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 1u09_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLIVDTRDVE ERVHVMRKTK LAPTVAHGVF NPEFGPAALS NKDPRLNEGV DATA SEQUENCE VLDEVIFSKH KGDTKMSAED KALFRRCAAD YASRLHSVLG TANAPLSIYE DATA SEQUENCE AIKGVDGLDA MEPDTAPGLP WALQGKRRGA LIDFENGTVG PEVEAALKLM DATA SEQUENCE EKREYKFACQ TFLKDEIRPM EKVRAGKTRI VDVLPVEHIL YTRMMIGRFC DATA SEQUENCE AQMHSNNGPQ IGSAVGCNPD VDWQRFGTHF AQYRNVWDVD YSAFDANHCS DATA SEQUENCE DAMNIMFEEV FRTEFGFHPN AEWILKTLVN TEHAYENKRI TVEGGMPSGC DATA SEQUENCE SATSIINTIL NNIYVLYALR RHYEGVELDT YTMISYGDDI VVASDYDLDF DATA SEQUENCE EALKPHFKSL GQTITPADKS DKGFVLGHSI TDVTFLKRHF HMDYGTGFYK DATA SEQUENCE PVMASKTLEA ILSFARRGTI QEKLISVAGL AVHSGPDEYR RLFEPFQGLF DATA SEQUENCE EIPSYRSLYL RWVNAVCGDA AALEHH 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.961 174.900 0.102 0.000 0.946 1 G CA 0.000 45.198 45.100 0.163 0.000 0.502 2 L N 0.774 122.006 121.223 0.015 0.000 2.287 2 L HA 0.702 5.040 4.340 -0.002 0.000 0.287 2 L C -0.193 176.656 176.870 -0.036 0.000 1.022 2 L CA -0.776 54.067 54.840 0.004 0.000 0.814 2 L CB 0.947 43.004 42.059 -0.004 0.000 1.217 2 L HN 0.424 nan 8.230 nan 0.000 0.420 3 I N 6.286 126.841 120.570 -0.025 0.000 2.421 3 I HA 0.069 4.238 4.170 -0.002 0.000 0.291 3 I C 1.124 177.215 176.117 -0.044 0.000 1.089 3 I CA -0.190 61.078 61.300 -0.055 0.000 1.354 3 I CB 1.046 39.019 38.000 -0.045 0.000 1.413 3 I HN 0.669 nan 8.210 nan 0.000 0.513 4 V N 1.035 120.920 119.914 -0.049 0.000 3.650 4 V HA 0.322 4.440 4.120 -0.002 0.000 0.271 4 V C 0.101 176.167 176.094 -0.046 0.000 1.281 4 V CA 0.388 62.663 62.300 -0.041 0.000 1.120 4 V CB -0.172 31.628 31.823 -0.038 0.000 0.856 4 V HN 0.830 nan 8.190 nan 0.000 0.443 5 D N -1.297 119.068 120.400 -0.058 0.000 2.745 5 D HA 0.505 5.144 4.640 -0.002 0.000 0.221 5 D C -1.188 175.065 176.300 -0.078 0.000 1.237 5 D CA 0.005 53.969 54.000 -0.061 0.000 0.781 5 D CB 2.061 42.827 40.800 -0.056 0.000 1.575 5 D HN 0.115 nan 8.370 nan 0.000 0.482 6 T N 2.462 116.971 114.554 -0.076 0.000 2.921 6 T HA 0.746 5.095 4.350 -0.002 0.000 0.297 6 T C -0.963 173.696 174.700 -0.068 0.000 1.013 6 T CA -0.844 61.200 62.100 -0.092 0.000 0.990 6 T CB 1.239 70.042 68.868 -0.108 0.000 1.023 6 T HN 0.556 nan 8.240 nan 0.000 0.447 7 R N 1.049 121.511 120.500 -0.063 0.000 2.739 7 R HA 0.732 5.071 4.340 -0.002 0.000 0.271 7 R C -1.909 174.370 176.300 -0.035 0.000 1.010 7 R CA -1.054 55.019 56.100 -0.045 0.000 0.897 7 R CB 1.450 31.724 30.300 -0.043 0.000 1.236 7 R HN 0.289 nan 8.270 nan 0.000 0.466 8 D N 1.298 121.683 120.400 -0.025 0.000 2.168 8 D HA 0.429 5.068 4.640 -0.002 0.000 0.246 8 D C -0.896 175.395 176.300 -0.016 0.000 1.050 8 D CA -0.447 53.544 54.000 -0.014 0.000 0.857 8 D CB 2.602 43.397 40.800 -0.008 0.000 1.169 8 D HN 0.241 nan 8.370 nan 0.000 0.453 9 V N 1.775 121.681 119.914 -0.013 0.000 3.126 9 V HA 0.116 4.235 4.120 -0.002 0.000 0.314 9 V C 0.643 176.727 176.094 -0.015 0.000 1.138 9 V CA -0.411 61.878 62.300 -0.018 0.000 1.034 9 V CB 2.164 33.972 31.823 -0.025 0.000 1.075 9 V HN 0.409 nan 8.190 nan 0.000 0.442 10 E N 0.998 121.186 120.200 -0.019 0.000 2.031 10 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 10 E C 0.322 176.908 176.600 -0.022 0.000 0.994 10 E CA 1.250 57.639 56.400 -0.018 0.000 0.800 10 E CB -0.107 29.581 29.700 -0.019 0.000 0.752 10 E HN 0.744 nan 8.360 nan 0.000 0.447 11 E N 1.492 121.673 120.200 -0.031 0.000 2.366 11 E HA 0.036 4.385 4.350 -0.002 0.000 0.266 11 E C -0.127 176.446 176.600 -0.046 0.000 1.015 11 E CA -0.061 56.313 56.400 -0.043 0.000 0.906 11 E CB 0.585 30.256 29.700 -0.049 0.000 0.979 11 E HN 0.021 nan 8.360 nan 0.000 0.443 12 R N 3.363 123.821 120.500 -0.070 0.000 2.207 12 R HA 0.223 4.562 4.340 -0.002 0.000 0.334 12 R C -1.152 175.061 176.300 -0.145 0.000 1.013 12 R CA -0.468 55.587 56.100 -0.075 0.000 0.858 12 R CB 0.757 31.027 30.300 -0.050 0.000 1.094 12 R HN 0.275 nan 8.270 nan 0.000 0.457 13 V N 5.903 125.771 119.914 -0.078 0.000 2.320 13 V HA 0.138 4.257 4.120 -0.002 0.000 0.265 13 V C 0.114 176.194 176.094 -0.023 0.000 1.048 13 V CA -0.543 61.718 62.300 -0.065 0.000 0.865 13 V CB 0.480 32.305 31.823 0.003 0.000 1.043 13 V HN 0.849 nan 8.190 nan 0.000 0.474 14 H N 2.836 121.880 119.070 -0.043 0.000 3.001 14 H HA 0.152 4.707 4.556 -0.002 0.000 0.334 14 H C 0.940 176.204 175.328 -0.106 0.000 1.034 14 H CA 0.214 56.216 56.048 -0.077 0.000 1.420 14 H CB 1.234 30.976 29.762 -0.033 0.000 1.405 14 H HN 0.602 nan 8.280 nan 0.000 0.593 15 V N -0.159 119.710 119.914 -0.076 0.000 3.368 15 V HA 0.138 4.257 4.120 -0.002 0.000 0.255 15 V C 0.552 176.541 176.094 -0.175 0.000 1.466 15 V CA -0.381 61.816 62.300 -0.171 0.000 1.095 15 V CB 0.503 32.097 31.823 -0.381 0.000 0.899 15 V HN 0.432 nan 8.190 nan 0.000 0.440 16 M N 2.520 122.025 119.600 -0.159 0.000 2.238 16 M HA 0.537 5.016 4.480 -0.002 0.000 0.347 16 M C 0.145 176.365 176.300 -0.133 0.000 1.173 16 M CA 0.862 56.084 55.300 -0.130 0.000 1.147 16 M CB 0.268 32.800 32.600 -0.114 0.000 1.547 16 M HN 0.447 nan 8.290 nan 0.000 0.455 17 R N 1.011 121.439 120.500 -0.119 0.000 2.870 17 R HA 0.652 4.990 4.340 -0.002 0.000 0.262 17 R C -1.102 175.155 176.300 -0.071 0.000 1.112 17 R CA -1.190 54.849 56.100 -0.102 0.000 0.976 17 R CB 1.385 31.605 30.300 -0.134 0.000 1.261 17 R HN 0.319 nan 8.270 nan 0.000 0.453 18 K N 0.744 121.114 120.400 -0.050 0.000 2.244 18 K HA 0.244 4.563 4.320 -0.002 0.000 0.260 18 K C -0.632 175.954 176.600 -0.024 0.000 0.951 18 K CA -0.219 56.050 56.287 -0.031 0.000 0.826 18 K CB 1.991 34.480 32.500 -0.017 0.000 1.108 18 K HN 0.486 nan 8.250 nan 0.000 0.433 19 T N 1.892 116.434 114.554 -0.019 0.000 2.926 19 T HA 0.101 4.450 4.350 -0.002 0.000 0.307 19 T C 0.422 175.127 174.700 0.009 0.000 1.059 19 T CA 0.268 62.362 62.100 -0.011 0.000 1.122 19 T CB 0.367 69.227 68.868 -0.013 0.000 0.972 19 T HN 0.573 nan 8.240 nan 0.000 0.545 20 K N 3.039 123.450 120.400 0.018 0.000 2.358 20 K HA 0.291 4.610 4.320 -0.002 0.000 0.197 20 K C -0.017 176.611 176.600 0.046 0.000 1.025 20 K CA -0.063 56.243 56.287 0.032 0.000 1.104 20 K CB 0.349 32.871 32.500 0.037 0.000 0.855 20 K HN 0.469 nan 8.250 nan 0.000 0.531 21 L N 1.500 122.752 121.223 0.049 0.000 2.292 21 L HA 0.438 4.777 4.340 -0.002 0.000 0.284 21 L C -0.187 176.766 176.870 0.138 0.000 1.065 21 L CA -0.699 54.195 54.840 0.090 0.000 0.806 21 L CB 1.407 43.498 42.059 0.053 0.000 1.175 21 L HN -0.000 nan 8.230 nan 0.000 0.431 22 A N 4.934 127.859 122.820 0.175 0.000 2.454 22 A HA 0.871 5.190 4.320 -0.002 0.000 0.302 22 A C -2.718 174.949 177.584 0.138 0.000 1.079 22 A CA -1.704 50.421 52.037 0.146 0.000 0.731 22 A CB 1.604 20.647 19.000 0.070 0.000 1.299 22 A HN 0.396 nan 8.150 nan 0.000 0.413 23 P HA 0.303 nan 4.420 nan 0.000 0.272 23 P C 0.189 177.401 177.300 -0.146 0.000 1.223 23 P CA 0.194 63.105 63.100 -0.315 0.000 0.784 23 P CB 0.805 32.172 31.700 -0.555 0.000 0.923 24 T N -2.479 111.991 114.554 -0.139 0.000 2.870 24 T HA 0.214 4.563 4.350 -0.002 0.000 0.277 24 T C 1.007 175.640 174.700 -0.112 0.000 1.000 24 T CA -0.573 61.512 62.100 -0.024 0.000 0.982 24 T CB 0.510 69.451 68.868 0.121 0.000 1.249 24 T HN 0.108 nan 8.240 nan 0.000 0.589 25 V N 0.825 120.642 119.914 -0.161 0.000 2.469 25 V HA -0.019 4.100 4.120 -0.002 0.000 0.251 25 V C 2.674 178.505 176.094 -0.439 0.000 1.064 25 V CA 2.522 64.648 62.300 -0.289 0.000 1.066 25 V CB -1.406 30.215 31.823 -0.337 0.000 0.667 25 V HN 1.021 nan 8.190 nan 0.000 0.461 26 A N -1.214 121.269 122.820 -0.562 0.000 2.066 26 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 26 A C 2.157 179.466 177.584 -0.458 0.000 1.157 26 A CA 1.369 53.015 52.037 -0.651 0.000 0.670 26 A CB -0.924 17.840 19.000 -0.394 0.000 0.804 26 A HN 0.810 nan 8.150 nan 0.000 0.453 27 H N 0.321 119.185 119.070 -0.343 0.000 2.319 27 H HA -0.157 4.398 4.556 -0.002 0.000 0.299 27 H C 2.200 177.390 175.328 -0.230 0.000 1.092 27 H CA 2.007 57.877 56.048 -0.295 0.000 1.302 27 H CB -0.483 29.029 29.762 -0.416 0.000 1.373 27 H HN 0.400 nan 8.280 nan 0.000 0.497 28 G N -0.254 108.501 108.800 -0.074 0.000 2.509 28 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.218 28 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.218 28 G C 1.806 176.592 174.900 -0.191 0.000 1.124 28 G CA 0.841 45.891 45.100 -0.084 0.000 0.776 28 G HN 0.376 nan 8.290 nan 0.000 0.547 29 V N -0.297 119.406 119.914 -0.351 0.000 2.575 29 V HA 0.130 4.249 4.120 -0.002 0.000 0.242 29 V C 2.112 178.027 176.094 -0.299 0.000 1.045 29 V CA 0.820 62.869 62.300 -0.418 0.000 1.065 29 V CB -0.406 30.989 31.823 -0.712 0.000 0.717 29 V HN 0.263 nan 8.190 nan 0.000 0.467 30 F N 0.259 120.112 119.950 -0.161 0.000 2.569 30 F HA 0.237 4.763 4.527 -0.002 0.000 0.295 30 F C 1.185 176.889 175.800 -0.158 0.000 1.115 30 F CA -0.623 57.290 58.000 -0.146 0.000 1.450 30 F CB -1.478 37.434 39.000 -0.146 0.000 1.107 30 F HN 0.223 nan 8.300 nan 0.000 0.563 31 N N 0.446 119.081 118.700 -0.109 0.000 2.686 31 N HA -0.165 4.573 4.740 -0.002 0.000 0.261 31 N C -2.619 172.857 175.510 -0.057 0.000 1.001 31 N CA 0.019 52.967 53.050 -0.170 0.000 0.764 31 N CB -1.211 37.239 38.487 -0.061 0.000 0.898 31 N HN 0.190 nan 8.380 nan 0.000 0.544 32 P HA 0.012 nan 4.420 nan 0.000 0.271 32 P C -0.180 177.285 177.300 0.275 0.000 1.218 32 P CA 0.238 63.451 63.100 0.187 0.000 0.780 32 P CB 0.750 32.594 31.700 0.239 0.000 0.901 33 E N 1.708 122.097 120.200 0.315 0.000 2.351 33 E HA 0.213 4.562 4.350 -0.002 0.000 0.236 33 E C -0.520 176.026 176.600 -0.090 0.000 1.341 33 E CA 0.105 56.549 56.400 0.074 0.000 1.579 33 E CB -0.769 28.886 29.700 -0.075 0.000 1.393 33 E HN 0.377 nan 8.360 nan 0.000 0.438 34 F N -0.697 119.321 119.950 0.114 0.000 2.603 34 F HA 0.724 5.250 4.527 -0.001 0.000 0.317 34 F C 0.828 176.683 175.800 0.093 0.000 1.066 34 F CA -0.961 57.086 58.000 0.078 0.000 0.941 34 F CB 2.238 41.282 39.000 0.074 0.000 1.291 34 F HN -0.080 nan 8.300 nan 0.000 0.472 35 G N 0.577 109.414 108.800 0.061 0.000 2.623 35 G HA2 0.593 4.552 3.960 -0.002 0.000 0.290 35 G HA3 0.593 4.552 3.960 -0.002 0.000 0.290 35 G C -3.454 171.269 174.900 -0.294 0.000 1.437 35 G CA -1.583 43.411 45.100 -0.177 0.000 0.798 35 G HN 0.226 nan 8.290 nan 0.000 0.488 36 P HA 0.383 nan 4.420 nan 0.000 0.268 36 P C 0.329 177.564 177.300 -0.110 0.000 1.204 36 P CA 0.179 63.146 63.100 -0.222 0.000 0.768 36 P CB 0.978 32.581 31.700 -0.161 0.000 0.842 37 A N 3.515 126.284 122.820 -0.084 0.000 2.466 37 A HA 0.423 4.742 4.320 -0.002 0.000 0.238 37 A C 0.512 178.069 177.584 -0.046 0.000 1.074 37 A CA 0.063 52.067 52.037 -0.054 0.000 0.774 37 A CB -0.354 18.620 19.000 -0.044 0.000 1.015 37 A HN 0.582 nan 8.150 nan 0.000 0.498 38 A N 1.217 124.016 122.820 -0.034 0.000 2.454 38 A HA 0.497 4.816 4.320 -0.002 0.000 0.260 38 A C 0.493 178.061 177.584 -0.027 0.000 1.106 38 A CA -0.223 51.799 52.037 -0.025 0.000 0.780 38 A CB -0.232 18.759 19.000 -0.015 0.000 1.044 38 A HN 0.877 nan 8.150 nan 0.000 0.498 39 L N 2.084 123.288 121.223 -0.033 0.000 2.857 39 L HA 0.254 4.593 4.340 -0.002 0.000 0.249 39 L C 0.707 177.556 176.870 -0.036 0.000 1.172 39 L CA 0.268 55.080 54.840 -0.046 0.000 0.980 39 L CB 0.079 42.095 42.059 -0.071 0.000 1.299 39 L HN 0.675 nan 8.230 nan 0.000 0.535 40 S N -1.257 114.433 115.700 -0.016 0.000 2.537 40 S HA 0.322 4.791 4.470 -0.002 0.000 0.270 40 S C 0.339 174.944 174.600 0.009 0.000 1.142 40 S CA -0.659 57.535 58.200 -0.009 0.000 0.870 40 S CB 1.407 64.594 63.200 -0.022 0.000 1.112 40 S HN 0.062 nan 8.310 nan 0.000 0.466 41 N N 2.096 120.809 118.700 0.023 0.000 2.381 41 N HA -0.046 4.693 4.740 -0.002 0.000 0.182 41 N C 1.688 177.207 175.510 0.014 0.000 1.025 41 N CA 1.218 54.285 53.050 0.029 0.000 0.888 41 N CB -0.137 38.377 38.487 0.044 0.000 0.965 41 N HN 0.800 nan 8.380 nan 0.000 0.438 42 K N 0.852 121.255 120.400 0.005 0.000 2.459 42 K HA -0.027 4.292 4.320 -0.002 0.000 0.193 42 K C 0.532 177.132 176.600 -0.001 0.000 1.030 42 K CA 0.182 56.469 56.287 0.001 0.000 1.026 42 K CB -0.289 32.208 32.500 -0.005 0.000 0.809 42 K HN 0.110 nan 8.250 nan 0.000 0.504 43 D N 1.460 121.859 120.400 -0.001 0.000 2.520 43 D HA -0.023 4.616 4.640 -0.002 0.000 0.243 43 D C -1.342 174.958 176.300 0.000 0.000 1.160 43 D CA -1.518 52.480 54.000 -0.002 0.000 0.877 43 D CB 1.541 42.339 40.800 -0.004 0.000 1.150 43 D HN 0.163 nan 8.370 nan 0.000 0.494 44 P HA -0.086 nan 4.420 nan 0.000 0.230 44 P C 0.901 178.203 177.300 0.003 0.000 1.158 44 P CA 0.611 63.713 63.100 0.003 0.000 0.769 44 P CB 0.340 32.042 31.700 0.004 0.000 0.807 45 R N -0.742 119.760 120.500 0.003 0.000 2.240 45 R HA 0.160 4.499 4.340 -0.002 0.000 0.203 45 R C 1.153 177.452 176.300 -0.002 0.000 1.011 45 R CA -0.039 56.062 56.100 0.003 0.000 1.007 45 R CB -0.384 29.919 30.300 0.004 0.000 0.911 45 R HN 0.247 nan 8.270 nan 0.000 0.468 46 L N 2.322 123.543 121.223 -0.003 0.000 2.483 46 L HA -0.010 4.329 4.340 -0.002 0.000 0.276 46 L C 0.344 177.212 176.870 -0.004 0.000 1.213 46 L CA -0.167 54.670 54.840 -0.004 0.000 0.843 46 L CB 0.072 42.130 42.059 -0.001 0.000 1.107 46 L HN 0.128 nan 8.230 nan 0.000 0.487 47 N N 1.666 120.362 118.700 -0.007 0.000 2.399 47 N HA 0.064 4.803 4.740 -0.002 0.000 0.250 47 N C -0.236 175.271 175.510 -0.004 0.000 1.272 47 N CA -0.464 52.582 53.050 -0.006 0.000 0.928 47 N CB 0.444 38.925 38.487 -0.010 0.000 1.158 47 N HN 0.418 nan 8.380 nan 0.000 0.463 48 E N 0.076 120.274 120.200 -0.003 0.000 2.414 48 E HA 0.197 4.546 4.350 -0.002 0.000 0.263 48 E C 1.067 177.666 176.600 -0.001 0.000 1.000 48 E CA 0.235 56.634 56.400 -0.001 0.000 0.914 48 E CB 0.143 29.842 29.700 -0.002 0.000 0.948 48 E HN 0.798 nan 8.360 nan 0.000 0.444 49 G N 1.631 110.431 108.800 0.001 0.000 2.176 49 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.253 49 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.253 49 G C 0.217 175.118 174.900 0.002 0.000 0.979 49 G CA 0.133 45.233 45.100 0.001 0.000 0.641 49 G HN 0.392 nan 8.290 nan 0.000 0.530 50 V N 1.417 121.332 119.914 0.002 0.000 2.408 50 V HA 0.478 4.597 4.120 -0.002 0.000 0.267 50 V C 0.521 176.621 176.094 0.010 0.000 1.047 50 V CA -0.314 61.987 62.300 0.002 0.000 0.937 50 V CB 1.597 33.419 31.823 -0.001 0.000 0.999 50 V HN 0.265 nan 8.190 nan 0.000 0.472 51 V N 7.054 126.976 119.914 0.012 0.000 2.313 51 V HA 0.193 4.312 4.120 -0.002 0.000 0.278 51 V C 0.947 177.057 176.094 0.026 0.000 1.017 51 V CA -0.355 61.960 62.300 0.024 0.000 0.823 51 V CB 1.196 33.033 31.823 0.023 0.000 1.010 51 V HN 0.733 nan 8.190 nan 0.000 0.443 52 L N 4.116 125.364 121.223 0.041 0.000 2.034 52 L HA -0.217 4.122 4.340 -0.002 0.000 0.217 52 L C 1.940 178.818 176.870 0.013 0.000 1.077 52 L CA 2.262 57.128 54.840 0.043 0.000 0.769 52 L CB -0.476 41.639 42.059 0.093 0.000 0.890 52 L HN 0.721 nan 8.230 nan 0.000 0.435 53 D N -0.846 119.565 120.400 0.018 0.000 2.106 53 D HA -0.221 4.418 4.640 -0.002 0.000 0.191 53 D C 2.085 178.384 176.300 -0.001 0.000 0.997 53 D CA 1.793 55.716 54.000 -0.128 0.000 0.834 53 D CB -0.203 40.569 40.800 -0.047 0.000 0.956 53 D HN 0.485 nan 8.370 nan 0.000 0.448 54 E N 0.085 120.295 120.200 0.017 0.000 2.051 54 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 54 E C 2.298 178.920 176.600 0.037 0.000 0.991 54 E CA 0.747 57.170 56.400 0.039 0.000 0.799 54 E CB -0.013 29.697 29.700 0.016 0.000 0.748 54 E HN 0.077 nan 8.360 nan 0.000 0.449 55 V N 1.654 121.569 119.914 0.000 0.000 2.287 55 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 55 V C 2.285 178.338 176.094 -0.069 0.000 1.053 55 V CA 1.634 63.918 62.300 -0.028 0.000 1.027 55 V CB -0.476 31.327 31.823 -0.032 0.000 0.646 55 V HN 0.289 nan 8.190 nan 0.000 0.447 56 I N -0.882 119.622 120.570 -0.109 0.000 2.194 56 I HA -0.266 3.903 4.170 -0.002 0.000 0.246 56 I C 1.957 177.831 176.117 -0.405 0.000 1.093 56 I CA 1.961 63.095 61.300 -0.277 0.000 1.355 56 I CB -0.302 37.463 38.000 -0.392 0.000 1.046 56 I HN 0.268 nan 8.210 nan 0.000 0.413 57 F N 0.227 120.110 119.950 -0.112 0.000 2.727 57 F HA 0.024 4.549 4.527 -0.003 0.000 0.302 57 F C 2.479 178.251 175.800 -0.047 0.000 1.097 57 F CA 0.298 58.275 58.000 -0.037 0.000 1.330 57 F CB -0.345 38.649 39.000 -0.011 0.000 1.084 57 F HN 0.030 nan 8.300 nan 0.000 0.578 58 S N 0.663 116.383 115.700 0.033 0.000 2.469 58 S HA -0.227 4.242 4.470 -0.002 0.000 0.238 58 S C 1.896 176.459 174.600 -0.061 0.000 0.998 58 S CA 0.962 59.163 58.200 0.002 0.000 0.957 58 S CB -0.614 62.575 63.200 -0.018 0.000 0.764 58 S HN 0.615 nan 8.310 nan 0.000 0.514 59 K N 0.765 121.056 120.400 -0.181 0.000 2.362 59 K HA -0.068 4.251 4.320 -0.002 0.000 0.200 59 K C -0.173 176.261 176.600 -0.277 0.000 1.046 59 K CA 0.884 57.016 56.287 -0.259 0.000 0.952 59 K CB -0.611 31.667 32.500 -0.371 0.000 0.753 59 K HN 0.541 nan 8.250 nan 0.000 0.466 60 H N 1.657 120.729 119.070 0.003 0.000 2.969 60 H HA 0.199 4.754 4.556 -0.002 0.000 0.269 60 H C -0.441 174.892 175.328 0.007 0.000 1.223 60 H CA -0.316 55.738 56.048 0.010 0.000 1.400 60 H CB 0.888 30.676 29.762 0.042 0.000 1.500 60 H HN 0.132 nan 8.280 nan 0.000 0.486 61 K N 2.511 122.959 120.400 0.080 0.000 2.537 61 K HA 0.322 4.641 4.320 -0.002 0.000 0.206 61 K C 0.031 176.652 176.600 0.035 0.000 1.041 61 K CA -0.175 56.138 56.287 0.044 0.000 1.090 61 K CB 1.328 33.837 32.500 0.014 0.000 0.833 61 K HN 0.798 nan 8.250 nan 0.000 0.493 62 G N 1.555 110.385 108.800 0.049 0.000 2.362 62 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.656 62 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.656 62 G C -2.216 172.696 174.900 0.019 0.000 1.376 62 G CA -1.048 44.067 45.100 0.025 0.000 0.971 62 G HN 0.125 nan 8.290 nan 0.000 0.636 63 D N 0.202 120.603 120.400 0.002 0.000 2.454 63 D HA 0.556 5.195 4.640 -0.002 0.000 0.247 63 D C 0.620 176.903 176.300 -0.028 0.000 1.129 63 D CA -0.154 53.839 54.000 -0.011 0.000 0.877 63 D CB 0.848 41.642 40.800 -0.010 0.000 1.082 63 D HN 0.414 nan 8.370 nan 0.000 0.537 64 T N 4.890 119.419 114.554 -0.042 0.000 2.831 64 T HA 0.065 4.414 4.350 -0.002 0.000 0.291 64 T C 0.180 174.840 174.700 -0.067 0.000 0.981 64 T CA -0.022 62.046 62.100 -0.054 0.000 1.174 64 T CB 0.303 69.129 68.868 -0.070 0.000 0.929 64 T HN 0.107 nan 8.240 nan 0.000 0.532 65 K N 4.814 125.184 120.400 -0.050 0.000 2.253 65 K HA 0.350 4.669 4.320 -0.002 0.000 0.277 65 K C 0.209 176.780 176.600 -0.049 0.000 1.053 65 K CA -0.204 56.053 56.287 -0.050 0.000 0.892 65 K CB 1.075 33.556 32.500 -0.031 0.000 1.102 65 K HN 0.615 nan 8.250 nan 0.000 0.469 66 M N 1.302 120.861 119.600 -0.068 0.000 2.242 66 M HA 0.073 4.552 4.480 -0.002 0.000 0.344 66 M C 0.949 177.242 176.300 -0.012 0.000 1.140 66 M CA -0.142 55.129 55.300 -0.048 0.000 1.160 66 M CB 0.780 33.325 32.600 -0.093 0.000 1.491 66 M HN 0.584 nan 8.290 nan 0.000 0.459 67 S N 1.817 117.525 115.700 0.013 0.000 2.589 67 S HA 0.285 4.754 4.470 -0.002 0.000 0.265 67 S C 1.133 175.752 174.600 0.031 0.000 1.342 67 S CA -0.279 57.933 58.200 0.021 0.000 1.005 67 S CB 0.906 64.122 63.200 0.027 0.000 0.909 67 S HN 0.767 nan 8.310 nan 0.000 0.555 68 A N 1.389 124.225 122.820 0.028 0.000 1.940 68 A HA 0.040 4.359 4.320 -0.002 0.000 0.219 68 A C 2.417 180.030 177.584 0.050 0.000 1.176 68 A CA 2.027 54.085 52.037 0.035 0.000 0.631 68 A CB -1.981 17.035 19.000 0.027 0.000 0.814 68 A HN 1.212 nan 8.150 nan 0.000 0.446 69 E N 0.050 120.277 120.200 0.046 0.000 2.072 69 E HA -0.219 4.129 4.350 -0.002 0.000 0.191 69 E C 1.662 178.312 176.600 0.084 0.000 0.985 69 E CA 1.480 57.910 56.400 0.049 0.000 0.801 69 E CB -0.762 28.956 29.700 0.029 0.000 0.750 69 E HN 0.644 nan 8.360 nan 0.000 0.452 70 D N -0.070 120.395 120.400 0.109 0.000 2.183 70 D HA -0.042 4.597 4.640 -0.002 0.000 0.203 70 D C 1.939 178.403 176.300 0.274 0.000 0.969 70 D CA 1.208 55.337 54.000 0.216 0.000 0.842 70 D CB -0.090 40.847 40.800 0.230 0.000 0.957 70 D HN 0.414 nan 8.370 nan 0.000 0.484 71 K N 0.577 121.070 120.400 0.155 0.000 2.097 71 K HA 0.024 4.343 4.320 -0.002 0.000 0.205 71 K C 2.061 178.780 176.600 0.199 0.000 1.050 71 K CA 0.930 57.307 56.287 0.150 0.000 0.938 71 K CB 0.046 32.586 32.500 0.066 0.000 0.718 71 K HN -0.007 nan 8.250 nan 0.000 0.442 72 A N 1.181 124.090 122.820 0.147 0.000 1.898 72 A HA -0.144 4.174 4.320 -0.002 0.000 0.216 72 A C 2.073 179.744 177.584 0.144 0.000 1.181 72 A CA 1.163 53.273 52.037 0.122 0.000 0.620 72 A CB -0.506 18.542 19.000 0.080 0.000 0.819 72 A HN 0.257 nan 8.150 nan 0.000 0.442 73 L N -1.626 119.698 121.223 0.168 0.000 2.046 73 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 73 L C 2.171 179.200 176.870 0.265 0.000 1.077 73 L CA 2.203 57.139 54.840 0.160 0.000 0.747 73 L CB -0.785 41.332 42.059 0.097 0.000 0.896 73 L HN 0.386 nan 8.230 nan 0.000 0.432 74 F N 0.409 120.516 119.950 0.261 0.000 2.171 74 F HA -0.210 4.316 4.527 -0.002 0.000 0.300 74 F C 2.760 178.628 175.800 0.115 0.000 1.090 74 F CA 1.958 60.085 58.000 0.211 0.000 1.293 74 F CB -0.246 38.774 39.000 0.033 0.000 1.013 74 F HN 0.091 nan 8.300 nan 0.000 0.486 75 R N -0.030 120.600 120.500 0.216 0.000 2.092 75 R HA -0.152 4.187 4.340 -0.002 0.000 0.231 75 R C 2.420 178.743 176.300 0.038 0.000 1.119 75 R CA 1.357 57.527 56.100 0.117 0.000 0.970 75 R CB -0.220 30.164 30.300 0.141 0.000 0.864 75 R HN 0.182 nan 8.270 nan 0.000 0.440 76 R N -0.591 119.940 120.500 0.050 0.000 2.096 76 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 76 R C 2.338 178.640 176.300 0.002 0.000 1.127 76 R CA 1.891 58.011 56.100 0.033 0.000 0.968 76 R CB -0.255 30.069 30.300 0.039 0.000 0.861 76 R HN 0.304 nan 8.270 nan 0.000 0.440 77 C N -0.726 118.551 119.300 -0.038 0.000 2.446 77 C HA 0.044 4.503 4.460 -0.002 0.000 0.277 77 C C 2.782 177.705 174.990 -0.112 0.000 1.275 77 C CA 0.594 59.570 59.018 -0.070 0.000 1.727 77 C CB -0.847 26.836 27.740 -0.095 0.000 2.010 77 C HN 0.624 nan 8.230 nan 0.000 0.486 78 A N 0.679 123.357 122.820 -0.236 0.000 1.902 78 A HA 0.059 4.378 4.320 -0.002 0.000 0.217 78 A C 2.351 179.927 177.584 -0.014 0.000 1.181 78 A CA 2.067 54.000 52.037 -0.172 0.000 0.623 78 A CB -0.872 18.001 19.000 -0.211 0.000 0.818 78 A HN 0.566 nan 8.150 nan 0.000 0.443 79 A N -0.239 122.588 122.820 0.011 0.000 1.969 79 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 79 A C 1.729 179.334 177.584 0.036 0.000 1.169 79 A CA 1.797 53.871 52.037 0.061 0.000 0.635 79 A CB -0.465 18.587 19.000 0.086 0.000 0.810 79 A HN 0.445 nan 8.150 nan 0.000 0.445 80 D N -1.740 118.678 120.400 0.029 0.000 2.123 80 D HA -0.114 4.524 4.640 -0.002 0.000 0.200 80 D C 1.652 177.957 176.300 0.008 0.000 0.976 80 D CA 1.327 55.341 54.000 0.024 0.000 0.831 80 D CB -0.402 40.421 40.800 0.037 0.000 0.974 80 D HN 0.574 nan 8.370 nan 0.000 0.469 81 Y N 1.620 121.866 120.300 -0.089 0.000 2.200 81 Y HA -0.073 4.476 4.550 -0.001 0.000 0.290 81 Y C 2.205 177.989 175.900 -0.193 0.000 1.137 81 Y CA 1.426 59.457 58.100 -0.114 0.000 1.163 81 Y CB -0.458 37.937 38.460 -0.109 0.000 0.988 81 Y HN -0.063 nan 8.280 nan 0.000 0.518 82 A N -0.909 121.731 122.820 -0.299 0.000 1.940 82 A HA -0.225 4.093 4.320 -0.002 0.000 0.219 82 A C 2.523 179.741 177.584 -0.610 0.000 1.176 82 A CA 1.999 53.700 52.037 -0.560 0.000 0.631 82 A CB -1.416 17.401 19.000 -0.306 0.000 0.814 82 A HN 0.514 nan 8.150 nan 0.000 0.446 83 S N -0.576 114.947 115.700 -0.295 0.000 2.356 83 S HA -0.236 4.233 4.470 -0.002 0.000 0.223 83 S C 2.256 176.718 174.600 -0.229 0.000 1.032 83 S CA 1.902 59.996 58.200 -0.177 0.000 1.005 83 S CB -0.343 62.836 63.200 -0.036 0.000 0.867 83 S HN 0.617 nan 8.310 nan 0.000 0.449 84 R N 0.817 121.155 120.500 -0.270 0.000 2.073 84 R HA 0.018 4.357 4.340 -0.002 0.000 0.234 84 R C 2.148 178.244 176.300 -0.340 0.000 1.134 84 R CA 1.780 57.726 56.100 -0.255 0.000 0.952 84 R CB -1.324 28.834 30.300 -0.237 0.000 0.850 84 R HN 0.448 nan 8.270 nan 0.000 0.433 85 L N 0.320 121.190 121.223 -0.587 0.000 1.989 85 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 85 L C 1.838 178.486 176.870 -0.370 0.000 1.071 85 L CA 2.272 56.766 54.840 -0.578 0.000 0.749 85 L CB -0.772 40.763 42.059 -0.874 0.000 0.890 85 L HN 0.453 nan 8.230 nan 0.000 0.431 86 H N -2.504 116.381 119.070 -0.308 0.000 2.529 86 H HA -0.009 4.546 4.556 -0.002 0.000 0.277 86 H C 2.338 177.582 175.328 -0.141 0.000 0.999 86 H CA 0.693 56.596 56.048 -0.242 0.000 1.256 86 H CB 0.205 29.679 29.762 -0.479 0.000 1.402 86 H HN 0.377 nan 8.280 nan 0.000 0.566 87 S N 0.006 115.674 115.700 -0.054 0.000 2.371 87 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 87 S C 2.183 176.766 174.600 -0.027 0.000 1.029 87 S CA 0.898 59.082 58.200 -0.027 0.000 0.978 87 S CB -0.227 62.946 63.200 -0.046 0.000 0.833 87 S HN 0.193 nan 8.310 nan 0.000 0.466 88 V N 1.964 121.844 119.914 -0.056 0.000 2.323 88 V HA -0.014 4.105 4.120 -0.002 0.000 0.244 88 V C 2.292 178.374 176.094 -0.021 0.000 1.041 88 V CA 1.550 63.824 62.300 -0.044 0.000 1.025 88 V CB -0.566 31.217 31.823 -0.066 0.000 0.656 88 V HN 0.465 nan 8.190 nan 0.000 0.451 89 L N -0.525 120.692 121.223 -0.009 0.000 2.270 89 L HA 0.381 4.720 4.340 -0.002 0.000 0.210 89 L C 1.264 178.153 176.870 0.033 0.000 1.104 89 L CA 0.866 55.717 54.840 0.018 0.000 0.804 89 L CB -0.747 41.344 42.059 0.054 0.000 0.937 89 L HN 0.565 nan 8.230 nan 0.000 0.450 90 G N 0.336 109.161 108.800 0.042 0.000 2.610 90 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.304 90 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.304 90 G C 0.197 175.105 174.900 0.014 0.000 1.309 90 G CA -0.177 44.938 45.100 0.026 0.000 0.906 90 G HN 0.144 nan 8.290 nan 0.000 0.521 91 T N -2.888 111.652 114.554 -0.024 0.000 3.296 91 T HA 0.656 5.005 4.350 -0.002 0.000 0.285 91 T C 0.801 175.424 174.700 -0.128 0.000 1.014 91 T CA 1.228 63.274 62.100 -0.091 0.000 0.920 91 T CB 0.834 69.675 68.868 -0.045 0.000 1.143 91 T HN 2.119 nan 8.240 nan 0.000 0.522 92 A N 1.900 124.665 122.820 -0.092 0.000 3.037 92 A HA 0.410 4.729 4.320 -0.002 0.000 0.272 92 A C 0.808 178.311 177.584 -0.136 0.000 1.723 92 A CA -0.666 51.317 52.037 -0.090 0.000 1.413 92 A CB -0.569 18.404 19.000 -0.045 0.000 1.112 92 A HN 0.438 nan 8.150 nan 0.000 0.606 93 N N 0.957 119.495 118.700 -0.270 0.000 2.275 93 N HA 0.199 4.938 4.740 -0.002 0.000 0.236 93 N C 0.516 175.850 175.510 -0.293 0.000 1.154 93 N CA 0.296 53.086 53.050 -0.434 0.000 0.866 93 N CB 0.868 38.606 38.487 -1.249 0.000 1.093 93 N HN 0.643 nan 8.380 nan 0.000 0.515 94 A N 1.764 124.503 122.820 -0.135 0.000 2.429 94 A HA 0.336 4.655 4.320 -0.002 0.000 0.242 94 A C -2.039 175.547 177.584 0.003 0.000 1.088 94 A CA -0.579 51.437 52.037 -0.036 0.000 0.784 94 A CB -0.373 18.617 19.000 -0.016 0.000 1.038 94 A HN -0.014 nan 8.150 nan 0.000 0.501 95 P HA 0.175 nan 4.420 nan 0.000 0.267 95 P C -0.625 176.670 177.300 -0.008 0.000 1.201 95 P CA -0.075 63.020 63.100 -0.009 0.000 0.775 95 P CB 0.264 31.935 31.700 -0.048 0.000 0.854 96 L N 1.813 123.025 121.223 -0.019 0.000 2.399 96 L HA 0.295 4.633 4.340 -0.002 0.000 0.266 96 L C 0.757 177.628 176.870 0.000 0.000 1.114 96 L CA 0.221 55.062 54.840 0.001 0.000 0.804 96 L CB 0.612 42.673 42.059 0.003 0.000 1.146 96 L HN 0.441 nan 8.230 nan 0.000 0.451 97 S N 2.401 118.120 115.700 0.031 0.000 2.608 97 S HA 0.239 4.708 4.470 -0.002 0.000 0.261 97 S C 1.461 176.089 174.600 0.046 0.000 1.314 97 S CA -0.442 57.784 58.200 0.043 0.000 0.992 97 S CB 0.311 63.555 63.200 0.074 0.000 0.935 97 S HN 0.498 nan 8.310 nan 0.000 0.564 98 I N 0.119 120.717 120.570 0.047 0.000 2.208 98 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 98 I C 2.286 178.429 176.117 0.044 0.000 1.097 98 I CA 1.767 63.084 61.300 0.029 0.000 1.363 98 I CB -0.471 37.540 38.000 0.020 0.000 1.051 98 I HN 0.798 nan 8.210 nan 0.000 0.413 99 Y N 1.921 122.205 120.300 -0.027 0.000 2.145 99 Y HA -0.283 4.266 4.550 -0.002 0.000 0.286 99 Y C 2.461 178.358 175.900 -0.006 0.000 1.145 99 Y CA 1.887 59.975 58.100 -0.021 0.000 1.148 99 Y CB -0.166 38.285 38.460 -0.015 0.000 0.981 99 Y HN 0.172 nan 8.280 nan 0.000 0.507 100 E N -0.193 120.084 120.200 0.129 0.000 2.106 100 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 100 E C 2.342 178.931 176.600 -0.019 0.000 0.984 100 E CA 0.884 57.315 56.400 0.052 0.000 0.806 100 E CB -0.333 29.422 29.700 0.092 0.000 0.750 100 E HN 0.566 nan 8.360 nan 0.000 0.458 101 A N 0.982 123.794 122.820 -0.013 0.000 1.972 101 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 101 A C 2.117 179.685 177.584 -0.027 0.000 1.169 101 A CA 1.057 53.083 52.037 -0.018 0.000 0.635 101 A CB -0.409 18.578 19.000 -0.022 0.000 0.810 101 A HN 0.130 nan 8.150 nan 0.000 0.446 102 I N -0.975 119.549 120.570 -0.076 0.000 2.296 102 I HA -0.121 4.048 4.170 -0.002 0.000 0.242 102 I C 2.050 178.125 176.117 -0.070 0.000 1.087 102 I CA 0.921 62.178 61.300 -0.071 0.000 1.393 102 I CB -0.134 37.764 38.000 -0.171 0.000 1.093 102 I HN 0.104 nan 8.210 nan 0.000 0.421 103 K N 1.234 121.499 120.400 -0.226 0.000 2.296 103 K HA 0.199 4.518 4.320 -0.002 0.000 0.200 103 K C 0.930 177.474 176.600 -0.093 0.000 1.048 103 K CA 0.829 56.983 56.287 -0.221 0.000 0.966 103 K CB -0.287 31.907 32.500 -0.509 0.000 0.754 103 K HN 0.443 nan 8.250 nan 0.000 0.466 104 G N 0.794 109.559 108.800 -0.059 0.000 2.757 104 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.638 104 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.638 104 G C -0.400 174.509 174.900 0.015 0.000 1.344 104 G CA -0.424 44.675 45.100 -0.002 0.000 0.855 104 G HN 0.329 nan 8.290 nan 0.000 0.537 105 V N -4.148 115.787 119.914 0.035 0.000 3.165 105 V HA 0.813 4.932 4.120 -0.002 0.000 0.309 105 V C -0.401 175.720 176.094 0.046 0.000 1.267 105 V CA -0.742 61.584 62.300 0.043 0.000 1.067 105 V CB 1.781 33.628 31.823 0.041 0.000 1.082 105 V HN 0.865 nan 8.190 nan 0.000 0.451 106 D N 1.344 121.770 120.400 0.043 0.000 2.412 106 D HA 0.438 5.077 4.640 -0.002 0.000 0.257 106 D C 1.171 177.504 176.300 0.055 0.000 1.217 106 D CA 2.066 56.092 54.000 0.045 0.000 0.897 106 D CB 0.766 41.587 40.800 0.036 0.000 1.132 106 D HN 1.548 nan 8.370 nan 0.000 0.493 107 G N 1.927 110.775 108.800 0.080 0.000 2.195 107 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.224 107 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.224 107 G C -0.068 174.969 174.900 0.229 0.000 0.990 107 G CA -0.123 45.058 45.100 0.136 0.000 0.639 107 G HN 0.484 nan 8.290 nan 0.000 0.514 108 L N 2.071 123.381 121.223 0.145 0.000 2.441 108 L HA 0.632 4.971 4.340 -0.002 0.000 0.270 108 L C -0.695 176.233 176.870 0.097 0.000 0.973 108 L CA -1.012 53.919 54.840 0.152 0.000 0.842 108 L CB 1.371 43.483 42.059 0.088 0.000 1.239 108 L HN 0.064 nan 8.230 nan 0.000 0.406 109 D N 3.085 123.540 120.400 0.092 0.000 2.378 109 D HA 0.336 4.975 4.640 -0.002 0.000 0.238 109 D C 0.227 176.552 176.300 0.043 0.000 1.180 109 D CA 0.337 54.368 54.000 0.053 0.000 0.895 109 D CB 1.262 42.086 40.800 0.039 0.000 1.192 109 D HN 0.735 nan 8.370 nan 0.000 0.438 110 A N 1.535 124.369 122.820 0.024 0.000 2.346 110 A HA 0.250 4.569 4.320 -0.002 0.000 0.252 110 A C 0.605 178.208 177.584 0.033 0.000 1.089 110 A CA -0.287 51.763 52.037 0.021 0.000 0.797 110 A CB 0.180 19.184 19.000 0.007 0.000 1.047 110 A HN 0.574 nan 8.150 nan 0.000 0.494 111 M N 0.987 120.630 119.600 0.072 0.000 2.226 111 M HA 0.117 4.596 4.480 -0.002 0.000 0.324 111 M C 0.163 176.437 176.300 -0.044 0.000 1.112 111 M CA 0.164 55.516 55.300 0.086 0.000 1.176 111 M CB 0.281 33.026 32.600 0.240 0.000 1.430 111 M HN 0.577 nan 8.290 nan 0.000 0.462 112 E N 3.601 123.733 120.200 -0.113 0.000 2.257 112 E HA 0.089 4.438 4.350 -0.002 0.000 0.278 112 E C -1.653 174.577 176.600 -0.616 0.000 1.049 112 E CA -1.412 54.836 56.400 -0.253 0.000 0.876 112 E CB 0.532 30.139 29.700 -0.154 0.000 1.035 112 E HN 0.386 nan 8.360 nan 0.000 0.419 113 P HA -0.075 nan 4.420 nan 0.000 0.225 113 P C 0.431 177.327 177.300 -0.674 0.000 1.156 113 P CA 0.945 63.177 63.100 -1.448 0.000 0.787 113 P CB 0.562 31.744 31.700 -0.864 0.000 0.802 114 D N -0.363 119.823 120.400 -0.358 0.000 2.571 114 D HA 0.057 4.696 4.640 -0.002 0.000 0.239 114 D C 0.156 176.385 176.300 -0.118 0.000 1.267 114 D CA -0.072 53.823 54.000 -0.176 0.000 0.823 114 D CB 0.079 40.811 40.800 -0.114 0.000 1.056 114 D HN 0.049 nan 8.370 nan 0.000 0.494 115 T N -2.399 112.072 114.554 -0.138 0.000 2.824 115 T HA 0.668 5.017 4.350 -0.002 0.000 0.277 115 T C 0.799 175.444 174.700 -0.092 0.000 0.975 115 T CA -0.707 61.324 62.100 -0.115 0.000 0.966 115 T CB 1.327 70.122 68.868 -0.121 0.000 1.054 115 T HN 0.126 nan 8.240 nan 0.000 0.533 116 A N 2.481 125.212 122.820 -0.150 0.000 2.565 116 A HA 0.314 4.633 4.320 -0.002 0.000 0.237 116 A C -0.708 176.873 177.584 -0.004 0.000 1.053 116 A CA -0.911 51.062 52.037 -0.108 0.000 0.755 116 A CB -0.382 18.453 19.000 -0.275 0.000 0.980 116 A HN 0.797 nan 8.150 nan 0.000 0.506 117 P HA 0.172 nan 4.420 nan 0.000 0.235 117 P C 0.861 178.339 177.300 0.298 0.000 1.177 117 P CA 1.180 64.391 63.100 0.186 0.000 0.785 117 P CB 0.037 31.858 31.700 0.202 0.000 0.885 118 G N 0.416 109.338 108.800 0.204 0.000 2.698 118 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.225 118 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.225 118 G C -1.007 173.976 174.900 0.138 0.000 1.345 118 G CA -0.623 44.580 45.100 0.172 0.000 0.871 118 G HN 0.234 nan 8.290 nan 0.000 0.540 119 L N 1.220 122.449 121.223 0.010 0.000 2.360 119 L HA 0.520 4.858 4.340 -0.002 0.000 0.271 119 L C -0.979 175.601 176.870 -0.484 0.000 1.057 119 L CA -1.720 53.028 54.840 -0.154 0.000 0.803 119 L CB 2.027 44.038 42.059 -0.081 0.000 1.207 119 L HN 0.535 nan 8.230 nan 0.000 0.445 120 P HA -0.004 nan 4.420 nan 0.000 0.257 120 P C 0.778 177.929 177.300 -0.249 0.000 1.325 120 P CA 0.177 63.028 63.100 -0.415 0.000 0.850 120 P CB 0.070 31.540 31.700 -0.383 0.000 1.324 121 W N 1.438 122.770 121.300 0.053 0.000 2.338 121 W HA -0.120 4.539 4.660 -0.002 0.000 0.304 121 W C 2.492 179.036 176.519 0.042 0.000 1.212 121 W CA 0.571 57.945 57.345 0.048 0.000 1.264 121 W CB -1.270 28.223 29.460 0.055 0.000 1.142 121 W HN -0.017 nan 8.180 nan 0.000 0.512 122 A N 0.408 123.366 122.820 0.230 0.000 2.019 122 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 122 A C 1.908 179.548 177.584 0.094 0.000 1.164 122 A CA 1.169 53.297 52.037 0.152 0.000 0.644 122 A CB -0.802 18.274 19.000 0.127 0.000 0.805 122 A HN 0.375 nan 8.150 nan 0.000 0.449 123 L N -1.244 120.013 121.223 0.056 0.000 2.418 123 L HA -0.051 4.288 4.340 -0.002 0.000 0.218 123 L C 2.066 178.961 176.870 0.041 0.000 1.125 123 L CA 0.584 55.432 54.840 0.015 0.000 0.835 123 L CB -0.166 41.878 42.059 -0.026 0.000 0.953 123 L HN 0.455 nan 8.230 nan 0.000 0.454 124 Q N -0.228 119.628 119.800 0.094 0.000 2.319 124 Q HA 0.177 4.516 4.340 -0.002 0.000 0.202 124 Q C 1.184 177.253 176.000 0.114 0.000 0.896 124 Q CA 0.430 56.302 55.803 0.114 0.000 0.942 124 Q CB 0.780 29.629 28.738 0.184 0.000 1.083 124 Q HN 0.465 nan 8.270 nan 0.000 0.510 125 G N 2.007 110.872 108.800 0.108 0.000 2.198 125 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 125 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 125 G C -0.269 174.691 174.900 0.100 0.000 1.025 125 G CA 0.215 45.371 45.100 0.093 0.000 0.769 125 G HN 0.200 nan 8.290 nan 0.000 0.507 126 K N 0.238 120.722 120.400 0.139 0.000 2.185 126 K HA 0.739 5.058 4.320 -0.002 0.000 0.269 126 K C 0.642 177.303 176.600 0.100 0.000 0.987 126 K CA -0.079 56.274 56.287 0.109 0.000 0.865 126 K CB 1.143 33.716 32.500 0.123 0.000 1.090 126 K HN 0.502 nan 8.250 nan 0.000 0.450 127 R N 1.647 122.180 120.500 0.054 0.000 2.607 127 R HA 0.276 4.615 4.340 -0.002 0.000 0.261 127 R C 0.964 177.282 176.300 0.031 0.000 1.051 127 R CA -0.140 55.992 56.100 0.053 0.000 1.110 127 R CB -0.131 30.195 30.300 0.044 0.000 1.158 127 R HN 0.779 nan 8.270 nan 0.000 0.543 128 R N 0.217 120.754 120.500 0.062 0.000 2.103 128 R HA -0.137 4.202 4.340 -0.002 0.000 0.242 128 R C 2.486 178.911 176.300 0.208 0.000 1.142 128 R CA 2.079 58.258 56.100 0.132 0.000 0.960 128 R CB -0.535 29.885 30.300 0.200 0.000 0.858 128 R HN 0.881 nan 8.270 nan 0.000 0.439 129 G N 0.178 109.102 108.800 0.206 0.000 2.501 129 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.220 129 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.220 129 G C 1.319 176.250 174.900 0.052 0.000 1.114 129 G CA 0.735 45.955 45.100 0.199 0.000 0.757 129 G HN 0.428 nan 8.290 nan 0.000 0.559 130 A N -0.385 122.433 122.820 -0.004 0.000 2.169 130 A HA 0.450 4.769 4.320 -0.002 0.000 0.212 130 A C 2.125 179.628 177.584 -0.136 0.000 1.153 130 A CA 0.493 52.497 52.037 -0.055 0.000 0.756 130 A CB -0.016 18.956 19.000 -0.046 0.000 0.813 130 A HN 0.358 nan 8.150 nan 0.000 0.471 131 L N -1.402 119.708 121.223 -0.190 0.000 2.500 131 L HA 0.420 4.759 4.340 -0.002 0.000 0.219 131 L C 0.055 176.765 176.870 -0.267 0.000 1.057 131 L CA 0.345 55.005 54.840 -0.301 0.000 0.854 131 L CB 0.285 42.050 42.059 -0.489 0.000 1.078 131 L HN 0.143 nan 8.230 nan 0.000 0.480 132 I N -0.572 119.829 120.570 -0.282 0.000 2.582 132 I HA 0.199 4.368 4.170 -0.002 0.000 0.292 132 I C -1.038 174.804 176.117 -0.457 0.000 1.066 132 I CA -0.608 60.412 61.300 -0.466 0.000 1.053 132 I CB 2.544 40.038 38.000 -0.843 0.000 1.241 132 I HN -0.151 nan 8.210 nan 0.000 0.421 133 D N 5.454 125.643 120.400 -0.352 0.000 2.468 133 D HA 0.181 4.820 4.640 -0.002 0.000 0.218 133 D C 0.593 176.757 176.300 -0.228 0.000 1.155 133 D CA -0.109 53.782 54.000 -0.183 0.000 0.924 133 D CB 0.468 41.212 40.800 -0.094 0.000 1.029 133 D HN 0.284 nan 8.370 nan 0.000 0.515 134 F N 1.988 121.912 119.950 -0.043 0.000 2.365 134 F HA -0.038 4.488 4.527 -0.002 0.000 0.300 134 F C 2.642 178.409 175.800 -0.054 0.000 1.090 134 F CA 1.319 59.285 58.000 -0.057 0.000 1.408 134 F CB -0.295 38.675 39.000 -0.051 0.000 1.060 134 F HN 0.495 nan 8.300 nan 0.000 0.534 135 E N 0.041 120.314 120.200 0.122 0.000 2.112 135 E HA -0.082 4.267 4.350 -0.002 0.000 0.190 135 E C 1.605 178.245 176.600 0.066 0.000 0.979 135 E CA 1.394 57.842 56.400 0.080 0.000 0.814 135 E CB -0.649 29.093 29.700 0.070 0.000 0.762 135 E HN 0.371 nan 8.360 nan 0.000 0.460 136 N N -0.724 118.009 118.700 0.056 0.000 2.236 136 N HA 0.178 4.917 4.740 -0.002 0.000 0.196 136 N C 1.002 176.604 175.510 0.154 0.000 1.114 136 N CA 0.734 53.850 53.050 0.110 0.000 0.859 136 N CB 1.331 39.860 38.487 0.071 0.000 0.982 136 N HN 0.518 nan 8.380 nan 0.000 0.493 137 G N 1.998 110.790 108.800 -0.013 0.000 2.295 137 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.287 137 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.287 137 G C 0.123 175.030 174.900 0.012 0.000 1.055 137 G CA 0.999 46.041 45.100 -0.097 0.000 0.922 137 G HN 0.470 nan 8.290 nan 0.000 0.503 138 T N -3.591 110.926 114.554 -0.061 0.000 2.901 138 T HA 0.852 5.201 4.350 -0.002 0.000 0.293 138 T C -0.032 174.585 174.700 -0.139 0.000 1.084 138 T CA -0.320 61.746 62.100 -0.057 0.000 1.008 138 T CB 2.791 71.646 68.868 -0.023 0.000 1.170 138 T HN 1.691 nan 8.240 nan 0.000 0.509 139 V N -0.989 118.856 119.914 -0.115 0.000 2.815 139 V HA 0.985 5.104 4.120 -0.002 0.000 0.314 139 V C 0.556 176.582 176.094 -0.114 0.000 1.064 139 V CA -0.528 61.683 62.300 -0.148 0.000 0.952 139 V CB 1.195 32.938 31.823 -0.133 0.000 1.020 139 V HN 1.316 nan 8.190 nan 0.000 0.439 140 G N 2.018 110.738 108.800 -0.135 0.000 2.588 140 G HA2 0.497 4.456 3.960 -0.002 0.000 0.278 140 G HA3 0.497 4.456 3.960 -0.002 0.000 0.278 140 G C -1.752 173.098 174.900 -0.083 0.000 1.307 140 G CA -0.916 44.121 45.100 -0.106 0.000 1.016 140 G HN 0.656 nan 8.290 nan 0.000 0.503 141 P HA -0.053 nan 4.420 nan 0.000 0.216 141 P C 1.428 178.720 177.300 -0.014 0.000 1.150 141 P CA 1.259 64.342 63.100 -0.028 0.000 0.837 141 P CB 0.241 31.933 31.700 -0.014 0.000 0.786 142 E N -0.750 119.428 120.200 -0.036 0.000 2.051 142 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 142 E C 2.011 178.634 176.600 0.039 0.000 0.991 142 E CA 1.089 57.500 56.400 0.018 0.000 0.799 142 E CB -1.165 28.467 29.700 -0.113 0.000 0.748 142 E HN 0.010 nan 8.360 nan 0.000 0.449 143 V N 1.001 120.875 119.914 -0.067 0.000 2.358 143 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 143 V C 2.318 178.400 176.094 -0.021 0.000 1.047 143 V CA 1.947 64.224 62.300 -0.040 0.000 1.035 143 V CB -0.436 31.319 31.823 -0.114 0.000 0.658 143 V HN 0.282 nan 8.190 nan 0.000 0.452 144 E N 0.192 120.374 120.200 -0.030 0.000 2.085 144 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 144 E C 2.255 178.850 176.600 -0.008 0.000 0.994 144 E CA 1.510 57.896 56.400 -0.023 0.000 0.801 144 E CB -0.221 29.466 29.700 -0.022 0.000 0.743 144 E HN 0.584 nan 8.360 nan 0.000 0.453 145 A N 1.032 123.866 122.820 0.023 0.000 1.902 145 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 145 A C 2.380 179.995 177.584 0.052 0.000 1.181 145 A CA 1.833 53.896 52.037 0.044 0.000 0.623 145 A CB -0.770 18.277 19.000 0.078 0.000 0.818 145 A HN 0.406 nan 8.150 nan 0.000 0.443 146 A N -0.204 122.665 122.820 0.082 0.000 1.933 146 A HA -0.039 4.279 4.320 -0.002 0.000 0.218 146 A C 2.138 179.650 177.584 -0.120 0.000 1.175 146 A CA 1.472 53.556 52.037 0.079 0.000 0.628 146 A CB -0.617 18.467 19.000 0.141 0.000 0.814 146 A HN 0.483 nan 8.150 nan 0.000 0.444 147 L N -0.793 120.343 121.223 -0.144 0.000 2.131 147 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 147 L C 2.593 179.330 176.870 -0.222 0.000 1.092 147 L CA 1.849 56.545 54.840 -0.240 0.000 0.759 147 L CB -0.444 41.546 42.059 -0.115 0.000 0.903 147 L HN 0.471 nan 8.230 nan 0.000 0.435 148 K N 0.768 121.102 120.400 -0.110 0.000 2.097 148 K HA -0.140 4.179 4.320 -0.002 0.000 0.205 148 K C 2.129 178.668 176.600 -0.101 0.000 1.050 148 K CA 1.041 57.277 56.287 -0.085 0.000 0.938 148 K CB 0.013 32.491 32.500 -0.036 0.000 0.718 148 K HN 0.240 nan 8.250 nan 0.000 0.442 149 L N 0.276 121.462 121.223 -0.061 0.000 2.141 149 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 149 L C 2.535 179.345 176.870 -0.100 0.000 1.094 149 L CA 1.033 55.866 54.840 -0.011 0.000 0.763 149 L CB -0.243 41.906 42.059 0.150 0.000 0.908 149 L HN 0.302 nan 8.230 nan 0.000 0.437 150 M N -0.731 118.719 119.600 -0.251 0.000 2.200 150 M HA -0.163 4.316 4.480 -0.002 0.000 0.265 150 M C 2.067 178.039 176.300 -0.546 0.000 1.066 150 M CA 1.551 56.576 55.300 -0.457 0.000 1.127 150 M CB -0.177 31.838 32.600 -0.976 0.000 1.379 150 M HN 0.188 nan 8.290 nan 0.000 0.420 151 E N 0.292 120.253 120.200 -0.397 0.000 2.153 151 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 151 E C 1.390 177.864 176.600 -0.210 0.000 0.988 151 E CA 0.952 57.235 56.400 -0.195 0.000 0.811 151 E CB -0.059 29.588 29.700 -0.088 0.000 0.746 151 E HN 0.480 nan 8.360 nan 0.000 0.466 152 K N 0.217 120.473 120.400 -0.240 0.000 2.404 152 K HA 0.155 4.474 4.320 -0.002 0.000 0.194 152 K C -0.109 176.281 176.600 -0.351 0.000 1.023 152 K CA -0.095 56.060 56.287 -0.220 0.000 1.094 152 K CB 0.365 32.787 32.500 -0.129 0.000 0.841 152 K HN -0.012 nan 8.250 nan 0.000 0.523 153 R N 0.470 120.580 120.500 -0.650 0.000 3.525 153 R HA -0.207 4.132 4.340 -0.002 0.000 0.276 153 R C -0.424 175.676 176.300 -0.333 0.000 1.116 153 R CA 0.861 56.298 56.100 -1.105 0.000 0.745 153 R CB -2.043 27.553 30.300 -1.174 0.000 1.185 153 R HN 0.425 nan 8.270 nan 0.000 0.454 154 E N -0.705 119.434 120.200 -0.102 0.000 2.562 154 E HA 0.031 4.380 4.350 -0.002 0.000 0.214 154 E C -0.337 176.382 176.600 0.198 0.000 0.979 154 E CA -0.299 56.139 56.400 0.064 0.000 1.002 154 E CB 0.340 30.047 29.700 0.013 0.000 1.048 154 E HN 0.291 nan 8.360 nan 0.000 0.488 155 Y N 2.778 123.191 120.300 0.188 0.000 2.511 155 Y HA 0.070 4.619 4.550 -0.002 0.000 0.332 155 Y C -0.182 175.914 175.900 0.327 0.000 1.177 155 Y CA -0.039 58.213 58.100 0.254 0.000 1.422 155 Y CB 0.408 39.043 38.460 0.292 0.000 1.271 155 Y HN -0.315 nan 8.280 nan 0.000 0.550 156 K N 7.206 127.365 120.400 -0.402 0.000 2.385 156 K HA 0.505 4.824 4.320 -0.002 0.000 0.248 156 K C -1.460 174.838 176.600 -0.504 0.000 0.955 156 K CA -0.639 55.453 56.287 -0.324 0.000 0.816 156 K CB 2.277 34.654 32.500 -0.205 0.000 1.250 156 K HN 0.698 nan 8.250 nan 0.000 0.434 157 F N -1.807 117.887 119.950 -0.426 0.000 2.773 157 F HA 0.773 5.299 4.527 -0.002 0.000 0.314 157 F C -1.739 173.931 175.800 -0.217 0.000 1.160 157 F CA -1.328 56.470 58.000 -0.336 0.000 0.920 157 F CB 1.136 39.994 39.000 -0.237 0.000 1.323 157 F HN 0.455 nan 8.300 nan 0.000 0.457 158 A N 0.571 123.367 122.820 -0.041 0.000 2.401 158 A HA 0.770 5.088 4.320 -0.002 0.000 0.310 158 A C -1.338 176.284 177.584 0.062 0.000 1.075 158 A CA -0.769 51.195 52.037 -0.121 0.000 0.746 158 A CB 1.139 20.071 19.000 -0.113 0.000 1.277 158 A HN 1.042 nan 8.150 nan 0.000 0.425 159 C N 0.861 120.146 119.300 -0.025 0.000 2.405 159 C HA 0.617 5.076 4.460 -0.002 0.000 0.365 159 C C 0.428 175.501 174.990 0.139 0.000 1.233 159 C CA -0.310 58.754 59.018 0.076 0.000 2.230 159 C CB 0.689 28.444 27.740 0.025 0.000 2.443 159 C HN 0.876 nan 8.230 nan 0.000 0.556 160 Q N 1.575 121.479 119.800 0.173 0.000 2.340 160 Q HA 0.274 4.613 4.340 -0.002 0.000 0.259 160 Q C -0.573 175.598 176.000 0.285 0.000 0.964 160 Q CA 0.008 55.934 55.803 0.206 0.000 0.900 160 Q CB 0.821 29.660 28.738 0.169 0.000 1.228 160 Q HN 0.810 nan 8.270 nan 0.000 0.449 161 T N 4.727 119.485 114.554 0.341 0.000 2.799 161 T HA 0.188 4.537 4.350 -0.002 0.000 0.296 161 T C -0.871 174.047 174.700 0.363 0.000 0.947 161 T CA 0.260 62.584 62.100 0.373 0.000 1.141 161 T CB -0.062 69.112 68.868 0.511 0.000 0.891 161 T HN 0.373 nan 8.240 nan 0.000 0.533 162 F N 3.723 123.759 119.950 0.143 0.000 2.493 162 F HA 0.513 5.039 4.527 -0.002 0.000 0.329 162 F C -0.555 175.297 175.800 0.088 0.000 1.126 162 F CA -1.442 56.621 58.000 0.104 0.000 0.937 162 F CB 0.944 39.996 39.000 0.087 0.000 1.146 162 F HN 0.375 nan 8.300 nan 0.000 0.442 163 L N 5.365 126.433 121.223 -0.259 0.000 2.380 163 L HA 0.280 4.619 4.340 -0.002 0.000 0.273 163 L C 0.029 176.823 176.870 -0.126 0.000 1.138 163 L CA -0.502 54.252 54.840 -0.142 0.000 0.832 163 L CB 0.820 42.786 42.059 -0.155 0.000 1.124 163 L HN 0.552 nan 8.230 nan 0.000 0.454 164 K N 2.325 122.728 120.400 0.005 0.000 2.316 164 K HA 0.053 4.372 4.320 -0.002 0.000 0.289 164 K C -0.482 176.119 176.600 0.003 0.000 1.070 164 K CA -0.507 55.813 56.287 0.054 0.000 0.928 164 K CB 0.496 33.036 32.500 0.067 0.000 1.039 164 K HN 0.377 nan 8.250 nan 0.000 0.480 165 D N 5.202 125.609 120.400 0.011 0.000 2.402 165 D HA 0.043 4.682 4.640 -0.002 0.000 0.235 165 D C -0.863 175.435 176.300 -0.004 0.000 1.226 165 D CA 0.047 54.041 54.000 -0.011 0.000 0.918 165 D CB 0.292 41.092 40.800 -0.002 0.000 1.043 165 D HN 0.656 nan 8.370 nan 0.000 0.506 166 E N 2.129 122.311 120.200 -0.029 0.000 2.437 166 E HA 0.374 4.723 4.350 -0.002 0.000 0.280 166 E C -0.833 175.718 176.600 -0.083 0.000 1.044 166 E CA -0.965 55.412 56.400 -0.039 0.000 0.826 166 E CB 0.576 30.270 29.700 -0.011 0.000 1.358 166 E HN 0.175 nan 8.360 nan 0.000 0.459 167 I N 1.112 121.621 120.570 -0.102 0.000 2.428 167 I HA 0.401 4.570 4.170 -0.002 0.000 0.289 167 I C 0.362 176.489 176.117 0.018 0.000 1.019 167 I CA -0.431 60.784 61.300 -0.141 0.000 1.351 167 I CB 0.682 38.563 38.000 -0.199 0.000 1.412 167 I HN 0.342 nan 8.210 nan 0.000 0.513 168 R N 5.925 126.464 120.500 0.066 0.000 2.799 168 R HA 0.457 4.796 4.340 -0.002 0.000 0.270 168 R C -2.753 173.579 176.300 0.053 0.000 1.010 168 R CA -1.889 54.280 56.100 0.114 0.000 0.916 168 R CB 1.939 32.245 30.300 0.009 0.000 1.228 168 R HN 0.284 nan 8.270 nan 0.000 0.469 169 P HA -0.006 nan 4.420 nan 0.000 0.268 169 P C 0.614 177.739 177.300 -0.291 0.000 1.205 169 P CA -0.097 62.633 63.100 -0.617 0.000 0.771 169 P CB 0.546 31.912 31.700 -0.557 0.000 0.858 170 M N 1.781 121.221 119.600 -0.266 0.000 2.144 170 M HA -0.186 4.293 4.480 -0.002 0.000 0.260 170 M C 1.995 178.233 176.300 -0.102 0.000 1.067 170 M CA 1.824 57.051 55.300 -0.121 0.000 1.095 170 M CB -1.462 31.095 32.600 -0.071 0.000 1.365 170 M HN 0.556 nan 8.290 nan 0.000 0.406 171 E N 0.592 120.715 120.200 -0.128 0.000 2.058 171 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 171 E C 1.874 178.428 176.600 -0.076 0.000 0.997 171 E CA 1.513 57.858 56.400 -0.091 0.000 0.801 171 E CB 0.098 29.740 29.700 -0.098 0.000 0.746 171 E HN 0.514 nan 8.360 nan 0.000 0.450 172 K N -0.011 120.336 120.400 -0.089 0.000 2.103 172 K HA -0.068 4.250 4.320 -0.002 0.000 0.204 172 K C 2.211 178.779 176.600 -0.054 0.000 1.052 172 K CA 1.063 57.311 56.287 -0.066 0.000 0.945 172 K CB 0.050 32.511 32.500 -0.065 0.000 0.722 172 K HN 0.032 nan 8.250 nan 0.000 0.443 173 V N 1.822 121.701 119.914 -0.058 0.000 2.255 173 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 173 V C 2.215 178.289 176.094 -0.033 0.000 1.051 173 V CA 1.812 64.086 62.300 -0.044 0.000 1.018 173 V CB -0.497 31.300 31.823 -0.042 0.000 0.641 173 V HN 0.301 nan 8.190 nan 0.000 0.445 174 R N 0.392 120.872 120.500 -0.033 0.000 2.096 174 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 174 R C 2.191 178.477 176.300 -0.023 0.000 1.127 174 R CA 1.425 57.511 56.100 -0.024 0.000 0.968 174 R CB -0.572 29.714 30.300 -0.024 0.000 0.861 174 R HN 0.523 nan 8.270 nan 0.000 0.440 175 A N 0.387 123.190 122.820 -0.029 0.000 2.239 175 A HA 0.162 4.481 4.320 -0.002 0.000 0.209 175 A C 1.433 179.002 177.584 -0.025 0.000 1.171 175 A CA 0.776 52.797 52.037 -0.027 0.000 0.768 175 A CB -0.335 18.646 19.000 -0.032 0.000 0.790 175 A HN 0.480 nan 8.150 nan 0.000 0.478 176 G N -0.341 108.444 108.800 -0.025 0.000 2.147 176 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.244 176 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.244 176 G C 0.262 175.143 174.900 -0.031 0.000 1.005 176 G CA 0.468 45.555 45.100 -0.022 0.000 0.713 176 G HN 0.567 nan 8.290 nan 0.000 0.515 177 K N 1.425 121.803 120.400 -0.037 0.000 3.006 177 K HA 0.202 4.521 4.320 -0.002 0.000 0.265 177 K C 0.438 177.012 176.600 -0.043 0.000 1.279 177 K CA 0.084 56.344 56.287 -0.044 0.000 1.229 177 K CB -0.046 32.428 32.500 -0.044 0.000 1.555 177 K HN 0.288 nan 8.250 nan 0.000 0.300 178 T N 1.746 116.275 114.554 -0.042 0.000 2.814 178 T HA 0.143 4.492 4.350 -0.002 0.000 0.297 178 T C 0.565 175.238 174.700 -0.045 0.000 0.956 178 T CA -0.324 61.754 62.100 -0.036 0.000 1.123 178 T CB 0.740 69.592 68.868 -0.028 0.000 0.902 178 T HN 0.279 nan 8.240 nan 0.000 0.528 179 R N 1.763 122.244 120.500 -0.031 0.000 2.577 179 R HA 0.595 4.934 4.340 -0.002 0.000 0.269 179 R C 0.039 176.331 176.300 -0.013 0.000 1.084 179 R CA -0.608 55.475 56.100 -0.029 0.000 1.163 179 R CB 0.414 30.710 30.300 -0.005 0.000 1.100 179 R HN 0.584 nan 8.270 nan 0.000 0.547 180 I N -2.979 117.584 120.570 -0.011 0.000 3.145 180 I HA 0.505 4.674 4.170 -0.002 0.000 0.313 180 I C -0.846 175.325 176.117 0.091 0.000 1.122 180 I CA -1.082 60.239 61.300 0.036 0.000 0.987 180 I CB 1.842 39.831 38.000 -0.018 0.000 1.236 180 I HN 0.132 nan 8.210 nan 0.000 0.453 181 V N 2.034 122.054 119.914 0.175 0.000 2.487 181 V HA 0.403 4.521 4.120 -0.002 0.000 0.298 181 V C -1.079 175.135 176.094 0.201 0.000 1.028 181 V CA -0.489 61.920 62.300 0.182 0.000 0.860 181 V CB 1.472 33.424 31.823 0.214 0.000 0.991 181 V HN 0.715 nan 8.190 nan 0.000 0.427 182 D N 4.024 124.528 120.400 0.173 0.000 2.441 182 D HA 0.202 4.841 4.640 -0.002 0.000 0.221 182 D C -0.133 176.264 176.300 0.163 0.000 1.156 182 D CA 0.006 54.138 54.000 0.220 0.000 0.896 182 D CB 1.829 42.791 40.800 0.271 0.000 1.028 182 D HN 0.240 nan 8.370 nan 0.000 0.509 183 V N 3.988 123.991 119.914 0.148 0.000 2.415 183 V HA 0.031 4.150 4.120 -0.002 0.000 0.267 183 V C 0.589 176.729 176.094 0.076 0.000 1.042 183 V CA -0.341 62.005 62.300 0.077 0.000 1.000 183 V CB 0.371 32.211 31.823 0.029 0.000 1.015 183 V HN 0.272 nan 8.190 nan 0.000 0.478 184 L N 8.854 130.094 121.223 0.028 0.000 2.399 184 L HA 0.524 4.863 4.340 -0.002 0.000 0.265 184 L C -1.891 174.996 176.870 0.028 0.000 1.089 184 L CA -1.723 53.090 54.840 -0.045 0.000 0.802 184 L CB 0.718 42.611 42.059 -0.276 0.000 1.180 184 L HN 0.400 nan 8.230 nan 0.000 0.454 185 P HA -0.057 nan 4.420 nan 0.000 0.267 185 P C 0.959 178.393 177.300 0.223 0.000 1.200 185 P CA 0.065 63.297 63.100 0.220 0.000 0.772 185 P CB 0.832 32.709 31.700 0.295 0.000 0.855 186 V N 2.781 122.857 119.914 0.270 0.000 2.453 186 V HA -0.250 3.869 4.120 -0.002 0.000 0.252 186 V C 2.344 178.517 176.094 0.131 0.000 1.068 186 V CA 2.488 64.893 62.300 0.175 0.000 1.070 186 V CB -1.001 30.909 31.823 0.145 0.000 0.664 186 V HN 0.695 nan 8.190 nan 0.000 0.461 187 E N -0.904 119.390 120.200 0.156 0.000 2.204 187 E HA -0.303 4.046 4.350 -0.002 0.000 0.194 187 E C 2.113 178.697 176.600 -0.026 0.000 0.989 187 E CA 1.697 58.124 56.400 0.045 0.000 0.824 187 E CB -0.884 28.842 29.700 0.042 0.000 0.756 187 E HN 0.829 nan 8.360 nan 0.000 0.477 188 H N 1.507 120.513 119.070 -0.105 0.000 2.357 188 H HA 0.049 4.604 4.556 -0.002 0.000 0.301 188 H C 2.177 177.455 175.328 -0.085 0.000 1.082 188 H CA 1.393 57.327 56.048 -0.190 0.000 1.342 188 H CB 0.002 29.571 29.762 -0.322 0.000 1.389 188 H HN 0.173 nan 8.280 nan 0.000 0.511 189 I N 0.606 121.263 120.570 0.145 0.000 2.226 189 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 189 I C 2.897 179.042 176.117 0.046 0.000 1.100 189 I CA 0.602 61.967 61.300 0.108 0.000 1.374 189 I CB -0.216 37.845 38.000 0.101 0.000 1.057 189 I HN 0.243 nan 8.210 nan 0.000 0.413 190 L N -0.208 121.039 121.223 0.040 0.000 2.017 190 L HA -0.292 4.047 4.340 -0.002 0.000 0.208 190 L C 2.708 179.583 176.870 0.010 0.000 1.073 190 L CA 1.934 56.786 54.840 0.020 0.000 0.745 190 L CB -0.449 41.615 42.059 0.008 0.000 0.894 190 L HN 0.235 nan 8.230 nan 0.000 0.432 191 Y N 0.612 120.821 120.300 -0.152 0.000 2.293 191 Y HA -0.227 4.322 4.550 -0.002 0.000 0.291 191 Y C 2.576 178.373 175.900 -0.172 0.000 1.137 191 Y CA 2.051 60.043 58.100 -0.180 0.000 1.202 191 Y CB -0.414 37.894 38.460 -0.254 0.000 0.990 191 Y HN 0.154 nan 8.280 nan 0.000 0.537 192 T N 0.086 114.544 114.554 -0.160 0.000 2.746 192 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 192 T C 1.916 176.533 174.700 -0.138 0.000 1.039 192 T CA 1.664 63.650 62.100 -0.191 0.000 1.142 192 T CB -0.161 68.638 68.868 -0.115 0.000 0.866 192 T HN 0.301 nan 8.240 nan 0.000 0.444 193 R N 0.360 120.814 120.500 -0.076 0.000 2.115 193 R HA 0.102 4.441 4.340 -0.002 0.000 0.230 193 R C 2.525 178.786 176.300 -0.065 0.000 1.111 193 R CA 1.165 57.246 56.100 -0.032 0.000 0.976 193 R CB -0.295 30.006 30.300 0.001 0.000 0.870 193 R HN 0.402 nan 8.270 nan 0.000 0.445 194 M N -0.450 119.061 119.600 -0.147 0.000 2.132 194 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 194 M C 2.094 178.269 176.300 -0.209 0.000 1.065 194 M CA 1.437 56.627 55.300 -0.184 0.000 1.122 194 M CB -0.062 32.377 32.600 -0.268 0.000 1.365 194 M HN 0.096 nan 8.290 nan 0.000 0.411 195 M N -0.145 119.262 119.600 -0.321 0.000 2.200 195 M HA 0.002 4.480 4.480 -0.002 0.000 0.265 195 M C 1.906 178.252 176.300 0.077 0.000 1.066 195 M CA 1.504 56.681 55.300 -0.204 0.000 1.127 195 M CB -0.586 31.814 32.600 -0.333 0.000 1.379 195 M HN 0.424 nan 8.290 nan 0.000 0.420 196 I N -4.959 115.668 120.570 0.094 0.000 4.160 196 I HA 0.391 4.560 4.170 -0.002 0.000 0.325 196 I C 1.458 177.758 176.117 0.305 0.000 1.455 196 I CA 0.019 61.523 61.300 0.339 0.000 1.142 196 I CB -0.469 37.715 38.000 0.307 0.000 1.262 196 I HN 0.031 nan 8.210 nan 0.000 0.483 197 G N 1.868 110.753 108.800 0.143 0.000 2.432 197 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.219 197 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.219 197 G C 1.628 176.577 174.900 0.082 0.000 1.135 197 G CA 1.013 46.168 45.100 0.093 0.000 0.767 197 G HN 0.398 nan 8.290 nan 0.000 0.550 198 R N -0.065 120.499 120.500 0.107 0.000 2.070 198 R HA -0.074 4.264 4.340 -0.002 0.000 0.233 198 R C 2.180 178.537 176.300 0.096 0.000 1.137 198 R CA 1.654 57.797 56.100 0.072 0.000 0.945 198 R CB -0.863 29.466 30.300 0.049 0.000 0.845 198 R HN 0.323 nan 8.270 nan 0.000 0.430 199 F N 0.266 120.258 119.950 0.070 0.000 2.134 199 F HA -0.215 4.310 4.527 -0.002 0.000 0.299 199 F C 1.960 177.790 175.800 0.050 0.000 1.097 199 F CA 1.528 59.601 58.000 0.121 0.000 1.264 199 F CB -0.722 38.534 39.000 0.426 0.000 1.001 199 F HN 0.104 nan 8.300 nan 0.000 0.479 200 C N 0.834 120.063 119.300 -0.118 0.000 2.429 200 C HA -0.099 4.360 4.460 -0.002 0.000 0.277 200 C C 3.202 177.771 174.990 -0.702 0.000 1.262 200 C CA 1.186 59.947 59.018 -0.428 0.000 1.733 200 C CB -1.887 25.748 27.740 -0.176 0.000 2.010 200 C HN 0.666 nan 8.230 nan 0.000 0.483 201 A N -0.077 122.523 122.820 -0.367 0.000 1.902 201 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 201 A C 2.066 179.539 177.584 -0.186 0.000 1.181 201 A CA 2.191 54.089 52.037 -0.232 0.000 0.623 201 A CB -0.675 18.290 19.000 -0.058 0.000 0.818 201 A HN 0.606 nan 8.150 nan 0.000 0.443 202 Q N -0.750 118.933 119.800 -0.196 0.000 2.119 202 Q HA -0.037 4.301 4.340 -0.002 0.000 0.201 202 Q C 2.019 177.906 176.000 -0.188 0.000 0.972 202 Q CA 1.748 57.464 55.803 -0.144 0.000 0.847 202 Q CB -0.321 28.354 28.738 -0.105 0.000 0.903 202 Q HN 0.660 nan 8.270 nan 0.000 0.433 203 M N -1.084 118.291 119.600 -0.375 0.000 2.175 203 M HA -0.179 4.300 4.480 -0.002 0.000 0.264 203 M C 1.803 178.072 176.300 -0.052 0.000 1.063 203 M CA 1.633 56.755 55.300 -0.297 0.000 1.119 203 M CB -0.394 31.912 32.600 -0.490 0.000 1.377 203 M HN 0.469 nan 8.290 nan 0.000 0.415 204 H N -1.135 117.881 119.070 -0.090 0.000 2.321 204 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 204 H C 2.261 177.596 175.328 0.012 0.000 1.087 204 H CA 1.393 57.431 56.048 -0.017 0.000 1.319 204 H CB -0.009 29.751 29.762 -0.004 0.000 1.379 204 H HN 0.331 nan 8.280 nan 0.000 0.501 205 S N 0.474 116.248 115.700 0.125 0.000 2.442 205 S HA -0.076 4.393 4.470 -0.002 0.000 0.236 205 S C 1.204 175.839 174.600 0.059 0.000 1.007 205 S CA 0.778 59.023 58.200 0.076 0.000 0.965 205 S CB 0.010 63.234 63.200 0.040 0.000 0.773 205 S HN 0.442 nan 8.310 nan 0.000 0.504 206 N N 2.277 121.003 118.700 0.044 0.000 2.389 206 N HA 0.108 4.847 4.740 -0.002 0.000 0.260 206 N C -0.667 174.883 175.510 0.068 0.000 1.191 206 N CA -0.122 52.951 53.050 0.038 0.000 0.885 206 N CB 0.143 38.631 38.487 0.001 0.000 1.162 206 N HN 0.574 nan 8.380 nan 0.000 0.512 207 N N 0.598 119.371 118.700 0.121 0.000 2.441 207 N HA 0.337 5.076 4.740 -0.002 0.000 0.251 207 N C 0.575 176.217 175.510 0.220 0.000 1.242 207 N CA 0.255 53.411 53.050 0.177 0.000 0.898 207 N CB 0.763 39.407 38.487 0.260 0.000 1.100 207 N HN 0.101 nan 8.380 nan 0.000 0.443 208 G N 0.010 108.920 108.800 0.184 0.000 2.352 208 G HA2 0.113 4.072 3.960 -0.002 0.000 0.302 208 G HA3 0.113 4.072 3.960 -0.002 0.000 0.302 208 G C -2.545 172.328 174.900 -0.045 0.000 1.370 208 G CA -0.792 44.403 45.100 0.158 0.000 0.918 208 G HN 0.378 nan 8.290 nan 0.000 0.610 209 P HA -0.101 nan 4.420 nan 0.000 0.218 209 P C 1.761 178.969 177.300 -0.154 0.000 1.148 209 P CA 1.533 64.475 63.100 -0.264 0.000 0.822 209 P CB 0.281 31.552 31.700 -0.715 0.000 0.784 210 Q N 0.307 120.027 119.800 -0.134 0.000 2.152 210 Q HA -0.156 4.183 4.340 -0.002 0.000 0.206 210 Q C 1.656 177.632 176.000 -0.041 0.000 0.985 210 Q CA 1.552 57.307 55.803 -0.081 0.000 0.863 210 Q CB -0.960 27.738 28.738 -0.067 0.000 0.904 210 Q HN 0.397 nan 8.270 nan 0.000 0.422 211 I N -5.496 115.068 120.570 -0.011 0.000 3.976 211 I HA 0.487 4.656 4.170 -0.002 0.000 0.337 211 I C 1.020 177.238 176.117 0.167 0.000 1.359 211 I CA 0.368 61.686 61.300 0.030 0.000 1.098 211 I CB 0.024 38.014 38.000 -0.016 0.000 1.027 211 I HN 0.166 nan 8.210 nan 0.000 0.394 212 G N 1.837 110.700 108.800 0.105 0.000 2.203 212 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.263 212 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.263 212 G C 0.150 175.110 174.900 0.099 0.000 1.012 212 G CA 0.667 45.833 45.100 0.111 0.000 0.749 212 G HN 0.641 nan 8.290 nan 0.000 0.512 213 S N -1.202 114.549 115.700 0.085 0.000 2.521 213 S HA 0.782 5.251 4.470 -0.002 0.000 0.295 213 S C 0.672 175.343 174.600 0.119 0.000 1.098 213 S CA 0.497 58.755 58.200 0.098 0.000 0.999 213 S CB 1.735 64.991 63.200 0.094 0.000 1.034 213 S HN 1.517 nan 8.310 nan 0.000 0.483 214 A N 3.825 126.767 122.820 0.204 0.000 2.431 214 A HA 0.436 4.755 4.320 -0.002 0.000 0.239 214 A C 0.208 178.007 177.584 0.358 0.000 1.230 214 A CA -0.071 52.202 52.037 0.393 0.000 0.928 214 A CB -0.004 19.405 19.000 0.682 0.000 1.006 214 A HN 0.682 nan 8.150 nan 0.000 0.520 215 V N 0.728 120.633 119.914 -0.015 0.000 2.540 215 V HA 0.387 4.506 4.120 -0.002 0.000 0.297 215 V C 1.603 177.725 176.094 0.047 0.000 1.024 215 V CA 1.478 63.619 62.300 -0.264 0.000 1.105 215 V CB 0.072 31.712 31.823 -0.305 0.000 0.938 215 V HN 1.152 nan 8.190 nan 0.000 0.482 216 G N 2.965 111.792 108.800 0.045 0.000 2.176 216 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.253 216 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.253 216 G C 0.407 175.388 174.900 0.135 0.000 0.979 216 G CA -0.001 45.083 45.100 -0.026 0.000 0.641 216 G HN 1.305 nan 8.290 nan 0.000 0.530 217 C N -0.486 118.979 119.300 0.274 0.000 2.563 217 C HA 0.801 5.260 4.460 -0.002 0.000 0.358 217 C C 0.505 175.616 174.990 0.202 0.000 1.336 217 C CA -0.759 58.440 59.018 0.302 0.000 2.454 217 C CB 1.477 29.551 27.740 0.557 0.000 2.448 217 C HN 0.589 nan 8.230 nan 0.000 0.670 218 N N 1.305 120.093 118.700 0.146 0.000 2.626 218 N HA 0.358 5.097 4.740 -0.002 0.000 0.249 218 N C -1.938 173.612 175.510 0.068 0.000 1.021 218 N CA -2.039 51.055 53.050 0.073 0.000 0.886 218 N CB 1.323 39.835 38.487 0.042 0.000 1.149 218 N HN 0.378 nan 8.380 nan 0.000 0.517 219 P HA -0.162 nan 4.420 nan 0.000 0.218 219 P C 0.576 177.802 177.300 -0.125 0.000 1.154 219 P CA 1.268 64.254 63.100 -0.189 0.000 0.872 219 P CB 0.438 31.745 31.700 -0.656 0.000 0.790 220 D N -1.266 119.106 120.400 -0.046 0.000 2.116 220 D HA -0.147 4.492 4.640 -0.002 0.000 0.193 220 D C 1.838 178.304 176.300 0.277 0.000 0.998 220 D CA 1.726 55.827 54.000 0.168 0.000 0.836 220 D CB -0.641 40.311 40.800 0.253 0.000 0.951 220 D HN 0.147 nan 8.370 nan 0.000 0.449 221 V N -2.417 117.561 119.914 0.106 0.000 2.949 221 V HA 0.063 4.181 4.120 -0.002 0.000 0.245 221 V C 1.347 177.430 176.094 -0.018 0.000 1.086 221 V CA 1.023 63.324 62.300 0.003 0.000 1.097 221 V CB -0.085 31.706 31.823 -0.053 0.000 0.762 221 V HN -0.128 nan 8.190 nan 0.000 0.470 222 D N -0.642 119.745 120.400 -0.020 0.000 2.323 222 D HA -0.071 4.567 4.640 -0.002 0.000 0.209 222 D C 1.849 178.024 176.300 -0.208 0.000 0.973 222 D CA 0.864 54.700 54.000 -0.274 0.000 0.874 222 D CB -0.191 40.304 40.800 -0.509 0.000 0.930 222 D HN 0.653 nan 8.370 nan 0.000 0.521 223 W N 1.345 122.570 121.300 -0.126 0.000 2.374 223 W HA -0.217 4.441 4.660 -0.002 0.000 0.288 223 W C 2.328 179.018 176.519 0.286 0.000 1.218 223 W CA 0.588 58.019 57.345 0.143 0.000 1.245 223 W CB 0.222 29.734 29.460 0.086 0.000 1.126 223 W HN 0.056 nan 8.180 nan 0.000 0.545 224 Q N 1.018 121.051 119.800 0.388 0.000 2.079 224 Q HA -0.207 4.132 4.340 -0.002 0.000 0.200 224 Q C 2.161 178.310 176.000 0.248 0.000 0.974 224 Q CA 1.868 57.897 55.803 0.376 0.000 0.840 224 Q CB -0.636 28.180 28.738 0.129 0.000 0.898 224 Q HN 0.135 nan 8.270 nan 0.000 0.430 225 R N -1.110 119.433 120.500 0.071 0.000 2.073 225 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 225 R C 1.834 178.270 176.300 0.228 0.000 1.134 225 R CA 1.676 57.814 56.100 0.064 0.000 0.952 225 R CB -0.337 29.915 30.300 -0.079 0.000 0.850 225 R HN 0.285 nan 8.270 nan 0.000 0.433 226 F N 0.093 120.130 119.950 0.144 0.000 2.146 226 F HA 0.100 4.626 4.527 -0.002 0.000 0.298 226 F C 2.463 178.275 175.800 0.020 0.000 1.096 226 F CA 1.114 59.181 58.000 0.112 0.000 1.275 226 F CB -1.422 37.609 39.000 0.051 0.000 1.008 226 F HN 0.219 nan 8.300 nan 0.000 0.480 227 G N -0.193 108.634 108.800 0.045 0.000 2.446 227 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.217 227 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.217 227 G C 1.711 176.445 174.900 -0.276 0.000 1.168 227 G CA 1.807 46.575 45.100 -0.553 0.000 0.771 227 G HN 0.424 nan 8.290 nan 0.000 0.551 228 T N -1.847 112.797 114.554 0.150 0.000 2.867 228 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 228 T C 2.055 176.851 174.700 0.161 0.000 1.057 228 T CA 1.699 63.961 62.100 0.269 0.000 1.136 228 T CB -0.418 68.626 68.868 0.293 0.000 0.874 228 T HN 0.453 nan 8.240 nan 0.000 0.466 229 H N 0.700 119.799 119.070 0.048 0.000 2.276 229 H HA 0.088 4.643 4.556 -0.002 0.000 0.301 229 H C 1.656 176.961 175.328 -0.038 0.000 1.073 229 H CA 1.579 57.605 56.048 -0.036 0.000 1.311 229 H CB -0.743 28.928 29.762 -0.152 0.000 1.379 229 H HN 0.421 nan 8.280 nan 0.000 0.494 230 F N 0.247 120.139 119.950 -0.097 0.000 2.293 230 F HA 0.013 4.539 4.527 -0.002 0.000 0.300 230 F C 2.640 178.389 175.800 -0.085 0.000 1.086 230 F CA 0.761 58.656 58.000 -0.176 0.000 1.375 230 F CB -0.351 38.437 39.000 -0.353 0.000 1.045 230 F HN 0.341 nan 8.300 nan 0.000 0.516 231 A N -0.688 122.161 122.820 0.049 0.000 2.172 231 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 231 A C 2.050 179.645 177.584 0.019 0.000 1.154 231 A CA 1.110 53.177 52.037 0.050 0.000 0.701 231 A CB -0.698 18.381 19.000 0.132 0.000 0.789 231 A HN 0.488 nan 8.150 nan 0.000 0.465 232 Q N -1.551 118.223 119.800 -0.043 0.000 2.451 232 Q HA 0.021 4.360 4.340 -0.002 0.000 0.206 232 Q C -0.735 175.029 176.000 -0.393 0.000 0.947 232 Q CA 0.176 55.840 55.803 -0.231 0.000 0.937 232 Q CB 0.062 28.579 28.738 -0.369 0.000 1.025 232 Q HN 0.687 nan 8.270 nan 0.000 0.511 233 Y N -0.756 119.455 120.300 -0.149 0.000 2.419 233 Y HA 0.308 4.857 4.550 -0.002 0.000 0.328 233 Y C 1.111 176.944 175.900 -0.111 0.000 1.162 233 Y CA -0.841 57.183 58.100 -0.127 0.000 1.174 233 Y CB 0.913 39.303 38.460 -0.117 0.000 1.228 233 Y HN -0.156 nan 8.280 nan 0.000 0.473 234 R N 0.688 121.207 120.500 0.031 0.000 2.081 234 R HA -0.060 4.279 4.340 -0.002 0.000 0.235 234 R C -0.364 175.883 176.300 -0.088 0.000 1.131 234 R CA 1.143 57.228 56.100 -0.026 0.000 0.960 234 R CB -0.057 30.231 30.300 -0.020 0.000 0.856 234 R HN 0.623 nan 8.270 nan 0.000 0.436 235 N N 0.083 118.684 118.700 -0.164 0.000 2.269 235 N HA 0.317 5.056 4.740 -0.002 0.000 0.304 235 N C -1.343 173.750 175.510 -0.695 0.000 1.072 235 N CA -0.366 52.367 53.050 -0.529 0.000 0.802 235 N CB 3.029 41.038 38.487 -0.797 0.000 1.348 235 N HN -0.212 nan 8.380 nan 0.000 0.484 236 V N 1.750 121.199 119.914 -0.775 0.000 2.686 236 V HA 0.518 4.637 4.120 -0.002 0.000 0.306 236 V C -0.981 174.759 176.094 -0.590 0.000 1.065 236 V CA -0.773 61.220 62.300 -0.511 0.000 0.894 236 V CB 2.319 33.988 31.823 -0.256 0.000 1.004 236 V HN 0.560 nan 8.190 nan 0.000 0.424 237 W N 2.787 123.943 121.300 -0.241 0.000 2.819 237 W HA 0.545 5.204 4.660 -0.002 0.000 0.337 237 W C -1.046 175.290 176.519 -0.305 0.000 1.077 237 W CA -0.698 56.438 57.345 -0.349 0.000 1.226 237 W CB 2.365 31.363 29.460 -0.769 0.000 1.419 237 W HN 0.654 nan 8.180 nan 0.000 0.502 238 D N 1.107 121.514 120.400 0.012 0.000 2.481 238 D HA 0.418 5.057 4.640 -0.002 0.000 0.246 238 D C -0.690 175.617 176.300 0.012 0.000 1.109 238 D CA -0.470 53.519 54.000 -0.018 0.000 0.845 238 D CB 1.840 42.632 40.800 -0.013 0.000 1.160 238 D HN -0.083 nan 8.370 nan 0.000 0.534 239 V N 1.625 121.526 119.914 -0.021 0.000 2.617 239 V HA 0.363 4.481 4.120 -0.002 0.000 0.298 239 V C 0.217 176.230 176.094 -0.135 0.000 1.048 239 V CA -0.582 61.685 62.300 -0.056 0.000 0.964 239 V CB 1.827 33.518 31.823 -0.219 0.000 1.004 239 V HN 0.593 nan 8.190 nan 0.000 0.466 240 D N 1.074 121.371 120.400 -0.171 0.000 2.362 240 D HA 0.449 5.088 4.640 -0.002 0.000 0.247 240 D C -1.431 174.754 176.300 -0.192 0.000 1.050 240 D CA -0.166 53.759 54.000 -0.125 0.000 0.839 240 D CB 2.019 42.778 40.800 -0.068 0.000 1.283 240 D HN 0.423 nan 8.370 nan 0.000 0.477 241 Y N 0.061 120.360 120.300 -0.003 0.000 2.534 241 Y HA 0.297 4.846 4.550 -0.002 0.000 0.329 241 Y C 0.692 176.626 175.900 0.056 0.000 1.154 241 Y CA -0.717 57.414 58.100 0.052 0.000 1.192 241 Y CB 1.754 40.298 38.460 0.140 0.000 1.275 241 Y HN 0.151 nan 8.280 nan 0.000 0.491 242 S N 0.507 116.363 115.700 0.260 0.000 2.566 242 S HA 0.619 5.088 4.470 -0.002 0.000 0.324 242 S C -0.075 174.595 174.600 0.117 0.000 1.081 242 S CA -0.440 57.840 58.200 0.135 0.000 1.105 242 S CB 0.893 64.138 63.200 0.075 0.000 0.981 242 S HN 1.452 nan 8.310 nan 0.000 0.464 243 A N 2.041 124.912 122.820 0.085 0.000 2.667 243 A HA -0.218 4.101 4.320 -0.002 0.000 0.298 243 A C 0.633 178.230 177.584 0.021 0.000 1.483 243 A CA 0.678 52.731 52.037 0.026 0.000 0.738 243 A CB -2.680 16.293 19.000 -0.044 0.000 1.067 243 A HN 1.360 nan 8.150 nan 0.000 0.451 244 F N 1.971 121.863 119.950 -0.097 0.000 2.043 244 F HA -0.304 4.221 4.527 -0.003 0.000 0.297 244 F C 2.211 177.717 175.800 -0.490 0.000 1.118 244 F CA 3.146 60.984 58.000 -0.271 0.000 1.202 244 F CB -0.128 38.726 39.000 -0.244 0.000 0.965 244 F HN 0.690 nan 8.300 nan 0.000 0.482 245 D N 0.289 120.568 120.400 -0.202 0.000 2.117 245 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 245 D C 2.050 178.224 176.300 -0.211 0.000 0.987 245 D CA 1.489 55.358 54.000 -0.218 0.000 0.829 245 D CB -1.182 39.666 40.800 0.080 0.000 0.961 245 D HN 0.394 nan 8.370 nan 0.000 0.460 246 A N 0.536 123.266 122.820 -0.151 0.000 2.014 246 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 246 A C 1.891 179.425 177.584 -0.084 0.000 1.163 246 A CA 0.856 52.847 52.037 -0.078 0.000 0.652 246 A CB -0.365 18.525 19.000 -0.184 0.000 0.808 246 A HN 0.178 nan 8.150 nan 0.000 0.449 247 N N 0.200 118.771 118.700 -0.215 0.000 2.314 247 N HA -0.001 4.738 4.740 -0.002 0.000 0.200 247 N C -0.604 174.790 175.510 -0.194 0.000 1.135 247 N CA 0.073 53.019 53.050 -0.174 0.000 0.835 247 N CB -0.069 38.336 38.487 -0.136 0.000 0.989 247 N HN 0.461 nan 8.380 nan 0.000 0.478 248 H N 1.034 120.014 119.070 -0.149 0.000 2.955 248 H HA 0.033 4.588 4.556 -0.001 0.000 0.290 248 H C 0.923 176.184 175.328 -0.111 0.000 1.047 248 H CA -0.532 55.430 56.048 -0.144 0.000 1.484 248 H CB 0.295 29.954 29.762 -0.171 0.000 1.501 248 H HN 0.227 nan 8.280 nan 0.000 0.521 249 C N 2.409 121.695 119.300 -0.024 0.000 2.604 249 C HA 0.207 4.666 4.460 -0.002 0.000 0.396 249 C C 2.239 177.174 174.990 -0.092 0.000 1.282 249 C CA -0.182 58.792 59.018 -0.074 0.000 2.292 249 C CB 0.394 28.056 27.740 -0.129 0.000 2.633 249 C HN 0.897 nan 8.230 nan 0.000 0.620 250 S N 0.789 116.450 115.700 -0.064 0.000 2.387 250 S HA -0.219 4.250 4.470 -0.002 0.000 0.230 250 S C 1.133 175.675 174.600 -0.097 0.000 1.035 250 S CA 2.066 60.233 58.200 -0.054 0.000 1.014 250 S CB -0.605 62.582 63.200 -0.022 0.000 0.836 250 S HN 0.884 nan 8.310 nan 0.000 0.466 251 D N 2.537 122.857 120.400 -0.134 0.000 2.097 251 D HA 0.005 4.644 4.640 -0.002 0.000 0.195 251 D C 2.365 178.496 176.300 -0.281 0.000 0.989 251 D CA 1.571 55.471 54.000 -0.167 0.000 0.827 251 D CB -0.787 39.903 40.800 -0.183 0.000 0.966 251 D HN 0.572 nan 8.370 nan 0.000 0.456 252 A N 0.738 123.286 122.820 -0.453 0.000 1.902 252 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 252 A C 2.317 179.710 177.584 -0.317 0.000 1.181 252 A CA 1.406 53.020 52.037 -0.705 0.000 0.623 252 A CB -0.550 18.056 19.000 -0.655 0.000 0.818 252 A HN 0.134 nan 8.150 nan 0.000 0.443 253 M N -0.407 118.996 119.600 -0.328 0.000 2.067 253 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 253 M C 2.008 177.940 176.300 -0.613 0.000 1.069 253 M CA 1.568 56.528 55.300 -0.567 0.000 1.117 253 M CB -0.608 31.779 32.600 -0.355 0.000 1.334 253 M HN 0.400 nan 8.290 nan 0.000 0.407 254 N N 0.728 119.320 118.700 -0.180 0.000 2.069 254 N HA -0.142 4.597 4.740 -0.002 0.000 0.191 254 N C 1.639 177.188 175.510 0.066 0.000 1.031 254 N CA 1.417 54.493 53.050 0.043 0.000 0.852 254 N CB -0.403 38.124 38.487 0.068 0.000 1.018 254 N HN 0.252 nan 8.380 nan 0.000 0.423 255 I N 1.386 121.987 120.570 0.052 0.000 2.226 255 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 255 I C 2.368 178.595 176.117 0.182 0.000 1.100 255 I CA 0.936 62.336 61.300 0.167 0.000 1.374 255 I CB -1.023 37.160 38.000 0.306 0.000 1.057 255 I HN 0.212 nan 8.210 nan 0.000 0.413 256 M N 0.696 120.376 119.600 0.133 0.000 2.086 256 M HA -0.234 4.245 4.480 -0.002 0.000 0.261 256 M C 2.380 178.786 176.300 0.178 0.000 1.067 256 M CA 1.996 57.340 55.300 0.073 0.000 1.116 256 M CB -0.715 31.844 32.600 -0.068 0.000 1.348 256 M HN 0.041 nan 8.290 nan 0.000 0.407 257 F N 1.206 121.269 119.950 0.187 0.000 2.171 257 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 257 F C 2.348 178.279 175.800 0.218 0.000 1.090 257 F CA 1.386 59.516 58.000 0.217 0.000 1.293 257 F CB -1.254 37.777 39.000 0.052 0.000 1.013 257 F HN 0.326 nan 8.300 nan 0.000 0.486 258 E N -0.338 120.063 120.200 0.336 0.000 2.150 258 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 258 E C 1.982 178.709 176.600 0.212 0.000 0.985 258 E CA 1.124 57.667 56.400 0.237 0.000 0.814 258 E CB -0.070 29.740 29.700 0.183 0.000 0.752 258 E HN 0.328 nan 8.360 nan 0.000 0.466 259 E N 0.031 120.353 120.200 0.204 0.000 2.216 259 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 259 E C 2.175 178.910 176.600 0.225 0.000 0.973 259 E CA 0.416 56.935 56.400 0.198 0.000 0.851 259 E CB 0.288 30.071 29.700 0.139 0.000 0.804 259 E HN 0.106 nan 8.360 nan 0.000 0.477 260 V N 0.121 120.093 119.914 0.097 0.000 2.535 260 V HA -0.060 4.059 4.120 -0.002 0.000 0.246 260 V C 0.999 176.838 176.094 -0.424 0.000 1.045 260 V CA 0.990 63.168 62.300 -0.204 0.000 1.058 260 V CB -0.292 31.246 31.823 -0.474 0.000 0.689 260 V HN 0.078 nan 8.190 nan 0.000 0.461 261 F N 0.950 120.821 119.950 -0.131 0.000 2.986 261 F HA 0.406 4.931 4.527 -0.002 0.000 0.297 261 F C 1.030 176.762 175.800 -0.114 0.000 1.210 261 F CA -0.618 57.045 58.000 -0.563 0.000 1.346 261 F CB -0.429 38.108 39.000 -0.772 0.000 1.007 261 F HN -0.052 nan 8.300 nan 0.000 0.512 262 R N -0.247 120.424 120.500 0.286 0.000 2.641 262 R HA 0.148 4.486 4.340 -0.002 0.000 0.269 262 R C 1.677 178.088 176.300 0.186 0.000 1.074 262 R CA 0.529 56.733 56.100 0.173 0.000 1.133 262 R CB 0.526 30.813 30.300 -0.021 0.000 1.029 262 R HN 0.332 nan 8.270 nan 0.000 0.488 263 T N -1.780 112.822 114.554 0.079 0.000 2.881 263 T HA -0.178 4.170 4.350 -0.002 0.000 0.270 263 T C 1.365 176.041 174.700 -0.040 0.000 1.068 263 T CA 1.448 63.583 62.100 0.059 0.000 1.131 263 T CB -0.229 68.641 68.868 0.003 0.000 0.871 263 T HN 0.789 nan 8.240 nan 0.000 0.479 264 E N 0.251 120.338 120.200 -0.188 0.000 2.409 264 E HA -0.062 4.287 4.350 -0.002 0.000 0.198 264 E C 0.636 177.047 176.600 -0.316 0.000 1.024 264 E CA 0.530 56.747 56.400 -0.305 0.000 0.861 264 E CB -0.455 28.970 29.700 -0.458 0.000 0.788 264 E HN 0.562 nan 8.360 nan 0.000 0.521 265 F N 0.488 120.409 119.950 -0.048 0.000 2.639 265 F HA 0.403 4.929 4.527 -0.002 0.000 0.300 265 F C 1.536 177.152 175.800 -0.307 0.000 1.109 265 F CA -0.027 57.846 58.000 -0.212 0.000 1.335 265 F CB 0.922 39.682 39.000 -0.400 0.000 1.014 265 F HN 0.192 nan 8.300 nan 0.000 0.537 266 G N -0.493 108.269 108.800 -0.063 0.000 2.175 266 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.244 266 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.244 266 G C 0.190 174.960 174.900 -0.216 0.000 0.982 266 G CA -0.533 44.464 45.100 -0.173 0.000 0.641 266 G HN 0.194 nan 8.290 nan 0.000 0.527 267 F N 1.467 121.438 119.950 0.035 0.000 2.371 267 F HA 0.553 5.079 4.527 -0.002 0.000 0.329 267 F C 1.194 177.050 175.800 0.093 0.000 1.107 267 F CA -0.798 57.254 58.000 0.087 0.000 1.137 267 F CB 0.670 39.753 39.000 0.138 0.000 1.214 267 F HN 0.110 nan 8.300 nan 0.000 0.536 268 H N 3.859 123.063 119.070 0.224 0.000 2.707 268 H HA 0.105 4.660 4.556 -0.002 0.000 0.359 268 H C -1.858 173.556 175.328 0.143 0.000 1.113 268 H CA -1.640 54.484 56.048 0.126 0.000 1.422 268 H CB 1.574 31.381 29.762 0.076 0.000 1.443 268 H HN 0.291 nan 8.280 nan 0.000 0.591 269 P HA -0.131 nan 4.420 nan 0.000 0.218 269 P C 0.696 178.168 177.300 0.287 0.000 1.146 269 P CA 1.219 64.373 63.100 0.090 0.000 0.813 269 P CB 0.353 32.012 31.700 -0.068 0.000 0.778 270 N N -1.326 117.724 118.700 0.583 0.000 2.461 270 N HA 0.041 4.780 4.740 -0.002 0.000 0.188 270 N C 1.429 177.113 175.510 0.290 0.000 1.134 270 N CA 0.586 53.900 53.050 0.440 0.000 0.878 270 N CB -0.564 38.171 38.487 0.413 0.000 0.972 270 N HN 0.065 nan 8.380 nan 0.000 0.456 271 A N 0.784 123.714 122.820 0.182 0.000 1.873 271 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 271 A C 2.110 179.590 177.584 -0.172 0.000 1.186 271 A CA 1.285 53.303 52.037 -0.032 0.000 0.616 271 A CB -0.436 18.578 19.000 0.023 0.000 0.823 271 A HN 0.374 nan 8.150 nan 0.000 0.442 272 E N -1.538 118.638 120.200 -0.040 0.000 2.077 272 E HA -0.254 4.094 4.350 -0.002 0.000 0.193 272 E C 1.820 178.383 176.600 -0.062 0.000 0.989 272 E CA 1.424 57.781 56.400 -0.071 0.000 0.800 272 E CB -0.293 29.462 29.700 0.093 0.000 0.746 272 E HN 0.758 nan 8.360 nan 0.000 0.452 273 W N 0.940 122.210 121.300 -0.050 0.000 2.355 273 W HA -0.199 4.460 4.660 -0.001 0.000 0.309 273 W C 2.024 178.521 176.519 -0.036 0.000 1.206 273 W CA 1.528 58.869 57.345 -0.007 0.000 1.284 273 W CB -0.410 29.086 29.460 0.059 0.000 1.145 273 W HN 0.186 nan 8.180 nan 0.000 0.502 274 I N 0.441 120.941 120.570 -0.118 0.000 2.394 274 I HA -0.213 3.956 4.170 -0.002 0.000 0.251 274 I C 2.202 178.041 176.117 -0.462 0.000 1.136 274 I CA 1.574 62.647 61.300 -0.378 0.000 1.425 274 I CB -0.576 37.392 38.000 -0.055 0.000 1.079 274 I HN 0.030 nan 8.210 nan 0.000 0.425 275 L N -0.197 120.675 121.223 -0.585 0.000 2.056 275 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 275 L C 2.356 178.714 176.870 -0.855 0.000 1.078 275 L CA 1.202 55.487 54.840 -0.925 0.000 0.749 275 L CB -0.597 40.494 42.059 -1.613 0.000 0.901 275 L HN 0.094 nan 8.230 nan 0.000 0.433 276 K N -0.349 119.684 120.400 -0.611 0.000 2.362 276 K HA -0.127 4.192 4.320 -0.002 0.000 0.200 276 K C 1.932 178.421 176.600 -0.185 0.000 1.046 276 K CA 1.606 57.754 56.287 -0.232 0.000 0.952 276 K CB -0.177 32.259 32.500 -0.106 0.000 0.753 276 K HN 0.460 nan 8.250 nan 0.000 0.466 277 T N -1.029 113.342 114.554 -0.306 0.000 3.051 277 T HA -0.029 4.320 4.350 -0.002 0.000 0.269 277 T C 1.602 176.354 174.700 0.087 0.000 1.127 277 T CA 0.627 62.656 62.100 -0.118 0.000 1.107 277 T CB -0.174 68.696 68.868 0.003 0.000 0.898 277 T HN 0.112 nan 8.240 nan 0.000 0.517 278 L N 0.331 121.592 121.223 0.063 0.000 2.418 278 L HA 0.135 4.473 4.340 -0.002 0.000 0.218 278 L C 2.601 179.554 176.870 0.138 0.000 1.125 278 L CA 0.014 54.936 54.840 0.136 0.000 0.835 278 L CB -0.334 41.809 42.059 0.139 0.000 0.953 278 L HN 0.155 nan 8.230 nan 0.000 0.454 279 V N -0.183 119.806 119.914 0.126 0.000 2.270 279 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 279 V C 0.652 176.777 176.094 0.051 0.000 1.043 279 V CA 1.436 63.801 62.300 0.109 0.000 1.014 279 V CB -0.512 31.377 31.823 0.111 0.000 0.645 279 V HN 0.515 nan 8.190 nan 0.000 0.447 280 N N 0.647 119.350 118.700 0.005 0.000 2.469 280 N HA 0.460 5.199 4.740 -0.002 0.000 0.253 280 N C -0.586 174.864 175.510 -0.099 0.000 0.970 280 N CA -0.116 52.913 53.050 -0.036 0.000 0.940 280 N CB 1.380 39.838 38.487 -0.048 0.000 1.128 280 N HN 0.488 nan 8.380 nan 0.000 0.503 281 T N -1.444 113.056 114.554 -0.089 0.000 2.916 281 T HA 0.387 4.735 4.350 -0.002 0.000 0.292 281 T C -0.632 173.896 174.700 -0.286 0.000 1.055 281 T CA -0.941 61.016 62.100 -0.239 0.000 1.009 281 T CB 2.440 71.187 68.868 -0.202 0.000 1.118 281 T HN 0.312 nan 8.240 nan 0.000 0.497 282 E N 0.810 120.740 120.200 -0.449 0.000 2.166 282 E HA 0.278 4.627 4.350 -0.002 0.000 0.275 282 E C -0.978 175.366 176.600 -0.427 0.000 0.941 282 E CA -0.820 55.390 56.400 -0.316 0.000 0.784 282 E CB 0.717 30.259 29.700 -0.264 0.000 1.115 282 E HN 0.689 nan 8.360 nan 0.000 0.399 283 H N 1.864 120.940 119.070 0.008 0.000 2.505 283 H HA 0.439 4.995 4.556 -0.001 0.000 0.338 283 H C -0.812 174.583 175.328 0.110 0.000 1.057 283 H CA -0.760 55.355 56.048 0.111 0.000 1.202 283 H CB 1.837 31.747 29.762 0.248 0.000 1.466 283 H HN 0.517 nan 8.280 nan 0.000 0.499 284 A N 3.747 126.701 122.820 0.223 0.000 2.274 284 A HA 0.398 4.716 4.320 -0.002 0.000 0.309 284 A C -1.388 176.375 177.584 0.298 0.000 1.226 284 A CA -0.483 51.664 52.037 0.183 0.000 0.853 284 A CB 0.311 19.368 19.000 0.095 0.000 1.146 284 A HN 0.721 nan 8.150 nan 0.000 0.518 285 Y N 2.272 122.647 120.300 0.125 0.000 2.344 285 Y HA 0.384 4.933 4.550 -0.001 0.000 0.328 285 Y C 0.428 176.384 175.900 0.093 0.000 1.067 285 Y CA -0.028 58.163 58.100 0.152 0.000 1.247 285 Y CB 0.445 39.040 38.460 0.225 0.000 1.113 285 Y HN 1.121 nan 8.280 nan 0.000 0.465 286 E N 1.361 121.489 120.200 -0.120 0.000 3.213 286 E HA -0.404 3.945 4.350 -0.002 0.000 0.374 286 E C -0.092 176.519 176.600 0.018 0.000 1.500 286 E CA 1.517 57.881 56.400 -0.061 0.000 1.497 286 E CB -0.825 28.831 29.700 -0.072 0.000 1.692 286 E HN 0.737 nan 8.360 nan 0.000 0.494 287 N N 1.851 120.577 118.700 0.042 0.000 2.336 287 N HA 0.060 4.799 4.740 -0.002 0.000 0.189 287 N C -0.451 175.081 175.510 0.035 0.000 1.113 287 N CA 0.432 53.500 53.050 0.029 0.000 0.858 287 N CB 0.281 38.782 38.487 0.023 0.000 0.970 287 N HN 0.164 nan 8.380 nan 0.000 0.471 288 K N 1.003 121.446 120.400 0.072 0.000 2.110 288 K HA 0.376 4.694 4.320 -0.002 0.000 0.263 288 K C -0.050 176.568 176.600 0.030 0.000 0.975 288 K CA -0.533 55.778 56.287 0.041 0.000 0.895 288 K CB 1.390 33.914 32.500 0.040 0.000 1.060 288 K HN -0.262 nan 8.250 nan 0.000 0.448 289 R N 2.781 123.269 120.500 -0.020 0.000 2.473 289 R HA 0.409 4.748 4.340 -0.002 0.000 0.303 289 R C -0.743 175.516 176.300 -0.069 0.000 1.002 289 R CA -0.455 55.630 56.100 -0.026 0.000 0.884 289 R CB 0.610 30.888 30.300 -0.036 0.000 1.173 289 R HN 0.614 nan 8.270 nan 0.000 0.464 290 I N 2.037 122.561 120.570 -0.076 0.000 2.354 290 I HA 0.289 4.458 4.170 -0.002 0.000 0.292 290 I C 0.185 176.289 176.117 -0.021 0.000 0.989 290 I CA -0.501 60.723 61.300 -0.128 0.000 1.188 290 I CB 2.112 39.895 38.000 -0.363 0.000 1.342 290 I HN 0.229 nan 8.210 nan 0.000 0.457 291 T N 5.919 120.443 114.554 -0.052 0.000 2.767 291 T HA 0.472 4.821 4.350 -0.002 0.000 0.284 291 T C -0.175 174.502 174.700 -0.037 0.000 0.973 291 T CA -0.422 61.656 62.100 -0.037 0.000 0.996 291 T CB 1.432 70.259 68.868 -0.068 0.000 0.927 291 T HN 0.195 nan 8.240 nan 0.000 0.456 292 V N 3.463 123.374 119.914 -0.006 0.000 2.540 292 V HA 0.422 4.541 4.120 -0.002 0.000 0.302 292 V C 0.023 176.093 176.094 -0.040 0.000 1.035 292 V CA -0.934 61.323 62.300 -0.072 0.000 0.873 292 V CB 1.819 33.521 31.823 -0.202 0.000 0.992 292 V HN 0.866 nan 8.190 nan 0.000 0.428 293 E N 3.440 123.614 120.200 -0.044 0.000 2.134 293 E HA 0.602 4.951 4.350 -0.002 0.000 0.278 293 E C 0.178 176.776 176.600 -0.005 0.000 0.959 293 E CA 0.463 56.851 56.400 -0.020 0.000 0.783 293 E CB 1.225 30.912 29.700 -0.021 0.000 1.095 293 E HN 1.156 nan 8.360 nan 0.000 0.399 294 G N 2.385 111.196 108.800 0.018 0.000 2.699 294 G HA2 0.307 4.266 3.960 -0.002 0.000 0.686 294 G HA3 0.307 4.266 3.960 -0.002 0.000 0.686 294 G C 0.195 175.137 174.900 0.071 0.000 1.301 294 G CA -0.514 44.606 45.100 0.034 0.000 0.816 294 G HN 1.370 nan 8.290 nan 0.000 0.595 295 G N -0.479 108.378 108.800 0.095 0.000 2.721 295 G HA2 0.341 4.300 3.960 -0.002 0.000 0.686 295 G HA3 0.341 4.300 3.960 -0.002 0.000 0.686 295 G C -0.195 174.806 174.900 0.168 0.000 1.236 295 G CA 0.216 45.396 45.100 0.135 0.000 0.786 295 G HN 1.558 nan 8.290 nan 0.000 0.616 296 M N 2.265 121.984 119.600 0.198 0.000 2.108 296 M HA 0.316 4.795 4.480 -0.002 0.000 0.354 296 M C -1.868 174.548 176.300 0.194 0.000 1.229 296 M CA -2.091 53.336 55.300 0.212 0.000 1.081 296 M CB 0.779 33.535 32.600 0.260 0.000 1.606 296 M HN 0.312 nan 8.290 nan 0.000 0.467 297 P HA 0.017 nan 4.420 nan 0.000 0.268 297 P C -0.487 176.914 177.300 0.169 0.000 1.208 297 P CA -0.018 63.209 63.100 0.212 0.000 0.777 297 P CB 0.540 32.376 31.700 0.226 0.000 0.875 298 S N 1.582 117.371 115.700 0.149 0.000 2.489 298 S HA 0.458 4.927 4.470 -0.002 0.000 0.277 298 S C 1.245 175.920 174.600 0.124 0.000 1.230 298 S CA 0.557 58.832 58.200 0.125 0.000 1.053 298 S CB -1.027 62.229 63.200 0.094 0.000 0.955 298 S HN 0.850 nan 8.310 nan 0.000 0.488 299 G N 3.067 111.938 108.800 0.119 0.000 2.179 299 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.260 299 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.260 299 G C 0.660 175.617 174.900 0.095 0.000 0.977 299 G CA 0.094 45.256 45.100 0.103 0.000 0.641 299 G HN 1.594 nan 8.290 nan 0.000 0.533 300 C N 0.118 119.480 119.300 0.104 0.000 2.758 300 C HA 0.733 5.192 4.460 -0.002 0.000 0.371 300 C C 1.659 176.708 174.990 0.098 0.000 1.342 300 C CA 0.007 59.078 59.018 0.089 0.000 2.257 300 C CB 0.649 28.445 27.740 0.092 0.000 2.621 300 C HN 1.271 nan 8.230 nan 0.000 0.730 301 S N 1.078 116.836 115.700 0.096 0.000 2.549 301 S HA 0.397 4.866 4.470 -0.002 0.000 0.286 301 S C 1.077 175.738 174.600 0.102 0.000 1.314 301 S CA 0.812 59.069 58.200 0.095 0.000 1.062 301 S CB -0.238 63.011 63.200 0.082 0.000 0.865 301 S HN 2.742 nan 8.310 nan 0.000 0.498 302 A N 3.101 125.994 122.820 0.121 0.000 2.887 302 A HA -0.185 4.134 4.320 -0.002 0.000 0.257 302 A C 1.642 179.322 177.584 0.159 0.000 1.372 302 A CA 1.666 53.792 52.037 0.148 0.000 0.879 302 A CB -3.011 16.077 19.000 0.146 0.000 1.082 302 A HN 1.176 nan 8.150 nan 0.000 0.703 303 T N -0.779 113.866 114.554 0.150 0.000 2.684 303 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 303 T C 2.001 176.805 174.700 0.173 0.000 1.036 303 T CA 2.755 64.953 62.100 0.164 0.000 1.148 303 T CB -0.298 68.665 68.868 0.158 0.000 0.863 303 T HN 0.863 nan 8.240 nan 0.000 0.436 304 S N 0.617 116.410 115.700 0.155 0.000 2.368 304 S HA 0.039 4.508 4.470 -0.002 0.000 0.225 304 S C 1.963 176.607 174.600 0.074 0.000 1.030 304 S CA 1.343 59.608 58.200 0.107 0.000 0.999 304 S CB -0.388 62.832 63.200 0.032 0.000 0.844 304 S HN 0.518 nan 8.310 nan 0.000 0.459 305 I N 1.198 121.838 120.570 0.117 0.000 2.226 305 I HA -0.182 3.986 4.170 -0.002 0.000 0.245 305 I C 2.016 178.261 176.117 0.213 0.000 1.100 305 I CA 1.204 62.597 61.300 0.154 0.000 1.374 305 I CB -0.359 37.760 38.000 0.199 0.000 1.057 305 I HN 0.260 nan 8.210 nan 0.000 0.413 306 I N 0.589 121.296 120.570 0.229 0.000 2.179 306 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 306 I C 2.245 178.429 176.117 0.112 0.000 1.088 306 I CA 1.324 62.758 61.300 0.225 0.000 1.357 306 I CB -0.582 37.561 38.000 0.238 0.000 1.051 306 I HN 0.306 nan 8.210 nan 0.000 0.409 307 N N 0.348 119.139 118.700 0.151 0.000 2.166 307 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 307 N C 1.836 177.489 175.510 0.239 0.000 1.019 307 N CA 1.789 54.984 53.050 0.242 0.000 0.856 307 N CB -0.297 38.445 38.487 0.424 0.000 0.993 307 N HN 0.350 nan 8.380 nan 0.000 0.426 308 T N 2.190 116.836 114.554 0.153 0.000 2.777 308 T HA -0.008 4.340 4.350 -0.002 0.000 0.266 308 T C 2.007 176.728 174.700 0.035 0.000 1.040 308 T CA 0.414 62.574 62.100 0.101 0.000 1.141 308 T CB 0.056 68.960 68.868 0.060 0.000 0.868 308 T HN 0.095 nan 8.240 nan 0.000 0.444 309 I N 1.227 121.827 120.570 0.051 0.000 2.179 309 I HA -0.090 4.078 4.170 -0.002 0.000 0.242 309 I C 2.357 178.334 176.117 -0.233 0.000 1.088 309 I CA 1.295 62.586 61.300 -0.015 0.000 1.357 309 I CB -1.296 36.806 38.000 0.170 0.000 1.051 309 I HN 0.274 nan 8.210 nan 0.000 0.409 310 L N 0.174 121.252 121.223 -0.241 0.000 2.079 310 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 310 L C 2.275 178.780 176.870 -0.609 0.000 1.081 310 L CA 1.583 56.097 54.840 -0.544 0.000 0.752 310 L CB -0.715 40.858 42.059 -0.809 0.000 0.896 310 L HN 0.377 nan 8.230 nan 0.000 0.433 311 N N -0.259 118.368 118.700 -0.122 0.000 2.120 311 N HA -0.208 4.531 4.740 -0.002 0.000 0.188 311 N C 1.746 177.297 175.510 0.067 0.000 1.024 311 N CA 1.009 54.146 53.050 0.146 0.000 0.852 311 N CB 0.093 38.681 38.487 0.168 0.000 1.003 311 N HN 0.322 nan 8.380 nan 0.000 0.424 312 N N 0.648 119.257 118.700 -0.151 0.000 2.120 312 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 312 N C 1.764 177.119 175.510 -0.259 0.000 1.024 312 N CA 1.019 53.903 53.050 -0.275 0.000 0.852 312 N CB -0.088 37.900 38.487 -0.831 0.000 1.003 312 N HN 0.343 nan 8.380 nan 0.000 0.424 313 I N 0.349 120.698 120.570 -0.368 0.000 2.315 313 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 313 I C 1.893 178.037 176.117 0.045 0.000 1.117 313 I CA 0.748 61.898 61.300 -0.251 0.000 1.404 313 I CB -0.318 37.430 38.000 -0.421 0.000 1.071 313 I HN 0.060 nan 8.210 nan 0.000 0.419 314 Y N 0.715 121.062 120.300 0.079 0.000 2.165 314 Y HA -0.188 4.361 4.550 -0.001 0.000 0.286 314 Y C 2.668 178.603 175.900 0.059 0.000 1.155 314 Y CA 0.784 58.985 58.100 0.168 0.000 1.164 314 Y CB -1.305 37.404 38.460 0.415 0.000 0.978 314 Y HN -0.041 nan 8.280 nan 0.000 0.513 315 V N -0.302 119.791 119.914 0.299 0.000 2.343 315 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 315 V C 2.404 178.431 176.094 -0.111 0.000 1.051 315 V CA 1.518 63.879 62.300 0.102 0.000 1.036 315 V CB -0.967 30.911 31.823 0.092 0.000 0.654 315 V HN 0.294 nan 8.190 nan 0.000 0.451 316 L N -0.432 120.797 121.223 0.009 0.000 2.046 316 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 316 L C 2.316 179.183 176.870 -0.005 0.000 1.077 316 L CA 2.166 57.033 54.840 0.045 0.000 0.747 316 L CB -0.966 41.178 42.059 0.142 0.000 0.896 316 L HN 0.491 nan 8.230 nan 0.000 0.432 317 Y N 0.189 120.427 120.300 -0.104 0.000 2.097 317 Y HA -0.244 4.305 4.550 -0.003 0.000 0.282 317 Y C 2.377 178.146 175.900 -0.218 0.000 1.152 317 Y CA 2.193 60.230 58.100 -0.105 0.000 1.136 317 Y CB -0.663 37.811 38.460 0.024 0.000 0.975 317 Y HN 0.224 nan 8.280 nan 0.000 0.498 318 A N 0.572 123.247 122.820 -0.241 0.000 1.902 318 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 318 A C 2.318 179.603 177.584 -0.499 0.000 1.181 318 A CA 1.921 53.649 52.037 -0.516 0.000 0.623 318 A CB -1.215 17.228 19.000 -0.927 0.000 0.818 318 A HN 0.589 nan 8.150 nan 0.000 0.443 319 L N -1.321 119.682 121.223 -0.367 0.000 2.083 319 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 319 L C 2.831 179.606 176.870 -0.159 0.000 1.083 319 L CA 1.355 56.062 54.840 -0.222 0.000 0.752 319 L CB -0.381 41.538 42.059 -0.234 0.000 0.899 319 L HN 0.348 nan 8.230 nan 0.000 0.433 320 R N -0.634 119.731 120.500 -0.224 0.000 2.153 320 R HA -0.086 4.253 4.340 -0.002 0.000 0.218 320 R C 2.306 178.410 176.300 -0.326 0.000 1.072 320 R CA 0.555 56.532 56.100 -0.204 0.000 0.990 320 R CB -0.106 30.100 30.300 -0.157 0.000 0.889 320 R HN 0.234 nan 8.270 nan 0.000 0.452 321 R N -0.644 119.536 120.500 -0.535 0.000 2.189 321 R HA -0.122 4.217 4.340 -0.002 0.000 0.218 321 R C 1.524 177.414 176.300 -0.684 0.000 1.074 321 R CA 1.257 56.981 56.100 -0.627 0.000 0.991 321 R CB 0.055 29.868 30.300 -0.812 0.000 0.883 321 R HN 0.241 nan 8.270 nan 0.000 0.457 322 H N -1.725 116.828 119.070 -0.863 0.000 2.460 322 H HA 0.192 4.747 4.556 -0.002 0.000 0.297 322 H C -0.593 174.366 175.328 -0.615 0.000 1.023 322 H CA 0.628 56.196 56.048 -0.800 0.000 1.321 322 H CB 0.364 29.573 29.762 -0.922 0.000 1.455 322 H HN -0.013 nan 8.280 nan 0.000 0.539 323 Y N -0.052 120.084 120.300 -0.275 0.000 2.528 323 Y HA 0.569 5.118 4.550 -0.001 0.000 0.335 323 Y C 0.540 176.319 175.900 -0.201 0.000 1.093 323 Y CA -0.505 57.450 58.100 -0.242 0.000 1.134 323 Y CB 1.070 39.421 38.460 -0.182 0.000 1.253 323 Y HN 0.191 nan 8.280 nan 0.000 0.478 324 E N -0.404 119.808 120.200 0.020 0.000 2.214 324 E HA 0.509 4.858 4.350 -0.002 0.000 0.274 324 E C 0.789 177.368 176.600 -0.035 0.000 0.977 324 E CA -0.757 55.624 56.400 -0.031 0.000 0.827 324 E CB 1.035 30.710 29.700 -0.041 0.000 1.130 324 E HN 1.287 nan 8.360 nan 0.000 0.394 325 G N -0.112 108.664 108.800 -0.039 0.000 2.143 325 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.248 325 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.248 325 G C 0.471 175.338 174.900 -0.055 0.000 0.991 325 G CA 0.224 45.297 45.100 -0.044 0.000 0.689 325 G HN 1.257 nan 8.290 nan 0.000 0.522 326 V N 0.906 120.794 119.914 -0.043 0.000 2.555 326 V HA 0.565 4.684 4.120 -0.002 0.000 0.286 326 V C 0.369 176.480 176.094 0.028 0.000 1.044 326 V CA 0.002 62.290 62.300 -0.020 0.000 1.026 326 V CB 1.497 33.320 31.823 -0.001 0.000 0.981 326 V HN 0.373 nan 8.190 nan 0.000 0.480 327 E N 2.773 123.006 120.200 0.055 0.000 2.445 327 E HA 0.434 4.783 4.350 -0.002 0.000 0.273 327 E C 0.764 177.383 176.600 0.032 0.000 0.961 327 E CA -0.882 55.546 56.400 0.047 0.000 0.807 327 E CB 1.810 31.520 29.700 0.017 0.000 1.362 327 E HN 0.352 nan 8.360 nan 0.000 0.453 328 L N 0.811 122.015 121.223 -0.032 0.000 2.187 328 L HA -0.185 4.154 4.340 -0.002 0.000 0.213 328 L C 1.468 178.134 176.870 -0.340 0.000 1.100 328 L CA 1.470 56.194 54.840 -0.193 0.000 0.765 328 L CB -0.312 41.691 42.059 -0.092 0.000 0.904 328 L HN 0.501 nan 8.230 nan 0.000 0.437 329 D N -2.358 117.955 120.400 -0.146 0.000 2.340 329 D HA -0.074 4.565 4.640 -0.002 0.000 0.220 329 D C 1.558 177.865 176.300 0.011 0.000 1.039 329 D CA 0.452 54.404 54.000 -0.080 0.000 0.866 329 D CB -0.105 40.691 40.800 -0.006 0.000 0.913 329 D HN 0.138 nan 8.370 nan 0.000 0.523 330 T N -0.222 114.347 114.554 0.025 0.000 2.951 330 T HA -0.015 4.334 4.350 -0.002 0.000 0.268 330 T C 0.254 175.181 174.700 0.378 0.000 1.073 330 T CA 0.997 63.240 62.100 0.240 0.000 1.134 330 T CB -0.210 68.775 68.868 0.195 0.000 0.884 330 T HN 0.479 nan 8.240 nan 0.000 0.479 331 Y N -1.414 118.983 120.300 0.162 0.000 2.829 331 Y HA 0.739 5.288 4.550 -0.001 0.000 0.322 331 Y C -0.648 175.283 175.900 0.053 0.000 1.357 331 Y CA -1.635 56.551 58.100 0.143 0.000 1.081 331 Y CB 1.182 39.740 38.460 0.164 0.000 1.339 331 Y HN -0.231 nan 8.280 nan 0.000 0.469 332 T N 1.880 116.446 114.554 0.021 0.000 2.900 332 T HA 0.786 5.135 4.350 -0.002 0.000 0.303 332 T C -1.224 173.587 174.700 0.186 0.000 1.142 332 T CA -0.567 61.479 62.100 -0.091 0.000 1.007 332 T CB 1.037 69.697 68.868 -0.347 0.000 1.156 332 T HN 1.102 nan 8.240 nan 0.000 0.490 333 M N 2.559 122.278 119.600 0.198 0.000 2.833 333 M HA 0.816 5.295 4.480 -0.002 0.000 0.270 333 M C -2.255 174.167 176.300 0.203 0.000 1.209 333 M CA -1.053 54.436 55.300 0.315 0.000 0.826 333 M CB 1.927 34.714 32.600 0.313 0.000 1.657 333 M HN 0.526 nan 8.290 nan 0.000 0.492 334 I N 1.692 122.310 120.570 0.080 0.000 2.692 334 I HA 0.817 4.986 4.170 -0.002 0.000 0.293 334 I C -1.348 174.702 176.117 -0.112 0.000 1.200 334 I CA 0.343 61.578 61.300 -0.108 0.000 1.036 334 I CB 2.516 40.281 38.000 -0.392 0.000 1.258 334 I HN 0.995 nan 8.210 nan 0.000 0.421 335 S N 5.219 120.993 115.700 0.122 0.000 2.607 335 S HA 0.677 5.145 4.470 -0.002 0.000 0.273 335 S C -1.516 173.349 174.600 0.442 0.000 1.148 335 S CA -0.644 57.756 58.200 0.333 0.000 0.833 335 S CB 1.582 64.902 63.200 0.200 0.000 1.130 335 S HN 0.626 nan 8.310 nan 0.000 0.470 336 Y N 0.960 121.443 120.300 0.306 0.000 2.400 336 Y HA 0.519 5.068 4.550 -0.002 0.000 0.335 336 Y C 0.796 176.748 175.900 0.088 0.000 1.066 336 Y CA 0.535 58.727 58.100 0.155 0.000 1.285 336 Y CB 0.593 39.056 38.460 0.005 0.000 1.103 336 Y HN 1.563 nan 8.280 nan 0.000 0.490 337 G N 4.204 113.129 108.800 0.209 0.000 2.561 337 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.289 337 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.289 337 G C 0.742 175.660 174.900 0.031 0.000 1.169 337 G CA 0.714 45.947 45.100 0.221 0.000 0.980 337 G HN 0.764 nan 8.290 nan 0.000 0.550 338 D N 1.165 121.491 120.400 -0.124 0.000 2.323 338 D HA 0.075 4.714 4.640 -0.002 0.000 0.209 338 D C 0.566 176.770 176.300 -0.160 0.000 0.973 338 D CA 0.822 54.427 54.000 -0.657 0.000 0.874 338 D CB -0.266 40.250 40.800 -0.473 0.000 0.930 338 D HN 0.355 nan 8.370 nan 0.000 0.521 339 D N 0.434 120.863 120.400 0.048 0.000 2.389 339 D HA 0.338 4.977 4.640 -0.002 0.000 0.247 339 D C -0.343 176.169 176.300 0.353 0.000 1.128 339 D CA -0.117 53.991 54.000 0.181 0.000 0.884 339 D CB 0.912 41.764 40.800 0.086 0.000 1.194 339 D HN 0.126 nan 8.370 nan 0.000 0.441 340 I N 2.302 123.068 120.570 0.325 0.000 2.842 340 I HA 0.314 4.483 4.170 -0.002 0.000 0.297 340 I C -1.910 174.195 176.117 -0.021 0.000 1.380 340 I CA -0.569 60.843 61.300 0.186 0.000 1.018 340 I CB 2.086 40.182 38.000 0.160 0.000 1.311 340 I HN 0.084 nan 8.210 nan 0.000 0.439 341 V N 6.822 126.577 119.914 -0.265 0.000 2.525 341 V HA 0.687 4.806 4.120 -0.002 0.000 0.299 341 V C -0.710 175.243 176.094 -0.235 0.000 1.034 341 V CA -0.616 61.427 62.300 -0.429 0.000 0.863 341 V CB 1.691 32.919 31.823 -0.993 0.000 0.999 341 V HN 0.571 nan 8.190 nan 0.000 0.423 342 V N 3.131 123.027 119.914 -0.029 0.000 2.769 342 V HA 1.005 5.124 4.120 -0.002 0.000 0.312 342 V C 0.136 176.443 176.094 0.357 0.000 1.061 342 V CA -0.400 62.048 62.300 0.248 0.000 0.931 342 V CB 1.937 33.946 31.823 0.310 0.000 1.010 342 V HN 1.080 nan 8.190 nan 0.000 0.433 343 A N 2.175 125.229 122.820 0.390 0.000 2.587 343 A HA 0.973 5.292 4.320 -0.002 0.000 0.293 343 A C -0.703 177.009 177.584 0.212 0.000 1.087 343 A CA -0.374 51.780 52.037 0.195 0.000 0.692 343 A CB 2.220 21.193 19.000 -0.045 0.000 1.291 343 A HN 1.116 nan 8.150 nan 0.000 0.407 344 S N -0.785 115.082 115.700 0.279 0.000 2.597 344 S HA 0.422 4.891 4.470 -0.002 0.000 0.274 344 S C -1.041 173.768 174.600 0.349 0.000 1.132 344 S CA -0.315 58.141 58.200 0.427 0.000 0.835 344 S CB 1.266 64.835 63.200 0.615 0.000 1.092 344 S HN 0.586 nan 8.310 nan 0.000 0.457 345 D N 0.717 121.265 120.400 0.247 0.000 2.333 345 D HA 0.139 4.778 4.640 -0.002 0.000 0.208 345 D C -0.196 176.100 176.300 -0.007 0.000 0.984 345 D CA 0.856 54.871 54.000 0.025 0.000 0.873 345 D CB 0.035 40.743 40.800 -0.154 0.000 0.935 345 D HN 0.475 nan 8.370 nan 0.000 0.521 346 Y N 1.516 121.920 120.300 0.173 0.000 2.346 346 Y HA 0.082 4.631 4.550 -0.002 0.000 0.330 346 Y C 0.881 176.913 175.900 0.219 0.000 1.178 346 Y CA -0.375 57.805 58.100 0.133 0.000 1.331 346 Y CB 0.584 39.082 38.460 0.063 0.000 1.253 346 Y HN -0.254 nan 8.280 nan 0.000 0.529 347 D N 3.994 124.601 120.400 0.344 0.000 2.688 347 D HA 0.123 4.762 4.640 -0.002 0.000 0.228 347 D C -0.204 176.318 176.300 0.369 0.000 1.116 347 D CA 0.156 54.367 54.000 0.352 0.000 1.023 347 D CB -0.281 40.668 40.800 0.250 0.000 1.100 347 D HN 0.374 nan 8.370 nan 0.000 0.487 348 L N 0.878 122.367 121.223 0.443 0.000 2.490 348 L HA 0.010 4.349 4.340 -0.002 0.000 0.274 348 L C 1.048 178.067 176.870 0.249 0.000 1.201 348 L CA 0.223 55.184 54.840 0.202 0.000 0.869 348 L CB 0.468 42.503 42.059 -0.040 0.000 1.123 348 L HN 0.044 nan 8.230 nan 0.000 0.484 349 D N 2.435 122.963 120.400 0.213 0.000 2.479 349 D HA 0.096 4.735 4.640 -0.002 0.000 0.218 349 D C 0.668 176.891 176.300 -0.128 0.000 1.131 349 D CA -0.201 53.874 54.000 0.125 0.000 0.916 349 D CB 0.492 41.377 40.800 0.142 0.000 1.022 349 D HN 0.275 nan 8.370 nan 0.000 0.515 350 F N 1.587 121.312 119.950 -0.374 0.000 2.234 350 F HA -0.083 4.442 4.527 -0.003 0.000 0.299 350 F C 2.242 177.745 175.800 -0.495 0.000 1.087 350 F CA 0.725 58.301 58.000 -0.706 0.000 1.340 350 F CB 0.138 38.285 39.000 -1.421 0.000 1.031 350 F HN 0.347 nan 8.300 nan 0.000 0.500 351 E N 0.440 120.651 120.200 0.019 0.000 2.110 351 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 351 E C 2.158 178.740 176.600 -0.031 0.000 0.988 351 E CA 1.307 57.793 56.400 0.142 0.000 0.804 351 E CB -0.348 29.461 29.700 0.182 0.000 0.745 351 E HN 0.248 nan 8.360 nan 0.000 0.458 352 A N -0.047 122.683 122.820 -0.150 0.000 2.066 352 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 352 A C 2.028 179.392 177.584 -0.365 0.000 1.157 352 A CA 0.700 52.561 52.037 -0.293 0.000 0.670 352 A CB -0.415 18.304 19.000 -0.468 0.000 0.804 352 A HN 0.313 nan 8.150 nan 0.000 0.453 353 L N -0.873 120.164 121.223 -0.310 0.000 2.478 353 L HA -0.096 4.243 4.340 -0.002 0.000 0.223 353 L C 2.192 179.110 176.870 0.080 0.000 1.140 353 L CA 0.656 55.422 54.840 -0.123 0.000 0.842 353 L CB -0.420 41.472 42.059 -0.278 0.000 0.953 353 L HN 0.368 nan 8.230 nan 0.000 0.452 354 K N 0.749 121.149 120.400 0.000 0.000 2.020 354 K HA -0.182 4.137 4.320 -0.002 0.000 0.212 354 K C -0.381 176.242 176.600 0.038 0.000 1.050 354 K CA 1.779 58.105 56.287 0.066 0.000 0.929 354 K CB -1.214 31.311 32.500 0.041 0.000 0.714 354 K HN 0.316 nan 8.250 nan 0.000 0.443 355 P HA -0.158 nan 4.420 nan 0.000 0.220 355 P C 0.682 177.871 177.300 -0.186 0.000 1.148 355 P CA 1.608 64.595 63.100 -0.187 0.000 0.803 355 P CB -0.069 31.444 31.700 -0.311 0.000 0.782 356 H N -1.760 117.297 119.070 -0.023 0.000 2.395 356 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 356 H C 1.807 177.125 175.328 -0.017 0.000 1.070 356 H CA 0.925 56.933 56.048 -0.067 0.000 1.356 356 H CB -0.685 28.948 29.762 -0.216 0.000 1.401 356 H HN 0.071 nan 8.280 nan 0.000 0.524 357 F N 1.004 121.012 119.950 0.096 0.000 2.259 357 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 357 F C 2.178 177.981 175.800 0.006 0.000 1.088 357 F CA 0.787 58.824 58.000 0.062 0.000 1.358 357 F CB 0.121 39.158 39.000 0.063 0.000 1.040 357 F HN -0.057 nan 8.300 nan 0.000 0.505 358 K N 0.273 120.773 120.400 0.167 0.000 2.209 358 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 358 K C 2.166 178.781 176.600 0.026 0.000 1.048 358 K CA 1.391 57.721 56.287 0.073 0.000 0.940 358 K CB -0.772 31.749 32.500 0.034 0.000 0.729 358 K HN 0.330 nan 8.250 nan 0.000 0.451 359 S N 0.168 115.893 115.700 0.042 0.000 2.507 359 S HA -0.024 4.444 4.470 -0.002 0.000 0.235 359 S C 1.726 176.299 174.600 -0.045 0.000 0.988 359 S CA 0.540 58.761 58.200 0.035 0.000 0.944 359 S CB -0.216 63.059 63.200 0.125 0.000 0.762 359 S HN 0.220 nan 8.310 nan 0.000 0.526 360 L N 0.386 121.540 121.223 -0.115 0.000 2.640 360 L HA 0.404 4.743 4.340 -0.002 0.000 0.230 360 L C 1.739 178.480 176.870 -0.216 0.000 1.123 360 L CA 0.301 54.962 54.840 -0.299 0.000 0.900 360 L CB -0.146 41.575 42.059 -0.562 0.000 1.146 360 L HN 0.533 nan 8.230 nan 0.000 0.484 361 G N -0.271 108.467 108.800 -0.103 0.000 2.141 361 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.242 361 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.242 361 G C 0.129 175.011 174.900 -0.031 0.000 0.982 361 G CA -0.260 44.801 45.100 -0.065 0.000 0.662 361 G HN 0.292 nan 8.290 nan 0.000 0.527 362 Q N 0.402 120.211 119.800 0.015 0.000 2.274 362 Q HA 0.602 4.941 4.340 -0.002 0.000 0.260 362 Q C -0.544 175.579 176.000 0.205 0.000 0.974 362 Q CA -0.120 55.773 55.803 0.151 0.000 0.876 362 Q CB 1.831 30.734 28.738 0.276 0.000 1.297 362 Q HN 0.191 nan 8.270 nan 0.000 0.446 363 T N 3.324 117.998 114.554 0.200 0.000 2.788 363 T HA 0.546 4.895 4.350 -0.002 0.000 0.296 363 T C 0.352 175.087 174.700 0.059 0.000 1.009 363 T CA -0.488 61.681 62.100 0.115 0.000 0.949 363 T CB 0.009 68.922 68.868 0.075 0.000 0.946 363 T HN 0.485 nan 8.240 nan 0.000 0.453 364 I N 1.318 121.852 120.570 -0.061 0.000 2.525 364 I HA 0.915 5.084 4.170 -0.002 0.000 0.301 364 I C -0.043 176.073 176.117 -0.002 0.000 0.992 364 I CA -0.666 60.506 61.300 -0.213 0.000 1.162 364 I CB 2.116 39.767 38.000 -0.582 0.000 1.332 364 I HN 0.588 nan 8.210 nan 0.000 0.458 365 T N 1.528 116.076 114.554 -0.011 0.000 2.868 365 T HA 0.573 4.922 4.350 -0.002 0.000 0.306 365 T C -3.063 171.415 174.700 -0.369 0.000 1.224 365 T CA -1.709 60.305 62.100 -0.142 0.000 1.012 365 T CB 1.712 70.491 68.868 -0.147 0.000 1.221 365 T HN 0.580 nan 8.240 nan 0.000 0.499 366 P HA 0.278 nan 4.420 nan 0.000 0.271 366 P C 0.849 177.956 177.300 -0.322 0.000 1.216 366 P CA -0.249 62.351 63.100 -0.834 0.000 0.776 366 P CB 0.749 31.834 31.700 -1.024 0.000 0.881 367 A N 2.700 125.420 122.820 -0.167 0.000 1.972 367 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 367 A C 1.149 178.690 177.584 -0.071 0.000 1.169 367 A CA 1.313 53.300 52.037 -0.084 0.000 0.635 367 A CB -0.887 18.094 19.000 -0.031 0.000 0.810 367 A HN 0.549 nan 8.150 nan 0.000 0.446 368 D N -0.033 120.318 120.400 -0.082 0.000 2.352 368 D HA 0.189 4.827 4.640 -0.002 0.000 0.245 368 D C 0.695 176.947 176.300 -0.079 0.000 1.224 368 D CA 0.020 54.000 54.000 -0.034 0.000 0.879 368 D CB 0.629 41.448 40.800 0.033 0.000 1.057 368 D HN 0.285 nan 8.370 nan 0.000 0.491 369 K N 0.975 121.343 120.400 -0.055 0.000 2.439 369 K HA -0.053 4.266 4.320 -0.002 0.000 0.197 369 K C 1.279 177.851 176.600 -0.047 0.000 1.041 369 K CA 0.364 56.612 56.287 -0.065 0.000 0.970 369 K CB 0.103 32.577 32.500 -0.045 0.000 0.773 369 K HN 0.331 nan 8.250 nan 0.000 0.479 370 S N 0.654 116.342 115.700 -0.020 0.000 3.048 370 S HA 0.070 4.539 4.470 -0.002 0.000 0.254 370 S C -0.173 174.421 174.600 -0.011 0.000 1.084 370 S CA 0.273 58.469 58.200 -0.005 0.000 1.195 370 S CB -0.868 62.342 63.200 0.018 0.000 0.870 370 S HN 0.279 nan 8.310 nan 0.000 0.483 371 D N -1.182 119.191 120.400 -0.045 0.000 2.301 371 D HA 0.548 5.186 4.640 -0.002 0.000 0.187 371 D C -0.154 176.085 176.300 -0.102 0.000 1.264 371 D CA -0.273 53.694 54.000 -0.055 0.000 0.849 371 D CB -0.312 40.457 40.800 -0.052 0.000 1.828 371 D HN 0.388 nan 8.370 nan 0.000 0.526 372 K N 0.058 120.416 120.400 -0.071 0.000 2.836 372 K HA 0.609 4.928 4.320 -0.002 0.000 0.236 372 K C 0.933 177.482 176.600 -0.085 0.000 1.015 372 K CA 0.527 56.767 56.287 -0.080 0.000 1.194 372 K CB 0.031 32.506 32.500 -0.043 0.000 1.002 372 K HN 1.936 nan 8.250 nan 0.000 0.479 373 G N -0.603 108.121 108.800 -0.127 0.000 2.616 373 G HA2 0.496 4.455 3.960 -0.002 0.000 0.294 373 G HA3 0.496 4.455 3.960 -0.002 0.000 0.294 373 G C -1.112 173.717 174.900 -0.118 0.000 1.489 373 G CA -0.906 44.146 45.100 -0.079 0.000 0.836 373 G HN 0.138 nan 8.290 nan 0.000 0.527 374 F N 0.177 120.140 119.950 0.022 0.000 2.450 374 F HA 0.528 5.053 4.527 -0.002 0.000 0.339 374 F C 1.212 177.066 175.800 0.091 0.000 1.146 374 F CA 0.167 58.194 58.000 0.045 0.000 1.267 374 F CB 1.549 40.602 39.000 0.087 0.000 1.178 374 F HN 0.414 nan 8.300 nan 0.000 0.585 375 V N 0.704 120.775 119.914 0.261 0.000 3.160 375 V HA 0.671 4.790 4.120 -0.002 0.000 0.310 375 V C -0.811 175.420 176.094 0.227 0.000 1.181 375 V CA -1.296 61.125 62.300 0.202 0.000 1.047 375 V CB 1.740 33.627 31.823 0.105 0.000 1.068 375 V HN 0.648 nan 8.190 nan 0.000 0.441 376 L N 1.054 122.399 121.223 0.202 0.000 2.416 376 L HA 0.777 5.116 4.340 -0.002 0.000 0.263 376 L C 1.607 178.514 176.870 0.061 0.000 1.065 376 L CA 0.189 55.105 54.840 0.127 0.000 0.798 376 L CB 1.169 43.331 42.059 0.172 0.000 1.267 376 L HN 1.245 nan 8.230 nan 0.000 0.467 377 G N -0.954 107.827 108.800 -0.032 0.000 2.253 377 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.251 377 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.251 377 G C 0.197 175.093 174.900 -0.008 0.000 0.998 377 G CA -0.090 45.004 45.100 -0.009 0.000 0.621 377 G HN 0.640 nan 8.290 nan 0.000 0.524 378 H N 1.478 120.424 119.070 -0.206 0.000 2.852 378 H HA 0.532 5.087 4.556 -0.002 0.000 0.362 378 H C 1.108 176.315 175.328 -0.202 0.000 1.122 378 H CA 0.962 56.900 56.048 -0.182 0.000 1.419 378 H CB 1.063 30.702 29.762 -0.205 0.000 1.401 378 H HN 0.641 nan 8.280 nan 0.000 0.609 379 S N 1.180 116.839 115.700 -0.068 0.000 2.751 379 S HA 0.262 4.731 4.470 -0.002 0.000 0.310 379 S C 1.222 175.766 174.600 -0.093 0.000 1.128 379 S CA -0.822 57.332 58.200 -0.076 0.000 0.931 379 S CB 0.861 64.037 63.200 -0.041 0.000 1.177 379 S HN 0.672 nan 8.310 nan 0.000 0.530 380 I N 1.091 121.581 120.570 -0.132 0.000 2.567 380 I HA -0.124 4.045 4.170 -0.002 0.000 0.257 380 I C 2.034 178.086 176.117 -0.109 0.000 1.184 380 I CA 1.783 62.911 61.300 -0.287 0.000 1.451 380 I CB -0.346 37.366 38.000 -0.480 0.000 1.089 380 I HN 0.956 nan 8.210 nan 0.000 0.441 381 T N -3.410 111.174 114.554 0.051 0.000 3.194 381 T HA 0.047 4.396 4.350 -0.002 0.000 0.251 381 T C 0.955 175.773 174.700 0.196 0.000 1.132 381 T CA 0.303 62.530 62.100 0.212 0.000 1.028 381 T CB -0.265 68.729 68.868 0.210 0.000 0.976 381 T HN 0.335 nan 8.240 nan 0.000 0.535 382 D N 1.165 121.628 120.400 0.106 0.000 2.449 382 D HA 0.170 4.809 4.640 -0.002 0.000 0.210 382 D C 1.043 177.427 176.300 0.139 0.000 1.094 382 D CA 0.110 54.168 54.000 0.096 0.000 0.846 382 D CB 1.060 41.825 40.800 -0.058 0.000 1.003 382 D HN 0.529 nan 8.370 nan 0.000 0.504 383 V N -0.668 119.314 119.914 0.113 0.000 3.134 383 V HA 0.693 4.812 4.120 -0.002 0.000 0.313 383 V C 0.092 176.219 176.094 0.055 0.000 1.069 383 V CA -0.258 62.085 62.300 0.071 0.000 1.048 383 V CB 1.721 33.533 31.823 -0.019 0.000 1.119 383 V HN -0.167 nan 8.190 nan 0.000 0.461 384 T N 3.289 117.844 114.554 0.002 0.000 2.848 384 T HA 0.664 5.013 4.350 -0.002 0.000 0.285 384 T C -1.318 173.496 174.700 0.190 0.000 0.995 384 T CA 0.076 62.132 62.100 -0.073 0.000 0.970 384 T CB 1.082 69.818 68.868 -0.220 0.000 0.976 384 T HN 0.755 nan 8.240 nan 0.000 0.441 385 F N 4.187 124.189 119.950 0.087 0.000 2.557 385 F HA 0.498 5.024 4.527 -0.002 0.000 0.316 385 F C 0.015 175.936 175.800 0.202 0.000 1.141 385 F CA -1.634 56.456 58.000 0.150 0.000 0.922 385 F CB 0.789 39.913 39.000 0.206 0.000 1.194 385 F HN 0.554 nan 8.300 nan 0.000 0.443 386 L N 6.584 127.571 121.223 -0.392 0.000 3.717 386 L HA -0.349 3.990 4.340 -0.002 0.000 0.414 386 L C 0.637 177.386 176.870 -0.201 0.000 1.228 386 L CA 0.602 55.210 54.840 -0.387 0.000 0.918 386 L CB -1.224 40.573 42.059 -0.436 0.000 1.865 386 L HN 0.815 nan 8.230 nan 0.000 0.922 387 K N -2.100 118.230 120.400 -0.118 0.000 3.274 387 K HA -0.166 4.153 4.320 -0.002 0.000 0.300 387 K C 0.361 176.922 176.600 -0.065 0.000 1.230 387 K CA 1.515 57.754 56.287 -0.080 0.000 0.884 387 K CB -0.879 31.564 32.500 -0.095 0.000 1.242 387 K HN 0.657 nan 8.250 nan 0.000 0.467 388 R N -0.174 120.297 120.500 -0.048 0.000 2.740 388 R HA 0.471 4.810 4.340 -0.002 0.000 0.282 388 R C -0.236 176.085 176.300 0.036 0.000 0.969 388 R CA -0.860 55.212 56.100 -0.047 0.000 0.918 388 R CB 1.248 31.377 30.300 -0.285 0.000 1.175 388 R HN 0.082 nan 8.270 nan 0.000 0.464 389 H N 0.338 119.383 119.070 -0.043 0.000 2.517 389 H HA 0.349 4.903 4.556 -0.002 0.000 0.346 389 H C -0.818 174.566 175.328 0.094 0.000 1.222 389 H CA -0.235 55.852 56.048 0.065 0.000 1.314 389 H CB 0.762 30.494 29.762 -0.049 0.000 1.609 389 H HN 0.349 nan 8.280 nan 0.000 0.571 390 F N 1.221 121.438 119.950 0.445 0.000 2.308 390 F HA 0.275 4.801 4.527 -0.002 0.000 0.370 390 F C 0.221 176.392 175.800 0.618 0.000 1.100 390 F CA -0.223 58.053 58.000 0.460 0.000 1.108 390 F CB 0.343 39.411 39.000 0.115 0.000 1.293 390 F HN 0.393 nan 8.300 nan 0.000 0.478 391 H N 2.560 121.921 119.070 0.486 0.000 2.569 391 H HA 0.408 4.963 4.556 -0.002 0.000 0.357 391 H C -0.554 174.944 175.328 0.282 0.000 1.153 391 H CA -1.462 54.770 56.048 0.306 0.000 1.193 391 H CB 2.281 32.112 29.762 0.115 0.000 1.602 391 H HN 0.411 nan 8.280 nan 0.000 0.523 392 M N 2.542 122.265 119.600 0.205 0.000 2.162 392 M HA 0.071 4.550 4.480 -0.002 0.000 0.356 392 M C -0.721 175.507 176.300 -0.121 0.000 1.303 392 M CA -0.303 54.992 55.300 -0.009 0.000 1.116 392 M CB 0.298 32.871 32.600 -0.045 0.000 1.632 392 M HN 0.497 nan 8.290 nan 0.000 0.469 393 D N 3.329 123.757 120.400 0.047 0.000 2.336 393 D HA 0.090 4.729 4.640 -0.002 0.000 0.249 393 D C 0.176 176.538 176.300 0.103 0.000 1.213 393 D CA 0.349 54.401 54.000 0.086 0.000 0.870 393 D CB 0.232 41.281 40.800 0.414 0.000 1.076 393 D HN 0.696 nan 8.370 nan 0.000 0.483 394 Y N 2.234 122.604 120.300 0.117 0.000 2.274 394 Y HA -0.076 4.473 4.550 -0.002 0.000 0.290 394 Y C 2.433 178.367 175.900 0.057 0.000 1.145 394 Y CA 0.276 58.410 58.100 0.057 0.000 1.203 394 Y CB 0.220 38.701 38.460 0.036 0.000 0.984 394 Y HN 0.591 nan 8.280 nan 0.000 0.533 395 G N -0.546 108.412 108.800 0.264 0.000 2.422 395 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 395 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 395 G C 1.606 176.590 174.900 0.141 0.000 1.140 395 G CA 1.628 46.858 45.100 0.216 0.000 0.775 395 G HN 0.457 nan 8.290 nan 0.000 0.545 396 T N -4.743 109.873 114.554 0.103 0.000 2.955 396 T HA 0.403 4.752 4.350 -0.002 0.000 0.251 396 T C 1.853 176.263 174.700 -0.484 0.000 1.002 396 T CA 0.949 62.917 62.100 -0.220 0.000 0.970 396 T CB 0.474 69.185 68.868 -0.262 0.000 1.091 396 T HN 1.343 nan 8.240 nan 0.000 0.495 397 G N 1.264 109.949 108.800 -0.191 0.000 2.179 397 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.260 397 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.260 397 G C -0.220 174.591 174.900 -0.148 0.000 0.977 397 G CA -0.021 44.970 45.100 -0.182 0.000 0.641 397 G HN 0.506 nan 8.290 nan 0.000 0.533 398 F N -0.006 120.001 119.950 0.094 0.000 2.377 398 F HA 0.725 5.250 4.527 -0.002 0.000 0.328 398 F C 0.790 176.722 175.800 0.219 0.000 1.094 398 F CA -1.974 56.108 58.000 0.135 0.000 1.093 398 F CB 0.424 39.510 39.000 0.143 0.000 1.214 398 F HN 0.026 nan 8.300 nan 0.000 0.518 399 Y N 1.372 122.012 120.300 0.565 0.000 2.346 399 Y HA 0.357 4.906 4.550 -0.002 0.000 0.330 399 Y C 0.325 176.545 175.900 0.534 0.000 1.178 399 Y CA -0.348 58.056 58.100 0.506 0.000 1.331 399 Y CB 0.771 39.544 38.460 0.522 0.000 1.253 399 Y HN 0.417 nan 8.280 nan 0.000 0.529 400 K N 3.306 123.998 120.400 0.486 0.000 2.426 400 K HA 0.545 4.864 4.320 -0.002 0.000 0.251 400 K C -3.348 173.120 176.600 -0.220 0.000 0.941 400 K CA -2.302 53.963 56.287 -0.036 0.000 0.808 400 K CB 2.528 34.745 32.500 -0.472 0.000 1.265 400 K HN 0.187 nan 8.250 nan 0.000 0.432 401 P HA 0.072 nan 4.420 nan 0.000 0.280 401 P C -0.561 176.393 177.300 -0.577 0.000 1.300 401 P CA -0.377 62.104 63.100 -1.031 0.000 0.785 401 P CB 0.917 31.644 31.700 -1.623 0.000 0.874 402 V N 5.922 125.613 119.914 -0.372 0.000 2.398 402 V HA 0.353 4.472 4.120 -0.002 0.000 0.286 402 V C 0.794 176.780 176.094 -0.180 0.000 1.026 402 V CA -0.462 61.664 62.300 -0.289 0.000 0.868 402 V CB 1.353 32.864 31.823 -0.519 0.000 0.982 402 V HN 0.517 nan 8.190 nan 0.000 0.443 403 M N 3.307 122.831 119.600 -0.126 0.000 2.478 403 M HA 0.627 5.106 4.480 -0.002 0.000 0.327 403 M C 0.436 176.693 176.300 -0.072 0.000 1.187 403 M CA -0.467 54.791 55.300 -0.070 0.000 1.022 403 M CB 1.739 34.282 32.600 -0.096 0.000 1.629 403 M HN 0.725 nan 8.290 nan 0.000 0.461 404 A N 1.487 124.289 122.820 -0.029 0.000 2.511 404 A HA 0.176 4.494 4.320 -0.002 0.000 0.242 404 A C 0.948 178.475 177.584 -0.094 0.000 1.069 404 A CA -0.160 51.845 52.037 -0.053 0.000 0.763 404 A CB 0.156 19.164 19.000 0.013 0.000 1.001 404 A HN 0.957 nan 8.150 nan 0.000 0.498 405 S N 1.316 116.950 115.700 -0.110 0.000 2.399 405 S HA -0.101 4.368 4.470 -0.002 0.000 0.231 405 S C 1.920 176.392 174.600 -0.213 0.000 1.022 405 S CA 1.185 59.286 58.200 -0.166 0.000 0.983 405 S CB -0.118 62.989 63.200 -0.154 0.000 0.803 405 S HN 0.697 nan 8.310 nan 0.000 0.480 406 K N 1.144 121.461 120.400 -0.139 0.000 2.148 406 K HA 0.021 4.340 4.320 -0.002 0.000 0.204 406 K C 2.146 178.636 176.600 -0.184 0.000 1.050 406 K CA 1.110 57.325 56.287 -0.120 0.000 0.942 406 K CB -0.973 31.530 32.500 0.004 0.000 0.724 406 K HN 0.345 nan 8.250 nan 0.000 0.446 407 T N 2.085 116.539 114.554 -0.167 0.000 2.770 407 T HA -0.016 4.333 4.350 -0.002 0.000 0.263 407 T C 2.073 176.610 174.700 -0.272 0.000 1.039 407 T CA 0.811 62.773 62.100 -0.231 0.000 1.142 407 T CB -0.145 68.645 68.868 -0.130 0.000 0.868 407 T HN 0.077 nan 8.240 nan 0.000 0.435 408 L N 0.815 121.895 121.223 -0.238 0.000 2.046 408 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 408 L C 2.749 179.428 176.870 -0.318 0.000 1.077 408 L CA 1.442 56.131 54.840 -0.252 0.000 0.747 408 L CB -0.618 41.297 42.059 -0.240 0.000 0.896 408 L HN 0.338 nan 8.230 nan 0.000 0.432 409 E N 0.203 120.141 120.200 -0.436 0.000 2.085 409 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 409 E C 2.307 178.782 176.600 -0.208 0.000 0.994 409 E CA 1.223 57.279 56.400 -0.575 0.000 0.801 409 E CB -0.211 29.003 29.700 -0.811 0.000 0.743 409 E HN 0.525 nan 8.360 nan 0.000 0.453 410 A N 1.280 123.934 122.820 -0.276 0.000 1.902 410 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 410 A C 2.194 179.728 177.584 -0.084 0.000 1.181 410 A CA 1.062 52.937 52.037 -0.271 0.000 0.623 410 A CB -0.575 17.837 19.000 -0.979 0.000 0.818 410 A HN 0.132 nan 8.150 nan 0.000 0.443 411 I N -0.386 120.091 120.570 -0.154 0.000 2.226 411 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 411 I C 2.145 178.270 176.117 0.014 0.000 1.100 411 I CA 1.129 62.388 61.300 -0.069 0.000 1.374 411 I CB -0.290 37.639 38.000 -0.118 0.000 1.057 411 I HN 0.263 nan 8.210 nan 0.000 0.413 412 L N -0.253 120.969 121.223 -0.000 0.000 2.376 412 L HA -0.083 4.256 4.340 -0.002 0.000 0.219 412 L C 2.300 179.301 176.870 0.219 0.000 1.133 412 L CA 0.604 55.498 54.840 0.090 0.000 0.816 412 L CB -0.338 41.790 42.059 0.115 0.000 0.933 412 L HN 0.137 nan 8.230 nan 0.000 0.449 413 S N -0.826 114.969 115.700 0.159 0.000 2.522 413 S HA 0.130 4.599 4.470 -0.002 0.000 0.227 413 S C 0.094 174.503 174.600 -0.317 0.000 0.986 413 S CA 0.542 58.722 58.200 -0.033 0.000 0.929 413 S CB 0.001 63.135 63.200 -0.109 0.000 0.769 413 S HN 0.123 nan 8.310 nan 0.000 0.529 414 F N -0.117 119.904 119.950 0.119 0.000 2.613 414 F HA 0.767 5.293 4.527 -0.002 0.000 0.314 414 F C -0.123 175.702 175.800 0.042 0.000 1.075 414 F CA -1.064 56.984 58.000 0.080 0.000 0.945 414 F CB 1.704 40.747 39.000 0.071 0.000 1.310 414 F HN -0.097 nan 8.300 nan 0.000 0.467 415 A N 1.238 124.194 122.820 0.226 0.000 2.590 415 A HA 0.677 4.996 4.320 -0.002 0.000 0.294 415 A C -1.446 176.193 177.584 0.092 0.000 1.046 415 A CA -1.061 51.044 52.037 0.113 0.000 0.684 415 A CB 1.352 20.382 19.000 0.050 0.000 1.279 415 A HN 0.753 nan 8.150 nan 0.000 0.415 416 R N 0.509 121.044 120.500 0.059 0.000 2.438 416 R HA 0.540 4.879 4.340 -0.002 0.000 0.287 416 R C 0.910 177.238 176.300 0.046 0.000 1.077 416 R CA 0.122 56.253 56.100 0.051 0.000 1.034 416 R CB 0.480 30.803 30.300 0.038 0.000 0.993 416 R HN 0.983 nan 8.270 nan 0.000 0.459 417 R N 1.441 121.971 120.500 0.050 0.000 2.523 417 R HA 0.118 4.457 4.340 -0.002 0.000 0.281 417 R C 1.260 177.589 176.300 0.047 0.000 0.969 417 R CA 0.760 56.892 56.100 0.052 0.000 1.093 417 R CB -1.129 29.200 30.300 0.049 0.000 0.917 417 R HN 0.994 nan 8.270 nan 0.000 0.408 418 G N 0.498 109.333 108.800 0.059 0.000 2.179 418 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 418 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 418 G C 0.967 175.890 174.900 0.039 0.000 0.977 418 G CA 1.488 46.622 45.100 0.057 0.000 0.641 418 G HN 2.076 nan 8.290 nan 0.000 0.533 419 T N -2.059 112.505 114.554 0.017 0.000 3.040 419 T HA 0.497 4.846 4.350 -0.002 0.000 0.266 419 T C 2.168 176.826 174.700 -0.070 0.000 1.005 419 T CA 0.636 62.728 62.100 -0.014 0.000 0.906 419 T CB 0.017 68.878 68.868 -0.011 0.000 1.082 419 T HN 0.293 nan 8.240 nan 0.000 0.531 420 I N 1.352 121.858 120.570 -0.107 0.000 2.118 420 I HA -0.226 3.943 4.170 -0.002 0.000 0.241 420 I C 2.842 178.703 176.117 -0.426 0.000 1.070 420 I CA 1.763 62.882 61.300 -0.302 0.000 1.327 420 I CB -0.401 37.331 38.000 -0.447 0.000 1.034 420 I HN 0.305 nan 8.210 nan 0.000 0.405 421 Q N 1.244 120.858 119.800 -0.310 0.000 2.061 421 Q HA -0.283 4.056 4.340 -0.002 0.000 0.204 421 Q C 2.045 177.968 176.000 -0.127 0.000 0.984 421 Q CA 2.081 57.779 55.803 -0.174 0.000 0.846 421 Q CB -0.290 28.500 28.738 0.085 0.000 0.902 421 Q HN 0.481 nan 8.270 nan 0.000 0.421 422 E N -0.414 119.735 120.200 -0.084 0.000 2.106 422 E HA -0.213 4.135 4.350 -0.002 0.000 0.192 422 E C 1.822 178.369 176.600 -0.088 0.000 0.984 422 E CA 1.077 57.439 56.400 -0.065 0.000 0.806 422 E CB -0.071 29.606 29.700 -0.038 0.000 0.750 422 E HN 0.332 nan 8.360 nan 0.000 0.458 423 K N 0.430 120.759 120.400 -0.118 0.000 2.097 423 K HA -0.131 4.187 4.320 -0.002 0.000 0.206 423 K C 2.190 178.707 176.600 -0.138 0.000 1.049 423 K CA 0.923 57.139 56.287 -0.119 0.000 0.933 423 K CB -0.035 32.389 32.500 -0.126 0.000 0.717 423 K HN 0.143 nan 8.250 nan 0.000 0.442 424 L N 0.738 121.833 121.223 -0.214 0.000 2.046 424 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 424 L C 2.352 179.167 176.870 -0.092 0.000 1.077 424 L CA 1.143 55.875 54.840 -0.179 0.000 0.747 424 L CB -0.351 41.511 42.059 -0.329 0.000 0.896 424 L HN 0.224 nan 8.230 nan 0.000 0.432 425 I N -1.086 119.418 120.570 -0.110 0.000 2.286 425 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 425 I C 2.814 178.895 176.117 -0.059 0.000 1.115 425 I CA 1.195 62.441 61.300 -0.091 0.000 1.392 425 I CB -0.256 37.703 38.000 -0.068 0.000 1.065 425 I HN 0.218 nan 8.210 nan 0.000 0.418 426 S N 0.568 116.238 115.700 -0.050 0.000 2.345 426 S HA -0.122 4.346 4.470 -0.002 0.000 0.220 426 S C 2.098 176.690 174.600 -0.014 0.000 1.031 426 S CA 1.367 59.544 58.200 -0.037 0.000 0.996 426 S CB -0.240 62.933 63.200 -0.044 0.000 0.882 426 S HN 0.218 nan 8.310 nan 0.000 0.445 427 V N 2.512 122.431 119.914 0.009 0.000 2.594 427 V HA -0.118 4.001 4.120 -0.002 0.000 0.253 427 V C 2.817 179.027 176.094 0.193 0.000 1.069 427 V CA 1.568 63.905 62.300 0.061 0.000 1.082 427 V CB -1.435 30.409 31.823 0.034 0.000 0.680 427 V HN 0.606 nan 8.190 nan 0.000 0.469 428 A N 0.862 123.795 122.820 0.188 0.000 1.940 428 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 428 A C 2.428 180.079 177.584 0.111 0.000 1.176 428 A CA 1.928 54.045 52.037 0.134 0.000 0.631 428 A CB -1.151 17.747 19.000 -0.170 0.000 0.814 428 A HN 0.536 nan 8.150 nan 0.000 0.446 429 G N -0.498 108.304 108.800 0.004 0.000 2.448 429 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.219 429 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.219 429 G C 1.471 176.310 174.900 -0.101 0.000 1.127 429 G CA 1.037 46.095 45.100 -0.070 0.000 0.766 429 G HN 0.464 nan 8.290 nan 0.000 0.552 430 L N 0.035 121.240 121.223 -0.030 0.000 2.202 430 L HA 0.199 4.538 4.340 -0.002 0.000 0.205 430 L C 3.173 180.039 176.870 -0.006 0.000 1.083 430 L CA 0.757 55.579 54.840 -0.031 0.000 0.790 430 L CB -0.177 41.856 42.059 -0.043 0.000 0.942 430 L HN 0.244 nan 8.230 nan 0.000 0.452 431 A N -0.507 122.370 122.820 0.095 0.000 2.067 431 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 431 A C 2.331 180.076 177.584 0.268 0.000 1.156 431 A CA 0.956 53.118 52.037 0.209 0.000 0.683 431 A CB -0.591 18.634 19.000 0.376 0.000 0.808 431 A HN 0.160 nan 8.150 nan 0.000 0.455 432 V N 0.213 120.167 119.914 0.066 0.000 2.453 432 V HA -0.324 3.795 4.120 -0.002 0.000 0.252 432 V C 2.088 178.086 176.094 -0.162 0.000 1.068 432 V CA 2.709 64.894 62.300 -0.190 0.000 1.070 432 V CB -0.932 30.542 31.823 -0.582 0.000 0.664 432 V HN 0.812 nan 8.190 nan 0.000 0.461 433 H N -0.784 118.226 119.070 -0.100 0.000 2.545 433 H HA 0.015 4.570 4.556 -0.002 0.000 0.282 433 H C 2.250 177.542 175.328 -0.060 0.000 1.020 433 H CA 0.960 56.899 56.048 -0.183 0.000 1.243 433 H CB 0.042 29.605 29.762 -0.333 0.000 1.377 433 H HN 0.431 nan 8.280 nan 0.000 0.581 434 S N -0.055 115.705 115.700 0.101 0.000 2.562 434 S HA 0.198 4.667 4.470 -0.002 0.000 0.221 434 S C 0.957 175.609 174.600 0.086 0.000 0.975 434 S CA 0.418 58.665 58.200 0.078 0.000 0.918 434 S CB 0.203 63.442 63.200 0.065 0.000 0.772 434 S HN 0.790 nan 8.310 nan 0.000 0.531 435 G N 1.390 110.266 108.800 0.126 0.000 2.662 435 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.686 435 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.686 435 G C -2.612 172.181 174.900 -0.179 0.000 1.271 435 G CA -0.778 44.330 45.100 0.014 0.000 0.816 435 G HN 0.039 nan 8.290 nan 0.000 0.608 436 P HA -0.061 nan 4.420 nan 0.000 0.214 436 P C 1.374 178.534 177.300 -0.233 0.000 1.163 436 P CA 1.829 64.438 63.100 -0.818 0.000 0.889 436 P CB 0.077 31.329 31.700 -0.747 0.000 0.790 437 D N -0.667 119.651 120.400 -0.137 0.000 2.097 437 D HA -0.178 4.461 4.640 -0.002 0.000 0.195 437 D C 1.981 178.295 176.300 0.023 0.000 0.989 437 D CA 1.264 55.241 54.000 -0.038 0.000 0.827 437 D CB -0.584 40.195 40.800 -0.035 0.000 0.966 437 D HN 0.202 nan 8.370 nan 0.000 0.456 438 E N -0.249 119.970 120.200 0.032 0.000 2.152 438 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 438 E C 1.975 178.644 176.600 0.115 0.000 0.983 438 E CA 0.510 56.938 56.400 0.048 0.000 0.818 438 E CB -0.334 29.382 29.700 0.027 0.000 0.758 438 E HN 0.330 nan 8.360 nan 0.000 0.467 439 Y N 0.949 121.285 120.300 0.060 0.000 2.145 439 Y HA -0.195 4.354 4.550 -0.002 0.000 0.286 439 Y C 2.412 178.469 175.900 0.261 0.000 1.145 439 Y CA 2.304 60.523 58.100 0.199 0.000 1.148 439 Y CB -0.150 38.446 38.460 0.227 0.000 0.981 439 Y HN -0.053 nan 8.280 nan 0.000 0.507 440 R N 0.334 120.991 120.500 0.261 0.000 2.073 440 R HA -0.219 4.120 4.340 -0.002 0.000 0.234 440 R C 2.594 178.973 176.300 0.131 0.000 1.134 440 R CA 1.834 58.044 56.100 0.182 0.000 0.952 440 R CB -0.401 29.978 30.300 0.133 0.000 0.850 440 R HN 0.346 nan 8.270 nan 0.000 0.433 441 R N 0.508 121.068 120.500 0.100 0.000 2.081 441 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 441 R C 2.392 178.773 176.300 0.135 0.000 1.131 441 R CA 1.528 57.687 56.100 0.098 0.000 0.960 441 R CB -0.299 30.042 30.300 0.068 0.000 0.856 441 R HN 0.275 nan 8.270 nan 0.000 0.436 442 L N -0.503 120.746 121.223 0.043 0.000 2.083 442 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 442 L C 1.685 178.508 176.870 -0.078 0.000 1.083 442 L CA 1.290 56.092 54.840 -0.064 0.000 0.752 442 L CB -0.220 41.619 42.059 -0.367 0.000 0.899 442 L HN 0.186 nan 8.230 nan 0.000 0.433 443 F N -0.849 119.143 119.950 0.069 0.000 2.727 443 F HA 0.016 4.542 4.527 -0.002 0.000 0.302 443 F C 2.155 178.077 175.800 0.203 0.000 1.097 443 F CA -0.036 58.067 58.000 0.171 0.000 1.330 443 F CB -0.073 38.871 39.000 -0.093 0.000 1.084 443 F HN -0.022 nan 8.300 nan 0.000 0.578 444 E N 1.902 122.236 120.200 0.223 0.000 2.086 444 E HA -0.203 4.146 4.350 -0.002 0.000 0.200 444 E C -0.652 175.968 176.600 0.034 0.000 1.012 444 E CA 1.859 58.329 56.400 0.117 0.000 0.812 444 E CB -1.293 28.442 29.700 0.058 0.000 0.743 444 E HN 0.166 nan 8.360 nan 0.000 0.453 445 P HA -0.115 nan 4.420 nan 0.000 0.219 445 P C 0.553 177.648 177.300 -0.341 0.000 1.146 445 P CA 1.189 64.071 63.100 -0.363 0.000 0.808 445 P CB -0.088 31.181 31.700 -0.718 0.000 0.779 446 F N -1.975 118.035 119.950 0.100 0.000 2.754 446 F HA 0.097 4.622 4.527 -0.002 0.000 0.297 446 F C 1.297 177.215 175.800 0.198 0.000 1.122 446 F CA 0.014 58.151 58.000 0.227 0.000 1.400 446 F CB -0.646 38.533 39.000 0.298 0.000 1.117 446 F HN -0.228 nan 8.300 nan 0.000 0.587 447 Q N 0.917 120.876 119.800 0.266 0.000 2.286 447 Q HA 0.189 4.528 4.340 -0.002 0.000 0.290 447 Q C 1.432 177.491 176.000 0.098 0.000 1.049 447 Q CA 1.210 57.115 55.803 0.171 0.000 0.923 447 Q CB 0.443 29.251 28.738 0.117 0.000 1.183 447 Q HN 0.597 nan 8.270 nan 0.000 0.383 448 G N 2.145 110.990 108.800 0.074 0.000 2.268 448 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.240 448 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.240 448 G C 0.676 175.547 174.900 -0.048 0.000 1.010 448 G CA 0.421 45.528 45.100 0.012 0.000 0.618 448 G HN 0.528 nan 8.290 nan 0.000 0.516 449 L N -1.300 119.885 121.223 -0.063 0.000 2.470 449 L HA 0.544 4.883 4.340 -0.002 0.000 0.219 449 L C 0.735 177.217 176.870 -0.647 0.000 1.071 449 L CA 0.366 54.996 54.840 -0.351 0.000 0.850 449 L CB 0.131 41.976 42.059 -0.356 0.000 1.040 449 L HN 0.174 nan 8.230 nan 0.000 0.475 450 F N -1.307 118.707 119.950 0.108 0.000 2.664 450 F HA 0.324 4.850 4.527 -0.002 0.000 0.317 450 F C 0.051 175.884 175.800 0.055 0.000 1.108 450 F CA -1.185 56.864 58.000 0.082 0.000 0.957 450 F CB 1.305 40.366 39.000 0.101 0.000 1.365 450 F HN -0.290 nan 8.300 nan 0.000 0.475 451 E N 1.520 121.857 120.200 0.230 0.000 2.223 451 E HA 0.469 4.818 4.350 -0.002 0.000 0.282 451 E C -1.435 175.203 176.600 0.064 0.000 1.046 451 E CA -0.382 56.085 56.400 0.112 0.000 0.857 451 E CB 0.585 30.327 29.700 0.071 0.000 1.055 451 E HN 0.388 nan 8.360 nan 0.000 0.409 452 I N 6.979 127.568 120.570 0.032 0.000 2.362 452 I HA 0.278 4.447 4.170 -0.002 0.000 0.289 452 I C -2.113 173.967 176.117 -0.060 0.000 0.994 452 I CA -2.481 58.768 61.300 -0.084 0.000 1.158 452 I CB 1.196 39.143 38.000 -0.087 0.000 1.315 452 I HN 0.504 nan 8.210 nan 0.000 0.451 453 P HA 0.143 nan 4.420 nan 0.000 0.266 453 P C -0.434 176.892 177.300 0.044 0.000 1.195 453 P CA -0.350 62.733 63.100 -0.029 0.000 0.768 453 P CB 0.331 31.995 31.700 -0.059 0.000 0.838 454 S N 2.004 117.722 115.700 0.031 0.000 2.576 454 S HA 0.014 4.483 4.470 -0.002 0.000 0.276 454 S C 0.959 175.541 174.600 -0.030 0.000 1.339 454 S CA -0.378 57.861 58.200 0.064 0.000 1.039 454 S CB 0.145 63.373 63.200 0.046 0.000 0.902 454 S HN 0.505 nan 8.310 nan 0.000 0.516 455 Y N 3.238 123.431 120.300 -0.178 0.000 2.128 455 Y HA -0.210 4.339 4.550 -0.002 0.000 0.284 455 Y C 2.619 178.380 175.900 -0.231 0.000 1.154 455 Y CA 2.295 60.091 58.100 -0.506 0.000 1.149 455 Y CB -0.455 37.758 38.460 -0.412 0.000 0.976 455 Y HN 0.816 nan 8.280 nan 0.000 0.505 456 R N 1.037 121.524 120.500 -0.021 0.000 2.096 456 R HA -0.210 4.129 4.340 -0.002 0.000 0.240 456 R C 2.524 178.795 176.300 -0.048 0.000 1.139 456 R CA 2.399 58.499 56.100 -0.001 0.000 0.952 456 R CB -1.184 29.160 30.300 0.073 0.000 0.854 456 R HN 0.549 nan 8.270 nan 0.000 0.436 457 S N -0.058 115.606 115.700 -0.059 0.000 2.368 457 S HA -0.115 4.354 4.470 -0.002 0.000 0.225 457 S C 2.121 176.667 174.600 -0.090 0.000 1.030 457 S CA 1.413 59.583 58.200 -0.049 0.000 0.999 457 S CB -0.568 62.610 63.200 -0.037 0.000 0.844 457 S HN 0.390 nan 8.310 nan 0.000 0.459 458 L N -0.752 120.360 121.223 -0.186 0.000 2.156 458 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 458 L C 2.649 179.407 176.870 -0.186 0.000 1.095 458 L CA 1.539 56.251 54.840 -0.212 0.000 0.770 458 L CB -0.632 41.230 42.059 -0.328 0.000 0.914 458 L HN 0.326 nan 8.230 nan 0.000 0.439 459 Y N 0.872 120.932 120.300 -0.400 0.000 2.163 459 Y HA -0.200 4.349 4.550 -0.002 0.000 0.288 459 Y C 2.363 178.282 175.900 0.031 0.000 1.136 459 Y CA 1.420 59.379 58.100 -0.235 0.000 1.147 459 Y CB -0.117 38.106 38.460 -0.395 0.000 0.987 459 Y HN -0.021 nan 8.280 nan 0.000 0.509 460 L N -0.132 121.099 121.223 0.014 0.000 2.083 460 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 460 L C 2.725 179.560 176.870 -0.059 0.000 1.083 460 L CA 1.659 56.489 54.840 -0.017 0.000 0.752 460 L CB -0.563 41.524 42.059 0.047 0.000 0.899 460 L HN 0.163 nan 8.230 nan 0.000 0.433 461 R N -0.369 120.108 120.500 -0.037 0.000 2.091 461 R HA -0.257 4.082 4.340 -0.002 0.000 0.238 461 R C 2.281 178.568 176.300 -0.021 0.000 1.136 461 R CA 2.095 58.177 56.100 -0.029 0.000 0.959 461 R CB -0.459 29.828 30.300 -0.021 0.000 0.856 461 R HN 0.416 nan 8.270 nan 0.000 0.437 462 W N 0.700 121.889 121.300 -0.185 0.000 2.381 462 W HA -0.157 4.502 4.660 -0.002 0.000 0.301 462 W C 1.725 178.144 176.519 -0.167 0.000 1.205 462 W CA 1.299 58.549 57.345 -0.159 0.000 1.285 462 W CB -0.501 28.870 29.460 -0.149 0.000 1.133 462 W HN -0.130 nan 8.180 nan 0.000 0.521 463 V N 1.508 121.120 119.914 -0.504 0.000 2.282 463 V HA -0.389 3.729 4.120 -0.002 0.000 0.249 463 V C 2.176 178.005 176.094 -0.441 0.000 1.057 463 V CA 2.476 64.399 62.300 -0.629 0.000 1.032 463 V CB -1.430 30.177 31.823 -0.360 0.000 0.645 463 V HN 0.391 nan 8.190 nan 0.000 0.447 464 N N 0.312 118.850 118.700 -0.270 0.000 2.244 464 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 464 N C 1.677 177.054 175.510 -0.221 0.000 1.016 464 N CA 1.400 54.337 53.050 -0.188 0.000 0.866 464 N CB -0.261 38.164 38.487 -0.104 0.000 0.980 464 N HN 0.421 nan 8.380 nan 0.000 0.430 465 A N -0.142 122.527 122.820 -0.252 0.000 1.930 465 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 465 A C 2.345 179.749 177.584 -0.299 0.000 1.175 465 A CA 1.519 53.431 52.037 -0.210 0.000 0.627 465 A CB -0.960 17.969 19.000 -0.118 0.000 0.815 465 A HN 0.250 nan 8.150 nan 0.000 0.443 466 V N -2.227 117.366 119.914 -0.535 0.000 2.591 466 V HA 0.028 4.147 4.120 -0.002 0.000 0.249 466 V C 0.672 176.409 176.094 -0.595 0.000 1.053 466 V CA 1.636 63.564 62.300 -0.620 0.000 1.068 466 V CB 0.162 31.382 31.823 -1.006 0.000 0.689 466 V HN 0.703 nan 8.190 nan 0.000 0.462 467 C N -0.047 118.951 119.300 -0.503 0.000 3.140 467 C HA 0.560 5.018 4.460 -0.002 0.000 0.374 467 C C 1.620 176.506 174.990 -0.173 0.000 1.055 467 C CA -0.557 58.262 59.018 -0.332 0.000 1.315 467 C CB 0.132 27.642 27.740 -0.383 0.000 1.732 467 C HN 0.594 nan 8.230 nan 0.000 0.532 468 G N 2.353 111.076 108.800 -0.129 0.000 2.442 468 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.219 468 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.219 468 G C 1.121 175.996 174.900 -0.041 0.000 1.141 468 G CA 1.482 46.535 45.100 -0.078 0.000 0.763 468 G HN 0.802 nan 8.290 nan 0.000 0.554 469 D N 0.893 121.274 120.400 -0.032 0.000 2.144 469 D HA -0.022 4.617 4.640 -0.002 0.000 0.200 469 D C 2.824 179.115 176.300 -0.014 0.000 0.978 469 D CA 1.100 55.094 54.000 -0.010 0.000 0.833 469 D CB -0.245 40.556 40.800 0.003 0.000 0.961 469 D HN 0.322 nan 8.370 nan 0.000 0.470 470 A N 1.294 124.121 122.820 0.011 0.000 1.898 470 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 470 A C 2.356 179.927 177.584 -0.021 0.000 1.181 470 A CA 2.049 54.103 52.037 0.030 0.000 0.620 470 A CB -0.649 18.463 19.000 0.186 0.000 0.819 470 A HN 0.227 nan 8.150 nan 0.000 0.442 471 A N -0.143 122.665 122.820 -0.019 0.000 1.908 471 A HA 0.126 4.445 4.320 -0.002 0.000 0.218 471 A C 2.482 180.094 177.584 0.047 0.000 1.181 471 A CA 2.206 54.240 52.037 -0.005 0.000 0.627 471 A CB -0.940 18.052 19.000 -0.013 0.000 0.818 471 A HN 1.030 nan 8.150 nan 0.000 0.445 472 A N -0.295 122.539 122.820 0.024 0.000 1.897 472 A HA 0.041 4.360 4.320 -0.002 0.000 0.215 472 A C 2.123 179.645 177.584 -0.103 0.000 1.181 472 A CA 1.301 53.366 52.037 0.048 0.000 0.620 472 A CB -0.603 18.421 19.000 0.041 0.000 0.821 472 A HN 0.460 nan 8.150 nan 0.000 0.443 473 L N -0.225 120.848 121.223 -0.251 0.000 2.127 473 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 473 L C 2.189 178.805 176.870 -0.423 0.000 1.089 473 L CA 1.125 55.626 54.840 -0.565 0.000 0.757 473 L CB -0.602 41.278 42.059 -0.300 0.000 0.899 473 L HN 0.327 nan 8.230 nan 0.000 0.434 474 E N -0.713 119.342 120.200 -0.241 0.000 2.463 474 E HA -0.149 4.200 4.350 -0.002 0.000 0.201 474 E C 1.099 177.478 176.600 -0.368 0.000 1.045 474 E CA 0.874 57.116 56.400 -0.263 0.000 0.872 474 E CB -0.154 29.387 29.700 -0.266 0.000 0.797 474 E HN 0.571 nan 8.360 nan 0.000 0.538 475 H N -0.858 118.177 119.070 -0.058 0.000 2.486 475 H HA 0.192 4.746 4.556 -0.002 0.000 0.284 475 H C 0.245 175.668 175.328 0.160 0.000 1.103 475 H CA -0.082 55.990 56.048 0.041 0.000 1.089 475 H CB 0.229 30.020 29.762 0.048 0.000 1.603 475 H HN 0.273 nan 8.280 nan 0.000 0.557 476 H N 0.000 119.111 119.070 0.068 0.000 2.539 476 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 476 H CA 0.000 56.078 56.048 0.050 0.000 1.023 476 H CB 0.000 29.780 29.762 0.030 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496