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 3i6w_1_C DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVDDQSV YPKALRDEYI MSKTLXXXXX XEVKLAFERK DATA SEQUENCE TCKKVAIRII SKXXXXXXXX XXXXXXLNVE TEIEILKKLN HPCIIKIKNF DATA SEQUENCE FDAEDYYIVL ELMEGGELFD KVVGNKRLKE ATCKLYFYQM LLAVQYLHEN DATA SEQUENCE GIIHRDLKPE NVLLSSQEED CLIKITDFXX XXXXXXXXXX XXXXXXPTYL DATA SEQUENCE APEVLVXXXX AGYNRAVDCW SLGVILFICL SGYPPFSEHR TQVSLKDQIT DATA SEQUENCE SGKYNFIPEV WAEVSEKALD LVKKLLVVDP KARFTTEEAL RHPWLQDEDM DATA SEQUENCE KRKFQDLLSE 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 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.331 177.300 0.051 0.000 1.155 92 P CA 0.000 63.118 63.100 0.030 0.000 0.800 92 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 93 W N 1.656 122.971 121.300 0.024 0.000 2.942 93 W HA 0.642 5.301 4.660 -0.002 0.000 0.263 93 W C -0.454 176.069 176.519 0.006 0.000 1.296 93 W CA 0.427 57.780 57.345 0.013 0.000 1.504 93 W CB -0.121 29.352 29.460 0.022 0.000 1.096 93 W HN 0.444 nan 8.180 nan 0.000 0.639 94 A N 1.385 123.890 122.820 -0.525 0.000 2.574 94 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 94 A C -1.144 176.157 177.584 -0.472 0.000 1.062 94 A CA -0.980 50.720 52.037 -0.562 0.000 0.686 94 A CB 1.462 20.017 19.000 -0.743 0.000 1.285 94 A HN 0.118 nan 8.150 nan 0.000 0.403 95 R N 0.938 121.241 120.500 -0.328 0.000 2.514 95 R HA 0.638 4.977 4.340 -0.001 0.000 0.301 95 R C -1.344 174.919 176.300 -0.061 0.000 0.962 95 R CA -0.541 55.493 56.100 -0.109 0.000 0.882 95 R CB 1.606 32.008 30.300 0.171 0.000 1.143 95 R HN 0.651 nan 8.270 nan 0.000 0.452 96 L N 2.939 124.116 121.223 -0.077 0.000 2.305 96 L HA 0.381 4.721 4.340 -0.001 0.000 0.284 96 L C -0.666 176.277 176.870 0.122 0.000 1.013 96 L CA -0.512 54.296 54.840 -0.053 0.000 0.819 96 L CB 1.407 43.212 42.059 -0.422 0.000 1.227 96 L HN 0.461 nan 8.230 nan 0.000 0.417 97 W N 3.965 125.371 121.300 0.176 0.000 2.294 97 W HA 0.506 5.165 4.660 -0.000 0.000 0.314 97 W C 0.003 176.720 176.519 0.329 0.000 1.044 97 W CA -0.875 56.618 57.345 0.246 0.000 1.284 97 W CB 1.753 31.369 29.460 0.260 0.000 1.231 97 W HN 0.523 nan 8.180 nan 0.000 0.419 98 A N 4.845 127.887 122.820 0.370 0.000 2.462 98 A HA 0.261 4.581 4.320 -0.001 0.000 0.243 98 A C 0.190 177.911 177.584 0.229 0.000 1.076 98 A CA 0.346 52.567 52.037 0.307 0.000 0.773 98 A CB 0.707 19.899 19.000 0.319 0.000 1.010 98 A HN 0.805 nan 8.150 nan 0.000 0.493 99 L N 0.395 121.652 121.223 0.057 0.000 2.966 99 L HA 0.216 4.556 4.340 -0.001 0.000 0.262 99 L C 0.552 177.454 176.870 0.053 0.000 1.165 99 L CA 0.302 55.183 54.840 0.069 0.000 0.978 99 L CB 0.121 42.184 42.059 0.006 0.000 1.337 99 L HN 0.775 nan 8.230 nan 0.000 0.563 100 Q N -0.950 118.904 119.800 0.091 0.000 2.451 100 Q HA 0.206 4.545 4.340 -0.001 0.000 0.281 100 Q C -0.410 175.722 176.000 0.220 0.000 1.099 100 Q CA -0.721 55.182 55.803 0.166 0.000 0.806 100 Q CB 2.410 31.285 28.738 0.227 0.000 1.419 100 Q HN -0.083 nan 8.270 nan 0.000 0.427 101 D N 0.841 121.325 120.400 0.140 0.000 2.104 101 D HA -0.147 4.492 4.640 -0.001 0.000 0.194 101 D C 1.727 178.064 176.300 0.060 0.000 0.994 101 D CA 1.795 55.850 54.000 0.092 0.000 0.830 101 D CB -0.176 40.654 40.800 0.051 0.000 0.959 101 D HN 0.793 nan 8.370 nan 0.000 0.452 102 G N -0.676 108.116 108.800 -0.014 0.000 2.462 102 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.220 102 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.220 102 G C 0.202 174.944 174.900 -0.264 0.000 1.121 102 G CA 0.320 45.293 45.100 -0.211 0.000 0.758 102 G HN 0.150 nan 8.290 nan 0.000 0.559 103 F N 0.489 120.496 119.950 0.095 0.000 2.399 103 F HA 0.660 5.186 4.527 -0.001 0.000 0.334 103 F C 0.577 176.520 175.800 0.239 0.000 1.097 103 F CA -0.865 57.264 58.000 0.214 0.000 1.076 103 F CB 1.747 40.791 39.000 0.074 0.000 1.162 103 F HN 0.096 nan 8.300 nan 0.000 0.495 104 A N 2.511 125.664 122.820 0.554 0.000 2.311 104 A HA 0.504 4.823 4.320 -0.001 0.000 0.334 104 A C -0.505 177.336 177.584 0.428 0.000 1.139 104 A CA -0.931 51.308 52.037 0.336 0.000 0.830 104 A CB 0.517 19.614 19.000 0.161 0.000 1.234 104 A HN 0.879 nan 8.150 nan 0.000 0.483 105 N N -0.741 118.033 118.700 0.124 0.000 2.453 105 N HA 0.385 5.125 4.740 -0.001 0.000 0.253 105 N C -0.870 174.646 175.510 0.010 0.000 1.252 105 N CA -0.038 52.986 53.050 -0.043 0.000 0.917 105 N CB 0.672 38.888 38.487 -0.451 0.000 1.117 105 N HN 0.503 nan 8.380 nan 0.000 0.442 106 L N 0.849 122.022 121.223 -0.084 0.000 2.385 106 L HA 0.323 4.662 4.340 -0.001 0.000 0.273 106 L C -0.900 175.823 176.870 -0.245 0.000 0.990 106 L CA -0.463 54.298 54.840 -0.132 0.000 0.821 106 L CB 1.642 43.621 42.059 -0.133 0.000 1.279 106 L HN 0.455 nan 8.230 nan 0.000 0.412 107 E N 3.835 123.893 120.200 -0.237 0.000 2.200 107 E HA 0.259 4.608 4.350 -0.001 0.000 0.283 107 E C -1.152 175.228 176.600 -0.368 0.000 1.015 107 E CA -0.420 55.829 56.400 -0.252 0.000 0.819 107 E CB 1.217 30.827 29.700 -0.151 0.000 1.081 107 E HN 0.603 nan 8.360 nan 0.000 0.397 108 C N 4.025 123.014 119.300 -0.520 0.000 2.225 108 C HA 0.213 4.672 4.460 -0.001 0.000 0.328 108 C C 1.618 176.343 174.990 -0.441 0.000 1.187 108 C CA -0.510 58.116 59.018 -0.655 0.000 1.665 108 C CB -0.531 26.491 27.740 -1.197 0.000 2.253 108 C HN 0.614 nan 8.230 nan 0.000 0.497 109 V N 2.097 122.103 119.914 0.153 0.000 3.151 109 V HA 0.090 4.209 4.120 -0.001 0.000 0.241 109 V C 1.192 177.612 176.094 0.544 0.000 1.173 109 V CA 0.581 63.058 62.300 0.295 0.000 1.154 109 V CB -0.468 31.466 31.823 0.185 0.000 0.898 109 V HN 0.771 nan 8.190 nan 0.000 0.473 110 N N 1.058 120.079 118.700 0.535 0.000 2.424 110 N HA 0.053 4.793 4.740 -0.001 0.000 0.257 110 N C 0.424 176.186 175.510 0.421 0.000 1.250 110 N CA 0.092 53.297 53.050 0.259 0.000 0.946 110 N CB 1.298 39.684 38.487 -0.168 0.000 1.175 110 N HN 0.087 nan 8.380 nan 0.000 0.477 111 D N -0.320 120.179 120.400 0.165 0.000 2.317 111 D HA -0.015 4.624 4.640 -0.001 0.000 0.211 111 D C -0.189 176.231 176.300 0.199 0.000 0.966 111 D CA 1.043 55.126 54.000 0.138 0.000 0.876 111 D CB 0.169 41.001 40.800 0.053 0.000 0.927 111 D HN 0.423 nan 8.370 nan 0.000 0.519 112 N N -0.496 118.229 118.700 0.040 0.000 2.308 112 N HA 0.091 4.831 4.740 -0.001 0.000 0.283 112 N C -1.979 173.373 175.510 -0.263 0.000 1.105 112 N CA -0.288 52.784 53.050 0.036 0.000 0.840 112 N CB 1.343 39.806 38.487 -0.039 0.000 1.633 112 N HN -0.231 nan 8.380 nan 0.000 0.476 113 Y N 0.960 121.348 120.300 0.147 0.000 2.332 113 Y HA 0.366 4.915 4.550 -0.001 0.000 0.325 113 Y C -0.909 174.975 175.900 -0.026 0.000 1.054 113 Y CA -0.724 57.404 58.100 0.046 0.000 1.119 113 Y CB 1.264 39.762 38.460 0.064 0.000 1.168 113 Y HN 0.402 nan 8.280 nan 0.000 0.439 114 W N 3.980 125.282 121.300 0.003 0.000 2.365 114 W HA 0.620 5.279 4.660 -0.001 0.000 0.316 114 W C -1.139 175.203 176.519 -0.295 0.000 1.164 114 W CA -0.429 56.900 57.345 -0.027 0.000 1.204 114 W CB 0.883 30.301 29.460 -0.070 0.000 1.213 114 W HN 0.261 nan 8.180 nan 0.000 0.539 115 F N 2.118 122.004 119.950 -0.106 0.000 2.532 115 F HA 0.847 5.374 4.527 -0.000 0.000 0.321 115 F C 0.745 176.285 175.800 -0.433 0.000 1.089 115 F CA -1.044 56.711 58.000 -0.409 0.000 0.926 115 F CB 1.788 40.242 39.000 -0.910 0.000 1.168 115 F HN 0.464 nan 8.300 nan 0.000 0.459 116 G N 1.900 110.211 108.800 -0.814 0.000 2.341 116 G HA2 0.151 4.110 3.960 -0.001 0.000 0.293 116 G HA3 0.151 4.110 3.960 -0.001 0.000 0.293 116 G C -0.324 174.280 174.900 -0.494 0.000 1.298 116 G CA -1.058 43.703 45.100 -0.566 0.000 0.868 116 G HN 0.499 nan 8.290 nan 0.000 0.540 117 R N -0.564 119.926 120.500 -0.016 0.000 2.240 117 R HA 0.098 4.438 4.340 -0.001 0.000 0.203 117 R C 0.269 176.606 176.300 0.061 0.000 1.011 117 R CA 0.197 56.375 56.100 0.130 0.000 1.007 117 R CB 0.080 30.489 30.300 0.181 0.000 0.911 117 R HN 0.474 nan 8.270 nan 0.000 0.468 118 D N 1.542 121.937 120.400 -0.008 0.000 2.458 118 D HA -0.037 4.602 4.640 -0.001 0.000 0.243 118 D C 0.805 177.076 176.300 -0.049 0.000 1.146 118 D CA 0.292 54.271 54.000 -0.036 0.000 0.877 118 D CB 0.921 41.667 40.800 -0.090 0.000 1.176 118 D HN -0.193 nan 8.370 nan 0.000 0.461 119 K N 1.743 122.124 120.400 -0.031 0.000 2.281 119 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 119 K C 1.651 178.217 176.600 -0.056 0.000 1.046 119 K CA 0.856 57.124 56.287 -0.032 0.000 0.938 119 K CB -0.320 32.169 32.500 -0.020 0.000 0.737 119 K HN 0.497 nan 8.250 nan 0.000 0.458 120 S N -0.187 115.464 115.700 -0.082 0.000 2.527 120 S HA -0.007 4.463 4.470 -0.001 0.000 0.222 120 S C 1.134 175.673 174.600 -0.101 0.000 0.985 120 S CA -0.366 57.775 58.200 -0.098 0.000 0.921 120 S CB -0.466 62.654 63.200 -0.133 0.000 0.772 120 S HN 0.137 nan 8.310 nan 0.000 0.529 121 C N 3.029 122.268 119.300 -0.102 0.000 2.653 121 C HA 0.265 4.724 4.460 -0.001 0.000 0.421 121 C C 1.848 176.810 174.990 -0.047 0.000 1.334 121 C CA -0.250 58.731 59.018 -0.063 0.000 1.885 121 C CB 0.061 27.740 27.740 -0.102 0.000 2.645 121 C HN 0.568 nan 8.230 nan 0.000 0.601 122 E N 0.552 120.753 120.200 0.002 0.000 2.110 122 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 122 E C 0.080 176.655 176.600 -0.043 0.000 0.988 122 E CA 1.215 57.623 56.400 0.014 0.000 0.804 122 E CB -0.005 29.760 29.700 0.109 0.000 0.745 122 E HN 0.773 nan 8.360 nan 0.000 0.458 123 Y N 0.201 120.295 120.300 -0.343 0.000 2.478 123 Y HA 0.291 4.841 4.550 -0.001 0.000 0.329 123 Y C -0.949 174.786 175.900 -0.275 0.000 0.967 123 Y CA -1.182 56.702 58.100 -0.359 0.000 1.255 123 Y CB 0.714 38.699 38.460 -0.793 0.000 1.103 123 Y HN -0.032 nan 8.280 nan 0.000 0.497 124 C N 6.611 125.804 119.300 -0.178 0.000 2.365 124 C HA 0.341 4.801 4.460 -0.001 0.000 0.351 124 C C 1.082 176.130 174.990 0.097 0.000 1.240 124 C CA -0.531 58.424 59.018 -0.105 0.000 2.062 124 C CB -0.488 27.213 27.740 -0.066 0.000 2.387 124 C HN 1.025 nan 8.230 nan 0.000 0.537 125 F N 2.004 122.093 119.950 0.231 0.000 2.789 125 F HA 0.024 4.550 4.527 -0.001 0.000 0.300 125 F C 2.166 178.125 175.800 0.264 0.000 1.132 125 F CA 0.067 58.234 58.000 0.279 0.000 1.404 125 F CB 0.071 39.298 39.000 0.379 0.000 1.114 125 F HN 0.700 nan 8.300 nan 0.000 0.584 126 D N 0.794 121.399 120.400 0.342 0.000 2.411 126 D HA -0.183 4.456 4.640 -0.001 0.000 0.226 126 D C 0.210 176.554 176.300 0.074 0.000 0.988 126 D CA 0.414 54.555 54.000 0.234 0.000 0.938 126 D CB -0.637 40.249 40.800 0.142 0.000 0.883 126 D HN 0.303 nan 8.370 nan 0.000 0.525 127 E N 1.338 121.567 120.200 0.049 0.000 2.502 127 E HA -0.044 4.305 4.350 -0.001 0.000 0.261 127 E C -1.279 175.266 176.600 -0.091 0.000 0.974 127 E CA -0.955 55.426 56.400 -0.031 0.000 0.936 127 E CB 1.012 30.685 29.700 -0.044 0.000 0.926 127 E HN 0.166 nan 8.360 nan 0.000 0.459 128 P HA -0.180 nan 4.420 nan 0.000 0.218 128 P C 1.380 178.605 177.300 -0.126 0.000 1.149 128 P CA 0.862 63.895 63.100 -0.112 0.000 0.817 128 P CB 0.193 31.849 31.700 -0.073 0.000 0.785 129 L N -0.630 120.532 121.223 -0.102 0.000 2.109 129 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 129 L C 2.268 179.064 176.870 -0.123 0.000 1.086 129 L CA 1.522 56.305 54.840 -0.094 0.000 0.760 129 L CB -1.652 40.367 42.059 -0.067 0.000 0.910 129 L HN -0.168 nan 8.230 nan 0.000 0.437 130 L N -0.337 120.791 121.223 -0.158 0.000 2.201 130 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 130 L C 2.371 179.104 176.870 -0.228 0.000 1.105 130 L CA 1.623 56.359 54.840 -0.173 0.000 0.775 130 L CB -0.803 41.135 42.059 -0.202 0.000 0.913 130 L HN 0.276 nan 8.230 nan 0.000 0.440 131 K N -0.272 119.848 120.400 -0.466 0.000 2.283 131 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 131 K C 1.476 177.814 176.600 -0.436 0.000 1.048 131 K CA 1.195 56.937 56.287 -0.909 0.000 0.948 131 K CB 0.013 32.117 32.500 -0.660 0.000 0.742 131 K HN 0.463 nan 8.250 nan 0.000 0.458 132 R N 0.261 120.634 120.500 -0.212 0.000 2.388 132 R HA 0.050 4.390 4.340 -0.001 0.000 0.247 132 R C 0.694 176.969 176.300 -0.041 0.000 0.931 132 R CA 0.511 56.551 56.100 -0.101 0.000 1.082 132 R CB -0.164 30.089 30.300 -0.078 0.000 1.135 132 R HN -0.069 nan 8.270 nan 0.000 0.525 133 T N -1.035 113.511 114.554 -0.014 0.000 3.272 133 T HA 0.036 4.386 4.350 -0.001 0.000 0.250 133 T C 0.491 175.207 174.700 0.026 0.000 1.082 133 T CA 0.250 62.365 62.100 0.024 0.000 0.968 133 T CB -0.305 68.601 68.868 0.062 0.000 1.015 133 T HN 0.535 nan 8.240 nan 0.000 0.563 134 D N 1.381 121.796 120.400 0.025 0.000 3.786 134 D HA -0.408 4.232 4.640 -0.001 0.000 0.217 134 D C 0.995 177.278 176.300 -0.028 0.000 1.718 134 D CA 2.355 56.363 54.000 0.015 0.000 2.037 134 D CB -1.454 39.349 40.800 0.004 0.000 1.255 134 D HN 0.510 nan 8.370 nan 0.000 0.598 135 K N -1.053 119.301 120.400 -0.076 0.000 2.519 135 K HA -0.101 4.218 4.320 -0.001 0.000 0.196 135 K C 1.734 177.948 176.600 -0.644 0.000 1.041 135 K CA 0.933 57.074 56.287 -0.244 0.000 0.954 135 K CB -0.336 32.078 32.500 -0.143 0.000 0.774 135 K HN 0.495 nan 8.250 nan 0.000 0.480 136 Y N 1.128 121.159 120.300 -0.449 0.000 2.165 136 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 136 Y C 1.590 177.335 175.900 -0.258 0.000 1.155 136 Y CA 1.585 59.472 58.100 -0.355 0.000 1.164 136 Y CB 0.158 38.593 38.460 -0.042 0.000 0.978 136 Y HN -0.045 nan 8.280 nan 0.000 0.513 137 R N -0.396 120.032 120.500 -0.120 0.000 2.280 137 R HA -0.066 4.273 4.340 -0.001 0.000 0.207 137 R C 1.940 178.173 176.300 -0.111 0.000 1.043 137 R CA 1.365 57.419 56.100 -0.076 0.000 1.006 137 R CB -0.699 29.626 30.300 0.042 0.000 0.885 137 R HN 0.548 nan 8.270 nan 0.000 0.467 138 T N -2.944 111.478 114.554 -0.220 0.000 3.081 138 T HA 0.026 4.376 4.350 -0.001 0.000 0.255 138 T C 0.778 175.549 174.700 0.117 0.000 1.113 138 T CA -0.002 62.052 62.100 -0.077 0.000 1.082 138 T CB -0.136 68.684 68.868 -0.080 0.000 0.939 138 T HN 0.107 nan 8.240 nan 0.000 0.506 139 Y N 2.003 122.389 120.300 0.144 0.000 2.304 139 Y HA 0.477 5.026 4.550 -0.001 0.000 0.327 139 Y C 1.109 177.216 175.900 0.345 0.000 1.209 139 Y CA -1.376 56.931 58.100 0.346 0.000 1.299 139 Y CB 0.860 39.455 38.460 0.226 0.000 1.249 139 Y HN 0.042 nan 8.280 nan 0.000 0.519 140 S N 2.043 118.189 115.700 0.743 0.000 2.655 140 S HA 0.105 4.574 4.470 -0.001 0.000 0.265 140 S C 1.067 175.849 174.600 0.303 0.000 1.240 140 S CA -0.942 57.472 58.200 0.357 0.000 0.986 140 S CB 0.977 64.288 63.200 0.186 0.000 0.985 140 S HN 0.572 nan 8.310 nan 0.000 0.562 141 K N 1.302 121.797 120.400 0.159 0.000 2.001 141 K HA 0.050 4.369 4.320 -0.001 0.000 0.208 141 K C 0.063 176.692 176.600 0.049 0.000 1.048 141 K CA 1.330 57.667 56.287 0.083 0.000 0.932 141 K CB -0.172 32.342 32.500 0.024 0.000 0.715 141 K HN 0.421 nan 8.250 nan 0.000 0.437 142 K N 0.844 121.274 120.400 0.050 0.000 2.423 142 K HA 0.109 4.428 4.320 -0.001 0.000 0.234 142 K C 0.320 177.104 176.600 0.306 0.000 1.051 142 K CA -0.113 56.215 56.287 0.069 0.000 1.021 142 K CB 1.031 33.400 32.500 -0.218 0.000 1.474 142 K HN 0.129 nan 8.250 nan 0.000 0.474 143 H N 2.224 121.479 119.070 0.308 0.000 2.307 143 H HA -0.001 4.554 4.556 -0.001 0.000 0.303 143 H C -0.030 175.657 175.328 0.598 0.000 1.073 143 H CA 1.668 57.989 56.048 0.456 0.000 1.338 143 H CB 0.338 30.454 29.762 0.590 0.000 1.389 143 H HN 0.474 nan 8.280 nan 0.000 0.503 144 F N -1.150 119.173 119.950 0.622 0.000 2.719 144 F HA 0.461 4.988 4.527 -0.001 0.000 0.309 144 F C -1.705 174.344 175.800 0.415 0.000 1.138 144 F CA -1.499 56.779 58.000 0.462 0.000 0.943 144 F CB 1.154 40.324 39.000 0.283 0.000 1.304 144 F HN -0.004 nan 8.300 nan 0.000 0.445 145 R N 2.216 122.880 120.500 0.273 0.000 2.686 145 R HA 0.848 5.187 4.340 -0.001 0.000 0.286 145 R C -2.042 174.443 176.300 0.307 0.000 0.969 145 R CA -0.827 55.282 56.100 0.015 0.000 0.898 145 R CB 2.221 31.989 30.300 -0.886 0.000 1.183 145 R HN 0.821 nan 8.270 nan 0.000 0.456 146 I N 3.819 124.626 120.570 0.394 0.000 2.412 146 I HA 0.541 4.710 4.170 -0.001 0.000 0.296 146 I C -0.749 175.709 176.117 0.568 0.000 0.987 146 I CA -0.884 60.649 61.300 0.388 0.000 1.180 146 I CB 1.314 39.517 38.000 0.338 0.000 1.340 146 I HN 0.724 nan 8.210 nan 0.000 0.455 147 F N 3.722 123.863 119.950 0.318 0.000 2.668 147 F HA 0.679 5.206 4.527 -0.001 0.000 0.309 147 F C -0.943 174.959 175.800 0.169 0.000 1.117 147 F CA -1.201 56.965 58.000 0.277 0.000 0.951 147 F CB 1.312 40.362 39.000 0.082 0.000 1.323 147 F HN 0.275 nan 8.300 nan 0.000 0.451 148 R N 1.746 122.245 120.500 -0.003 0.000 2.393 148 R HA 0.534 4.873 4.340 -0.001 0.000 0.310 148 R C -1.375 174.957 176.300 0.054 0.000 0.968 148 R CA -0.298 55.593 56.100 -0.348 0.000 0.867 148 R CB 1.558 31.195 30.300 -1.104 0.000 1.124 148 R HN 0.946 nan 8.270 nan 0.000 0.450 149 E N 3.275 123.540 120.200 0.108 0.000 2.272 149 E HA 0.167 4.516 4.350 -0.001 0.000 0.269 149 E C -1.499 175.101 176.600 0.000 0.000 0.877 149 E CA -0.861 55.638 56.400 0.165 0.000 0.755 149 E CB 2.255 32.135 29.700 0.299 0.000 1.192 149 E HN 0.420 nan 8.360 nan 0.000 0.422 150 V N 4.637 124.461 119.914 -0.150 0.000 2.397 150 V HA 0.389 4.508 4.120 -0.001 0.000 0.262 150 V C 0.256 176.209 176.094 -0.235 0.000 1.047 150 V CA 0.309 62.324 62.300 -0.475 0.000 1.003 150 V CB 0.062 31.541 31.823 -0.574 0.000 1.037 150 V HN 0.697 nan 8.190 nan 0.000 0.480 151 G N 7.809 116.488 108.800 -0.201 0.000 2.406 151 G HA2 0.354 4.313 3.960 -0.001 0.000 0.251 151 G HA3 0.354 4.313 3.960 -0.001 0.000 0.251 151 G C -1.740 173.083 174.900 -0.129 0.000 1.271 151 G CA -1.008 44.034 45.100 -0.098 0.000 0.859 151 G HN 0.728 nan 8.290 nan 0.000 0.540 152 P HA 0.084 nan 4.420 nan 0.000 0.290 152 P C -0.104 177.160 177.300 -0.059 0.000 1.584 152 P CA 0.371 63.428 63.100 -0.072 0.000 0.813 152 P CB -0.121 31.553 31.700 -0.045 0.000 1.775 153 K N -0.355 120.001 120.400 -0.074 0.000 2.533 153 K HA 0.186 4.505 4.320 -0.001 0.000 0.202 153 K C 0.336 176.904 176.600 -0.052 0.000 1.096 153 K CA -0.371 55.888 56.287 -0.048 0.000 1.056 153 K CB -0.116 32.365 32.500 -0.032 0.000 0.890 153 K HN -0.230 nan 8.250 nan 0.000 0.552 154 N N 0.597 119.243 118.700 -0.091 0.000 2.741 154 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 154 N C -0.960 174.509 175.510 -0.069 0.000 1.112 154 N CA 1.424 54.423 53.050 -0.085 0.000 0.750 154 N CB -1.613 36.865 38.487 -0.016 0.000 1.119 154 N HN 0.485 nan 8.380 nan 0.000 0.561 155 S N -0.800 114.825 115.700 -0.126 0.000 2.549 155 S HA 0.692 5.162 4.470 -0.001 0.000 0.297 155 S C -0.573 173.909 174.600 -0.197 0.000 1.115 155 S CA -0.720 57.452 58.200 -0.048 0.000 1.059 155 S CB 1.674 64.865 63.200 -0.014 0.000 1.046 155 S HN 0.153 nan 8.310 nan 0.000 0.506 156 Y N 0.969 121.241 120.300 -0.046 0.000 2.328 156 Y HA 0.562 5.111 4.550 -0.001 0.000 0.337 156 Y C -0.172 175.666 175.900 -0.104 0.000 0.966 156 Y CA -0.959 57.090 58.100 -0.085 0.000 1.136 156 Y CB 0.969 39.350 38.460 -0.131 0.000 1.170 156 Y HN 0.565 nan 8.280 nan 0.000 0.470 157 I N 3.179 123.727 120.570 -0.038 0.000 2.377 157 I HA 0.625 4.794 4.170 -0.001 0.000 0.293 157 I C 0.019 175.916 176.117 -0.366 0.000 0.987 157 I CA -0.887 60.284 61.300 -0.215 0.000 1.185 157 I CB 1.567 39.370 38.000 -0.329 0.000 1.341 157 I HN 0.667 nan 8.210 nan 0.000 0.455 158 A N 6.271 128.883 122.820 -0.348 0.000 2.331 158 A HA 0.687 5.006 4.320 -0.001 0.000 0.283 158 A C -1.270 175.888 177.584 -0.709 0.000 1.142 158 A CA -0.027 51.831 52.037 -0.299 0.000 0.812 158 A CB 0.168 19.239 19.000 0.118 0.000 1.074 158 A HN 0.603 nan 8.150 nan 0.000 0.497 159 Y N 0.668 120.633 120.300 -0.558 0.000 2.499 159 Y HA 0.600 5.149 4.550 -0.001 0.000 0.347 159 Y C -0.017 175.602 175.900 -0.467 0.000 0.987 159 Y CA -0.601 57.138 58.100 -0.602 0.000 1.044 159 Y CB 1.986 39.893 38.460 -0.922 0.000 1.245 159 Y HN 0.699 nan 8.280 nan 0.000 0.461 160 I N 1.642 122.139 120.570 -0.123 0.000 2.607 160 I HA 0.482 4.652 4.170 -0.001 0.000 0.305 160 I C -1.006 175.170 176.117 0.098 0.000 0.995 160 I CA -0.558 60.732 61.300 -0.017 0.000 1.148 160 I CB 1.603 39.514 38.000 -0.147 0.000 1.323 160 I HN 0.752 nan 8.210 nan 0.000 0.461 161 E N 4.838 125.155 120.200 0.196 0.000 2.265 161 E HA 0.179 4.529 4.350 -0.001 0.000 0.262 161 E C -1.724 174.930 176.600 0.091 0.000 0.889 161 E CA -0.722 55.757 56.400 0.132 0.000 0.789 161 E CB 1.158 30.998 29.700 0.233 0.000 1.221 161 E HN 0.499 nan 8.360 nan 0.000 0.414 162 D N 2.132 122.488 120.400 -0.072 0.000 2.312 162 D HA 0.114 4.753 4.640 -0.001 0.000 0.252 162 D C -0.033 176.133 176.300 -0.224 0.000 1.150 162 D CA 0.182 54.156 54.000 -0.043 0.000 0.870 162 D CB 0.627 41.359 40.800 -0.113 0.000 1.153 162 D HN 0.586 nan 8.370 nan 0.000 0.457 163 H N 1.008 120.178 119.070 0.166 0.000 3.233 163 H HA 0.114 4.669 4.556 -0.001 0.000 0.263 163 H C 0.226 175.579 175.328 0.042 0.000 1.168 163 H CA -0.155 55.979 56.048 0.144 0.000 1.159 163 H CB 0.513 30.446 29.762 0.285 0.000 1.593 163 H HN 0.368 nan 8.280 nan 0.000 0.580 164 S N -0.133 115.564 115.700 -0.005 0.000 2.601 164 S HA 0.256 4.725 4.470 -0.001 0.000 0.271 164 S C 1.609 176.151 174.600 -0.098 0.000 1.305 164 S CA -0.052 58.015 58.200 -0.221 0.000 1.022 164 S CB 1.972 64.631 63.200 -0.901 0.000 0.940 164 S HN 0.277 nan 8.310 nan 0.000 0.525 165 G N 1.199 109.973 108.800 -0.043 0.000 2.403 165 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.216 165 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.216 165 G C 1.016 175.929 174.900 0.023 0.000 1.154 165 G CA 0.280 45.384 45.100 0.007 0.000 0.784 165 G HN 0.719 nan 8.290 nan 0.000 0.538 166 N N -0.055 118.679 118.700 0.056 0.000 2.336 166 N HA 0.381 5.120 4.740 -0.001 0.000 0.189 166 N C 0.556 176.177 175.510 0.185 0.000 1.113 166 N CA 0.842 53.979 53.050 0.145 0.000 0.858 166 N CB 0.643 39.261 38.487 0.218 0.000 0.970 166 N HN 0.510 nan 8.380 nan 0.000 0.471 167 G N -0.714 108.108 108.800 0.037 0.000 2.784 167 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 167 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 167 G C -0.852 174.006 174.900 -0.071 0.000 1.156 167 G CA -0.932 44.065 45.100 -0.171 0.000 0.757 167 G HN 0.007 nan 8.290 nan 0.000 0.642 168 T N 1.721 116.091 114.554 -0.307 0.000 2.779 168 T HA 0.685 5.034 4.350 -0.001 0.000 0.280 168 T C -0.564 173.838 174.700 -0.497 0.000 0.987 168 T CA -0.212 61.769 62.100 -0.199 0.000 0.966 168 T CB 0.997 69.772 68.868 -0.155 0.000 0.933 168 T HN 0.497 nan 8.240 nan 0.000 0.442 169 F N 1.544 121.420 119.950 -0.123 0.000 2.482 169 F HA 0.571 5.097 4.527 -0.001 0.000 0.331 169 F C -0.102 175.602 175.800 -0.160 0.000 1.115 169 F CA -1.182 56.752 58.000 -0.111 0.000 0.955 169 F CB 1.547 40.503 39.000 -0.074 0.000 1.136 169 F HN 0.182 nan 8.300 nan 0.000 0.452 170 V N 4.005 123.919 119.914 -0.001 0.000 2.334 170 V HA 0.259 4.378 4.120 -0.001 0.000 0.281 170 V C -0.186 175.900 176.094 -0.014 0.000 1.016 170 V CA -1.224 61.040 62.300 -0.059 0.000 0.832 170 V CB 0.907 32.661 31.823 -0.114 0.000 0.999 170 V HN 0.863 nan 8.190 nan 0.000 0.439 171 N N 4.175 122.861 118.700 -0.023 0.000 2.688 171 N HA -0.233 4.507 4.740 -0.001 0.000 0.258 171 N C 0.944 176.458 175.510 0.008 0.000 1.016 171 N CA 1.142 54.181 53.050 -0.018 0.000 0.747 171 N CB -0.780 37.691 38.487 -0.026 0.000 0.895 171 N HN 1.014 nan 8.380 nan 0.000 0.543 172 T N -1.845 112.726 114.554 0.029 0.000 12.493 172 T HA -0.273 4.076 4.350 -0.001 0.000 0.412 172 T C 0.207 175.015 174.700 0.180 0.000 1.492 172 T CA 1.772 63.897 62.100 0.041 0.000 2.445 172 T CB -0.746 68.123 68.868 0.001 0.000 2.784 172 T HN 0.623 nan 8.240 nan 0.000 0.755 173 E N 1.923 122.197 120.200 0.123 0.000 2.366 173 E HA 0.329 4.678 4.350 -0.001 0.000 0.266 173 E C -0.068 176.598 176.600 0.110 0.000 1.015 173 E CA -0.310 56.156 56.400 0.111 0.000 0.906 173 E CB 0.588 30.307 29.700 0.032 0.000 0.979 173 E HN 0.349 nan 8.360 nan 0.000 0.443 174 L N 4.474 125.736 121.223 0.065 0.000 2.367 174 L HA -0.008 4.331 4.340 -0.001 0.000 0.275 174 L C 0.646 177.383 176.870 -0.223 0.000 1.129 174 L CA 0.259 54.938 54.840 -0.270 0.000 0.839 174 L CB 1.170 43.080 42.059 -0.248 0.000 1.133 174 L HN 0.442 nan 8.230 nan 0.000 0.453 175 V N 4.433 124.173 119.914 -0.291 0.000 2.255 175 V HA 0.240 4.360 4.120 -0.001 0.000 0.243 175 V C 1.176 177.171 176.094 -0.165 0.000 1.038 175 V CA 1.167 63.355 62.300 -0.188 0.000 1.008 175 V CB -1.486 30.230 31.823 -0.178 0.000 0.645 175 V HN 1.232 nan 8.190 nan 0.000 0.449 176 G N 0.433 109.110 108.800 -0.204 0.000 2.906 176 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.686 176 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.686 176 G C -0.585 174.236 174.900 -0.131 0.000 1.170 176 G CA -0.277 44.733 45.100 -0.150 0.000 0.775 176 G HN 0.521 nan 8.290 nan 0.000 0.630 177 K N 1.026 121.364 120.400 -0.104 0.000 2.440 177 K HA 0.425 4.744 4.320 -0.001 0.000 0.275 177 K C 1.665 178.212 176.600 -0.089 0.000 1.082 177 K CA 2.163 58.402 56.287 -0.081 0.000 1.135 177 K CB -0.270 32.209 32.500 -0.036 0.000 0.864 177 K HN 2.408 nan 8.250 nan 0.000 0.479 178 G N 3.198 111.900 108.800 -0.165 0.000 2.179 178 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 178 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 178 G C -0.256 174.564 174.900 -0.133 0.000 0.977 178 G CA 0.398 45.408 45.100 -0.150 0.000 0.641 178 G HN 0.570 nan 8.290 nan 0.000 0.533 179 K N 0.691 121.013 120.400 -0.130 0.000 2.087 179 K HA 0.607 4.926 4.320 -0.001 0.000 0.255 179 K C 0.738 177.293 176.600 -0.076 0.000 0.988 179 K CA -0.454 55.782 56.287 -0.084 0.000 0.915 179 K CB 1.346 33.803 32.500 -0.072 0.000 1.043 179 K HN 0.676 nan 8.250 nan 0.000 0.457 180 R N 0.425 120.911 120.500 -0.023 0.000 2.888 180 R HA 0.647 4.986 4.340 -0.001 0.000 0.266 180 R C -0.648 175.676 176.300 0.040 0.000 1.020 180 R CA -1.120 54.997 56.100 0.028 0.000 0.963 180 R CB 1.888 32.236 30.300 0.079 0.000 1.197 180 R HN 0.812 nan 8.270 nan 0.000 0.481 181 R N -0.757 119.787 120.500 0.073 0.000 2.664 181 R HA 0.431 4.770 4.340 -0.001 0.000 0.266 181 R C -3.073 173.249 176.300 0.037 0.000 1.046 181 R CA -1.939 54.199 56.100 0.063 0.000 0.885 181 R CB 1.697 31.986 30.300 -0.017 0.000 1.254 181 R HN 0.407 nan 8.270 nan 0.000 0.465 182 P HA -0.035 nan 4.420 nan 0.000 0.266 182 P C -0.933 176.210 177.300 -0.262 0.000 1.195 182 P CA -0.287 62.636 63.100 -0.295 0.000 0.768 182 P CB 0.652 32.218 31.700 -0.224 0.000 0.838 183 L N 4.328 125.334 121.223 -0.362 0.000 2.301 183 L HA 0.363 4.702 4.340 -0.001 0.000 0.278 183 L C -0.016 176.723 176.870 -0.219 0.000 1.022 183 L CA -0.528 54.071 54.840 -0.402 0.000 0.854 183 L CB -0.079 41.534 42.059 -0.743 0.000 1.226 183 L HN 0.186 nan 8.230 nan 0.000 0.429 184 N N 2.279 120.935 118.700 -0.074 0.000 2.379 184 N HA 0.145 4.884 4.740 -0.001 0.000 0.260 184 N C -0.176 175.472 175.510 0.230 0.000 1.254 184 N CA -0.425 52.668 53.050 0.072 0.000 0.958 184 N CB 0.340 38.839 38.487 0.021 0.000 1.208 184 N HN 0.561 nan 8.380 nan 0.000 0.532 185 N N 0.661 119.476 118.700 0.192 0.000 2.441 185 N HA -0.078 4.661 4.740 -0.001 0.000 0.251 185 N C 0.209 175.750 175.510 0.051 0.000 1.242 185 N CA 0.559 53.702 53.050 0.155 0.000 0.898 185 N CB 0.040 38.612 38.487 0.142 0.000 1.100 185 N HN 0.626 nan 8.380 nan 0.000 0.443 186 N N 0.652 119.258 118.700 -0.157 0.000 2.735 186 N HA -0.241 4.498 4.740 -0.001 0.000 0.248 186 N C -1.302 174.095 175.510 -0.190 0.000 1.083 186 N CA 0.176 53.024 53.050 -0.337 0.000 0.703 186 N CB -0.839 37.623 38.487 -0.042 0.000 1.005 186 N HN 0.394 nan 8.380 nan 0.000 0.550 187 S N 0.814 116.450 115.700 -0.107 0.000 2.545 187 S HA 0.185 4.655 4.470 -0.001 0.000 0.275 187 S C -0.077 174.462 174.600 -0.101 0.000 1.299 187 S CA -0.302 57.855 58.200 -0.072 0.000 1.048 187 S CB 1.526 64.691 63.200 -0.058 0.000 0.938 187 S HN 0.191 nan 8.310 nan 0.000 0.496 188 E N 2.155 122.301 120.200 -0.090 0.000 2.146 188 E HA 0.306 4.656 4.350 -0.001 0.000 0.282 188 E C -0.751 175.795 176.600 -0.090 0.000 0.989 188 E CA -0.227 56.124 56.400 -0.081 0.000 0.799 188 E CB 0.910 30.568 29.700 -0.069 0.000 1.088 188 E HN 0.491 nan 8.360 nan 0.000 0.397 189 I N 2.793 123.303 120.570 -0.099 0.000 2.315 189 I HA 0.372 4.542 4.170 -0.001 0.000 0.291 189 I C 0.022 176.026 176.117 -0.188 0.000 1.006 189 I CA -0.404 60.791 61.300 -0.175 0.000 1.265 189 I CB 1.364 39.221 38.000 -0.238 0.000 1.387 189 I HN 0.440 nan 8.210 nan 0.000 0.475 190 A N 7.730 130.479 122.820 -0.118 0.000 2.350 190 A HA 0.881 5.200 4.320 -0.001 0.000 0.324 190 A C -0.841 176.777 177.584 0.057 0.000 1.118 190 A CA -0.574 51.421 52.037 -0.069 0.000 0.783 190 A CB 1.177 20.151 19.000 -0.044 0.000 1.236 190 A HN 0.677 nan 8.150 nan 0.000 0.457 191 L N 1.600 122.834 121.223 0.019 0.000 2.346 191 L HA 0.456 4.795 4.340 -0.001 0.000 0.276 191 L C 1.071 178.165 176.870 0.373 0.000 1.006 191 L CA -0.420 54.517 54.840 0.162 0.000 0.817 191 L CB 1.682 43.619 42.059 -0.203 0.000 1.272 191 L HN 1.022 nan 8.230 nan 0.000 0.421 192 S N 1.193 117.242 115.700 0.581 0.000 1.980 192 S HA -0.250 4.220 4.470 -0.001 0.000 0.219 192 S C 0.118 174.920 174.600 0.336 0.000 1.055 192 S CA 1.533 60.028 58.200 0.491 0.000 1.668 192 S CB -0.940 62.483 63.200 0.373 0.000 2.236 192 S HN 0.533 nan 8.310 nan 0.000 0.569 193 L N 0.517 121.787 121.223 0.079 0.000 2.342 193 L HA 0.506 4.845 4.340 -0.001 0.000 0.271 193 L C 1.342 177.739 176.870 -0.787 0.000 1.008 193 L CA 0.236 54.919 54.840 -0.262 0.000 0.818 193 L CB 1.744 43.720 42.059 -0.140 0.000 1.296 193 L HN 0.205 nan 8.230 nan 0.000 0.427 194 S N 1.553 116.570 115.700 -1.138 0.000 2.374 194 S HA -0.127 4.343 4.470 -0.001 0.000 0.227 194 S C 1.775 176.084 174.600 -0.485 0.000 1.037 194 S CA 1.373 58.897 58.200 -1.127 0.000 1.024 194 S CB 0.017 62.831 63.200 -0.642 0.000 0.861 194 S HN 0.581 nan 8.310 nan 0.000 0.456 195 R N 1.477 121.790 120.500 -0.312 0.000 2.275 195 R HA 0.167 4.506 4.340 -0.001 0.000 0.199 195 R C 0.729 176.945 176.300 -0.140 0.000 0.989 195 R CA 0.039 56.033 56.100 -0.177 0.000 1.016 195 R CB -0.849 29.377 30.300 -0.123 0.000 0.918 195 R HN 0.552 nan 8.270 nan 0.000 0.473 196 N N 2.231 120.840 118.700 -0.151 0.000 2.819 196 N HA -0.016 4.723 4.740 -0.001 0.000 0.284 196 N C -0.971 174.467 175.510 -0.119 0.000 1.196 196 N CA 0.118 53.114 53.050 -0.090 0.000 1.114 196 N CB 0.235 38.705 38.487 -0.029 0.000 1.437 196 N HN -0.003 nan 8.380 nan 0.000 0.518 197 K N 1.552 121.877 120.400 -0.125 0.000 2.368 197 K HA 0.121 4.441 4.320 -0.001 0.000 0.282 197 K C 0.618 177.063 176.600 -0.258 0.000 1.035 197 K CA -0.467 55.724 56.287 -0.160 0.000 0.973 197 K CB 1.996 34.433 32.500 -0.106 0.000 0.957 197 K HN 0.141 nan 8.250 nan 0.000 0.474 198 V N 2.914 122.572 119.914 -0.427 0.000 2.996 198 V HA 0.200 4.319 4.120 -0.001 0.000 0.235 198 V C -0.139 175.428 176.094 -0.879 0.000 1.205 198 V CA 0.411 62.188 62.300 -0.871 0.000 1.225 198 V CB 0.157 31.128 31.823 -1.419 0.000 0.995 198 V HN 0.562 nan 8.190 nan 0.000 0.484 199 F N -0.722 119.075 119.950 -0.254 0.000 2.577 199 F HA 0.695 5.221 4.527 -0.001 0.000 0.318 199 F C -0.502 175.248 175.800 -0.083 0.000 1.065 199 F CA -1.165 56.755 58.000 -0.133 0.000 0.929 199 F CB 2.097 41.001 39.000 -0.160 0.000 1.237 199 F HN -0.295 nan 8.300 nan 0.000 0.468 200 V N 2.159 122.207 119.914 0.224 0.000 2.459 200 V HA 0.307 4.426 4.120 -0.001 0.000 0.295 200 V C -0.859 175.182 176.094 -0.087 0.000 1.029 200 V CA -0.874 61.411 62.300 -0.024 0.000 0.874 200 V CB 1.617 33.361 31.823 -0.131 0.000 0.985 200 V HN 0.565 nan 8.190 nan 0.000 0.438 201 F N 5.192 124.911 119.950 -0.386 0.000 2.408 201 F HA 0.741 5.267 4.527 -0.001 0.000 0.344 201 F C -0.944 174.548 175.800 -0.513 0.000 1.112 201 F CA -0.859 56.952 58.000 -0.316 0.000 1.096 201 F CB 0.875 39.748 39.000 -0.212 0.000 1.129 201 F HN 0.361 nan 8.300 nan 0.000 0.486 202 F N 4.785 124.278 119.950 -0.761 0.000 2.518 202 F HA 0.216 4.742 4.527 -0.001 0.000 0.323 202 F C -0.089 175.223 175.800 -0.813 0.000 1.129 202 F CA -1.046 56.620 58.000 -0.558 0.000 0.920 202 F CB 1.203 40.050 39.000 -0.255 0.000 1.160 202 F HN 0.391 nan 8.300 nan 0.000 0.440 203 D N 4.159 124.389 120.400 -0.283 0.000 2.348 203 D HA 0.163 4.802 4.640 -0.001 0.000 0.253 203 D C 0.541 176.841 176.300 -0.001 0.000 1.161 203 D CA 0.257 54.202 54.000 -0.091 0.000 0.876 203 D CB 1.233 42.103 40.800 0.117 0.000 1.160 203 D HN 0.603 nan 8.370 nan 0.000 0.459 204 L N 2.448 123.684 121.223 0.021 0.000 2.554 204 L HA 0.047 4.387 4.340 -0.001 0.000 0.225 204 L C 0.872 177.784 176.870 0.071 0.000 1.104 204 L CA 0.335 55.192 54.840 0.029 0.000 0.866 204 L CB 0.286 42.347 42.059 0.003 0.000 1.047 204 L HN 0.306 nan 8.230 nan 0.000 0.468 205 T N -0.179 114.443 114.554 0.114 0.000 3.477 205 T HA 0.291 4.640 4.350 -0.001 0.000 0.347 205 T C 0.806 175.566 174.700 0.099 0.000 1.567 205 T CA -0.072 62.091 62.100 0.105 0.000 1.169 205 T CB 1.183 70.120 68.868 0.115 0.000 1.196 205 T HN -0.140 nan 8.240 nan 0.000 0.768 206 V N 0.544 120.510 119.914 0.086 0.000 3.264 206 V HA 0.181 4.300 4.120 -0.001 0.000 0.217 206 V C 0.794 176.946 176.094 0.097 0.000 1.236 206 V CA 0.214 62.566 62.300 0.087 0.000 1.287 206 V CB 0.426 32.292 31.823 0.072 0.000 1.241 206 V HN 0.537 nan 8.190 nan 0.000 0.518 207 D N 1.488 121.941 120.400 0.088 0.000 3.058 207 D HA 0.169 4.809 4.640 -0.001 0.000 0.272 207 D C -0.581 175.787 176.300 0.113 0.000 1.350 207 D CA -0.028 54.038 54.000 0.109 0.000 0.863 207 D CB 0.305 41.158 40.800 0.088 0.000 1.064 207 D HN 0.308 nan 8.370 nan 0.000 0.488 208 D N 0.982 121.449 120.400 0.110 0.000 2.371 208 D HA -0.015 4.625 4.640 -0.001 0.000 0.256 208 D C 1.240 177.621 176.300 0.135 0.000 1.193 208 D CA 0.203 54.257 54.000 0.089 0.000 0.881 208 D CB 0.973 41.803 40.800 0.051 0.000 1.143 208 D HN -0.049 nan 8.370 nan 0.000 0.473 209 Q N 2.099 121.976 119.800 0.129 0.000 2.424 209 Q HA 0.000 4.340 4.340 -0.001 0.000 0.204 209 Q C 1.672 177.741 176.000 0.114 0.000 0.933 209 Q CA 0.209 56.134 55.803 0.204 0.000 0.929 209 Q CB 0.124 28.941 28.738 0.131 0.000 1.037 209 Q HN 0.447 nan 8.270 nan 0.000 0.511 210 S N 0.915 116.623 115.700 0.013 0.000 2.419 210 S HA -0.101 4.368 4.470 -0.001 0.000 0.235 210 S C 2.077 176.597 174.600 -0.134 0.000 1.019 210 S CA 1.045 59.219 58.200 -0.043 0.000 0.982 210 S CB -0.227 62.946 63.200 -0.046 0.000 0.789 210 S HN 0.192 nan 8.310 nan 0.000 0.490 211 V N -0.221 119.517 119.914 -0.294 0.000 2.720 211 V HA -0.116 4.003 4.120 -0.001 0.000 0.256 211 V C 0.460 176.184 176.094 -0.617 0.000 1.082 211 V CA 1.175 63.136 62.300 -0.565 0.000 1.101 211 V CB -1.009 30.297 31.823 -0.862 0.000 0.693 211 V HN 0.482 nan 8.190 nan 0.000 0.479 212 Y N -0.570 119.698 120.300 -0.054 0.000 2.562 212 Y HA 0.580 5.129 4.550 -0.001 0.000 0.343 212 Y C -2.155 173.611 175.900 -0.224 0.000 1.025 212 Y CA -3.226 54.767 58.100 -0.179 0.000 1.082 212 Y CB 0.858 39.164 38.460 -0.256 0.000 1.264 212 Y HN -0.136 nan 8.280 nan 0.000 0.478 213 P HA 0.074 nan 4.420 nan 0.000 0.269 213 P C -0.231 176.960 177.300 -0.183 0.000 1.215 213 P CA -0.227 62.771 63.100 -0.170 0.000 0.780 213 P CB 1.437 33.005 31.700 -0.220 0.000 0.898 214 K N 2.246 122.579 120.400 -0.112 0.000 2.020 214 K HA -0.162 4.157 4.320 -0.001 0.000 0.212 214 K C 2.213 178.734 176.600 -0.132 0.000 1.050 214 K CA 2.391 58.624 56.287 -0.091 0.000 0.929 214 K CB -1.345 31.129 32.500 -0.044 0.000 0.714 214 K HN 0.540 nan 8.250 nan 0.000 0.443 215 A N 0.551 123.290 122.820 -0.136 0.000 1.986 215 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 215 A C 2.184 179.559 177.584 -0.349 0.000 1.171 215 A CA 1.576 53.551 52.037 -0.103 0.000 0.640 215 A CB -0.605 18.457 19.000 0.103 0.000 0.811 215 A HN 0.325 nan 8.150 nan 0.000 0.451 216 L N -1.152 119.630 121.223 -0.736 0.000 2.068 216 L HA -0.048 4.291 4.340 -0.001 0.000 0.204 216 L C 2.581 179.279 176.870 -0.286 0.000 1.076 216 L CA 1.129 55.449 54.840 -0.866 0.000 0.753 216 L CB -0.215 41.221 42.059 -1.038 0.000 0.910 216 L HN 0.287 nan 8.230 nan 0.000 0.439 217 R N -0.043 120.324 120.500 -0.223 0.000 2.193 217 R HA -0.137 4.202 4.340 -0.001 0.000 0.229 217 R C 1.485 177.737 176.300 -0.079 0.000 1.110 217 R CA 1.275 57.315 56.100 -0.101 0.000 0.988 217 R CB -0.309 29.955 30.300 -0.060 0.000 0.871 217 R HN 0.450 nan 8.270 nan 0.000 0.458 218 D N 0.201 120.541 120.400 -0.100 0.000 2.234 218 D HA -0.091 4.548 4.640 -0.001 0.000 0.205 218 D C 1.176 177.403 176.300 -0.122 0.000 0.962 218 D CA 1.056 55.008 54.000 -0.081 0.000 0.855 218 D CB 0.188 40.956 40.800 -0.055 0.000 0.951 218 D HN 0.367 nan 8.370 nan 0.000 0.500 219 E N -1.345 118.731 120.200 -0.205 0.000 2.447 219 E HA 0.080 4.430 4.350 -0.001 0.000 0.204 219 E C -0.280 175.934 176.600 -0.644 0.000 0.977 219 E CA 0.063 56.187 56.400 -0.460 0.000 0.950 219 E CB 0.873 30.191 29.700 -0.637 0.000 0.975 219 E HN 0.252 nan 8.360 nan 0.000 0.496 220 Y N -0.067 120.209 120.300 -0.040 0.000 2.492 220 Y HA 0.439 4.988 4.550 -0.001 0.000 0.346 220 Y C -0.337 175.538 175.900 -0.041 0.000 0.997 220 Y CA -0.960 57.119 58.100 -0.036 0.000 1.025 220 Y CB 1.722 40.132 38.460 -0.084 0.000 1.263 220 Y HN -0.191 nan 8.280 nan 0.000 0.454 221 I N 4.326 125.021 120.570 0.207 0.000 2.336 221 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 221 I C -0.586 175.614 176.117 0.137 0.000 0.991 221 I CA -0.659 60.731 61.300 0.150 0.000 1.227 221 I CB 0.893 38.994 38.000 0.169 0.000 1.366 221 I HN 0.419 nan 8.210 nan 0.000 0.466 222 M N 4.858 124.468 119.600 0.017 0.000 2.180 222 M HA 0.296 4.776 4.480 -0.001 0.000 0.358 222 M C 0.186 176.528 176.300 0.070 0.000 1.233 222 M CA 0.450 55.706 55.300 -0.073 0.000 1.114 222 M CB 1.012 33.410 32.600 -0.337 0.000 1.594 222 M HN 0.603 nan 8.290 nan 0.000 0.467 223 S N 2.097 117.839 115.700 0.070 0.000 3.362 223 S HA 0.533 5.002 4.470 -0.001 0.000 0.235 223 S C -0.123 174.528 174.600 0.085 0.000 1.026 223 S CA -0.570 57.710 58.200 0.134 0.000 1.257 223 S CB 0.888 64.240 63.200 0.254 0.000 1.187 223 S HN 0.539 nan 8.310 nan 0.000 0.660 224 K N 2.286 122.734 120.400 0.081 0.000 2.276 224 K HA 0.222 4.541 4.320 -0.001 0.000 0.259 224 K C -0.253 176.374 176.600 0.044 0.000 1.001 224 K CA 0.216 56.542 56.287 0.065 0.000 0.927 224 K CB -0.228 32.308 32.500 0.061 0.000 0.969 224 K HN 0.565 nan 8.250 nan 0.000 0.490 225 T N 2.662 117.247 114.554 0.052 0.000 2.851 225 T HA 0.272 4.621 4.350 -0.001 0.000 0.298 225 T C 0.828 175.543 174.700 0.025 0.000 0.977 225 T CA -0.416 61.709 62.100 0.041 0.000 1.126 225 T CB 0.269 69.167 68.868 0.050 0.000 0.916 225 T HN 0.232 nan 8.240 nan 0.000 0.529 234 V N 3.641 123.562 119.914 0.013 0.000 2.487 234 V HA 0.678 4.797 4.120 -0.001 0.000 0.298 234 V C -1.050 175.044 176.094 -0.001 0.000 1.028 234 V CA -0.404 61.897 62.300 0.002 0.000 0.860 234 V CB 1.466 33.280 31.823 -0.014 0.000 0.991 234 V HN 0.449 nan 8.190 nan 0.000 0.427 235 K N 5.008 125.402 120.400 -0.011 0.000 2.203 235 K HA 0.541 4.861 4.320 -0.001 0.000 0.251 235 K C -0.994 175.555 176.600 -0.085 0.000 0.944 235 K CA -0.915 55.356 56.287 -0.026 0.000 0.829 235 K CB 2.253 34.747 32.500 -0.009 0.000 1.125 235 K HN 0.633 nan 8.250 nan 0.000 0.430 236 L N 2.031 123.197 121.223 -0.095 0.000 2.380 236 L HA 0.401 4.740 4.340 -0.001 0.000 0.273 236 L C -0.761 175.963 176.870 -0.244 0.000 1.138 236 L CA 0.625 55.352 54.840 -0.189 0.000 0.832 236 L CB 0.774 42.728 42.059 -0.175 0.000 1.124 236 L HN 0.788 nan 8.230 nan 0.000 0.454 237 A N 4.058 126.652 122.820 -0.378 0.000 2.527 237 A HA 0.827 5.147 4.320 -0.001 0.000 0.293 237 A C -1.553 175.738 177.584 -0.488 0.000 1.117 237 A CA -0.524 51.328 52.037 -0.309 0.000 0.723 237 A CB 0.917 19.767 19.000 -0.249 0.000 1.313 237 A HN 0.564 nan 8.150 nan 0.000 0.411 238 F N 0.448 120.451 119.950 0.089 0.000 2.551 238 F HA 0.382 4.909 4.527 -0.001 0.000 0.316 238 F C 0.394 176.320 175.800 0.211 0.000 1.089 238 F CA -0.383 57.689 58.000 0.120 0.000 0.915 238 F CB 2.023 41.058 39.000 0.058 0.000 1.186 238 F HN 0.565 nan 8.300 nan 0.000 0.456 239 E N 3.036 123.445 120.200 0.348 0.000 2.366 239 E HA 0.119 4.468 4.350 -0.001 0.000 0.266 239 E C 0.705 177.350 176.600 0.075 0.000 1.015 239 E CA -0.210 56.273 56.400 0.139 0.000 0.906 239 E CB 0.895 30.651 29.700 0.094 0.000 0.979 239 E HN 0.625 nan 8.360 nan 0.000 0.443 240 R N 2.700 123.182 120.500 -0.029 0.000 2.103 240 R HA -0.211 4.128 4.340 -0.001 0.000 0.242 240 R C 1.626 177.917 176.300 -0.016 0.000 1.142 240 R CA 1.727 57.816 56.100 -0.019 0.000 0.960 240 R CB -0.091 30.173 30.300 -0.059 0.000 0.858 240 R HN 0.406 nan 8.270 nan 0.000 0.439 241 K N -0.544 119.838 120.400 -0.029 0.000 2.020 241 K HA -0.035 4.285 4.320 -0.001 0.000 0.206 241 K C 2.181 178.782 176.600 0.002 0.000 1.038 241 K CA 1.731 58.007 56.287 -0.019 0.000 0.947 241 K CB -0.229 32.254 32.500 -0.028 0.000 0.744 241 K HN 0.230 nan 8.250 nan 0.000 0.442 242 T N -1.445 113.119 114.554 0.016 0.000 3.085 242 T HA -0.059 4.290 4.350 -0.001 0.000 0.263 242 T C 1.205 175.941 174.700 0.060 0.000 1.127 242 T CA 0.373 62.493 62.100 0.034 0.000 1.103 242 T CB -0.765 68.128 68.868 0.040 0.000 0.921 242 T HN 0.382 nan 8.240 nan 0.000 0.510 243 C N 1.870 121.222 119.300 0.086 0.000 4.056 243 C HA -0.136 4.323 4.460 -0.001 0.000 0.302 243 C C 0.214 175.347 174.990 0.237 0.000 1.356 243 C CA 0.232 59.335 59.018 0.142 0.000 2.074 243 C CB -2.462 25.297 27.740 0.030 0.000 1.328 243 C HN 0.801 nan 8.230 nan 0.000 0.684 244 K N 1.391 121.935 120.400 0.240 0.000 2.182 244 K HA 0.531 4.850 4.320 -0.001 0.000 0.262 244 K C 0.148 176.844 176.600 0.160 0.000 0.957 244 K CA -0.630 55.772 56.287 0.192 0.000 0.842 244 K CB 0.727 33.297 32.500 0.117 0.000 1.099 244 K HN 0.560 nan 8.250 nan 0.000 0.438 245 K N 2.101 122.534 120.400 0.055 0.000 2.448 245 K HA 0.126 4.446 4.320 -0.001 0.000 0.278 245 K C -0.179 176.329 176.600 -0.154 0.000 1.009 245 K CA -0.376 55.766 56.287 -0.242 0.000 0.995 245 K CB 0.736 33.114 32.500 -0.203 0.000 0.917 245 K HN 0.417 nan 8.250 nan 0.000 0.481 246 V N -1.705 118.070 119.914 -0.232 0.000 3.130 246 V HA 0.854 4.973 4.120 -0.001 0.000 0.310 246 V C -0.961 175.013 176.094 -0.199 0.000 1.158 246 V CA -1.300 60.908 62.300 -0.153 0.000 1.029 246 V CB 1.850 33.609 31.823 -0.107 0.000 1.057 246 V HN 0.787 nan 8.190 nan 0.000 0.436 247 A N 2.046 124.781 122.820 -0.142 0.000 2.340 247 A HA 0.943 5.262 4.320 -0.001 0.000 0.331 247 A C -0.677 176.837 177.584 -0.116 0.000 1.140 247 A CA -0.766 51.195 52.037 -0.125 0.000 0.801 247 A CB 0.988 19.938 19.000 -0.083 0.000 1.234 247 A HN 0.945 nan 8.150 nan 0.000 0.469 248 I N 1.818 122.330 120.570 -0.097 0.000 2.468 248 I HA 0.447 4.616 4.170 -0.001 0.000 0.284 248 I C 0.786 176.906 176.117 0.004 0.000 1.038 248 I CA -0.589 60.682 61.300 -0.050 0.000 1.083 248 I CB 1.564 39.517 38.000 -0.078 0.000 1.223 248 I HN 0.874 nan 8.210 nan 0.000 0.443 249 R N 6.544 127.057 120.500 0.022 0.000 2.438 249 R HA 0.754 5.093 4.340 -0.001 0.000 0.287 249 R C -0.788 175.526 176.300 0.023 0.000 1.077 249 R CA 0.122 56.234 56.100 0.021 0.000 1.034 249 R CB 0.205 30.515 30.300 0.016 0.000 0.993 249 R HN 0.663 nan 8.270 nan 0.000 0.459 250 I N 2.156 122.718 120.570 -0.013 0.000 2.509 250 I HA 0.434 4.604 4.170 -0.001 0.000 0.293 250 I C 0.078 176.161 176.117 -0.057 0.000 1.020 250 I CA -0.587 60.644 61.300 -0.116 0.000 1.088 250 I CB 2.057 39.985 38.000 -0.120 0.000 1.267 250 I HN 0.568 nan 8.210 nan 0.000 0.430 251 I N 2.390 122.935 120.570 -0.041 0.000 4.300 251 I HA 0.307 4.476 4.170 -0.001 0.000 0.234 251 I C 0.647 176.785 176.117 0.036 0.000 1.037 251 I CA 0.696 62.028 61.300 0.052 0.000 1.620 251 I CB 0.165 38.264 38.000 0.165 0.000 1.514 251 I HN 0.849 nan 8.210 nan 0.000 0.462 252 S N -1.229 114.499 115.700 0.047 0.000 2.615 252 S HA 0.287 4.756 4.470 -0.001 0.000 0.272 252 S C -1.189 173.400 174.600 -0.018 0.000 1.112 252 S CA -1.162 57.042 58.200 0.006 0.000 0.985 252 S CB 0.274 63.489 63.200 0.026 0.000 1.205 252 S HN 0.176 nan 8.310 nan 0.000 0.469 269 N N 0.628 119.352 118.700 0.039 0.000 2.290 269 N HA -0.001 4.739 4.740 -0.001 0.000 0.179 269 N C 0.851 176.346 175.510 -0.025 0.000 1.016 269 N CA 0.758 53.811 53.050 0.006 0.000 0.871 269 N CB 0.420 38.905 38.487 -0.003 0.000 0.987 269 N HN 0.087 nan 8.380 nan 0.000 0.431 270 V N 1.694 121.589 119.914 -0.032 0.000 2.159 270 V HA 0.090 4.209 4.120 -0.001 0.000 0.296 270 V C 1.057 177.047 176.094 -0.175 0.000 1.762 270 V CA 0.533 62.775 62.300 -0.097 0.000 1.708 270 V CB -0.475 31.291 31.823 -0.095 0.000 1.484 270 V HN 0.344 nan 8.190 nan 0.000 0.512 271 E N 0.343 120.462 120.200 -0.136 0.000 2.583 271 E HA -0.011 4.339 4.350 -0.001 0.000 0.204 271 E C 1.685 178.152 176.600 -0.221 0.000 0.860 271 E CA 0.818 57.121 56.400 -0.160 0.000 1.473 271 E CB 0.885 30.610 29.700 0.041 0.000 1.469 271 E HN 0.561 nan 8.360 nan 0.000 0.788 272 T N 1.129 115.601 114.554 -0.137 0.000 3.067 272 T HA 0.025 4.375 4.350 -0.001 0.000 0.261 272 T C 1.470 176.081 174.700 -0.147 0.000 1.110 272 T CA 0.660 62.681 62.100 -0.132 0.000 1.113 272 T CB 0.194 69.017 68.868 -0.076 0.000 0.917 272 T HN 0.172 nan 8.240 nan 0.000 0.499 273 E N 0.881 120.990 120.200 -0.152 0.000 2.204 273 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 273 E C 1.637 178.135 176.600 -0.171 0.000 0.990 273 E CA 0.735 57.050 56.400 -0.141 0.000 0.821 273 E CB 0.004 29.628 29.700 -0.126 0.000 0.750 273 E HN 0.324 nan 8.360 nan 0.000 0.477 274 I N 1.403 121.814 120.570 -0.265 0.000 2.286 274 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 274 I C 2.234 178.200 176.117 -0.253 0.000 1.104 274 I CA 0.969 62.074 61.300 -0.326 0.000 1.397 274 I CB -1.223 36.367 38.000 -0.684 0.000 1.072 274 I HN 0.133 nan 8.210 nan 0.000 0.417 275 E N 1.104 121.157 120.200 -0.245 0.000 2.070 275 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 275 E C 2.328 178.869 176.600 -0.099 0.000 1.004 275 E CA 1.339 57.647 56.400 -0.153 0.000 0.805 275 E CB -0.299 29.327 29.700 -0.123 0.000 0.744 275 E HN 0.509 nan 8.360 nan 0.000 0.451 276 I N 0.745 121.255 120.570 -0.100 0.000 2.361 276 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 276 I C 2.403 178.482 176.117 -0.063 0.000 1.133 276 I CA 0.769 62.022 61.300 -0.079 0.000 1.413 276 I CB -0.237 37.710 38.000 -0.089 0.000 1.073 276 I HN 0.022 nan 8.210 nan 0.000 0.424 277 L N 0.421 121.607 121.223 -0.062 0.000 2.156 277 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 277 L C 2.537 179.413 176.870 0.011 0.000 1.095 277 L CA 1.089 55.920 54.840 -0.015 0.000 0.770 277 L CB -0.455 41.611 42.059 0.012 0.000 0.914 277 L HN 0.189 nan 8.230 nan 0.000 0.439 278 K N 0.107 120.497 120.400 -0.017 0.000 2.228 278 K HA -0.107 4.212 4.320 -0.001 0.000 0.202 278 K C 1.998 178.607 176.600 0.015 0.000 1.051 278 K CA 0.651 56.939 56.287 0.002 0.000 0.960 278 K CB 0.274 32.763 32.500 -0.020 0.000 0.743 278 K HN 0.089 nan 8.250 nan 0.000 0.458 279 K N 0.790 121.193 120.400 0.005 0.000 2.148 279 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 279 K C 0.644 177.281 176.600 0.061 0.000 1.050 279 K CA 0.433 56.731 56.287 0.019 0.000 0.942 279 K CB -0.244 32.254 32.500 -0.003 0.000 0.724 279 K HN 0.203 nan 8.250 nan 0.000 0.446 280 L N 2.712 123.981 121.223 0.077 0.000 2.584 280 L HA -0.065 4.274 4.340 -0.001 0.000 0.272 280 L C 0.254 177.229 176.870 0.175 0.000 1.195 280 L CA 0.016 54.961 54.840 0.174 0.000 0.920 280 L CB -0.269 41.884 42.059 0.156 0.000 1.173 280 L HN 0.025 nan 8.230 nan 0.000 0.489 281 N N 2.968 121.809 118.700 0.236 0.000 2.617 281 N HA 0.265 5.004 4.740 -0.001 0.000 0.263 281 N C -1.350 174.081 175.510 -0.131 0.000 1.074 281 N CA -0.353 52.740 53.050 0.072 0.000 0.841 281 N CB 0.504 39.030 38.487 0.065 0.000 1.221 281 N HN 0.480 nan 8.380 nan 0.000 0.529 282 H N 3.548 122.393 119.070 -0.375 0.000 2.954 282 H HA 0.349 4.905 4.556 -0.001 0.000 0.361 282 H C -2.240 172.938 175.328 -0.249 0.000 1.122 282 H CA -1.483 54.218 56.048 -0.578 0.000 1.217 282 H CB 2.763 31.786 29.762 -1.232 0.000 1.776 282 H HN 0.283 nan 8.280 nan 0.000 0.533 283 P HA -0.064 nan 4.420 nan 0.000 0.222 283 P C 0.726 178.117 177.300 0.152 0.000 1.147 283 P CA 0.753 63.841 63.100 -0.020 0.000 0.790 283 P CB 0.181 31.822 31.700 -0.097 0.000 0.780 284 C N -0.008 119.514 119.300 0.371 0.000 2.589 284 C HA 0.422 4.882 4.460 -0.001 0.000 0.307 284 C C 0.983 176.022 174.990 0.082 0.000 1.328 284 C CA -0.297 58.840 59.018 0.198 0.000 1.742 284 C CB -1.725 26.108 27.740 0.155 0.000 2.037 284 C HN 0.129 nan 8.230 nan 0.000 0.592 285 I N 0.779 121.408 120.570 0.099 0.000 2.533 285 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 285 I C -0.344 175.827 176.117 0.091 0.000 1.056 285 I CA -0.544 60.812 61.300 0.093 0.000 1.057 285 I CB 1.468 39.521 38.000 0.088 0.000 1.240 285 I HN -0.108 nan 8.210 nan 0.000 0.423 286 I N 6.566 127.190 120.570 0.090 0.000 2.742 286 I HA -0.030 4.139 4.170 -0.001 0.000 0.287 286 I C 0.403 176.567 176.117 0.078 0.000 1.186 286 I CA 0.312 61.647 61.300 0.059 0.000 1.417 286 I CB -0.028 37.984 38.000 0.020 0.000 1.377 286 I HN 0.372 nan 8.210 nan 0.000 0.556 287 K N 7.514 127.947 120.400 0.055 0.000 2.249 287 K HA 0.370 4.689 4.320 -0.001 0.000 0.280 287 K C -0.071 176.562 176.600 0.055 0.000 1.033 287 K CA -0.523 55.798 56.287 0.057 0.000 0.946 287 K CB 1.181 33.707 32.500 0.043 0.000 1.005 287 K HN 0.442 nan 8.250 nan 0.000 0.469 288 I N 3.718 124.325 120.570 0.061 0.000 2.243 288 I HA 0.017 4.187 4.170 -0.001 0.000 0.297 288 I C 1.653 177.806 176.117 0.059 0.000 1.161 288 I CA 0.011 61.346 61.300 0.058 0.000 1.298 288 I CB 0.251 38.283 38.000 0.054 0.000 1.475 288 I HN 0.494 nan 8.210 nan 0.000 0.561 289 K N 3.273 123.710 120.400 0.062 0.000 2.147 289 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 289 K C 0.636 177.292 176.600 0.092 0.000 1.049 289 K CA 1.084 57.417 56.287 0.076 0.000 0.936 289 K CB 0.219 32.770 32.500 0.085 0.000 0.722 289 K HN 0.529 nan 8.250 nan 0.000 0.446 290 N N -1.677 117.077 118.700 0.090 0.000 3.043 290 N HA 0.127 4.866 4.740 -0.001 0.000 0.243 290 N C -2.216 173.337 175.510 0.071 0.000 1.347 290 N CA -0.612 52.472 53.050 0.057 0.000 0.896 290 N CB 1.016 39.579 38.487 0.127 0.000 1.501 290 N HN -0.079 nan 8.380 nan 0.000 0.504 291 F N 2.043 121.833 119.950 -0.267 0.000 2.561 291 F HA 0.722 5.248 4.527 -0.001 0.000 0.313 291 F C -1.813 173.747 175.800 -0.401 0.000 1.126 291 F CA -0.658 57.235 58.000 -0.178 0.000 0.918 291 F CB 0.943 39.899 39.000 -0.074 0.000 1.199 291 F HN 0.340 nan 8.300 nan 0.000 0.444 292 F N 4.711 124.245 119.950 -0.693 0.000 2.539 292 F HA 0.275 4.801 4.527 -0.001 0.000 0.328 292 F C -0.628 174.803 175.800 -0.615 0.000 1.148 292 F CA -0.831 56.870 58.000 -0.498 0.000 0.940 292 F CB 1.419 40.346 39.000 -0.121 0.000 1.194 292 F HN 0.353 nan 8.300 nan 0.000 0.438 293 D N 2.899 123.087 120.400 -0.354 0.000 2.427 293 D HA 0.567 5.206 4.640 -0.001 0.000 0.226 293 D C -0.003 176.323 176.300 0.043 0.000 1.076 293 D CA 0.112 54.060 54.000 -0.086 0.000 0.849 293 D CB 1.737 42.629 40.800 0.153 0.000 1.052 293 D HN 0.627 nan 8.370 nan 0.000 0.515 294 A N 3.787 126.657 122.820 0.082 0.000 1.964 294 A HA 0.233 4.552 4.320 -0.001 0.000 0.198 294 A C 1.274 178.874 177.584 0.027 0.000 1.599 294 A CA 0.648 52.738 52.037 0.089 0.000 0.968 294 A CB 0.292 19.379 19.000 0.146 0.000 1.029 294 A HN 0.530 nan 8.150 nan 0.000 0.508 295 E N -2.792 117.406 120.200 -0.002 0.000 2.267 295 E HA 0.014 4.363 4.350 -0.001 0.000 0.186 295 E C -0.445 176.056 176.600 -0.164 0.000 0.954 295 E CA 0.613 56.972 56.400 -0.068 0.000 1.414 295 E CB 0.052 29.758 29.700 0.010 0.000 2.698 295 E HN 0.163 nan 8.360 nan 0.000 0.927 296 D N -0.533 119.743 120.400 -0.207 0.000 2.486 296 D HA 0.128 4.767 4.640 -0.001 0.000 0.243 296 D C -0.899 175.200 176.300 -0.334 0.000 1.146 296 D CA 0.123 53.931 54.000 -0.319 0.000 0.821 296 D CB 0.732 41.314 40.800 -0.363 0.000 1.201 296 D HN 0.027 nan 8.370 nan 0.000 0.525 297 Y N 0.057 120.219 120.300 -0.230 0.000 2.656 297 Y HA -0.271 4.279 4.550 -0.001 0.000 0.032 297 Y C -1.156 174.540 175.900 -0.339 0.000 1.862 297 Y CA -0.409 57.604 58.100 -0.144 0.000 1.309 297 Y CB -2.066 36.419 38.460 0.040 0.000 1.965 297 Y HN -0.007 nan 8.280 nan 0.000 0.275 298 Y N 3.796 124.165 120.300 0.115 0.000 2.376 298 Y HA 0.630 5.180 4.550 -0.001 0.000 0.326 298 Y C 0.282 176.264 175.900 0.136 0.000 0.970 298 Y CA -0.971 57.200 58.100 0.118 0.000 1.248 298 Y CB 0.985 39.513 38.460 0.114 0.000 1.117 298 Y HN 0.361 nan 8.280 nan 0.000 0.476 299 I N 4.447 125.170 120.570 0.256 0.000 2.306 299 I HA 0.285 4.454 4.170 -0.001 0.000 0.288 299 I C -0.519 175.676 176.117 0.130 0.000 1.036 299 I CA -0.872 60.575 61.300 0.246 0.000 1.221 299 I CB 0.798 38.923 38.000 0.209 0.000 1.385 299 I HN 0.238 nan 8.210 nan 0.000 0.472 300 V N 7.798 127.774 119.914 0.103 0.000 2.488 300 V HA 0.314 4.433 4.120 -0.001 0.000 0.277 300 V C 0.320 176.421 176.094 0.011 0.000 1.046 300 V CA -0.068 62.224 62.300 -0.013 0.000 0.986 300 V CB 0.871 32.642 31.823 -0.086 0.000 0.989 300 V HN 0.514 nan 8.190 nan 0.000 0.475 301 L N 2.856 124.066 121.223 -0.020 0.000 2.256 301 L HA 0.506 4.845 4.340 -0.001 0.000 0.261 301 L C 1.327 178.187 176.870 -0.017 0.000 1.022 301 L CA -0.536 54.301 54.840 -0.005 0.000 0.828 301 L CB 1.592 43.644 42.059 -0.011 0.000 1.374 301 L HN 0.497 nan 8.230 nan 0.000 0.436 302 E N 0.403 120.599 120.200 -0.005 0.000 2.107 302 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 302 E C -0.159 176.430 176.600 -0.018 0.000 0.982 302 E CA 0.313 56.712 56.400 -0.001 0.000 0.809 302 E CB 0.368 30.074 29.700 0.010 0.000 0.756 302 E HN 0.394 nan 8.360 nan 0.000 0.459 303 L N 1.195 122.399 121.223 -0.032 0.000 2.648 303 L HA -0.158 4.181 4.340 -0.001 0.000 0.643 303 L C -1.355 175.499 176.870 -0.027 0.000 1.007 303 L CA 0.415 55.230 54.840 -0.043 0.000 1.346 303 L CB -0.738 41.279 42.059 -0.071 0.000 1.929 303 L HN 0.136 nan 8.230 nan 0.000 0.915 304 M N 3.755 123.341 119.600 -0.024 0.000 2.146 304 M HA 0.206 4.686 4.480 -0.001 0.000 0.357 304 M C 1.473 177.766 176.300 -0.012 0.000 1.261 304 M CA 0.092 55.383 55.300 -0.016 0.000 1.106 304 M CB 0.883 33.471 32.600 -0.020 0.000 1.612 304 M HN 0.466 nan 8.290 nan 0.000 0.470 305 E N 1.966 122.164 120.200 -0.004 0.000 2.338 305 E HA -0.012 4.338 4.350 -0.001 0.000 0.197 305 E C 1.431 178.035 176.600 0.008 0.000 1.007 305 E CA 1.137 57.540 56.400 0.005 0.000 0.849 305 E CB 0.086 29.794 29.700 0.014 0.000 0.774 305 E HN 0.941 nan 8.360 nan 0.000 0.506 306 G N -1.174 107.627 108.800 0.002 0.000 3.393 306 G HA2 0.436 4.395 3.960 -0.001 0.000 0.255 306 G HA3 0.436 4.395 3.960 -0.001 0.000 0.255 306 G C 0.678 175.582 174.900 0.006 0.000 1.097 306 G CA 0.081 45.185 45.100 0.006 0.000 0.780 306 G HN 0.503 nan 8.290 nan 0.000 0.540 307 G N 0.519 109.323 108.800 0.005 0.000 2.601 307 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.252 307 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.252 307 G C -0.227 174.683 174.900 0.016 0.000 1.294 307 G CA -0.253 44.856 45.100 0.016 0.000 0.912 307 G HN 0.499 nan 8.290 nan 0.000 0.574 308 E N 0.022 120.253 120.200 0.051 0.000 2.301 308 E HA 0.361 4.710 4.350 -0.001 0.000 0.275 308 E C 1.396 178.044 176.600 0.080 0.000 1.030 308 E CA -0.690 55.753 56.400 0.072 0.000 0.852 308 E CB 1.446 31.230 29.700 0.140 0.000 1.060 308 E HN 0.427 nan 8.360 nan 0.000 0.401 309 L N 3.963 125.219 121.223 0.055 0.000 2.353 309 L HA -0.151 4.189 4.340 -0.001 0.000 0.220 309 L C 1.600 178.547 176.870 0.128 0.000 1.133 309 L CA 1.500 56.376 54.840 0.059 0.000 0.798 309 L CB -0.449 41.628 42.059 0.030 0.000 0.922 309 L HN 0.695 nan 8.230 nan 0.000 0.445 310 F N 1.610 121.573 119.950 0.022 0.000 2.102 310 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 310 F C 2.174 178.000 175.800 0.043 0.000 1.105 310 F CA 2.000 60.024 58.000 0.041 0.000 1.239 310 F CB -0.346 38.675 39.000 0.035 0.000 0.991 310 F HN 0.205 nan 8.300 nan 0.000 0.474 311 D N 0.166 120.543 120.400 -0.038 0.000 2.263 311 D HA -0.176 4.463 4.640 -0.001 0.000 0.208 311 D C 1.931 178.153 176.300 -0.130 0.000 0.971 311 D CA 0.995 54.911 54.000 -0.140 0.000 0.867 311 D CB -0.238 40.575 40.800 0.022 0.000 0.929 311 D HN 0.280 nan 8.370 nan 0.000 0.492 312 K N 0.473 120.837 120.400 -0.060 0.000 2.296 312 K HA -0.042 4.278 4.320 -0.001 0.000 0.200 312 K C 1.717 178.289 176.600 -0.046 0.000 1.048 312 K CA 0.319 56.598 56.287 -0.013 0.000 0.966 312 K CB 0.393 32.937 32.500 0.072 0.000 0.754 312 K HN 0.107 nan 8.250 nan 0.000 0.466 313 V N -2.742 117.109 119.914 -0.104 0.000 3.528 313 V HA 0.274 4.393 4.120 -0.001 0.000 0.294 313 V C 0.737 176.726 176.094 -0.176 0.000 1.404 313 V CA -0.643 61.597 62.300 -0.100 0.000 1.065 313 V CB 0.237 32.038 31.823 -0.035 0.000 0.904 313 V HN -0.116 nan 8.190 nan 0.000 0.435 314 V N 2.793 122.510 119.914 -0.328 0.000 2.872 314 V HA 0.534 4.654 4.120 -0.001 0.000 0.307 314 V C 1.434 177.428 176.094 -0.168 0.000 1.072 314 V CA 1.658 63.739 62.300 -0.364 0.000 1.148 314 V CB 0.555 32.028 31.823 -0.583 0.000 0.954 314 V HN 1.229 nan 8.190 nan 0.000 0.490 315 G N 5.147 113.884 108.800 -0.104 0.000 2.165 315 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.226 315 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.226 315 G C 0.322 175.202 174.900 -0.033 0.000 1.035 315 G CA 0.313 45.382 45.100 -0.052 0.000 0.744 315 G HN 1.251 nan 8.290 nan 0.000 0.501 316 N N -1.431 117.258 118.700 -0.019 0.000 2.713 316 N HA -0.178 4.562 4.740 -0.001 0.000 0.251 316 N C 0.785 176.286 175.510 -0.016 0.000 1.117 316 N CA 2.131 55.184 53.050 0.007 0.000 0.770 316 N CB -0.809 37.687 38.487 0.015 0.000 1.137 316 N HN 1.212 nan 8.380 nan 0.000 0.566 317 K N 0.613 120.990 120.400 -0.039 0.000 2.118 317 K HA 0.440 4.759 4.320 -0.001 0.000 0.267 317 K C 0.580 177.142 176.600 -0.063 0.000 0.991 317 K CA -0.787 55.470 56.287 -0.051 0.000 0.916 317 K CB 1.769 34.239 32.500 -0.050 0.000 1.041 317 K HN 0.133 nan 8.250 nan 0.000 0.455 318 R N 2.973 123.424 120.500 -0.083 0.000 2.758 318 R HA 0.424 4.763 4.340 -0.001 0.000 0.265 318 R C -0.838 175.410 176.300 -0.088 0.000 1.016 318 R CA -0.846 55.189 56.100 -0.109 0.000 1.040 318 R CB 0.607 30.801 30.300 -0.177 0.000 1.152 318 R HN 0.618 nan 8.270 nan 0.000 0.503 319 L N 1.324 122.497 121.223 -0.084 0.000 2.379 319 L HA 0.368 4.707 4.340 -0.001 0.000 0.269 319 L C 0.841 177.658 176.870 -0.087 0.000 1.084 319 L CA -0.769 54.031 54.840 -0.067 0.000 0.802 319 L CB 1.040 43.073 42.059 -0.043 0.000 1.175 319 L HN 0.588 nan 8.230 nan 0.000 0.448 320 K N 1.615 121.966 120.400 -0.081 0.000 2.530 320 K HA -0.140 4.180 4.320 -0.001 0.000 0.280 320 K C 1.017 177.579 176.600 -0.063 0.000 1.004 320 K CA 0.442 56.685 56.287 -0.074 0.000 1.071 320 K CB 0.482 32.936 32.500 -0.077 0.000 0.876 320 K HN 0.614 nan 8.250 nan 0.000 0.487 321 E N 2.995 123.181 120.200 -0.023 0.000 2.110 321 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 321 E C 1.614 178.258 176.600 0.074 0.000 0.988 321 E CA 1.326 57.770 56.400 0.073 0.000 0.804 321 E CB 0.058 29.828 29.700 0.116 0.000 0.745 321 E HN 0.749 nan 8.360 nan 0.000 0.458 322 A N 0.307 123.113 122.820 -0.023 0.000 1.883 322 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 322 A C 2.374 179.864 177.584 -0.156 0.000 1.186 322 A CA 2.172 54.151 52.037 -0.097 0.000 0.624 322 A CB -0.994 17.954 19.000 -0.087 0.000 0.822 322 A HN 0.336 nan 8.150 nan 0.000 0.444 323 T N -0.703 113.737 114.554 -0.190 0.000 2.746 323 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 323 T C 1.919 176.346 174.700 -0.455 0.000 1.039 323 T CA 1.457 63.323 62.100 -0.390 0.000 1.142 323 T CB -0.800 67.814 68.868 -0.423 0.000 0.866 323 T HN 0.571 nan 8.240 nan 0.000 0.444 324 C N 1.366 120.561 119.300 -0.175 0.000 2.393 324 C HA -0.098 4.362 4.460 -0.001 0.000 0.276 324 C C 2.776 177.875 174.990 0.182 0.000 1.215 324 C CA 0.716 59.771 59.018 0.061 0.000 1.743 324 C CB -0.829 27.032 27.740 0.203 0.000 2.044 324 C HN 0.577 nan 8.230 nan 0.000 0.464 325 K N 0.260 120.666 120.400 0.009 0.000 2.020 325 K HA -0.185 4.135 4.320 -0.001 0.000 0.212 325 K C 2.112 178.652 176.600 -0.100 0.000 1.050 325 K CA 1.328 57.384 56.287 -0.385 0.000 0.929 325 K CB -0.462 31.514 32.500 -0.874 0.000 0.714 325 K HN 0.406 nan 8.250 nan 0.000 0.443 326 L N 0.722 121.879 121.223 -0.111 0.000 2.012 326 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 326 L C 2.000 179.004 176.870 0.224 0.000 1.073 326 L CA 1.931 56.773 54.840 0.003 0.000 0.748 326 L CB -0.746 41.293 42.059 -0.032 0.000 0.891 326 L HN 0.421 nan 8.230 nan 0.000 0.431 327 Y N -2.096 118.273 120.300 0.116 0.000 2.220 327 Y HA -0.299 4.251 4.550 -0.001 0.000 0.291 327 Y C 2.509 178.498 175.900 0.148 0.000 1.129 327 Y CA 0.671 58.847 58.100 0.126 0.000 1.161 327 Y CB -0.275 38.266 38.460 0.135 0.000 0.997 327 Y HN 0.117 nan 8.280 nan 0.000 0.522 328 F N -0.061 120.037 119.950 0.247 0.000 2.186 328 F HA -0.259 4.267 4.527 -0.001 0.000 0.299 328 F C 2.395 178.276 175.800 0.135 0.000 1.090 328 F CA 0.946 59.067 58.000 0.201 0.000 1.307 328 F CB -0.731 38.456 39.000 0.311 0.000 1.019 328 F HN 0.053 nan 8.300 nan 0.000 0.489 329 Y N 1.193 121.506 120.300 0.022 0.000 2.070 329 Y HA -0.318 4.231 4.550 -0.001 0.000 0.280 329 Y C 2.513 178.249 175.900 -0.274 0.000 1.148 329 Y CA 2.372 60.384 58.100 -0.147 0.000 1.125 329 Y CB -0.845 37.495 38.460 -0.201 0.000 0.975 329 Y HN 0.156 nan 8.280 nan 0.000 0.492 330 Q N -0.365 119.329 119.800 -0.177 0.000 2.077 330 Q HA -0.287 4.052 4.340 -0.001 0.000 0.206 330 Q C 2.423 178.268 176.000 -0.258 0.000 0.989 330 Q CA 2.286 57.926 55.803 -0.271 0.000 0.853 330 Q CB -0.351 28.369 28.738 -0.031 0.000 0.907 330 Q HN 0.574 nan 8.270 nan 0.000 0.418 331 M N 0.290 119.754 119.600 -0.227 0.000 2.082 331 M HA -0.242 4.238 4.480 -0.001 0.000 0.258 331 M C 2.200 178.262 176.300 -0.396 0.000 1.069 331 M CA 1.544 56.671 55.300 -0.289 0.000 1.102 331 M CB -0.309 32.106 32.600 -0.308 0.000 1.336 331 M HN 0.230 nan 8.290 nan 0.000 0.404 332 L N -0.194 120.711 121.223 -0.530 0.000 2.012 332 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 332 L C 2.369 179.027 176.870 -0.353 0.000 1.073 332 L CA 1.267 55.837 54.840 -0.450 0.000 0.748 332 L CB -0.611 41.200 42.059 -0.413 0.000 0.891 332 L HN 0.367 nan 8.230 nan 0.000 0.431 333 L N -0.667 120.311 121.223 -0.407 0.000 1.989 333 L HA -0.272 4.067 4.340 -0.001 0.000 0.211 333 L C 2.903 179.605 176.870 -0.279 0.000 1.071 333 L CA 1.545 56.216 54.840 -0.282 0.000 0.749 333 L CB -0.961 40.935 42.059 -0.273 0.000 0.890 333 L HN 0.300 nan 8.230 nan 0.000 0.431 334 A N -0.120 122.480 122.820 -0.367 0.000 1.873 334 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 334 A C 2.324 179.712 177.584 -0.326 0.000 1.193 334 A CA 2.180 53.913 52.037 -0.508 0.000 0.629 334 A CB -1.002 17.825 19.000 -0.289 0.000 0.826 334 A HN 0.219 nan 8.150 nan 0.000 0.447 335 V N -0.033 119.705 119.914 -0.293 0.000 2.287 335 V HA -0.354 3.766 4.120 -0.001 0.000 0.248 335 V C 2.754 178.540 176.094 -0.513 0.000 1.053 335 V CA 2.477 64.555 62.300 -0.368 0.000 1.027 335 V CB -0.938 30.666 31.823 -0.366 0.000 0.646 335 V HN 0.788 nan 8.190 nan 0.000 0.447 336 Q N -0.813 118.785 119.800 -0.338 0.000 2.077 336 Q HA -0.299 4.041 4.340 -0.001 0.000 0.206 336 Q C 2.227 178.179 176.000 -0.079 0.000 0.989 336 Q CA 2.590 58.282 55.803 -0.185 0.000 0.853 336 Q CB -0.424 28.264 28.738 -0.083 0.000 0.907 336 Q HN 0.764 nan 8.270 nan 0.000 0.418 337 Y N 0.588 120.767 120.300 -0.201 0.000 2.128 337 Y HA -0.269 4.281 4.550 -0.001 0.000 0.284 337 Y C 1.802 177.633 175.900 -0.115 0.000 1.154 337 Y CA 1.887 59.916 58.100 -0.119 0.000 1.149 337 Y CB -0.309 38.032 38.460 -0.199 0.000 0.976 337 Y HN 0.140 nan 8.280 nan 0.000 0.505 338 L N -0.531 120.652 121.223 -0.066 0.000 2.013 338 L HA -0.352 3.987 4.340 -0.001 0.000 0.212 338 L C 2.504 179.323 176.870 -0.084 0.000 1.073 338 L CA 2.065 56.827 54.840 -0.130 0.000 0.753 338 L CB -0.853 41.147 42.059 -0.098 0.000 0.890 338 L HN 0.438 nan 8.230 nan 0.000 0.432 339 H N -0.295 118.707 119.070 -0.113 0.000 2.290 339 H HA -0.190 4.365 4.556 -0.001 0.000 0.298 339 H C 2.017 177.267 175.328 -0.130 0.000 1.087 339 H CA 1.395 57.386 56.048 -0.095 0.000 1.291 339 H CB 0.062 29.795 29.762 -0.048 0.000 1.369 339 H HN 0.488 nan 8.280 nan 0.000 0.492 340 E N 0.655 120.845 120.200 -0.016 0.000 2.516 340 E HA -0.072 4.277 4.350 -0.001 0.000 0.199 340 E C 0.456 176.944 176.600 -0.187 0.000 1.069 340 E CA 0.386 56.732 56.400 -0.090 0.000 0.876 340 E CB 0.012 29.669 29.700 -0.071 0.000 0.843 340 E HN 0.446 nan 8.360 nan 0.000 0.530 341 N N 0.789 119.329 118.700 -0.266 0.000 2.321 341 N HA 0.081 4.820 4.740 -0.001 0.000 0.242 341 N C 0.439 175.834 175.510 -0.191 0.000 1.141 341 N CA 0.554 53.434 53.050 -0.282 0.000 0.864 341 N CB 1.203 39.419 38.487 -0.452 0.000 1.100 341 N HN 0.386 nan 8.380 nan 0.000 0.510 342 G N 1.269 109.987 108.800 -0.137 0.000 2.203 342 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.263 342 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.263 342 G C 0.014 174.839 174.900 -0.125 0.000 1.012 342 G CA 0.154 45.184 45.100 -0.117 0.000 0.749 342 G HN 0.388 nan 8.290 nan 0.000 0.512 343 I N 0.388 120.885 120.570 -0.120 0.000 2.389 343 I HA 0.469 4.639 4.170 -0.001 0.000 0.288 343 I C 0.300 176.419 176.117 0.004 0.000 0.999 343 I CA -0.986 60.231 61.300 -0.139 0.000 1.129 343 I CB 1.574 39.395 38.000 -0.298 0.000 1.288 343 I HN -0.046 nan 8.210 nan 0.000 0.444 344 I N 5.631 126.206 120.570 0.008 0.000 2.321 344 I HA 0.148 4.317 4.170 -0.001 0.000 0.291 344 I C 1.394 177.613 176.117 0.170 0.000 0.998 344 I CA -0.367 61.013 61.300 0.134 0.000 1.227 344 I CB 1.103 39.138 38.000 0.059 0.000 1.368 344 I HN 0.674 nan 8.210 nan 0.000 0.466 345 H N 6.931 126.112 119.070 0.185 0.000 2.353 345 H HA -0.113 4.443 4.556 -0.001 0.000 0.300 345 H C 1.831 177.286 175.328 0.212 0.000 1.090 345 H CA 1.917 58.102 56.048 0.229 0.000 1.327 345 H CB 0.402 30.298 29.762 0.223 0.000 1.383 345 H HN 0.680 nan 8.280 nan 0.000 0.508 346 R N 0.495 121.234 120.500 0.398 0.000 3.769 346 R HA -0.209 4.131 4.340 -0.001 0.000 0.443 346 R C -0.871 175.608 176.300 0.297 0.000 0.647 346 R CA 1.768 58.059 56.100 0.319 0.000 1.563 346 R CB -1.804 28.683 30.300 0.312 0.000 2.174 346 R HN 0.519 nan 8.270 nan 0.000 0.403 347 D N 0.657 121.303 120.400 0.409 0.000 2.364 347 D HA 0.323 4.962 4.640 -0.001 0.000 0.251 347 D C -1.627 174.762 176.300 0.148 0.000 1.282 347 D CA -0.448 53.708 54.000 0.260 0.000 0.927 347 D CB 0.472 41.383 40.800 0.184 0.000 1.267 347 D HN 0.064 nan 8.370 nan 0.000 0.531 348 L N 3.878 125.045 121.223 -0.093 0.000 2.298 348 L HA 0.593 4.933 4.340 -0.001 0.000 0.284 348 L C -0.566 176.018 176.870 -0.476 0.000 1.013 348 L CA -0.211 54.398 54.840 -0.385 0.000 0.824 348 L CB 0.873 42.740 42.059 -0.321 0.000 1.221 348 L HN 0.431 nan 8.230 nan 0.000 0.418 349 K N 3.423 123.539 120.400 -0.474 0.000 2.556 349 K HA 0.595 4.914 4.320 -0.001 0.000 0.274 349 K C -2.699 173.759 176.600 -0.238 0.000 0.966 349 K CA -1.703 54.214 56.287 -0.617 0.000 0.865 349 K CB 1.198 33.135 32.500 -0.939 0.000 1.444 349 K HN -0.006 nan 8.250 nan 0.000 0.433 350 P HA -0.310 nan 4.420 nan 0.000 0.219 350 P C 0.757 178.114 177.300 0.094 0.000 1.153 350 P CA 1.820 64.984 63.100 0.108 0.000 0.865 350 P CB 0.071 31.956 31.700 0.309 0.000 0.788 351 E N -1.235 118.972 120.200 0.012 0.000 2.435 351 E HA -0.063 4.287 4.350 -0.001 0.000 0.195 351 E C 1.080 177.642 176.600 -0.063 0.000 1.029 351 E CA 0.732 57.114 56.400 -0.031 0.000 0.865 351 E CB -1.136 28.446 29.700 -0.196 0.000 0.833 351 E HN 0.426 nan 8.360 nan 0.000 0.510 352 N N 0.515 119.158 118.700 -0.094 0.000 2.424 352 N HA 0.033 4.772 4.740 -0.001 0.000 0.178 352 N C -0.274 175.183 175.510 -0.088 0.000 1.060 352 N CA -0.010 52.982 53.050 -0.098 0.000 0.901 352 N CB 0.760 39.170 38.487 -0.129 0.000 0.979 352 N HN -0.092 nan 8.380 nan 0.000 0.451 353 V N 2.679 122.548 119.914 -0.074 0.000 2.385 353 V HA 0.260 4.379 4.120 -0.001 0.000 0.269 353 V C -0.082 175.976 176.094 -0.061 0.000 1.043 353 V CA -0.282 61.976 62.300 -0.070 0.000 0.906 353 V CB 0.964 32.752 31.823 -0.058 0.000 0.995 353 V HN 0.141 nan 8.190 nan 0.000 0.467 354 L N 5.918 127.099 121.223 -0.069 0.000 2.334 354 L HA 0.644 4.983 4.340 -0.001 0.000 0.272 354 L C -0.528 176.282 176.870 -0.100 0.000 1.020 354 L CA -0.698 54.104 54.840 -0.064 0.000 0.812 354 L CB 1.791 43.822 42.059 -0.046 0.000 1.264 354 L HN 0.414 nan 8.230 nan 0.000 0.439 355 L N 0.649 121.814 121.223 -0.096 0.000 2.317 355 L HA 0.355 4.695 4.340 -0.001 0.000 0.281 355 L C 1.123 177.960 176.870 -0.054 0.000 1.024 355 L CA -0.452 54.314 54.840 -0.123 0.000 0.810 355 L CB 1.828 43.803 42.059 -0.140 0.000 1.240 355 L HN 0.757 nan 8.230 nan 0.000 0.427 356 S N 0.275 115.953 115.700 -0.037 0.000 2.428 356 S HA -0.025 4.444 4.470 -0.001 0.000 0.230 356 S C 0.779 175.382 174.600 0.006 0.000 1.014 356 S CA 0.546 58.742 58.200 -0.007 0.000 0.957 356 S CB -0.137 63.067 63.200 0.007 0.000 0.784 356 S HN 0.796 nan 8.310 nan 0.000 0.499 357 S N -0.909 114.799 115.700 0.012 0.000 2.688 357 S HA 0.532 5.002 4.470 -0.001 0.000 0.275 357 S C 0.051 174.670 174.600 0.031 0.000 1.175 357 S CA -0.721 57.493 58.200 0.023 0.000 0.818 357 S CB 1.098 64.316 63.200 0.030 0.000 1.157 357 S HN -0.063 nan 8.310 nan 0.000 0.482 358 Q N 0.743 120.563 119.800 0.034 0.000 2.224 358 Q HA 0.206 4.546 4.340 -0.001 0.000 0.203 358 Q C 0.035 176.066 176.000 0.052 0.000 0.970 358 Q CA 1.316 57.142 55.803 0.038 0.000 0.865 358 Q CB -0.382 28.375 28.738 0.031 0.000 0.922 358 Q HN 0.747 nan 8.270 nan 0.000 0.445 359 E N 0.077 120.310 120.200 0.054 0.000 2.415 359 E HA -0.078 4.272 4.350 -0.001 0.000 0.262 359 E C 0.434 177.095 176.600 0.103 0.000 1.038 359 E CA -0.060 56.378 56.400 0.064 0.000 0.921 359 E CB 0.577 30.310 29.700 0.055 0.000 0.950 359 E HN 0.232 nan 8.360 nan 0.000 0.438 360 E N 1.644 121.902 120.200 0.097 0.000 2.072 360 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 360 E C -0.254 176.451 176.600 0.175 0.000 0.985 360 E CA 0.720 57.199 56.400 0.132 0.000 0.801 360 E CB 0.310 30.040 29.700 0.050 0.000 0.750 360 E HN 0.391 nan 8.360 nan 0.000 0.452 361 D N 0.712 121.181 120.400 0.116 0.000 2.374 361 D HA 0.109 4.749 4.640 -0.001 0.000 0.240 361 D C -0.395 176.001 176.300 0.160 0.000 1.229 361 D CA 0.110 54.190 54.000 0.134 0.000 0.895 361 D CB 0.446 41.288 40.800 0.070 0.000 1.046 361 D HN 0.182 nan 8.370 nan 0.000 0.498 362 C N 0.863 120.308 119.300 0.240 0.000 3.332 362 C HA 0.597 5.056 4.460 -0.001 0.000 0.329 362 C C -0.548 174.543 174.990 0.169 0.000 1.434 362 C CA -1.155 57.959 59.018 0.159 0.000 1.314 362 C CB 0.347 28.149 27.740 0.103 0.000 1.664 362 C HN 0.435 nan 8.230 nan 0.000 0.457 363 L N 1.614 122.901 121.223 0.107 0.000 2.397 363 L HA 0.445 4.784 4.340 -0.001 0.000 0.271 363 L C -0.270 176.616 176.870 0.026 0.000 1.148 363 L CA -0.208 54.703 54.840 0.119 0.000 0.825 363 L CB 0.774 42.887 42.059 0.091 0.000 1.117 363 L HN 0.536 nan 8.230 nan 0.000 0.456 364 I N 3.277 123.863 120.570 0.028 0.000 2.412 364 I HA 0.342 4.511 4.170 -0.001 0.000 0.296 364 I C -0.143 175.965 176.117 -0.015 0.000 0.987 364 I CA -0.307 60.948 61.300 -0.075 0.000 1.180 364 I CB 1.411 39.343 38.000 -0.114 0.000 1.340 364 I HN 0.448 nan 8.210 nan 0.000 0.455 365 K N 6.553 126.930 120.400 -0.037 0.000 2.422 365 K HA 0.623 4.942 4.320 -0.001 0.000 0.251 365 K C -1.182 175.406 176.600 -0.020 0.000 0.933 365 K CA -0.711 55.572 56.287 -0.006 0.000 0.798 365 K CB 2.559 35.062 32.500 0.006 0.000 1.238 365 K HN 0.399 nan 8.250 nan 0.000 0.428 366 I N 2.060 122.634 120.570 0.008 0.000 2.428 366 I HA 0.302 4.471 4.170 -0.001 0.000 0.296 366 I C 0.104 176.222 176.117 0.002 0.000 0.985 366 I CA -0.259 61.050 61.300 0.014 0.000 1.260 366 I CB 1.839 39.877 38.000 0.063 0.000 1.389 366 I HN 0.669 nan 8.210 nan 0.000 0.484 367 T N 1.430 115.933 114.554 -0.085 0.000 2.742 367 T HA 0.381 4.731 4.350 -0.001 0.000 0.282 367 T C -1.327 173.102 174.700 -0.452 0.000 1.025 367 T CA -0.754 61.172 62.100 -0.290 0.000 1.020 367 T CB 1.299 70.053 68.868 -0.189 0.000 1.317 367 T HN 0.551 nan 8.240 nan 0.000 0.538 368 D N 0.699 120.713 120.400 -0.644 0.000 4.621 368 D HA -0.104 4.535 4.640 -0.001 0.000 0.241 368 D C -1.063 174.689 176.300 -0.914 0.000 1.065 368 D CA 0.739 54.408 54.000 -0.551 0.000 1.247 368 D CB -0.962 39.719 40.800 -0.197 0.000 0.793 368 D HN 0.438 nan 8.370 nan 0.000 0.391 389 T N 0.947 115.265 114.554 -0.394 0.000 2.665 389 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 389 T C 1.470 176.092 174.700 -0.130 0.000 1.035 389 T CA 1.929 63.851 62.100 -0.297 0.000 1.151 389 T CB -0.913 67.758 68.868 -0.329 0.000 0.862 389 T HN 0.328 nan 8.240 nan 0.000 0.438 390 Y N 1.047 121.468 120.300 0.203 0.000 2.897 390 Y HA 0.056 4.605 4.550 -0.001 0.000 0.301 390 Y C 0.916 177.024 175.900 0.346 0.000 1.166 390 Y CA -0.484 57.786 58.100 0.284 0.000 1.469 390 Y CB -1.042 37.527 38.460 0.181 0.000 0.973 390 Y HN 0.137 nan 8.280 nan 0.000 0.570 391 L N 1.473 122.866 121.223 0.283 0.000 2.410 391 L HA 0.289 4.629 4.340 -0.001 0.000 0.273 391 L C 0.714 177.518 176.870 -0.111 0.000 1.144 391 L CA -0.271 54.624 54.840 0.092 0.000 0.863 391 L CB -0.019 42.034 42.059 -0.010 0.000 1.140 391 L HN 0.251 nan 8.230 nan 0.000 0.463 392 A N 7.601 130.229 122.820 -0.320 0.000 2.425 392 A HA 0.369 4.688 4.320 -0.001 0.000 0.242 392 A C -1.510 175.610 177.584 -0.774 0.000 1.077 392 A CA -0.913 50.582 52.037 -0.904 0.000 0.781 392 A CB -0.162 18.544 19.000 -0.491 0.000 1.020 392 A HN 0.682 nan 8.150 nan 0.000 0.494 393 P HA -0.182 nan 4.420 nan 0.000 0.216 393 P C 1.326 178.406 177.300 -0.366 0.000 1.153 393 P CA 1.580 64.311 63.100 -0.616 0.000 0.848 393 P CB 0.057 31.394 31.700 -0.604 0.000 0.787 394 E N 0.127 120.134 120.200 -0.323 0.000 2.153 394 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 394 E C 1.203 177.691 176.600 -0.188 0.000 0.988 394 E CA 1.279 57.558 56.400 -0.202 0.000 0.811 394 E CB -1.197 28.412 29.700 -0.150 0.000 0.746 394 E HN 0.114 nan 8.360 nan 0.000 0.466 395 V N 1.583 121.362 119.914 -0.226 0.000 3.490 395 V HA 0.061 4.180 4.120 -0.001 0.000 0.315 395 V C 1.661 177.651 176.094 -0.174 0.000 1.284 395 V CA 0.429 62.612 62.300 -0.196 0.000 1.233 395 V CB -0.776 30.922 31.823 -0.209 0.000 1.101 395 V HN 0.207 nan 8.190 nan 0.000 0.425 396 L N -1.594 119.525 121.223 -0.173 0.000 2.694 396 L HA 0.255 4.594 4.340 -0.001 0.000 0.228 396 L C 1.008 177.810 176.870 -0.113 0.000 1.048 396 L CA 0.224 54.977 54.840 -0.144 0.000 0.887 396 L CB 0.428 42.386 42.059 -0.169 0.000 1.265 396 L HN 0.143 nan 8.230 nan 0.000 0.492 403 G N -1.535 107.284 108.800 0.032 0.000 2.237 403 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.153 403 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.153 403 G C -0.108 174.775 174.900 -0.028 0.000 1.039 403 G CA 0.450 45.537 45.100 -0.021 0.000 0.719 403 G HN 1.037 nan 8.290 nan 0.000 0.491 404 Y N 0.289 120.576 120.300 -0.023 0.000 2.719 404 Y HA 0.307 4.856 4.550 -0.001 0.000 0.251 404 Y C 1.318 177.203 175.900 -0.025 0.000 1.159 404 Y CA -0.456 57.634 58.100 -0.017 0.000 1.166 404 Y CB 0.331 38.781 38.460 -0.017 0.000 1.219 404 Y HN 0.425 nan 8.280 nan 0.000 0.551 405 N N 0.755 119.534 118.700 0.132 0.000 2.317 405 N HA -0.001 4.738 4.740 -0.001 0.000 0.245 405 N C 0.982 176.499 175.510 0.012 0.000 1.294 405 N CA -0.225 52.852 53.050 0.044 0.000 0.924 405 N CB 0.777 39.275 38.487 0.018 0.000 1.186 405 N HN 0.316 nan 8.380 nan 0.000 0.495 406 R N 0.843 121.284 120.500 -0.099 0.000 2.127 406 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 406 R C 1.856 178.164 176.300 0.013 0.000 1.134 406 R CA 1.410 57.373 56.100 -0.228 0.000 0.975 406 R CB -0.821 29.191 30.300 -0.480 0.000 0.865 406 R HN 0.609 nan 8.270 nan 0.000 0.447 407 A N 1.263 124.117 122.820 0.057 0.000 2.076 407 A HA -0.113 4.207 4.320 -0.001 0.000 0.220 407 A C 2.323 180.022 177.584 0.192 0.000 1.160 407 A CA 1.324 53.441 52.037 0.133 0.000 0.653 407 A CB -0.533 18.531 19.000 0.106 0.000 0.801 407 A HN 0.207 nan 8.150 nan 0.000 0.455 408 V N 0.103 120.114 119.914 0.162 0.000 2.407 408 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 408 V C 1.881 178.152 176.094 0.294 0.000 1.055 408 V CA 2.730 65.150 62.300 0.200 0.000 1.049 408 V CB -0.556 31.343 31.823 0.126 0.000 0.662 408 V HN 0.546 nan 8.190 nan 0.000 0.455 409 D N -0.644 119.923 120.400 0.278 0.000 2.144 409 D HA -0.126 4.514 4.640 -0.001 0.000 0.200 409 D C 2.181 178.635 176.300 0.257 0.000 0.978 409 D CA 1.668 55.837 54.000 0.282 0.000 0.833 409 D CB -0.373 40.647 40.800 0.368 0.000 0.961 409 D HN 0.564 nan 8.370 nan 0.000 0.470 410 C N 0.679 120.149 119.300 0.284 0.000 2.432 410 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 410 C C 2.537 177.697 174.990 0.283 0.000 1.249 410 C CA -0.054 59.125 59.018 0.268 0.000 1.725 410 C CB -1.144 26.761 27.740 0.275 0.000 2.028 410 C HN 0.531 nan 8.230 nan 0.000 0.477 411 W N 1.807 123.198 121.300 0.151 0.000 2.302 411 W HA -0.236 4.423 4.660 -0.001 0.000 0.320 411 W C 2.309 178.930 176.519 0.171 0.000 1.241 411 W CA 2.156 59.586 57.345 0.141 0.000 1.264 411 W CB -0.785 28.742 29.460 0.111 0.000 1.154 411 W HN 0.308 nan 8.180 nan 0.000 0.483 412 S N 1.312 117.177 115.700 0.276 0.000 2.359 412 S HA -0.215 4.255 4.470 -0.001 0.000 0.224 412 S C 1.956 176.620 174.600 0.107 0.000 1.035 412 S CA 1.841 60.158 58.200 0.196 0.000 1.018 412 S CB -0.780 62.549 63.200 0.215 0.000 0.876 412 S HN 0.288 nan 8.310 nan 0.000 0.448 413 L N 0.782 122.086 121.223 0.135 0.000 2.131 413 L HA -0.089 4.251 4.340 -0.001 0.000 0.210 413 L C 2.716 179.755 176.870 0.282 0.000 1.092 413 L CA 1.123 56.102 54.840 0.232 0.000 0.759 413 L CB -1.193 40.987 42.059 0.202 0.000 0.903 413 L HN 0.427 nan 8.230 nan 0.000 0.435 414 G N -0.147 108.704 108.800 0.085 0.000 2.446 414 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 414 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 414 G C 1.575 176.378 174.900 -0.162 0.000 1.168 414 G CA 0.986 46.025 45.100 -0.101 0.000 0.771 414 G HN 0.210 nan 8.290 nan 0.000 0.551 415 V N 1.185 120.968 119.914 -0.219 0.000 2.427 415 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 415 V C 2.775 178.922 176.094 0.088 0.000 1.051 415 V CA 1.414 63.631 62.300 -0.138 0.000 1.048 415 V CB -0.375 31.393 31.823 -0.091 0.000 0.666 415 V HN 0.402 nan 8.190 nan 0.000 0.456 416 I N -0.658 120.009 120.570 0.161 0.000 2.179 416 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 416 I C 2.442 178.644 176.117 0.141 0.000 1.088 416 I CA 1.483 62.903 61.300 0.200 0.000 1.357 416 I CB -0.367 37.755 38.000 0.203 0.000 1.051 416 I HN 0.255 nan 8.210 nan 0.000 0.409 417 L N 0.168 121.424 121.223 0.055 0.000 1.990 417 L HA -0.293 4.046 4.340 -0.001 0.000 0.213 417 L C 2.665 179.457 176.870 -0.130 0.000 1.072 417 L CA 1.940 56.654 54.840 -0.211 0.000 0.755 417 L CB -0.420 41.229 42.059 -0.683 0.000 0.889 417 L HN 0.200 nan 8.230 nan 0.000 0.432 418 F N 0.613 120.437 119.950 -0.210 0.000 2.065 418 F HA -0.334 4.193 4.527 -0.001 0.000 0.298 418 F C 2.317 177.997 175.800 -0.201 0.000 1.112 418 F CA 2.043 59.952 58.000 -0.150 0.000 1.212 418 F CB -0.126 38.730 39.000 -0.241 0.000 0.975 418 F HN -0.013 nan 8.300 nan 0.000 0.476 419 I N -0.837 119.850 120.570 0.195 0.000 2.286 419 I HA -0.371 3.798 4.170 -0.001 0.000 0.248 419 I C 2.546 178.636 176.117 -0.045 0.000 1.115 419 I CA 1.089 62.439 61.300 0.084 0.000 1.392 419 I CB -0.716 37.367 38.000 0.140 0.000 1.065 419 I HN 0.321 nan 8.210 nan 0.000 0.418 420 C N 0.489 119.768 119.300 -0.035 0.000 2.436 420 C HA -0.126 4.333 4.460 -0.001 0.000 0.277 420 C C 2.730 177.617 174.990 -0.171 0.000 1.241 420 C CA 0.702 59.692 59.018 -0.047 0.000 1.721 420 C CB -0.902 26.858 27.740 0.034 0.000 2.043 420 C HN 0.438 nan 8.230 nan 0.000 0.472 421 L N 1.253 122.294 121.223 -0.304 0.000 2.056 421 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 421 L C 2.700 179.162 176.870 -0.678 0.000 1.078 421 L CA 2.036 56.592 54.840 -0.473 0.000 0.749 421 L CB -0.606 41.091 42.059 -0.604 0.000 0.901 421 L HN 0.503 nan 8.230 nan 0.000 0.433 422 S N -1.234 113.968 115.700 -0.830 0.000 2.441 422 S HA 0.150 4.620 4.470 -0.001 0.000 0.224 422 S C 1.654 176.039 174.600 -0.359 0.000 1.043 422 S CA 0.541 58.203 58.200 -0.895 0.000 0.948 422 S CB 0.547 62.965 63.200 -1.303 0.000 0.810 422 S HN 0.474 nan 8.310 nan 0.000 0.504 423 G N 0.582 109.242 108.800 -0.234 0.000 2.157 423 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.248 423 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.248 423 G C -0.111 174.849 174.900 0.099 0.000 0.979 423 G CA 0.423 45.489 45.100 -0.056 0.000 0.650 423 G HN 1.217 nan 8.290 nan 0.000 0.529 424 Y N -1.274 119.040 120.300 0.023 0.000 2.581 424 Y HA 0.843 5.393 4.550 -0.001 0.000 0.345 424 Y C -2.885 173.158 175.900 0.239 0.000 1.036 424 Y CA -2.954 55.213 58.100 0.111 0.000 1.042 424 Y CB 1.216 39.738 38.460 0.103 0.000 1.289 424 Y HN 0.060 nan 8.280 nan 0.000 0.471 425 P HA 0.205 nan 4.420 nan 0.000 0.278 425 P C -2.364 174.825 177.300 -0.186 0.000 1.238 425 P CA -1.868 61.243 63.100 0.018 0.000 0.794 425 P CB 1.438 33.176 31.700 0.062 0.000 0.955 426 P HA 0.032 nan 4.420 nan 0.000 0.230 426 P C -0.445 176.195 177.300 -1.100 0.000 1.158 426 P CA 1.064 63.272 63.100 -1.486 0.000 0.769 426 P CB 0.045 30.357 31.700 -2.313 0.000 0.807 427 F N -0.109 119.793 119.950 -0.080 0.000 2.581 427 F HA 0.499 5.025 4.527 -0.001 0.000 0.311 427 F C -0.006 175.830 175.800 0.061 0.000 1.113 427 F CA -0.592 57.424 58.000 0.027 0.000 0.935 427 F CB 2.074 41.081 39.000 0.013 0.000 1.232 427 F HN -0.246 nan 8.300 nan 0.000 0.445 428 S N 0.285 116.153 115.700 0.281 0.000 2.578 428 S HA 0.358 4.828 4.470 -0.001 0.000 0.285 428 S C -0.356 174.373 174.600 0.214 0.000 1.126 428 S CA -1.019 57.288 58.200 0.178 0.000 0.878 428 S CB 1.660 64.916 63.200 0.093 0.000 1.091 428 S HN 0.512 nan 8.310 nan 0.000 0.450 429 E N 1.437 121.698 120.200 0.101 0.000 2.028 429 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 429 E C 0.972 177.692 176.600 0.199 0.000 0.988 429 E CA 1.849 58.321 56.400 0.119 0.000 0.799 429 E CB -0.416 29.317 29.700 0.054 0.000 0.755 429 E HN 0.754 nan 8.360 nan 0.000 0.447 430 H N -1.034 118.063 119.070 0.044 0.000 2.828 430 H HA -0.247 4.309 4.556 -0.001 0.000 0.088 430 H C 0.775 176.119 175.328 0.026 0.000 0.590 430 H CA 2.204 58.272 56.048 0.033 0.000 1.697 430 H CB -0.732 29.049 29.762 0.032 0.000 1.949 430 H HN 0.128 nan 8.280 nan 0.000 0.926 431 R N -1.256 119.344 120.500 0.167 0.000 3.176 431 R HA 0.279 4.618 4.340 -0.001 0.000 0.247 431 R C 1.418 177.758 176.300 0.067 0.000 1.382 431 R CA 0.181 56.334 56.100 0.090 0.000 1.040 431 R CB 0.368 30.713 30.300 0.075 0.000 1.426 431 R HN 0.145 nan 8.270 nan 0.000 0.485 432 T N 1.777 116.358 114.554 0.046 0.000 2.778 432 T HA -0.215 4.135 4.350 -0.001 0.000 0.269 432 T C 0.537 175.259 174.700 0.036 0.000 1.050 432 T CA 1.391 63.511 62.100 0.034 0.000 1.137 432 T CB -0.388 68.494 68.868 0.024 0.000 0.860 432 T HN 0.520 nan 8.240 nan 0.000 0.468 433 Q N 2.829 122.653 119.800 0.040 0.000 2.504 433 Q HA 0.272 4.612 4.340 -0.001 0.000 0.263 433 Q C -0.420 175.609 176.000 0.049 0.000 1.343 433 Q CA -0.400 55.425 55.803 0.037 0.000 0.924 433 Q CB -1.115 27.641 28.738 0.031 0.000 1.551 433 Q HN 0.160 nan 8.270 nan 0.000 0.520 434 V N 0.581 120.519 119.914 0.039 0.000 3.607 434 V HA -0.257 3.863 4.120 -0.001 0.000 0.511 434 V C 0.436 176.562 176.094 0.053 0.000 0.682 434 V CA 0.920 63.246 62.300 0.042 0.000 2.061 434 V CB -1.230 30.622 31.823 0.049 0.000 2.480 434 V HN 0.960 nan 8.190 nan 0.000 0.511 435 S N 3.812 119.534 115.700 0.035 0.000 2.579 435 S HA 0.349 4.819 4.470 -0.001 0.000 0.275 435 S C 1.040 175.662 174.600 0.037 0.000 1.345 435 S CA 0.218 58.437 58.200 0.031 0.000 1.031 435 S CB 1.067 64.272 63.200 0.009 0.000 0.892 435 S HN 1.127 nan 8.310 nan 0.000 0.529 436 L N 4.072 125.317 121.223 0.037 0.000 2.046 436 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 436 L C 2.255 179.099 176.870 -0.043 0.000 1.077 436 L CA 1.706 56.568 54.840 0.036 0.000 0.747 436 L CB -0.330 41.752 42.059 0.039 0.000 0.896 436 L HN 0.755 nan 8.230 nan 0.000 0.432 437 K N -0.457 119.911 120.400 -0.053 0.000 2.365 437 K HA -0.096 4.224 4.320 -0.001 0.000 0.199 437 K C 1.344 177.887 176.600 -0.094 0.000 1.045 437 K CA 1.013 57.245 56.287 -0.092 0.000 0.962 437 K CB 0.014 32.471 32.500 -0.071 0.000 0.759 437 K HN 0.409 nan 8.250 nan 0.000 0.469 438 D N 0.509 120.877 120.400 -0.053 0.000 2.216 438 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 438 D C 1.740 178.024 176.300 -0.026 0.000 0.960 438 D CA 0.766 54.743 54.000 -0.038 0.000 0.861 438 D CB 0.117 40.910 40.800 -0.012 0.000 0.985 438 D HN 0.162 nan 8.370 nan 0.000 0.493 439 Q N 0.349 120.152 119.800 0.004 0.000 2.061 439 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 439 Q C 2.372 178.382 176.000 0.017 0.000 0.984 439 Q CA 1.026 56.883 55.803 0.091 0.000 0.846 439 Q CB -0.059 28.826 28.738 0.247 0.000 0.902 439 Q HN 0.325 nan 8.270 nan 0.000 0.421 440 I N 0.228 120.622 120.570 -0.294 0.000 2.179 440 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 440 I C 2.246 178.235 176.117 -0.213 0.000 1.088 440 I CA 1.406 62.409 61.300 -0.495 0.000 1.357 440 I CB -0.513 37.120 38.000 -0.612 0.000 1.051 440 I HN 0.237 nan 8.210 nan 0.000 0.409 441 T N 0.020 114.468 114.554 -0.175 0.000 2.746 441 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 441 T C 2.003 176.667 174.700 -0.059 0.000 1.039 441 T CA 1.733 63.752 62.100 -0.134 0.000 1.142 441 T CB -0.476 68.325 68.868 -0.112 0.000 0.866 441 T HN 0.527 nan 8.240 nan 0.000 0.444 442 S N 0.706 116.398 115.700 -0.014 0.000 2.453 442 S HA 0.264 4.733 4.470 -0.001 0.000 0.231 442 S C 2.095 176.734 174.600 0.065 0.000 1.005 442 S CA 0.802 59.013 58.200 0.018 0.000 0.949 442 S CB -0.589 62.624 63.200 0.022 0.000 0.774 442 S HN 0.838 nan 8.310 nan 0.000 0.510 443 G N 1.316 110.196 108.800 0.132 0.000 2.176 443 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.253 443 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.253 443 G C 0.015 175.097 174.900 0.303 0.000 0.979 443 G CA 0.147 45.411 45.100 0.273 0.000 0.641 443 G HN 0.515 nan 8.290 nan 0.000 0.530 444 K N 1.416 121.922 120.400 0.176 0.000 2.166 444 K HA 0.289 4.608 4.320 -0.001 0.000 0.273 444 K C 0.590 177.260 176.600 0.117 0.000 1.095 444 K CA -0.121 56.178 56.287 0.020 0.000 0.985 444 K CB -0.215 32.280 32.500 -0.009 0.000 1.172 444 K HN 0.652 nan 8.250 nan 0.000 0.401 445 Y N -0.261 120.092 120.300 0.087 0.000 2.298 445 Y HA 0.196 4.745 4.550 -0.001 0.000 0.329 445 Y C 0.374 176.231 175.900 -0.072 0.000 1.293 445 Y CA -1.503 56.463 58.100 -0.224 0.000 1.388 445 Y CB 0.241 38.407 38.460 -0.489 0.000 1.309 445 Y HN 0.314 nan 8.280 nan 0.000 0.544 446 N N 1.596 120.349 118.700 0.087 0.000 2.420 446 N HA 0.097 4.836 4.740 -0.001 0.000 0.262 446 N C -1.952 173.922 175.510 0.607 0.000 1.144 446 N CA -0.189 53.028 53.050 0.277 0.000 0.952 446 N CB -0.203 38.460 38.487 0.294 0.000 1.081 446 N HN 0.637 nan 8.380 nan 0.000 0.480 447 F N 5.714 125.823 119.950 0.265 0.000 2.430 447 F HA 0.490 5.016 4.527 -0.001 0.000 0.362 447 F C -0.786 175.158 175.800 0.240 0.000 1.103 447 F CA -0.969 57.203 58.000 0.287 0.000 1.045 447 F CB 0.464 39.489 39.000 0.042 0.000 1.276 447 F HN 0.360 nan 8.300 nan 0.000 0.444 448 I N 9.351 129.908 120.570 -0.020 0.000 2.287 448 I HA 0.245 4.414 4.170 -0.001 0.000 0.290 448 I C -1.493 174.469 176.117 -0.260 0.000 1.069 448 I CA -1.769 59.455 61.300 -0.127 0.000 1.237 448 I CB 0.938 38.818 38.000 -0.199 0.000 1.418 448 I HN 0.429 nan 8.210 nan 0.000 0.481 449 P HA -0.188 nan 4.420 nan 0.000 0.216 449 P C 0.996 178.259 177.300 -0.062 0.000 1.150 449 P CA 1.446 64.455 63.100 -0.151 0.000 0.837 449 P CB 0.166 31.915 31.700 0.082 0.000 0.786 450 E N -0.388 119.774 120.200 -0.063 0.000 2.153 450 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 450 E C 1.965 178.511 176.600 -0.090 0.000 0.988 450 E CA 0.883 57.248 56.400 -0.059 0.000 0.811 450 E CB -0.870 28.792 29.700 -0.064 0.000 0.746 450 E HN 0.092 nan 8.360 nan 0.000 0.466 451 V N 0.190 120.026 119.914 -0.130 0.000 2.302 451 V HA -0.154 3.965 4.120 -0.001 0.000 0.243 451 V C 1.641 177.544 176.094 -0.318 0.000 1.036 451 V CA 1.510 63.675 62.300 -0.226 0.000 1.020 451 V CB -0.563 31.122 31.823 -0.229 0.000 0.657 451 V HN 0.357 nan 8.190 nan 0.000 0.453 452 W N 0.232 121.378 121.300 -0.257 0.000 2.721 452 W HA 0.130 4.790 4.660 -0.001 0.000 0.245 452 W C 2.387 178.827 176.519 -0.131 0.000 1.276 452 W CA 0.780 57.977 57.345 -0.247 0.000 1.342 452 W CB -0.526 28.705 29.460 -0.381 0.000 1.135 452 W HN 0.205 nan 8.180 nan 0.000 0.654 453 A N 1.114 123.959 122.820 0.043 0.000 1.978 453 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 453 A C 1.545 179.134 177.584 0.008 0.000 1.170 453 A CA 1.700 53.760 52.037 0.038 0.000 0.636 453 A CB -0.681 18.324 19.000 0.009 0.000 0.810 453 A HN 0.513 nan 8.150 nan 0.000 0.448 454 E N -0.354 119.818 120.200 -0.047 0.000 2.723 454 E HA 0.451 4.800 4.350 -0.001 0.000 0.219 454 E C -1.051 175.498 176.600 -0.086 0.000 1.060 454 E CA -0.344 56.023 56.400 -0.056 0.000 1.291 454 E CB 0.228 29.888 29.700 -0.066 0.000 1.265 454 E HN 0.103 nan 8.360 nan 0.000 0.438 455 V N 1.568 121.450 119.914 -0.053 0.000 2.577 455 V HA 0.209 4.329 4.120 -0.001 0.000 0.303 455 V C 0.327 176.443 176.094 0.037 0.000 1.042 455 V CA -0.934 61.333 62.300 -0.055 0.000 0.872 455 V CB 1.815 33.535 31.823 -0.171 0.000 0.998 455 V HN 0.524 nan 8.190 nan 0.000 0.423 456 S N 2.815 118.540 115.700 0.043 0.000 2.559 456 S HA 0.034 4.504 4.470 -0.001 0.000 0.282 456 S C 0.958 175.585 174.600 0.045 0.000 1.336 456 S CA 0.357 58.600 58.200 0.072 0.000 1.037 456 S CB 0.500 63.788 63.200 0.147 0.000 0.853 456 S HN 0.784 nan 8.310 nan 0.000 0.523 457 E N 2.004 122.239 120.200 0.059 0.000 2.085 457 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 457 E C 2.101 178.710 176.600 0.016 0.000 0.994 457 E CA 1.620 58.045 56.400 0.041 0.000 0.801 457 E CB -0.145 29.583 29.700 0.047 0.000 0.743 457 E HN 0.789 nan 8.360 nan 0.000 0.453 458 K N 0.710 121.150 120.400 0.067 0.000 2.097 458 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 458 K C 2.296 178.826 176.600 -0.117 0.000 1.050 458 K CA 1.146 57.520 56.287 0.145 0.000 0.938 458 K CB -0.260 32.435 32.500 0.324 0.000 0.718 458 K HN 0.035 nan 8.250 nan 0.000 0.442 459 A N 2.751 125.263 122.820 -0.513 0.000 1.883 459 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 459 A C 2.253 179.464 177.584 -0.621 0.000 1.186 459 A CA 1.171 52.506 52.037 -1.170 0.000 0.624 459 A CB -0.777 17.589 19.000 -1.056 0.000 0.822 459 A HN 0.291 nan 8.150 nan 0.000 0.444 460 L N -0.555 120.501 121.223 -0.278 0.000 2.083 460 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 460 L C 2.247 178.927 176.870 -0.317 0.000 1.083 460 L CA 2.440 57.125 54.840 -0.258 0.000 0.752 460 L CB -0.395 41.590 42.059 -0.124 0.000 0.899 460 L HN 0.575 nan 8.230 nan 0.000 0.433 461 D N -0.478 119.790 120.400 -0.220 0.000 2.144 461 D HA -0.215 4.424 4.640 -0.001 0.000 0.200 461 D C 2.327 178.428 176.300 -0.331 0.000 0.978 461 D CA 0.815 54.719 54.000 -0.159 0.000 0.833 461 D CB 0.035 40.861 40.800 0.043 0.000 0.961 461 D HN 0.276 nan 8.370 nan 0.000 0.470 462 L N -0.013 120.858 121.223 -0.587 0.000 1.994 462 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 462 L C 2.297 178.816 176.870 -0.585 0.000 1.071 462 L CA 1.127 55.430 54.840 -0.896 0.000 0.745 462 L CB -0.400 41.115 42.059 -0.907 0.000 0.892 462 L HN 0.054 nan 8.230 nan 0.000 0.431 463 V N 0.204 119.801 119.914 -0.529 0.000 2.282 463 V HA -0.377 3.743 4.120 -0.001 0.000 0.249 463 V C 2.585 178.449 176.094 -0.384 0.000 1.057 463 V CA 2.014 64.056 62.300 -0.430 0.000 1.032 463 V CB -0.709 30.864 31.823 -0.416 0.000 0.645 463 V HN 0.451 nan 8.190 nan 0.000 0.447 464 K N -0.011 120.163 120.400 -0.377 0.000 2.020 464 K HA -0.216 4.103 4.320 -0.001 0.000 0.212 464 K C 2.207 178.689 176.600 -0.198 0.000 1.050 464 K CA 1.694 57.826 56.287 -0.259 0.000 0.929 464 K CB -0.254 32.130 32.500 -0.192 0.000 0.714 464 K HN 0.430 nan 8.250 nan 0.000 0.443 465 K N 0.307 120.518 120.400 -0.316 0.000 2.365 465 K HA -0.083 4.236 4.320 -0.001 0.000 0.199 465 K C 1.737 178.202 176.600 -0.225 0.000 1.045 465 K CA 0.426 56.489 56.287 -0.374 0.000 0.962 465 K CB 0.092 32.042 32.500 -0.917 0.000 0.759 465 K HN 0.011 nan 8.250 nan 0.000 0.469 466 L N 0.213 121.320 121.223 -0.194 0.000 2.416 466 L HA 0.084 4.424 4.340 -0.001 0.000 0.216 466 L C 1.117 178.018 176.870 0.052 0.000 1.098 466 L CA 1.122 55.954 54.840 -0.013 0.000 0.840 466 L CB 0.229 42.258 42.059 -0.050 0.000 0.981 466 L HN 0.044 nan 8.230 nan 0.000 0.462 467 L N -0.256 120.956 121.223 -0.018 0.000 2.912 467 L HA 0.225 4.564 4.340 -0.001 0.000 0.240 467 L C -0.223 176.886 176.870 0.398 0.000 1.262 467 L CA -0.504 54.375 54.840 0.064 0.000 1.058 467 L CB 0.310 42.226 42.059 -0.239 0.000 1.383 467 L HN -0.191 nan 8.230 nan 0.000 0.512 468 V N 0.121 120.229 119.914 0.322 0.000 2.572 468 V HA -0.032 4.088 4.120 -0.001 0.000 0.291 468 V C 1.629 177.888 176.094 0.275 0.000 1.039 468 V CA -0.039 62.420 62.300 0.265 0.000 1.055 468 V CB 1.656 33.593 31.823 0.189 0.000 0.969 468 V HN 0.143 nan 8.190 nan 0.000 0.482 469 V N 2.654 122.677 119.914 0.182 0.000 2.295 469 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 469 V C 1.115 177.210 176.094 0.001 0.000 1.049 469 V CA 1.728 64.057 62.300 0.048 0.000 1.024 469 V CB -0.503 31.338 31.823 0.031 0.000 0.648 469 V HN 1.050 nan 8.190 nan 0.000 0.447 470 D N 1.103 121.527 120.400 0.040 0.000 2.339 470 D HA 0.100 4.739 4.640 -0.001 0.000 0.256 470 D C -1.206 175.126 176.300 0.053 0.000 1.214 470 D CA -1.723 52.294 54.000 0.029 0.000 0.877 470 D CB 1.398 42.220 40.800 0.037 0.000 1.111 470 D HN 0.118 nan 8.370 nan 0.000 0.478 471 P HA -0.139 nan 4.420 nan 0.000 0.219 471 P C 1.087 178.428 177.300 0.068 0.000 1.150 471 P CA 0.834 63.966 63.100 0.054 0.000 0.814 471 P CB 0.316 32.026 31.700 0.015 0.000 0.787 472 K N 0.281 120.711 120.400 0.049 0.000 2.147 472 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 472 K C 2.034 178.676 176.600 0.069 0.000 1.049 472 K CA 1.419 57.734 56.287 0.048 0.000 0.936 472 K CB -0.623 31.896 32.500 0.032 0.000 0.722 472 K HN 0.010 nan 8.250 nan 0.000 0.446 473 A N -0.008 122.864 122.820 0.087 0.000 2.147 473 A HA 0.098 4.418 4.320 -0.001 0.000 0.211 473 A C 0.790 178.481 177.584 0.178 0.000 1.160 473 A CA -0.151 51.956 52.037 0.116 0.000 0.781 473 A CB -0.131 18.930 19.000 0.101 0.000 0.842 473 A HN 0.175 nan 8.150 nan 0.000 0.475 474 R N -0.423 120.188 120.500 0.184 0.000 2.623 474 R HA 0.193 4.533 4.340 -0.001 0.000 0.271 474 R C -0.883 175.608 176.300 0.319 0.000 1.043 474 R CA -0.365 55.886 56.100 0.253 0.000 1.083 474 R CB 0.031 30.479 30.300 0.246 0.000 0.974 474 R HN 0.196 nan 8.270 nan 0.000 0.436 475 F N 1.847 121.868 119.950 0.118 0.000 2.595 475 F HA -0.037 4.489 4.527 -0.001 0.000 0.359 475 F C 1.063 176.937 175.800 0.124 0.000 1.147 475 F CA 0.610 58.680 58.000 0.117 0.000 1.341 475 F CB 0.608 39.678 39.000 0.118 0.000 1.104 475 F HN 0.553 nan 8.300 nan 0.000 0.603 476 T N -1.421 113.188 114.554 0.092 0.000 2.897 476 T HA 0.292 4.641 4.350 -0.001 0.000 0.278 476 T C 1.277 176.051 174.700 0.124 0.000 0.981 476 T CA -0.032 62.130 62.100 0.103 0.000 0.973 476 T CB 1.083 69.971 68.868 0.033 0.000 1.092 476 T HN 0.632 nan 8.240 nan 0.000 0.543 477 T N -0.272 114.360 114.554 0.130 0.000 2.720 477 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 477 T C 1.679 176.416 174.700 0.061 0.000 1.037 477 T CA 1.450 63.604 62.100 0.090 0.000 1.144 477 T CB -0.617 68.276 68.868 0.042 0.000 0.864 477 T HN 0.789 nan 8.240 nan 0.000 0.444 478 E N 2.129 122.350 120.200 0.036 0.000 2.051 478 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 478 E C 2.127 178.727 176.600 0.001 0.000 0.991 478 E CA 1.401 57.810 56.400 0.016 0.000 0.799 478 E CB -0.565 29.136 29.700 0.002 0.000 0.748 478 E HN 0.675 nan 8.360 nan 0.000 0.449 479 E N 1.238 121.381 120.200 -0.096 0.000 2.085 479 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 479 E C 2.144 178.749 176.600 0.007 0.000 0.994 479 E CA 1.231 57.449 56.400 -0.302 0.000 0.801 479 E CB -0.199 28.952 29.700 -0.914 0.000 0.743 479 E HN 0.357 nan 8.360 nan 0.000 0.453 480 A N 0.979 123.964 122.820 0.275 0.000 1.933 480 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 480 A C 2.147 179.975 177.584 0.406 0.000 1.175 480 A CA 1.055 53.413 52.037 0.535 0.000 0.628 480 A CB -0.560 18.709 19.000 0.449 0.000 0.814 480 A HN 0.147 nan 8.150 nan 0.000 0.444 481 L N -1.100 120.268 121.223 0.242 0.000 2.275 481 L HA -0.097 4.243 4.340 -0.001 0.000 0.215 481 L C 2.523 179.529 176.870 0.227 0.000 1.119 481 L CA 0.860 55.824 54.840 0.207 0.000 0.790 481 L CB -0.248 41.868 42.059 0.095 0.000 0.919 481 L HN 0.328 nan 8.230 nan 0.000 0.443 482 R N -1.795 118.833 120.500 0.214 0.000 2.297 482 R HA 0.012 4.351 4.340 -0.001 0.000 0.197 482 R C 0.711 177.161 176.300 0.249 0.000 0.943 482 R CA -0.125 56.084 56.100 0.182 0.000 1.038 482 R CB -0.176 30.190 30.300 0.110 0.000 0.957 482 R HN 0.294 nan 8.270 nan 0.000 0.484 483 H N 2.163 121.407 119.070 0.289 0.000 2.886 483 H HA 0.020 4.576 4.556 -0.001 0.000 0.329 483 H C -1.687 173.794 175.328 0.256 0.000 1.044 483 H CA -1.441 54.803 56.048 0.326 0.000 1.456 483 H CB 1.510 31.511 29.762 0.398 0.000 1.464 483 H HN -0.186 nan 8.280 nan 0.000 0.573 484 P HA -0.237 nan 4.420 nan 0.000 0.220 484 P C 1.365 178.783 177.300 0.197 0.000 1.155 484 P CA 1.575 64.649 63.100 -0.043 0.000 0.880 484 P CB -0.224 31.367 31.700 -0.182 0.000 0.790 485 W N -0.029 121.421 121.300 0.250 0.000 2.338 485 W HA -0.117 4.542 4.660 -0.001 0.000 0.304 485 W C 1.719 178.344 176.519 0.176 0.000 1.212 485 W CA 1.381 58.871 57.345 0.242 0.000 1.264 485 W CB -0.953 28.682 29.460 0.292 0.000 1.142 485 W HN -0.170 nan 8.180 nan 0.000 0.512 486 L N 0.614 121.991 121.223 0.257 0.000 2.591 486 L HA 0.067 4.406 4.340 -0.001 0.000 0.228 486 L C 0.849 177.737 176.870 0.031 0.000 1.133 486 L CA 0.308 55.192 54.840 0.072 0.000 0.880 486 L CB -0.589 41.640 42.059 0.283 0.000 1.033 486 L HN -0.295 nan 8.230 nan 0.000 0.450 487 Q N 1.198 121.030 119.800 0.052 0.000 3.004 487 Q HA 0.098 4.437 4.340 -0.001 0.000 0.256 487 Q C -0.649 175.325 176.000 -0.044 0.000 1.387 487 Q CA 0.338 56.152 55.803 0.019 0.000 0.962 487 Q CB -0.454 28.308 28.738 0.040 0.000 1.676 487 Q HN 0.030 nan 8.270 nan 0.000 0.568 488 D N 0.774 121.112 120.400 -0.102 0.000 2.381 488 D HA 0.066 4.705 4.640 -0.001 0.000 0.245 488 D C -0.025 176.181 176.300 -0.156 0.000 1.297 488 D CA -0.065 53.850 54.000 -0.143 0.000 0.931 488 D CB 0.691 41.357 40.800 -0.224 0.000 1.334 488 D HN 0.284 nan 8.370 nan 0.000 0.535 489 E N 1.009 121.149 120.200 -0.100 0.000 2.338 489 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 489 E C 0.754 177.302 176.600 -0.087 0.000 1.007 489 E CA 0.331 56.679 56.400 -0.087 0.000 0.849 489 E CB 0.598 30.271 29.700 -0.045 0.000 0.774 489 E HN 0.387 nan 8.360 nan 0.000 0.506 490 D N 1.405 121.751 120.400 -0.089 0.000 2.097 490 D HA -0.156 4.484 4.640 -0.001 0.000 0.195 490 D C 2.128 178.374 176.300 -0.089 0.000 0.989 490 D CA 1.424 55.378 54.000 -0.077 0.000 0.827 490 D CB 0.025 40.781 40.800 -0.074 0.000 0.966 490 D HN 0.265 nan 8.370 nan 0.000 0.456 491 M N -0.551 118.966 119.600 -0.137 0.000 2.288 491 M HA 0.074 4.553 4.480 -0.001 0.000 0.266 491 M C 1.823 178.032 176.300 -0.150 0.000 1.072 491 M CA 1.263 56.474 55.300 -0.148 0.000 1.132 491 M CB -0.060 32.410 32.600 -0.217 0.000 1.386 491 M HN -0.286 nan 8.290 nan 0.000 0.432 492 K N 0.410 120.678 120.400 -0.220 0.000 2.147 492 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 492 K C 2.352 178.954 176.600 0.005 0.000 1.049 492 K CA 1.342 57.508 56.287 -0.202 0.000 0.936 492 K CB -0.159 32.201 32.500 -0.234 0.000 0.722 492 K HN 0.411 nan 8.250 nan 0.000 0.446 493 R N 0.941 121.428 120.500 -0.021 0.000 2.092 493 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 493 R C 2.035 178.340 176.300 0.009 0.000 1.119 493 R CA 1.304 57.402 56.100 -0.003 0.000 0.970 493 R CB 0.087 30.376 30.300 -0.019 0.000 0.864 493 R HN 0.054 nan 8.270 nan 0.000 0.440 494 K N -0.427 119.981 120.400 0.014 0.000 2.063 494 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 494 K C 1.852 178.506 176.600 0.090 0.000 1.048 494 K CA 1.569 57.876 56.287 0.035 0.000 0.928 494 K CB -0.230 32.285 32.500 0.024 0.000 0.713 494 K HN 0.083 nan 8.250 nan 0.000 0.442 495 F N 2.308 122.242 119.950 -0.025 0.000 2.102 495 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 495 F C 2.244 178.062 175.800 0.031 0.000 1.105 495 F CA 1.466 59.483 58.000 0.028 0.000 1.239 495 F CB -0.289 38.744 39.000 0.055 0.000 0.991 495 F HN 0.004 nan 8.300 nan 0.000 0.474 496 Q N 0.586 120.281 119.800 -0.175 0.000 2.061 496 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 496 Q C 1.991 177.873 176.000 -0.195 0.000 0.984 496 Q CA 1.902 57.554 55.803 -0.252 0.000 0.846 496 Q CB -1.027 27.662 28.738 -0.082 0.000 0.902 496 Q HN 0.456 nan 8.270 nan 0.000 0.421 497 D N 0.404 120.743 120.400 -0.102 0.000 2.133 497 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 497 D C 2.060 178.310 176.300 -0.084 0.000 0.997 497 D CA 0.860 54.818 54.000 -0.070 0.000 0.840 497 D CB -0.181 40.600 40.800 -0.031 0.000 0.947 497 D HN 0.208 nan 8.370 nan 0.000 0.452 498 L N 0.026 121.192 121.223 -0.095 0.000 2.217 498 L HA -0.057 4.282 4.340 -0.001 0.000 0.211 498 L C 2.393 179.186 176.870 -0.127 0.000 1.107 498 L CA 0.268 55.067 54.840 -0.069 0.000 0.783 498 L CB -0.142 41.921 42.059 0.007 0.000 0.919 498 L HN 0.056 nan 8.230 nan 0.000 0.442 499 L N -1.084 119.989 121.223 -0.250 0.000 2.201 499 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 499 L C 1.177 177.960 176.870 -0.145 0.000 1.105 499 L CA 0.423 55.115 54.840 -0.247 0.000 0.775 499 L CB -0.318 41.519 42.059 -0.371 0.000 0.913 499 L HN 0.090 nan 8.230 nan 0.000 0.440 500 S N 0.926 116.555 115.700 -0.117 0.000 4.139 500 S HA 0.424 4.893 4.470 -0.001 0.000 0.215 500 S C 0.317 174.887 174.600 -0.051 0.000 1.390 500 S CA 0.266 58.422 58.200 -0.074 0.000 0.885 500 S CB -0.514 62.649 63.200 -0.062 0.000 1.560 500 S HN 0.493 nan 8.310 nan 0.000 0.449 501 E N 0.000 120.172 120.200 -0.047 0.000 2.725 501 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 501 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 501 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440