HN 0.299 nan 8.230 nan 0.000 0.432 101 Y N 0.930 121.310 120.300 0.133 0.000 2.128 101 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 101 Y C 2.299 178.372 175.900 0.289 0.000 1.154 101 Y CA 1.524 59.719 58.100 0.159 0.000 1.149 101 Y CB -0.344 38.179 38.460 0.106 0.000 0.976 101 Y HN -0.013 nan 8.280 nan 0.000 0.505 102 L N 0.280 121.567 121.223 0.107 0.000 2.083 102 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 102 L C 2.173 179.086 176.870 0.072 0.000 1.083 102 L CA 1.359 56.167 54.840 -0.053 0.000 0.752 102 L CB -0.711 41.343 42.059 -0.008 0.000 0.899 102 L HN 0.264 nan 8.230 nan 0.000 0.433 103 N N -0.073 118.688 118.700 0.102 0.000 2.205 103 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 103 N C 2.054 177.649 175.510 0.143 0.000 1.015 103 N CA 1.646 54.763 53.050 0.111 0.000 0.862 103 N CB -0.296 38.246 38.487 0.091 0.000 0.986 103 N HN 0.384 nan 8.380 nan 0.000 0.429 104 S N -0.552 115.233 115.700 0.142 0.000 2.474 104 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 104 S C 1.676 176.392 174.600 0.193 0.000 0.997 104 S CA 0.419 58.694 58.200 0.125 0.000 0.949 104 S CB -0.457 62.778 63.200 0.058 0.000 0.766 104 S HN 0.283 nan 8.310 nan 0.000 0.517 105 Y N 2.387 122.744 120.300 0.095 0.000 2.457 105 Y HA 0.163 4.713 4.550 -0.000 0.000 0.292 105 Y C 2.237 178.290 175.900 0.256 0.000 1.125 105 Y CA 0.467 58.701 58.100 0.223 0.000 1.254 105 Y CB -0.509 37.988 38.460 0.063 0.000 1.012 105 Y HN 0.291 nan 8.280 nan 0.000 0.555 106 N N -0.289 118.591 118.700 0.301 0.000 2.223 106 N HA -0.132 4.607 4.740 -0.000 0.000 0.185 106 N C 0.988 176.601 175.510 0.173 0.000 1.016 106 N CA 1.108 54.286 53.050 0.212 0.000 0.863 106 N CB -0.142 38.421 38.487 0.128 0.000 0.983 106 N HN 0.339 nan 8.380 nan 0.000 0.429 107 Q N -0.150 119.740 119.800 0.150 0.000 2.175 107 Q HA 0.220 4.560 4.340 -0.000 0.000 0.225 107 Q C -0.470 175.581 176.000 0.085 0.000 0.837 107 Q CA 0.066 55.928 55.803 0.098 0.000 1.032 107 Q CB 0.582 29.356 28.738 0.061 0.000 1.137 107 Q HN 0.111 nan 8.270 nan 0.000 0.483 108 T N 1.199 115.838 114.554 0.142 0.000 2.794 108 T HA 0.427 4.776 4.350 -0.000 0.000 0.280 108 T C 0.199 174.906 174.700 0.012 0.000 0.987 108 T CA -0.508 61.590 62.100 -0.003 0.000 0.993 108 T CB 1.418 70.220 68.868 -0.109 0.000 0.939 108 T HN 0.019 nan 8.240 nan 0.000 0.449 109 R N 2.126 122.548 120.500 -0.130 0.000 2.340 109 R HA 0.464 4.804 4.340 -0.000 0.000 0.300 109 R C -0.932 175.203 176.300 -0.275 0.000 1.069 109 R CA -0.126 55.954 56.100 -0.033 0.000 0.984 109 R CB 0.530 30.810 30.300 -0.034 0.000 1.003 109 R HN 0.488 nan 8.270 nan 0.000 0.459 110 F N -0.137 119.888 119.950 0.125 0.000 2.551 110 F HA 0.312 4.838 4.527 -0.000 0.000 0.316 110 F C 1.061 176.921 175.800 0.100 0.000 1.089 110 F CA -0.687 57.331 58.000 0.029 0.000 0.915 110 F CB 1.859 40.788 39.000 -0.118 0.000 1.186 110 F HN 0.593 nan 8.300 nan 0.000 0.456 111 A N 1.774 124.714 122.820 0.200 0.000 1.940 111 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 111 A C 0.746 178.462 177.584 0.220 0.000 1.176 111 A CA 1.890 54.023 52.037 0.160 0.000 0.631 111 A CB -0.500 18.554 19.000 0.090 0.000 0.814 111 A HN 0.807 nan 8.150 nan 0.000 0.446 112 S N -5.672 110.188 115.700 0.265 0.000 2.611 112 S HA 0.360 4.830 4.470 -0.000 0.000 0.268 112 S C -0.158 174.658 174.600 0.360 0.000 1.156 112 S CA -0.310 58.089 58.200 0.331 0.000 0.817 112 S CB -0.313 63.017 63.200 0.217 0.000 1.122 112 S HN 0.235 nan 8.310 nan 0.000 0.466 113 W N 1.294 122.687 121.300 0.155 0.000 2.374 113 W HA 0.059 4.720 4.660 0.000 0.000 0.288 113 W C 1.613 178.085 176.519 -0.078 0.000 1.218 113 W CA 1.348 58.737 57.345 0.073 0.000 1.245 113 W CB -0.767 28.806 29.460 0.189 0.000 1.126 113 W HN 0.757 nan 8.180 nan 0.000 0.545 114 D N -0.293 120.230 120.400 0.205 0.000 2.123 114 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 114 D C 1.841 178.139 176.300 -0.003 0.000 0.992 114 D CA 1.684 55.732 54.000 0.081 0.000 0.833 114 D CB -0.548 40.300 40.800 0.080 0.000 0.954 114 D HN 0.356 nan 8.370 nan 0.000 0.455 115 E N 0.575 120.773 120.200 -0.003 0.000 2.058 115 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 115 E C 2.124 178.609 176.600 -0.192 0.000 0.997 115 E CA 0.881 57.260 56.400 -0.035 0.000 0.801 115 E CB 0.146 29.883 29.700 0.063 0.000 0.746 115 E HN -0.006 nan 8.360 nan 0.000 0.450 116 V N 1.045 120.687 119.914 -0.452 0.000 2.295 116 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 116 V C 2.579 178.403 176.094 -0.450 0.000 1.049 116 V CA 2.279 64.098 62.300 -0.802 0.000 1.024 116 V CB -0.634 30.248 31.823 -1.568 0.000 0.648 116 V HN 0.389 nan 8.190 nan 0.000 0.447 117 Q N -0.646 118.972 119.800 -0.303 0.000 2.170 117 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 117 Q C 2.248 178.204 176.000 -0.075 0.000 0.976 117 Q CA 2.025 57.735 55.803 -0.155 0.000 0.858 117 Q CB -0.092 28.609 28.738 -0.062 0.000 0.907 117 Q HN 0.686 nan 8.270 nan 0.000 0.433 118 T N 0.457 114.976 114.554 -0.060 0.000 2.737 118 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 118 T C 1.683 176.405 174.700 0.036 0.000 1.038 118 T CA 0.850 62.948 62.100 -0.005 0.000 1.144 118 T CB -0.041 68.823 68.868 -0.006 0.000 0.866 118 T HN 0.254 nan 8.240 nan 0.000 0.434 119 R N 0.791 121.295 120.500 0.006 0.000 2.096 119 R HA 0.075 4.415 4.340 -0.000 0.000 0.235 119 R C 2.482 178.926 176.300 0.241 0.000 1.127 119 R CA 0.865 57.027 56.100 0.104 0.000 0.968 119 R CB -0.910 29.387 30.300 -0.005 0.000 0.861 119 R HN 0.401 nan 8.270 nan 0.000 0.440 120 L N 0.211 121.519 121.223 0.142 0.000 2.017 120 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 120 L C 2.559 179.474 176.870 0.075 0.000 1.073 120 L CA 1.044 55.970 54.840 0.143 0.000 0.745 120 L CB -0.607 41.444 42.059 -0.012 0.000 0.894 120 L HN -0.066 nan 8.230 nan 0.000 0.432 121 V N -0.510 119.431 119.914 0.045 0.000 2.287 121 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 121 V C 2.560 178.672 176.094 0.030 0.000 1.053 121 V CA 2.164 64.477 62.300 0.022 0.000 1.027 121 V CB -0.889 30.949 31.823 0.025 0.000 0.646 121 V HN 0.567 nan 8.190 nan 0.000 0.447 122 H N 0.180 119.253 119.070 0.005 0.000 2.321 122 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 122 H C 2.046 177.360 175.328 -0.023 0.000 1.087 122 H CA 2.150 58.200 56.048 0.004 0.000 1.319 122 H CB -0.032 29.752 29.762 0.036 0.000 1.379 122 H HN 0.420 nan 8.280 nan 0.000 0.501 123 D N 0.574 121.027 120.400 0.087 0.000 2.123 123 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 123 D C 2.660 178.789 176.300 -0.284 0.000 0.976 123 D CA 0.593 54.559 54.000 -0.056 0.000 0.831 123 D CB -0.179 40.654 40.800 0.054 0.000 0.974 123 D HN 0.371 nan 8.370 nan 0.000 0.469 124 L N 0.574 121.637 121.223 -0.267 0.000 2.109 124 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 124 L C 2.428 179.130 176.870 -0.280 0.000 1.086 124 L CA 0.705 55.321 54.840 -0.373 0.000 0.760 124 L CB -0.280 41.563 42.059 -0.361 0.000 0.910 124 L HN -0.086 nan 8.230 nan 0.000 0.437 125 S N 0.197 115.771 115.700 -0.210 0.000 2.368 125 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 125 S C 2.234 176.713 174.600 -0.202 0.000 1.029 125 S CA 1.180 59.275 58.200 -0.175 0.000 0.988 125 S CB -0.261 62.853 63.200 -0.142 0.000 0.838 125 S HN 0.485 nan 8.310 nan 0.000 0.462 126 A N 0.117 122.773 122.820 -0.272 0.000 1.933 126 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 126 A C 2.409 179.872 177.584 -0.201 0.000 1.175 126 A CA 1.554 53.441 52.037 -0.251 0.000 0.628 126 A CB -1.244 17.564 19.000 -0.319 0.000 0.814 126 A HN 0.625 nan 8.150 nan 0.000 0.444 127 C N -0.967 118.189 119.300 -0.240 0.000 2.466 127 C HA 0.240 4.700 4.460 -0.000 0.000 0.278 127 C C 3.120 178.005 174.990 -0.175 0.000 1.288 127 C CA 1.115 59.996 59.018 -0.228 0.000 1.722 127 C CB -1.146 26.397 27.740 -0.329 0.000 2.017 127 C HN 0.652 nan 8.230 nan 0.000 0.488 128 A N -0.947 121.766 122.820 -0.178 0.000 2.014 128 A HA 0.348 4.668 4.320 -0.000 0.000 0.218 128 A C 2.008 179.548 177.584 -0.073 0.000 1.163 128 A CA 1.811 53.781 52.037 -0.112 0.000 0.652 128 A CB -0.938 17.998 19.000 -0.107 0.000 0.808 128 A HN 1.626 nan 8.150 nan 0.000 0.449 129 G N -1.561 107.186 108.800 -0.089 0.000 2.157 129 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.239 129 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.239 129 G C -0.077 174.792 174.900 -0.051 0.000 0.982 129 G CA 0.561 45.621 45.100 -0.066 0.000 0.650 129 G HN 0.876 nan 8.290 nan 0.000 0.527 130 E N -0.600 119.568 120.200 -0.054 0.000 2.407 130 E HA 0.507 4.857 4.350 -0.000 0.000 0.279 130 E C -0.326 176.248 176.600 -0.044 0.000 1.012 130 E CA -0.446 55.933 56.400 -0.036 0.000 0.800 130 E CB 0.800 30.494 29.700 -0.011 0.000 1.276 130 E HN 0.059 nan 8.360 nan 0.000 0.452 131 T N 1.621 116.155 114.554 -0.032 0.000 2.902 131 T HA 0.256 4.606 4.350 -0.000 0.000 0.301 131 T C 0.171 174.857 174.700 -0.023 0.000 1.012 131 T CA -0.065 62.015 62.100 -0.032 0.000 1.151 131 T CB 0.200 69.059 68.868 -0.016 0.000 0.946 131 T HN 0.348 nan 8.240 nan 0.000 0.542 132 V N 1.447 121.341 119.914 -0.033 0.000 2.975 132 V HA 0.795 4.915 4.120 -0.000 0.000 0.318 132 V C 0.056 176.148 176.094 -0.004 0.000 1.077 132 V CA -0.894 61.395 62.300 -0.018 0.000 1.000 132 V CB 1.871 33.667 31.823 -0.045 0.000 1.066 132 V HN 0.780 nan 8.190 nan 0.000 0.452 133 T N 2.153 116.715 114.554 0.013 0.000 2.794 133 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 133 T C -0.499 174.216 174.700 0.025 0.000 0.987 133 T CA -0.333 61.778 62.100 0.018 0.000 0.993 133 T CB 1.291 70.171 68.868 0.021 0.000 0.939 133 T HN 0.753 nan 8.240 nan 0.000 0.449 134 V N 4.198 124.124 119.914 0.019 0.000 2.577 134 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 134 V C -0.760 175.349 176.094 0.024 0.000 1.042 134 V CA -1.078 61.234 62.300 0.020 0.000 0.872 134 V CB 1.979 33.803 31.823 0.001 0.000 0.998 134 V HN 0.777 nan 8.190 nan 0.000 0.423 135 N N 2.942 121.664 118.700 0.037 0.000 2.392 135 N HA 0.559 5.299 4.740 -0.000 0.000 0.283 135 N C -0.863 174.687 175.510 0.068 0.000 1.003 135 N CA -0.351 52.732 53.050 0.055 0.000 0.892 135 N CB 2.404 40.928 38.487 0.061 0.000 1.193 135 N HN 0.385 nan 8.380 nan 0.000 0.487 136 V N 2.875 122.847 119.914 0.098 0.000 2.328 136 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 136 V C 0.127 176.409 176.094 0.312 0.000 1.021 136 V CA -0.596 61.790 62.300 0.143 0.000 0.838 136 V CB 0.687 32.543 31.823 0.055 0.000 0.999 136 V HN 0.421 nan 8.190 nan 0.000 0.447 137 K N 2.852 123.448 120.400 0.326 0.000 2.206 137 K HA 0.550 4.870 4.320 -0.000 0.000 0.264 137 K C 0.115 177.025 176.600 0.516 0.000 0.967 137 K CA -0.380 56.129 56.287 0.371 0.000 0.844 137 K CB 1.746 34.427 32.500 0.302 0.000 1.099 137 K HN 0.627 nan 8.250 nan 0.000 0.441 138 S N 2.340 118.308 115.700 0.448 0.000 2.573 138 S HA 0.029 4.499 4.470 -0.000 0.000 0.277 138 S C 1.615 176.439 174.600 0.374 0.000 1.346 138 S CA -0.379 58.061 58.200 0.399 0.000 1.034 138 S CB 0.358 63.616 63.200 0.097 0.000 0.879 138 S HN 0.498 nan 8.310 nan 0.000 0.528 139 L N 1.807 123.222 121.223 0.319 0.000 2.191 139 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 139 L C 2.142 179.195 176.870 0.305 0.000 1.103 139 L CA 1.039 56.062 54.840 0.304 0.000 0.769 139 L CB -0.786 41.373 42.059 0.167 0.000 0.908 139 L HN 0.702 nan 8.230 nan 0.000 0.438 140 N N -0.070 118.739 118.700 0.182 0.000 2.512 140 N HA -0.192 4.548 4.740 -0.000 0.000 0.183 140 N C 1.228 176.785 175.510 0.078 0.000 1.073 140 N CA 0.787 53.905 53.050 0.113 0.000 0.911 140 N CB -0.439 38.081 38.487 0.054 0.000 0.964 140 N HN 0.406 nan 8.380 nan 0.000 0.447 141 E N -0.841 119.395 120.200 0.062 0.000 2.409 141 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 141 E C 0.315 176.733 176.600 -0.304 0.000 1.024 141 E CA 0.716 57.027 56.400 -0.148 0.000 0.861 141 E CB -0.237 29.313 29.700 -0.251 0.000 0.788 141 E HN 0.605 nan 8.360 nan 0.000 0.521 142 Y N 0.050 120.382 120.300 0.053 0.000 2.444 142 Y HA 0.109 4.659 4.550 -0.000 0.000 0.249 142 Y C 0.822 176.747 175.900 0.042 0.000 1.134 142 Y CA -0.137 57.996 58.100 0.055 0.000 1.261 142 Y CB 0.640 39.144 38.460 0.072 0.000 1.143 142 Y HN -0.221 nan 8.280 nan 0.000 0.523 143 T N 1.626 116.265 114.554 0.141 0.000 2.867 143 T HA 0.264 4.613 4.350 -0.000 0.000 0.297 143 T C 1.071 175.807 174.700 0.061 0.000 0.989 143 T CA 0.797 62.952 62.100 0.093 0.000 1.159 143 T CB 0.457 69.362 68.868 0.063 0.000 0.928 143 T HN 0.465 nan 8.240 nan 0.000 0.538 144 A N 2.664 125.519 122.820 0.058 0.000 2.861 144 A HA -0.198 4.122 4.320 -0.000 0.000 0.261 144 A C 0.498 178.109 177.584 0.044 0.000 1.351 144 A CA 1.260 53.322 52.037 0.041 0.000 0.904 144 A CB -2.123 16.892 19.000 0.025 0.000 1.076 144 A HN 0.870 nan 8.150 nan 0.000 0.729 145 E N 1.136 121.376 120.200 0.067 0.000 2.257 145 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 145 E C -1.848 174.796 176.600 0.074 0.000 1.049 145 E CA -1.420 55.022 56.400 0.070 0.000 0.876 145 E CB 0.698 30.460 29.700 0.104 0.000 1.035 145 E HN 0.475 nan 8.360 nan 0.000 0.419 146 P HA 0.123 nan 4.420 nan 0.000 0.278 146 P C -0.241 177.091 177.300 0.054 0.000 1.238 146 P CA -0.398 62.729 63.100 0.045 0.000 0.794 146 P CB 0.739 32.458 31.700 0.031 0.000 0.955 147 I N 2.245 122.838 120.570 0.039 0.000 2.634 147 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 147 I C 0.986 177.120 176.117 0.028 0.000 1.124 147 I CA -0.236 61.085 61.300 0.034 0.000 1.417 147 I CB 0.780 38.786 38.000 0.010 0.000 1.396 147 I HN 0.198 nan 8.210 nan 0.000 0.571 148 V N 2.741 122.675 119.914 0.034 0.000 2.919 148 V HA 0.721 4.841 4.120 -0.000 0.000 0.316 148 V C -0.102 175.999 176.094 0.012 0.000 1.077 148 V CA -0.532 61.784 62.300 0.028 0.000 0.977 148 V CB 1.783 33.638 31.823 0.053 0.000 1.039 148 V HN 0.830 nan 8.190 nan 0.000 0.441 152 G N 1.307 110.204 108.800 0.161 0.000 2.642 152 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 152 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 152 G C -0.790 174.218 174.900 0.179 0.000 1.338 152 G CA 0.064 45.258 45.100 0.157 0.000 0.883 152 G HN 0.674 nan 8.290 nan 0.000 0.570 153 E N -0.754 119.482 120.200 0.059 0.000 2.229 153 E HA 0.432 4.782 4.350 -0.000 0.000 0.283 153 E C 0.205 176.612 176.600 -0.322 0.000 1.030 153 E CA -0.476 55.893 56.400 -0.051 0.000 0.836 153 E CB 1.493 31.177 29.700 -0.026 0.000 1.068 153 E HN 0.753 nan 8.360 nan 0.000 0.401 154 C N 4.738 123.748 119.300 -0.483 0.000 2.632 154 C HA 0.171 4.630 4.460 -0.000 0.000 0.415 154 C C 1.608 176.432 174.990 -0.277 0.000 1.332 154 C CA -0.481 58.127 59.018 -0.682 0.000 1.874 154 C CB -1.285 26.253 27.740 -0.335 0.000 2.596 154 C HN 0.920 nan 8.230 nan 0.000 0.590 155 I N 1.557 121.990 120.570 -0.228 0.000 3.928 155 I HA 0.262 4.432 4.170 -0.000 0.000 0.335 155 I C 0.820 176.907 176.117 -0.049 0.000 1.325 155 I CA 0.432 61.672 61.300 -0.099 0.000 1.107 155 I CB -0.312 37.649 38.000 -0.065 0.000 1.014 155 I HN 0.453 nan 8.210 nan 0.000 0.400 156 D N 1.637 122.012 120.400 -0.042 0.000 2.277 156 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 156 D C 0.417 176.728 176.300 0.019 0.000 0.962 156 D CA 0.924 54.930 54.000 0.009 0.000 0.865 156 D CB -0.043 40.788 40.800 0.052 0.000 0.939 156 D HN 0.431 nan 8.370 nan 0.000 0.510 157 D N 1.947 122.353 120.400 0.009 0.000 2.994 157 D HA 0.076 4.716 4.640 -0.000 0.000 0.240 157 D C 0.031 176.337 176.300 0.009 0.000 1.195 157 D CA 0.160 54.168 54.000 0.014 0.000 0.957 157 D CB 0.020 40.829 40.800 0.014 0.000 1.105 157 D HN 0.264 nan 8.370 nan 0.000 0.477 158 Q N 0.343 120.150 119.800 0.012 0.000 2.312 158 Q HA 0.180 4.520 4.340 -0.000 0.000 0.263 158 Q C -0.416 175.591 176.000 0.011 0.000 0.995 158 Q CA -0.751 55.057 55.803 0.008 0.000 0.853 158 Q CB 2.016 30.758 28.738 0.006 0.000 1.300 158 Q HN -0.063 nan 8.270 nan 0.000 0.448 159 D N 3.408 123.813 120.400 0.008 0.000 2.713 159 D HA 0.187 4.827 4.640 -0.000 0.000 0.229 159 D C -0.766 175.537 176.300 0.005 0.000 1.136 159 D CA -0.136 53.869 54.000 0.008 0.000 1.010 159 D CB -0.458 40.345 40.800 0.006 0.000 1.084 159 D HN 0.469 nan 8.370 nan 0.000 0.495 160 I N -2.148 118.426 120.570 0.007 0.000 2.846 160 I HA 0.593 4.763 4.170 -0.000 0.000 0.307 160 I C -0.332 175.786 176.117 0.002 0.000 1.053 160 I CA -1.153 60.148 61.300 0.000 0.000 1.050 160 I CB 2.270 40.268 38.000 -0.005 0.000 1.239 160 I HN -0.158 nan 8.210 nan 0.000 0.439 161 E N 4.628 124.823 120.200 -0.009 0.000 2.175 161 E HA 0.441 4.791 4.350 -0.000 0.000 0.278 161 E C -1.296 175.278 176.600 -0.044 0.000 0.969 161 E CA -0.837 55.555 56.400 -0.013 0.000 0.796 161 E CB 1.416 31.108 29.700 -0.014 0.000 1.104 161 E HN 0.523 nan 8.360 nan 0.000 0.395 162 I N 4.171 124.705 120.570 -0.059 0.000 2.330 162 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 162 I C 0.622 176.604 176.117 -0.224 0.000 1.001 162 I CA -0.231 60.964 61.300 -0.176 0.000 1.193 162 I CB 0.754 38.616 38.000 -0.231 0.000 1.345 162 I HN 0.684 nan 8.210 nan 0.000 0.461 163 A N 6.089 128.776 122.820 -0.223 0.000 2.220 163 A HA 0.186 4.506 4.320 -0.000 0.000 0.211 163 A C 0.624 178.095 177.584 -0.188 0.000 1.176 163 A CA 0.293 52.240 52.037 -0.150 0.000 0.834 163 A CB 0.004 18.951 19.000 -0.088 0.000 0.868 163 A HN 0.841 nan 8.150 nan 0.000 0.488 164 N N -2.603 115.878 118.700 -0.364 0.000 3.127 164 N HA 0.195 4.935 4.740 -0.000 0.000 0.239 164 N C -1.397 173.795 175.510 -0.530 0.000 1.407 164 N CA -0.416 52.446 53.050 -0.314 0.000 0.891 164 N CB 0.227 38.659 38.487 -0.092 0.000 1.447 164 N HN -0.054 nan 8.380 nan 0.000 0.507 165 Y N -0.495 119.816 120.300 0.018 0.000 2.660 165 Y HA 0.315 4.865 4.550 -0.000 0.000 0.254 165 Y C 0.697 176.619 175.900 0.037 0.000 1.176 165 Y CA -0.511 57.606 58.100 0.029 0.000 1.195 165 Y CB 0.361 38.845 38.460 0.040 0.000 1.190 165 Y HN 0.529 nan 8.280 nan 0.000 0.535 166 E N 1.201 121.452 120.200 0.086 0.000 2.360 166 E HA 0.007 4.357 4.350 -0.000 0.000 0.269 166 E C -0.526 176.092 176.600 0.030 0.000 1.022 166 E CA -0.602 55.847 56.400 0.082 0.000 0.887 166 E CB 0.518 30.241 29.700 0.038 0.000 0.990 166 E HN 0.182 nan 8.360 nan 0.000 0.426 167 F N 4.230 124.116 119.950 -0.106 0.000 2.608 167 F HA 0.052 4.579 4.527 -0.000 0.000 0.380 167 F C -0.192 175.466 175.800 -0.237 0.000 1.083 167 F CA 0.431 58.244 58.000 -0.311 0.000 1.266 167 F CB 0.589 39.183 39.000 -0.678 0.000 1.076 167 F HN 0.358 nan 8.300 nan 0.000 0.574 168 D N 5.321 125.024 120.400 -1.162 0.000 2.328 168 D HA 0.092 4.731 4.640 -0.000 0.000 0.243 168 D C 0.369 176.184 176.300 -0.808 0.000 1.324 168 D CA -0.380 53.148 54.000 -0.787 0.000 0.966 168 D CB 0.452 41.025 40.800 -0.378 0.000 1.324 168 D HN 0.615 nan 8.370 nan 0.000 0.549 169 D N 1.751 121.639 120.400 -0.854 0.000 2.263 169 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 169 D C 1.397 177.416 176.300 -0.468 0.000 0.971 169 D CA 0.508 54.314 54.000 -0.323 0.000 0.867 169 D CB -0.068 40.778 40.800 0.077 0.000 0.929 169 D HN 0.297 nan 8.370 nan 0.000 0.492 170 A N 0.483 123.063 122.820 -0.400 0.000 2.239 170 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 170 A C 2.350 179.661 177.584 -0.454 0.000 1.171 170 A CA 0.013 51.763 52.037 -0.479 0.000 0.768 170 A CB -0.819 18.063 19.000 -0.196 0.000 0.790 170 A HN 0.245 nan 8.150 nan 0.000 0.478 171 L N -0.922 120.087 121.223 -0.357 0.000 2.261 171 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 171 L C 1.917 178.598 176.870 -0.316 0.000 1.114 171 L CA 0.814 55.507 54.840 -0.245 0.000 0.777 171 L CB -0.281 41.709 42.059 -0.115 0.000 0.910 171 L HN 0.417 nan 8.230 nan 0.000 0.440 172 L N -0.995 119.889 121.223 -0.564 0.000 2.558 172 L HA 0.008 4.348 4.340 -0.000 0.000 0.225 172 L C 0.970 177.540 176.870 -0.501 0.000 1.128 172 L CA -0.290 54.209 54.840 -0.569 0.000 0.868 172 L CB -0.111 41.520 42.059 -0.714 0.000 1.006 172 L HN 0.194 nan 8.230 nan 0.000 0.454 173 Q N 0.862 120.327 119.800 -0.558 0.000 2.247 173 Q HA 0.172 4.512 4.340 -0.000 0.000 0.288 173 Q C 1.193 177.136 176.000 -0.097 0.000 1.079 173 Q CA 1.142 56.825 55.803 -0.200 0.000 0.932 173 Q CB 0.431 29.085 28.738 -0.140 0.000 1.133 173 Q HN 0.342 nan 8.270 nan 0.000 0.377 174 G N 2.811 111.599 108.800 -0.021 0.000 2.155 174 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.257 174 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.257 174 G C 0.709 175.576 174.900 -0.055 0.000 0.983 174 G CA 0.552 45.633 45.100 -0.032 0.000 0.676 174 G HN 1.015 nan 8.290 nan 0.000 0.528 175 A N -0.675 122.093 122.820 -0.086 0.000 2.168 175 A HA 0.586 4.906 4.320 -0.000 0.000 0.215 175 A C 1.681 179.216 177.584 -0.082 0.000 1.152 175 A CA 1.960 53.938 52.037 -0.098 0.000 0.716 175 A CB -0.001 18.910 19.000 -0.148 0.000 0.794 175 A HN 2.010 nan 8.150 nan 0.000 0.465 176 A N -0.236 122.543 122.820 -0.068 0.000 2.786 176 A HA 0.581 4.901 4.320 -0.000 0.000 0.346 176 A C 0.174 177.743 177.584 -0.025 0.000 1.265 176 A CA -0.384 51.619 52.037 -0.057 0.000 0.858 176 A CB 0.096 19.044 19.000 -0.087 0.000 1.118 176 A HN 0.391 nan 8.150 nan 0.000 0.482 177 Q N 0.922 120.714 119.800 -0.013 0.000 2.139 177 Q HA 0.202 4.542 4.340 -0.000 0.000 0.219 177 Q C 0.985 176.990 176.000 0.008 0.000 0.805 177 Q CA -0.010 55.791 55.803 -0.004 0.000 1.024 177 Q CB 1.419 30.152 28.738 -0.009 0.000 1.163 177 Q HN 0.794 nan 8.270 nan 0.000 0.485 178 G N 1.170 109.983 108.800 0.021 0.000 2.543 178 G HA2 0.172 4.132 3.960 -0.000 0.000 0.290 178 G HA3 0.172 4.132 3.960 -0.000 0.000 0.290 178 G C 0.041 174.964 174.900 0.038 0.000 1.310 178 G CA -0.469 44.650 45.100 0.031 0.000 1.025 178 G HN 0.153 nan 8.290 nan 0.000 0.502 179 E N 0.063 120.286 120.200 0.039 0.000 2.409 179 E HA 0.021 4.371 4.350 -0.000 0.000 0.257 179 E C -0.088 176.546 176.600 0.057 0.000 1.150 179 E CA -0.314 56.110 56.400 0.040 0.000 0.942 179 E CB 0.772 30.492 29.700 0.032 0.000 0.979 179 E HN 0.526 nan 8.360 nan 0.000 0.447 180 E N 0.739 120.974 120.200 0.059 0.000 2.417 180 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 180 E C -0.324 176.332 176.600 0.093 0.000 1.000 180 E CA -0.325 56.127 56.400 0.086 0.000 0.919 180 E CB 0.584 30.344 29.700 0.100 0.000 0.955 180 E HN 0.422 nan 8.360 nan 0.000 0.455 181 V N 0.698 120.673 119.914 0.103 0.000 3.130 181 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 181 V C -0.676 175.415 176.094 -0.005 0.000 1.158 181 V CA -0.924 61.394 62.300 0.029 0.000 1.029 181 V CB 2.252 34.062 31.823 -0.021 0.000 1.057 181 V HN 0.499 nan 8.190 nan 0.000 0.436 182 S N 1.917 117.555 115.700 -0.103 0.000 2.552 182 S HA 0.766 5.236 4.470 -0.000 0.000 0.314 182 S C -0.675 173.776 174.600 -0.248 0.000 1.099 182 S CA -0.558 57.527 58.200 -0.192 0.000 1.070 182 S CB 0.951 64.069 63.200 -0.138 0.000 0.998 182 S HN 1.102 nan 8.310 nan 0.000 0.474 183 E N 0.805 120.755 120.200 -0.417 0.000 2.437 183 E HA 0.703 5.053 4.350 -0.000 0.000 0.280 183 E C -1.823 174.686 176.600 -0.152 0.000 1.044 183 E CA -1.049 55.206 56.400 -0.241 0.000 0.826 183 E CB 1.156 30.750 29.700 -0.177 0.000 1.358 183 E HN 0.285 nan 8.360 nan 0.000 0.459 184 V N 1.512 121.422 119.914 -0.006 0.000 2.588 184 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 184 V C -0.504 175.663 176.094 0.122 0.000 1.042 184 V CA -0.635 61.721 62.300 0.092 0.000 0.877 184 V CB 1.255 33.140 31.823 0.104 0.000 0.996 184 V HN 0.556 nan 8.190 nan 0.000 0.425 185 L N 5.053 126.371 121.223 0.158 0.000 2.354 185 L HA 0.777 5.117 4.340 -0.000 0.000 0.264 185 L C -0.617 176.325 176.870 0.120 0.000 1.008 185 L CA -0.647 54.253 54.840 0.100 0.000 0.819 185 L CB 2.331 44.454 42.059 0.106 0.000 1.339 185 L HN 0.862 nan 8.230 nan 0.000 0.420 186 H N -0.027 119.034 119.070 -0.015 0.000 3.008 186 H HA 0.675 5.231 4.556 -0.000 0.000 0.354 186 H C -1.813 173.417 175.328 -0.162 0.000 1.252 186 H CA -0.777 55.216 56.048 -0.092 0.000 1.117 186 H CB 2.117 31.803 29.762 -0.125 0.000 1.857 186 H HN 0.470 nan 8.280 nan 0.000 0.547 187 S N -0.281 115.347 115.700 -0.120 0.000 2.546 187 S HA 0.272 4.742 4.470 -0.000 0.000 0.274 187 S C -0.542 173.893 174.600 -0.275 0.000 1.121 187 S CA -0.631 57.456 58.200 -0.187 0.000 0.887 187 S CB 1.129 64.285 63.200 -0.074 0.000 1.094 187 S HN 0.735 nan 8.310 nan 0.000 0.474 188 H N 4.396 123.506 119.070 0.067 0.000 2.549 188 H HA 0.327 4.883 4.556 -0.000 0.000 0.279 188 H C 0.545 175.893 175.328 0.033 0.000 1.018 188 H CA 0.216 56.283 56.048 0.032 0.000 1.175 188 H CB 0.230 30.013 29.762 0.035 0.000 1.485 188 H HN 0.392 nan 8.280 nan 0.000 0.543 189 L N 1.083 122.366 121.223 0.101 0.000 2.741 189 L HA 0.129 4.469 4.340 -0.000 0.000 0.237 189 L C 0.150 177.082 176.870 0.103 0.000 1.178 189 L CA -0.299 54.618 54.840 0.128 0.000 0.973 189 L CB 0.269 42.396 42.059 0.115 0.000 1.255 189 L HN 0.020 nan 8.230 nan 0.000 0.498 190 L N 1.849 123.086 121.223 0.023 0.000 2.410 190 L HA 0.222 4.561 4.340 -0.000 0.000 0.273 190 L C 0.034 176.915 176.870 0.018 0.000 1.152 190 L CA 0.750 55.563 54.840 -0.046 0.000 0.855 190 L CB 0.348 42.275 42.059 -0.221 0.000 1.129 190 L HN 0.074 nan 8.230 nan 0.000 0.463 191 K N 3.069 123.476 120.400 0.011 0.000 2.523 191 K HA 0.727 5.047 4.320 -0.000 0.000 0.257 191 K C -1.422 175.155 176.600 -0.039 0.000 0.932 191 K CA -0.423 55.797 56.287 -0.111 0.000 0.812 191 K CB 1.655 34.018 32.500 -0.229 0.000 1.326 191 K HN 0.781 nan 8.250 nan 0.000 0.433 192 S N 1.690 117.337 115.700 -0.089 0.000 2.851 192 S HA 0.611 5.081 4.470 -0.000 0.000 0.313 192 S C -0.846 173.694 174.600 -0.099 0.000 1.163 192 S CA -1.048 57.152 58.200 0.000 0.000 0.850 192 S CB 1.279 64.552 63.200 0.121 0.000 1.245 192 S HN 0.681 nan 8.310 nan 0.000 0.558 200 P HA 0.329 nan 4.420 nan 0.000 0.274 200 P C -0.699 176.355 177.300 -0.410 0.000 1.231 200 P CA -0.121 62.773 63.100 -0.343 0.000 0.790 200 P CB 1.116 32.497 31.700 -0.531 0.000 0.951 201 D N 1.152 121.256 120.400 -0.493 0.000 2.350 201 D HA 0.374 5.014 4.640 -0.000 0.000 0.245 201 D C -0.781 175.250 176.300 -0.449 0.000 1.036 201 D CA 0.139 53.972 54.000 -0.277 0.000 0.848 201 D CB 1.041 41.884 40.800 0.072 0.000 1.307 201 D HN 0.319 nan 8.370 nan 0.000 0.469 202 W N 0.739 122.117 121.300 0.129 0.000 2.739 202 W HA 0.648 5.308 4.660 0.000 0.000 0.331 202 W C 0.354 176.824 176.519 -0.082 0.000 1.049 202 W CA -0.803 56.562 57.345 0.033 0.000 1.234 202 W CB 2.307 31.769 29.460 0.003 0.000 1.404 202 W HN 0.393 nan 8.180 nan 0.000 0.477 203 G N 0.585 109.342 108.800 -0.072 0.000 2.690 203 G HA2 0.654 4.614 3.960 -0.000 0.000 0.291 203 G HA3 0.654 4.614 3.960 -0.000 0.000 0.291 203 G C -1.468 173.260 174.900 -0.287 0.000 1.403 203 G CA -0.878 43.933 45.100 -0.481 0.000 0.864 203 G HN 0.264 nan 8.290 nan 0.000 0.480 204 S N -1.392 114.132 115.700 -0.293 0.000 2.578 204 S HA 0.779 5.249 4.470 -0.000 0.000 0.301 204 S C -0.818 173.609 174.600 -0.288 0.000 1.091 204 S CA -0.690 57.400 58.200 -0.184 0.000 1.032 204 S CB 1.919 65.112 63.200 -0.011 0.000 1.064 204 S HN 1.021 nan 8.310 nan 0.000 0.508 205 V N 1.757 121.547 119.914 -0.207 0.000 2.760 205 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 205 V C -1.300 174.771 176.094 -0.038 0.000 1.077 205 V CA -0.570 61.637 62.300 -0.155 0.000 0.910 205 V CB 1.926 33.658 31.823 -0.152 0.000 1.008 205 V HN 0.968 nan 8.190 nan 0.000 0.424 206 E N 5.376 125.593 120.200 0.028 0.000 2.187 206 E HA 0.617 4.967 4.350 -0.000 0.000 0.268 206 E C -1.532 175.161 176.600 0.156 0.000 0.896 206 E CA -0.679 55.800 56.400 0.131 0.000 0.766 206 E CB 1.812 31.622 29.700 0.185 0.000 1.142 206 E HN 0.708 nan 8.360 nan 0.000 0.408 207 I N 3.436 124.101 120.570 0.158 0.000 2.439 207 I HA 0.466 4.636 4.170 -0.000 0.000 0.285 207 I C -0.640 175.615 176.117 0.229 0.000 1.021 207 I CA -0.627 60.769 61.300 0.160 0.000 1.091 207 I CB 1.814 39.881 38.000 0.111 0.000 1.242 207 I HN 0.492 nan 8.210 nan 0.000 0.439 208 A N 7.098 130.052 122.820 0.224 0.000 2.318 208 A HA 0.862 5.182 4.320 -0.000 0.000 0.317 208 A C -1.210 176.528 177.584 0.258 0.000 1.159 208 A CA -0.373 51.788 52.037 0.207 0.000 0.799 208 A CB 0.772 19.872 19.000 0.166 0.000 1.194 208 A HN 0.725 nan 8.150 nan 0.000 0.479 209 Y N -0.334 120.007 120.300 0.069 0.000 2.638 209 Y HA 0.682 5.232 4.550 -0.000 0.000 0.335 209 Y C -0.783 175.197 175.900 0.134 0.000 1.155 209 Y CA -1.028 57.112 58.100 0.066 0.000 1.046 209 Y CB 1.153 39.614 38.460 0.001 0.000 1.303 209 Y HN 0.752 nan 8.280 nan 0.000 0.460 210 H N 1.055 120.163 119.070 0.063 0.000 2.646 210 H HA 0.719 5.275 4.556 -0.000 0.000 0.328 210 H C -0.586 174.842 175.328 0.167 0.000 0.998 210 H CA -0.372 55.679 56.048 0.005 0.000 1.225 210 H CB 1.117 30.902 29.762 0.039 0.000 1.457 210 H HN 1.254 nan 8.280 nan 0.000 0.505 211 G N 2.053 110.901 108.800 0.080 0.000 2.325 211 G HA2 0.363 4.323 3.960 -0.000 0.000 0.295 211 G HA3 0.363 4.323 3.960 -0.000 0.000 0.295 211 G C -1.387 173.602 174.900 0.148 0.000 1.274 211 G CA -0.348 44.764 45.100 0.021 0.000 0.857 211 G HN 0.749 nan 8.290 nan 0.000 0.499 212 A N 0.193 123.065 122.820 0.088 0.000 2.511 212 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 212 A C 0.878 178.565 177.584 0.172 0.000 1.069 212 A CA 0.754 52.846 52.037 0.091 0.000 0.763 212 A CB 0.160 19.177 19.000 0.029 0.000 1.001 212 A HN 0.874 nan 8.150 nan 0.000 0.498 216 R N 1.762 122.258 120.500 -0.006 0.000 2.115 216 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 216 R C 1.429 177.726 176.300 -0.005 0.000 1.111 216 R CA 0.903 57.002 56.100 -0.003 0.000 0.976 216 R CB -0.000 30.300 30.300 0.001 0.000 0.870 216 R HN 0.699 nan 8.270 nan 0.000 0.445 217 E N 1.168 121.362 120.200 -0.010 0.000 2.047 217 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 217 E C 1.976 178.569 176.600 -0.011 0.000 0.987 217 E CA 1.070 57.464 56.400 -0.010 0.000 0.799 217 E CB -0.003 29.688 29.700 -0.016 0.000 0.752 217 E HN 0.285 nan 8.360 nan 0.000 0.449 218 A N 1.155 123.959 122.820 -0.026 0.000 1.877 218 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 218 A C 2.152 179.736 177.584 -0.000 0.000 1.186 218 A CA 1.401 53.415 52.037 -0.039 0.000 0.620 218 A CB -0.730 18.223 19.000 -0.079 0.000 0.822 218 A HN 0.395 nan 8.150 nan 0.000 0.443 219 L N -0.803 120.419 121.223 -0.002 0.000 2.017 219 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 219 L C 2.256 179.197 176.870 0.118 0.000 1.073 219 L CA 2.077 56.947 54.840 0.051 0.000 0.745 219 L CB -0.676 41.386 42.059 0.006 0.000 0.894 219 L HN 0.358 nan 8.230 nan 0.000 0.432 220 L N -0.342 120.918 121.223 0.062 0.000 2.046 220 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 220 L C 2.684 179.600 176.870 0.076 0.000 1.077 220 L CA 1.711 56.588 54.840 0.062 0.000 0.747 220 L CB -0.637 41.441 42.059 0.031 0.000 0.896 220 L HN 0.243 nan 8.230 nan 0.000 0.432 221 R N -1.891 118.642 120.500 0.055 0.000 2.081 221 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 221 R C 2.275 178.614 176.300 0.065 0.000 1.131 221 R CA 1.827 57.946 56.100 0.031 0.000 0.960 221 R CB -0.814 29.478 30.300 -0.012 0.000 0.856 221 R HN 0.473 nan 8.270 nan 0.000 0.436 222 Y N 1.678 121.968 120.300 -0.016 0.000 2.097 222 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 222 Y C 1.917 177.946 175.900 0.216 0.000 1.152 222 Y CA 1.560 59.669 58.100 0.016 0.000 1.136 222 Y CB -0.383 38.077 38.460 -0.001 0.000 0.975 222 Y HN -0.055 nan 8.280 nan 0.000 0.498 223 L N -1.051 120.243 121.223 0.118 0.000 2.046 223 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 223 L C 2.372 179.339 176.870 0.161 0.000 1.077 223 L CA 1.178 56.078 54.840 0.099 0.000 0.747 223 L CB -0.753 41.356 42.059 0.085 0.000 0.896 223 L HN 0.128 nan 8.230 nan 0.000 0.432 224 V N -0.199 119.790 119.914 0.125 0.000 2.490 224 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 224 V C 2.602 178.802 176.094 0.177 0.000 1.061 224 V CA 1.872 64.263 62.300 0.153 0.000 1.064 224 V CB -0.547 31.354 31.823 0.129 0.000 0.670 224 V HN 0.640 nan 8.190 nan 0.000 0.461 225 S N -0.634 115.126 115.700 0.100 0.000 2.547 225 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 225 S C 1.613 176.300 174.600 0.144 0.000 0.980 225 S CA 0.815 59.051 58.200 0.059 0.000 0.941 225 S CB -0.715 62.409 63.200 -0.126 0.000 0.763 225 S HN 0.501 nan 8.310 nan 0.000 0.532 226 F N 1.962 121.969 119.950 0.095 0.000 2.604 226 F HA 0.262 4.789 4.527 -0.000 0.000 0.298 226 F C 2.484 178.331 175.800 0.078 0.000 1.131 226 F CA 0.236 58.275 58.000 0.065 0.000 1.457 226 F CB -0.239 38.740 39.000 -0.035 0.000 1.095 226 F HN 0.148 nan 8.300 nan 0.000 0.574 227 R N 0.374 121.021 120.500 0.244 0.000 2.117 227 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 227 R C 0.971 177.321 176.300 0.082 0.000 1.143 227 R CA 1.697 57.882 56.100 0.141 0.000 0.968 227 R CB -0.329 30.061 30.300 0.150 0.000 0.863 227 R HN 0.377 nan 8.270 nan 0.000 0.444 228 E N -1.048 119.230 120.200 0.129 0.000 2.624 228 E HA 0.095 4.445 4.350 -0.000 0.000 0.210 228 E C -0.477 176.182 176.600 0.099 0.000 0.997 228 E CA -0.158 56.293 56.400 0.084 0.000 0.999 228 E CB 0.532 30.290 29.700 0.095 0.000 1.040 228 E HN 0.270 nan 8.360 nan 0.000 0.469 229 H N 1.046 120.118 119.070 0.002 0.000 2.463 229 H HA 0.303 4.859 4.556 0.000 0.000 0.332 229 H C -0.473 174.838 175.328 -0.028 0.000 1.127 229 H CA -0.344 55.670 56.048 -0.057 0.000 1.238 229 H CB 1.047 30.674 29.762 -0.225 0.000 1.478 229 H HN 0.030 nan 8.280 nan 0.000 0.499 230 N N 3.737 122.287 118.700 -0.250 0.000 2.485 230 N HA 0.141 4.881 4.740 -0.000 0.000 0.243 230 N C -0.790 174.676 175.510 -0.074 0.000 0.987 230 N CA -0.095 52.881 53.050 -0.123 0.000 0.940 230 N CB 1.736 40.130 38.487 -0.154 0.000 1.122 230 N HN 0.636 nan 8.380 nan 0.000 0.509 231 E N 1.150 121.377 120.200 0.046 0.000 2.407 231 E HA 0.294 4.644 4.350 -0.000 0.000 0.279 231 E C -0.974 175.747 176.600 0.202 0.000 1.012 231 E CA -0.631 55.810 56.400 0.068 0.000 0.800 231 E CB 1.596 31.356 29.700 0.101 0.000 1.276 231 E HN 0.105 nan 8.360 nan 0.000 0.452 232 F N 1.798 121.709 119.950 -0.065 0.000 2.485 232 F HA 0.090 4.617 4.527 -0.000 0.000 0.327 232 F C 1.896 177.627 175.800 -0.114 0.000 1.203 232 F CA -0.063 57.846 58.000 -0.151 0.000 1.295 232 F CB 0.227 39.151 39.000 -0.127 0.000 1.191 232 F HN 0.605 nan 8.300 nan 0.000 0.588 233 H N 1.020 119.969 119.070 -0.202 0.000 2.319 233 H HA -0.128 4.428 4.556 0.000 0.000 0.299 233 H C 1.800 177.041 175.328 -0.144 0.000 1.092 233 H CA 2.073 57.827 56.048 -0.489 0.000 1.302 233 H CB -0.317 28.866 29.762 -0.964 0.000 1.373 233 H HN 0.568 nan 8.280 nan 0.000 0.497 234 E N 0.720 120.962 120.200 0.070 0.000 2.077 234 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 234 E C 2.360 179.005 176.600 0.075 0.000 0.989 234 E CA 1.149 57.597 56.400 0.080 0.000 0.800 234 E CB -0.113 29.656 29.700 0.115 0.000 0.746 234 E HN 0.582 nan 8.360 nan 0.000 0.452 235 Q N -0.176 119.691 119.800 0.112 0.000 2.079 235 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 235 Q C 2.426 178.494 176.000 0.114 0.000 0.974 235 Q CA 1.266 57.125 55.803 0.094 0.000 0.840 235 Q CB -0.466 28.312 28.738 0.067 0.000 0.898 235 Q HN 0.383 nan 8.270 nan 0.000 0.430 236 C N 0.356 119.731 119.300 0.126 0.000 2.393 236 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 236 C C 2.647 177.678 174.990 0.067 0.000 1.215 236 C CA 1.028 60.115 59.018 0.115 0.000 1.743 236 C CB -0.874 26.898 27.740 0.054 0.000 2.044 236 C HN 0.380 nan 8.230 nan 0.000 0.464 237 V N 0.781 120.732 119.914 0.062 0.000 2.343 237 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 237 V C 2.461 178.583 176.094 0.047 0.000 1.051 237 V CA 2.460 64.786 62.300 0.044 0.000 1.036 237 V CB -0.809 31.041 31.823 0.045 0.000 0.654 237 V HN 0.624 nan 8.190 nan 0.000 0.451 238 E N -0.283 119.917 120.200 0.000 0.000 2.106 238 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 238 E C 2.403 179.140 176.600 0.228 0.000 0.984 238 E CA 1.045 57.442 56.400 -0.005 0.000 0.806 238 E CB -0.172 29.515 29.700 -0.023 0.000 0.750 238 E HN 0.473 nan 8.360 nan 0.000 0.458 239 R N 1.029 121.674 120.500 0.241 0.000 2.073 239 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 239 R C 2.288 178.864 176.300 0.460 0.000 1.134 239 R CA 1.154 57.460 56.100 0.343 0.000 0.952 239 R CB -0.174 30.337 30.300 0.351 0.000 0.850 239 R HN 0.122 nan 8.270 nan 0.000 0.433 240 I N 0.116 120.943 120.570 0.429 0.000 2.163 240 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 240 I C 2.196 178.494 176.117 0.302 0.000 1.085 240 I CA 1.409 62.978 61.300 0.449 0.000 1.347 240 I CB -0.388 37.760 38.000 0.247 0.000 1.044 240 I HN 0.201 nan 8.210 nan 0.000 0.408 241 F N 1.936 121.962 119.950 0.126 0.000 2.069 241 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 241 F C 2.877 178.761 175.800 0.140 0.000 1.113 241 F CA 2.383 60.438 58.000 0.092 0.000 1.214 241 F CB -0.389 38.631 39.000 0.033 0.000 0.978 241 F HN 0.140 nan 8.300 nan 0.000 0.474 242 T N -2.839 112.009 114.554 0.491 0.000 2.904 242 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 242 T C 1.605 176.417 174.700 0.186 0.000 1.059 242 T CA 1.301 63.623 62.100 0.370 0.000 1.137 242 T CB -0.565 68.527 68.868 0.373 0.000 0.879 242 T HN 0.195 nan 8.240 nan 0.000 0.467 243 D N 1.353 121.885 120.400 0.221 0.000 2.097 243 D HA 0.138 4.778 4.640 -0.000 0.000 0.197 243 D C 1.286 177.620 176.300 0.057 0.000 0.984 243 D CA 0.411 54.526 54.000 0.191 0.000 0.826 243 D CB -0.360 40.597 40.800 0.262 0.000 0.973 243 D HN 0.455 nan 8.370 nan 0.000 0.460 247 Y N 0.634 120.869 120.300 -0.109 0.000 2.314 247 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 247 Y C 1.813 177.630 175.900 -0.137 0.000 1.129 247 Y CA 1.505 59.529 58.100 -0.126 0.000 1.201 247 Y CB 0.295 38.656 38.460 -0.166 0.000 0.999 247 Y HN 0.302 nan 8.280 nan 0.000 0.541 248 C N -1.440 117.848 119.300 -0.019 0.000 3.019 248 C HA 0.101 4.561 4.460 -0.000 0.000 0.295 248 C C 0.443 175.373 174.990 -0.099 0.000 1.256 248 C CA -0.500 58.462 59.018 -0.092 0.000 1.706 248 C CB -0.416 27.209 27.740 -0.192 0.000 2.153 248 C HN 0.389 nan 8.230 nan 0.000 0.618 249 Q N 1.052 120.794 119.800 -0.097 0.000 2.426 249 Q HA -0.168 4.172 4.340 -0.000 0.000 0.359 249 Q C -2.174 173.775 176.000 -0.084 0.000 1.381 249 Q CA 0.741 56.493 55.803 -0.086 0.000 1.060 249 Q CB -1.347 27.353 28.738 -0.064 0.000 1.253 249 Q HN 0.535 nan 8.270 nan 0.000 0.363 250 P HA -0.006 nan 4.420 nan 0.000 0.272 250 P C 0.631 177.896 177.300 -0.059 0.000 1.230 250 P CA -0.008 63.060 63.100 -0.053 0.000 0.788 250 P CB 0.657 32.350 31.700 -0.011 0.000 0.949 251 Q N -0.003 119.740 119.800 -0.096 0.000 2.172 251 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 251 Q C 0.580 176.616 176.000 0.059 0.000 0.964 251 Q CA 1.048 56.821 55.803 -0.050 0.000 0.855 251 Q CB 0.013 28.657 28.738 -0.157 0.000 0.918 251 Q HN 0.658 nan 8.270 nan 0.000 0.444 252 S N -0.789 114.966 115.700 0.091 0.000 2.570 252 S HA 0.653 5.123 4.470 -0.000 0.000 0.270 252 S C -1.478 173.180 174.600 0.096 0.000 1.149 252 S CA -1.068 57.178 58.200 0.077 0.000 0.837 252 S CB 2.055 65.374 63.200 0.199 0.000 1.124 252 S HN 0.103 nan 8.310 nan 0.000 0.465 253 L N 0.664 121.917 121.223 0.049 0.000 2.482 253 L HA 0.840 5.180 4.340 -0.000 0.000 0.263 253 L C -1.390 175.559 176.870 0.132 0.000 0.957 253 L CA 0.221 55.071 54.840 0.017 0.000 0.836 253 L CB 2.201 44.063 42.059 -0.328 0.000 1.324 253 L HN 0.979 nan 8.230 nan 0.000 0.406 254 T N 3.543 118.166 114.554 0.115 0.000 2.921 254 T HA 0.725 5.075 4.350 -0.000 0.000 0.297 254 T C -1.325 173.411 174.700 0.060 0.000 1.013 254 T CA -0.464 61.673 62.100 0.061 0.000 0.990 254 T CB 1.835 70.718 68.868 0.024 0.000 1.023 254 T HN 0.373 nan 8.240 nan 0.000 0.447 255 V N 4.089 124.020 119.914 0.029 0.000 2.444 255 V HA 0.535 4.655 4.120 -0.000 0.000 0.294 255 V C -1.462 174.665 176.094 0.054 0.000 1.022 255 V CA -0.845 61.502 62.300 0.077 0.000 0.850 255 V CB 1.438 33.349 31.823 0.147 0.000 0.992 255 V HN 0.827 nan 8.190 nan 0.000 0.426 256 Y N 4.378 124.673 120.300 -0.009 0.000 2.329 256 Y HA 0.802 5.352 4.550 -0.000 0.000 0.328 256 Y C -0.194 175.726 175.900 0.035 0.000 0.992 256 Y CA -1.405 56.741 58.100 0.076 0.000 1.151 256 Y CB 1.563 40.168 38.460 0.243 0.000 1.150 256 Y HN 0.751 nan 8.280 nan 0.000 0.450 257 A N 6.656 129.475 122.820 -0.001 0.000 2.340 257 A HA 0.896 5.216 4.320 -0.000 0.000 0.331 257 A C -0.914 176.446 177.584 -0.373 0.000 1.140 257 A CA -1.000 50.877 52.037 -0.266 0.000 0.801 257 A CB 1.155 20.019 19.000 -0.226 0.000 1.234 257 A HN 0.768 nan 8.150 nan 0.000 0.469 258 R N 1.381 121.595 120.500 -0.477 0.000 2.435 258 R HA 0.410 4.750 4.340 -0.000 0.000 0.308 258 R C -1.772 174.339 176.300 -0.315 0.000 0.975 258 R CA -0.189 55.714 56.100 -0.329 0.000 0.867 258 R CB 1.364 31.467 30.300 -0.329 0.000 1.171 258 R HN 0.761 nan 8.270 nan 0.000 0.470 259 Y N 0.384 120.565 120.300 -0.198 0.000 2.453 259 Y HA 0.239 4.789 4.550 0.000 0.000 0.326 259 Y C 1.049 176.901 175.900 -0.079 0.000 1.186 259 Y CA -0.293 57.679 58.100 -0.213 0.000 1.200 259 Y CB 1.652 39.809 38.460 -0.504 0.000 1.247 259 Y HN 0.365 nan 8.280 nan 0.000 0.482 260 T N 3.409 118.065 114.554 0.170 0.000 2.907 260 T HA 0.206 4.556 4.350 -0.000 0.000 0.298 260 T C 0.057 174.848 174.700 0.153 0.000 1.017 260 T CA -0.858 61.327 62.100 0.141 0.000 1.118 260 T CB 0.180 69.151 68.868 0.173 0.000 0.948 260 T HN 0.551 nan 8.240 nan 0.000 0.531 261 R N 2.358 122.919 120.500 0.102 0.000 2.734 261 R HA 0.287 4.627 4.340 -0.000 0.000 0.266 261 R C -0.466 175.889 176.300 0.092 0.000 1.044 261 R CA -0.323 55.842 56.100 0.107 0.000 1.128 261 R CB 0.474 30.834 30.300 0.100 0.000 1.010 261 R HN 0.380 nan 8.270 nan 0.000 0.461 262 R N 1.001 121.544 120.500 0.072 0.000 2.575 262 R HA 0.256 4.596 4.340 -0.000 0.000 0.293 262 R C 0.032 176.358 176.300 0.044 0.000 0.983 262 R CA -0.180 55.950 56.100 0.050 0.000 0.887 262 R CB 1.797 32.108 30.300 0.019 0.000 1.184 262 R HN 1.073 nan 8.270 nan 0.000 0.445 263 G N 0.876 109.701 108.800 0.041 0.000 2.198 263 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 263 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 263 G C 0.806 175.736 174.900 0.050 0.000 1.025 263 G CA 0.942 46.068 45.100 0.042 0.000 0.769 263 G HN 1.241 nan 8.290 nan 0.000 0.507 264 G N -2.073 106.765 108.800 0.063 0.000 2.176 264 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 264 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 264 G C 0.251 175.255 174.900 0.173 0.000 0.979 264 G CA 0.589 45.750 45.100 0.101 0.000 0.641 264 G HN 1.419 nan 8.290 nan 0.000 0.530 265 L N 1.485 122.782 121.223 0.123 0.000 2.341 265 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 265 L C -0.465 176.477 176.870 0.120 0.000 1.005 265 L CA -1.008 53.891 54.840 0.097 0.000 0.818 265 L CB 1.814 43.911 42.059 0.063 0.000 1.259 265 L HN 0.345 nan 8.230 nan 0.000 0.418 266 D N 2.676 123.148 120.400 0.120 0.000 2.350 266 D HA 0.702 5.342 4.640 -0.000 0.000 0.238 266 D C -0.681 175.491 176.300 -0.214 0.000 0.989 266 D CA -0.481 53.535 54.000 0.027 0.000 0.921 266 D CB 1.841 42.737 40.800 0.160 0.000 1.297 266 D HN 0.283 nan 8.370 nan 0.000 0.490 267 I N 0.223 120.606 120.570 -0.313 0.000 2.509 267 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 267 I C -0.594 175.440 176.117 -0.139 0.000 1.020 267 I CA -0.980 59.971 61.300 -0.581 0.000 1.088 267 I CB 1.794 39.259 38.000 -0.893 0.000 1.267 267 I HN 0.254 nan 8.210 nan 0.000 0.430 268 N N 5.965 124.618 118.700 -0.079 0.000 2.727 268 N HA 0.304 5.044 4.740 -0.000 0.000 0.252 268 N C -2.832 172.821 175.510 0.238 0.000 1.283 268 N CA -1.186 51.930 53.050 0.109 0.000 0.782 268 N CB 1.808 40.378 38.487 0.137 0.000 1.199 268 N HN 0.201 nan 8.380 nan 0.000 0.520 269 P HA 0.224 nan 4.420 nan 0.000 0.280 269 P C -0.940 176.572 177.300 0.355 0.000 1.244 269 P CA -0.083 63.147 63.100 0.216 0.000 0.784 269 P CB 0.399 32.176 31.700 0.128 0.000 0.913 270 F N 4.144 124.153 119.950 0.099 0.000 2.493 270 F HA 0.570 5.097 4.527 -0.000 0.000 0.329 270 F C -0.506 175.251 175.800 -0.071 0.000 1.126 270 F CA -0.622 57.394 58.000 0.027 0.000 0.937 270 F CB 1.370 40.257 39.000 -0.188 0.000 1.146 270 F HN 0.072 nan 8.300 nan 0.000 0.442 271 R N 4.080 124.210 120.500 -0.617 0.000 2.574 271 R HA 0.547 4.887 4.340 -0.000 0.000 0.288 271 R C -1.411 174.537 176.300 -0.587 0.000 1.004 271 R CA -0.849 54.876 56.100 -0.625 0.000 0.895 271 R CB 1.644 31.449 30.300 -0.825 0.000 1.191 271 R HN 0.675 nan 8.270 nan 0.000 0.444 272 S N -0.002 115.466 115.700 -0.386 0.000 2.541 272 S HA 0.289 4.759 4.470 -0.000 0.000 0.271 272 S C 0.666 175.315 174.600 0.082 0.000 1.133 272 S CA -0.455 57.706 58.200 -0.065 0.000 0.876 272 S CB 1.665 64.800 63.200 -0.108 0.000 1.105 272 S HN 0.495 nan 8.310 nan 0.000 0.470 273 S N 2.041 117.852 115.700 0.186 0.000 2.370 273 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 273 S C 0.914 175.424 174.600 -0.151 0.000 1.033 273 S CA 1.259 59.429 58.200 -0.049 0.000 1.011 273 S CB -0.364 62.573 63.200 -0.437 0.000 0.852 273 S HN 0.805 nan 8.310 nan 0.000 0.457 274 H N -0.433 118.740 119.070 0.172 0.000 3.457 274 H HA 0.357 4.913 4.556 -0.000 0.000 0.255 274 H C 0.200 175.619 175.328 0.152 0.000 1.082 274 H CA -0.064 56.069 56.048 0.142 0.000 1.189 274 H CB 0.247 30.087 29.762 0.129 0.000 1.511 274 H HN 0.392 nan 8.280 nan 0.000 0.527 275 Q N 0.782 120.767 119.800 0.309 0.000 2.222 275 Q HA 0.264 4.604 4.340 -0.000 0.000 0.252 275 Q C 0.749 176.959 176.000 0.351 0.000 0.926 275 Q CA -0.200 55.796 55.803 0.320 0.000 0.899 275 Q CB 2.148 31.145 28.738 0.432 0.000 1.250 275 Q HN 0.151 nan 8.270 nan 0.000 0.441 276 S N -0.058 115.771 115.700 0.216 0.000 2.486 276 S HA 0.401 4.871 4.470 -0.000 0.000 0.220 276 S C 0.466 175.100 174.600 0.056 0.000 1.011 276 S CA 0.191 58.486 58.200 0.158 0.000 0.921 276 S CB 0.512 63.758 63.200 0.077 0.000 0.785 276 S HN 0.623 nan 8.310 nan 0.000 0.517 277 A N 1.416 124.111 122.820 -0.208 0.000 2.612 277 A HA 0.765 5.085 4.320 -0.000 0.000 0.293 277 A C -3.264 173.595 177.584 -1.207 0.000 1.075 277 A CA -1.765 49.859 52.037 -0.689 0.000 0.680 277 A CB 0.672 19.465 19.000 -0.344 0.000 1.279 277 A HN 0.149 nan 8.150 nan 0.000 0.411 278 P HA 0.221 nan 4.420 nan 0.000 0.274 278 P C -0.472 176.534 177.300 -0.491 0.000 1.231 278 P CA -0.235 62.164 63.100 -1.168 0.000 0.790 278 P CB 0.540 31.389 31.700 -1.419 0.000 0.951 279 N N 0.718 119.335 118.700 -0.139 0.000 2.327 279 N HA 0.057 4.797 4.740 -0.000 0.000 0.231 279 N C -0.265 175.363 175.510 0.196 0.000 1.130 279 N CA 0.043 53.116 53.050 0.039 0.000 0.845 279 N CB -0.497 38.044 38.487 0.090 0.000 1.073 279 N HN 0.687 nan 8.380 nan 0.000 0.496 280 H N -3.374 115.665 119.070 -0.052 0.000 3.081 280 H HA 0.351 4.907 4.556 -0.000 0.000 0.322 280 H C -1.550 173.817 175.328 0.064 0.000 1.266 280 H CA -1.124 54.936 56.048 0.020 0.000 1.279 280 H CB 0.441 30.238 29.762 0.059 0.000 1.954 280 H HN -0.160 nan 8.280 nan 0.000 0.530 281 N N 1.788 120.524 118.700 0.060 0.000 2.710 281 N HA 0.192 4.932 4.740 -0.000 0.000 0.244 281 N C -1.752 173.835 175.510 0.129 0.000 1.321 281 N CA -0.266 52.826 53.050 0.069 0.000 0.758 281 N CB 1.162 39.673 38.487 0.040 0.000 1.284 281 N HN 0.714 nan 8.380 nan 0.000 0.530 282 Q N 0.826 120.726 119.800 0.166 0.000 2.394 282 Q HA 0.488 4.828 4.340 -0.000 0.000 0.273 282 Q C -0.132 175.954 176.000 0.143 0.000 1.089 282 Q CA -1.043 54.857 55.803 0.160 0.000 0.812 282 Q CB 2.723 31.555 28.738 0.156 0.000 1.353 282 Q HN 0.544 nan 8.270 nan 0.000 0.438 286 R N 0.692 121.139 120.500 -0.088 0.000 2.276 286 R HA 0.198 4.537 4.340 -0.000 0.000 0.196 286 R C 0.723 176.974 176.300 -0.080 0.000 0.961 286 R CA 0.307 56.349 56.100 -0.098 0.000 1.024 286 R CB 0.095 30.333 30.300 -0.103 0.000 0.940 286 R HN 0.635 nan 8.270 nan 0.000 0.480 287 Q N 0.000 119.764 119.800 -0.059 0.000 2.315 287 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 287 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 287 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 287 Q HN 0.000 nan 8.270 nan 0.000 0.481