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 2q1n_1_B DATA FIRST_RESID 4 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRHXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XLTLKYPIEH GIITNWDDME KIWHHTFYNE LRVAPEEHPT DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNVPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVTHNV PIYEGYALPH AIMRLDLAGR DLTDYLMKIL TERGYSFVTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF ENEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPETLFQ PSFIGMESAG IHETTYNSIM KCDIDIRKDL YANNVMSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWITKQEYD EAGPSIVH 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.004 0.000 1.382 4 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 5 T N 0.192 114.738 114.554 -0.013 0.000 2.849 5 T HA 0.292 4.625 4.350 -0.029 0.000 0.284 5 T C 0.349 175.100 174.700 0.085 0.000 1.004 5 T CA 0.201 62.310 62.100 0.016 0.000 1.021 5 T CB 1.010 69.847 68.868 -0.052 0.000 1.013 5 T HN 0.037 nan 8.240 nan 0.000 0.527 6 T N 3.188 117.873 114.554 0.218 0.000 2.856 6 T HA 0.599 4.931 4.350 -0.029 0.000 0.292 6 T C 0.062 174.922 174.700 0.266 0.000 0.980 6 T CA -0.630 61.602 62.100 0.220 0.000 1.091 6 T CB 1.002 69.970 68.868 0.168 0.000 0.936 6 T HN 0.811 nan 8.240 nan 0.000 0.503 7 A N 3.408 126.338 122.820 0.183 0.000 2.316 7 A HA 0.701 5.003 4.320 -0.029 0.000 0.284 7 A C -0.179 177.504 177.584 0.165 0.000 1.115 7 A CA -0.695 51.442 52.037 0.167 0.000 0.812 7 A CB 0.186 19.332 19.000 0.243 0.000 1.064 7 A HN 0.839 nan 8.150 nan 0.000 0.489 8 L N 1.770 123.062 121.223 0.116 0.000 2.334 8 L HA 0.615 4.937 4.340 -0.029 0.000 0.275 8 L C -0.736 176.160 176.870 0.043 0.000 1.036 8 L CA -0.867 53.977 54.840 0.007 0.000 0.807 8 L CB 1.724 43.762 42.059 -0.036 0.000 1.231 8 L HN 0.378 nan 8.230 nan 0.000 0.438 9 V N 1.716 121.618 119.914 -0.020 0.000 2.443 9 V HA 0.263 4.365 4.120 -0.029 0.000 0.293 9 V C -0.842 175.285 176.094 0.054 0.000 1.021 9 V CA -0.512 61.745 62.300 -0.072 0.000 0.848 9 V CB 1.862 33.445 31.823 -0.400 0.000 0.998 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.668 123.994 119.300 0.044 0.000 2.321 10 C HA 0.613 5.055 4.460 -0.029 0.000 0.323 10 C C -0.513 174.548 174.990 0.119 0.000 1.191 10 C CA -0.591 58.481 59.018 0.090 0.000 1.455 10 C CB 0.205 27.952 27.740 0.011 0.000 2.083 10 C HN 0.940 nan 8.230 nan 0.000 0.442 11 D N 4.597 125.094 120.400 0.162 0.000 2.412 11 D HA 0.256 4.879 4.640 -0.029 0.000 0.224 11 D C -0.202 176.135 176.300 0.063 0.000 1.093 11 D CA 0.138 54.213 54.000 0.125 0.000 0.850 11 D CB 0.536 41.443 40.800 0.179 0.000 1.046 11 D HN 0.673 nan 8.370 nan 0.000 0.507 12 N N 3.253 121.997 118.700 0.073 0.000 2.437 12 N HA 0.391 5.113 4.740 -0.029 0.000 0.243 12 N C 0.132 175.637 175.510 -0.008 0.000 1.041 12 N CA -0.440 52.621 53.050 0.018 0.000 0.940 12 N CB 1.727 40.254 38.487 0.066 0.000 1.133 12 N HN 0.384 nan 8.380 nan 0.000 0.506 13 G N 0.245 109.020 108.800 -0.042 0.000 2.509 13 G HA2 0.207 4.150 3.960 -0.029 0.000 0.328 13 G HA3 0.207 4.150 3.960 -0.029 0.000 0.328 13 G C 0.627 175.503 174.900 -0.039 0.000 1.194 13 G CA -0.492 44.590 45.100 -0.029 0.000 0.967 13 G HN 0.364 nan 8.290 nan 0.000 0.488 14 S N -0.312 115.370 115.700 -0.029 0.000 2.399 14 S HA -0.075 4.378 4.470 -0.029 0.000 0.231 14 S C 2.127 176.740 174.600 0.023 0.000 1.022 14 S CA 1.507 59.688 58.200 -0.032 0.000 0.983 14 S CB -0.038 63.120 63.200 -0.071 0.000 0.803 14 S HN 0.812 nan 8.310 nan 0.000 0.480 15 G N 0.248 109.056 108.800 0.013 0.000 2.763 15 G HA2 0.420 4.363 3.960 -0.029 0.000 0.205 15 G HA3 0.420 4.363 3.960 -0.029 0.000 0.205 15 G C 0.234 175.156 174.900 0.036 0.000 1.137 15 G CA -0.243 44.901 45.100 0.073 0.000 0.839 15 G HN 0.307 nan 8.290 nan 0.000 0.596 16 L N 1.111 122.311 121.223 -0.038 0.000 2.334 16 L HA 0.597 4.920 4.340 -0.029 0.000 0.273 16 L C -0.806 175.934 176.870 -0.215 0.000 1.013 16 L CA -1.081 53.687 54.840 -0.121 0.000 0.816 16 L CB 2.657 44.665 42.059 -0.086 0.000 1.278 16 L HN -0.153 nan 8.230 nan 0.000 0.431 17 V N 1.855 121.485 119.914 -0.475 0.000 2.394 17 V HA 0.380 4.482 4.120 -0.029 0.000 0.282 17 V C -0.339 175.406 176.094 -0.582 0.000 1.031 17 V CA -0.743 61.200 62.300 -0.596 0.000 0.881 17 V CB 1.432 32.614 31.823 -1.067 0.000 0.982 17 V HN 0.570 nan 8.190 nan 0.000 0.451 18 K N 3.508 123.758 120.400 -0.250 0.000 2.307 18 K HA 0.851 5.153 4.320 -0.029 0.000 0.263 18 K C -0.412 176.168 176.600 -0.033 0.000 0.973 18 K CA 0.010 56.201 56.287 -0.160 0.000 0.846 18 K CB 1.953 34.456 32.500 0.005 0.000 1.100 18 K HN 0.921 nan 8.250 nan 0.000 0.438 19 A N 1.458 124.213 122.820 -0.109 0.000 2.515 19 A HA 0.958 5.260 4.320 -0.029 0.000 0.296 19 A C -0.523 177.068 177.584 0.011 0.000 1.094 19 A CA -0.228 51.847 52.037 0.063 0.000 0.718 19 A CB 1.814 20.844 19.000 0.049 0.000 1.307 19 A HN 0.716 nan 8.150 nan 0.000 0.408 20 G N -0.836 108.082 108.800 0.198 0.000 2.317 20 G HA2 0.517 4.459 3.960 -0.029 0.000 0.293 20 G HA3 0.517 4.459 3.960 -0.029 0.000 0.293 20 G C -1.674 173.243 174.900 0.028 0.000 1.287 20 G CA -0.767 44.394 45.100 0.103 0.000 0.850 20 G HN 0.696 nan 8.290 nan 0.000 0.515 21 F N 1.559 121.683 119.950 0.291 0.000 2.408 21 F HA 0.667 5.177 4.527 -0.028 0.000 0.344 21 F C 1.121 176.997 175.800 0.128 0.000 1.112 21 F CA -0.012 58.070 58.000 0.136 0.000 1.096 21 F CB 1.761 40.790 39.000 0.048 0.000 1.129 21 F HN 0.713 nan 8.300 nan 0.000 0.486 22 A N 2.124 125.049 122.820 0.175 0.000 2.587 22 A HA 0.372 4.674 4.320 -0.029 0.000 0.233 22 A C 1.388 179.022 177.584 0.084 0.000 1.049 22 A CA 0.842 52.898 52.037 0.031 0.000 0.754 22 A CB -0.801 18.238 19.000 0.065 0.000 0.977 22 A HN 1.660 nan 8.150 nan 0.000 0.509 23 G N 1.672 110.483 108.800 0.018 0.000 2.241 23 G HA2 -0.204 3.738 3.960 -0.029 0.000 0.244 23 G HA3 -0.204 3.738 3.960 -0.029 0.000 0.244 23 G C 0.027 174.994 174.900 0.113 0.000 0.998 23 G CA 0.488 45.620 45.100 0.055 0.000 0.621 23 G HN 0.883 nan 8.290 nan 0.000 0.519 24 D N 0.671 121.203 120.400 0.220 0.000 2.344 24 D HA 0.450 5.072 4.640 -0.029 0.000 0.244 24 D C 1.183 177.701 176.300 0.363 0.000 1.134 24 D CA -0.458 53.726 54.000 0.306 0.000 0.930 24 D CB 0.590 41.647 40.800 0.429 0.000 1.175 24 D HN 0.052 nan 8.370 nan 0.000 0.437 25 D N -0.175 120.374 120.400 0.248 0.000 2.149 25 D HA 0.068 4.690 4.640 -0.029 0.000 0.201 25 D C 0.269 176.730 176.300 0.268 0.000 0.972 25 D CA 0.835 54.967 54.000 0.220 0.000 0.835 25 D CB 0.246 41.110 40.800 0.106 0.000 0.966 25 D HN 0.346 nan 8.370 nan 0.000 0.476 26 A N 0.428 123.277 122.820 0.049 0.000 2.556 26 A HA 0.574 4.877 4.320 -0.029 0.000 0.294 26 A C -2.698 174.290 177.584 -0.994 0.000 1.091 26 A CA -1.313 50.462 52.037 -0.436 0.000 0.704 26 A CB 1.727 20.514 19.000 -0.355 0.000 1.300 26 A HN -0.204 nan 8.150 nan 0.000 0.406 27 P HA 0.227 nan 4.420 nan 0.000 0.275 27 P C 0.014 176.936 177.300 -0.630 0.000 1.227 27 P CA -0.156 62.066 63.100 -1.463 0.000 0.781 27 P CB 0.952 31.652 31.700 -1.666 0.000 0.906 28 R N 1.608 121.921 120.500 -0.310 0.000 2.161 28 R HA 0.169 4.491 4.340 -0.029 0.000 0.213 28 R C 0.820 177.043 176.300 -0.129 0.000 1.055 28 R CA 0.662 56.675 56.100 -0.146 0.000 0.996 28 R CB 0.069 30.378 30.300 0.015 0.000 0.901 28 R HN 0.525 nan 8.270 nan 0.000 0.456 29 A N 1.202 123.946 122.820 -0.127 0.000 2.318 29 A HA 0.569 4.871 4.320 -0.029 0.000 0.324 29 A C -0.796 176.766 177.584 -0.037 0.000 1.170 29 A CA -0.457 51.588 52.037 0.013 0.000 0.810 29 A CB 1.690 20.783 19.000 0.155 0.000 1.198 29 A HN -0.024 nan 8.150 nan 0.000 0.484 30 V N 3.587 123.521 119.914 0.033 0.000 2.567 30 V HA 0.635 4.738 4.120 -0.029 0.000 0.298 30 V C -1.071 175.074 176.094 0.084 0.000 1.047 30 V CA -0.310 61.946 62.300 -0.072 0.000 0.880 30 V CB 0.595 32.359 31.823 -0.099 0.000 1.009 30 V HN 0.939 nan 8.190 nan 0.000 0.429 31 F N 4.047 123.991 119.950 -0.011 0.000 2.662 31 F HA 0.912 5.444 4.527 0.009 0.000 0.312 31 F C -2.979 172.822 175.800 0.001 0.000 1.113 31 F CA -2.930 55.073 58.000 0.005 0.000 0.951 31 F CB 1.533 40.550 39.000 0.028 0.000 1.344 31 F HN 0.249 nan 8.300 nan 0.000 0.462 32 P HA 0.085 nan 4.420 nan 0.000 0.271 32 P C -0.543 176.797 177.300 0.066 0.000 1.220 32 P CA -0.093 63.050 63.100 0.071 0.000 0.768 32 P CB 1.235 32.958 31.700 0.039 0.000 0.848 33 S N 3.841 119.527 115.700 -0.024 0.000 4.183 33 S HA 0.259 4.711 4.470 -0.029 0.000 0.195 33 S C 0.741 175.265 174.600 -0.127 0.000 1.421 33 S CA -0.381 57.792 58.200 -0.046 0.000 0.920 33 S CB -1.399 61.775 63.200 -0.044 0.000 1.525 33 S HN 0.406 nan 8.310 nan 0.000 0.447 34 I N -2.286 118.187 120.570 -0.162 0.000 2.769 34 I HA 0.736 4.889 4.170 -0.029 0.000 0.298 34 I C -1.103 174.891 176.117 -0.205 0.000 1.128 34 I CA -1.270 59.849 61.300 -0.301 0.000 1.031 34 I CB 2.147 39.905 38.000 -0.403 0.000 1.235 34 I HN -0.152 nan 8.210 nan 0.000 0.423 35 V N 4.174 123.965 119.914 -0.206 0.000 2.349 35 V HA 0.550 4.652 4.120 -0.029 0.000 0.284 35 V C 0.697 176.706 176.094 -0.141 0.000 1.014 35 V CA -0.345 61.864 62.300 -0.152 0.000 0.826 35 V CB 1.387 33.139 31.823 -0.119 0.000 1.009 35 V HN 0.975 nan 8.190 nan 0.000 0.431 36 G N 5.663 114.385 108.800 -0.129 0.000 2.380 36 G HA2 0.537 4.480 3.960 -0.029 0.000 0.262 36 G HA3 0.537 4.480 3.960 -0.029 0.000 0.262 36 G C -0.177 174.677 174.900 -0.076 0.000 1.243 36 G CA -0.375 44.663 45.100 -0.103 0.000 0.865 36 G HN 0.617 nan 8.290 nan 0.000 0.513 37 R N 2.629 123.093 120.500 -0.060 0.000 2.837 37 R HA 0.551 4.873 4.340 -0.029 0.000 0.271 37 R C -2.795 173.488 176.300 -0.029 0.000 0.993 37 R CA -1.712 54.363 56.100 -0.041 0.000 0.931 37 R CB 2.464 32.744 30.300 -0.034 0.000 1.206 37 R HN 0.396 nan 8.270 nan 0.000 0.474 38 P HA 0.432 nan 4.420 nan 0.000 0.287 38 P C -0.481 176.825 177.300 0.009 0.000 1.292 38 P CA -0.804 62.288 63.100 -0.014 0.000 0.879 38 P CB 1.469 33.152 31.700 -0.028 0.000 1.214 39 R N -0.635 119.879 120.500 0.023 0.000 2.334 39 R HA 0.190 4.512 4.340 -0.029 0.000 0.216 39 R C 0.181 176.559 176.300 0.130 0.000 0.905 39 R CA 0.217 56.349 56.100 0.055 0.000 1.064 39 R CB -0.361 29.967 30.300 0.046 0.000 1.046 39 R HN 0.714 nan 8.270 nan 0.000 0.508 66 T N 2.432 116.973 114.554 -0.020 0.000 3.155 66 T HA 0.579 4.912 4.350 -0.029 0.000 0.384 66 T C 0.090 174.767 174.700 -0.038 0.000 1.351 66 T CA -0.268 61.823 62.100 -0.015 0.000 1.198 66 T CB 0.101 68.965 68.868 -0.006 0.000 1.106 66 T HN 0.205 nan 8.240 nan 0.000 0.564 67 L N 2.358 123.551 121.223 -0.050 0.000 2.436 67 L HA 0.504 4.827 4.340 -0.029 0.000 0.265 67 L C 0.625 177.434 176.870 -0.101 0.000 1.168 67 L CA -0.336 54.436 54.840 -0.114 0.000 0.815 67 L CB 0.650 42.606 42.059 -0.170 0.000 1.109 67 L HN 0.241 nan 8.230 nan 0.000 0.462 68 K N 1.626 121.925 120.400 -0.167 0.000 2.443 68 K HA 0.382 4.684 4.320 -0.029 0.000 0.252 68 K C -1.721 174.758 176.600 -0.202 0.000 0.933 68 K CA -0.729 55.496 56.287 -0.103 0.000 0.792 68 K CB 1.763 34.220 32.500 -0.073 0.000 1.185 68 K HN 0.284 nan 8.250 nan 0.000 0.425 69 Y N 3.754 124.001 120.300 -0.088 0.000 2.454 69 Y HA 0.189 4.732 4.550 -0.012 0.000 0.345 69 Y C -1.644 174.173 175.900 -0.138 0.000 0.970 69 Y CA -1.965 56.070 58.100 -0.109 0.000 1.204 69 Y CB 1.151 39.543 38.460 -0.113 0.000 1.122 69 Y HN 0.564 nan 8.280 nan 0.000 0.514 70 P HA -0.123 nan 4.420 nan 0.000 0.218 70 P C -0.088 177.107 177.300 -0.174 0.000 1.149 70 P CA 1.407 64.421 63.100 -0.144 0.000 0.817 70 P CB 0.496 32.071 31.700 -0.208 0.000 0.785 71 I N 0.649 121.142 120.570 -0.128 0.000 2.291 71 I HA 0.135 4.288 4.170 -0.029 0.000 0.290 71 I C 0.273 176.316 176.117 -0.123 0.000 1.050 71 I CA -0.384 60.833 61.300 -0.140 0.000 1.245 71 I CB 0.722 38.650 38.000 -0.119 0.000 1.405 71 I HN -0.151 nan 8.210 nan 0.000 0.478 72 E N 6.040 126.146 120.200 -0.157 0.000 2.134 72 E HA 0.273 4.606 4.350 -0.029 0.000 0.278 72 E C -0.390 176.100 176.600 -0.183 0.000 0.959 72 E CA -0.640 55.594 56.400 -0.275 0.000 0.783 72 E CB 0.708 30.240 29.700 -0.280 0.000 1.095 72 E HN 0.503 nan 8.360 nan 0.000 0.399 73 H N 1.971 121.006 119.070 -0.059 0.000 2.820 73 H HA -0.218 4.322 4.556 -0.027 0.000 0.295 73 H C 1.068 176.394 175.328 -0.003 0.000 1.187 73 H CA 1.088 57.111 56.048 -0.043 0.000 1.144 73 H CB -1.590 28.146 29.762 -0.043 0.000 1.354 73 H HN 1.078 nan 8.280 nan 0.000 0.395 74 G N -0.922 107.915 108.800 0.063 0.000 2.199 74 G HA2 -0.292 3.651 3.960 -0.029 0.000 0.254 74 G HA3 -0.292 3.651 3.960 -0.029 0.000 0.254 74 G C 0.161 175.082 174.900 0.036 0.000 0.982 74 G CA 0.268 45.404 45.100 0.060 0.000 0.632 74 G HN 0.411 nan 8.290 nan 0.000 0.529 75 I N 1.476 122.060 120.570 0.022 0.000 2.377 75 I HA 0.450 4.602 4.170 -0.029 0.000 0.293 75 I C 0.917 176.969 176.117 -0.108 0.000 0.987 75 I CA -1.727 59.570 61.300 -0.005 0.000 1.185 75 I CB 1.356 39.377 38.000 0.035 0.000 1.341 75 I HN -0.002 nan 8.210 nan 0.000 0.455 76 I N 5.495 125.942 120.570 -0.205 0.000 2.505 76 I HA -0.025 4.127 4.170 -0.029 0.000 0.287 76 I C 1.541 177.337 176.117 -0.534 0.000 1.104 76 I CA 0.278 61.286 61.300 -0.486 0.000 1.387 76 I CB 0.761 38.223 38.000 -0.896 0.000 1.404 76 I HN 0.754 nan 8.210 nan 0.000 0.528 77 T N 1.326 115.626 114.554 -0.422 0.000 3.023 77 T HA 0.063 4.396 4.350 -0.029 0.000 0.249 77 T C 0.718 175.229 174.700 -0.315 0.000 1.050 77 T CA -0.072 61.860 62.100 -0.281 0.000 1.088 77 T CB 0.169 68.950 68.868 -0.145 0.000 0.946 77 T HN 0.483 nan 8.240 nan 0.000 0.480 78 N N -0.444 118.021 118.700 -0.392 0.000 2.448 78 N HA 0.230 4.952 4.740 -0.029 0.000 0.279 78 N C -0.778 174.554 175.510 -0.295 0.000 1.025 78 N CA -0.690 52.214 53.050 -0.245 0.000 0.898 78 N CB 1.328 39.743 38.487 -0.120 0.000 1.303 78 N HN 0.306 nan 8.380 nan 0.000 0.495 79 W N 1.848 123.157 121.300 0.015 0.000 2.494 79 W HA 0.091 4.733 4.660 -0.029 0.000 0.286 79 W C 1.533 178.078 176.519 0.043 0.000 1.218 79 W CA 0.035 57.401 57.345 0.036 0.000 1.313 79 W CB 0.353 29.866 29.460 0.088 0.000 1.105 79 W HN 0.478 nan 8.180 nan 0.000 0.561 80 D N 0.478 121.019 120.400 0.235 0.000 2.117 80 D HA -0.167 4.455 4.640 -0.029 0.000 0.197 80 D C 1.428 177.781 176.300 0.088 0.000 0.987 80 D CA 1.583 55.676 54.000 0.155 0.000 0.829 80 D CB -0.539 40.325 40.800 0.106 0.000 0.961 80 D HN 0.074 nan 8.370 nan 0.000 0.460 81 D N -0.121 120.291 120.400 0.020 0.000 2.117 81 D HA -0.134 4.488 4.640 -0.029 0.000 0.197 81 D C 1.921 178.172 176.300 -0.081 0.000 0.987 81 D CA 0.580 54.555 54.000 -0.040 0.000 0.829 81 D CB -0.247 40.503 40.800 -0.083 0.000 0.961 81 D HN 0.100 nan 8.370 nan 0.000 0.460 82 M N 0.812 120.328 119.600 -0.141 0.000 2.159 82 M HA -0.115 4.348 4.480 -0.029 0.000 0.263 82 M C 1.630 177.796 176.300 -0.223 0.000 1.063 82 M CA 1.478 56.566 55.300 -0.353 0.000 1.110 82 M CB -0.146 32.153 32.600 -0.501 0.000 1.374 82 M HN -0.049 nan 8.290 nan 0.000 0.411 83 E N -0.396 119.908 120.200 0.173 0.000 2.085 83 E HA -0.244 4.088 4.350 -0.029 0.000 0.194 83 E C 1.937 178.826 176.600 0.483 0.000 0.994 83 E CA 1.476 58.192 56.400 0.528 0.000 0.801 83 E CB -0.164 29.788 29.700 0.420 0.000 0.743 83 E HN 0.564 nan 8.360 nan 0.000 0.453 84 K N 0.452 120.989 120.400 0.229 0.000 2.057 84 K HA -0.131 4.171 4.320 -0.029 0.000 0.207 84 K C 2.164 178.896 176.600 0.221 0.000 1.049 84 K CA 1.114 57.512 56.287 0.185 0.000 0.931 84 K CB -0.118 32.406 32.500 0.040 0.000 0.714 84 K HN 0.159 nan 8.250 nan 0.000 0.440 85 I N -0.294 120.327 120.570 0.085 0.000 2.252 85 I HA -0.241 3.911 4.170 -0.029 0.000 0.245 85 I C 2.090 178.314 176.117 0.178 0.000 1.102 85 I CA 0.986 62.333 61.300 0.078 0.000 1.385 85 I CB -0.310 37.645 38.000 -0.075 0.000 1.064 85 I HN 0.311 nan 8.210 nan 0.000 0.414 86 W N 0.672 122.051 121.300 0.132 0.000 2.363 86 W HA -0.187 4.456 4.660 -0.028 0.000 0.296 86 W C 2.657 179.159 176.519 -0.028 0.000 1.212 86 W CA 1.132 58.384 57.345 -0.155 0.000 1.260 86 W CB -1.364 27.915 29.460 -0.302 0.000 1.131 86 W HN 0.336 nan 8.180 nan 0.000 0.530 87 H N -0.858 118.558 119.070 0.577 0.000 2.387 87 H HA -0.194 4.337 4.556 -0.043 0.000 0.299 87 H C 1.887 177.516 175.328 0.502 0.000 1.090 87 H CA 2.285 58.766 56.048 0.722 0.000 1.332 87 H CB -0.332 29.796 29.762 0.609 0.000 1.386 87 H HN 0.141 nan 8.280 nan 0.000 0.516 88 H N -0.174 119.092 119.070 0.328 0.000 2.462 88 H HA -0.016 4.522 4.556 -0.030 0.000 0.292 88 H C 1.960 177.206 175.328 -0.137 0.000 1.049 88 H CA 1.713 57.810 56.048 0.083 0.000 1.334 88 H CB 0.195 29.922 29.762 -0.058 0.000 1.404 88 H HN 0.254 nan 8.280 nan 0.000 0.544 89 T N -0.196 114.302 114.554 -0.095 0.000 2.737 89 T HA -0.101 4.231 4.350 -0.029 0.000 0.265 89 T C 1.462 175.958 174.700 -0.339 0.000 1.038 89 T CA 1.449 63.405 62.100 -0.239 0.000 1.144 89 T CB -0.316 68.389 68.868 -0.272 0.000 0.866 89 T HN 0.175 nan 8.240 nan 0.000 0.434 90 F N 0.082 119.906 119.950 -0.210 0.000 2.074 90 F HA 0.114 4.624 4.527 -0.028 0.000 0.293 90 F C 2.164 177.691 175.800 -0.454 0.000 1.116 90 F CA 0.637 58.381 58.000 -0.427 0.000 1.212 90 F CB -0.963 37.602 39.000 -0.724 0.000 0.998 90 F HN 0.151 nan 8.300 nan 0.000 0.471 91 Y N -0.250 120.073 120.300 0.040 0.000 2.231 91 Y HA -0.038 4.488 4.550 -0.040 0.000 0.294 91 Y C 2.130 177.968 175.900 -0.103 0.000 1.120 91 Y CA 1.085 59.158 58.100 -0.045 0.000 1.141 91 Y CB -1.002 37.378 38.460 -0.133 0.000 1.022 91 Y HN -0.030 nan 8.280 nan 0.000 0.523 92 N N -0.417 118.226 118.700 -0.096 0.000 2.182 92 N HA -0.097 4.625 4.740 -0.029 0.000 0.186 92 N C 1.673 176.993 175.510 -0.317 0.000 1.036 92 N CA 1.349 54.212 53.050 -0.311 0.000 0.850 92 N CB -0.114 37.862 38.487 -0.852 0.000 1.010 92 N HN 0.157 nan 8.380 nan 0.000 0.432 93 E N 0.822 120.776 120.200 -0.410 0.000 2.004 93 E HA 0.021 4.353 4.350 -0.029 0.000 0.192 93 E C 2.076 178.598 176.600 -0.130 0.000 0.987 93 E CA 0.674 56.904 56.400 -0.283 0.000 0.822 93 E CB -0.596 28.895 29.700 -0.349 0.000 0.779 93 E HN 0.266 nan 8.360 nan 0.000 0.458 94 L N 0.301 121.450 121.223 -0.123 0.000 2.291 94 L HA 0.024 4.346 4.340 -0.029 0.000 0.214 94 L C 0.420 177.310 176.870 0.034 0.000 1.120 94 L CA 0.306 55.107 54.840 -0.065 0.000 0.799 94 L CB -0.276 41.668 42.059 -0.191 0.000 0.925 94 L HN 0.162 nan 8.230 nan 0.000 0.446 95 R N 0.249 120.749 120.500 0.000 0.000 3.264 95 R HA -0.138 4.184 4.340 -0.029 0.000 0.251 95 R C -0.667 175.685 176.300 0.086 0.000 0.971 95 R CA 0.629 56.756 56.100 0.046 0.000 0.658 95 R CB -2.075 28.258 30.300 0.055 0.000 1.095 95 R HN 0.358 nan 8.270 nan 0.000 0.443 96 V N -4.030 115.914 119.914 0.050 0.000 3.130 96 V HA 0.921 5.024 4.120 -0.029 0.000 0.310 96 V C -0.158 175.924 176.094 -0.019 0.000 1.158 96 V CA -0.627 61.739 62.300 0.110 0.000 1.029 96 V CB 2.399 34.343 31.823 0.203 0.000 1.057 96 V HN 0.252 nan 8.190 nan 0.000 0.436 97 A N 2.369 125.220 122.820 0.052 0.000 2.269 97 A HA 0.748 5.051 4.320 -0.029 0.000 0.302 97 A C -1.532 175.962 177.584 -0.150 0.000 1.266 97 A CA -1.479 50.522 52.037 -0.060 0.000 0.894 97 A CB 0.454 19.446 19.000 -0.013 0.000 1.147 97 A HN 0.799 nan 8.150 nan 0.000 0.537 98 P HA -0.225 nan 4.420 nan 0.000 0.216 98 P C 1.163 178.276 177.300 -0.312 0.000 1.150 98 P CA 1.596 64.289 63.100 -0.678 0.000 0.843 98 P CB 0.213 31.317 31.700 -0.993 0.000 0.787 99 E N 0.048 120.133 120.200 -0.191 0.000 2.511 99 E HA -0.118 4.214 4.350 -0.029 0.000 0.196 99 E C 0.889 177.399 176.600 -0.149 0.000 1.066 99 E CA 0.805 57.132 56.400 -0.122 0.000 0.871 99 E CB -0.552 29.112 29.700 -0.060 0.000 0.863 99 E HN 0.422 nan 8.360 nan 0.000 0.520 100 E N 0.277 120.343 120.200 -0.223 0.000 2.481 100 E HA 0.099 4.431 4.350 -0.029 0.000 0.198 100 E C -0.251 175.968 176.600 -0.635 0.000 1.027 100 E CA 0.047 56.210 56.400 -0.395 0.000 0.900 100 E CB 0.333 29.765 29.700 -0.446 0.000 0.993 100 E HN 0.281 nan 8.360 nan 0.000 0.482 101 H N 0.518 119.536 119.070 -0.087 0.000 2.856 101 H HA 0.226 4.764 4.556 -0.030 0.000 0.355 101 H C -2.628 172.616 175.328 -0.139 0.000 1.079 101 H CA -2.253 53.749 56.048 -0.076 0.000 1.240 101 H CB 1.754 31.520 29.762 0.007 0.000 1.701 101 H HN -0.061 nan 8.280 nan 0.000 0.527 102 P HA 0.064 nan 4.420 nan 0.000 0.271 102 P C -0.342 176.908 177.300 -0.083 0.000 1.216 102 P CA -0.197 62.707 63.100 -0.326 0.000 0.771 102 P CB 0.778 31.909 31.700 -0.947 0.000 0.864 103 T N 3.906 118.493 114.554 0.055 0.000 2.779 103 T HA 0.379 4.711 4.350 -0.029 0.000 0.280 103 T C -0.211 174.686 174.700 0.327 0.000 0.987 103 T CA -0.459 61.739 62.100 0.163 0.000 0.966 103 T CB 0.832 69.730 68.868 0.051 0.000 0.933 103 T HN 0.232 nan 8.240 nan 0.000 0.442 104 L N 5.284 126.686 121.223 0.298 0.000 2.262 104 L HA 0.563 4.886 4.340 -0.029 0.000 0.288 104 L C -0.951 175.958 176.870 0.065 0.000 1.035 104 L CA -0.363 54.600 54.840 0.204 0.000 0.820 104 L CB -0.002 42.118 42.059 0.102 0.000 1.204 104 L HN 0.584 nan 8.230 nan 0.000 0.424 105 L N 3.622 124.870 121.223 0.042 0.000 2.416 105 L HA 0.686 5.009 4.340 -0.029 0.000 0.262 105 L C 0.491 177.383 176.870 0.037 0.000 1.093 105 L CA -0.643 54.212 54.840 0.026 0.000 0.801 105 L CB 1.715 43.771 42.059 -0.006 0.000 1.191 105 L HN 0.723 nan 8.230 nan 0.000 0.459 106 T N -1.598 112.995 114.554 0.065 0.000 2.908 106 T HA 0.672 5.005 4.350 -0.029 0.000 0.290 106 T C -0.779 173.958 174.700 0.061 0.000 1.034 106 T CA -0.808 61.319 62.100 0.044 0.000 1.010 106 T CB 2.151 71.043 68.868 0.040 0.000 1.068 106 T HN 0.758 nan 8.240 nan 0.000 0.481 107 E N 1.026 121.245 120.200 0.030 0.000 2.416 107 E HA 0.693 5.025 4.350 -0.029 0.000 0.273 107 E C -0.746 175.848 176.600 -0.010 0.000 0.935 107 E CA -1.655 54.765 56.400 0.032 0.000 0.784 107 E CB 1.716 31.440 29.700 0.040 0.000 1.301 107 E HN 0.856 nan 8.360 nan 0.000 0.454 108 A N 1.742 124.553 122.820 -0.014 0.000 2.351 108 A HA 0.473 4.776 4.320 -0.029 0.000 0.257 108 A C -2.244 175.243 177.584 -0.162 0.000 1.087 108 A CA -1.276 50.711 52.037 -0.083 0.000 0.798 108 A CB -0.405 18.589 19.000 -0.010 0.000 1.033 108 A HN 0.489 nan 8.150 nan 0.000 0.488 109 P HA 0.215 nan 4.420 nan 0.000 0.266 109 P C -0.008 177.174 177.300 -0.197 0.000 1.195 109 P CA 0.242 63.146 63.100 -0.326 0.000 0.768 109 P CB 0.161 31.536 31.700 -0.540 0.000 0.838 110 L N -1.537 119.628 121.223 -0.097 0.000 3.737 110 L HA -0.278 4.044 4.340 -0.029 0.000 0.418 110 L C 0.475 177.344 176.870 -0.003 0.000 1.216 110 L CA -0.019 54.797 54.840 -0.040 0.000 0.915 110 L CB -1.846 40.195 42.059 -0.029 0.000 1.834 110 L HN 0.524 nan 8.230 nan 0.000 0.943 111 N N 1.753 120.456 118.700 0.004 0.000 2.483 111 N HA 0.291 5.014 4.740 -0.029 0.000 0.264 111 N C -2.064 173.485 175.510 0.064 0.000 1.197 111 N CA -1.103 51.975 53.050 0.046 0.000 0.927 111 N CB 0.758 39.278 38.487 0.055 0.000 1.065 111 N HN -0.027 nan 8.380 nan 0.000 0.461 112 P HA -0.015 nan 4.420 nan 0.000 0.266 112 P C 0.677 178.040 177.300 0.105 0.000 1.195 112 P CA -0.118 63.032 63.100 0.083 0.000 0.768 112 P CB 0.604 32.360 31.700 0.095 0.000 0.838 113 K N 3.077 123.530 120.400 0.088 0.000 2.032 113 K HA -0.309 3.993 4.320 -0.029 0.000 0.218 113 K C 1.753 178.446 176.600 0.156 0.000 1.054 113 K CA 2.276 58.637 56.287 0.124 0.000 0.941 113 K CB -0.757 31.775 32.500 0.054 0.000 0.720 113 K HN 0.485 nan 8.250 nan 0.000 0.449 114 A N 1.646 124.540 122.820 0.123 0.000 1.986 114 A HA -0.248 4.055 4.320 -0.029 0.000 0.220 114 A C 2.007 179.667 177.584 0.128 0.000 1.171 114 A CA 1.939 54.042 52.037 0.111 0.000 0.640 114 A CB -0.882 18.174 19.000 0.094 0.000 0.811 114 A HN 0.614 nan 8.150 nan 0.000 0.451 115 N N -0.421 118.400 118.700 0.202 0.000 2.084 115 N HA -0.207 4.516 4.740 -0.029 0.000 0.190 115 N C 2.088 177.772 175.510 0.290 0.000 1.030 115 N CA 1.613 54.871 53.050 0.348 0.000 0.849 115 N CB -0.206 38.486 38.487 0.342 0.000 1.012 115 N HN 0.622 nan 8.380 nan 0.000 0.423 116 R N 1.065 121.682 120.500 0.195 0.000 2.096 116 R HA -0.073 4.250 4.340 -0.029 0.000 0.235 116 R C 1.846 178.189 176.300 0.071 0.000 1.127 116 R CA 1.442 57.623 56.100 0.135 0.000 0.968 116 R CB -0.021 30.335 30.300 0.093 0.000 0.861 116 R HN 0.325 nan 8.270 nan 0.000 0.440 117 E N 0.093 120.333 120.200 0.068 0.000 2.110 117 E HA -0.221 4.111 4.350 -0.029 0.000 0.193 117 E C 1.828 178.410 176.600 -0.030 0.000 0.988 117 E CA 1.136 57.555 56.400 0.032 0.000 0.804 117 E CB 0.028 29.775 29.700 0.078 0.000 0.745 117 E HN 0.101 nan 8.360 nan 0.000 0.458 118 K N 1.038 121.364 120.400 -0.123 0.000 2.097 118 K HA -0.086 4.216 4.320 -0.029 0.000 0.205 118 K C 1.896 178.333 176.600 -0.271 0.000 1.050 118 K CA 1.274 57.341 56.287 -0.367 0.000 0.938 118 K CB -0.077 31.878 32.500 -0.907 0.000 0.718 118 K HN 0.046 nan 8.250 nan 0.000 0.442 119 M N -0.332 119.241 119.600 -0.044 0.000 2.086 119 M HA -0.164 4.298 4.480 -0.029 0.000 0.261 119 M C 1.981 178.257 176.300 -0.041 0.000 1.067 119 M CA 2.109 57.508 55.300 0.164 0.000 1.116 119 M CB -0.578 32.190 32.600 0.279 0.000 1.348 119 M HN 0.101 nan 8.290 nan 0.000 0.407 120 T N -0.016 114.499 114.554 -0.065 0.000 2.652 120 T HA -0.256 4.076 4.350 -0.029 0.000 0.267 120 T C 1.764 176.375 174.700 -0.150 0.000 1.039 120 T CA 1.631 63.658 62.100 -0.122 0.000 1.153 120 T CB -0.403 68.444 68.868 -0.035 0.000 0.863 120 T HN 0.459 nan 8.240 nan 0.000 0.428 121 Q N 0.189 119.939 119.800 -0.082 0.000 2.112 121 Q HA -0.142 4.180 4.340 -0.029 0.000 0.206 121 Q C 2.357 178.363 176.000 0.011 0.000 0.987 121 Q CA 1.568 57.361 55.803 -0.017 0.000 0.858 121 Q CB -0.328 28.431 28.738 0.035 0.000 0.905 121 Q HN 0.566 nan 8.270 nan 0.000 0.420 122 I N 0.028 120.613 120.570 0.025 0.000 2.252 122 I HA -0.288 3.864 4.170 -0.029 0.000 0.245 122 I C 2.443 178.659 176.117 0.165 0.000 1.102 122 I CA 0.691 62.070 61.300 0.131 0.000 1.385 122 I CB -0.216 37.987 38.000 0.338 0.000 1.064 122 I HN 0.303 nan 8.210 nan 0.000 0.414 123 M N -0.255 119.355 119.600 0.016 0.000 2.117 123 M HA -0.171 4.291 4.480 -0.029 0.000 0.262 123 M C 2.348 178.568 176.300 -0.133 0.000 1.065 123 M CA 2.011 57.269 55.300 -0.070 0.000 1.114 123 M CB -0.946 31.394 32.600 -0.433 0.000 1.361 123 M HN 0.146 nan 8.290 nan 0.000 0.408 124 F N 0.553 120.434 119.950 -0.115 0.000 2.293 124 F HA -0.075 4.437 4.527 -0.027 0.000 0.297 124 F C 2.394 178.201 175.800 0.011 0.000 1.089 124 F CA 1.025 58.957 58.000 -0.114 0.000 1.377 124 F CB -0.362 38.393 39.000 -0.409 0.000 1.051 124 F HN 0.268 nan 8.300 nan 0.000 0.511 125 E N -1.259 119.057 120.200 0.194 0.000 2.162 125 E HA -0.012 4.320 4.350 -0.029 0.000 0.193 125 E C 1.926 178.551 176.600 0.041 0.000 0.953 125 E CA 1.238 57.726 56.400 0.147 0.000 0.849 125 E CB -0.159 29.634 29.700 0.155 0.000 0.810 125 E HN 0.217 nan 8.360 nan 0.000 0.470 126 T N 0.388 114.918 114.554 -0.041 0.000 2.976 126 T HA 0.036 4.368 4.350 -0.029 0.000 0.257 126 T C 1.124 175.593 174.700 -0.384 0.000 1.051 126 T CA 0.675 62.630 62.100 -0.241 0.000 1.141 126 T CB -0.030 68.621 68.868 -0.362 0.000 0.881 126 T HN 0.021 nan 8.240 nan 0.000 0.461 127 F N 1.123 121.102 119.950 0.048 0.000 2.721 127 F HA 0.360 4.865 4.527 -0.036 0.000 0.301 127 F C 0.762 176.496 175.800 -0.110 0.000 1.096 127 F CA -0.862 57.112 58.000 -0.044 0.000 1.308 127 F CB -0.830 38.097 39.000 -0.122 0.000 1.086 127 F HN 0.054 nan 8.300 nan 0.000 0.587 128 N N 0.195 118.948 118.700 0.089 0.000 2.721 128 N HA -0.164 4.559 4.740 -0.029 0.000 0.249 128 N C -0.215 175.316 175.510 0.036 0.000 1.072 128 N CA 0.271 53.369 53.050 0.081 0.000 0.710 128 N CB -1.456 37.065 38.487 0.056 0.000 0.993 128 N HN 0.180 nan 8.380 nan 0.000 0.547 129 V N -2.043 117.851 119.914 -0.032 0.000 2.843 129 V HA 0.190 4.293 4.120 -0.029 0.000 0.305 129 V C -0.646 175.462 176.094 0.022 0.000 1.065 129 V CA -0.778 61.456 62.300 -0.109 0.000 1.116 129 V CB 0.949 32.618 31.823 -0.257 0.000 0.968 129 V HN -0.027 nan 8.190 nan 0.000 0.487 130 P HA 0.168 nan 4.420 nan 0.000 0.218 130 P C 0.363 177.731 177.300 0.115 0.000 1.152 130 P CA 1.736 64.859 63.100 0.039 0.000 0.826 130 P CB 0.330 31.990 31.700 -0.066 0.000 0.790 131 A N -0.943 121.879 122.820 0.002 0.000 2.587 131 A HA 0.823 5.126 4.320 -0.029 0.000 0.293 131 A C -0.912 176.700 177.584 0.048 0.000 1.087 131 A CA -0.520 51.560 52.037 0.072 0.000 0.692 131 A CB 1.355 20.236 19.000 -0.199 0.000 1.291 131 A HN 0.121 nan 8.150 nan 0.000 0.407 132 M N -0.475 119.335 119.600 0.349 0.000 2.732 132 M HA 0.835 5.297 4.480 -0.029 0.000 0.272 132 M C -1.571 175.062 176.300 0.554 0.000 1.203 132 M CA -0.528 55.005 55.300 0.390 0.000 0.841 132 M CB 1.269 33.766 32.600 -0.172 0.000 1.685 132 M HN 1.155 nan 8.290 nan 0.000 0.492 133 Y N -0.094 120.337 120.300 0.218 0.000 2.558 133 Y HA 0.756 5.288 4.550 -0.030 0.000 0.333 133 Y C -2.110 173.809 175.900 0.030 0.000 1.125 133 Y CA -0.950 57.198 58.100 0.080 0.000 1.039 133 Y CB 2.040 40.491 38.460 -0.016 0.000 1.331 133 Y HN 0.787 nan 8.280 nan 0.000 0.456 134 V N 4.804 124.439 119.914 -0.464 0.000 2.384 134 V HA 0.881 4.984 4.120 -0.029 0.000 0.287 134 V C -0.167 175.749 176.094 -0.298 0.000 1.020 134 V CA -0.341 61.802 62.300 -0.260 0.000 0.850 134 V CB 0.876 32.589 31.823 -0.183 0.000 0.987 134 V HN 0.881 nan 8.190 nan 0.000 0.436 135 A N 5.347 128.136 122.820 -0.051 0.000 2.337 135 A HA 0.873 5.175 4.320 -0.029 0.000 0.331 135 A C -0.464 177.117 177.584 -0.004 0.000 1.137 135 A CA -0.781 51.273 52.037 0.028 0.000 0.807 135 A CB 0.884 19.931 19.000 0.078 0.000 1.250 135 A HN 0.781 nan 8.150 nan 0.000 0.468 136 I N 1.777 122.346 120.570 -0.002 0.000 2.416 136 I HA 0.031 4.183 4.170 -0.029 0.000 0.288 136 I C 1.253 177.336 176.117 -0.058 0.000 1.051 136 I CA 0.052 61.329 61.300 -0.040 0.000 1.375 136 I CB 1.162 39.134 38.000 -0.048 0.000 1.407 136 I HN 0.889 nan 8.210 nan 0.000 0.516 137 Q N 4.508 124.273 119.800 -0.058 0.000 2.096 137 Q HA -0.207 4.115 4.340 -0.029 0.000 0.204 137 Q C 2.278 178.237 176.000 -0.068 0.000 0.982 137 Q CA 2.011 57.786 55.803 -0.047 0.000 0.850 137 Q CB -0.081 28.640 28.738 -0.028 0.000 0.901 137 Q HN 0.913 nan 8.270 nan 0.000 0.422 138 A N 0.114 122.879 122.820 -0.092 0.000 1.933 138 A HA -0.134 4.169 4.320 -0.029 0.000 0.218 138 A C 2.298 179.787 177.584 -0.158 0.000 1.175 138 A CA 1.327 53.304 52.037 -0.098 0.000 0.628 138 A CB -0.579 18.365 19.000 -0.094 0.000 0.814 138 A HN 0.222 nan 8.150 nan 0.000 0.444 139 V N 0.031 119.820 119.914 -0.209 0.000 2.358 139 V HA -0.227 3.875 4.120 -0.029 0.000 0.246 139 V C 2.534 178.277 176.094 -0.585 0.000 1.047 139 V CA 1.762 63.816 62.300 -0.410 0.000 1.035 139 V CB -0.785 30.828 31.823 -0.350 0.000 0.658 139 V HN 0.556 nan 8.190 nan 0.000 0.452 140 L N -0.122 120.943 121.223 -0.263 0.000 2.042 140 L HA -0.182 4.141 4.340 -0.029 0.000 0.210 140 L C 2.686 179.514 176.870 -0.070 0.000 1.076 140 L CA 1.729 56.522 54.840 -0.078 0.000 0.749 140 L CB -0.628 41.419 42.059 -0.019 0.000 0.893 140 L HN 0.318 nan 8.230 nan 0.000 0.432 141 S N 0.041 115.691 115.700 -0.083 0.000 2.359 141 S HA -0.228 4.224 4.470 -0.029 0.000 0.224 141 S C 1.842 176.409 174.600 -0.055 0.000 1.035 141 S CA 1.524 59.700 58.200 -0.040 0.000 1.018 141 S CB -0.423 62.756 63.200 -0.034 0.000 0.876 141 S HN 0.240 nan 8.310 nan 0.000 0.448 142 L N 0.868 122.008 121.223 -0.139 0.000 1.989 142 L HA -0.138 4.185 4.340 -0.029 0.000 0.211 142 L C 2.015 178.850 176.870 -0.059 0.000 1.071 142 L CA 1.862 56.621 54.840 -0.136 0.000 0.749 142 L CB -0.939 40.977 42.059 -0.238 0.000 0.890 142 L HN 0.259 nan 8.230 nan 0.000 0.431 143 Y N -0.052 120.217 120.300 -0.052 0.000 2.151 143 Y HA -0.237 4.295 4.550 -0.030 0.000 0.284 143 Y C 2.599 178.469 175.900 -0.049 0.000 1.166 143 Y CA 0.987 59.046 58.100 -0.068 0.000 1.163 143 Y CB -1.618 36.778 38.460 -0.106 0.000 0.974 143 Y HN 0.320 nan 8.280 nan 0.000 0.511 144 A N -0.199 122.687 122.820 0.111 0.000 1.978 144 A HA -0.203 4.099 4.320 -0.029 0.000 0.220 144 A C 2.322 179.941 177.584 0.059 0.000 1.170 144 A CA 2.045 54.125 52.037 0.072 0.000 0.636 144 A CB -1.036 18.004 19.000 0.068 0.000 0.810 144 A HN 0.478 nan 8.150 nan 0.000 0.448 145 S N -1.497 114.232 115.700 0.048 0.000 2.603 145 S HA 0.367 4.819 4.470 -0.029 0.000 0.220 145 S C 1.243 175.868 174.600 0.041 0.000 0.967 145 S CA 0.928 59.152 58.200 0.039 0.000 0.920 145 S CB -0.644 62.573 63.200 0.027 0.000 0.773 145 S HN 1.981 nan 8.310 nan 0.000 0.529 146 G N 1.078 109.909 108.800 0.052 0.000 2.225 146 G HA2 -0.248 3.694 3.960 -0.029 0.000 0.264 146 G HA3 -0.248 3.694 3.960 -0.029 0.000 0.264 146 G C -0.128 174.800 174.900 0.047 0.000 1.060 146 G CA -0.064 45.063 45.100 0.045 0.000 0.833 146 G HN 0.640 nan 8.290 nan 0.000 0.498 147 R N -1.091 119.446 120.500 0.062 0.000 2.686 147 R HA 0.627 4.949 4.340 -0.029 0.000 0.283 147 R C 1.266 177.612 176.300 0.076 0.000 0.978 147 R CA -0.146 55.982 56.100 0.047 0.000 0.897 147 R CB 1.329 31.642 30.300 0.022 0.000 1.192 147 R HN 0.295 nan 8.270 nan 0.000 0.457 148 T N -2.796 111.790 114.554 0.053 0.000 3.069 148 T HA 0.149 4.482 4.350 -0.029 0.000 0.252 148 T C 0.388 175.080 174.700 -0.012 0.000 1.053 148 T CA 0.213 62.349 62.100 0.060 0.000 0.964 148 T CB 0.371 69.249 68.868 0.017 0.000 1.005 148 T HN 0.411 nan 8.240 nan 0.000 0.532 149 T N 0.336 114.885 114.554 -0.010 0.000 2.956 149 T HA 0.698 5.031 4.350 -0.029 0.000 0.312 149 T C -0.316 174.397 174.700 0.021 0.000 1.151 149 T CA -0.189 61.918 62.100 0.011 0.000 1.024 149 T CB 1.778 70.662 68.868 0.027 0.000 1.140 149 T HN 0.711 nan 8.240 nan 0.000 0.473 150 G N 1.079 109.896 108.800 0.028 0.000 2.359 150 G HA2 0.399 4.342 3.960 -0.029 0.000 0.293 150 G HA3 0.399 4.342 3.960 -0.029 0.000 0.293 150 G C -2.163 172.736 174.900 -0.002 0.000 1.300 150 G CA -0.870 44.240 45.100 0.017 0.000 0.888 150 G HN 0.867 nan 8.290 nan 0.000 0.541 151 I N 0.775 121.341 120.570 -0.006 0.000 2.389 151 I HA 0.625 4.777 4.170 -0.029 0.000 0.288 151 I C -0.451 175.661 176.117 -0.007 0.000 0.999 151 I CA -1.014 60.276 61.300 -0.017 0.000 1.129 151 I CB 1.441 39.420 38.000 -0.034 0.000 1.288 151 I HN 0.359 nan 8.210 nan 0.000 0.444 152 V N 7.936 127.841 119.914 -0.015 0.000 2.427 152 V HA 0.308 4.410 4.120 -0.029 0.000 0.286 152 V C -0.260 175.837 176.094 0.005 0.000 1.034 152 V CA -0.693 61.601 62.300 -0.011 0.000 0.893 152 V CB 1.553 33.355 31.823 -0.036 0.000 0.982 152 V HN 0.522 nan 8.190 nan 0.000 0.452 153 L N 4.456 125.687 121.223 0.013 0.000 2.272 153 L HA 0.581 4.904 4.340 -0.029 0.000 0.284 153 L C -0.569 176.310 176.870 0.015 0.000 1.045 153 L CA 0.182 55.032 54.840 0.017 0.000 0.842 153 L CB 0.822 42.893 42.059 0.019 0.000 1.224 153 L HN 0.650 nan 8.230 nan 0.000 0.430 154 D N 2.724 123.141 120.400 0.028 0.000 2.414 154 D HA 0.396 5.018 4.640 -0.029 0.000 0.232 154 D C -1.236 175.083 176.300 0.032 0.000 1.070 154 D CA 0.162 54.179 54.000 0.029 0.000 0.839 154 D CB 1.389 42.212 40.800 0.038 0.000 1.079 154 D HN 0.399 nan 8.370 nan 0.000 0.521 155 S N 2.431 118.135 115.700 0.006 0.000 2.707 155 S HA 0.745 5.197 4.470 -0.029 0.000 0.303 155 S C 0.153 174.745 174.600 -0.014 0.000 1.132 155 S CA -0.446 57.750 58.200 -0.007 0.000 1.046 155 S CB 0.882 64.072 63.200 -0.017 0.000 1.004 155 S HN 0.488 nan 8.310 nan 0.000 0.483 156 G N 2.536 111.328 108.800 -0.012 0.000 3.310 156 G HA2 0.267 4.209 3.960 -0.029 0.000 0.176 156 G HA3 0.267 4.209 3.960 -0.029 0.000 0.176 156 G C 0.140 175.019 174.900 -0.035 0.000 1.307 156 G CA -0.037 45.047 45.100 -0.027 0.000 0.935 156 G HN 0.608 nan 8.290 nan 0.000 0.628 157 D N -1.412 118.963 120.400 -0.041 0.000 2.301 157 D HA 0.153 4.775 4.640 -0.029 0.000 0.206 157 D C 2.065 178.324 176.300 -0.067 0.000 0.979 157 D CA 1.309 55.274 54.000 -0.058 0.000 0.874 157 D CB 0.142 40.901 40.800 -0.068 0.000 0.968 157 D HN 0.362 nan 8.370 nan 0.000 0.510 158 G N -0.642 108.131 108.800 -0.045 0.000 2.815 158 G HA2 0.351 4.293 3.960 -0.029 0.000 0.215 158 G HA3 0.351 4.293 3.960 -0.029 0.000 0.215 158 G C -0.210 174.738 174.900 0.079 0.000 1.054 158 G CA 0.154 45.244 45.100 -0.017 0.000 0.832 158 G HN 0.176 nan 8.290 nan 0.000 0.557 159 V N 0.172 120.102 119.914 0.027 0.000 3.147 159 V HA 0.670 4.772 4.120 -0.029 0.000 0.299 159 V C -1.563 174.493 176.094 -0.063 0.000 1.302 159 V CA -0.446 61.840 62.300 -0.023 0.000 1.015 159 V CB 2.380 34.205 31.823 0.004 0.000 1.086 159 V HN 0.044 nan 8.190 nan 0.000 0.437 160 T N 3.985 118.434 114.554 -0.176 0.000 2.812 160 T HA 0.692 5.024 4.350 -0.029 0.000 0.282 160 T C -1.212 173.319 174.700 -0.282 0.000 0.990 160 T CA -0.237 61.774 62.100 -0.148 0.000 0.960 160 T CB 0.941 69.732 68.868 -0.129 0.000 0.948 160 T HN 0.778 nan 8.240 nan 0.000 0.438 161 H N 1.511 120.557 119.070 -0.040 0.000 2.690 161 H HA 0.485 5.022 4.556 -0.030 0.000 0.368 161 H C -0.480 174.825 175.328 -0.039 0.000 1.150 161 H CA -0.718 55.306 56.048 -0.040 0.000 1.174 161 H CB 1.357 31.099 29.762 -0.034 0.000 1.684 161 H HN 0.490 nan 8.280 nan 0.000 0.538 162 N N 1.367 120.124 118.700 0.095 0.000 2.476 162 N HA 0.381 5.104 4.740 -0.029 0.000 0.257 162 N C -1.516 174.019 175.510 0.041 0.000 0.970 162 N CA -0.428 52.647 53.050 0.042 0.000 0.938 162 N CB 1.590 40.081 38.487 0.007 0.000 1.144 162 N HN 0.139 nan 8.380 nan 0.000 0.500 163 V N 3.899 123.823 119.914 0.016 0.000 2.349 163 V HA 0.468 4.570 4.120 -0.029 0.000 0.284 163 V C -2.180 173.901 176.094 -0.021 0.000 1.014 163 V CA -1.749 60.545 62.300 -0.011 0.000 0.826 163 V CB 1.146 32.944 31.823 -0.042 0.000 1.009 163 V HN 0.544 nan 8.190 nan 0.000 0.431 164 P HA 0.590 nan 4.420 nan 0.000 0.282 164 P C -0.841 176.467 177.300 0.012 0.000 1.249 164 P CA -0.322 62.770 63.100 -0.012 0.000 0.806 164 P CB 1.621 33.306 31.700 -0.025 0.000 0.984 165 I N 2.167 122.756 120.570 0.032 0.000 2.607 165 I HA 0.340 4.492 4.170 -0.029 0.000 0.290 165 I C -1.204 175.003 176.117 0.152 0.000 1.129 165 I CA -0.887 60.449 61.300 0.060 0.000 1.042 165 I CB 2.313 40.294 38.000 -0.031 0.000 1.242 165 I HN 0.281 nan 8.210 nan 0.000 0.421 166 Y N 4.869 125.200 120.300 0.051 0.000 2.361 166 Y HA 0.308 4.841 4.550 -0.030 0.000 0.337 166 Y C 0.417 176.392 175.900 0.124 0.000 0.965 166 Y CA -0.712 57.433 58.100 0.075 0.000 1.091 166 Y CB 1.330 39.839 38.460 0.081 0.000 1.182 166 Y HN 0.699 nan 8.280 nan 0.000 0.450 167 E N 4.341 124.358 120.200 -0.304 0.000 2.328 167 E HA -0.319 4.014 4.350 -0.029 0.000 0.233 167 E C 1.110 177.594 176.600 -0.194 0.000 1.219 167 E CA 1.046 57.300 56.400 -0.244 0.000 0.717 167 E CB -1.271 28.274 29.700 -0.259 0.000 1.210 167 E HN 1.239 nan 8.360 nan 0.000 0.381 168 G N -1.024 107.704 108.800 -0.119 0.000 2.320 168 G HA2 -0.377 3.566 3.960 -0.029 0.000 0.242 168 G HA3 -0.377 3.566 3.960 -0.029 0.000 0.242 168 G C -0.005 174.793 174.900 -0.170 0.000 1.033 168 G CA 0.453 45.476 45.100 -0.128 0.000 0.620 168 G HN 0.340 nan 8.290 nan 0.000 0.517 169 Y N 1.853 122.197 120.300 0.073 0.000 2.365 169 Y HA 0.606 5.138 4.550 -0.029 0.000 0.340 169 Y C 0.897 176.832 175.900 0.058 0.000 1.016 169 Y CA -0.327 57.819 58.100 0.076 0.000 1.196 169 Y CB 1.200 39.717 38.460 0.095 0.000 1.167 169 Y HN 0.464 nan 8.280 nan 0.000 0.509 170 A N 5.200 128.116 122.820 0.160 0.000 2.404 170 A HA 0.391 4.694 4.320 -0.029 0.000 0.273 170 A C -0.332 177.308 177.584 0.094 0.000 1.144 170 A CA -0.612 51.472 52.037 0.080 0.000 0.806 170 A CB -0.246 18.762 19.000 0.014 0.000 1.080 170 A HN 0.869 nan 8.150 nan 0.000 0.509 171 L N 5.207 126.477 121.223 0.079 0.000 2.407 171 L HA 0.195 4.517 4.340 -0.029 0.000 0.282 171 L C -1.462 175.431 176.870 0.038 0.000 1.110 171 L CA -1.313 53.569 54.840 0.070 0.000 0.863 171 L CB 0.909 43.001 42.059 0.054 0.000 1.207 171 L HN 0.562 nan 8.230 nan 0.000 0.454 172 P HA -0.120 nan 4.420 nan 0.000 0.220 172 P C 1.176 178.403 177.300 -0.121 0.000 1.152 172 P CA 1.122 64.178 63.100 -0.072 0.000 0.812 172 P CB 0.120 31.740 31.700 -0.134 0.000 0.792 173 H N -0.796 118.267 119.070 -0.011 0.000 2.546 173 H HA 0.220 4.759 4.556 -0.029 0.000 0.277 173 H C 1.340 176.652 175.328 -0.026 0.000 1.004 173 H CA 1.162 57.199 56.048 -0.018 0.000 1.231 173 H CB 0.056 29.803 29.762 -0.024 0.000 1.382 173 H HN 0.129 nan 8.280 nan 0.000 0.580 174 A N 0.583 123.440 122.820 0.062 0.000 2.390 174 A HA 0.215 4.517 4.320 -0.029 0.000 0.232 174 A C 0.891 178.474 177.584 -0.003 0.000 1.233 174 A CA -0.327 51.718 52.037 0.013 0.000 0.907 174 A CB 0.188 19.183 19.000 -0.009 0.000 0.967 174 A HN 0.082 nan 8.150 nan 0.000 0.512 175 I N 2.020 122.591 120.570 0.002 0.000 2.496 175 I HA 0.144 4.297 4.170 -0.029 0.000 0.285 175 I C -0.270 175.867 176.117 0.034 0.000 1.080 175 I CA 0.177 61.488 61.300 0.018 0.000 1.404 175 I CB 0.932 38.941 38.000 0.014 0.000 1.403 175 I HN 0.198 nan 8.210 nan 0.000 0.539 176 M N 7.007 126.632 119.600 0.042 0.000 2.294 176 M HA 0.445 4.908 4.480 -0.029 0.000 0.335 176 M C -0.339 175.964 176.300 0.005 0.000 1.079 176 M CA -0.390 54.915 55.300 0.010 0.000 0.982 176 M CB 1.619 34.205 32.600 -0.024 0.000 1.651 176 M HN 0.546 nan 8.290 nan 0.000 0.437 177 R N 2.524 122.980 120.500 -0.073 0.000 2.732 177 R HA 0.834 5.157 4.340 -0.029 0.000 0.278 177 R C -1.863 174.286 176.300 -0.251 0.000 0.976 177 R CA -0.736 55.195 56.100 -0.282 0.000 0.963 177 R CB 1.613 31.789 30.300 -0.207 0.000 1.150 177 R HN 0.580 nan 8.270 nan 0.000 0.478 178 L N 2.829 123.858 121.223 -0.323 0.000 2.596 178 L HA 0.328 4.651 4.340 -0.029 0.000 0.265 178 L C -1.765 174.961 176.870 -0.240 0.000 0.962 178 L CA -0.255 54.447 54.840 -0.229 0.000 0.891 178 L CB 1.984 43.936 42.059 -0.178 0.000 1.248 178 L HN 0.640 nan 8.230 nan 0.000 0.410 179 D N 5.934 126.185 120.400 -0.248 0.000 2.671 179 D HA 0.362 4.985 4.640 -0.029 0.000 0.228 179 D C -0.563 175.643 176.300 -0.157 0.000 1.102 179 D CA 0.794 54.623 54.000 -0.284 0.000 1.044 179 D CB -0.031 40.460 40.800 -0.515 0.000 1.113 179 D HN 0.455 nan 8.370 nan 0.000 0.480 180 L N 0.636 121.792 121.223 -0.111 0.000 2.661 180 L HA 0.626 4.948 4.340 -0.029 0.000 0.263 180 L C -1.409 175.423 176.870 -0.062 0.000 0.956 180 L CA -0.237 54.557 54.840 -0.077 0.000 0.918 180 L CB 0.869 42.870 42.059 -0.097 0.000 1.280 180 L HN 0.255 nan 8.230 nan 0.000 0.416 181 A N 2.930 125.730 122.820 -0.033 0.000 3.502 181 A HA 0.738 5.040 4.320 -0.029 0.000 0.264 181 A C 0.951 178.534 177.584 -0.001 0.000 1.099 181 A CA 0.205 52.231 52.037 -0.020 0.000 0.690 181 A CB 0.132 19.119 19.000 -0.022 0.000 1.449 181 A HN 0.764 nan 8.150 nan 0.000 0.700 182 G N -0.398 108.402 108.800 0.000 0.000 2.469 182 G HA2 -0.233 3.709 3.960 -0.029 0.000 0.219 182 G HA3 -0.233 3.709 3.960 -0.029 0.000 0.219 182 G C 1.488 176.384 174.900 -0.008 0.000 1.150 182 G CA 1.483 46.588 45.100 0.008 0.000 0.763 182 G HN 0.684 nan 8.290 nan 0.000 0.561 183 R N 0.038 120.511 120.500 -0.044 0.000 2.075 183 R HA -0.061 4.261 4.340 -0.029 0.000 0.232 183 R C 2.082 178.362 176.300 -0.034 0.000 1.126 183 R CA 1.442 57.502 56.100 -0.067 0.000 0.963 183 R CB -0.167 30.046 30.300 -0.146 0.000 0.858 183 R HN 0.219 nan 8.270 nan 0.000 0.435 184 D N 0.573 120.960 120.400 -0.022 0.000 2.117 184 D HA -0.151 4.472 4.640 -0.029 0.000 0.197 184 D C 1.929 178.247 176.300 0.029 0.000 0.987 184 D CA 1.047 55.046 54.000 -0.002 0.000 0.829 184 D CB -0.081 40.708 40.800 -0.018 0.000 0.961 184 D HN 0.277 nan 8.370 nan 0.000 0.460 185 L N 0.469 121.712 121.223 0.034 0.000 2.141 185 L HA -0.104 4.218 4.340 -0.029 0.000 0.209 185 L C 2.404 179.323 176.870 0.083 0.000 1.094 185 L CA 0.953 55.838 54.840 0.075 0.000 0.763 185 L CB -0.553 41.566 42.059 0.100 0.000 0.908 185 L HN -0.006 nan 8.230 nan 0.000 0.437 186 T N -1.090 113.487 114.554 0.038 0.000 2.812 186 T HA -0.135 4.197 4.350 -0.029 0.000 0.264 186 T C 1.435 176.136 174.700 0.001 0.000 1.042 186 T CA 1.171 63.269 62.100 -0.003 0.000 1.140 186 T CB -0.165 68.687 68.868 -0.027 0.000 0.870 186 T HN 0.278 nan 8.240 nan 0.000 0.445 187 D N 0.239 120.656 120.400 0.028 0.000 2.123 187 D HA -0.089 4.533 4.640 -0.029 0.000 0.196 187 D C 1.702 178.057 176.300 0.091 0.000 0.992 187 D CA 0.992 55.020 54.000 0.046 0.000 0.833 187 D CB -0.353 40.475 40.800 0.047 0.000 0.954 187 D HN 0.364 nan 8.370 nan 0.000 0.455 188 Y N 1.171 121.453 120.300 -0.030 0.000 2.163 188 Y HA -0.144 4.387 4.550 -0.030 0.000 0.288 188 Y C 2.145 178.017 175.900 -0.046 0.000 1.136 188 Y CA 0.827 58.909 58.100 -0.030 0.000 1.147 188 Y CB -0.616 37.820 38.460 -0.040 0.000 0.987 188 Y HN -0.077 nan 8.280 nan 0.000 0.509 189 L N 0.058 121.228 121.223 -0.088 0.000 2.127 189 L HA -0.238 4.085 4.340 -0.029 0.000 0.211 189 L C 2.175 178.936 176.870 -0.183 0.000 1.089 189 L CA 1.831 56.551 54.840 -0.200 0.000 0.757 189 L CB -0.723 41.250 42.059 -0.143 0.000 0.899 189 L HN 0.329 nan 8.230 nan 0.000 0.434 190 M N -0.860 118.672 119.600 -0.114 0.000 2.117 190 M HA -0.243 4.220 4.480 -0.029 0.000 0.262 190 M C 2.323 178.620 176.300 -0.004 0.000 1.065 190 M CA 2.027 57.302 55.300 -0.041 0.000 1.114 190 M CB -0.348 32.261 32.600 0.016 0.000 1.361 190 M HN 0.221 nan 8.290 nan 0.000 0.408 191 K N 1.394 121.761 120.400 -0.055 0.000 2.002 191 K HA -0.170 4.132 4.320 -0.029 0.000 0.209 191 K C 1.677 178.205 176.600 -0.121 0.000 1.048 191 K CA 1.688 57.940 56.287 -0.059 0.000 0.930 191 K CB -0.357 32.121 32.500 -0.037 0.000 0.714 191 K HN 0.499 nan 8.250 nan 0.000 0.438 192 I N -1.094 119.304 120.570 -0.285 0.000 3.444 192 I HA -0.038 4.114 4.170 -0.029 0.000 0.287 192 I C 1.291 177.324 176.117 -0.140 0.000 1.302 192 I CA 0.679 61.810 61.300 -0.282 0.000 1.368 192 I CB 0.046 37.737 38.000 -0.515 0.000 1.048 192 I HN 0.087 nan 8.210 nan 0.000 0.487 193 L N 0.548 121.743 121.223 -0.048 0.000 2.375 193 L HA 0.007 4.330 4.340 -0.029 0.000 0.215 193 L C 2.360 179.325 176.870 0.160 0.000 1.108 193 L CA 0.790 55.705 54.840 0.125 0.000 0.830 193 L CB -0.407 41.785 42.059 0.223 0.000 0.959 193 L HN 0.245 nan 8.230 nan 0.000 0.457 194 T N -0.434 114.173 114.554 0.089 0.000 2.915 194 T HA -0.165 4.167 4.350 -0.029 0.000 0.269 194 T C 1.571 176.256 174.700 -0.024 0.000 1.071 194 T CA 1.334 63.462 62.100 0.048 0.000 1.132 194 T CB -0.139 68.752 68.868 0.038 0.000 0.878 194 T HN 0.549 nan 8.240 nan 0.000 0.479 195 E N 1.207 121.382 120.200 -0.042 0.000 2.482 195 E HA -0.055 4.277 4.350 -0.029 0.000 0.196 195 E C 2.076 178.618 176.600 -0.096 0.000 1.047 195 E CA 0.430 56.794 56.400 -0.060 0.000 0.869 195 E CB -0.094 29.575 29.700 -0.051 0.000 0.836 195 E HN 0.347 nan 8.360 nan 0.000 0.520 196 R N 0.021 120.438 120.500 -0.138 0.000 2.280 196 R HA 0.075 4.398 4.340 -0.029 0.000 0.195 196 R C 0.963 177.024 176.300 -0.399 0.000 0.935 196 R CA 0.841 56.793 56.100 -0.247 0.000 1.033 196 R CB 0.318 30.463 30.300 -0.259 0.000 0.964 196 R HN 0.336 nan 8.270 nan 0.000 0.489 197 G N -0.915 107.697 108.800 -0.313 0.000 2.211 197 G HA2 -0.242 3.700 3.960 -0.029 0.000 0.201 197 G HA3 -0.242 3.700 3.960 -0.029 0.000 0.201 197 G C -0.191 174.571 174.900 -0.230 0.000 0.997 197 G CA -0.254 44.682 45.100 -0.272 0.000 0.652 197 G HN 0.270 nan 8.290 nan 0.000 0.500 198 Y N 0.654 120.945 120.300 -0.015 0.000 2.299 198 Y HA 0.547 5.080 4.550 -0.028 0.000 0.335 198 Y C 1.290 177.106 175.900 -0.140 0.000 1.287 198 Y CA 0.300 58.350 58.100 -0.084 0.000 1.424 198 Y CB 1.453 39.949 38.460 0.059 0.000 1.326 198 Y HN 0.129 nan 8.280 nan 0.000 0.567 199 S N 1.964 117.553 115.700 -0.185 0.000 2.128 199 S HA 0.395 4.848 4.470 -0.029 0.000 0.157 199 S C -1.465 172.963 174.600 -0.286 0.000 1.650 199 S CA -0.636 57.462 58.200 -0.170 0.000 1.269 199 S CB -0.935 62.187 63.200 -0.130 0.000 1.227 199 S HN 0.464 nan 8.310 nan 0.000 0.405 200 F N 1.885 121.858 119.950 0.039 0.000 2.390 200 F HA 0.438 4.946 4.527 -0.031 0.000 0.361 200 F C 0.956 176.762 175.800 0.009 0.000 1.124 200 F CA -0.371 57.636 58.000 0.012 0.000 1.149 200 F CB 1.510 40.504 39.000 -0.011 0.000 1.160 200 F HN 0.215 nan 8.300 nan 0.000 0.501 201 V N -0.223 119.775 119.914 0.140 0.000 3.245 201 V HA -0.007 4.096 4.120 -0.029 0.000 0.246 201 V C 0.909 177.049 176.094 0.076 0.000 1.487 201 V CA 0.504 62.858 62.300 0.091 0.000 1.154 201 V CB 0.447 32.301 31.823 0.051 0.000 0.971 201 V HN 0.722 nan 8.190 nan 0.000 0.443 202 T N -0.489 114.109 114.554 0.074 0.000 2.828 202 T HA 0.114 4.447 4.350 -0.029 0.000 0.290 202 T C 1.476 176.219 174.700 0.071 0.000 1.019 202 T CA 0.666 62.802 62.100 0.061 0.000 1.031 202 T CB 1.225 70.123 68.868 0.049 0.000 1.001 202 T HN 0.419 nan 8.240 nan 0.000 0.531 203 T N -0.139 114.450 114.554 0.058 0.000 2.788 203 T HA -0.032 4.301 4.350 -0.029 0.000 0.268 203 T C 2.351 177.087 174.700 0.061 0.000 1.044 203 T CA 0.880 63.016 62.100 0.060 0.000 1.139 203 T CB -0.922 67.979 68.868 0.055 0.000 0.867 203 T HN 0.822 nan 8.240 nan 0.000 0.454 204 A N 2.087 124.942 122.820 0.058 0.000 1.877 204 A HA -0.099 4.204 4.320 -0.029 0.000 0.216 204 A C 2.316 179.950 177.584 0.083 0.000 1.186 204 A CA 1.506 53.580 52.037 0.061 0.000 0.620 204 A CB -0.700 18.331 19.000 0.052 0.000 0.822 204 A HN 0.593 nan 8.150 nan 0.000 0.443 205 E N -0.935 119.332 120.200 0.112 0.000 2.204 205 E HA -0.198 4.135 4.350 -0.029 0.000 0.195 205 E C 2.206 178.897 176.600 0.151 0.000 0.990 205 E CA 0.958 57.476 56.400 0.196 0.000 0.821 205 E CB -0.125 29.726 29.700 0.251 0.000 0.750 205 E HN 0.603 nan 8.360 nan 0.000 0.477 206 R N 0.957 121.509 120.500 0.087 0.000 2.090 206 R HA -0.123 4.199 4.340 -0.029 0.000 0.228 206 R C 1.811 178.105 176.300 -0.010 0.000 1.110 206 R CA 1.041 57.156 56.100 0.026 0.000 0.973 206 R CB 0.206 30.527 30.300 0.036 0.000 0.869 206 R HN 0.014 nan 8.270 nan 0.000 0.440 207 E N 0.627 120.840 120.200 0.021 0.000 2.204 207 E HA -0.170 4.162 4.350 -0.029 0.000 0.194 207 E C 1.983 178.581 176.600 -0.003 0.000 0.989 207 E CA 0.884 57.293 56.400 0.015 0.000 0.824 207 E CB -0.086 29.636 29.700 0.037 0.000 0.756 207 E HN 0.495 nan 8.360 nan 0.000 0.477 208 I N 0.500 121.072 120.570 0.004 0.000 2.202 208 I HA -0.231 3.921 4.170 -0.029 0.000 0.242 208 I C 2.326 178.309 176.117 -0.223 0.000 1.091 208 I CA 0.780 62.071 61.300 -0.015 0.000 1.368 208 I CB -0.214 37.843 38.000 0.094 0.000 1.058 208 I HN -0.055 nan 8.210 nan 0.000 0.410 209 V N 0.810 120.529 119.914 -0.325 0.000 2.343 209 V HA -0.283 3.819 4.120 -0.029 0.000 0.247 209 V C 2.606 178.537 176.094 -0.272 0.000 1.051 209 V CA 1.832 63.858 62.300 -0.456 0.000 1.036 209 V CB -0.844 30.725 31.823 -0.423 0.000 0.654 209 V HN 0.422 nan 8.190 nan 0.000 0.451 210 R N 0.237 120.645 120.500 -0.154 0.000 2.091 210 R HA -0.253 4.070 4.340 -0.029 0.000 0.238 210 R C 2.136 178.382 176.300 -0.090 0.000 1.136 210 R CA 2.316 58.360 56.100 -0.094 0.000 0.959 210 R CB -0.458 29.814 30.300 -0.048 0.000 0.856 210 R HN 0.612 nan 8.270 nan 0.000 0.437 211 D N 0.153 120.505 120.400 -0.080 0.000 2.117 211 D HA -0.140 4.483 4.640 -0.029 0.000 0.197 211 D C 1.917 178.176 176.300 -0.069 0.000 0.987 211 D CA 1.412 55.398 54.000 -0.023 0.000 0.829 211 D CB -0.053 40.792 40.800 0.076 0.000 0.961 211 D HN 0.337 nan 8.370 nan 0.000 0.460 212 I N 0.328 120.731 120.570 -0.278 0.000 2.127 212 I HA -0.274 3.879 4.170 -0.029 0.000 0.241 212 I C 2.600 178.624 176.117 -0.154 0.000 1.075 212 I CA 1.252 62.319 61.300 -0.388 0.000 1.334 212 I CB -0.461 37.136 38.000 -0.672 0.000 1.040 212 I HN 0.075 nan 8.210 nan 0.000 0.405 213 K N 1.344 121.666 120.400 -0.130 0.000 2.044 213 K HA -0.249 4.053 4.320 -0.029 0.000 0.210 213 K C 1.869 178.477 176.600 0.013 0.000 1.049 213 K CA 1.998 58.278 56.287 -0.013 0.000 0.927 213 K CB -0.094 32.406 32.500 0.001 0.000 0.713 213 K HN 0.404 nan 8.250 nan 0.000 0.443 214 E N -0.396 119.777 120.200 -0.045 0.000 2.285 214 E HA -0.081 4.251 4.350 -0.029 0.000 0.194 214 E C 1.780 178.373 176.600 -0.012 0.000 0.997 214 E CA 0.536 56.895 56.400 -0.069 0.000 0.845 214 E CB 0.300 29.957 29.700 -0.071 0.000 0.782 214 E HN 0.200 nan 8.360 nan 0.000 0.491 215 K N -0.083 120.334 120.400 0.029 0.000 2.276 215 K HA 0.135 4.437 4.320 -0.029 0.000 0.198 215 K C 1.825 178.483 176.600 0.096 0.000 1.052 215 K CA 0.510 56.840 56.287 0.071 0.000 0.984 215 K CB 0.624 33.200 32.500 0.127 0.000 0.836 215 K HN 0.146 nan 8.250 nan 0.000 0.490 216 L N -0.381 120.903 121.223 0.101 0.000 2.730 216 L HA 0.206 4.529 4.340 -0.029 0.000 0.236 216 L C 0.754 177.754 176.870 0.217 0.000 1.061 216 L CA -0.257 54.668 54.840 0.142 0.000 0.898 216 L CB 0.319 42.442 42.059 0.107 0.000 1.270 216 L HN -0.122 nan 8.230 nan 0.000 0.500 217 C N 1.425 120.839 119.300 0.191 0.000 2.665 217 C HA 0.179 4.622 4.460 -0.029 0.000 0.416 217 C C 0.163 175.391 174.990 0.398 0.000 1.305 217 C CA -0.178 58.977 59.018 0.228 0.000 1.903 217 C CB -1.206 26.703 27.740 0.281 0.000 2.704 217 C HN 0.378 nan 8.230 nan 0.000 0.629 218 Y N -0.672 119.752 120.300 0.206 0.000 2.655 218 Y HA 0.723 5.255 4.550 -0.030 0.000 0.336 218 Y C -1.063 174.911 175.900 0.123 0.000 1.154 218 Y CA -1.449 56.770 58.100 0.197 0.000 1.055 218 Y CB 0.545 39.092 38.460 0.145 0.000 1.295 218 Y HN 0.244 nan 8.280 nan 0.000 0.465 219 V N 2.480 122.551 119.914 0.262 0.000 2.350 219 V HA 0.686 4.788 4.120 -0.029 0.000 0.276 219 V C 0.447 176.655 176.094 0.189 0.000 1.028 219 V CA -0.562 61.816 62.300 0.130 0.000 0.860 219 V CB 0.443 32.376 31.823 0.184 0.000 0.990 219 V HN 1.013 nan 8.190 nan 0.000 0.453 220 A N 4.175 127.026 122.820 0.053 0.000 2.511 220 A HA 0.313 4.615 4.320 -0.029 0.000 0.242 220 A C 1.040 178.583 177.584 -0.068 0.000 1.069 220 A CA -0.182 51.844 52.037 -0.018 0.000 0.763 220 A CB 0.158 18.988 19.000 -0.282 0.000 1.001 220 A HN 0.884 nan 8.150 nan 0.000 0.498 221 L N 1.132 122.315 121.223 -0.066 0.000 2.093 221 L HA 0.046 4.368 4.340 -0.029 0.000 0.208 221 L C 0.412 177.209 176.870 -0.122 0.000 1.085 221 L CA 2.283 57.064 54.840 -0.098 0.000 0.755 221 L CB -0.264 41.751 42.059 -0.073 0.000 0.904 221 L HN 0.809 nan 8.230 nan 0.000 0.435 222 D N -2.703 117.631 120.400 -0.110 0.000 2.602 222 D HA 0.099 4.721 4.640 -0.029 0.000 0.245 222 D C 0.481 176.746 176.300 -0.058 0.000 1.325 222 D CA -0.456 53.500 54.000 -0.073 0.000 0.952 222 D CB 0.649 41.411 40.800 -0.063 0.000 1.317 222 D HN 0.024 nan 8.370 nan 0.000 0.577 223 F N 3.186 123.062 119.950 -0.124 0.000 2.043 223 F HA -0.126 4.383 4.527 -0.030 0.000 0.297 223 F C 1.980 177.767 175.800 -0.022 0.000 1.121 223 F CA 1.908 59.873 58.000 -0.058 0.000 1.199 223 F CB 0.129 39.158 39.000 0.048 0.000 0.968 223 F HN 0.536 nan 8.300 nan 0.000 0.478 224 E N 0.057 120.380 120.200 0.205 0.000 2.038 224 E HA -0.282 4.050 4.350 -0.029 0.000 0.195 224 E C 2.033 178.599 176.600 -0.058 0.000 1.000 224 E CA 1.565 58.022 56.400 0.096 0.000 0.803 224 E CB -0.232 29.556 29.700 0.147 0.000 0.750 224 E HN 0.420 nan 8.360 nan 0.000 0.448 225 N N 0.805 119.466 118.700 -0.065 0.000 2.037 225 N HA -0.230 4.493 4.740 -0.029 0.000 0.196 225 N C 1.778 177.186 175.510 -0.170 0.000 1.034 225 N CA 1.502 54.494 53.050 -0.097 0.000 0.861 225 N CB -0.556 37.876 38.487 -0.091 0.000 1.039 225 N HN 0.196 nan 8.380 nan 0.000 0.427 226 E N 0.316 120.329 120.200 -0.311 0.000 2.077 226 E HA -0.037 4.295 4.350 -0.029 0.000 0.193 226 E C 1.885 178.295 176.600 -0.315 0.000 0.989 226 E CA 0.939 57.023 56.400 -0.527 0.000 0.800 226 E CB -0.105 28.849 29.700 -1.243 0.000 0.746 226 E HN 0.195 nan 8.360 nan 0.000 0.452 227 M N -0.276 119.175 119.600 -0.248 0.000 2.213 227 M HA -0.082 4.380 4.480 -0.029 0.000 0.263 227 M C 2.232 178.518 176.300 -0.024 0.000 1.062 227 M CA 1.513 56.781 55.300 -0.053 0.000 1.105 227 M CB -1.059 31.410 32.600 -0.219 0.000 1.385 227 M HN 0.229 nan 8.290 nan 0.000 0.417 228 A N -0.515 122.272 122.820 -0.055 0.000 1.930 228 A HA -0.096 4.207 4.320 -0.029 0.000 0.217 228 A C 2.288 179.861 177.584 -0.019 0.000 1.175 228 A CA 1.926 53.947 52.037 -0.027 0.000 0.627 228 A CB -0.913 18.069 19.000 -0.030 0.000 0.815 228 A HN 0.451 nan 8.150 nan 0.000 0.443 229 T N -0.081 114.452 114.554 -0.035 0.000 2.951 229 T HA 0.116 4.448 4.350 -0.029 0.000 0.268 229 T C 2.131 176.842 174.700 0.020 0.000 1.073 229 T CA 1.175 63.264 62.100 -0.018 0.000 1.134 229 T CB -0.216 68.626 68.868 -0.043 0.000 0.884 229 T HN 0.552 nan 8.240 nan 0.000 0.479 230 A N 1.332 124.183 122.820 0.052 0.000 1.897 230 A HA 0.329 4.632 4.320 -0.029 0.000 0.215 230 A C 2.612 180.221 177.584 0.042 0.000 1.181 230 A CA 1.471 53.558 52.037 0.083 0.000 0.620 230 A CB -0.987 18.102 19.000 0.149 0.000 0.821 230 A HN 0.465 nan 8.150 nan 0.000 0.443 231 A N 0.390 123.227 122.820 0.027 0.000 1.877 231 A HA -0.107 4.195 4.320 -0.029 0.000 0.216 231 A C 2.490 180.081 177.584 0.012 0.000 1.186 231 A CA 2.482 54.529 52.037 0.015 0.000 0.620 231 A CB -0.832 18.175 19.000 0.011 0.000 0.822 231 A HN 0.960 nan 8.150 nan 0.000 0.443 232 S N -1.268 114.438 115.700 0.010 0.000 2.478 232 S HA 0.203 4.655 4.470 -0.029 0.000 0.222 232 S C 0.893 175.498 174.600 0.008 0.000 1.008 232 S CA 0.668 58.872 58.200 0.006 0.000 0.928 232 S CB -0.409 62.792 63.200 0.001 0.000 0.781 232 S HN 1.107 nan 8.310 nan 0.000 0.518 233 S N 0.790 116.498 115.700 0.013 0.000 2.720 233 S HA 0.625 5.077 4.470 -0.029 0.000 0.287 233 S C -0.047 174.568 174.600 0.024 0.000 1.168 233 S CA -0.041 58.168 58.200 0.015 0.000 0.832 233 S CB 1.221 64.427 63.200 0.010 0.000 1.166 233 S HN 0.503 nan 8.310 nan 0.000 0.493 234 S N -0.221 115.494 115.700 0.025 0.000 2.601 234 S HA 0.201 4.654 4.470 -0.029 0.000 0.244 234 S C 1.341 175.963 174.600 0.037 0.000 1.001 234 S CA 0.279 58.499 58.200 0.034 0.000 0.984 234 S CB -0.417 62.801 63.200 0.030 0.000 0.842 234 S HN 1.080 nan 8.310 nan 0.000 0.474 235 S N 1.791 117.510 115.700 0.031 0.000 2.423 235 S HA 0.091 4.543 4.470 -0.029 0.000 0.231 235 S C 1.405 176.029 174.600 0.040 0.000 1.014 235 S CA 0.405 58.620 58.200 0.025 0.000 0.965 235 S CB -0.721 62.485 63.200 0.010 0.000 0.785 235 S HN 0.612 nan 8.310 nan 0.000 0.495 236 L N 0.922 122.188 121.223 0.071 0.000 2.607 236 L HA 0.332 4.654 4.340 -0.029 0.000 0.228 236 L C 0.433 177.384 176.870 0.135 0.000 1.123 236 L CA -0.012 54.901 54.840 0.121 0.000 0.890 236 L CB -0.252 41.927 42.059 0.201 0.000 1.103 236 L HN 0.318 nan 8.230 nan 0.000 0.468 237 E N 1.233 121.490 120.200 0.095 0.000 2.343 237 E HA 0.307 4.639 4.350 -0.029 0.000 0.269 237 E C -0.325 176.327 176.600 0.087 0.000 1.047 237 E CA -0.220 56.234 56.400 0.091 0.000 0.874 237 E CB 1.173 30.917 29.700 0.073 0.000 1.033 237 E HN -0.068 nan 8.360 nan 0.000 0.409 238 K N 0.956 121.413 120.400 0.095 0.000 2.469 238 K HA 0.399 4.702 4.320 -0.029 0.000 0.254 238 K C -0.887 175.774 176.600 0.101 0.000 0.939 238 K CA -0.731 55.612 56.287 0.093 0.000 0.812 238 K CB 2.319 34.883 32.500 0.107 0.000 1.301 238 K HN 0.336 nan 8.250 nan 0.000 0.433 239 S N 1.052 116.808 115.700 0.093 0.000 2.585 239 S HA 0.416 4.868 4.470 -0.029 0.000 0.277 239 S C -1.075 173.608 174.600 0.138 0.000 1.241 239 S CA -0.483 57.776 58.200 0.097 0.000 1.041 239 S CB 0.475 63.709 63.200 0.057 0.000 0.987 239 S HN 0.481 nan 8.310 nan 0.000 0.512 240 Y N 1.716 122.015 120.300 -0.002 0.000 2.346 240 Y HA 0.336 4.867 4.550 -0.031 0.000 0.332 240 Y C -0.430 175.461 175.900 -0.014 0.000 0.985 240 Y CA -0.661 57.430 58.100 -0.015 0.000 1.112 240 Y CB 1.054 39.490 38.460 -0.040 0.000 1.170 240 Y HN 0.684 nan 8.280 nan 0.000 0.447 241 E N 7.067 126.922 120.200 -0.575 0.000 2.070 241 E HA 0.267 4.600 4.350 -0.029 0.000 0.282 241 E C -0.844 175.427 176.600 -0.549 0.000 1.104 241 E CA -0.260 55.896 56.400 -0.406 0.000 0.876 241 E CB 0.497 30.025 29.700 -0.288 0.000 1.055 241 E HN 0.778 nan 8.360 nan 0.000 0.401 242 L N 5.664 126.787 121.223 -0.166 0.000 2.472 242 L HA 0.105 4.427 4.340 -0.029 0.000 0.260 242 L C -1.346 175.514 176.870 -0.017 0.000 1.209 242 L CA -1.448 53.412 54.840 0.034 0.000 0.817 242 L CB 0.249 42.396 42.059 0.147 0.000 1.106 242 L HN 0.553 nan 8.230 nan 0.000 0.479 243 P HA -0.201 nan 4.420 nan 0.000 0.216 243 P C 0.712 178.016 177.300 0.007 0.000 1.153 243 P CA 1.328 64.440 63.100 0.020 0.000 0.858 243 P CB -0.042 31.687 31.700 0.050 0.000 0.789 244 D N -2.019 118.390 120.400 0.016 0.000 2.363 244 D HA -0.003 4.619 4.640 -0.029 0.000 0.226 244 D C 1.466 177.764 176.300 -0.002 0.000 1.020 244 D CA 1.163 55.167 54.000 0.007 0.000 0.892 244 D CB -0.597 40.209 40.800 0.011 0.000 0.900 244 D HN 0.318 nan 8.370 nan 0.000 0.531 245 G N 0.554 109.347 108.800 -0.012 0.000 2.259 245 G HA2 -0.266 3.677 3.960 -0.029 0.000 0.217 245 G HA3 -0.266 3.677 3.960 -0.029 0.000 0.217 245 G C 0.234 175.124 174.900 -0.017 0.000 1.001 245 G CA 0.120 45.208 45.100 -0.021 0.000 0.627 245 G HN 0.669 nan 8.290 nan 0.000 0.501 246 Q N 0.827 120.626 119.800 -0.002 0.000 2.421 246 Q HA 0.616 4.938 4.340 -0.029 0.000 0.255 246 Q C -0.183 175.823 176.000 0.010 0.000 1.013 246 Q CA -0.341 55.468 55.803 0.009 0.000 0.895 246 Q CB 1.797 30.548 28.738 0.021 0.000 1.271 246 Q HN 0.325 nan 8.270 nan 0.000 0.460 247 V N 3.772 123.698 119.914 0.021 0.000 2.547 247 V HA 0.575 4.677 4.120 -0.029 0.000 0.299 247 V C 0.179 176.312 176.094 0.065 0.000 1.040 247 V CA -0.730 61.588 62.300 0.030 0.000 0.913 247 V CB 1.089 32.926 31.823 0.023 0.000 0.992 247 V HN 0.858 nan 8.190 nan 0.000 0.449 248 I N 0.366 120.987 120.570 0.084 0.000 2.934 248 I HA 0.804 4.956 4.170 -0.029 0.000 0.306 248 I C -0.465 175.726 176.117 0.123 0.000 1.110 248 I CA -0.423 60.923 61.300 0.077 0.000 1.019 248 I CB 2.711 40.605 38.000 -0.177 0.000 1.227 248 I HN 0.439 nan 8.210 nan 0.000 0.434 249 T N 5.098 119.776 114.554 0.208 0.000 2.823 249 T HA 0.690 5.022 4.350 -0.029 0.000 0.279 249 T C -0.458 174.368 174.700 0.209 0.000 0.998 249 T CA -0.417 61.791 62.100 0.180 0.000 0.994 249 T CB 1.467 70.428 68.868 0.154 0.000 0.960 249 T HN 0.675 nan 8.240 nan 0.000 0.448 250 I N 0.017 120.664 120.570 0.128 0.000 2.730 250 I HA 0.920 5.073 4.170 -0.029 0.000 0.298 250 I C 0.048 176.200 176.117 0.059 0.000 1.089 250 I CA -0.604 60.751 61.300 0.092 0.000 1.041 250 I CB 1.927 39.942 38.000 0.024 0.000 1.235 250 I HN 0.708 nan 8.210 nan 0.000 0.423 251 G N 3.489 112.298 108.800 0.014 0.000 3.387 251 G HA2 0.120 4.063 3.960 -0.029 0.000 0.194 251 G HA3 0.120 4.063 3.960 -0.029 0.000 0.194 251 G C 0.373 175.211 174.900 -0.104 0.000 1.417 251 G CA 0.228 45.333 45.100 0.008 0.000 0.777 251 G HN 0.756 nan 8.290 nan 0.000 0.721 252 N N 1.175 119.756 118.700 -0.198 0.000 2.405 252 N HA -0.127 4.595 4.740 -0.029 0.000 0.189 252 N C 1.383 176.320 175.510 -0.955 0.000 1.021 252 N CA 1.900 54.523 53.050 -0.712 0.000 0.891 252 N CB -0.430 37.714 38.487 -0.573 0.000 0.955 252 N HN 0.546 nan 8.380 nan 0.000 0.443 253 E N 0.648 120.560 120.200 -0.480 0.000 2.160 253 E HA -0.095 4.237 4.350 -0.029 0.000 0.195 253 E C 1.892 178.255 176.600 -0.395 0.000 0.991 253 E CA 0.933 57.092 56.400 -0.402 0.000 0.810 253 E CB -0.193 29.361 29.700 -0.243 0.000 0.742 253 E HN 0.435 nan 8.360 nan 0.000 0.466 254 R N -0.153 120.158 120.500 -0.315 0.000 2.134 254 R HA -0.205 4.118 4.340 -0.029 0.000 0.248 254 R C 2.084 178.152 176.300 -0.386 0.000 1.143 254 R CA 2.080 58.059 56.100 -0.202 0.000 0.957 254 R CB -0.510 29.814 30.300 0.039 0.000 0.867 254 R HN 0.433 nan 8.270 nan 0.000 0.441 255 F N -1.868 117.758 119.950 -0.539 0.000 2.717 255 F HA 0.356 4.866 4.527 -0.029 0.000 0.297 255 F C 1.783 177.415 175.800 -0.279 0.000 1.113 255 F CA -0.471 57.163 58.000 -0.610 0.000 1.319 255 F CB -0.105 38.395 39.000 -0.835 0.000 1.097 255 F HN -0.317 nan 8.300 nan 0.000 0.595 256 R N 0.114 120.234 120.500 -0.634 0.000 2.115 256 R HA -0.064 4.258 4.340 -0.029 0.000 0.226 256 R C 2.346 178.543 176.300 -0.171 0.000 1.100 256 R CA 1.206 57.119 56.100 -0.312 0.000 0.980 256 R CB -0.850 29.206 30.300 -0.406 0.000 0.875 256 R HN 0.582 nan 8.270 nan 0.000 0.445 257 C N 1.704 120.900 119.300 -0.174 0.000 2.491 257 C HA 0.010 4.453 4.460 -0.029 0.000 0.283 257 C C -0.510 174.407 174.990 -0.122 0.000 1.238 257 C CA 0.707 59.707 59.018 -0.030 0.000 1.735 257 C CB -0.984 26.712 27.740 -0.072 0.000 2.080 257 C HN 0.276 nan 8.230 nan 0.000 0.463 258 P HA -0.114 nan 4.420 nan 0.000 0.225 258 P C 1.135 178.319 177.300 -0.193 0.000 1.148 258 P CA 1.802 64.591 63.100 -0.517 0.000 0.779 258 P CB -0.339 30.732 31.700 -1.048 0.000 0.780 259 E N 0.494 120.643 120.200 -0.085 0.000 2.209 259 E HA -0.139 4.193 4.350 -0.029 0.000 0.196 259 E C 1.651 178.259 176.600 0.013 0.000 0.993 259 E CA 1.642 58.073 56.400 0.052 0.000 0.819 259 E CB -1.270 28.444 29.700 0.023 0.000 0.745 259 E HN 0.149 nan 8.360 nan 0.000 0.477 260 T N 0.877 115.356 114.554 -0.126 0.000 2.822 260 T HA -0.166 4.166 4.350 -0.029 0.000 0.270 260 T C 1.755 176.417 174.700 -0.063 0.000 1.064 260 T CA 1.247 63.279 62.100 -0.114 0.000 1.131 260 T CB -0.250 68.461 68.868 -0.261 0.000 0.858 260 T HN 0.172 nan 8.240 nan 0.000 0.483 261 L N -0.496 120.662 121.223 -0.108 0.000 2.042 261 L HA -0.082 4.241 4.340 -0.029 0.000 0.210 261 L C 2.144 178.854 176.870 -0.267 0.000 1.076 261 L CA 1.539 56.239 54.840 -0.233 0.000 0.749 261 L CB -0.518 41.306 42.059 -0.391 0.000 0.893 261 L HN 0.259 nan 8.230 nan 0.000 0.432 262 F N -1.314 118.657 119.950 0.035 0.000 2.569 262 F HA 0.021 4.531 4.527 -0.029 0.000 0.295 262 F C 1.302 177.175 175.800 0.123 0.000 1.115 262 F CA 0.154 58.228 58.000 0.124 0.000 1.450 262 F CB 0.144 39.163 39.000 0.032 0.000 1.107 262 F HN 0.030 nan 8.300 nan 0.000 0.563 263 Q N 0.313 120.249 119.800 0.226 0.000 2.891 263 Q HA 0.320 4.643 4.340 -0.029 0.000 0.242 263 Q C -2.430 173.639 176.000 0.116 0.000 0.959 263 Q CA -2.152 53.749 55.803 0.163 0.000 0.707 263 Q CB 1.341 30.194 28.738 0.192 0.000 1.283 263 Q HN -0.097 nan 8.270 nan 0.000 0.480 264 P HA -0.056 nan 4.420 nan 0.000 0.229 264 P C 0.550 177.812 177.300 -0.064 0.000 1.160 264 P CA 0.809 63.885 63.100 -0.040 0.000 0.777 264 P CB 0.329 31.989 31.700 -0.067 0.000 0.814 265 S N -2.115 113.531 115.700 -0.090 0.000 2.595 265 S HA -0.058 4.395 4.470 -0.029 0.000 0.235 265 S C 1.545 176.026 174.600 -0.200 0.000 0.974 265 S CA 0.413 58.524 58.200 -0.148 0.000 0.942 265 S CB -1.623 61.472 63.200 -0.176 0.000 0.766 265 S HN 0.044 nan 8.310 nan 0.000 0.536 266 F N 2.307 122.147 119.950 -0.183 0.000 2.216 266 F HA 0.122 4.632 4.527 -0.029 0.000 0.300 266 F C 1.813 177.453 175.800 -0.267 0.000 1.085 266 F CA 0.920 58.787 58.000 -0.222 0.000 1.326 266 F CB -0.186 38.607 39.000 -0.346 0.000 1.027 266 F HN 0.329 nan 8.300 nan 0.000 0.497 267 I N -2.731 117.755 120.570 -0.139 0.000 3.856 267 I HA 0.507 4.659 4.170 -0.029 0.000 0.333 267 I C 1.048 177.133 176.117 -0.054 0.000 1.525 267 I CA 0.281 61.512 61.300 -0.114 0.000 1.173 267 I CB -0.285 37.609 38.000 -0.176 0.000 1.175 267 I HN 0.131 nan 8.210 nan 0.000 0.424 268 G N 1.999 110.765 108.800 -0.056 0.000 2.198 268 G HA2 -0.250 3.692 3.960 -0.029 0.000 0.257 268 G HA3 -0.250 3.692 3.960 -0.029 0.000 0.257 268 G C -0.124 174.742 174.900 -0.056 0.000 1.042 268 G CA 0.226 45.297 45.100 -0.049 0.000 0.791 268 G HN 0.503 nan 8.290 nan 0.000 0.502 269 M N 0.054 119.612 119.600 -0.070 0.000 2.311 269 M HA 0.349 4.811 4.480 -0.029 0.000 0.325 269 M C 1.181 177.437 176.300 -0.073 0.000 1.061 269 M CA -0.508 54.750 55.300 -0.070 0.000 0.957 269 M CB 1.462 34.015 32.600 -0.078 0.000 1.646 269 M HN 0.358 nan 8.290 nan 0.000 0.434 270 E N 0.245 120.405 120.200 -0.065 0.000 2.489 270 E HA 0.115 4.447 4.350 -0.029 0.000 0.193 270 E C -0.304 176.259 176.600 -0.062 0.000 1.057 270 E CA -0.102 56.260 56.400 -0.063 0.000 0.866 270 E CB 0.189 29.857 29.700 -0.054 0.000 0.916 270 E HN 0.489 nan 8.360 nan 0.000 0.500 271 S N 1.586 117.246 115.700 -0.068 0.000 2.558 271 S HA 0.234 4.687 4.470 -0.029 0.000 0.288 271 S C 0.390 174.948 174.600 -0.070 0.000 1.318 271 S CA -0.078 58.079 58.200 -0.072 0.000 1.056 271 S CB 0.829 63.977 63.200 -0.086 0.000 0.853 271 S HN 0.479 nan 8.310 nan 0.000 0.505 272 A N 3.021 125.798 122.820 -0.071 0.000 2.466 272 A HA 0.532 4.834 4.320 -0.029 0.000 0.238 272 A C 1.042 178.566 177.584 -0.099 0.000 1.074 272 A CA -0.017 51.970 52.037 -0.082 0.000 0.774 272 A CB -0.305 18.644 19.000 -0.086 0.000 1.015 272 A HN 0.937 nan 8.150 nan 0.000 0.498 273 G N -0.144 108.591 108.800 -0.108 0.000 2.667 273 G HA2 0.350 4.292 3.960 -0.029 0.000 0.250 273 G HA3 0.350 4.292 3.960 -0.029 0.000 0.250 273 G C 1.088 175.912 174.900 -0.126 0.000 1.212 273 G CA 0.030 45.092 45.100 -0.064 0.000 0.874 273 G HN 1.234 nan 8.290 nan 0.000 0.561 274 I N -1.719 118.781 120.570 -0.116 0.000 2.264 274 I HA -0.201 3.952 4.170 -0.029 0.000 0.248 274 I C 2.255 178.367 176.117 -0.009 0.000 1.111 274 I CA 2.165 63.387 61.300 -0.131 0.000 1.382 274 I CB -0.791 37.050 38.000 -0.266 0.000 1.060 274 I HN 0.761 nan 8.210 nan 0.000 0.418 275 H N 0.839 119.936 119.070 0.045 0.000 2.389 275 H HA -0.016 4.522 4.556 -0.030 0.000 0.299 275 H C 1.854 177.269 175.328 0.144 0.000 1.081 275 H CA 1.399 57.543 56.048 0.161 0.000 1.345 275 H CB -0.519 29.416 29.762 0.288 0.000 1.393 275 H HN 0.465 nan 8.280 nan 0.000 0.520 276 E N 0.498 120.413 120.200 -0.475 0.000 2.072 276 E HA -0.119 4.213 4.350 -0.029 0.000 0.190 276 E C 2.382 178.964 176.600 -0.031 0.000 0.982 276 E CA 1.598 57.845 56.400 -0.254 0.000 0.803 276 E CB -0.012 29.476 29.700 -0.353 0.000 0.755 276 E HN 0.754 nan 8.360 nan 0.000 0.453 277 T N -0.874 113.638 114.554 -0.069 0.000 2.867 277 T HA -0.116 4.217 4.350 -0.029 0.000 0.268 277 T C 2.046 176.745 174.700 -0.002 0.000 1.057 277 T CA 1.512 63.590 62.100 -0.035 0.000 1.136 277 T CB -0.560 68.273 68.868 -0.060 0.000 0.874 277 T HN -0.028 nan 8.240 nan 0.000 0.466 278 T N 0.844 115.418 114.554 0.033 0.000 2.777 278 T HA -0.050 4.283 4.350 -0.029 0.000 0.266 278 T C 1.466 176.219 174.700 0.089 0.000 1.040 278 T CA 1.324 63.459 62.100 0.059 0.000 1.141 278 T CB -0.568 68.362 68.868 0.104 0.000 0.868 278 T HN 0.530 nan 8.240 nan 0.000 0.444 279 Y N 2.919 123.232 120.300 0.021 0.000 2.145 279 Y HA -0.140 4.393 4.550 -0.030 0.000 0.286 279 Y C 2.199 178.096 175.900 -0.005 0.000 1.145 279 Y CA 1.134 59.261 58.100 0.045 0.000 1.148 279 Y CB -0.593 37.914 38.460 0.078 0.000 0.981 279 Y HN 0.097 nan 8.280 nan 0.000 0.507 280 N N -0.339 118.317 118.700 -0.074 0.000 2.104 280 N HA -0.210 4.512 4.740 -0.029 0.000 0.190 280 N C 2.198 177.609 175.510 -0.166 0.000 1.024 280 N CA 1.502 54.453 53.050 -0.165 0.000 0.853 280 N CB -0.860 37.591 38.487 -0.060 0.000 1.008 280 N HN 0.394 nan 8.380 nan 0.000 0.424 281 S N 0.778 116.413 115.700 -0.108 0.000 2.370 281 S HA -0.012 4.441 4.470 -0.029 0.000 0.226 281 S C 1.977 176.490 174.600 -0.146 0.000 1.033 281 S CA 0.695 58.838 58.200 -0.096 0.000 1.011 281 S CB -0.194 62.970 63.200 -0.060 0.000 0.852 281 S HN 0.238 nan 8.310 nan 0.000 0.457 282 I N 1.061 121.503 120.570 -0.212 0.000 2.315 282 I HA -0.132 4.021 4.170 -0.029 0.000 0.248 282 I C 2.248 178.196 176.117 -0.282 0.000 1.117 282 I CA 0.886 62.008 61.300 -0.296 0.000 1.404 282 I CB -0.292 37.403 38.000 -0.510 0.000 1.071 282 I HN 0.358 nan 8.210 nan 0.000 0.419 283 M N 0.232 119.631 119.600 -0.335 0.000 2.319 283 M HA -0.095 4.367 4.480 -0.029 0.000 0.265 283 M C 2.004 178.198 176.300 -0.177 0.000 1.068 283 M CA 1.348 56.476 55.300 -0.287 0.000 1.118 283 M CB -0.924 31.424 32.600 -0.420 0.000 1.395 283 M HN 0.100 nan 8.290 nan 0.000 0.435 284 K N -0.072 120.237 120.400 -0.153 0.000 2.288 284 K HA 0.015 4.318 4.320 -0.029 0.000 0.201 284 K C 0.860 177.408 176.600 -0.087 0.000 1.048 284 K CA 0.284 56.513 56.287 -0.097 0.000 0.956 284 K CB -0.481 31.980 32.500 -0.066 0.000 0.746 284 K HN 0.348 nan 8.250 nan 0.000 0.461 285 C N 1.839 121.076 119.300 -0.106 0.000 2.580 285 C HA 0.112 4.555 4.460 -0.029 0.000 0.371 285 C C 0.993 175.918 174.990 -0.108 0.000 1.308 285 C CA -1.344 57.613 59.018 -0.102 0.000 2.428 285 C CB 0.392 28.063 27.740 -0.116 0.000 2.529 285 C HN 0.425 nan 8.230 nan 0.000 0.657 286 D N 0.179 120.506 120.400 -0.123 0.000 2.472 286 D HA -0.031 4.591 4.640 -0.029 0.000 0.237 286 D C 0.898 177.137 176.300 -0.103 0.000 1.141 286 D CA 0.139 54.066 54.000 -0.121 0.000 0.875 286 D CB 0.351 41.051 40.800 -0.168 0.000 1.192 286 D HN 0.523 nan 8.370 nan 0.000 0.450 287 I N 2.252 122.780 120.570 -0.070 0.000 2.226 287 I HA -0.268 3.884 4.170 -0.029 0.000 0.245 287 I C 1.144 177.245 176.117 -0.027 0.000 1.100 287 I CA 1.180 62.458 61.300 -0.037 0.000 1.374 287 I CB 0.054 38.044 38.000 -0.016 0.000 1.057 287 I HN 0.434 nan 8.210 nan 0.000 0.413 288 D N 0.911 121.284 120.400 -0.045 0.000 2.158 288 D HA -0.217 4.405 4.640 -0.029 0.000 0.197 288 D C 1.979 178.269 176.300 -0.017 0.000 0.995 288 D CA 2.027 56.011 54.000 -0.027 0.000 0.846 288 D CB -0.234 40.540 40.800 -0.043 0.000 0.941 288 D HN 0.649 nan 8.370 nan 0.000 0.456 289 I N -2.278 118.249 120.570 -0.072 0.000 3.603 289 I HA 0.102 4.254 4.170 -0.029 0.000 0.297 289 I C 1.923 178.036 176.117 -0.007 0.000 1.269 289 I CA 0.041 61.318 61.300 -0.038 0.000 1.361 289 I CB 0.053 37.959 38.000 -0.155 0.000 1.063 289 I HN -0.234 nan 8.210 nan 0.000 0.448 290 R N 1.750 122.237 120.500 -0.022 0.000 2.083 290 R HA -0.140 4.182 4.340 -0.029 0.000 0.237 290 R C 2.108 178.469 176.300 0.100 0.000 1.137 290 R CA 1.602 57.672 56.100 -0.050 0.000 0.951 290 R CB -0.413 29.888 30.300 0.002 0.000 0.851 290 R HN 0.214 nan 8.270 nan 0.000 0.434 291 K N 0.748 121.262 120.400 0.189 0.000 2.089 291 K HA -0.173 4.129 4.320 -0.029 0.000 0.210 291 K C 1.560 178.272 176.600 0.188 0.000 1.048 291 K CA 1.911 58.338 56.287 0.233 0.000 0.926 291 K CB -0.278 32.307 32.500 0.142 0.000 0.714 291 K HN 0.159 nan 8.250 nan 0.000 0.448 292 D N -0.226 120.249 120.400 0.125 0.000 2.103 292 D HA -0.075 4.548 4.640 -0.029 0.000 0.199 292 D C 1.864 178.218 176.300 0.090 0.000 0.978 292 D CA 0.790 54.855 54.000 0.109 0.000 0.829 292 D CB -0.190 40.679 40.800 0.116 0.000 0.981 292 D HN 0.070 nan 8.370 nan 0.000 0.464 293 L N -0.115 121.131 121.223 0.038 0.000 1.956 293 L HA -0.252 4.070 4.340 -0.029 0.000 0.216 293 L C 2.454 179.329 176.870 0.009 0.000 1.073 293 L CA 1.363 56.186 54.840 -0.029 0.000 0.762 293 L CB -0.785 41.182 42.059 -0.152 0.000 0.889 293 L HN 0.073 nan 8.230 nan 0.000 0.433 294 Y N 0.151 120.485 120.300 0.057 0.000 2.139 294 Y HA -0.306 4.226 4.550 -0.029 0.000 0.282 294 Y C 2.571 178.505 175.900 0.057 0.000 1.179 294 Y CA 1.379 59.518 58.100 0.064 0.000 1.161 294 Y CB -0.885 37.616 38.460 0.068 0.000 0.970 294 Y HN 0.193 nan 8.280 nan 0.000 0.511 295 A N -0.688 122.263 122.820 0.219 0.000 2.239 295 A HA -0.038 4.265 4.320 -0.029 0.000 0.209 295 A C 0.577 178.221 177.584 0.100 0.000 1.171 295 A CA 0.816 52.936 52.037 0.137 0.000 0.768 295 A CB -0.355 18.712 19.000 0.113 0.000 0.790 295 A HN 0.401 nan 8.150 nan 0.000 0.478 296 N N 1.105 119.861 118.700 0.093 0.000 2.711 296 N HA 0.088 4.810 4.740 -0.029 0.000 0.263 296 N C -1.590 173.952 175.510 0.053 0.000 1.667 296 N CA -0.186 52.902 53.050 0.063 0.000 0.785 296 N CB 0.476 38.994 38.487 0.051 0.000 1.231 296 N HN 0.217 nan 8.380 nan 0.000 0.503 297 N N 1.247 119.987 118.700 0.067 0.000 2.645 297 N HA 0.188 4.911 4.740 -0.029 0.000 0.233 297 N C -0.302 175.239 175.510 0.051 0.000 1.058 297 N CA -0.041 53.046 53.050 0.062 0.000 0.942 297 N CB 1.812 40.353 38.487 0.091 0.000 1.210 297 N HN 0.034 nan 8.380 nan 0.000 0.512 298 V N 3.347 123.280 119.914 0.032 0.000 2.567 298 V HA 0.379 4.481 4.120 -0.029 0.000 0.289 298 V C 0.631 176.740 176.094 0.024 0.000 1.049 298 V CA -0.300 62.015 62.300 0.025 0.000 0.969 298 V CB 1.597 33.425 31.823 0.008 0.000 0.995 298 V HN 0.457 nan 8.190 nan 0.000 0.471 299 M N 3.780 123.396 119.600 0.027 0.000 2.294 299 M HA 0.500 4.963 4.480 -0.029 0.000 0.335 299 M C -0.335 175.971 176.300 0.010 0.000 1.079 299 M CA -0.026 55.289 55.300 0.024 0.000 0.982 299 M CB 1.844 34.467 32.600 0.038 0.000 1.651 299 M HN 0.686 nan 8.290 nan 0.000 0.437 300 S N 2.068 117.769 115.700 0.002 0.000 2.548 300 S HA 0.936 5.389 4.470 -0.029 0.000 0.286 300 S C -0.441 174.147 174.600 -0.020 0.000 1.098 300 S CA 0.253 58.447 58.200 -0.009 0.000 0.930 300 S CB 1.945 65.141 63.200 -0.006 0.000 1.070 300 S HN 1.187 nan 8.310 nan 0.000 0.480 301 G N 1.637 110.410 108.800 -0.045 0.000 2.712 301 G HA2 0.123 4.065 3.960 -0.029 0.000 0.686 301 G HA3 0.123 4.065 3.960 -0.029 0.000 0.686 301 G C 0.723 175.561 174.900 -0.103 0.000 1.181 301 G CA -0.092 44.968 45.100 -0.066 0.000 0.762 301 G HN 1.561 nan 8.290 nan 0.000 0.641 302 G N -0.587 108.129 108.800 -0.140 0.000 2.462 302 G HA2 0.007 3.950 3.960 -0.029 0.000 0.220 302 G HA3 0.007 3.950 3.960 -0.029 0.000 0.220 302 G C 1.642 176.429 174.900 -0.188 0.000 1.121 302 G CA 2.164 47.155 45.100 -0.181 0.000 0.758 302 G HN 1.325 nan 8.290 nan 0.000 0.559 303 T N 0.531 115.016 114.554 -0.115 0.000 3.160 303 T HA 0.034 4.366 4.350 -0.029 0.000 0.257 303 T C 2.280 177.001 174.700 0.036 0.000 1.147 303 T CA 1.426 63.490 62.100 -0.060 0.000 1.064 303 T CB -0.159 68.732 68.868 0.038 0.000 0.949 303 T HN 0.543 nan 8.240 nan 0.000 0.526 304 T N -1.405 113.142 114.554 -0.011 0.000 3.105 304 T HA 0.251 4.584 4.350 -0.029 0.000 0.253 304 T C 1.559 176.275 174.700 0.028 0.000 1.047 304 T CA -0.274 61.857 62.100 0.053 0.000 0.944 304 T CB -0.132 68.754 68.868 0.031 0.000 1.016 304 T HN 0.064 nan 8.240 nan 0.000 0.544 305 M N 0.732 120.278 119.600 -0.091 0.000 2.595 305 M HA 0.270 4.732 4.480 -0.029 0.000 0.248 305 M C -0.355 175.913 176.300 -0.053 0.000 1.119 305 M CA -0.189 55.050 55.300 -0.102 0.000 1.079 305 M CB -0.960 31.533 32.600 -0.179 0.000 1.472 305 M HN 0.342 nan 8.290 nan 0.000 0.501 306 Y N 2.016 122.346 120.300 0.051 0.000 2.729 306 Y HA 0.006 4.539 4.550 -0.028 0.000 0.331 306 Y C -1.646 174.321 175.900 0.111 0.000 1.208 306 Y CA -1.623 56.530 58.100 0.089 0.000 1.521 306 Y CB -0.682 37.843 38.460 0.107 0.000 1.233 306 Y HN 0.110 nan 8.280 nan 0.000 0.539 307 P HA -0.039 nan 4.420 nan 0.000 0.264 307 P C 0.787 178.222 177.300 0.225 0.000 1.179 307 P CA 1.542 64.757 63.100 0.191 0.000 0.763 307 P CB 0.522 32.314 31.700 0.153 0.000 0.806 308 G N 2.571 111.461 108.800 0.151 0.000 2.162 308 G HA2 -0.337 3.605 3.960 -0.029 0.000 0.260 308 G HA3 -0.337 3.605 3.960 -0.029 0.000 0.260 308 G C 0.826 175.818 174.900 0.154 0.000 0.976 308 G CA 0.254 45.434 45.100 0.134 0.000 0.655 308 G HN 0.585 nan 8.290 nan 0.000 0.533 309 I N 0.246 120.936 120.570 0.201 0.000 2.546 309 I HA 0.181 4.333 4.170 -0.029 0.000 0.255 309 I C 2.724 178.962 176.117 0.203 0.000 1.163 309 I CA 1.828 63.279 61.300 0.250 0.000 1.457 309 I CB -0.135 38.032 38.000 0.279 0.000 1.092 309 I HN 0.320 nan 8.210 nan 0.000 0.434 310 A N 0.154 123.058 122.820 0.141 0.000 1.929 310 A HA -0.185 4.117 4.320 -0.029 0.000 0.216 310 A C 1.932 179.568 177.584 0.086 0.000 1.176 310 A CA 1.730 53.833 52.037 0.110 0.000 0.628 310 A CB -0.509 18.541 19.000 0.083 0.000 0.816 310 A HN 0.406 nan 8.150 nan 0.000 0.444 311 D N -0.623 119.815 120.400 0.064 0.000 2.117 311 D HA -0.117 4.505 4.640 -0.029 0.000 0.198 311 D C 2.132 178.436 176.300 0.006 0.000 0.982 311 D CA 1.302 55.319 54.000 0.029 0.000 0.828 311 D CB -0.228 40.579 40.800 0.012 0.000 0.967 311 D HN 0.299 nan 8.370 nan 0.000 0.464 312 R N 0.456 120.952 120.500 -0.006 0.000 2.081 312 R HA -0.039 4.284 4.340 -0.029 0.000 0.235 312 R C 2.179 178.447 176.300 -0.054 0.000 1.131 312 R CA 1.034 57.060 56.100 -0.124 0.000 0.960 312 R CB -0.447 29.685 30.300 -0.280 0.000 0.856 312 R HN 0.061 nan 8.270 nan 0.000 0.436 313 M N 0.089 119.769 119.600 0.133 0.000 2.117 313 M HA -0.153 4.309 4.480 -0.029 0.000 0.262 313 M C 2.175 178.553 176.300 0.129 0.000 1.065 313 M CA 1.716 57.145 55.300 0.216 0.000 1.114 313 M CB -0.792 31.954 32.600 0.243 0.000 1.361 313 M HN 0.233 nan 8.290 nan 0.000 0.408 314 Q N 0.840 120.691 119.800 0.084 0.000 2.030 314 Q HA -0.203 4.120 4.340 -0.029 0.000 0.204 314 Q C 2.007 178.024 176.000 0.029 0.000 0.986 314 Q CA 2.229 58.068 55.803 0.060 0.000 0.843 314 Q CB -0.229 28.534 28.738 0.041 0.000 0.904 314 Q HN 0.430 nan 8.270 nan 0.000 0.420 315 K N -0.280 120.116 120.400 -0.007 0.000 1.987 315 K HA -0.235 4.068 4.320 -0.029 0.000 0.216 315 K C 1.890 178.466 176.600 -0.042 0.000 1.051 315 K CA 1.774 58.036 56.287 -0.041 0.000 0.942 315 K CB -0.200 32.250 32.500 -0.083 0.000 0.722 315 K HN 0.221 nan 8.250 nan 0.000 0.444 316 E N 0.665 120.830 120.200 -0.059 0.000 2.110 316 E HA -0.169 4.163 4.350 -0.029 0.000 0.193 316 E C 2.139 178.783 176.600 0.072 0.000 0.988 316 E CA 0.816 57.186 56.400 -0.050 0.000 0.804 316 E CB -0.135 29.451 29.700 -0.190 0.000 0.745 316 E HN 0.402 nan 8.360 nan 0.000 0.458 317 I N 1.397 122.036 120.570 0.115 0.000 2.286 317 I HA -0.183 3.969 4.170 -0.029 0.000 0.248 317 I C 2.187 178.334 176.117 0.051 0.000 1.115 317 I CA 1.220 62.606 61.300 0.143 0.000 1.392 317 I CB -1.446 36.673 38.000 0.198 0.000 1.065 317 I HN 0.059 nan 8.210 nan 0.000 0.418 318 T N 1.284 115.846 114.554 0.012 0.000 2.746 318 T HA -0.097 4.235 4.350 -0.029 0.000 0.267 318 T C 2.071 176.737 174.700 -0.057 0.000 1.039 318 T CA 1.415 63.494 62.100 -0.035 0.000 1.142 318 T CB -0.286 68.565 68.868 -0.030 0.000 0.866 318 T HN 0.437 nan 8.240 nan 0.000 0.444 319 A N 1.099 123.890 122.820 -0.048 0.000 1.933 319 A HA 0.043 4.346 4.320 -0.029 0.000 0.218 319 A C 2.218 179.741 177.584 -0.102 0.000 1.175 319 A CA 1.191 53.192 52.037 -0.061 0.000 0.628 319 A CB -0.696 18.277 19.000 -0.045 0.000 0.814 319 A HN 0.491 nan 8.150 nan 0.000 0.444 320 L N -1.197 119.935 121.223 -0.151 0.000 2.375 320 L HA 0.182 4.505 4.340 -0.029 0.000 0.215 320 L C 1.578 178.189 176.870 -0.431 0.000 1.108 320 L CA 0.199 54.821 54.840 -0.364 0.000 0.830 320 L CB -0.349 41.381 42.059 -0.548 0.000 0.959 320 L HN 0.389 nan 8.230 nan 0.000 0.457 321 A N -0.035 122.659 122.820 -0.210 0.000 2.257 321 A HA 0.532 4.834 4.320 -0.029 0.000 0.289 321 A C -2.191 175.334 177.584 -0.098 0.000 1.095 321 A CA -1.151 50.819 52.037 -0.110 0.000 0.836 321 A CB -0.397 18.463 19.000 -0.232 0.000 1.111 321 A HN -0.076 nan 8.150 nan 0.000 0.497 322 P HA 0.183 nan 4.420 nan 0.000 0.270 322 P C 0.637 177.888 177.300 -0.082 0.000 1.223 322 P CA -0.073 62.993 63.100 -0.057 0.000 0.785 322 P CB 0.551 32.230 31.700 -0.034 0.000 0.923 323 S N 0.101 115.769 115.700 -0.054 0.000 2.399 323 S HA -0.122 4.331 4.470 -0.029 0.000 0.231 323 S C 1.511 176.079 174.600 -0.052 0.000 1.022 323 S CA 1.889 60.059 58.200 -0.050 0.000 0.983 323 S CB -0.953 62.227 63.200 -0.033 0.000 0.803 323 S HN 0.752 nan 8.310 nan 0.000 0.480 324 T N -1.248 113.276 114.554 -0.050 0.000 3.107 324 T HA 0.342 4.674 4.350 -0.029 0.000 0.249 324 T C 0.311 174.978 174.700 -0.056 0.000 1.096 324 T CA -0.140 61.936 62.100 -0.041 0.000 1.012 324 T CB -0.300 68.554 68.868 -0.024 0.000 0.977 324 T HN 0.085 nan 8.240 nan 0.000 0.527 325 M N 2.808 122.347 119.600 -0.103 0.000 2.188 325 M HA 0.308 4.770 4.480 -0.029 0.000 0.354 325 M C 0.058 176.293 176.300 -0.109 0.000 1.342 325 M CA -0.406 54.803 55.300 -0.152 0.000 1.117 325 M CB 0.686 33.069 32.600 -0.362 0.000 1.670 325 M HN 0.030 nan 8.290 nan 0.000 0.466 326 K N 5.671 126.040 120.400 -0.052 0.000 2.316 326 K HA 0.296 4.599 4.320 -0.029 0.000 0.289 326 K C -1.269 175.337 176.600 0.010 0.000 1.070 326 K CA -0.291 55.989 56.287 -0.012 0.000 0.928 326 K CB 0.321 32.831 32.500 0.017 0.000 1.039 326 K HN 0.616 nan 8.250 nan 0.000 0.480 327 I N 4.237 124.814 120.570 0.012 0.000 2.412 327 I HA 0.344 4.496 4.170 -0.029 0.000 0.296 327 I C -0.265 175.896 176.117 0.073 0.000 0.987 327 I CA -0.557 60.781 61.300 0.064 0.000 1.180 327 I CB 1.469 39.498 38.000 0.048 0.000 1.340 327 I HN 0.666 nan 8.210 nan 0.000 0.455 328 K N 6.072 126.532 120.400 0.099 0.000 2.501 328 K HA 0.586 4.889 4.320 -0.029 0.000 0.252 328 K C -1.655 174.997 176.600 0.088 0.000 0.934 328 K CA -0.588 55.746 56.287 0.080 0.000 0.797 328 K CB 2.073 34.614 32.500 0.068 0.000 1.270 328 K HN 0.346 nan 8.250 nan 0.000 0.431 329 I N 5.371 125.987 120.570 0.077 0.000 2.382 329 I HA 0.310 4.462 4.170 -0.029 0.000 0.286 329 I C -0.346 175.809 176.117 0.064 0.000 1.002 329 I CA -0.936 60.412 61.300 0.079 0.000 1.135 329 I CB 0.836 38.889 38.000 0.089 0.000 1.288 329 I HN 0.521 nan 8.210 nan 0.000 0.448 330 I N 5.265 125.869 120.570 0.057 0.000 2.342 330 I HA 0.491 4.643 4.170 -0.029 0.000 0.291 330 I C 0.672 176.816 176.117 0.045 0.000 1.010 330 I CA 0.095 61.423 61.300 0.047 0.000 1.308 330 I CB 1.472 39.496 38.000 0.041 0.000 1.400 330 I HN 0.703 nan 8.210 nan 0.000 0.488 331 A N 7.708 130.554 122.820 0.043 0.000 2.893 331 A HA 0.675 4.977 4.320 -0.029 0.000 0.333 331 A C -2.512 175.092 177.584 0.033 0.000 1.152 331 A CA -1.335 50.727 52.037 0.040 0.000 0.782 331 A CB -0.370 18.660 19.000 0.049 0.000 1.108 331 A HN 0.449 nan 8.150 nan 0.000 0.469 332 P HA 0.141 nan 4.420 nan 0.000 0.263 332 P C -1.931 175.384 177.300 0.026 0.000 1.195 332 P CA -0.745 62.374 63.100 0.032 0.000 0.762 332 P CB 0.644 32.366 31.700 0.035 0.000 0.799 333 P HA -0.189 nan 4.420 nan 0.000 0.217 333 P C 0.897 178.210 177.300 0.022 0.000 1.148 333 P CA 1.435 64.549 63.100 0.024 0.000 0.828 333 P CB -0.111 31.608 31.700 0.032 0.000 0.783 334 E N 0.637 120.864 120.200 0.044 0.000 2.368 334 E HA -0.052 4.281 4.350 -0.029 0.000 0.188 334 E C 1.091 177.709 176.600 0.030 0.000 1.061 334 E CA -0.086 56.359 56.400 0.075 0.000 0.933 334 E CB -0.639 29.140 29.700 0.132 0.000 1.091 334 E HN 0.394 nan 8.360 nan 0.000 0.458 335 R N 1.741 122.226 120.500 -0.025 0.000 2.339 335 R HA -0.006 4.317 4.340 -0.029 0.000 0.199 335 R C 1.692 177.915 176.300 -0.128 0.000 1.018 335 R CA 0.670 56.746 56.100 -0.041 0.000 1.036 335 R CB -0.457 29.829 30.300 -0.024 0.000 0.899 335 R HN 0.120 nan 8.270 nan 0.000 0.473 336 K N 0.011 120.230 120.400 -0.302 0.000 2.459 336 K HA -0.067 4.235 4.320 -0.029 0.000 0.193 336 K C -0.052 176.179 176.600 -0.616 0.000 1.030 336 K CA 0.593 56.576 56.287 -0.507 0.000 1.026 336 K CB 0.125 32.239 32.500 -0.642 0.000 0.809 336 K HN 0.395 nan 8.250 nan 0.000 0.504 337 Y N 0.410 120.725 120.300 0.024 0.000 2.719 337 Y HA 0.320 4.852 4.550 -0.031 0.000 0.251 337 Y C 1.433 177.417 175.900 0.140 0.000 1.159 337 Y CA -0.731 57.411 58.100 0.070 0.000 1.166 337 Y CB 1.061 39.535 38.460 0.024 0.000 1.219 337 Y HN -0.018 nan 8.280 nan 0.000 0.551 338 S N 0.056 115.854 115.700 0.162 0.000 2.400 338 S HA -0.165 4.287 4.470 -0.029 0.000 0.232 338 S C 2.095 176.772 174.600 0.128 0.000 1.025 338 S CA 1.531 59.812 58.200 0.134 0.000 0.993 338 S CB -0.259 62.977 63.200 0.061 0.000 0.808 338 S HN 0.330 nan 8.310 nan 0.000 0.478 339 V N 0.245 120.233 119.914 0.124 0.000 2.237 339 V HA -0.190 3.912 4.120 -0.029 0.000 0.245 339 V C 1.867 178.033 176.094 0.120 0.000 1.046 339 V CA 1.843 64.197 62.300 0.090 0.000 1.007 339 V CB -0.922 30.946 31.823 0.075 0.000 0.638 339 V HN 0.682 nan 8.190 nan 0.000 0.445 340 W N 0.755 122.079 121.300 0.041 0.000 2.302 340 W HA -0.283 4.360 4.660 -0.028 0.000 0.320 340 W C 2.271 178.805 176.519 0.025 0.000 1.241 340 W CA 2.424 59.786 57.345 0.030 0.000 1.264 340 W CB -0.398 29.086 29.460 0.039 0.000 1.154 340 W HN 0.194 nan 8.180 nan 0.000 0.483 341 I N 0.698 121.482 120.570 0.357 0.000 2.194 341 I HA -0.288 3.865 4.170 -0.029 0.000 0.246 341 I C 2.701 178.770 176.117 -0.080 0.000 1.093 341 I CA 1.719 63.115 61.300 0.160 0.000 1.355 341 I CB -1.356 36.808 38.000 0.273 0.000 1.046 341 I HN 0.242 nan 8.210 nan 0.000 0.413 342 G N 0.398 109.183 108.800 -0.026 0.000 2.469 342 G HA2 -0.230 3.713 3.960 -0.029 0.000 0.219 342 G HA3 -0.230 3.713 3.960 -0.029 0.000 0.219 342 G C 1.719 176.529 174.900 -0.150 0.000 1.150 342 G CA 0.938 46.022 45.100 -0.028 0.000 0.763 342 G HN 0.517 nan 8.290 nan 0.000 0.561 343 G N 0.098 108.743 108.800 -0.259 0.000 2.408 343 G HA2 -0.141 3.802 3.960 -0.029 0.000 0.217 343 G HA3 -0.141 3.802 3.960 -0.029 0.000 0.217 343 G C 2.068 176.691 174.900 -0.461 0.000 1.150 343 G CA 1.500 46.378 45.100 -0.369 0.000 0.776 343 G HN 0.513 nan 8.290 nan 0.000 0.542 344 S N 0.138 115.454 115.700 -0.641 0.000 2.368 344 S HA -0.066 4.386 4.470 -0.029 0.000 0.225 344 S C 2.393 176.823 174.600 -0.284 0.000 1.030 344 S CA 1.111 58.971 58.200 -0.568 0.000 0.999 344 S CB -0.262 62.440 63.200 -0.830 0.000 0.844 344 S HN 0.372 nan 8.310 nan 0.000 0.459 345 I N 0.690 121.116 120.570 -0.240 0.000 2.202 345 I HA -0.123 4.029 4.170 -0.029 0.000 0.242 345 I C 2.353 178.333 176.117 -0.228 0.000 1.091 345 I CA 0.930 62.128 61.300 -0.171 0.000 1.368 345 I CB -0.343 37.581 38.000 -0.126 0.000 1.058 345 I HN 0.324 nan 8.210 nan 0.000 0.410 346 L N 1.193 122.211 121.223 -0.341 0.000 2.017 346 L HA -0.135 4.187 4.340 -0.029 0.000 0.208 346 L C 2.591 179.139 176.870 -0.536 0.000 1.073 346 L CA 2.107 56.624 54.840 -0.537 0.000 0.745 346 L CB -0.753 40.868 42.059 -0.730 0.000 0.894 346 L HN 0.192 nan 8.230 nan 0.000 0.432 347 A N -1.414 121.156 122.820 -0.417 0.000 1.948 347 A HA -0.218 4.084 4.320 -0.029 0.000 0.220 347 A C 2.314 179.993 177.584 0.158 0.000 1.177 347 A CA 2.227 54.229 52.037 -0.059 0.000 0.636 347 A CB -0.862 18.162 19.000 0.040 0.000 0.815 347 A HN 0.571 nan 8.150 nan 0.000 0.449 348 S N -0.810 114.903 115.700 0.021 0.000 2.501 348 S HA 0.225 4.678 4.470 -0.029 0.000 0.220 348 S C 0.701 175.325 174.600 0.040 0.000 0.997 348 S CA -0.309 57.922 58.200 0.052 0.000 0.919 348 S CB -0.327 62.876 63.200 0.006 0.000 0.778 348 S HN 0.464 nan 8.310 nan 0.000 0.523 349 L N 1.535 122.754 121.223 -0.006 0.000 2.499 349 L HA 0.017 4.339 4.340 -0.029 0.000 0.281 349 L C 1.802 178.700 176.870 0.047 0.000 1.234 349 L CA -0.044 54.787 54.840 -0.015 0.000 0.839 349 L CB 0.447 42.454 42.059 -0.087 0.000 1.104 349 L HN 0.182 nan 8.230 nan 0.000 0.500 350 S N 0.207 115.917 115.700 0.015 0.000 2.377 350 S HA -0.119 4.333 4.470 -0.029 0.000 0.223 350 S C 1.606 176.213 174.600 0.011 0.000 1.030 350 S CA 1.518 59.731 58.200 0.021 0.000 0.970 350 S CB 0.030 63.233 63.200 0.004 0.000 0.830 350 S HN 0.848 nan 8.310 nan 0.000 0.473 351 T N 1.055 115.603 114.554 -0.011 0.000 2.962 351 T HA -0.005 4.327 4.350 -0.029 0.000 0.270 351 T C 1.194 175.876 174.700 -0.029 0.000 1.088 351 T CA 0.954 63.036 62.100 -0.029 0.000 1.127 351 T CB -0.371 68.465 68.868 -0.053 0.000 0.883 351 T HN 0.528 nan 8.240 nan 0.000 0.493 352 F N 1.905 121.744 119.950 -0.185 0.000 2.569 352 F HA 0.114 4.624 4.527 -0.030 0.000 0.295 352 F C 2.158 177.800 175.800 -0.262 0.000 1.115 352 F CA 0.266 58.085 58.000 -0.302 0.000 1.450 352 F CB -0.196 38.564 39.000 -0.401 0.000 1.107 352 F HN -0.084 nan 8.300 nan 0.000 0.563 353 Q N 1.010 120.704 119.800 -0.176 0.000 2.135 353 Q HA -0.269 4.053 4.340 -0.029 0.000 0.204 353 Q C 2.127 178.086 176.000 -0.067 0.000 0.981 353 Q CA 2.088 57.889 55.803 -0.003 0.000 0.856 353 Q CB -1.002 27.805 28.738 0.114 0.000 0.902 353 Q HN 0.743 nan 8.270 nan 0.000 0.425 354 Q N -0.680 119.032 119.800 -0.147 0.000 2.291 354 Q HA -0.037 4.285 4.340 -0.029 0.000 0.205 354 Q C 1.660 177.551 176.000 -0.180 0.000 0.970 354 Q CA 1.035 56.773 55.803 -0.109 0.000 0.876 354 Q CB -0.250 28.444 28.738 -0.074 0.000 0.935 354 Q HN 0.322 nan 8.270 nan 0.000 0.455 355 M N -0.519 118.813 119.600 -0.448 0.000 2.561 355 M HA 0.121 4.583 4.480 -0.029 0.000 0.238 355 M C -0.264 175.745 176.300 -0.485 0.000 1.131 355 M CA 0.026 55.033 55.300 -0.489 0.000 1.046 355 M CB 0.097 32.309 32.600 -0.648 0.000 1.532 355 M HN 0.160 nan 8.290 nan 0.000 0.497 356 W N 1.152 122.143 121.300 -0.515 0.000 2.042 356 W HA 0.149 4.790 4.660 -0.031 0.000 0.358 356 W C -0.065 176.461 176.519 0.013 0.000 1.325 356 W CA -0.155 57.048 57.345 -0.236 0.000 1.311 356 W CB 0.330 29.670 29.460 -0.200 0.000 1.210 356 W HN -0.059 nan 8.180 nan 0.000 0.620 357 I N 2.347 123.215 120.570 0.496 0.000 2.390 357 I HA 0.147 4.299 4.170 -0.029 0.000 0.283 357 I C 0.270 176.643 176.117 0.426 0.000 1.016 357 I CA -0.767 60.772 61.300 0.397 0.000 1.151 357 I CB 0.675 38.943 38.000 0.446 0.000 1.293 357 I HN 0.284 nan 8.210 nan 0.000 0.458 358 T N 1.126 115.822 114.554 0.236 0.000 2.868 358 T HA 0.163 4.496 4.350 -0.029 0.000 0.292 358 T C 1.019 175.774 174.700 0.091 0.000 1.028 358 T CA -0.677 61.525 62.100 0.170 0.000 1.059 358 T CB 1.792 70.699 68.868 0.066 0.000 0.991 358 T HN 0.638 nan 8.240 nan 0.000 0.531 359 K N 0.343 120.821 120.400 0.129 0.000 2.147 359 K HA -0.195 4.108 4.320 -0.029 0.000 0.205 359 K C 2.367 178.894 176.600 -0.122 0.000 1.049 359 K CA 1.326 57.575 56.287 -0.063 0.000 0.936 359 K CB -0.140 32.450 32.500 0.150 0.000 0.722 359 K HN 0.782 nan 8.250 nan 0.000 0.446 360 Q N 0.776 120.545 119.800 -0.052 0.000 1.993 360 Q HA -0.221 4.102 4.340 -0.029 0.000 0.202 360 Q C 1.742 177.689 176.000 -0.088 0.000 0.984 360 Q CA 1.920 57.687 55.803 -0.061 0.000 0.837 360 Q CB -0.009 28.710 28.738 -0.032 0.000 0.902 360 Q HN 0.391 nan 8.270 nan 0.000 0.423 361 E N -0.647 119.517 120.200 -0.061 0.000 2.097 361 E HA -0.256 4.076 4.350 -0.029 0.000 0.196 361 E C 1.824 178.369 176.600 -0.092 0.000 1.000 361 E CA 1.543 57.914 56.400 -0.048 0.000 0.804 361 E CB -0.277 29.430 29.700 0.012 0.000 0.740 361 E HN 0.454 nan 8.360 nan 0.000 0.454 362 Y N 2.220 122.314 120.300 -0.344 0.000 2.109 362 Y HA -0.198 4.335 4.550 -0.028 0.000 0.285 362 Y C 1.736 177.459 175.900 -0.295 0.000 1.131 362 Y CA 1.940 59.775 58.100 -0.441 0.000 1.121 362 Y CB -0.373 37.434 38.460 -1.090 0.000 0.987 362 Y HN -0.073 nan 8.280 nan 0.000 0.495 363 D N 0.394 120.472 120.400 -0.537 0.000 2.158 363 D HA -0.213 4.409 4.640 -0.029 0.000 0.197 363 D C 2.012 178.116 176.300 -0.327 0.000 0.995 363 D CA 1.735 55.450 54.000 -0.474 0.000 0.846 363 D CB -0.379 40.286 40.800 -0.225 0.000 0.941 363 D HN 0.695 nan 8.370 nan 0.000 0.456 364 E N 0.366 120.431 120.200 -0.225 0.000 1.998 364 E HA -0.096 4.237 4.350 -0.029 0.000 0.195 364 E C 2.018 178.527 176.600 -0.152 0.000 0.994 364 E CA 1.032 57.342 56.400 -0.149 0.000 0.835 364 E CB -0.090 29.552 29.700 -0.096 0.000 0.786 364 E HN 0.123 nan 8.360 nan 0.000 0.467 365 A N 0.405 123.150 122.820 -0.126 0.000 1.873 365 A HA 0.233 4.536 4.320 -0.029 0.000 0.215 365 A C 1.278 178.801 177.584 -0.101 0.000 1.186 365 A CA 1.675 53.663 52.037 -0.082 0.000 0.616 365 A CB -0.932 18.049 19.000 -0.032 0.000 0.823 365 A HN 0.666 nan 8.150 nan 0.000 0.442 366 G N -2.885 105.818 108.800 -0.161 0.000 2.525 366 G HA2 0.024 3.967 3.960 -0.029 0.000 0.685 366 G HA3 0.024 3.967 3.960 -0.029 0.000 0.685 366 G C -1.837 173.104 174.900 0.068 0.000 1.290 366 G CA -0.306 44.701 45.100 -0.155 0.000 0.915 366 G HN 0.028 nan 8.290 nan 0.000 0.548 367 P HA -0.116 nan 4.420 nan 0.000 0.217 367 P C 2.053 179.394 177.300 0.068 0.000 1.151 367 P CA 2.435 65.643 63.100 0.181 0.000 0.849 367 P CB -0.090 31.709 31.700 0.166 0.000 0.787 368 S N -1.974 113.792 115.700 0.111 0.000 2.727 368 S HA -0.016 4.436 4.470 -0.029 0.000 0.226 368 S C 1.590 176.267 174.600 0.129 0.000 0.963 368 S CA 0.175 58.495 58.200 0.201 0.000 0.950 368 S CB -1.346 61.967 63.200 0.188 0.000 0.779 368 S HN 0.148 nan 8.310 nan 0.000 0.532 369 I N 0.218 120.798 120.570 0.016 0.000 3.645 369 I HA 0.196 4.348 4.170 -0.029 0.000 0.300 369 I C 1.659 177.752 176.117 -0.041 0.000 1.260 369 I CA 0.217 61.531 61.300 0.024 0.000 1.365 369 I CB 0.382 38.411 38.000 0.049 0.000 1.077 369 I HN 0.295 nan 8.210 nan 0.000 0.439 370 V N 2.318 122.106 119.914 -0.210 0.000 3.592 370 V HA -0.022 4.080 4.120 -0.029 0.000 0.272 370 V C 0.716 176.624 176.094 -0.310 0.000 1.228 370 V CA 0.464 62.622 62.300 -0.237 0.000 1.173 370 V CB -1.136 30.550 31.823 -0.228 0.000 0.873 370 V HN 0.295 nan 8.190 nan 0.000 0.476 371 H N 0.000 119.105 119.070 0.058 0.000 2.539 371 H HA 0.000 4.539 4.556 -0.029 0.000 0.296 371 H CA 0.000 56.079 56.048 0.051 0.000 1.023 371 H CB 0.000 29.789 29.762 0.045 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496