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 3kna_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 TVEGGIPSGC 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.947 174.900 0.078 0.000 0.946 1 G CA 0.000 45.197 45.100 0.162 0.000 0.502 2 L N 1.011 122.222 121.223 -0.020 0.000 2.319 2 L HA 0.660 5.000 4.340 -0.001 0.000 0.281 2 L C -0.147 176.672 176.870 -0.084 0.000 1.005 2 L CA -0.809 54.013 54.840 -0.029 0.000 0.828 2 L CB 0.993 43.039 42.059 -0.023 0.000 1.227 2 L HN 0.454 nan 8.230 nan 0.000 0.415 3 I N 6.275 126.796 120.570 -0.081 0.000 2.494 3 I HA 0.036 4.205 4.170 -0.001 0.000 0.289 3 I C 1.124 177.195 176.117 -0.077 0.000 1.106 3 I CA 0.040 61.275 61.300 -0.108 0.000 1.369 3 I CB 0.739 38.684 38.000 -0.091 0.000 1.410 3 I HN 0.661 nan 8.210 nan 0.000 0.523 4 V N 0.832 120.697 119.914 -0.081 0.000 3.635 4 V HA 0.364 4.483 4.120 -0.001 0.000 0.266 4 V C 0.093 176.149 176.094 -0.064 0.000 1.316 4 V CA 0.324 62.586 62.300 -0.063 0.000 1.060 4 V CB 0.376 32.165 31.823 -0.057 0.000 0.820 4 V HN 0.721 nan 8.190 nan 0.000 0.447 5 D N -0.248 120.105 120.400 -0.078 0.000 2.931 5 D HA 0.472 5.112 4.640 -0.001 0.000 0.215 5 D C -1.183 175.063 176.300 -0.090 0.000 1.297 5 D CA 0.143 54.098 54.000 -0.075 0.000 0.892 5 D CB 2.248 43.006 40.800 -0.069 0.000 1.642 5 D HN 0.127 nan 8.370 nan 0.000 0.560 6 T N 3.759 118.263 114.554 -0.083 0.000 2.815 6 T HA 0.601 4.951 4.350 -0.001 0.000 0.289 6 T C -0.007 174.651 174.700 -0.069 0.000 1.000 6 T CA -0.598 61.446 62.100 -0.093 0.000 0.958 6 T CB 1.046 69.856 68.868 -0.097 0.000 0.944 6 T HN 0.203 nan 8.240 nan 0.000 0.442 7 R N 1.565 122.025 120.500 -0.067 0.000 2.919 7 R HA 0.623 4.963 4.340 -0.001 0.000 0.260 7 R C -1.229 175.046 176.300 -0.043 0.000 1.067 7 R CA -0.979 55.090 56.100 -0.051 0.000 1.003 7 R CB 1.155 31.425 30.300 -0.051 0.000 1.192 7 R HN 0.382 nan 8.270 nan 0.000 0.488 8 D N 0.971 121.350 120.400 -0.035 0.000 2.400 8 D HA 0.150 4.790 4.640 -0.001 0.000 0.272 8 D C -1.093 175.190 176.300 -0.028 0.000 1.220 8 D CA -0.160 53.824 54.000 -0.028 0.000 0.897 8 D CB 1.553 42.339 40.800 -0.023 0.000 1.134 8 D HN 0.066 nan 8.370 nan 0.000 0.507 9 V N 1.364 121.260 119.914 -0.030 0.000 2.881 9 V HA 0.139 4.259 4.120 -0.001 0.000 0.303 9 V C 0.558 176.636 176.094 -0.026 0.000 1.070 9 V CA -0.185 62.097 62.300 -0.030 0.000 1.074 9 V CB 1.658 33.460 31.823 -0.035 0.000 1.012 9 V HN 0.301 nan 8.190 nan 0.000 0.482 10 E N 4.561 124.746 120.200 -0.024 0.000 2.261 10 E HA 0.259 4.609 4.350 -0.001 0.000 0.308 10 E C -0.479 176.110 176.600 -0.020 0.000 1.400 10 E CA 0.424 56.812 56.400 -0.020 0.000 1.542 10 E CB -0.385 29.305 29.700 -0.017 0.000 1.369 10 E HN 0.713 nan 8.360 nan 0.000 0.493 11 E N 1.259 121.445 120.200 -0.023 0.000 2.367 11 E HA 0.201 4.550 4.350 -0.001 0.000 0.292 11 E C -0.847 175.738 176.600 -0.025 0.000 0.900 11 E CA -0.543 55.845 56.400 -0.020 0.000 0.807 11 E CB 1.102 30.788 29.700 -0.022 0.000 1.337 11 E HN 0.151 nan 8.360 nan 0.000 0.394 12 R N 1.520 122.007 120.500 -0.022 0.000 2.491 12 R HA 0.191 4.530 4.340 -0.001 0.000 0.283 12 R C -0.018 176.263 176.300 -0.032 0.000 1.072 12 R CA -0.052 56.025 56.100 -0.038 0.000 1.048 12 R CB 0.962 31.249 30.300 -0.023 0.000 0.983 12 R HN 0.190 nan 8.270 nan 0.000 0.450 13 V N 4.316 124.185 119.914 -0.075 0.000 2.306 13 V HA 0.018 4.138 4.120 -0.001 0.000 0.286 13 V C 0.129 176.154 176.094 -0.115 0.000 1.404 13 V CA -0.393 61.866 62.300 -0.068 0.000 1.467 13 V CB -0.765 31.020 31.823 -0.063 0.000 1.459 13 V HN 0.736 nan 8.190 nan 0.000 0.518 14 H N 1.764 120.746 119.070 -0.146 0.000 3.223 14 H HA 0.065 4.621 4.556 -0.000 0.000 0.287 14 H C 0.270 175.469 175.328 -0.215 0.000 0.910 14 H CA 0.676 56.626 56.048 -0.162 0.000 1.406 14 H CB 0.572 30.275 29.762 -0.099 0.000 1.377 14 H HN 0.539 nan 8.280 nan 0.000 0.556 15 V N 3.098 122.863 119.914 -0.249 0.000 2.837 15 V HA 0.354 4.474 4.120 -0.001 0.000 0.310 15 V C 0.147 176.199 176.094 -0.069 0.000 1.059 15 V CA -1.324 60.829 62.300 -0.245 0.000 1.004 15 V CB 1.569 33.211 31.823 -0.302 0.000 1.045 15 V HN 0.596 nan 8.190 nan 0.000 0.465 16 M N 4.000 123.545 119.600 -0.092 0.000 2.184 16 M HA 0.499 4.978 4.480 -0.001 0.000 0.351 16 M C 0.482 176.798 176.300 0.027 0.000 1.395 16 M CA 0.562 55.871 55.300 0.014 0.000 1.117 16 M CB 0.057 32.686 32.600 0.047 0.000 1.708 16 M HN 0.595 nan 8.290 nan 0.000 0.468 17 R N 1.924 122.451 120.500 0.045 0.000 2.776 17 R HA 0.340 4.680 4.340 -0.001 0.000 0.391 17 R C -0.416 175.908 176.300 0.039 0.000 1.116 17 R CA -0.435 55.687 56.100 0.036 0.000 1.056 17 R CB 0.657 30.972 30.300 0.026 0.000 1.369 17 R HN 0.293 nan 8.270 nan 0.000 0.590 18 K N 1.040 121.465 120.400 0.042 0.000 2.619 18 K HA 0.154 4.473 4.320 -0.001 0.000 0.251 18 K C -0.921 175.702 176.600 0.038 0.000 0.987 18 K CA -0.301 56.008 56.287 0.037 0.000 0.844 18 K CB 2.066 34.588 32.500 0.037 0.000 1.237 18 K HN 0.018 nan 8.250 nan 0.000 0.447 19 T N 2.049 116.622 114.554 0.031 0.000 2.926 19 T HA 0.167 4.517 4.350 -0.001 0.000 0.307 19 T C 0.976 175.698 174.700 0.037 0.000 1.059 19 T CA 0.486 62.604 62.100 0.029 0.000 1.122 19 T CB 0.414 69.290 68.868 0.014 0.000 0.972 19 T HN 0.518 nan 8.240 nan 0.000 0.545 20 K N 2.808 123.231 120.400 0.040 0.000 2.393 20 K HA 0.249 4.569 4.320 -0.001 0.000 0.193 20 K C 0.245 176.877 176.600 0.052 0.000 1.026 20 K CA 0.095 56.408 56.287 0.044 0.000 1.064 20 K CB 0.209 32.734 32.500 0.042 0.000 0.833 20 K HN 0.509 nan 8.250 nan 0.000 0.521 21 L N 1.432 122.687 121.223 0.053 0.000 2.305 21 L HA 0.308 4.648 4.340 -0.001 0.000 0.281 21 L C -0.166 176.786 176.870 0.137 0.000 1.085 21 L CA -0.628 54.264 54.840 0.087 0.000 0.813 21 L CB 1.257 43.342 42.059 0.043 0.000 1.157 21 L HN -0.014 nan 8.230 nan 0.000 0.436 22 A N 4.965 127.896 122.820 0.184 0.000 2.475 22 A HA 0.831 5.150 4.320 -0.001 0.000 0.301 22 A C -2.702 174.984 177.584 0.169 0.000 1.059 22 A CA -1.709 50.431 52.037 0.171 0.000 0.710 22 A CB 1.544 20.595 19.000 0.086 0.000 1.288 22 A HN 0.395 nan 8.150 nan 0.000 0.408 23 P HA 0.219 nan 4.420 nan 0.000 0.266 23 P C 0.392 177.609 177.300 -0.139 0.000 1.195 23 P CA 0.341 63.255 63.100 -0.310 0.000 0.768 23 P CB 0.683 32.072 31.700 -0.519 0.000 0.838 24 T N -1.625 112.854 114.554 -0.125 0.000 2.893 24 T HA 0.176 4.526 4.350 -0.001 0.000 0.279 24 T C 1.085 175.743 174.700 -0.070 0.000 0.991 24 T CA -0.530 61.574 62.100 0.006 0.000 0.950 24 T CB 0.301 69.272 68.868 0.173 0.000 1.223 24 T HN 0.112 nan 8.240 nan 0.000 0.585 25 V N 0.555 120.403 119.914 -0.111 0.000 2.759 25 V HA 0.075 4.195 4.120 -0.001 0.000 0.256 25 V C 2.557 178.400 176.094 -0.418 0.000 1.080 25 V CA 2.116 64.266 62.300 -0.249 0.000 1.101 25 V CB -1.385 30.273 31.823 -0.276 0.000 0.698 25 V HN 0.998 nan 8.190 nan 0.000 0.477 26 A N -1.383 121.130 122.820 -0.510 0.000 2.067 26 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 26 A C 2.137 179.477 177.584 -0.407 0.000 1.156 26 A CA 1.145 52.818 52.037 -0.606 0.000 0.683 26 A CB -0.876 17.936 19.000 -0.312 0.000 0.808 26 A HN 0.771 nan 8.150 nan 0.000 0.455 27 H N 0.325 119.211 119.070 -0.307 0.000 2.387 27 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 27 H C 2.151 177.354 175.328 -0.208 0.000 1.099 27 H CA 1.845 57.734 56.048 -0.265 0.000 1.315 27 H CB -0.297 29.242 29.762 -0.372 0.000 1.380 27 H HN 0.420 nan 8.280 nan 0.000 0.513 28 G N -0.198 108.533 108.800 -0.115 0.000 2.443 28 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.219 28 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.219 28 G C 1.844 176.614 174.900 -0.216 0.000 1.131 28 G CA 0.841 45.868 45.100 -0.121 0.000 0.775 28 G HN 0.361 nan 8.290 nan 0.000 0.547 29 V N -0.135 119.553 119.914 -0.375 0.000 2.426 29 V HA 0.107 4.226 4.120 -0.001 0.000 0.242 29 V C 2.222 178.124 176.094 -0.320 0.000 1.036 29 V CA 0.927 62.960 62.300 -0.445 0.000 1.044 29 V CB -0.471 30.895 31.823 -0.761 0.000 0.688 29 V HN 0.255 nan 8.190 nan 0.000 0.462 30 F N -0.012 119.842 119.950 -0.159 0.000 2.473 30 F HA 0.246 4.773 4.527 -0.001 0.000 0.294 30 F C 1.176 176.887 175.800 -0.149 0.000 1.103 30 F CA -0.614 57.302 58.000 -0.140 0.000 1.442 30 F CB -1.424 37.494 39.000 -0.137 0.000 1.097 30 F HN 0.196 nan 8.300 nan 0.000 0.547 31 N N 1.066 119.705 118.700 -0.102 0.000 2.650 31 N HA -0.157 4.582 4.740 -0.001 0.000 0.272 31 N C -2.703 172.791 175.510 -0.028 0.000 1.058 31 N CA -0.187 52.763 53.050 -0.166 0.000 0.765 31 N CB -0.852 37.587 38.487 -0.081 0.000 0.902 31 N HN 0.133 nan 8.380 nan 0.000 0.551 32 P HA 0.093 nan 4.420 nan 0.000 0.284 32 P C -0.427 177.056 177.300 0.305 0.000 1.253 32 P CA -0.062 63.185 63.100 0.246 0.000 0.800 32 P CB 0.796 32.690 31.700 0.323 0.000 0.961 33 E N 1.405 121.762 120.200 0.261 0.000 2.651 33 E HA 0.108 4.458 4.350 -0.001 0.000 0.236 33 E C -0.481 176.001 176.600 -0.197 0.000 1.422 33 E CA 0.193 56.595 56.400 0.003 0.000 1.534 33 E CB -0.585 29.034 29.700 -0.135 0.000 1.381 33 E HN 0.388 nan 8.360 nan 0.000 0.435 34 F N -0.420 119.606 119.950 0.126 0.000 2.679 34 F HA 0.749 5.276 4.527 0.000 0.000 0.341 34 F C 0.784 176.653 175.800 0.114 0.000 1.095 34 F CA -0.748 57.318 58.000 0.109 0.000 1.004 34 F CB 2.014 41.096 39.000 0.138 0.000 1.388 34 F HN -0.086 nan 8.300 nan 0.000 0.505 35 G N 0.147 108.995 108.800 0.079 0.000 2.377 35 G HA2 0.449 4.409 3.960 -0.001 0.000 0.297 35 G HA3 0.449 4.409 3.960 -0.001 0.000 0.297 35 G C -3.474 171.227 174.900 -0.332 0.000 1.547 35 G CA -1.085 43.864 45.100 -0.251 0.000 0.833 35 G HN 0.214 nan 8.290 nan 0.000 0.583 36 P HA 0.411 nan 4.420 nan 0.000 0.267 36 P C 0.492 177.722 177.300 -0.116 0.000 1.205 36 P CA 0.313 63.265 63.100 -0.246 0.000 0.765 36 P CB 0.955 32.538 31.700 -0.194 0.000 0.828 37 A N 3.666 126.440 122.820 -0.078 0.000 2.507 37 A HA 0.405 4.725 4.320 -0.001 0.000 0.235 37 A C 0.571 178.136 177.584 -0.031 0.000 1.070 37 A CA 0.107 52.116 52.037 -0.046 0.000 0.768 37 A CB -0.370 18.610 19.000 -0.034 0.000 1.011 37 A HN 0.591 nan 8.150 nan 0.000 0.502 38 A N 1.040 123.845 122.820 -0.025 0.000 2.450 38 A HA 0.495 4.814 4.320 -0.001 0.000 0.255 38 A C 0.646 178.228 177.584 -0.003 0.000 1.096 38 A CA -0.222 51.807 52.037 -0.012 0.000 0.778 38 A CB -0.192 18.800 19.000 -0.012 0.000 1.031 38 A HN 0.877 nan 8.150 nan 0.000 0.494 39 L N 1.794 123.022 121.223 0.009 0.000 2.731 39 L HA 0.214 4.554 4.340 -0.001 0.000 0.240 39 L C 0.950 177.837 176.870 0.028 0.000 1.120 39 L CA 0.340 55.194 54.840 0.022 0.000 0.913 39 L CB 0.308 42.383 42.059 0.027 0.000 1.213 39 L HN 0.639 nan 8.230 nan 0.000 0.515 40 S N -0.848 114.865 115.700 0.021 0.000 2.548 40 S HA 0.344 4.813 4.470 -0.001 0.000 0.286 40 S C 0.582 175.194 174.600 0.020 0.000 1.098 40 S CA -0.677 57.537 58.200 0.022 0.000 0.930 40 S CB 1.308 64.519 63.200 0.018 0.000 1.070 40 S HN 0.058 nan 8.310 nan 0.000 0.480 41 N N 2.421 121.136 118.700 0.024 0.000 2.364 41 N HA -0.016 4.723 4.740 -0.001 0.000 0.183 41 N C 0.408 175.926 175.510 0.013 0.000 1.022 41 N CA 0.921 53.984 53.050 0.020 0.000 0.883 41 N CB -0.009 38.494 38.487 0.027 0.000 0.965 41 N HN 0.595 nan 8.380 nan 0.000 0.438 42 K N 0.863 121.271 120.400 0.013 0.000 2.500 42 K HA 0.065 4.385 4.320 -0.001 0.000 0.206 42 K C -0.208 176.399 176.600 0.011 0.000 1.034 42 K CA -0.224 56.070 56.287 0.011 0.000 1.179 42 K CB 0.323 32.830 32.500 0.011 0.000 0.884 42 K HN 0.017 nan 8.250 nan 0.000 0.493 43 D N 2.306 122.712 120.400 0.010 0.000 2.343 43 D HA 0.025 4.665 4.640 -0.001 0.000 0.255 43 D C -1.336 174.969 176.300 0.008 0.000 1.187 43 D CA -1.998 52.007 54.000 0.009 0.000 0.875 43 D CB 1.466 42.270 40.800 0.007 0.000 1.136 43 D HN 0.005 nan 8.370 nan 0.000 0.469 44 P HA -0.072 nan 4.420 nan 0.000 0.223 44 P C 0.938 178.244 177.300 0.009 0.000 1.151 44 P CA 0.655 63.761 63.100 0.010 0.000 0.787 44 P CB 0.411 32.118 31.700 0.013 0.000 0.788 45 R N -0.836 119.670 120.500 0.010 0.000 2.193 45 R HA 0.131 4.470 4.340 -0.001 0.000 0.213 45 R C 1.212 177.513 176.300 0.002 0.000 1.055 45 R CA 0.046 56.151 56.100 0.009 0.000 0.995 45 R CB -0.465 29.842 30.300 0.011 0.000 0.893 45 R HN 0.249 nan 8.270 nan 0.000 0.459 46 L N 1.884 123.106 121.223 -0.000 0.000 2.467 46 L HA 0.013 4.353 4.340 -0.001 0.000 0.270 46 L C 0.298 177.165 176.870 -0.004 0.000 1.205 46 L CA -0.312 54.525 54.840 -0.005 0.000 0.828 46 L CB 0.188 42.245 42.059 -0.004 0.000 1.101 46 L HN 0.096 nan 8.230 nan 0.000 0.479 47 N N 1.924 120.619 118.700 -0.008 0.000 2.497 47 N HA 0.021 4.760 4.740 -0.001 0.000 0.268 47 N C -0.448 175.059 175.510 -0.005 0.000 1.171 47 N CA -0.306 52.740 53.050 -0.007 0.000 0.948 47 N CB 0.586 39.067 38.487 -0.011 0.000 1.069 47 N HN 0.390 nan 8.380 nan 0.000 0.460 48 E N 0.960 121.158 120.200 -0.003 0.000 2.585 48 E HA 0.106 4.455 4.350 -0.001 0.000 0.252 48 E C 1.237 177.836 176.600 -0.002 0.000 0.981 48 E CA 0.410 56.810 56.400 -0.001 0.000 0.943 48 E CB 0.026 29.726 29.700 -0.000 0.000 0.923 48 E HN 0.849 nan 8.360 nan 0.000 0.486 49 G N 1.900 110.699 108.800 -0.001 0.000 2.307 49 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.210 49 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.210 49 G C 0.270 175.169 174.900 -0.002 0.000 1.005 49 G CA -0.126 44.973 45.100 -0.001 0.000 0.634 49 G HN 0.426 nan 8.290 nan 0.000 0.496 50 V N 2.397 122.309 119.914 -0.004 0.000 2.450 50 V HA 0.375 4.494 4.120 -0.001 0.000 0.281 50 V C 0.870 176.963 176.094 -0.003 0.000 1.019 50 V CA 0.004 62.301 62.300 -0.006 0.000 1.062 50 V CB 1.388 33.205 31.823 -0.011 0.000 0.979 50 V HN 0.326 nan 8.190 nan 0.000 0.477 51 V N 7.309 127.223 119.914 -0.000 0.000 2.353 51 V HA 0.113 4.233 4.120 -0.001 0.000 0.264 51 V C 1.024 177.119 176.094 0.001 0.000 1.049 51 V CA -0.241 62.063 62.300 0.007 0.000 0.896 51 V CB 0.971 32.803 31.823 0.014 0.000 1.025 51 V HN 0.807 nan 8.190 nan 0.000 0.475 52 L N 4.928 126.151 121.223 0.000 0.000 1.997 52 L HA -0.183 4.157 4.340 -0.001 0.000 0.216 52 L C 2.129 178.972 176.870 -0.046 0.000 1.074 52 L CA 2.256 57.084 54.840 -0.020 0.000 0.763 52 L CB -0.432 41.626 42.059 -0.002 0.000 0.890 52 L HN 0.873 nan 8.230 nan 0.000 0.434 53 D N -1.663 118.730 120.400 -0.011 0.000 2.332 53 D HA -0.113 4.527 4.640 -0.001 0.000 0.244 53 D C 1.280 177.609 176.300 0.048 0.000 1.136 53 D CA 0.363 54.337 54.000 -0.045 0.000 0.884 53 D CB -0.113 40.721 40.800 0.056 0.000 0.906 53 D HN 0.597 nan 8.370 nan 0.000 0.520 54 E N -0.355 119.860 120.200 0.026 0.000 2.399 54 E HA 0.040 4.390 4.350 -0.001 0.000 0.205 54 E C 1.848 178.461 176.600 0.022 0.000 0.906 54 E CA 0.005 56.435 56.400 0.049 0.000 0.998 54 E CB 0.857 30.575 29.700 0.029 0.000 1.002 54 E HN 0.059 nan 8.360 nan 0.000 0.501 55 V N 1.625 121.521 119.914 -0.030 0.000 2.591 55 V HA -0.144 3.975 4.120 -0.001 0.000 0.249 55 V C 2.181 178.199 176.094 -0.126 0.000 1.053 55 V CA 1.002 63.265 62.300 -0.060 0.000 1.068 55 V CB -0.249 31.537 31.823 -0.063 0.000 0.689 55 V HN 0.242 nan 8.190 nan 0.000 0.462 56 I N -0.410 120.032 120.570 -0.212 0.000 2.208 56 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 56 I C 1.913 177.710 176.117 -0.533 0.000 1.097 56 I CA 2.080 63.115 61.300 -0.442 0.000 1.363 56 I CB -0.305 37.267 38.000 -0.714 0.000 1.051 56 I HN 0.274 nan 8.210 nan 0.000 0.413 57 F N 0.150 120.021 119.950 -0.132 0.000 2.727 57 F HA 0.035 4.561 4.527 -0.001 0.000 0.302 57 F C 2.466 178.236 175.800 -0.050 0.000 1.097 57 F CA 0.217 58.179 58.000 -0.062 0.000 1.330 57 F CB -0.253 38.743 39.000 -0.007 0.000 1.084 57 F HN 0.020 nan 8.300 nan 0.000 0.578 58 S N 0.709 116.432 115.700 0.038 0.000 2.507 58 S HA -0.216 4.254 4.470 -0.001 0.000 0.235 58 S C 1.877 176.454 174.600 -0.038 0.000 0.988 58 S CA 0.897 59.105 58.200 0.013 0.000 0.944 58 S CB -0.621 62.571 63.200 -0.013 0.000 0.762 58 S HN 0.623 nan 8.310 nan 0.000 0.526 59 K N 0.853 121.171 120.400 -0.137 0.000 2.283 59 K HA -0.077 4.243 4.320 -0.001 0.000 0.202 59 K C -0.054 176.424 176.600 -0.204 0.000 1.048 59 K CA 0.947 57.111 56.287 -0.205 0.000 0.948 59 K CB -0.625 31.687 32.500 -0.312 0.000 0.742 59 K HN 0.531 nan 8.250 nan 0.000 0.458 60 H N 1.739 120.813 119.070 0.006 0.000 3.109 60 H HA 0.176 4.731 4.556 -0.001 0.000 0.266 60 H C -0.412 174.916 175.328 -0.001 0.000 1.334 60 H CA -0.276 55.775 56.048 0.005 0.000 1.456 60 H CB 0.700 30.474 29.762 0.021 0.000 1.587 60 H HN 0.153 nan 8.280 nan 0.000 0.500 61 K N 2.485 122.932 120.400 0.078 0.000 2.498 61 K HA 0.281 4.600 4.320 -0.001 0.000 0.207 61 K C 0.302 176.921 176.600 0.031 0.000 1.033 61 K CA -0.073 56.239 56.287 0.041 0.000 1.138 61 K CB 1.034 33.542 32.500 0.014 0.000 0.860 61 K HN 0.800 nan 8.250 nan 0.000 0.490 62 G N 1.483 110.309 108.800 0.043 0.000 2.371 62 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.663 62 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.663 62 G C -2.087 172.821 174.900 0.014 0.000 1.311 62 G CA -0.964 44.148 45.100 0.019 0.000 0.985 62 G HN 0.142 nan 8.290 nan 0.000 0.566 63 D N 0.176 120.574 120.400 -0.004 0.000 2.375 63 D HA 0.534 5.173 4.640 -0.001 0.000 0.259 63 D C 0.622 176.905 176.300 -0.029 0.000 1.235 63 D CA -0.108 53.884 54.000 -0.014 0.000 0.924 63 D CB 0.580 41.371 40.800 -0.014 0.000 1.143 63 D HN 0.474 nan 8.370 nan 0.000 0.529 64 T N 4.343 118.874 114.554 -0.039 0.000 2.866 64 T HA 0.006 4.355 4.350 -0.001 0.000 0.293 64 T C 0.294 174.957 174.700 -0.063 0.000 1.005 64 T CA 0.201 62.271 62.100 -0.049 0.000 1.162 64 T CB 0.323 69.153 68.868 -0.062 0.000 0.968 64 T HN 0.079 nan 8.240 nan 0.000 0.530 65 K N 4.822 125.192 120.400 -0.051 0.000 2.281 65 K HA 0.332 4.652 4.320 -0.001 0.000 0.272 65 K C 0.257 176.825 176.600 -0.054 0.000 1.048 65 K CA -0.207 56.048 56.287 -0.053 0.000 0.898 65 K CB 1.109 33.588 32.500 -0.036 0.000 1.128 65 K HN 0.624 nan 8.250 nan 0.000 0.460 66 M N 1.373 120.927 119.600 -0.077 0.000 2.243 66 M HA 0.041 4.521 4.480 -0.001 0.000 0.341 66 M C 1.063 177.346 176.300 -0.028 0.000 1.130 66 M CA 0.030 55.293 55.300 -0.062 0.000 1.162 66 M CB 0.667 33.198 32.600 -0.114 0.000 1.497 66 M HN 0.564 nan 8.290 nan 0.000 0.456 67 S N 1.868 117.567 115.700 -0.001 0.000 2.617 67 S HA 0.399 4.868 4.470 -0.001 0.000 0.259 67 S C 1.110 175.722 174.600 0.020 0.000 1.301 67 S CA -0.329 57.877 58.200 0.009 0.000 0.984 67 S CB 0.954 64.164 63.200 0.017 0.000 0.954 67 S HN 0.750 nan 8.310 nan 0.000 0.572 68 A N 0.253 123.085 122.820 0.021 0.000 1.902 68 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 68 A C 2.176 179.788 177.584 0.047 0.000 1.181 68 A CA 1.779 53.834 52.037 0.029 0.000 0.623 68 A CB -1.249 17.765 19.000 0.023 0.000 0.818 68 A HN 1.006 nan 8.150 nan 0.000 0.443 69 E N -0.380 119.848 120.200 0.047 0.000 2.072 69 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 69 E C 1.235 177.895 176.600 0.099 0.000 0.985 69 E CA 1.328 57.763 56.400 0.058 0.000 0.801 69 E CB -0.135 29.590 29.700 0.041 0.000 0.750 69 E HN 0.528 nan 8.360 nan 0.000 0.452 70 D N 0.500 120.971 120.400 0.118 0.000 2.144 70 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 70 D C 1.799 178.240 176.300 0.235 0.000 0.978 70 D CA 1.008 55.142 54.000 0.224 0.000 0.833 70 D CB -0.033 40.888 40.800 0.202 0.000 0.961 70 D HN 0.173 nan 8.370 nan 0.000 0.470 71 K N 0.663 121.134 120.400 0.118 0.000 2.097 71 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 71 K C 2.101 178.798 176.600 0.161 0.000 1.050 71 K CA 1.021 57.366 56.287 0.096 0.000 0.938 71 K CB -0.000 32.518 32.500 0.030 0.000 0.718 71 K HN 0.004 nan 8.250 nan 0.000 0.442 72 A N 1.225 124.126 122.820 0.135 0.000 1.898 72 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 72 A C 2.080 179.755 177.584 0.152 0.000 1.181 72 A CA 1.109 53.219 52.037 0.122 0.000 0.620 72 A CB -0.458 18.593 19.000 0.085 0.000 0.819 72 A HN 0.234 nan 8.150 nan 0.000 0.442 73 L N -1.674 119.664 121.223 0.192 0.000 2.056 73 L HA -0.028 4.311 4.340 -0.001 0.000 0.207 73 L C 2.157 179.199 176.870 0.287 0.000 1.078 73 L CA 2.008 56.971 54.840 0.205 0.000 0.749 73 L CB -0.767 41.407 42.059 0.193 0.000 0.901 73 L HN 0.411 nan 8.230 nan 0.000 0.433 74 F N 0.429 120.510 119.950 0.219 0.000 2.134 74 F HA -0.229 4.297 4.527 -0.001 0.000 0.299 74 F C 2.783 178.630 175.800 0.078 0.000 1.097 74 F CA 1.991 60.066 58.000 0.125 0.000 1.264 74 F CB -0.223 38.738 39.000 -0.065 0.000 1.001 74 F HN 0.076 nan 8.300 nan 0.000 0.479 75 R N 0.105 120.765 120.500 0.266 0.000 2.120 75 R HA -0.180 4.159 4.340 -0.001 0.000 0.234 75 R C 2.425 178.768 176.300 0.073 0.000 1.123 75 R CA 1.472 57.669 56.100 0.161 0.000 0.975 75 R CB -0.285 30.110 30.300 0.158 0.000 0.866 75 R HN 0.231 nan 8.270 nan 0.000 0.446 76 R N -0.746 119.798 120.500 0.074 0.000 2.115 76 R HA -0.053 4.287 4.340 -0.001 0.000 0.226 76 R C 2.015 178.325 176.300 0.018 0.000 1.100 76 R CA 1.544 57.675 56.100 0.051 0.000 0.980 76 R CB -0.069 30.265 30.300 0.057 0.000 0.875 76 R HN 0.301 nan 8.270 nan 0.000 0.445 77 C N -0.742 118.541 119.300 -0.027 0.000 2.485 77 C HA 0.210 4.669 4.460 -0.001 0.000 0.278 77 C C 2.702 177.623 174.990 -0.115 0.000 1.356 77 C CA 0.381 59.357 59.018 -0.069 0.000 1.747 77 C CB -0.435 27.244 27.740 -0.103 0.000 2.001 77 C HN 0.627 nan 8.230 nan 0.000 0.501 78 A N 1.019 123.713 122.820 -0.211 0.000 1.877 78 A HA 0.067 4.387 4.320 -0.001 0.000 0.216 78 A C 2.372 179.955 177.584 -0.002 0.000 1.186 78 A CA 2.048 53.996 52.037 -0.149 0.000 0.620 78 A CB -0.945 17.970 19.000 -0.142 0.000 0.822 78 A HN 0.538 nan 8.150 nan 0.000 0.443 79 A N -0.106 122.731 122.820 0.029 0.000 1.933 79 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 79 A C 1.769 179.385 177.584 0.054 0.000 1.175 79 A CA 1.954 54.036 52.037 0.076 0.000 0.628 79 A CB -0.588 18.471 19.000 0.098 0.000 0.814 79 A HN 0.451 nan 8.150 nan 0.000 0.444 80 D N -1.757 118.668 120.400 0.042 0.000 2.117 80 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 80 D C 1.687 178.004 176.300 0.030 0.000 0.987 80 D CA 1.527 55.549 54.000 0.037 0.000 0.829 80 D CB -0.431 40.394 40.800 0.040 0.000 0.961 80 D HN 0.594 nan 8.370 nan 0.000 0.460 81 Y N 1.421 121.671 120.300 -0.084 0.000 2.200 81 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 81 Y C 2.176 177.973 175.900 -0.171 0.000 1.137 81 Y CA 1.476 59.508 58.100 -0.112 0.000 1.163 81 Y CB -0.439 37.949 38.460 -0.119 0.000 0.988 81 Y HN -0.059 nan 8.280 nan 0.000 0.518 82 A N -0.777 121.886 122.820 -0.261 0.000 1.908 82 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 82 A C 2.522 179.850 177.584 -0.428 0.000 1.181 82 A CA 2.045 53.794 52.037 -0.481 0.000 0.627 82 A CB -1.493 17.334 19.000 -0.288 0.000 0.818 82 A HN 0.518 nan 8.150 nan 0.000 0.445 83 S N -0.577 115.023 115.700 -0.166 0.000 2.359 83 S HA -0.261 4.209 4.470 -0.001 0.000 0.224 83 S C 2.262 176.787 174.600 -0.124 0.000 1.035 83 S CA 2.041 60.212 58.200 -0.049 0.000 1.018 83 S CB -0.359 62.856 63.200 0.026 0.000 0.876 83 S HN 0.625 nan 8.310 nan 0.000 0.448 84 R N 0.702 121.087 120.500 -0.192 0.000 2.073 84 R HA 0.014 4.354 4.340 -0.001 0.000 0.234 84 R C 2.150 178.270 176.300 -0.300 0.000 1.134 84 R CA 1.768 57.745 56.100 -0.205 0.000 0.952 84 R CB -1.265 28.921 30.300 -0.189 0.000 0.850 84 R HN 0.452 nan 8.270 nan 0.000 0.433 85 L N 0.192 121.086 121.223 -0.548 0.000 1.989 85 L HA -0.161 4.179 4.340 -0.001 0.000 0.211 85 L C 1.824 178.459 176.870 -0.391 0.000 1.071 85 L CA 2.253 56.734 54.840 -0.598 0.000 0.749 85 L CB -0.737 40.763 42.059 -0.932 0.000 0.890 85 L HN 0.430 nan 8.230 nan 0.000 0.431 86 H N -2.443 116.473 119.070 -0.257 0.000 2.546 86 H HA -0.007 4.548 4.556 -0.001 0.000 0.277 86 H C 2.327 177.612 175.328 -0.071 0.000 1.004 86 H CA 0.759 56.713 56.048 -0.158 0.000 1.231 86 H CB 0.168 29.760 29.762 -0.283 0.000 1.382 86 H HN 0.354 nan 8.280 nan 0.000 0.580 87 S N -0.212 115.489 115.700 0.002 0.000 2.406 87 S HA -0.084 4.386 4.470 -0.001 0.000 0.228 87 S C 2.063 176.657 174.600 -0.009 0.000 1.020 87 S CA 0.815 59.021 58.200 0.009 0.000 0.965 87 S CB -0.100 63.091 63.200 -0.014 0.000 0.798 87 S HN 0.207 nan 8.310 nan 0.000 0.488 88 V N 1.626 121.513 119.914 -0.044 0.000 2.426 88 V HA 0.079 4.198 4.120 -0.001 0.000 0.242 88 V C 2.285 178.362 176.094 -0.028 0.000 1.036 88 V CA 1.158 63.433 62.300 -0.042 0.000 1.044 88 V CB -0.515 31.267 31.823 -0.068 0.000 0.688 88 V HN 0.414 nan 8.190 nan 0.000 0.462 89 L N -0.265 120.939 121.223 -0.031 0.000 2.072 89 L HA 0.328 4.667 4.340 -0.001 0.000 0.205 89 L C 1.294 178.180 176.870 0.027 0.000 1.079 89 L CA 1.286 56.119 54.840 -0.013 0.000 0.752 89 L CB -0.689 41.363 42.059 -0.012 0.000 0.906 89 L HN 0.582 nan 8.230 nan 0.000 0.436 90 G N -0.515 108.322 108.800 0.062 0.000 2.422 90 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.607 90 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.607 90 G C 0.164 175.109 174.900 0.075 0.000 1.270 90 G CA -0.148 44.986 45.100 0.057 0.000 0.992 90 G HN 0.105 nan 8.290 nan 0.000 0.499 91 T N -2.548 112.022 114.554 0.027 0.000 3.182 91 T HA 0.642 4.991 4.350 -0.001 0.000 0.277 91 T C 0.947 175.598 174.700 -0.081 0.000 1.013 91 T CA 1.340 63.427 62.100 -0.022 0.000 0.900 91 T CB 0.788 69.656 68.868 0.000 0.000 1.098 91 T HN 2.102 nan 8.240 nan 0.000 0.543 92 A N 2.147 124.935 122.820 -0.054 0.000 2.990 92 A HA 0.451 4.771 4.320 -0.001 0.000 0.282 92 A C 0.590 178.112 177.584 -0.103 0.000 1.688 92 A CA -0.648 51.352 52.037 -0.063 0.000 1.391 92 A CB -0.561 18.424 19.000 -0.026 0.000 1.112 92 A HN 0.417 nan 8.150 nan 0.000 0.588 93 N N 1.076 119.641 118.700 -0.225 0.000 2.351 93 N HA 0.216 4.956 4.740 -0.001 0.000 0.254 93 N C 0.241 175.610 175.510 -0.234 0.000 1.241 93 N CA 0.185 53.016 53.050 -0.365 0.000 0.883 93 N CB 0.998 38.792 38.487 -1.155 0.000 1.202 93 N HN 0.633 nan 8.380 nan 0.000 0.512 94 A N 1.672 124.431 122.820 -0.102 0.000 2.483 94 A HA 0.331 4.651 4.320 -0.001 0.000 0.238 94 A C -2.101 175.491 177.584 0.013 0.000 1.070 94 A CA -0.558 51.465 52.037 -0.022 0.000 0.770 94 A CB -0.293 18.702 19.000 -0.009 0.000 1.008 94 A HN -0.016 nan 8.150 nan 0.000 0.497 95 P HA 0.153 nan 4.420 nan 0.000 0.264 95 P C -0.534 176.760 177.300 -0.010 0.000 1.193 95 P CA -0.048 63.050 63.100 -0.004 0.000 0.763 95 P CB 0.195 31.868 31.700 -0.045 0.000 0.810 96 L N 2.711 123.925 121.223 -0.015 0.000 2.461 96 L HA 0.119 4.458 4.340 -0.001 0.000 0.272 96 L C 1.002 177.869 176.870 -0.006 0.000 1.197 96 L CA 0.648 55.489 54.840 0.003 0.000 0.836 96 L CB -0.082 41.984 42.059 0.013 0.000 1.105 96 L HN 0.426 nan 8.230 nan 0.000 0.477 97 S N 2.423 118.139 115.700 0.026 0.000 2.585 97 S HA 0.249 4.719 4.470 -0.001 0.000 0.273 97 S C 1.518 176.146 174.600 0.046 0.000 1.339 97 S CA -0.633 57.590 58.200 0.037 0.000 1.028 97 S CB 0.298 63.533 63.200 0.058 0.000 0.906 97 S HN 0.481 nan 8.310 nan 0.000 0.528 98 I N 0.524 121.115 120.570 0.036 0.000 2.236 98 I HA -0.263 3.907 4.170 -0.001 0.000 0.249 98 I C 2.200 178.334 176.117 0.028 0.000 1.102 98 I CA 2.144 63.454 61.300 0.017 0.000 1.365 98 I CB -0.577 37.429 38.000 0.010 0.000 1.051 98 I HN 0.832 nan 8.210 nan 0.000 0.420 99 Y N 1.765 122.041 120.300 -0.040 0.000 2.133 99 Y HA -0.236 4.313 4.550 -0.001 0.000 0.287 99 Y C 2.507 178.392 175.900 -0.024 0.000 1.134 99 Y CA 1.769 59.847 58.100 -0.036 0.000 1.133 99 Y CB -0.121 38.324 38.460 -0.025 0.000 0.987 99 Y HN 0.121 nan 8.280 nan 0.000 0.502 100 E N -0.020 120.314 120.200 0.224 0.000 2.204 100 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 100 E C 2.212 178.823 176.600 0.017 0.000 0.989 100 E CA 0.675 57.158 56.400 0.138 0.000 0.824 100 E CB -0.204 29.581 29.700 0.141 0.000 0.756 100 E HN 0.603 nan 8.360 nan 0.000 0.477 101 A N 0.937 123.752 122.820 -0.009 0.000 1.930 101 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 101 A C 2.091 179.644 177.584 -0.053 0.000 1.175 101 A CA 0.878 52.900 52.037 -0.025 0.000 0.627 101 A CB -0.303 18.676 19.000 -0.036 0.000 0.815 101 A HN 0.107 nan 8.150 nan 0.000 0.443 102 I N -1.097 119.399 120.570 -0.123 0.000 2.206 102 I HA -0.129 4.040 4.170 -0.001 0.000 0.239 102 I C 2.438 178.485 176.117 -0.116 0.000 1.078 102 I CA 1.662 62.872 61.300 -0.150 0.000 1.367 102 I CB -0.210 37.619 38.000 -0.285 0.000 1.078 102 I HN 0.199 nan 8.210 nan 0.000 0.413 103 K N 1.262 121.514 120.400 -0.246 0.000 2.217 103 K HA 0.084 4.403 4.320 -0.001 0.000 0.202 103 K C 0.682 177.245 176.600 -0.062 0.000 1.051 103 K CA 0.930 57.099 56.287 -0.195 0.000 0.952 103 K CB -0.294 31.971 32.500 -0.392 0.000 0.736 103 K HN 0.472 nan 8.250 nan 0.000 0.453 104 G N -0.772 108.007 108.800 -0.036 0.000 2.795 104 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.664 104 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.664 104 G C -0.518 174.408 174.900 0.044 0.000 1.381 104 G CA -0.501 44.610 45.100 0.017 0.000 0.853 104 G HN 0.785 nan 8.290 nan 0.000 0.545 105 V N -3.513 116.434 119.914 0.055 0.000 3.156 105 V HA 0.842 4.961 4.120 -0.001 0.000 0.310 105 V C 0.225 176.352 176.094 0.055 0.000 1.234 105 V CA -0.131 62.207 62.300 0.062 0.000 1.065 105 V CB 1.752 33.615 31.823 0.066 0.000 1.088 105 V HN 1.304 nan 8.190 nan 0.000 0.451 106 D N 0.777 121.208 120.400 0.051 0.000 2.479 106 D HA 0.418 5.057 4.640 -0.001 0.000 0.257 106 D C 1.159 177.492 176.300 0.055 0.000 1.230 106 D CA 2.236 56.263 54.000 0.045 0.000 0.912 106 D CB 0.121 40.944 40.800 0.037 0.000 1.130 106 D HN 1.623 nan 8.370 nan 0.000 0.515 107 G N 2.725 111.560 108.800 0.058 0.000 2.201 107 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.212 107 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.212 107 G C -0.170 174.800 174.900 0.117 0.000 0.994 107 G CA 0.094 45.247 45.100 0.088 0.000 0.644 107 G HN 0.630 nan 8.290 nan 0.000 0.508 108 L N 2.106 123.380 121.223 0.084 0.000 2.404 108 L HA 0.697 5.037 4.340 -0.001 0.000 0.272 108 L C -0.807 176.086 176.870 0.039 0.000 0.980 108 L CA -1.020 53.870 54.840 0.084 0.000 0.836 108 L CB 1.471 43.599 42.059 0.115 0.000 1.238 108 L HN 0.047 nan 8.230 nan 0.000 0.408 109 D N 3.029 123.436 120.400 0.010 0.000 2.368 109 D HA 0.416 5.055 4.640 -0.001 0.000 0.240 109 D C 0.173 176.486 176.300 0.022 0.000 1.169 109 D CA 0.302 54.306 54.000 0.007 0.000 0.906 109 D CB 1.115 41.909 40.800 -0.010 0.000 1.187 109 D HN 0.726 nan 8.370 nan 0.000 0.435 110 A N 1.472 124.303 122.820 0.018 0.000 2.366 110 A HA 0.294 4.613 4.320 -0.001 0.000 0.249 110 A C 0.506 178.120 177.584 0.049 0.000 1.084 110 A CA -0.400 51.655 52.037 0.029 0.000 0.794 110 A CB 0.118 19.132 19.000 0.024 0.000 1.034 110 A HN 0.564 nan 8.150 nan 0.000 0.491 111 M N 1.487 121.144 119.600 0.096 0.000 2.248 111 M HA 0.084 4.563 4.480 -0.001 0.000 0.337 111 M C 0.143 176.497 176.300 0.090 0.000 1.121 111 M CA 0.166 55.550 55.300 0.139 0.000 1.155 111 M CB 0.242 32.989 32.600 0.245 0.000 1.514 111 M HN 0.582 nan 8.290 nan 0.000 0.452 112 E N 3.376 123.577 120.200 0.002 0.000 2.351 112 E HA 0.056 4.406 4.350 -0.001 0.000 0.266 112 E C -1.773 174.560 176.600 -0.445 0.000 1.031 112 E CA -1.339 54.973 56.400 -0.147 0.000 0.911 112 E CB 0.435 30.075 29.700 -0.100 0.000 0.986 112 E HN 0.379 nan 8.360 nan 0.000 0.446 113 P HA -0.074 nan 4.420 nan 0.000 0.217 113 P C 0.307 177.083 177.300 -0.872 0.000 1.151 113 P CA 1.072 63.242 63.100 -1.550 0.000 0.828 113 P CB 0.414 31.617 31.700 -0.828 0.000 0.788 114 D N -0.794 119.353 120.400 -0.422 0.000 2.886 114 D HA 0.141 4.781 4.640 -0.001 0.000 0.355 114 D C -0.255 175.965 176.300 -0.133 0.000 1.274 114 D CA -0.214 53.654 54.000 -0.220 0.000 0.836 114 D CB -0.120 40.589 40.800 -0.152 0.000 1.109 114 D HN 0.049 nan 8.370 nan 0.000 0.488 115 T N -2.876 111.605 114.554 -0.123 0.000 2.841 115 T HA 0.779 5.129 4.350 -0.001 0.000 0.276 115 T C 0.570 175.244 174.700 -0.042 0.000 1.003 115 T CA -0.859 61.194 62.100 -0.078 0.000 0.995 115 T CB 0.960 69.775 68.868 -0.087 0.000 1.260 115 T HN 0.098 nan 8.240 nan 0.000 0.581 116 A N 1.919 124.695 122.820 -0.074 0.000 2.587 116 A HA 0.391 4.711 4.320 -0.001 0.000 0.233 116 A C -1.184 176.426 177.584 0.044 0.000 1.049 116 A CA -0.573 51.436 52.037 -0.046 0.000 0.754 116 A CB -0.492 18.348 19.000 -0.267 0.000 0.977 116 A HN 0.768 nan 8.150 nan 0.000 0.509 117 P HA 0.279 nan 4.420 nan 0.000 0.221 117 P C 0.822 178.311 177.300 0.317 0.000 1.152 117 P CA 1.239 64.463 63.100 0.207 0.000 0.851 117 P CB 0.253 32.100 31.700 0.245 0.000 0.833 118 G N -0.111 108.871 108.800 0.302 0.000 2.526 118 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.250 118 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.250 118 G C -1.461 173.578 174.900 0.232 0.000 1.289 118 G CA -0.684 44.589 45.100 0.289 0.000 0.947 118 G HN 0.238 nan 8.290 nan 0.000 0.517 119 L N 1.055 122.327 121.223 0.082 0.000 2.331 119 L HA 0.577 4.917 4.340 -0.001 0.000 0.275 119 L C -1.520 175.021 176.870 -0.549 0.000 1.022 119 L CA -1.907 52.850 54.840 -0.139 0.000 0.812 119 L CB 2.485 44.511 42.059 -0.054 0.000 1.257 119 L HN 0.476 nan 8.230 nan 0.000 0.435 120 P HA 0.089 nan 4.420 nan 0.000 0.254 120 P C 0.299 177.398 177.300 -0.335 0.000 1.620 120 P CA -0.127 62.694 63.100 -0.465 0.000 1.050 120 P CB -0.176 31.284 31.700 -0.399 0.000 1.539 121 W N 0.204 121.556 121.300 0.086 0.000 2.519 121 W HA 0.141 4.801 4.660 -0.001 0.000 0.266 121 W C 2.177 178.743 176.519 0.078 0.000 1.253 121 W CA 0.418 57.810 57.345 0.079 0.000 1.274 121 W CB -0.898 28.612 29.460 0.084 0.000 1.114 121 W HN 0.025 nan 8.180 nan 0.000 0.596 122 A N 0.673 123.631 122.820 0.229 0.000 1.930 122 A HA -0.029 4.291 4.320 -0.001 0.000 0.215 122 A C 1.866 179.517 177.584 0.113 0.000 1.176 122 A CA 0.820 52.964 52.037 0.178 0.000 0.632 122 A CB -0.829 18.280 19.000 0.181 0.000 0.819 122 A HN 0.291 nan 8.150 nan 0.000 0.445 123 L N -0.829 120.435 121.223 0.068 0.000 2.456 123 L HA -0.121 4.219 4.340 -0.001 0.000 0.224 123 L C 1.770 178.670 176.870 0.050 0.000 1.148 123 L CA 0.811 55.674 54.840 0.038 0.000 0.825 123 L CB -0.348 41.711 42.059 -0.001 0.000 0.937 123 L HN 0.476 nan 8.230 nan 0.000 0.450 124 Q N -0.052 119.800 119.800 0.086 0.000 2.198 124 Q HA 0.232 4.572 4.340 -0.001 0.000 0.209 124 Q C 0.776 176.845 176.000 0.115 0.000 0.848 124 Q CA 0.181 56.045 55.803 0.102 0.000 0.974 124 Q CB 1.052 29.875 28.738 0.142 0.000 1.115 124 Q HN 0.398 nan 8.270 nan 0.000 0.494 125 G N 2.375 111.239 108.800 0.108 0.000 2.370 125 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.293 125 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.293 125 G C -0.609 174.356 174.900 0.109 0.000 0.992 125 G CA 0.391 45.548 45.100 0.095 0.000 1.247 125 G HN 0.187 nan 8.290 nan 0.000 0.505 126 K N -0.119 120.367 120.400 0.145 0.000 2.482 126 K HA 0.540 4.859 4.320 -0.001 0.000 0.251 126 K C 0.354 177.032 176.600 0.130 0.000 0.936 126 K CA -1.123 55.244 56.287 0.133 0.000 0.791 126 K CB 1.954 34.552 32.500 0.164 0.000 1.213 126 K HN 0.298 nan 8.250 nan 0.000 0.428 127 R N 0.782 121.335 120.500 0.088 0.000 2.541 127 R HA 0.359 4.698 4.340 -0.001 0.000 0.263 127 R C 1.207 177.551 176.300 0.073 0.000 1.112 127 R CA -0.646 55.501 56.100 0.078 0.000 1.170 127 R CB 0.377 30.707 30.300 0.051 0.000 1.167 127 R HN 0.475 nan 8.270 nan 0.000 0.582 128 R N 0.208 120.761 120.500 0.088 0.000 2.096 128 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 128 R C 2.021 178.477 176.300 0.260 0.000 1.127 128 R CA 1.702 57.903 56.100 0.168 0.000 0.968 128 R CB -0.628 29.820 30.300 0.247 0.000 0.861 128 R HN 0.884 nan 8.270 nan 0.000 0.440 129 G N 0.285 109.207 108.800 0.203 0.000 2.501 129 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 129 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 129 G C 1.300 176.265 174.900 0.108 0.000 1.114 129 G CA 0.774 46.002 45.100 0.213 0.000 0.757 129 G HN 0.415 nan 8.290 nan 0.000 0.559 130 A N -0.344 122.509 122.820 0.055 0.000 2.095 130 A HA 0.457 4.776 4.320 -0.001 0.000 0.212 130 A C 2.172 179.726 177.584 -0.049 0.000 1.162 130 A CA 0.323 52.366 52.037 0.010 0.000 0.753 130 A CB 0.031 19.041 19.000 0.017 0.000 0.840 130 A HN 0.330 nan 8.150 nan 0.000 0.468 131 L N -1.010 120.156 121.223 -0.095 0.000 2.357 131 L HA 0.376 4.715 4.340 -0.001 0.000 0.211 131 L C 0.032 176.778 176.870 -0.207 0.000 1.075 131 L CA 0.483 55.195 54.840 -0.214 0.000 0.830 131 L CB 0.151 41.974 42.059 -0.393 0.000 0.996 131 L HN 0.158 nan 8.230 nan 0.000 0.467 132 I N -0.361 120.094 120.570 -0.192 0.000 2.533 132 I HA 0.176 4.346 4.170 -0.001 0.000 0.290 132 I C -0.976 174.959 176.117 -0.302 0.000 1.056 132 I CA -0.692 60.400 61.300 -0.347 0.000 1.057 132 I CB 2.406 40.009 38.000 -0.662 0.000 1.240 132 I HN -0.158 nan 8.210 nan 0.000 0.423 133 D N 5.583 125.840 120.400 -0.239 0.000 2.359 133 D HA 0.129 4.769 4.640 -0.001 0.000 0.250 133 D C 0.514 176.707 176.300 -0.177 0.000 1.264 133 D CA 0.183 54.113 54.000 -0.118 0.000 0.911 133 D CB 0.412 41.171 40.800 -0.069 0.000 1.056 133 D HN 0.286 nan 8.370 nan 0.000 0.499 134 F N 1.969 121.882 119.950 -0.061 0.000 2.661 134 F HA 0.001 4.527 4.527 -0.001 0.000 0.298 134 F C 2.127 177.881 175.800 -0.077 0.000 1.137 134 F CA 0.240 58.195 58.000 -0.075 0.000 1.454 134 F CB 0.237 39.200 39.000 -0.061 0.000 1.103 134 F HN 0.363 nan 8.300 nan 0.000 0.577 135 E N 0.798 121.053 120.200 0.092 0.000 2.022 135 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 135 E C 1.710 178.320 176.600 0.016 0.000 0.973 135 E CA 1.392 57.822 56.400 0.050 0.000 0.816 135 E CB -0.237 29.494 29.700 0.051 0.000 0.781 135 E HN 0.053 nan 8.360 nan 0.000 0.456 136 N N -0.361 118.350 118.700 0.019 0.000 2.457 136 N HA 0.108 4.848 4.740 -0.001 0.000 0.180 136 N C 0.219 175.753 175.510 0.040 0.000 1.050 136 N CA 1.050 54.137 53.050 0.062 0.000 0.906 136 N CB 0.598 39.121 38.487 0.061 0.000 0.968 136 N HN 0.322 nan 8.380 nan 0.000 0.445 137 G N 0.561 109.292 108.800 -0.115 0.000 2.248 137 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.263 137 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.263 137 G C -0.000 174.841 174.900 -0.098 0.000 1.082 137 G CA 0.601 45.553 45.100 -0.246 0.000 0.863 137 G HN 0.514 nan 8.290 nan 0.000 0.495 138 T N -3.202 111.293 114.554 -0.099 0.000 2.930 138 T HA 0.869 5.219 4.350 -0.001 0.000 0.290 138 T C 0.158 174.777 174.700 -0.134 0.000 1.052 138 T CA -0.345 61.712 62.100 -0.072 0.000 1.017 138 T CB 2.767 71.618 68.868 -0.028 0.000 1.137 138 T HN 1.658 nan 8.240 nan 0.000 0.511 139 V N -1.121 118.727 119.914 -0.110 0.000 2.815 139 V HA 0.959 5.079 4.120 -0.001 0.000 0.314 139 V C 0.627 176.656 176.094 -0.108 0.000 1.064 139 V CA -0.676 61.541 62.300 -0.139 0.000 0.952 139 V CB 1.050 32.795 31.823 -0.130 0.000 1.020 139 V HN 1.284 nan 8.190 nan 0.000 0.439 140 G N 1.870 110.593 108.800 -0.128 0.000 2.588 140 G HA2 0.516 4.475 3.960 -0.001 0.000 0.281 140 G HA3 0.516 4.475 3.960 -0.001 0.000 0.281 140 G C -1.753 173.097 174.900 -0.083 0.000 1.236 140 G CA -1.011 44.030 45.100 -0.099 0.000 0.969 140 G HN 0.640 nan 8.290 nan 0.000 0.504 141 P HA -0.045 nan 4.420 nan 0.000 0.217 141 P C 1.354 178.643 177.300 -0.019 0.000 1.150 141 P CA 1.148 64.233 63.100 -0.025 0.000 0.832 141 P CB 0.278 31.976 31.700 -0.004 0.000 0.787 142 E N -0.430 119.741 120.200 -0.048 0.000 2.007 142 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 142 E C 2.099 178.674 176.600 -0.042 0.000 0.999 142 E CA 1.172 57.556 56.400 -0.026 0.000 0.811 142 E CB -1.576 28.001 29.700 -0.205 0.000 0.762 142 E HN -0.047 nan 8.360 nan 0.000 0.450 143 V N 1.148 120.952 119.914 -0.183 0.000 2.282 143 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 143 V C 2.368 178.423 176.094 -0.066 0.000 1.057 143 V CA 2.167 64.385 62.300 -0.137 0.000 1.032 143 V CB -0.681 31.023 31.823 -0.199 0.000 0.645 143 V HN 0.275 nan 8.190 nan 0.000 0.447 144 E N 1.058 121.220 120.200 -0.064 0.000 2.068 144 E HA -0.315 4.034 4.350 -0.001 0.000 0.207 144 E C 2.078 178.668 176.600 -0.017 0.000 1.032 144 E CA 2.405 58.782 56.400 -0.039 0.000 0.839 144 E CB -0.639 29.043 29.700 -0.030 0.000 0.758 144 E HN 0.532 nan 8.360 nan 0.000 0.457 145 A N 0.522 123.350 122.820 0.014 0.000 1.902 145 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 145 A C 2.473 180.089 177.584 0.052 0.000 1.181 145 A CA 2.263 54.325 52.037 0.041 0.000 0.623 145 A CB -1.098 17.947 19.000 0.075 0.000 0.818 145 A HN 0.460 nan 8.150 nan 0.000 0.443 146 A N -0.171 122.698 122.820 0.082 0.000 1.902 146 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 146 A C 2.144 179.660 177.584 -0.113 0.000 1.181 146 A CA 1.486 53.578 52.037 0.091 0.000 0.623 146 A CB -0.629 18.474 19.000 0.173 0.000 0.818 146 A HN 0.480 nan 8.150 nan 0.000 0.443 147 L N -0.569 120.567 121.223 -0.146 0.000 2.083 147 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 147 L C 2.495 179.225 176.870 -0.234 0.000 1.083 147 L CA 1.321 56.016 54.840 -0.243 0.000 0.752 147 L CB -0.452 41.541 42.059 -0.111 0.000 0.899 147 L HN 0.281 nan 8.230 nan 0.000 0.433 148 K N 0.372 120.704 120.400 -0.113 0.000 2.057 148 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 148 K C 2.104 178.644 176.600 -0.100 0.000 1.049 148 K CA 1.218 57.456 56.287 -0.083 0.000 0.931 148 K CB -0.560 31.921 32.500 -0.032 0.000 0.714 148 K HN 0.322 nan 8.250 nan 0.000 0.440 149 L N 0.500 121.689 121.223 -0.056 0.000 2.127 149 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 149 L C 2.579 179.398 176.870 -0.085 0.000 1.089 149 L CA 1.126 55.967 54.840 0.002 0.000 0.757 149 L CB -0.407 41.755 42.059 0.172 0.000 0.899 149 L HN 0.161 nan 8.230 nan 0.000 0.434 150 M N -1.101 118.351 119.600 -0.247 0.000 2.319 150 M HA -0.136 4.344 4.480 -0.001 0.000 0.265 150 M C 1.962 177.956 176.300 -0.510 0.000 1.068 150 M CA 1.332 56.374 55.300 -0.429 0.000 1.118 150 M CB -0.192 31.856 32.600 -0.920 0.000 1.395 150 M HN 0.213 nan 8.290 nan 0.000 0.435 151 E N 0.474 120.466 120.200 -0.346 0.000 2.107 151 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 151 E C 1.752 178.231 176.600 -0.201 0.000 0.982 151 E CA 0.871 57.169 56.400 -0.170 0.000 0.809 151 E CB 0.023 29.681 29.700 -0.071 0.000 0.756 151 E HN 0.421 nan 8.360 nan 0.000 0.459 152 K N 0.230 120.505 120.400 -0.209 0.000 2.432 152 K HA 0.049 4.369 4.320 -0.001 0.000 0.196 152 K C 0.149 176.558 176.600 -0.318 0.000 1.038 152 K CA 0.193 56.366 56.287 -0.190 0.000 0.986 152 K CB 0.211 32.646 32.500 -0.108 0.000 0.782 152 K HN 0.003 nan 8.250 nan 0.000 0.485 153 R N -0.109 120.046 120.500 -0.575 0.000 3.654 153 R HA -0.168 4.171 4.340 -0.001 0.000 0.302 153 R C -0.277 175.833 176.300 -0.318 0.000 1.166 153 R CA 0.701 56.172 56.100 -1.048 0.000 0.810 153 R CB -1.834 27.854 30.300 -1.020 0.000 1.323 153 R HN 0.321 nan 8.270 nan 0.000 0.478 154 E N -0.555 119.606 120.200 -0.065 0.000 2.562 154 E HA 0.042 4.391 4.350 -0.001 0.000 0.214 154 E C -0.472 176.271 176.600 0.238 0.000 0.979 154 E CA -0.269 56.195 56.400 0.106 0.000 1.002 154 E CB 0.398 30.120 29.700 0.038 0.000 1.048 154 E HN 0.277 nan 8.360 nan 0.000 0.488 155 Y N 2.589 123.041 120.300 0.254 0.000 2.465 155 Y HA 0.088 4.638 4.550 -0.001 0.000 0.331 155 Y C -0.206 175.904 175.900 0.351 0.000 1.102 155 Y CA 0.239 58.518 58.100 0.298 0.000 1.358 155 Y CB 0.333 38.991 38.460 0.330 0.000 1.213 155 Y HN -0.284 nan 8.280 nan 0.000 0.525 156 K N 6.618 126.797 120.400 -0.368 0.000 2.281 156 K HA 0.602 4.921 4.320 -0.001 0.000 0.242 156 K C -1.470 174.795 176.600 -0.559 0.000 0.971 156 K CA -0.805 55.275 56.287 -0.345 0.000 0.834 156 K CB 2.055 34.422 32.500 -0.221 0.000 1.181 156 K HN 0.647 nan 8.250 nan 0.000 0.435 157 F N -1.765 117.935 119.950 -0.416 0.000 2.831 157 F HA 0.777 5.303 4.527 -0.001 0.000 0.318 157 F C -1.919 173.763 175.800 -0.197 0.000 1.174 157 F CA -1.302 56.512 58.000 -0.310 0.000 0.918 157 F CB 0.973 39.885 39.000 -0.146 0.000 1.364 157 F HN 0.480 nan 8.300 nan 0.000 0.475 158 A N 0.207 123.069 122.820 0.070 0.000 2.435 158 A HA 0.714 5.034 4.320 -0.001 0.000 0.304 158 A C -1.633 176.031 177.584 0.134 0.000 1.064 158 A CA -0.751 51.263 52.037 -0.040 0.000 0.727 158 A CB 1.193 20.153 19.000 -0.067 0.000 1.284 158 A HN 1.010 nan 8.150 nan 0.000 0.415 159 C N 1.578 120.881 119.300 0.005 0.000 2.285 159 C HA 0.514 4.974 4.460 -0.001 0.000 0.335 159 C C 0.598 175.688 174.990 0.167 0.000 1.267 159 C CA -0.222 58.838 59.018 0.071 0.000 1.762 159 C CB 0.064 27.738 27.740 -0.110 0.000 2.365 159 C HN 0.908 nan 8.230 nan 0.000 0.527 160 Q N 2.056 121.996 119.800 0.234 0.000 2.286 160 Q HA 0.256 4.595 4.340 -0.001 0.000 0.257 160 Q C -0.335 175.919 176.000 0.423 0.000 0.941 160 Q CA 0.337 56.325 55.803 0.309 0.000 0.912 160 Q CB 0.734 29.692 28.738 0.367 0.000 1.192 160 Q HN 0.775 nan 8.270 nan 0.000 0.410 161 T N 4.874 119.662 114.554 0.390 0.000 2.743 161 T HA 0.383 4.732 4.350 -0.001 0.000 0.293 161 T C -0.866 174.028 174.700 0.323 0.000 0.945 161 T CA -0.082 62.268 62.100 0.417 0.000 1.030 161 T CB 0.094 69.265 68.868 0.505 0.000 0.912 161 T HN 0.350 nan 8.240 nan 0.000 0.483 162 F N 2.133 122.186 119.950 0.171 0.000 2.495 162 F HA 0.467 4.993 4.527 -0.001 0.000 0.327 162 F C 0.102 175.957 175.800 0.092 0.000 1.103 162 F CA -1.228 56.850 58.000 0.130 0.000 0.949 162 F CB 1.358 40.419 39.000 0.101 0.000 1.142 162 F HN 0.288 nan 8.300 nan 0.000 0.457 163 L N 4.212 125.547 121.223 0.186 0.000 2.369 163 L HA 0.208 4.547 4.340 -0.001 0.000 0.279 163 L C 0.307 177.260 176.870 0.138 0.000 1.108 163 L CA -0.273 54.638 54.840 0.118 0.000 0.852 163 L CB 0.474 42.581 42.059 0.080 0.000 1.169 163 L HN 0.512 nan 8.230 nan 0.000 0.452 164 K N 3.067 123.522 120.400 0.093 0.000 2.336 164 K HA -0.014 4.306 4.320 -0.001 0.000 0.290 164 K C -0.235 176.395 176.600 0.051 0.000 1.067 164 K CA -0.435 55.899 56.287 0.078 0.000 0.962 164 K CB 0.217 32.746 32.500 0.048 0.000 1.008 164 K HN 0.384 nan 8.250 nan 0.000 0.467 165 D N 5.250 125.687 120.400 0.061 0.000 2.359 165 D HA 0.009 4.649 4.640 -0.001 0.000 0.250 165 D C -0.624 175.683 176.300 0.012 0.000 1.264 165 D CA 0.241 54.263 54.000 0.035 0.000 0.911 165 D CB 0.287 41.117 40.800 0.050 0.000 1.056 165 D HN 0.667 nan 8.370 nan 0.000 0.499 166 E N 2.257 122.450 120.200 -0.013 0.000 2.447 166 E HA 0.343 4.693 4.350 -0.001 0.000 0.279 166 E C -0.896 175.665 176.600 -0.066 0.000 1.053 166 E CA -0.962 55.422 56.400 -0.027 0.000 0.840 166 E CB 0.580 30.275 29.700 -0.008 0.000 1.409 166 E HN 0.024 nan 8.360 nan 0.000 0.461 167 I N 1.617 122.144 120.570 -0.072 0.000 2.371 167 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 167 I C 0.245 176.384 176.117 0.037 0.000 1.028 167 I CA -0.167 61.073 61.300 -0.100 0.000 1.345 167 I CB 0.241 38.175 38.000 -0.110 0.000 1.407 167 I HN 0.507 nan 8.210 nan 0.000 0.501 168 R N 6.816 127.351 120.500 0.058 0.000 2.795 168 R HA 0.463 4.802 4.340 -0.001 0.000 0.275 168 R C -2.617 173.719 176.300 0.060 0.000 0.981 168 R CA -1.872 54.286 56.100 0.097 0.000 0.917 168 R CB 2.076 32.379 30.300 0.006 0.000 1.202 168 R HN 0.278 nan 8.270 nan 0.000 0.469 169 P HA -0.070 nan 4.420 nan 0.000 0.261 169 P C 0.794 177.936 177.300 -0.263 0.000 1.183 169 P CA 0.113 62.915 63.100 -0.496 0.000 0.761 169 P CB 0.462 31.925 31.700 -0.394 0.000 0.785 170 M N 2.419 121.865 119.600 -0.257 0.000 2.146 170 M HA -0.219 4.260 4.480 -0.001 0.000 0.256 170 M C 1.894 178.136 176.300 -0.096 0.000 1.075 170 M CA 1.906 57.137 55.300 -0.115 0.000 1.082 170 M CB -1.306 31.251 32.600 -0.071 0.000 1.355 170 M HN 0.530 nan 8.290 nan 0.000 0.402 171 E N 0.095 120.222 120.200 -0.121 0.000 2.118 171 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 171 E C 1.810 178.368 176.600 -0.071 0.000 0.992 171 E CA 1.237 57.585 56.400 -0.086 0.000 0.804 171 E CB 0.167 29.812 29.700 -0.091 0.000 0.741 171 E HN 0.521 nan 8.360 nan 0.000 0.458 172 K N -0.327 120.025 120.400 -0.080 0.000 2.186 172 K HA -0.004 4.316 4.320 -0.001 0.000 0.202 172 K C 2.027 178.596 176.600 -0.053 0.000 1.052 172 K CA 0.610 56.860 56.287 -0.062 0.000 0.965 172 K CB 0.331 32.794 32.500 -0.060 0.000 0.746 172 K HN 0.009 nan 8.250 nan 0.000 0.457 173 V N 1.312 121.193 119.914 -0.055 0.000 2.515 173 V HA -0.190 3.930 4.120 -0.001 0.000 0.250 173 V C 2.191 178.264 176.094 -0.034 0.000 1.058 173 V CA 1.573 63.848 62.300 -0.043 0.000 1.064 173 V CB -0.395 31.402 31.823 -0.042 0.000 0.675 173 V HN 0.239 nan 8.190 nan 0.000 0.461 174 R N -0.208 120.270 120.500 -0.035 0.000 2.246 174 R HA 0.145 4.484 4.340 -0.001 0.000 0.199 174 R C 1.958 178.242 176.300 -0.027 0.000 0.984 174 R CA 0.918 57.002 56.100 -0.026 0.000 1.015 174 R CB -0.115 30.170 30.300 -0.025 0.000 0.930 174 R HN 0.472 nan 8.270 nan 0.000 0.475 175 A N -0.669 122.131 122.820 -0.034 0.000 2.147 175 A HA 0.276 4.596 4.320 -0.001 0.000 0.211 175 A C 1.326 178.888 177.584 -0.035 0.000 1.160 175 A CA 0.595 52.611 52.037 -0.034 0.000 0.781 175 A CB 0.080 19.058 19.000 -0.038 0.000 0.842 175 A HN 0.419 nan 8.150 nan 0.000 0.475 176 G N -0.199 108.578 108.800 -0.038 0.000 2.132 176 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.234 176 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.234 176 G C 0.253 175.119 174.900 -0.058 0.000 0.989 176 G CA 0.370 45.445 45.100 -0.042 0.000 0.676 176 G HN 0.493 nan 8.290 nan 0.000 0.522 177 K N 1.610 121.975 120.400 -0.057 0.000 3.233 177 K HA 0.196 4.515 4.320 -0.001 0.000 0.283 177 K C 0.432 176.991 176.600 -0.068 0.000 1.209 177 K CA 0.146 56.393 56.287 -0.067 0.000 1.197 177 K CB -0.149 32.317 32.500 -0.057 0.000 1.431 177 K HN 0.315 nan 8.250 nan 0.000 0.326 178 T N 1.855 116.364 114.554 -0.075 0.000 2.799 178 T HA 0.094 4.443 4.350 -0.001 0.000 0.296 178 T C 0.555 175.203 174.700 -0.087 0.000 0.947 178 T CA -0.225 61.835 62.100 -0.067 0.000 1.141 178 T CB 0.558 69.391 68.868 -0.058 0.000 0.891 178 T HN 0.271 nan 8.240 nan 0.000 0.533 179 R N 1.893 122.358 120.500 -0.059 0.000 2.694 179 R HA 0.382 4.722 4.340 -0.001 0.000 0.268 179 R C -0.169 176.098 176.300 -0.055 0.000 1.061 179 R CA -0.546 55.517 56.100 -0.061 0.000 1.133 179 R CB 0.435 30.720 30.300 -0.024 0.000 1.020 179 R HN 0.430 nan 8.270 nan 0.000 0.475 180 I N 1.202 121.730 120.570 -0.070 0.000 2.562 180 I HA 0.222 4.392 4.170 -0.001 0.000 0.301 180 I C -0.889 175.258 176.117 0.049 0.000 1.003 180 I CA -0.746 60.531 61.300 -0.039 0.000 1.127 180 I CB 2.192 40.096 38.000 -0.160 0.000 1.304 180 I HN 0.182 nan 8.210 nan 0.000 0.446 181 V N 5.650 125.646 119.914 0.136 0.000 2.384 181 V HA 0.378 4.498 4.120 -0.001 0.000 0.287 181 V C -1.006 175.222 176.094 0.223 0.000 1.020 181 V CA -0.795 61.599 62.300 0.157 0.000 0.850 181 V CB 1.458 33.364 31.823 0.139 0.000 0.987 181 V HN 0.564 nan 8.190 nan 0.000 0.436 182 D N 4.350 124.869 120.400 0.199 0.000 2.468 182 D HA 0.186 4.825 4.640 -0.001 0.000 0.218 182 D C -0.055 176.352 176.300 0.178 0.000 1.155 182 D CA -0.008 54.144 54.000 0.254 0.000 0.924 182 D CB 1.637 42.613 40.800 0.293 0.000 1.029 182 D HN 0.224 nan 8.370 nan 0.000 0.515 183 V N 3.394 123.420 119.914 0.187 0.000 2.439 183 V HA 0.026 4.145 4.120 -0.001 0.000 0.271 183 V C 0.414 176.578 176.094 0.116 0.000 1.040 183 V CA -0.304 62.051 62.300 0.092 0.000 1.002 183 V CB 0.534 32.371 31.823 0.024 0.000 1.000 183 V HN 0.258 nan 8.190 nan 0.000 0.477 184 L N 8.894 130.151 121.223 0.057 0.000 2.334 184 L HA 0.544 4.884 4.340 -0.001 0.000 0.275 184 L C -2.010 174.902 176.870 0.071 0.000 1.036 184 L CA -1.981 52.860 54.840 0.001 0.000 0.807 184 L CB 0.997 42.956 42.059 -0.167 0.000 1.231 184 L HN 0.391 nan 8.230 nan 0.000 0.438 185 P HA -0.104 nan 4.420 nan 0.000 0.263 185 P C 1.038 178.478 177.300 0.233 0.000 1.175 185 P CA 0.266 63.540 63.100 0.291 0.000 0.761 185 P CB 0.666 32.596 31.700 0.384 0.000 0.794 186 V N 3.118 123.175 119.914 0.238 0.000 2.469 186 V HA -0.243 3.877 4.120 -0.001 0.000 0.251 186 V C 2.253 178.386 176.094 0.065 0.000 1.064 186 V CA 2.390 64.758 62.300 0.115 0.000 1.066 186 V CB -0.911 30.945 31.823 0.054 0.000 0.667 186 V HN 0.661 nan 8.190 nan 0.000 0.461 187 E N -0.821 119.428 120.200 0.083 0.000 2.152 187 E HA -0.297 4.053 4.350 -0.001 0.000 0.192 187 E C 2.128 178.700 176.600 -0.046 0.000 0.983 187 E CA 1.715 58.110 56.400 -0.008 0.000 0.818 187 E CB -0.947 28.747 29.700 -0.012 0.000 0.758 187 E HN 0.817 nan 8.360 nan 0.000 0.467 188 H N 1.472 120.471 119.070 -0.119 0.000 2.357 188 H HA 0.048 4.603 4.556 -0.001 0.000 0.301 188 H C 2.168 177.441 175.328 -0.092 0.000 1.082 188 H CA 1.453 57.386 56.048 -0.191 0.000 1.342 188 H CB 0.059 29.617 29.762 -0.341 0.000 1.389 188 H HN 0.171 nan 8.280 nan 0.000 0.511 189 I N 0.559 121.195 120.570 0.110 0.000 2.394 189 I HA -0.240 3.930 4.170 -0.001 0.000 0.251 189 I C 2.850 178.981 176.117 0.024 0.000 1.136 189 I CA 0.534 61.882 61.300 0.080 0.000 1.425 189 I CB -0.169 37.880 38.000 0.083 0.000 1.079 189 I HN 0.222 nan 8.210 nan 0.000 0.425 190 L N -0.247 120.982 121.223 0.011 0.000 2.027 190 L HA -0.264 4.076 4.340 -0.001 0.000 0.206 190 L C 2.707 179.573 176.870 -0.006 0.000 1.074 190 L CA 1.644 56.479 54.840 -0.008 0.000 0.745 190 L CB -0.363 41.676 42.059 -0.032 0.000 0.898 190 L HN 0.181 nan 8.230 nan 0.000 0.433 191 Y N 0.598 120.804 120.300 -0.157 0.000 2.242 191 Y HA -0.225 4.324 4.550 -0.001 0.000 0.291 191 Y C 2.526 178.327 175.900 -0.166 0.000 1.137 191 Y CA 2.072 60.067 58.100 -0.176 0.000 1.181 191 Y CB -0.430 37.890 38.460 -0.234 0.000 0.989 191 Y HN 0.157 nan 8.280 nan 0.000 0.527 192 T N 0.084 114.550 114.554 -0.146 0.000 2.788 192 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 192 T C 1.871 176.501 174.700 -0.116 0.000 1.044 192 T CA 1.597 63.591 62.100 -0.177 0.000 1.139 192 T CB -0.161 68.628 68.868 -0.131 0.000 0.867 192 T HN 0.310 nan 8.240 nan 0.000 0.454 193 R N 0.317 120.776 120.500 -0.068 0.000 2.148 193 R HA 0.187 4.527 4.340 -0.001 0.000 0.223 193 R C 2.397 178.667 176.300 -0.051 0.000 1.088 193 R CA 0.890 56.978 56.100 -0.018 0.000 0.985 193 R CB -0.215 30.089 30.300 0.006 0.000 0.880 193 R HN 0.405 nan 8.270 nan 0.000 0.451 194 M N -0.589 118.923 119.600 -0.147 0.000 2.319 194 M HA -0.051 4.429 4.480 -0.001 0.000 0.265 194 M C 1.775 177.943 176.300 -0.221 0.000 1.068 194 M CA 1.143 56.325 55.300 -0.196 0.000 1.118 194 M CB 0.119 32.538 32.600 -0.302 0.000 1.395 194 M HN 0.096 nan 8.290 nan 0.000 0.435 195 M N -0.214 119.225 119.600 -0.267 0.000 2.357 195 M HA 0.130 4.610 4.480 -0.001 0.000 0.266 195 M C 1.839 178.203 176.300 0.108 0.000 1.095 195 M CA 1.292 56.498 55.300 -0.157 0.000 1.156 195 M CB -0.280 32.163 32.600 -0.260 0.000 1.365 195 M HN 0.345 nan 8.290 nan 0.000 0.447 196 I N -4.340 116.301 120.570 0.118 0.000 4.160 196 I HA 0.417 4.586 4.170 -0.001 0.000 0.325 196 I C 1.439 177.754 176.117 0.331 0.000 1.455 196 I CA -0.048 61.463 61.300 0.351 0.000 1.142 196 I CB -0.433 37.744 38.000 0.294 0.000 1.262 196 I HN 0.040 nan 8.210 nan 0.000 0.483 197 G N 1.931 110.838 108.800 0.178 0.000 2.421 197 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 197 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 197 G C 1.623 176.617 174.900 0.156 0.000 1.171 197 G CA 1.061 46.248 45.100 0.145 0.000 0.775 197 G HN 0.348 nan 8.290 nan 0.000 0.543 198 R N -0.225 120.362 120.500 0.145 0.000 2.096 198 R HA -0.115 4.224 4.340 -0.001 0.000 0.240 198 R C 2.221 178.607 176.300 0.143 0.000 1.139 198 R CA 1.754 57.921 56.100 0.112 0.000 0.952 198 R CB -0.822 29.520 30.300 0.070 0.000 0.854 198 R HN 0.383 nan 8.270 nan 0.000 0.436 199 F N -0.056 119.954 119.950 0.100 0.000 2.102 199 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 199 F C 2.046 177.890 175.800 0.074 0.000 1.105 199 F CA 1.619 59.704 58.000 0.142 0.000 1.239 199 F CB -0.693 38.555 39.000 0.414 0.000 0.991 199 F HN 0.064 nan 8.300 nan 0.000 0.474 200 C N 0.888 120.191 119.300 0.005 0.000 2.413 200 C HA -0.117 4.343 4.460 -0.001 0.000 0.276 200 C C 3.192 177.953 174.990 -0.382 0.000 1.248 200 C CA 1.185 60.043 59.018 -0.265 0.000 1.742 200 C CB -1.920 25.835 27.740 0.025 0.000 2.017 200 C HN 0.665 nan 8.230 nan 0.000 0.481 201 A N -0.378 122.413 122.820 -0.048 0.000 1.978 201 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 201 A C 2.194 179.758 177.584 -0.033 0.000 1.170 201 A CA 1.574 53.655 52.037 0.074 0.000 0.636 201 A CB -0.469 18.585 19.000 0.089 0.000 0.810 201 A HN 0.644 nan 8.150 nan 0.000 0.448 202 Q N -0.876 118.842 119.800 -0.137 0.000 2.079 202 Q HA -0.051 4.288 4.340 -0.001 0.000 0.200 202 Q C 2.208 178.075 176.000 -0.222 0.000 0.974 202 Q CA 1.341 57.055 55.803 -0.148 0.000 0.840 202 Q CB -0.363 28.293 28.738 -0.137 0.000 0.898 202 Q HN 0.748 nan 8.270 nan 0.000 0.430 203 M N -0.680 118.659 119.600 -0.436 0.000 2.117 203 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 203 M C 1.893 178.070 176.300 -0.205 0.000 1.065 203 M CA 1.441 56.498 55.300 -0.405 0.000 1.114 203 M CB -0.479 31.759 32.600 -0.604 0.000 1.361 203 M HN 0.365 nan 8.290 nan 0.000 0.408 204 H N -0.959 118.062 119.070 -0.082 0.000 2.353 204 H HA -0.091 4.464 4.556 -0.001 0.000 0.300 204 H C 2.335 177.672 175.328 0.015 0.000 1.090 204 H CA 1.633 57.676 56.048 -0.008 0.000 1.327 204 H CB -0.037 29.729 29.762 0.007 0.000 1.383 204 H HN 0.314 nan 8.280 nan 0.000 0.508 205 S N 0.385 116.150 115.700 0.108 0.000 2.383 205 S HA -0.078 4.392 4.470 -0.001 0.000 0.227 205 S C 1.322 175.951 174.600 0.048 0.000 1.026 205 S CA 0.850 59.091 58.200 0.068 0.000 0.981 205 S CB 0.017 63.239 63.200 0.038 0.000 0.818 205 S HN 0.449 nan 8.310 nan 0.000 0.472 206 N N 2.641 121.351 118.700 0.016 0.000 2.320 206 N HA 0.098 4.837 4.740 -0.001 0.000 0.237 206 N C -0.549 174.983 175.510 0.036 0.000 1.129 206 N CA -0.105 52.951 53.050 0.010 0.000 0.854 206 N CB -0.183 38.284 38.487 -0.033 0.000 1.083 206 N HN 0.581 nan 8.380 nan 0.000 0.504 207 N N 0.578 119.333 118.700 0.093 0.000 2.454 207 N HA 0.350 5.090 4.740 -0.001 0.000 0.254 207 N C 0.565 176.201 175.510 0.208 0.000 1.228 207 N CA 0.187 53.329 53.050 0.154 0.000 0.900 207 N CB 0.838 39.475 38.487 0.250 0.000 1.089 207 N HN 0.104 nan 8.380 nan 0.000 0.449 208 G N 0.421 109.325 108.800 0.173 0.000 2.352 208 G HA2 0.142 4.101 3.960 -0.001 0.000 0.302 208 G HA3 0.142 4.101 3.960 -0.001 0.000 0.302 208 G C -2.577 172.296 174.900 -0.045 0.000 1.370 208 G CA -0.826 44.379 45.100 0.175 0.000 0.918 208 G HN 0.363 nan 8.290 nan 0.000 0.610 209 P HA -0.061 nan 4.420 nan 0.000 0.218 209 P C 1.605 178.809 177.300 -0.160 0.000 1.149 209 P CA 1.281 64.199 63.100 -0.303 0.000 0.817 209 P CB 0.246 31.448 31.700 -0.830 0.000 0.785 210 Q N -0.238 119.496 119.800 -0.110 0.000 2.224 210 Q HA -0.106 4.233 4.340 -0.001 0.000 0.203 210 Q C 1.775 177.750 176.000 -0.041 0.000 0.970 210 Q CA 1.060 56.827 55.803 -0.061 0.000 0.865 210 Q CB -0.280 28.433 28.738 -0.042 0.000 0.922 210 Q HN 0.341 nan 8.270 nan 0.000 0.445 211 I N -5.361 115.193 120.570 -0.027 0.000 4.057 211 I HA 0.403 4.572 4.170 -0.001 0.000 0.334 211 I C 0.962 177.148 176.117 0.116 0.000 1.308 211 I CA 0.582 61.878 61.300 -0.007 0.000 1.125 211 I CB 0.464 38.430 38.000 -0.056 0.000 1.034 211 I HN 0.137 nan 8.210 nan 0.000 0.401 212 G N 1.914 110.752 108.800 0.063 0.000 2.198 212 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 212 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 212 G C 0.120 175.056 174.900 0.060 0.000 1.025 212 G CA 0.507 45.651 45.100 0.073 0.000 0.769 212 G HN 0.657 nan 8.290 nan 0.000 0.507 213 S N -1.171 114.553 115.700 0.039 0.000 2.538 213 S HA 0.785 5.255 4.470 -0.001 0.000 0.288 213 S C 0.644 175.290 174.600 0.077 0.000 1.108 213 S CA 0.505 58.737 58.200 0.053 0.000 0.971 213 S CB 1.704 64.927 63.200 0.038 0.000 1.041 213 S HN 1.594 nan 8.310 nan 0.000 0.483 214 A N 3.813 126.738 122.820 0.175 0.000 2.390 214 A HA 0.430 4.749 4.320 -0.001 0.000 0.232 214 A C 0.178 178.036 177.584 0.456 0.000 1.233 214 A CA -0.063 52.189 52.037 0.359 0.000 0.907 214 A CB 0.020 19.349 19.000 0.550 0.000 0.967 214 A HN 0.698 nan 8.150 nan 0.000 0.512 215 V N 0.913 120.908 119.914 0.136 0.000 2.458 215 V HA 0.408 4.527 4.120 -0.001 0.000 0.287 215 V C 1.509 177.801 176.094 0.331 0.000 1.009 215 V CA 1.448 63.751 62.300 0.004 0.000 1.091 215 V CB -0.091 31.609 31.823 -0.204 0.000 0.960 215 V HN 1.080 nan 8.190 nan 0.000 0.476 216 G N 3.183 112.202 108.800 0.366 0.000 2.179 216 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.220 216 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.220 216 G C 0.365 175.411 174.900 0.244 0.000 0.990 216 G CA -0.125 45.117 45.100 0.235 0.000 0.646 216 G HN 1.220 nan 8.290 nan 0.000 0.517 217 C N -0.296 119.215 119.300 0.352 0.000 2.500 217 C HA 0.819 5.278 4.460 -0.001 0.000 0.367 217 C C 0.465 175.609 174.990 0.256 0.000 1.283 217 C CA -0.786 58.444 59.018 0.354 0.000 2.456 217 C CB 1.438 29.539 27.740 0.601 0.000 2.457 217 C HN 0.532 nan 8.230 nan 0.000 0.632 218 N N 1.653 120.472 118.700 0.197 0.000 2.696 218 N HA 0.380 5.119 4.740 -0.001 0.000 0.246 218 N C -1.759 173.825 175.510 0.123 0.000 1.057 218 N CA -2.255 50.867 53.050 0.119 0.000 0.867 218 N CB 1.031 39.559 38.487 0.068 0.000 1.141 218 N HN 0.397 nan 8.380 nan 0.000 0.517 219 P HA -0.183 nan 4.420 nan 0.000 0.220 219 P C 0.592 177.853 177.300 -0.066 0.000 1.155 219 P CA 1.273 64.323 63.100 -0.084 0.000 0.880 219 P CB 0.420 31.802 31.700 -0.531 0.000 0.790 220 D N -1.237 119.156 120.400 -0.012 0.000 2.116 220 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 220 D C 1.706 178.146 176.300 0.234 0.000 0.998 220 D CA 1.763 55.861 54.000 0.163 0.000 0.836 220 D CB -0.501 40.432 40.800 0.223 0.000 0.951 220 D HN 0.149 nan 8.370 nan 0.000 0.449 221 V N -3.296 116.677 119.914 0.097 0.000 3.644 221 V HA 0.185 4.305 4.120 -0.001 0.000 0.267 221 V C 0.890 176.969 176.094 -0.025 0.000 1.277 221 V CA 0.561 62.854 62.300 -0.011 0.000 1.096 221 V CB 0.397 32.175 31.823 -0.075 0.000 0.828 221 V HN -0.155 nan 8.190 nan 0.000 0.446 222 D N -0.684 119.727 120.400 0.019 0.000 2.366 222 D HA 0.028 4.667 4.640 -0.001 0.000 0.205 222 D C 1.668 177.847 176.300 -0.203 0.000 1.022 222 D CA 0.417 54.274 54.000 -0.239 0.000 0.868 222 D CB -0.098 40.491 40.800 -0.351 0.000 0.953 222 D HN 0.598 nan 8.370 nan 0.000 0.514 223 W N 1.386 122.644 121.300 -0.071 0.000 2.392 223 W HA -0.190 4.469 4.660 -0.001 0.000 0.279 223 W C 2.093 178.777 176.519 0.274 0.000 1.225 223 W CA 0.665 58.118 57.345 0.180 0.000 1.233 223 W CB 0.315 29.851 29.460 0.126 0.000 1.122 223 W HN 0.066 nan 8.180 nan 0.000 0.561 224 Q N 0.904 120.908 119.800 0.341 0.000 2.123 224 Q HA -0.169 4.170 4.340 -0.001 0.000 0.199 224 Q C 2.152 178.251 176.000 0.166 0.000 0.966 224 Q CA 1.578 57.575 55.803 0.323 0.000 0.845 224 Q CB -0.551 28.267 28.738 0.133 0.000 0.907 224 Q HN 0.123 nan 8.270 nan 0.000 0.439 225 R N -1.184 119.300 120.500 -0.026 0.000 2.073 225 R HA -0.059 4.281 4.340 -0.001 0.000 0.229 225 R C 1.544 177.888 176.300 0.073 0.000 1.120 225 R CA 1.374 57.438 56.100 -0.061 0.000 0.967 225 R CB -0.179 29.984 30.300 -0.228 0.000 0.862 225 R HN 0.277 nan 8.270 nan 0.000 0.436 226 F N -0.143 119.858 119.950 0.085 0.000 2.206 226 F HA 0.191 4.718 4.527 -0.000 0.000 0.298 226 F C 2.365 178.147 175.800 -0.030 0.000 1.090 226 F CA 0.905 58.927 58.000 0.037 0.000 1.323 226 F CB -1.287 37.687 39.000 -0.043 0.000 1.028 226 F HN 0.159 nan 8.300 nan 0.000 0.492 227 G N 0.120 108.905 108.800 -0.025 0.000 2.453 227 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.215 227 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.215 227 G C 1.682 176.335 174.900 -0.411 0.000 1.201 227 G CA 1.778 46.504 45.100 -0.624 0.000 0.784 227 G HN 0.394 nan 8.290 nan 0.000 0.545 228 T N -1.882 112.656 114.554 -0.026 0.000 2.977 228 T HA -0.124 4.225 4.350 -0.001 0.000 0.271 228 T C 1.971 176.740 174.700 0.116 0.000 1.105 228 T CA 1.713 63.918 62.100 0.175 0.000 1.116 228 T CB -0.359 68.666 68.868 0.261 0.000 0.878 228 T HN 0.533 nan 8.240 nan 0.000 0.509 229 H N 0.266 119.349 119.070 0.021 0.000 2.307 229 H HA 0.148 4.703 4.556 -0.001 0.000 0.303 229 H C 1.508 176.817 175.328 -0.031 0.000 1.073 229 H CA 1.318 57.347 56.048 -0.031 0.000 1.338 229 H CB -0.434 29.266 29.762 -0.104 0.000 1.389 229 H HN 0.399 nan 8.280 nan 0.000 0.503 230 F N 0.169 120.144 119.950 0.041 0.000 2.456 230 F HA 0.126 4.652 4.527 -0.001 0.000 0.298 230 F C 2.519 178.316 175.800 -0.004 0.000 1.104 230 F CA 0.655 58.647 58.000 -0.014 0.000 1.435 230 F CB -0.176 38.687 39.000 -0.229 0.000 1.078 230 F HN 0.319 nan 8.300 nan 0.000 0.546 231 A N -0.527 122.350 122.820 0.095 0.000 2.209 231 A HA -0.133 4.187 4.320 -0.001 0.000 0.212 231 A C 1.913 179.517 177.584 0.034 0.000 1.158 231 A CA 0.901 52.982 52.037 0.073 0.000 0.742 231 A CB -0.548 18.527 19.000 0.126 0.000 0.790 231 A HN 0.461 nan 8.150 nan 0.000 0.472 232 Q N -1.745 118.040 119.800 -0.025 0.000 2.408 232 Q HA 0.101 4.441 4.340 -0.001 0.000 0.205 232 Q C -0.651 175.163 176.000 -0.310 0.000 0.919 232 Q CA 0.172 55.852 55.803 -0.204 0.000 0.932 232 Q CB 0.206 28.722 28.738 -0.371 0.000 1.058 232 Q HN 0.765 nan 8.270 nan 0.000 0.517 233 Y N -0.382 119.853 120.300 -0.108 0.000 2.376 233 Y HA 0.234 4.784 4.550 -0.001 0.000 0.325 233 Y C 1.308 177.167 175.900 -0.069 0.000 1.199 233 Y CA -0.709 57.342 58.100 -0.082 0.000 1.206 233 Y CB 0.891 39.321 38.460 -0.050 0.000 1.229 233 Y HN -0.191 nan 8.280 nan 0.000 0.480 234 R N 0.479 121.028 120.500 0.081 0.000 2.062 234 R HA 0.002 4.341 4.340 -0.001 0.000 0.229 234 R C -0.381 175.887 176.300 -0.052 0.000 1.128 234 R CA 0.928 57.031 56.100 0.006 0.000 0.960 234 R CB -0.034 30.267 30.300 0.001 0.000 0.855 234 R HN 0.554 nan 8.270 nan 0.000 0.432 235 N N 0.528 119.167 118.700 -0.103 0.000 2.372 235 N HA 0.289 5.028 4.740 -0.001 0.000 0.291 235 N C -1.319 173.785 175.510 -0.676 0.000 1.024 235 N CA -0.293 52.463 53.050 -0.490 0.000 0.873 235 N CB 2.848 40.926 38.487 -0.682 0.000 1.206 235 N HN -0.188 nan 8.380 nan 0.000 0.486 236 V N 2.222 121.689 119.914 -0.746 0.000 2.577 236 V HA 0.463 4.582 4.120 -0.001 0.000 0.303 236 V C -0.779 174.960 176.094 -0.592 0.000 1.042 236 V CA -0.857 61.157 62.300 -0.477 0.000 0.872 236 V CB 2.071 33.773 31.823 -0.202 0.000 0.998 236 V HN 0.532 nan 8.190 nan 0.000 0.423 237 W N 1.947 123.126 121.300 -0.202 0.000 2.573 237 W HA 0.432 5.092 4.660 -0.001 0.000 0.326 237 W C -0.521 175.847 176.519 -0.252 0.000 1.049 237 W CA -0.583 56.567 57.345 -0.324 0.000 1.220 237 W CB 2.049 31.036 29.460 -0.789 0.000 1.373 237 W HN 0.503 nan 8.180 nan 0.000 0.507 238 D N 2.878 123.290 120.400 0.020 0.000 2.493 238 D HA 0.298 4.937 4.640 -0.001 0.000 0.235 238 D C -0.645 175.679 176.300 0.040 0.000 1.117 238 D CA -0.131 53.875 54.000 0.009 0.000 0.930 238 D CB 0.747 41.547 40.800 0.001 0.000 1.010 238 D HN -0.108 nan 8.370 nan 0.000 0.514 239 V N 3.142 123.070 119.914 0.024 0.000 2.546 239 V HA 0.325 4.444 4.120 -0.001 0.000 0.284 239 V C 0.274 176.311 176.094 -0.095 0.000 1.050 239 V CA -0.535 61.763 62.300 -0.003 0.000 0.981 239 V CB 1.694 33.434 31.823 -0.138 0.000 0.990 239 V HN 0.381 nan 8.190 nan 0.000 0.474 240 D N 1.806 122.116 120.400 -0.150 0.000 2.342 240 D HA 0.567 5.206 4.640 -0.001 0.000 0.243 240 D C -0.973 175.177 176.300 -0.250 0.000 1.019 240 D CA -0.101 53.823 54.000 -0.127 0.000 0.864 240 D CB 1.687 42.450 40.800 -0.061 0.000 1.315 240 D HN 0.416 nan 8.370 nan 0.000 0.468 241 Y N -0.216 120.086 120.300 0.004 0.000 2.528 241 Y HA 0.460 5.010 4.550 -0.001 0.000 0.335 241 Y C 0.542 176.478 175.900 0.060 0.000 1.093 241 Y CA -0.862 57.272 58.100 0.057 0.000 1.134 241 Y CB 1.778 40.328 38.460 0.149 0.000 1.253 241 Y HN 0.189 nan 8.280 nan 0.000 0.478 242 S N 0.632 116.477 115.700 0.242 0.000 2.640 242 S HA 0.637 5.106 4.470 -0.001 0.000 0.320 242 S C -0.120 174.555 174.600 0.126 0.000 1.097 242 S CA -0.400 57.881 58.200 0.135 0.000 1.092 242 S CB 0.941 64.183 63.200 0.069 0.000 0.988 242 S HN 1.522 nan 8.310 nan 0.000 0.470 243 A N 2.024 124.903 122.820 0.098 0.000 2.734 243 A HA -0.201 4.118 4.320 -0.001 0.000 0.296 243 A C 0.508 178.113 177.584 0.036 0.000 1.474 243 A CA 0.627 52.687 52.037 0.039 0.000 0.735 243 A CB -2.707 16.281 19.000 -0.019 0.000 1.062 243 A HN 1.425 nan 8.150 nan 0.000 0.463 244 F N 0.767 120.680 119.950 -0.062 0.000 2.069 244 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 244 F C 1.706 177.253 175.800 -0.422 0.000 1.113 244 F CA 2.715 60.592 58.000 -0.205 0.000 1.214 244 F CB -0.133 38.759 39.000 -0.180 0.000 0.978 244 F HN 0.487 nan 8.300 nan 0.000 0.474 245 D N 0.282 120.570 120.400 -0.187 0.000 2.097 245 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 245 D C 2.301 178.468 176.300 -0.221 0.000 0.989 245 D CA 1.681 55.567 54.000 -0.190 0.000 0.827 245 D CB -0.626 40.221 40.800 0.079 0.000 0.966 245 D HN 0.362 nan 8.370 nan 0.000 0.456 246 A N 0.351 123.081 122.820 -0.149 0.000 2.014 246 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 246 A C 1.561 179.096 177.584 -0.081 0.000 1.163 246 A CA 0.948 52.944 52.037 -0.068 0.000 0.652 246 A CB -0.139 18.781 19.000 -0.133 0.000 0.808 246 A HN 0.102 nan 8.150 nan 0.000 0.449 247 N N 0.281 118.848 118.700 -0.221 0.000 2.314 247 N HA 0.015 4.754 4.740 -0.001 0.000 0.200 247 N C -0.566 174.822 175.510 -0.203 0.000 1.135 247 N CA 0.067 53.013 53.050 -0.174 0.000 0.835 247 N CB -0.124 38.283 38.487 -0.134 0.000 0.989 247 N HN 0.443 nan 8.380 nan 0.000 0.478 248 H N 1.049 120.038 119.070 -0.136 0.000 3.145 248 H HA 0.025 4.581 4.556 -0.000 0.000 0.263 248 H C 0.911 176.187 175.328 -0.087 0.000 1.057 248 H CA -0.556 55.423 56.048 -0.116 0.000 1.477 248 H CB -0.114 29.571 29.762 -0.129 0.000 1.529 248 H HN 0.228 nan 8.280 nan 0.000 0.508 249 C N 2.643 121.941 119.300 -0.002 0.000 2.652 249 C HA 0.134 4.594 4.460 -0.001 0.000 0.412 249 C C 2.228 177.171 174.990 -0.079 0.000 1.294 249 C CA -0.156 58.825 59.018 -0.061 0.000 2.127 249 C CB 0.203 27.870 27.740 -0.122 0.000 2.691 249 C HN 0.885 nan 8.230 nan 0.000 0.615 250 S N 1.183 116.849 115.700 -0.057 0.000 2.387 250 S HA -0.218 4.251 4.470 -0.001 0.000 0.230 250 S C 1.098 175.639 174.600 -0.098 0.000 1.035 250 S CA 2.063 60.234 58.200 -0.047 0.000 1.014 250 S CB -0.594 62.592 63.200 -0.023 0.000 0.836 250 S HN 0.888 nan 8.310 nan 0.000 0.466 251 D N 2.606 122.922 120.400 -0.141 0.000 2.097 251 D HA 0.032 4.671 4.640 -0.001 0.000 0.195 251 D C 2.323 178.425 176.300 -0.330 0.000 0.989 251 D CA 1.570 55.457 54.000 -0.189 0.000 0.827 251 D CB -0.818 39.865 40.800 -0.194 0.000 0.966 251 D HN 0.568 nan 8.370 nan 0.000 0.456 252 A N 0.554 123.083 122.820 -0.484 0.000 1.898 252 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 252 A C 2.272 179.598 177.584 -0.429 0.000 1.181 252 A CA 1.386 52.928 52.037 -0.824 0.000 0.620 252 A CB -0.536 18.046 19.000 -0.698 0.000 0.819 252 A HN 0.144 nan 8.150 nan 0.000 0.442 253 M N -0.379 119.014 119.600 -0.345 0.000 2.086 253 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 253 M C 1.938 177.861 176.300 -0.630 0.000 1.067 253 M CA 1.408 56.383 55.300 -0.542 0.000 1.116 253 M CB -0.649 31.786 32.600 -0.274 0.000 1.348 253 M HN 0.386 nan 8.290 nan 0.000 0.407 254 N N 1.073 119.659 118.700 -0.190 0.000 2.043 254 N HA -0.117 4.623 4.740 -0.001 0.000 0.193 254 N C 1.692 177.216 175.510 0.024 0.000 1.037 254 N CA 1.523 54.586 53.050 0.022 0.000 0.851 254 N CB -0.475 38.040 38.487 0.046 0.000 1.027 254 N HN 0.384 nan 8.380 nan 0.000 0.422 255 I N 0.776 121.344 120.570 -0.004 0.000 2.361 255 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 255 I C 2.471 178.672 176.117 0.141 0.000 1.133 255 I CA 0.760 62.127 61.300 0.111 0.000 1.413 255 I CB -0.197 37.921 38.000 0.197 0.000 1.073 255 I HN 0.165 nan 8.210 nan 0.000 0.424 256 M N 0.808 120.440 119.600 0.054 0.000 2.132 256 M HA -0.191 4.289 4.480 -0.001 0.000 0.263 256 M C 2.197 178.540 176.300 0.072 0.000 1.065 256 M CA 2.132 57.434 55.300 0.003 0.000 1.122 256 M CB -0.486 32.016 32.600 -0.164 0.000 1.365 256 M HN 0.103 nan 8.290 nan 0.000 0.411 257 F N 0.951 121.009 119.950 0.180 0.000 2.234 257 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 257 F C 2.282 178.203 175.800 0.203 0.000 1.087 257 F CA 1.080 59.209 58.000 0.214 0.000 1.340 257 F CB -1.102 37.935 39.000 0.062 0.000 1.031 257 F HN 0.298 nan 8.300 nan 0.000 0.500 258 E N -0.290 120.094 120.200 0.307 0.000 2.152 258 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 258 E C 1.925 178.650 176.600 0.208 0.000 0.983 258 E CA 0.887 57.423 56.400 0.227 0.000 0.818 258 E CB -0.018 29.787 29.700 0.175 0.000 0.758 258 E HN 0.297 nan 8.360 nan 0.000 0.467 259 E N 0.002 120.318 120.200 0.193 0.000 2.216 259 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 259 E C 2.136 178.847 176.600 0.185 0.000 0.973 259 E CA 0.420 56.933 56.400 0.189 0.000 0.851 259 E CB 0.355 30.134 29.700 0.133 0.000 0.804 259 E HN 0.088 nan 8.360 nan 0.000 0.477 260 V N 0.065 120.006 119.914 0.044 0.000 2.599 260 V HA -0.041 4.078 4.120 -0.001 0.000 0.245 260 V C 0.874 176.675 176.094 -0.488 0.000 1.046 260 V CA 0.963 63.092 62.300 -0.284 0.000 1.065 260 V CB -0.210 31.283 31.823 -0.549 0.000 0.703 260 V HN 0.072 nan 8.190 nan 0.000 0.464 261 F N 1.142 120.988 119.950 -0.174 0.000 2.883 261 F HA 0.430 4.956 4.527 -0.001 0.000 0.312 261 F C 0.932 176.637 175.800 -0.158 0.000 1.246 261 F CA -0.577 57.057 58.000 -0.610 0.000 1.238 261 F CB -0.258 38.302 39.000 -0.733 0.000 1.195 261 F HN -0.057 nan 8.300 nan 0.000 0.526 262 R N -0.377 120.307 120.500 0.307 0.000 2.531 262 R HA 0.209 4.549 4.340 -0.001 0.000 0.273 262 R C 1.673 178.126 176.300 0.255 0.000 1.070 262 R CA 0.404 56.648 56.100 0.240 0.000 1.112 262 R CB 0.688 31.058 30.300 0.117 0.000 1.049 262 R HN 0.358 nan 8.270 nan 0.000 0.508 263 T N -1.599 113.030 114.554 0.125 0.000 2.833 263 T HA -0.185 4.165 4.350 -0.001 0.000 0.269 263 T C 1.362 176.060 174.700 -0.004 0.000 1.054 263 T CA 1.496 63.657 62.100 0.102 0.000 1.135 263 T CB -0.262 68.621 68.868 0.025 0.000 0.869 263 T HN 0.780 nan 8.240 nan 0.000 0.466 264 E N 0.499 120.604 120.200 -0.157 0.000 2.331 264 E HA -0.104 4.246 4.350 -0.001 0.000 0.199 264 E C 0.996 177.393 176.600 -0.338 0.000 1.008 264 E CA 0.802 57.026 56.400 -0.293 0.000 0.843 264 E CB -0.667 28.772 29.700 -0.435 0.000 0.761 264 E HN 0.587 nan 8.360 nan 0.000 0.507 265 F N 0.524 120.443 119.950 -0.051 0.000 2.732 265 F HA 0.352 4.879 4.527 -0.001 0.000 0.303 265 F C 1.516 177.163 175.800 -0.256 0.000 1.110 265 F CA 0.252 58.130 58.000 -0.204 0.000 1.355 265 F CB 0.771 39.515 39.000 -0.427 0.000 1.081 265 F HN 0.178 nan 8.300 nan 0.000 0.565 266 G N -0.366 108.412 108.800 -0.037 0.000 2.130 266 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 266 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 266 G C -0.001 174.771 174.900 -0.213 0.000 0.999 266 G CA -0.632 44.382 45.100 -0.143 0.000 0.686 266 G HN 0.208 nan 8.290 nan 0.000 0.515 267 F N 0.400 120.386 119.950 0.060 0.000 2.403 267 F HA 0.606 5.133 4.527 -0.000 0.000 0.326 267 F C 1.050 176.907 175.800 0.095 0.000 1.081 267 F CA -0.942 57.121 58.000 0.104 0.000 1.041 267 F CB 0.953 40.044 39.000 0.152 0.000 1.234 267 F HN 0.090 nan 8.300 nan 0.000 0.503 268 H N 3.006 122.229 119.070 0.255 0.000 2.582 268 H HA 0.157 4.713 4.556 -0.001 0.000 0.345 268 H C -1.849 173.566 175.328 0.145 0.000 1.104 268 H CA -1.779 54.352 56.048 0.138 0.000 1.390 268 H CB 1.817 31.625 29.762 0.077 0.000 1.461 268 H HN 0.254 nan 8.280 nan 0.000 0.551 269 P HA -0.151 nan 4.420 nan 0.000 0.217 269 P C 0.768 178.215 177.300 0.244 0.000 1.148 269 P CA 1.220 64.359 63.100 0.064 0.000 0.828 269 P CB 0.388 32.043 31.700 -0.074 0.000 0.783 270 N N -1.283 117.714 118.700 0.496 0.000 2.521 270 N HA 0.041 4.780 4.740 -0.001 0.000 0.188 270 N C 1.448 177.133 175.510 0.291 0.000 1.146 270 N CA 0.633 53.928 53.050 0.409 0.000 0.893 270 N CB -0.534 38.199 38.487 0.408 0.000 0.975 270 N HN 0.075 nan 8.380 nan 0.000 0.451 271 A N 0.759 123.697 122.820 0.197 0.000 1.898 271 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 271 A C 2.123 179.620 177.584 -0.145 0.000 1.181 271 A CA 1.279 53.317 52.037 0.002 0.000 0.620 271 A CB -0.335 18.709 19.000 0.073 0.000 0.819 271 A HN 0.379 nan 8.150 nan 0.000 0.442 272 E N -1.707 118.488 120.200 -0.009 0.000 2.107 272 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 272 E C 1.803 178.395 176.600 -0.014 0.000 0.982 272 E CA 1.075 57.457 56.400 -0.030 0.000 0.809 272 E CB -0.268 29.502 29.700 0.117 0.000 0.756 272 E HN 0.761 nan 8.360 nan 0.000 0.459 273 W N 1.063 122.336 121.300 -0.046 0.000 2.354 273 W HA -0.200 4.460 4.660 -0.000 0.000 0.315 273 W C 2.007 178.498 176.519 -0.046 0.000 1.206 273 W CA 1.489 58.829 57.345 -0.008 0.000 1.290 273 W CB -0.520 28.974 29.460 0.056 0.000 1.152 273 W HN 0.169 nan 8.180 nan 0.000 0.489 274 I N 0.905 121.480 120.570 0.009 0.000 2.264 274 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 274 I C 2.233 178.100 176.117 -0.416 0.000 1.111 274 I CA 1.792 62.929 61.300 -0.273 0.000 1.382 274 I CB -0.720 37.258 38.000 -0.036 0.000 1.060 274 I HN 0.099 nan 8.210 nan 0.000 0.418 275 L N -0.304 120.593 121.223 -0.542 0.000 2.109 275 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 275 L C 2.365 178.704 176.870 -0.884 0.000 1.086 275 L CA 1.144 55.451 54.840 -0.888 0.000 0.760 275 L CB -0.636 40.512 42.059 -1.517 0.000 0.910 275 L HN 0.127 nan 8.230 nan 0.000 0.437 276 K N -0.307 119.721 120.400 -0.620 0.000 2.362 276 K HA -0.105 4.215 4.320 -0.001 0.000 0.200 276 K C 1.983 178.467 176.600 -0.194 0.000 1.046 276 K CA 1.583 57.722 56.287 -0.248 0.000 0.952 276 K CB -0.157 32.288 32.500 -0.092 0.000 0.753 276 K HN 0.459 nan 8.250 nan 0.000 0.466 277 T N -0.832 113.540 114.554 -0.303 0.000 3.007 277 T HA -0.021 4.328 4.350 -0.001 0.000 0.270 277 T C 1.740 176.473 174.700 0.055 0.000 1.107 277 T CA 0.591 62.606 62.100 -0.141 0.000 1.118 277 T CB -0.186 68.653 68.868 -0.047 0.000 0.889 277 T HN 0.099 nan 8.240 nan 0.000 0.506 278 L N 0.546 121.792 121.223 0.039 0.000 2.313 278 L HA 0.064 4.403 4.340 -0.001 0.000 0.214 278 L C 2.703 179.639 176.870 0.111 0.000 1.119 278 L CA 0.167 55.070 54.840 0.106 0.000 0.809 278 L CB -0.531 41.584 42.059 0.094 0.000 0.933 278 L HN 0.162 nan 8.230 nan 0.000 0.449 279 V N -0.130 119.845 119.914 0.101 0.000 2.223 279 V HA -0.245 3.874 4.120 -0.001 0.000 0.244 279 V C 0.747 176.867 176.094 0.044 0.000 1.045 279 V CA 1.507 63.869 62.300 0.103 0.000 1.000 279 V CB -0.576 31.311 31.823 0.107 0.000 0.635 279 V HN 0.515 nan 8.190 nan 0.000 0.445 280 N N 0.818 119.513 118.700 -0.009 0.000 2.439 280 N HA 0.424 5.163 4.740 -0.001 0.000 0.249 280 N C -0.485 174.948 175.510 -0.128 0.000 1.003 280 N CA -0.086 52.932 53.050 -0.054 0.000 0.942 280 N CB 1.127 39.575 38.487 -0.066 0.000 1.115 280 N HN 0.562 nan 8.380 nan 0.000 0.505 281 T N -1.246 113.237 114.554 -0.118 0.000 2.916 281 T HA 0.385 4.735 4.350 -0.001 0.000 0.292 281 T C -0.661 173.886 174.700 -0.255 0.000 1.055 281 T CA -0.969 60.979 62.100 -0.255 0.000 1.009 281 T CB 2.420 71.163 68.868 -0.208 0.000 1.118 281 T HN 0.376 nan 8.240 nan 0.000 0.497 282 E N 0.959 120.924 120.200 -0.392 0.000 2.176 282 E HA 0.277 4.626 4.350 -0.001 0.000 0.267 282 E C -0.997 175.426 176.600 -0.295 0.000 0.893 282 E CA -0.825 55.422 56.400 -0.255 0.000 0.761 282 E CB 0.822 30.382 29.700 -0.234 0.000 1.133 282 E HN 0.713 nan 8.360 nan 0.000 0.409 283 H N 2.151 121.199 119.070 -0.035 0.000 2.459 283 H HA 0.467 5.023 4.556 -0.000 0.000 0.332 283 H C -0.828 174.535 175.328 0.058 0.000 1.094 283 H CA -0.759 55.324 56.048 0.059 0.000 1.224 283 H CB 1.915 31.762 29.762 0.141 0.000 1.449 283 H HN 0.511 nan 8.280 nan 0.000 0.484 284 A N 4.299 127.241 122.820 0.203 0.000 2.316 284 A HA 0.241 4.561 4.320 -0.001 0.000 0.324 284 A C -1.348 176.372 177.584 0.227 0.000 1.375 284 A CA -0.520 51.605 52.037 0.148 0.000 0.882 284 A CB -0.146 18.898 19.000 0.074 0.000 1.152 284 A HN 0.677 nan 8.150 nan 0.000 0.512 285 Y N 2.584 122.941 120.300 0.095 0.000 2.464 285 Y HA 0.405 4.955 4.550 -0.000 0.000 0.326 285 Y C 0.717 176.637 175.900 0.033 0.000 0.969 285 Y CA -0.011 58.154 58.100 0.109 0.000 1.270 285 Y CB 0.210 38.827 38.460 0.262 0.000 1.103 285 Y HN 1.081 nan 8.280 nan 0.000 0.491 286 E N 1.670 121.641 120.200 -0.381 0.000 3.247 286 E HA -0.431 3.919 4.350 -0.001 0.000 0.424 286 E C 0.223 176.745 176.600 -0.130 0.000 1.544 286 E CA 1.968 58.173 56.400 -0.325 0.000 1.208 286 E CB -0.902 28.522 29.700 -0.461 0.000 1.473 286 E HN 0.737 nan 8.360 nan 0.000 0.472 287 N N 1.319 119.969 118.700 -0.084 0.000 2.299 287 N HA 0.076 4.816 4.740 -0.001 0.000 0.187 287 N C -0.509 174.993 175.510 -0.015 0.000 1.099 287 N CA 0.455 53.481 53.050 -0.041 0.000 0.867 287 N CB 0.401 38.865 38.487 -0.037 0.000 0.974 287 N HN 0.146 nan 8.380 nan 0.000 0.477 288 K N 1.372 121.781 120.400 0.016 0.000 2.213 288 K HA 0.327 4.646 4.320 -0.001 0.000 0.270 288 K C -0.211 176.386 176.600 -0.006 0.000 1.002 288 K CA -0.592 55.697 56.287 0.003 0.000 0.868 288 K CB 1.588 34.093 32.500 0.008 0.000 1.093 288 K HN -0.277 nan 8.250 nan 0.000 0.454 289 R N 3.731 124.208 120.500 -0.038 0.000 2.247 289 R HA 0.355 4.694 4.340 -0.001 0.000 0.329 289 R C -0.199 176.054 176.300 -0.079 0.000 1.014 289 R CA -0.390 55.684 56.100 -0.043 0.000 0.907 289 R CB -0.037 30.234 30.300 -0.049 0.000 1.146 289 R HN 0.582 nan 8.270 nan 0.000 0.499 290 I N 2.367 122.879 120.570 -0.096 0.000 2.315 290 I HA 0.178 4.348 4.170 -0.001 0.000 0.291 290 I C 0.346 176.422 176.117 -0.070 0.000 1.006 290 I CA -0.371 60.838 61.300 -0.151 0.000 1.265 290 I CB 1.565 39.355 38.000 -0.349 0.000 1.387 290 I HN 0.200 nan 8.210 nan 0.000 0.475 291 T N 6.154 120.655 114.554 -0.088 0.000 2.780 291 T HA 0.385 4.735 4.350 -0.001 0.000 0.294 291 T C -0.023 174.629 174.700 -0.081 0.000 0.949 291 T CA -0.357 61.699 62.100 -0.073 0.000 1.074 291 T CB 1.230 70.045 68.868 -0.088 0.000 0.910 291 T HN 0.216 nan 8.240 nan 0.000 0.501 292 V N 4.157 124.045 119.914 -0.044 0.000 2.448 292 V HA 0.361 4.481 4.120 -0.001 0.000 0.295 292 V C -0.011 176.049 176.094 -0.057 0.000 1.025 292 V CA -0.892 61.347 62.300 -0.102 0.000 0.859 292 V CB 1.838 33.551 31.823 -0.184 0.000 0.988 292 V HN 0.839 nan 8.190 nan 0.000 0.431 293 E N 3.182 123.344 120.200 -0.063 0.000 2.133 293 E HA 0.636 4.986 4.350 -0.001 0.000 0.274 293 E C 0.348 176.942 176.600 -0.009 0.000 0.930 293 E CA 0.025 56.407 56.400 -0.030 0.000 0.770 293 E CB 1.878 31.558 29.700 -0.033 0.000 1.104 293 E HN 1.075 nan 8.360 nan 0.000 0.403 294 G N 1.922 110.735 108.800 0.022 0.000 2.663 294 G HA2 0.257 4.217 3.960 -0.001 0.000 0.686 294 G HA3 0.257 4.217 3.960 -0.001 0.000 0.686 294 G C 0.137 175.093 174.900 0.093 0.000 1.288 294 G CA -0.429 44.699 45.100 0.046 0.000 0.836 294 G HN 1.039 nan 8.290 nan 0.000 0.584 295 G N -1.504 107.369 108.800 0.121 0.000 2.756 295 G HA2 0.377 4.336 3.960 -0.001 0.000 0.678 295 G HA3 0.377 4.336 3.960 -0.001 0.000 0.678 295 G C -0.556 174.465 174.900 0.201 0.000 1.349 295 G CA 0.316 45.513 45.100 0.162 0.000 0.847 295 G HN 2.346 nan 8.290 nan 0.000 0.548 296 I N 1.535 122.239 120.570 0.224 0.000 2.447 296 I HA 0.652 4.821 4.170 -0.001 0.000 0.287 296 I C -2.182 174.067 176.117 0.220 0.000 1.023 296 I CA -2.766 58.672 61.300 0.229 0.000 1.083 296 I CB 1.914 40.068 38.000 0.257 0.000 1.245 296 I HN 0.428 nan 8.210 nan 0.000 0.434 297 P HA 0.114 nan 4.420 nan 0.000 0.267 297 P C 0.347 177.755 177.300 0.180 0.000 1.200 297 P CA 0.134 63.370 63.100 0.228 0.000 0.772 297 P CB 0.745 32.556 31.700 0.184 0.000 0.855 298 S N 1.862 117.665 115.700 0.172 0.000 2.414 298 S HA -0.007 4.463 4.470 -0.001 0.000 0.227 298 S C 1.790 176.459 174.600 0.114 0.000 1.022 298 S CA 1.193 59.475 58.200 0.137 0.000 0.958 298 S CB -0.836 62.437 63.200 0.121 0.000 0.797 298 S HN 0.611 nan 8.310 nan 0.000 0.493 299 G N 0.393 109.257 108.800 0.105 0.000 3.181 299 G HA2 0.127 4.087 3.960 -0.001 0.000 0.219 299 G HA3 0.127 4.087 3.960 -0.001 0.000 0.219 299 G C 0.421 175.362 174.900 0.068 0.000 1.182 299 G CA -0.044 45.099 45.100 0.072 0.000 0.791 299 G HN 0.560 nan 8.290 nan 0.000 0.537 300 C N 1.573 120.923 119.300 0.084 0.000 2.676 300 C HA 0.350 4.810 4.460 -0.001 0.000 0.416 300 C C 2.581 177.627 174.990 0.094 0.000 1.299 300 C CA 0.353 59.423 59.018 0.088 0.000 2.048 300 C CB 0.581 28.381 27.740 0.100 0.000 2.713 300 C HN 0.521 nan 8.230 nan 0.000 0.624 301 S N 3.394 119.150 115.700 0.093 0.000 2.419 301 S HA -0.043 4.426 4.470 -0.001 0.000 0.233 301 S C 0.921 175.585 174.600 0.107 0.000 1.016 301 S CA 1.095 59.348 58.200 0.089 0.000 0.974 301 S CB -0.138 63.106 63.200 0.073 0.000 0.786 301 S HN 1.449 nan 8.310 nan 0.000 0.492 302 A N 0.598 123.483 122.820 0.108 0.000 2.674 302 A HA 0.540 4.859 4.320 -0.001 0.000 0.286 302 A C 1.272 178.940 177.584 0.141 0.000 0.980 302 A CA 0.269 52.387 52.037 0.135 0.000 1.028 302 A CB -0.449 18.640 19.000 0.148 0.000 1.199 302 A HN 0.359 nan 8.150 nan 0.000 0.499 303 T N -0.457 114.178 114.554 0.135 0.000 2.720 303 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 303 T C 2.096 176.890 174.700 0.157 0.000 1.037 303 T CA 2.807 64.997 62.100 0.150 0.000 1.144 303 T CB -0.140 68.818 68.868 0.149 0.000 0.864 303 T HN 0.433 nan 8.240 nan 0.000 0.444 304 S N 0.742 116.523 115.700 0.135 0.000 2.356 304 S HA 0.017 4.487 4.470 -0.001 0.000 0.223 304 S C 1.954 176.586 174.600 0.052 0.000 1.032 304 S CA 1.456 59.709 58.200 0.087 0.000 1.005 304 S CB -0.406 62.809 63.200 0.025 0.000 0.867 304 S HN 0.530 nan 8.310 nan 0.000 0.449 305 I N 1.295 121.913 120.570 0.079 0.000 2.226 305 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 305 I C 2.032 178.251 176.117 0.171 0.000 1.100 305 I CA 1.154 62.516 61.300 0.104 0.000 1.374 305 I CB -0.424 37.665 38.000 0.149 0.000 1.057 305 I HN 0.255 nan 8.210 nan 0.000 0.413 306 I N 0.757 121.444 120.570 0.195 0.000 2.179 306 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 306 I C 2.256 178.425 176.117 0.085 0.000 1.088 306 I CA 1.334 62.749 61.300 0.192 0.000 1.357 306 I CB -0.605 37.520 38.000 0.208 0.000 1.051 306 I HN 0.319 nan 8.210 nan 0.000 0.409 307 N N 0.500 119.281 118.700 0.136 0.000 2.120 307 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 307 N C 1.863 177.498 175.510 0.208 0.000 1.024 307 N CA 1.869 55.074 53.050 0.259 0.000 0.852 307 N CB -0.540 38.210 38.487 0.438 0.000 1.003 307 N HN 0.335 nan 8.380 nan 0.000 0.424 308 T N 2.093 116.711 114.554 0.107 0.000 2.708 308 T HA -0.002 4.347 4.350 -0.001 0.000 0.266 308 T C 2.150 176.841 174.700 -0.015 0.000 1.037 308 T CA 0.709 62.836 62.100 0.045 0.000 1.146 308 T CB -0.220 68.657 68.868 0.015 0.000 0.865 308 T HN 0.171 nan 8.240 nan 0.000 0.435 309 I N 0.828 121.408 120.570 0.016 0.000 2.118 309 I HA -0.201 3.969 4.170 -0.001 0.000 0.241 309 I C 2.384 178.331 176.117 -0.284 0.000 1.070 309 I CA 1.399 62.671 61.300 -0.047 0.000 1.327 309 I CB -0.516 37.570 38.000 0.144 0.000 1.034 309 I HN 0.198 nan 8.210 nan 0.000 0.405 310 L N 0.276 121.341 121.223 -0.264 0.000 2.012 310 L HA -0.289 4.051 4.340 -0.001 0.000 0.210 310 L C 2.334 178.826 176.870 -0.630 0.000 1.073 310 L CA 1.972 56.488 54.840 -0.539 0.000 0.748 310 L CB -0.841 40.797 42.059 -0.702 0.000 0.891 310 L HN 0.370 nan 8.230 nan 0.000 0.431 311 N N -0.178 118.399 118.700 -0.205 0.000 2.094 311 N HA -0.241 4.498 4.740 -0.001 0.000 0.191 311 N C 1.697 177.198 175.510 -0.016 0.000 1.023 311 N CA 1.318 54.381 53.050 0.021 0.000 0.857 311 N CB 0.022 38.529 38.487 0.032 0.000 1.013 311 N HN 0.358 nan 8.380 nan 0.000 0.426 312 N N 0.362 118.926 118.700 -0.225 0.000 2.120 312 N HA -0.115 4.625 4.740 -0.001 0.000 0.188 312 N C 1.762 177.088 175.510 -0.306 0.000 1.024 312 N CA 1.038 53.891 53.050 -0.329 0.000 0.852 312 N CB -0.034 37.940 38.487 -0.856 0.000 1.003 312 N HN 0.346 nan 8.380 nan 0.000 0.424 313 I N 0.370 120.684 120.570 -0.426 0.000 2.353 313 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 313 I C 1.913 178.010 176.117 -0.033 0.000 1.119 313 I CA 0.770 61.878 61.300 -0.320 0.000 1.417 313 I CB -0.385 37.306 38.000 -0.515 0.000 1.078 313 I HN 0.055 nan 8.210 nan 0.000 0.421 314 Y N 0.987 121.306 120.300 0.030 0.000 2.081 314 Y HA -0.228 4.323 4.550 0.000 0.000 0.280 314 Y C 2.729 178.656 175.900 0.045 0.000 1.163 314 Y CA 0.911 59.103 58.100 0.153 0.000 1.135 314 Y CB -1.429 37.283 38.460 0.420 0.000 0.970 314 Y HN -0.060 nan 8.280 nan 0.000 0.498 315 V N -0.100 119.987 119.914 0.288 0.000 2.255 315 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 315 V C 2.456 178.469 176.094 -0.134 0.000 1.051 315 V CA 1.774 64.124 62.300 0.084 0.000 1.018 315 V CB -1.066 30.782 31.823 0.041 0.000 0.641 315 V HN 0.332 nan 8.190 nan 0.000 0.445 316 L N -0.547 120.667 121.223 -0.014 0.000 2.079 316 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 316 L C 2.275 179.135 176.870 -0.017 0.000 1.081 316 L CA 2.201 57.066 54.840 0.042 0.000 0.752 316 L CB -0.912 41.228 42.059 0.136 0.000 0.896 316 L HN 0.525 nan 8.230 nan 0.000 0.433 317 Y N -0.101 120.122 120.300 -0.130 0.000 2.163 317 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 317 Y C 2.349 178.117 175.900 -0.220 0.000 1.136 317 Y CA 1.839 59.864 58.100 -0.126 0.000 1.147 317 Y CB -0.493 37.949 38.460 -0.030 0.000 0.987 317 Y HN 0.194 nan 8.280 nan 0.000 0.509 318 A N 0.552 123.166 122.820 -0.343 0.000 1.933 318 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 318 A C 2.241 179.475 177.584 -0.583 0.000 1.175 318 A CA 1.794 53.459 52.037 -0.621 0.000 0.628 318 A CB -1.086 17.281 19.000 -1.055 0.000 0.814 318 A HN 0.578 nan 8.150 nan 0.000 0.444 319 L N -1.401 119.565 121.223 -0.428 0.000 2.109 319 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 319 L C 2.725 179.470 176.870 -0.209 0.000 1.086 319 L CA 1.076 55.743 54.840 -0.288 0.000 0.760 319 L CB -0.357 41.556 42.059 -0.244 0.000 0.910 319 L HN 0.313 nan 8.230 nan 0.000 0.437 320 R N -0.501 119.857 120.500 -0.237 0.000 2.236 320 R HA -0.063 4.277 4.340 -0.001 0.000 0.208 320 R C 2.156 178.287 176.300 -0.282 0.000 1.036 320 R CA 0.432 56.416 56.100 -0.194 0.000 1.001 320 R CB -0.036 30.181 30.300 -0.138 0.000 0.896 320 R HN 0.229 nan 8.270 nan 0.000 0.464 321 R N -0.829 119.400 120.500 -0.453 0.000 2.276 321 R HA -0.056 4.283 4.340 -0.001 0.000 0.196 321 R C 1.242 177.262 176.300 -0.466 0.000 0.961 321 R CA 0.807 56.638 56.100 -0.447 0.000 1.024 321 R CB 0.186 30.150 30.300 -0.559 0.000 0.940 321 R HN 0.207 nan 8.270 nan 0.000 0.480 322 H N -1.772 116.852 119.070 -0.744 0.000 2.501 322 H HA 0.225 4.780 4.556 -0.001 0.000 0.281 322 H C -0.608 174.337 175.328 -0.639 0.000 0.988 322 H CA 0.441 55.993 56.048 -0.825 0.000 1.232 322 H CB 0.358 29.415 29.762 -1.175 0.000 1.455 322 H HN -0.040 nan 8.280 nan 0.000 0.501 323 Y N 0.323 120.451 120.300 -0.287 0.000 2.534 323 Y HA 0.386 4.936 4.550 -0.000 0.000 0.329 323 Y C 0.042 175.821 175.900 -0.203 0.000 1.154 323 Y CA -1.052 56.893 58.100 -0.259 0.000 1.192 323 Y CB 1.323 39.656 38.460 -0.211 0.000 1.275 323 Y HN 0.086 nan 8.280 nan 0.000 0.491 324 E N -0.131 120.082 120.200 0.021 0.000 2.204 324 E HA 0.481 4.831 4.350 -0.001 0.000 0.276 324 E C 0.104 176.680 176.600 -0.041 0.000 0.974 324 E CA 0.129 56.511 56.400 -0.031 0.000 0.815 324 E CB 1.251 30.929 29.700 -0.037 0.000 1.119 324 E HN 0.749 nan 8.360 nan 0.000 0.393 325 G N 2.478 111.253 108.800 -0.043 0.000 2.295 325 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.287 325 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.287 325 G C -0.324 174.537 174.900 -0.064 0.000 1.055 325 G CA 0.292 45.364 45.100 -0.048 0.000 0.922 325 G HN 0.389 nan 8.290 nan 0.000 0.503 326 V N 0.660 120.546 119.914 -0.047 0.000 2.432 326 V HA 0.577 4.697 4.120 -0.001 0.000 0.275 326 V C 0.320 176.419 176.094 0.008 0.000 1.043 326 V CA -0.454 61.826 62.300 -0.034 0.000 0.925 326 V CB 1.534 33.350 31.823 -0.011 0.000 0.985 326 V HN 0.433 nan 8.190 nan 0.000 0.466 327 E N 3.176 123.385 120.200 0.015 0.000 2.447 327 E HA 0.477 4.826 4.350 -0.001 0.000 0.251 327 E C 0.767 177.356 176.600 -0.018 0.000 0.910 327 E CA -0.876 55.530 56.400 0.011 0.000 0.841 327 E CB 1.569 31.264 29.700 -0.007 0.000 1.403 327 E HN 0.366 nan 8.360 nan 0.000 0.400 328 L N 0.926 122.102 121.223 -0.080 0.000 2.395 328 L HA -0.098 4.242 4.340 -0.001 0.000 0.218 328 L C 1.262 177.932 176.870 -0.334 0.000 1.130 328 L CA 0.917 55.615 54.840 -0.236 0.000 0.826 328 L CB -0.141 41.844 42.059 -0.123 0.000 0.941 328 L HN 0.439 nan 8.230 nan 0.000 0.451 329 D N -2.645 117.664 120.400 -0.153 0.000 2.349 329 D HA -0.061 4.578 4.640 -0.001 0.000 0.214 329 D C 1.520 177.830 176.300 0.017 0.000 1.063 329 D CA 0.330 54.284 54.000 -0.076 0.000 0.847 329 D CB -0.153 40.642 40.800 -0.009 0.000 0.933 329 D HN 0.027 nan 8.370 nan 0.000 0.513 330 T N -0.380 114.183 114.554 0.015 0.000 2.995 330 T HA 0.011 4.361 4.350 -0.001 0.000 0.269 330 T C 0.235 175.147 174.700 0.353 0.000 1.091 330 T CA 0.945 63.164 62.100 0.198 0.000 1.128 330 T CB -0.316 68.617 68.868 0.108 0.000 0.891 330 T HN 0.506 nan 8.240 nan 0.000 0.492 331 Y N -1.493 118.896 120.300 0.147 0.000 2.744 331 Y HA 0.722 5.272 4.550 -0.000 0.000 0.330 331 Y C -0.752 175.172 175.900 0.040 0.000 1.263 331 Y CA -1.516 56.659 58.100 0.126 0.000 1.065 331 Y CB 1.300 39.828 38.460 0.114 0.000 1.306 331 Y HN -0.221 nan 8.280 nan 0.000 0.459 332 T N 2.021 116.653 114.554 0.129 0.000 2.900 332 T HA 0.762 5.111 4.350 -0.001 0.000 0.303 332 T C -1.390 173.434 174.700 0.206 0.000 1.142 332 T CA -0.646 61.444 62.100 -0.017 0.000 1.007 332 T CB 1.085 69.784 68.868 -0.281 0.000 1.156 332 T HN 1.081 nan 8.240 nan 0.000 0.490 333 M N 2.908 122.620 119.600 0.187 0.000 2.534 333 M HA 0.768 5.247 4.480 -0.001 0.000 0.280 333 M C -2.173 174.209 176.300 0.138 0.000 1.217 333 M CA -1.061 54.400 55.300 0.268 0.000 0.893 333 M CB 1.924 34.691 32.600 0.279 0.000 1.730 333 M HN 0.490 nan 8.290 nan 0.000 0.483 334 I N 1.400 121.997 120.570 0.044 0.000 2.509 334 I HA 0.810 4.980 4.170 -0.001 0.000 0.293 334 I C -1.228 174.800 176.117 -0.150 0.000 1.020 334 I CA 0.136 61.322 61.300 -0.191 0.000 1.088 334 I CB 2.284 39.949 38.000 -0.560 0.000 1.267 334 I HN 0.864 nan 8.210 nan 0.000 0.430 335 S N 5.873 121.609 115.700 0.060 0.000 2.541 335 S HA 0.575 5.045 4.470 -0.001 0.000 0.280 335 S C -1.756 173.068 174.600 0.374 0.000 1.112 335 S CA -0.364 57.983 58.200 0.246 0.000 0.925 335 S CB 0.824 64.099 63.200 0.125 0.000 1.067 335 S HN 0.515 nan 8.310 nan 0.000 0.479 336 Y N 4.084 124.557 120.300 0.288 0.000 2.609 336 Y HA 0.499 5.048 4.550 -0.001 0.000 0.350 336 Y C 0.757 176.697 175.900 0.067 0.000 1.050 336 Y CA 0.594 58.785 58.100 0.152 0.000 1.290 336 Y CB 0.363 38.855 38.460 0.053 0.000 1.094 336 Y HN 1.214 nan 8.280 nan 0.000 0.583 337 G N 3.520 112.394 108.800 0.123 0.000 2.559 337 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.282 337 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.282 337 G C 0.700 175.545 174.900 -0.090 0.000 1.177 337 G CA 0.684 45.864 45.100 0.133 0.000 0.960 337 G HN 0.658 nan 8.290 nan 0.000 0.540 338 D N 1.276 121.558 120.400 -0.196 0.000 2.348 338 D HA 0.165 4.805 4.640 -0.001 0.000 0.211 338 D C 0.545 176.743 176.300 -0.170 0.000 0.998 338 D CA 0.756 54.350 54.000 -0.676 0.000 0.873 338 D CB -0.192 40.375 40.800 -0.389 0.000 0.925 338 D HN 0.333 nan 8.370 nan 0.000 0.524 339 D N 0.370 120.781 120.400 0.019 0.000 2.390 339 D HA 0.348 4.988 4.640 -0.001 0.000 0.249 339 D C -0.576 175.917 176.300 0.323 0.000 1.144 339 D CA -0.234 53.850 54.000 0.140 0.000 0.880 339 D CB 0.722 41.525 40.800 0.006 0.000 1.182 339 D HN 0.110 nan 8.370 nan 0.000 0.451 340 I N 2.850 123.614 120.570 0.323 0.000 2.752 340 I HA 0.379 4.548 4.170 -0.001 0.000 0.295 340 I C -1.841 174.329 176.117 0.088 0.000 1.219 340 I CA -0.657 60.781 61.300 0.230 0.000 1.030 340 I CB 2.176 40.296 38.000 0.201 0.000 1.259 340 I HN 0.093 nan 8.210 nan 0.000 0.423 341 V N 7.288 127.132 119.914 -0.117 0.000 2.447 341 V HA 0.566 4.686 4.120 -0.001 0.000 0.292 341 V C -0.531 175.491 176.094 -0.121 0.000 1.021 341 V CA -0.592 61.545 62.300 -0.272 0.000 0.850 341 V CB 1.601 32.981 31.823 -0.739 0.000 1.005 341 V HN 0.569 nan 8.190 nan 0.000 0.426 342 V N 3.237 123.185 119.914 0.055 0.000 2.732 342 V HA 0.990 5.110 4.120 -0.001 0.000 0.310 342 V C 0.298 176.658 176.094 0.444 0.000 1.053 342 V CA -0.358 62.111 62.300 0.282 0.000 0.957 342 V CB 1.868 33.855 31.823 0.274 0.000 1.018 342 V HN 1.044 nan 8.190 nan 0.000 0.452 343 A N 2.047 125.154 122.820 0.480 0.000 2.574 343 A HA 0.911 5.230 4.320 -0.001 0.000 0.297 343 A C -0.715 177.047 177.584 0.296 0.000 1.062 343 A CA -0.340 51.894 52.037 0.328 0.000 0.686 343 A CB 2.157 21.209 19.000 0.088 0.000 1.285 343 A HN 1.007 nan 8.150 nan 0.000 0.403 344 S N -0.508 115.448 115.700 0.427 0.000 2.578 344 S HA 0.465 4.934 4.470 -0.001 0.000 0.272 344 S C -0.959 173.908 174.600 0.446 0.000 1.145 344 S CA -0.329 58.178 58.200 0.512 0.000 0.835 344 S CB 1.376 64.963 63.200 0.645 0.000 1.104 344 S HN 0.587 nan 8.310 nan 0.000 0.458 345 D N 0.616 121.209 120.400 0.321 0.000 2.305 345 D HA 0.147 4.786 4.640 -0.001 0.000 0.206 345 D C -0.229 176.059 176.300 -0.021 0.000 0.974 345 D CA 0.852 54.886 54.000 0.056 0.000 0.871 345 D CB 0.040 40.755 40.800 -0.143 0.000 0.947 345 D HN 0.492 nan 8.370 nan 0.000 0.516 346 Y N 1.502 121.914 120.300 0.186 0.000 2.346 346 Y HA 0.096 4.645 4.550 -0.001 0.000 0.330 346 Y C 0.792 176.821 175.900 0.214 0.000 1.178 346 Y CA -0.446 57.730 58.100 0.127 0.000 1.331 346 Y CB 0.546 39.026 38.460 0.033 0.000 1.253 346 Y HN -0.268 nan 8.280 nan 0.000 0.529 347 D N 3.890 124.479 120.400 0.314 0.000 2.671 347 D HA 0.125 4.765 4.640 -0.001 0.000 0.228 347 D C -0.222 176.275 176.300 0.328 0.000 1.102 347 D CA 0.193 54.388 54.000 0.324 0.000 1.044 347 D CB -0.419 40.517 40.800 0.226 0.000 1.113 347 D HN 0.367 nan 8.370 nan 0.000 0.480 348 L N 0.650 122.105 121.223 0.386 0.000 2.485 348 L HA 0.052 4.392 4.340 -0.001 0.000 0.275 348 L C 1.014 178.061 176.870 0.295 0.000 1.207 348 L CA 0.087 55.038 54.840 0.185 0.000 0.855 348 L CB 0.471 42.484 42.059 -0.076 0.000 1.114 348 L HN 0.015 nan 8.230 nan 0.000 0.485 349 D N 1.779 122.352 120.400 0.288 0.000 2.500 349 D HA 0.126 4.766 4.640 -0.001 0.000 0.219 349 D C 0.644 176.918 176.300 -0.044 0.000 1.137 349 D CA -0.177 53.942 54.000 0.199 0.000 0.946 349 D CB 0.427 41.360 40.800 0.222 0.000 1.022 349 D HN 0.273 nan 8.370 nan 0.000 0.518 350 F N 1.435 121.232 119.950 -0.254 0.000 2.234 350 F HA -0.083 4.443 4.527 -0.002 0.000 0.299 350 F C 2.251 177.838 175.800 -0.355 0.000 1.087 350 F CA 0.818 58.469 58.000 -0.581 0.000 1.340 350 F CB 0.141 38.383 39.000 -1.264 0.000 1.031 350 F HN 0.344 nan 8.300 nan 0.000 0.500 351 E N 0.419 120.703 120.200 0.139 0.000 2.153 351 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 351 E C 2.046 178.677 176.600 0.053 0.000 0.988 351 E CA 1.225 57.763 56.400 0.231 0.000 0.811 351 E CB -0.267 29.583 29.700 0.249 0.000 0.746 351 E HN 0.259 nan 8.360 nan 0.000 0.466 352 A N -0.230 122.544 122.820 -0.077 0.000 2.119 352 A HA 0.057 4.377 4.320 -0.001 0.000 0.216 352 A C 1.883 179.273 177.584 -0.322 0.000 1.152 352 A CA 0.422 52.326 52.037 -0.223 0.000 0.708 352 A CB -0.274 18.517 19.000 -0.349 0.000 0.805 352 A HN 0.308 nan 8.150 nan 0.000 0.460 353 L N -0.892 120.157 121.223 -0.290 0.000 2.554 353 L HA -0.020 4.319 4.340 -0.001 0.000 0.226 353 L C 2.117 179.080 176.870 0.155 0.000 1.137 353 L CA 0.345 55.093 54.840 -0.154 0.000 0.863 353 L CB -0.247 41.606 42.059 -0.344 0.000 0.985 353 L HN 0.330 nan 8.230 nan 0.000 0.451 354 K N 0.890 121.349 120.400 0.097 0.000 2.009 354 K HA -0.153 4.166 4.320 -0.001 0.000 0.210 354 K C -0.435 176.236 176.600 0.119 0.000 1.049 354 K CA 1.574 57.947 56.287 0.143 0.000 0.929 354 K CB -1.090 31.472 32.500 0.103 0.000 0.714 354 K HN 0.276 nan 8.250 nan 0.000 0.440 355 P HA -0.134 nan 4.420 nan 0.000 0.222 355 P C 0.588 177.799 177.300 -0.149 0.000 1.147 355 P CA 1.519 64.553 63.100 -0.109 0.000 0.790 355 P CB -0.029 31.533 31.700 -0.231 0.000 0.780 356 H N -1.839 117.215 119.070 -0.025 0.000 2.436 356 H HA 0.074 4.630 4.556 0.000 0.000 0.294 356 H C 1.664 176.976 175.328 -0.027 0.000 1.048 356 H CA 1.002 57.001 56.048 -0.082 0.000 1.353 356 H CB -0.773 28.841 29.762 -0.246 0.000 1.414 356 H HN 0.074 nan 8.280 nan 0.000 0.536 357 F N 0.814 120.834 119.950 0.117 0.000 2.325 357 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 357 F C 2.164 177.980 175.800 0.027 0.000 1.090 357 F CA 0.724 58.776 58.000 0.086 0.000 1.392 357 F CB 0.176 39.227 39.000 0.084 0.000 1.053 357 F HN -0.047 nan 8.300 nan 0.000 0.521 358 K N 0.287 120.793 120.400 0.177 0.000 2.211 358 K HA -0.093 4.227 4.320 -0.001 0.000 0.203 358 K C 2.175 178.792 176.600 0.029 0.000 1.050 358 K CA 1.337 57.672 56.287 0.080 0.000 0.945 358 K CB -0.623 31.903 32.500 0.042 0.000 0.732 358 K HN 0.313 nan 8.250 nan 0.000 0.451 359 S N 0.353 116.076 115.700 0.038 0.000 2.500 359 S HA -0.053 4.417 4.470 -0.001 0.000 0.239 359 S C 1.799 176.375 174.600 -0.041 0.000 0.989 359 S CA 0.679 58.896 58.200 0.027 0.000 0.951 359 S CB -0.252 63.015 63.200 0.111 0.000 0.759 359 S HN 0.222 nan 8.310 nan 0.000 0.523 360 L N 0.230 121.399 121.223 -0.088 0.000 2.616 360 L HA 0.396 4.736 4.340 -0.001 0.000 0.229 360 L C 1.847 178.610 176.870 -0.178 0.000 1.110 360 L CA 0.352 55.046 54.840 -0.243 0.000 0.884 360 L CB -0.195 41.582 42.059 -0.471 0.000 1.115 360 L HN 0.544 nan 8.230 nan 0.000 0.481 361 G N -0.464 108.288 108.800 -0.080 0.000 2.175 361 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.244 361 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.244 361 G C 0.182 175.074 174.900 -0.014 0.000 0.982 361 G CA -0.313 44.758 45.100 -0.049 0.000 0.641 361 G HN 0.268 nan 8.290 nan 0.000 0.527 362 Q N 0.528 120.346 119.800 0.030 0.000 2.222 362 Q HA 0.633 4.973 4.340 -0.001 0.000 0.252 362 Q C -0.449 175.673 176.000 0.204 0.000 0.926 362 Q CA 0.057 55.959 55.803 0.164 0.000 0.899 362 Q CB 1.705 30.625 28.738 0.303 0.000 1.250 362 Q HN 0.220 nan 8.270 nan 0.000 0.441 363 T N 2.776 117.448 114.554 0.196 0.000 2.809 363 T HA 0.587 4.936 4.350 -0.001 0.000 0.284 363 T C 0.216 174.923 174.700 0.012 0.000 0.992 363 T CA -0.572 61.588 62.100 0.101 0.000 0.957 363 T CB 0.344 69.254 68.868 0.069 0.000 0.942 363 T HN 0.494 nan 8.240 nan 0.000 0.439 364 I N 1.229 121.746 120.570 -0.089 0.000 2.412 364 I HA 0.882 5.052 4.170 -0.001 0.000 0.296 364 I C -0.214 175.895 176.117 -0.013 0.000 0.987 364 I CA -0.702 60.462 61.300 -0.227 0.000 1.180 364 I CB 2.001 39.691 38.000 -0.517 0.000 1.340 364 I HN 0.617 nan 8.210 nan 0.000 0.455 365 T N 2.265 116.783 114.554 -0.061 0.000 2.916 365 T HA 0.570 4.920 4.350 -0.001 0.000 0.305 365 T C -3.016 171.455 174.700 -0.381 0.000 1.119 365 T CA -1.870 60.111 62.100 -0.199 0.000 1.008 365 T CB 1.807 70.578 68.868 -0.162 0.000 1.129 365 T HN 0.522 nan 8.240 nan 0.000 0.480 366 P HA 0.250 nan 4.420 nan 0.000 0.268 366 P C 0.946 178.064 177.300 -0.304 0.000 1.204 366 P CA -0.180 62.476 63.100 -0.740 0.000 0.768 366 P CB 0.670 31.838 31.700 -0.885 0.000 0.842 367 A N 4.628 127.350 122.820 -0.163 0.000 1.849 367 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 367 A C 0.877 178.417 177.584 -0.072 0.000 1.202 367 A CA 1.698 53.685 52.037 -0.083 0.000 0.629 367 A CB -1.405 17.577 19.000 -0.030 0.000 0.834 367 A HN 0.703 nan 8.150 nan 0.000 0.447 368 D N -0.089 120.274 120.400 -0.062 0.000 2.390 368 D HA 0.173 4.813 4.640 -0.001 0.000 0.249 368 D C -0.290 175.972 176.300 -0.063 0.000 1.144 368 D CA -0.004 53.982 54.000 -0.024 0.000 0.880 368 D CB 0.843 41.661 40.800 0.030 0.000 1.182 368 D HN 0.367 nan 8.370 nan 0.000 0.451 369 K N 1.155 121.532 120.400 -0.038 0.000 2.681 369 K HA 0.081 4.401 4.320 -0.001 0.000 0.211 369 K C 1.173 177.757 176.600 -0.027 0.000 1.075 369 K CA -0.220 56.036 56.287 -0.051 0.000 1.141 369 K CB 0.382 32.854 32.500 -0.046 0.000 0.896 369 K HN 0.494 nan 8.250 nan 0.000 0.470 370 S N -0.508 115.186 115.700 -0.010 0.000 2.421 370 S HA 0.018 4.488 4.470 -0.001 0.000 0.224 370 S C 0.687 175.287 174.600 0.000 0.000 1.035 370 S CA 0.282 58.485 58.200 0.006 0.000 0.953 370 S CB 0.131 63.348 63.200 0.029 0.000 0.810 370 S HN 0.112 nan 8.310 nan 0.000 0.497 371 D N 2.000 122.394 120.400 -0.010 0.000 2.256 371 D HA 0.290 4.930 4.640 -0.001 0.000 0.250 371 D C -0.547 175.724 176.300 -0.049 0.000 1.093 371 D CA -0.061 53.930 54.000 -0.015 0.000 0.882 371 D CB 1.185 41.979 40.800 -0.010 0.000 1.185 371 D HN 0.295 nan 8.370 nan 0.000 0.437 372 K N 1.541 121.923 120.400 -0.030 0.000 2.502 372 K HA 0.435 4.755 4.320 -0.001 0.000 0.244 372 K C 0.414 176.988 176.600 -0.044 0.000 1.249 372 K CA -0.415 55.849 56.287 -0.039 0.000 1.193 372 K CB 0.262 32.753 32.500 -0.015 0.000 1.674 372 K HN 0.617 nan 8.250 nan 0.000 0.302 373 G N 0.762 109.497 108.800 -0.107 0.000 2.347 373 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.477 373 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.477 373 G C -1.131 173.682 174.900 -0.144 0.000 1.349 373 G CA -1.244 43.786 45.100 -0.116 0.000 1.000 373 G HN 0.179 nan 8.290 nan 0.000 0.605 374 F N 0.240 120.218 119.950 0.048 0.000 2.484 374 F HA 0.476 5.002 4.527 -0.001 0.000 0.360 374 F C 1.372 177.238 175.800 0.110 0.000 1.101 374 F CA 0.610 58.659 58.000 0.080 0.000 1.251 374 F CB 1.342 40.442 39.000 0.168 0.000 1.132 374 F HN 0.548 nan 8.300 nan 0.000 0.570 375 V N 2.011 122.070 119.914 0.242 0.000 3.074 375 V HA 0.666 4.786 4.120 -0.001 0.000 0.314 375 V C -0.644 175.555 176.094 0.174 0.000 1.117 375 V CA -1.312 61.101 62.300 0.188 0.000 1.014 375 V CB 1.750 33.648 31.823 0.124 0.000 1.057 375 V HN 0.631 nan 8.190 nan 0.000 0.438 376 L N 1.597 122.929 121.223 0.180 0.000 2.431 376 L HA 0.789 5.129 4.340 -0.001 0.000 0.260 376 L C 1.516 178.433 176.870 0.078 0.000 1.098 376 L CA 0.162 55.066 54.840 0.107 0.000 0.800 376 L CB 1.124 43.279 42.059 0.159 0.000 1.210 376 L HN 1.216 nan 8.230 nan 0.000 0.465 377 G N -0.766 108.023 108.800 -0.019 0.000 2.195 377 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.246 377 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.246 377 G C 0.062 174.933 174.900 -0.047 0.000 0.984 377 G CA -0.282 44.806 45.100 -0.019 0.000 0.633 377 G HN 0.657 nan 8.290 nan 0.000 0.525 378 H N 1.603 120.551 119.070 -0.203 0.000 2.732 378 H HA 0.557 5.113 4.556 -0.001 0.000 0.351 378 H C 1.101 176.320 175.328 -0.182 0.000 1.090 378 H CA 0.978 56.919 56.048 -0.177 0.000 1.431 378 H CB 1.132 30.770 29.762 -0.206 0.000 1.447 378 H HN 0.526 nan 8.280 nan 0.000 0.582 379 S N 1.789 117.460 115.700 -0.050 0.000 2.786 379 S HA 0.212 4.681 4.470 -0.001 0.000 0.307 379 S C 1.150 175.726 174.600 -0.040 0.000 1.121 379 S CA -0.788 57.388 58.200 -0.040 0.000 0.975 379 S CB 1.065 64.255 63.200 -0.017 0.000 1.220 379 S HN 0.499 nan 8.310 nan 0.000 0.550 380 I N 1.476 122.005 120.570 -0.068 0.000 2.493 380 I HA -0.076 4.093 4.170 -0.001 0.000 0.254 380 I C 2.164 178.270 176.117 -0.019 0.000 1.160 380 I CA 1.949 63.125 61.300 -0.207 0.000 1.445 380 I CB -0.735 37.035 38.000 -0.384 0.000 1.086 380 I HN 0.939 nan 8.210 nan 0.000 0.433 381 T N -3.540 111.087 114.554 0.121 0.000 3.194 381 T HA 0.064 4.413 4.350 -0.001 0.000 0.251 381 T C 1.137 175.985 174.700 0.247 0.000 1.132 381 T CA 0.478 62.736 62.100 0.264 0.000 1.028 381 T CB -0.351 68.648 68.868 0.218 0.000 0.976 381 T HN 0.265 nan 8.240 nan 0.000 0.535 382 D N 1.154 121.664 120.400 0.184 0.000 2.423 382 D HA 0.164 4.803 4.640 -0.001 0.000 0.212 382 D C 1.240 177.699 176.300 0.265 0.000 1.060 382 D CA 0.237 54.355 54.000 0.198 0.000 0.872 382 D CB 0.739 41.605 40.800 0.110 0.000 1.012 382 D HN 0.526 nan 8.370 nan 0.000 0.503 383 V N -1.068 118.975 119.914 0.215 0.000 3.369 383 V HA 0.706 4.826 4.120 -0.001 0.000 0.309 383 V C 0.222 176.422 176.094 0.177 0.000 1.069 383 V CA -0.307 62.085 62.300 0.153 0.000 1.042 383 V CB 1.539 33.379 31.823 0.027 0.000 1.192 383 V HN -0.158 nan 8.190 nan 0.000 0.447 384 T N 1.829 116.438 114.554 0.092 0.000 2.886 384 T HA 0.652 5.001 4.350 -0.001 0.000 0.292 384 T C -1.566 173.266 174.700 0.221 0.000 1.012 384 T CA 0.036 62.146 62.100 0.018 0.000 0.982 384 T CB 1.155 69.898 68.868 -0.208 0.000 1.018 384 T HN 0.741 nan 8.240 nan 0.000 0.451 385 F N 4.287 124.306 119.950 0.115 0.000 2.557 385 F HA 0.522 5.049 4.527 -0.001 0.000 0.316 385 F C -0.025 175.909 175.800 0.222 0.000 1.141 385 F CA -1.338 56.762 58.000 0.167 0.000 0.922 385 F CB 0.785 39.910 39.000 0.209 0.000 1.194 385 F HN 0.570 nan 8.300 nan 0.000 0.443 386 L N 6.130 127.079 121.223 -0.457 0.000 3.634 386 L HA -0.350 3.990 4.340 -0.001 0.000 0.423 386 L C 0.669 177.401 176.870 -0.229 0.000 1.253 386 L CA 0.781 55.373 54.840 -0.414 0.000 0.885 386 L CB -1.518 40.281 42.059 -0.433 0.000 1.789 386 L HN 0.884 nan 8.230 nan 0.000 0.904 387 K N -1.861 118.445 120.400 -0.157 0.000 3.088 387 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 387 K C 0.253 176.765 176.600 -0.146 0.000 1.111 387 K CA 1.504 57.712 56.287 -0.132 0.000 0.803 387 K CB -0.699 31.725 32.500 -0.127 0.000 1.226 387 K HN 0.576 nan 8.250 nan 0.000 0.485 388 R N -0.180 120.245 120.500 -0.126 0.000 2.686 388 R HA 0.420 4.760 4.340 -0.001 0.000 0.286 388 R C -0.531 175.736 176.300 -0.055 0.000 0.969 388 R CA -0.977 55.039 56.100 -0.141 0.000 0.898 388 R CB 1.284 31.371 30.300 -0.355 0.000 1.183 388 R HN 0.116 nan 8.270 nan 0.000 0.456 389 H N 0.448 119.508 119.070 -0.018 0.000 2.499 389 H HA 0.288 4.843 4.556 -0.001 0.000 0.352 389 H C -0.704 174.729 175.328 0.176 0.000 1.237 389 H CA 0.109 56.221 56.048 0.106 0.000 1.343 389 H CB 0.781 30.526 29.762 -0.027 0.000 1.578 389 H HN 0.352 nan 8.280 nan 0.000 0.577 390 F N 1.462 121.749 119.950 0.561 0.000 2.308 390 F HA 0.246 4.773 4.527 -0.001 0.000 0.370 390 F C 0.255 176.477 175.800 0.703 0.000 1.100 390 F CA -0.165 58.175 58.000 0.566 0.000 1.108 390 F CB 0.221 39.365 39.000 0.240 0.000 1.293 390 F HN 0.397 nan 8.300 nan 0.000 0.478 391 H N 2.346 121.715 119.070 0.498 0.000 2.569 391 H HA 0.422 4.978 4.556 -0.001 0.000 0.357 391 H C -0.618 174.831 175.328 0.202 0.000 1.153 391 H CA -1.378 54.843 56.048 0.289 0.000 1.193 391 H CB 2.394 32.236 29.762 0.132 0.000 1.602 391 H HN 0.385 nan 8.280 nan 0.000 0.523 392 M N 2.241 121.875 119.600 0.058 0.000 2.180 392 M HA 0.073 4.552 4.480 -0.001 0.000 0.358 392 M C -0.762 175.359 176.300 -0.298 0.000 1.233 392 M CA -0.270 54.931 55.300 -0.166 0.000 1.114 392 M CB 0.481 32.950 32.600 -0.219 0.000 1.594 392 M HN 0.471 nan 8.290 nan 0.000 0.467 393 D N 2.988 123.324 120.400 -0.106 0.000 2.339 393 D HA 0.128 4.768 4.640 -0.001 0.000 0.241 393 D C 0.023 176.279 176.300 -0.073 0.000 1.183 393 D CA 0.274 54.234 54.000 -0.066 0.000 0.859 393 D CB 0.306 41.303 40.800 0.329 0.000 1.067 393 D HN 0.643 nan 8.370 nan 0.000 0.484 394 Y N 1.978 122.338 120.300 0.100 0.000 2.352 394 Y HA 0.005 4.555 4.550 -0.001 0.000 0.292 394 Y C 2.439 178.367 175.900 0.047 0.000 1.136 394 Y CA 0.511 58.637 58.100 0.043 0.000 1.227 394 Y CB 0.160 38.635 38.460 0.025 0.000 0.991 394 Y HN 0.555 nan 8.280 nan 0.000 0.545 395 G N -0.739 108.206 108.800 0.243 0.000 2.511 395 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 395 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 395 G C 1.546 176.522 174.900 0.126 0.000 1.133 395 G CA 1.497 46.729 45.100 0.219 0.000 0.792 395 G HN 0.467 nan 8.290 nan 0.000 0.539 396 T N -5.093 109.493 114.554 0.054 0.000 2.964 396 T HA 0.395 4.744 4.350 -0.001 0.000 0.250 396 T C 1.860 176.186 174.700 -0.624 0.000 0.982 396 T CA 0.991 62.924 62.100 -0.278 0.000 0.959 396 T CB 0.436 69.172 68.868 -0.221 0.000 1.141 396 T HN 1.296 nan 8.240 nan 0.000 0.494 397 G N 1.335 109.948 108.800 -0.313 0.000 2.176 397 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.253 397 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.253 397 G C -0.174 174.587 174.900 -0.231 0.000 0.979 397 G CA -0.011 44.922 45.100 -0.278 0.000 0.641 397 G HN 0.519 nan 8.290 nan 0.000 0.530 398 F N 0.049 120.054 119.950 0.092 0.000 2.370 398 F HA 0.714 5.241 4.527 -0.001 0.000 0.319 398 F C 0.935 176.849 175.800 0.191 0.000 1.129 398 F CA -1.728 56.358 58.000 0.144 0.000 1.109 398 F CB 0.222 39.313 39.000 0.151 0.000 1.262 398 F HN 0.032 nan 8.300 nan 0.000 0.534 399 Y N 0.895 121.521 120.300 0.542 0.000 2.309 399 Y HA 0.357 4.906 4.550 -0.001 0.000 0.327 399 Y C 0.252 176.491 175.900 0.564 0.000 1.172 399 Y CA -0.362 58.041 58.100 0.504 0.000 1.280 399 Y CB 0.801 39.573 38.460 0.519 0.000 1.234 399 Y HN 0.399 nan 8.280 nan 0.000 0.512 400 K N 3.299 124.031 120.400 0.552 0.000 2.427 400 K HA 0.527 4.847 4.320 -0.001 0.000 0.252 400 K C -3.379 173.174 176.600 -0.078 0.000 0.931 400 K CA -2.313 54.066 56.287 0.154 0.000 0.793 400 K CB 2.384 34.799 32.500 -0.142 0.000 1.211 400 K HN 0.172 nan 8.250 nan 0.000 0.426 401 P HA 0.054 nan 4.420 nan 0.000 0.276 401 P C -0.637 176.330 177.300 -0.554 0.000 1.264 401 P CA -0.372 62.168 63.100 -0.933 0.000 0.769 401 P CB 0.928 31.698 31.700 -1.549 0.000 0.840 402 V N 5.803 125.529 119.914 -0.312 0.000 2.378 402 V HA 0.338 4.458 4.120 -0.001 0.000 0.288 402 V C 0.674 176.690 176.094 -0.131 0.000 1.016 402 V CA -0.515 61.653 62.300 -0.220 0.000 0.840 402 V CB 1.333 32.951 31.823 -0.341 0.000 0.994 402 V HN 0.493 nan 8.190 nan 0.000 0.431 403 M N 3.322 122.860 119.600 -0.103 0.000 2.288 403 M HA 0.615 5.095 4.480 -0.001 0.000 0.334 403 M C 0.658 176.944 176.300 -0.024 0.000 1.150 403 M CA -0.260 55.006 55.300 -0.057 0.000 1.118 403 M CB 1.306 33.846 32.600 -0.100 0.000 1.501 403 M HN 0.712 nan 8.290 nan 0.000 0.462 404 A N 1.398 124.232 122.820 0.024 0.000 2.483 404 A HA 0.132 4.451 4.320 -0.001 0.000 0.238 404 A C 1.019 178.564 177.584 -0.065 0.000 1.070 404 A CA -0.179 51.863 52.037 0.008 0.000 0.770 404 A CB 0.115 19.149 19.000 0.057 0.000 1.008 404 A HN 0.949 nan 8.150 nan 0.000 0.497 405 S N 0.952 116.603 115.700 -0.081 0.000 2.419 405 S HA -0.101 4.368 4.470 -0.001 0.000 0.233 405 S C 1.901 176.384 174.600 -0.195 0.000 1.016 405 S CA 1.266 59.378 58.200 -0.145 0.000 0.974 405 S CB -0.129 62.994 63.200 -0.129 0.000 0.786 405 S HN 0.691 nan 8.310 nan 0.000 0.492 406 K N 1.160 121.489 120.400 -0.118 0.000 2.057 406 K HA 0.033 4.352 4.320 -0.001 0.000 0.206 406 K C 2.226 178.719 176.600 -0.179 0.000 1.050 406 K CA 1.177 57.404 56.287 -0.101 0.000 0.935 406 K CB -1.212 31.306 32.500 0.031 0.000 0.715 406 K HN 0.327 nan 8.250 nan 0.000 0.439 407 T N 2.577 117.038 114.554 -0.154 0.000 2.708 407 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 407 T C 2.107 176.644 174.700 -0.272 0.000 1.037 407 T CA 1.079 63.046 62.100 -0.222 0.000 1.146 407 T CB -0.263 68.529 68.868 -0.126 0.000 0.865 407 T HN 0.079 nan 8.240 nan 0.000 0.435 408 L N 0.693 121.772 121.223 -0.239 0.000 2.046 408 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 408 L C 2.776 179.443 176.870 -0.338 0.000 1.077 408 L CA 1.411 56.093 54.840 -0.264 0.000 0.747 408 L CB -0.614 41.290 42.059 -0.259 0.000 0.896 408 L HN 0.334 nan 8.230 nan 0.000 0.432 409 E N 0.162 120.098 120.200 -0.440 0.000 2.077 409 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 409 E C 2.309 178.755 176.600 -0.257 0.000 0.989 409 E CA 1.201 57.255 56.400 -0.576 0.000 0.800 409 E CB -0.166 29.113 29.700 -0.701 0.000 0.746 409 E HN 0.523 nan 8.360 nan 0.000 0.452 410 A N 1.216 123.839 122.820 -0.328 0.000 1.898 410 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 410 A C 2.167 179.668 177.584 -0.138 0.000 1.181 410 A CA 0.943 52.761 52.037 -0.365 0.000 0.620 410 A CB -0.524 17.759 19.000 -1.195 0.000 0.819 410 A HN 0.127 nan 8.150 nan 0.000 0.442 411 I N -0.401 120.061 120.570 -0.181 0.000 2.226 411 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 411 I C 1.993 178.106 176.117 -0.007 0.000 1.100 411 I CA 1.153 62.402 61.300 -0.085 0.000 1.374 411 I CB -0.265 37.660 38.000 -0.125 0.000 1.057 411 I HN 0.255 nan 8.210 nan 0.000 0.413 412 L N -0.371 120.842 121.223 -0.016 0.000 2.554 412 L HA -0.019 4.321 4.340 -0.001 0.000 0.226 412 L C 2.314 179.314 176.870 0.217 0.000 1.137 412 L CA 0.334 55.225 54.840 0.085 0.000 0.863 412 L CB -0.271 41.858 42.059 0.115 0.000 0.985 412 L HN 0.112 nan 8.230 nan 0.000 0.451 413 S N -0.671 115.107 115.700 0.131 0.000 2.436 413 S HA 0.115 4.584 4.470 -0.001 0.000 0.228 413 S C 0.304 174.711 174.600 -0.323 0.000 1.014 413 S CA 0.691 58.866 58.200 -0.042 0.000 0.950 413 S CB 0.058 63.206 63.200 -0.087 0.000 0.784 413 S HN 0.125 nan 8.310 nan 0.000 0.504 414 F N 0.160 120.181 119.950 0.119 0.000 2.577 414 F HA 0.764 5.291 4.527 -0.001 0.000 0.318 414 F C -0.013 175.810 175.800 0.038 0.000 1.065 414 F CA -0.957 57.089 58.000 0.076 0.000 0.929 414 F CB 1.792 40.831 39.000 0.064 0.000 1.237 414 F HN -0.053 nan 8.300 nan 0.000 0.468 415 A N 1.699 124.646 122.820 0.213 0.000 2.605 415 A HA 0.704 5.024 4.320 -0.001 0.000 0.294 415 A C -1.371 176.267 177.584 0.090 0.000 1.062 415 A CA -1.148 50.951 52.037 0.104 0.000 0.682 415 A CB 1.593 20.615 19.000 0.036 0.000 1.278 415 A HN 0.685 nan 8.150 nan 0.000 0.410 416 R N 0.510 121.044 120.500 0.056 0.000 2.441 416 R HA 0.666 5.006 4.340 -0.001 0.000 0.284 416 R C 0.241 176.566 176.300 0.041 0.000 1.070 416 R CA 0.097 56.226 56.100 0.048 0.000 1.047 416 R CB -0.454 29.867 30.300 0.034 0.000 1.016 416 R HN 1.293 nan 8.270 nan 0.000 0.477 417 R N 1.160 121.688 120.500 0.046 0.000 2.494 417 R HA 0.261 4.600 4.340 -0.001 0.000 0.291 417 R C 1.514 177.839 176.300 0.042 0.000 0.953 417 R CA 0.802 56.931 56.100 0.048 0.000 1.098 417 R CB -1.666 28.661 30.300 0.045 0.000 0.911 417 R HN 1.336 nan 8.270 nan 0.000 0.407 418 G N 0.878 109.710 108.800 0.053 0.000 2.143 418 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.249 418 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.249 418 G C 0.793 175.714 174.900 0.036 0.000 0.981 418 G CA 1.367 46.499 45.100 0.054 0.000 0.665 418 G HN 2.100 nan 8.290 nan 0.000 0.528 419 T N -2.390 112.170 114.554 0.011 0.000 3.170 419 T HA 0.471 4.820 4.350 -0.001 0.000 0.288 419 T C 1.975 176.627 174.700 -0.080 0.000 0.992 419 T CA 0.756 62.844 62.100 -0.020 0.000 0.909 419 T CB 0.027 68.885 68.868 -0.017 0.000 1.133 419 T HN 0.122 nan 8.240 nan 0.000 0.530 420 I N 1.979 122.475 120.570 -0.123 0.000 2.127 420 I HA -0.113 4.056 4.170 -0.001 0.000 0.241 420 I C 2.706 178.543 176.117 -0.466 0.000 1.075 420 I CA 1.489 62.590 61.300 -0.331 0.000 1.334 420 I CB -0.899 36.799 38.000 -0.503 0.000 1.040 420 I HN 0.277 nan 8.210 nan 0.000 0.405 421 Q N 1.023 120.611 119.800 -0.353 0.000 2.084 421 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 421 Q C 2.209 178.132 176.000 -0.128 0.000 0.978 421 Q CA 2.010 57.697 55.803 -0.192 0.000 0.844 421 Q CB -0.360 28.451 28.738 0.122 0.000 0.898 421 Q HN 0.605 nan 8.270 nan 0.000 0.426 422 E N -0.593 119.554 120.200 -0.088 0.000 2.274 422 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 422 E C 1.664 178.212 176.600 -0.086 0.000 0.996 422 E CA 0.795 57.157 56.400 -0.065 0.000 0.840 422 E CB 0.011 29.688 29.700 -0.038 0.000 0.772 422 E HN 0.330 nan 8.360 nan 0.000 0.491 423 K N 0.234 120.559 120.400 -0.125 0.000 2.098 423 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 423 K C 2.088 178.605 176.600 -0.139 0.000 1.051 423 K CA 0.484 56.698 56.287 -0.121 0.000 0.957 423 K CB 0.028 32.451 32.500 -0.129 0.000 0.738 423 K HN 0.129 nan 8.250 nan 0.000 0.447 424 L N 1.191 122.282 121.223 -0.221 0.000 2.013 424 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 424 L C 2.447 179.249 176.870 -0.113 0.000 1.073 424 L CA 1.470 56.190 54.840 -0.200 0.000 0.753 424 L CB -0.473 41.382 42.059 -0.341 0.000 0.890 424 L HN 0.254 nan 8.230 nan 0.000 0.432 425 I N -1.021 119.476 120.570 -0.122 0.000 2.286 425 I HA -0.308 3.861 4.170 -0.001 0.000 0.248 425 I C 2.826 178.911 176.117 -0.054 0.000 1.115 425 I CA 1.361 62.605 61.300 -0.093 0.000 1.392 425 I CB -0.288 37.672 38.000 -0.067 0.000 1.065 425 I HN 0.254 nan 8.210 nan 0.000 0.418 426 S N 0.441 116.113 115.700 -0.047 0.000 2.368 426 S HA -0.104 4.366 4.470 -0.001 0.000 0.224 426 S C 2.027 176.623 174.600 -0.007 0.000 1.029 426 S CA 1.151 59.333 58.200 -0.030 0.000 0.988 426 S CB -0.128 63.047 63.200 -0.040 0.000 0.838 426 S HN 0.235 nan 8.310 nan 0.000 0.462 427 V N 2.172 122.093 119.914 0.012 0.000 2.667 427 V HA -0.009 4.110 4.120 -0.001 0.000 0.252 427 V C 2.800 179.003 176.094 0.180 0.000 1.065 427 V CA 1.374 63.709 62.300 0.059 0.000 1.083 427 V CB -1.245 30.600 31.823 0.036 0.000 0.692 427 V HN 0.587 nan 8.190 nan 0.000 0.468 428 A N 0.845 123.781 122.820 0.192 0.000 1.978 428 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 428 A C 2.381 180.061 177.584 0.160 0.000 1.170 428 A CA 1.826 53.988 52.037 0.208 0.000 0.636 428 A CB -1.005 17.952 19.000 -0.073 0.000 0.810 428 A HN 0.531 nan 8.150 nan 0.000 0.448 429 G N -0.454 108.378 108.800 0.053 0.000 2.443 429 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.219 429 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.219 429 G C 1.469 176.374 174.900 0.008 0.000 1.131 429 G CA 1.010 46.111 45.100 0.001 0.000 0.775 429 G HN 0.465 nan 8.290 nan 0.000 0.547 430 L N 0.118 121.367 121.223 0.043 0.000 2.168 430 L HA 0.207 4.546 4.340 -0.001 0.000 0.203 430 L C 3.235 180.153 176.870 0.079 0.000 1.078 430 L CA 0.792 55.658 54.840 0.044 0.000 0.780 430 L CB -0.272 41.777 42.059 -0.017 0.000 0.939 430 L HN 0.224 nan 8.230 nan 0.000 0.451 431 A N -0.278 122.623 122.820 0.134 0.000 1.968 431 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 431 A C 2.367 180.115 177.584 0.275 0.000 1.169 431 A CA 1.304 53.463 52.037 0.203 0.000 0.638 431 A CB -0.812 18.358 19.000 0.284 0.000 0.812 431 A HN 0.177 nan 8.150 nan 0.000 0.446 432 V N 0.266 120.279 119.914 0.165 0.000 2.527 432 V HA -0.326 3.794 4.120 -0.001 0.000 0.255 432 V C 1.958 177.929 176.094 -0.206 0.000 1.081 432 V CA 2.766 64.991 62.300 -0.125 0.000 1.092 432 V CB -0.983 30.520 31.823 -0.533 0.000 0.673 432 V HN 0.803 nan 8.190 nan 0.000 0.470 433 H N -0.882 118.140 119.070 -0.079 0.000 2.547 433 H HA 0.169 4.724 4.556 -0.001 0.000 0.266 433 H C 2.090 177.391 175.328 -0.046 0.000 0.988 433 H CA 0.783 56.732 56.048 -0.165 0.000 1.147 433 H CB 0.112 29.698 29.762 -0.292 0.000 1.365 433 H HN 0.437 nan 8.280 nan 0.000 0.589 434 S N 0.071 115.843 115.700 0.119 0.000 2.575 434 S HA 0.271 4.740 4.470 -0.001 0.000 0.215 434 S C 0.891 175.554 174.600 0.104 0.000 0.966 434 S CA 0.364 58.620 58.200 0.092 0.000 0.911 434 S CB 0.316 63.558 63.200 0.070 0.000 0.780 434 S HN 0.779 nan 8.310 nan 0.000 0.514 435 G N 1.783 110.672 108.800 0.148 0.000 2.662 435 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.686 435 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.686 435 G C -2.688 172.118 174.900 -0.156 0.000 1.271 435 G CA -0.830 44.290 45.100 0.034 0.000 0.816 435 G HN 0.048 nan 8.290 nan 0.000 0.608 436 P HA -0.011 nan 4.420 nan 0.000 0.215 436 P C 1.341 178.508 177.300 -0.221 0.000 1.153 436 P CA 1.659 64.267 63.100 -0.819 0.000 0.853 436 P CB 0.112 31.340 31.700 -0.787 0.000 0.788 437 D N -0.651 119.668 120.400 -0.134 0.000 2.097 437 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 437 D C 1.989 178.304 176.300 0.024 0.000 0.989 437 D CA 1.231 55.209 54.000 -0.036 0.000 0.827 437 D CB -0.479 40.302 40.800 -0.033 0.000 0.966 437 D HN 0.150 nan 8.370 nan 0.000 0.456 438 E N -0.083 120.138 120.200 0.034 0.000 2.072 438 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 438 E C 2.033 178.695 176.600 0.103 0.000 0.985 438 E CA 0.660 57.088 56.400 0.047 0.000 0.801 438 E CB -0.465 29.255 29.700 0.034 0.000 0.750 438 E HN 0.353 nan 8.360 nan 0.000 0.452 439 Y N 0.885 121.224 120.300 0.065 0.000 2.165 439 Y HA -0.231 4.319 4.550 -0.001 0.000 0.286 439 Y C 2.434 178.496 175.900 0.270 0.000 1.155 439 Y CA 2.325 60.549 58.100 0.208 0.000 1.164 439 Y CB -0.074 38.551 38.460 0.276 0.000 0.978 439 Y HN -0.041 nan 8.280 nan 0.000 0.513 440 R N 0.163 120.843 120.500 0.300 0.000 2.075 440 R HA -0.182 4.158 4.340 -0.001 0.000 0.232 440 R C 2.594 178.982 176.300 0.147 0.000 1.126 440 R CA 1.598 57.832 56.100 0.223 0.000 0.963 440 R CB -0.302 30.089 30.300 0.150 0.000 0.858 440 R HN 0.336 nan 8.270 nan 0.000 0.435 441 R N 0.427 120.987 120.500 0.099 0.000 2.092 441 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 441 R C 2.239 178.612 176.300 0.121 0.000 1.119 441 R CA 1.172 57.327 56.100 0.091 0.000 0.970 441 R CB -0.178 30.159 30.300 0.062 0.000 0.864 441 R HN 0.247 nan 8.270 nan 0.000 0.440 442 L N -0.488 120.734 121.223 -0.002 0.000 2.141 442 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 442 L C 1.377 178.195 176.870 -0.088 0.000 1.094 442 L CA 1.147 55.906 54.840 -0.135 0.000 0.763 442 L CB -0.138 41.610 42.059 -0.519 0.000 0.908 442 L HN 0.172 nan 8.230 nan 0.000 0.437 443 F N -0.856 119.154 119.950 0.100 0.000 2.693 443 F HA 0.050 4.576 4.527 -0.000 0.000 0.303 443 F C 2.098 178.016 175.800 0.197 0.000 1.097 443 F CA -0.163 57.951 58.000 0.189 0.000 1.330 443 F CB 0.028 38.988 39.000 -0.066 0.000 1.067 443 F HN -0.023 nan 8.300 nan 0.000 0.565 444 E N 2.084 122.423 120.200 0.232 0.000 2.049 444 E HA -0.193 4.157 4.350 -0.001 0.000 0.198 444 E C -0.698 175.922 176.600 0.033 0.000 1.007 444 E CA 1.816 58.286 56.400 0.117 0.000 0.809 444 E CB -1.118 28.616 29.700 0.056 0.000 0.749 444 E HN 0.137 nan 8.360 nan 0.000 0.450 445 P HA -0.105 nan 4.420 nan 0.000 0.223 445 P C 0.325 177.404 177.300 -0.369 0.000 1.144 445 P CA 1.147 64.023 63.100 -0.374 0.000 0.783 445 P CB -0.041 31.219 31.700 -0.733 0.000 0.771 446 F N -2.029 117.986 119.950 0.108 0.000 2.721 446 F HA 0.136 4.662 4.527 -0.001 0.000 0.301 446 F C 1.311 177.222 175.800 0.185 0.000 1.096 446 F CA -0.179 57.948 58.000 0.211 0.000 1.308 446 F CB -0.311 38.855 39.000 0.277 0.000 1.086 446 F HN -0.254 nan 8.300 nan 0.000 0.587 447 Q N 0.857 120.807 119.800 0.249 0.000 2.286 447 Q HA 0.192 4.531 4.340 -0.001 0.000 0.290 447 Q C 1.401 177.459 176.000 0.096 0.000 1.049 447 Q CA 1.237 57.137 55.803 0.162 0.000 0.923 447 Q CB 0.653 29.460 28.738 0.114 0.000 1.183 447 Q HN 0.603 nan 8.270 nan 0.000 0.383 448 G N 2.222 111.065 108.800 0.072 0.000 2.284 448 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.247 448 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.247 448 G C 0.745 175.624 174.900 -0.035 0.000 1.012 448 G CA 0.500 45.610 45.100 0.016 0.000 0.618 448 G HN 0.538 nan 8.290 nan 0.000 0.521 449 L N -1.398 119.811 121.223 -0.024 0.000 2.253 449 L HA 0.496 4.836 4.340 -0.001 0.000 0.205 449 L C 0.929 177.478 176.870 -0.535 0.000 1.078 449 L CA 0.588 55.280 54.840 -0.247 0.000 0.805 449 L CB 0.033 42.016 42.059 -0.128 0.000 0.963 449 L HN 0.189 nan 8.230 nan 0.000 0.459 450 F N -1.230 118.786 119.950 0.110 0.000 2.629 450 F HA 0.294 4.821 4.527 -0.001 0.000 0.316 450 F C 0.167 175.995 175.800 0.046 0.000 1.081 450 F CA -1.145 56.900 58.000 0.075 0.000 0.954 450 F CB 1.324 40.374 39.000 0.083 0.000 1.337 450 F HN -0.251 nan 8.300 nan 0.000 0.474 451 E N 1.751 122.081 120.200 0.216 0.000 2.217 451 E HA 0.361 4.710 4.350 -0.001 0.000 0.279 451 E C -1.348 175.281 176.600 0.049 0.000 1.068 451 E CA -0.242 56.219 56.400 0.101 0.000 0.882 451 E CB 0.406 30.146 29.700 0.066 0.000 1.039 451 E HN 0.375 nan 8.360 nan 0.000 0.418 452 I N 7.269 127.849 120.570 0.016 0.000 2.362 452 I HA 0.273 4.443 4.170 -0.001 0.000 0.289 452 I C -2.100 173.979 176.117 -0.063 0.000 0.994 452 I CA -2.605 58.634 61.300 -0.102 0.000 1.158 452 I CB 1.258 39.184 38.000 -0.123 0.000 1.315 452 I HN 0.528 nan 8.210 nan 0.000 0.451 453 P HA 0.176 nan 4.420 nan 0.000 0.268 453 P C -0.542 176.785 177.300 0.044 0.000 1.205 453 P CA -0.412 62.674 63.100 -0.024 0.000 0.771 453 P CB 0.333 32.005 31.700 -0.047 0.000 0.858 454 S N 2.056 117.770 115.700 0.024 0.000 2.549 454 S HA 0.015 4.485 4.470 -0.001 0.000 0.279 454 S C 1.015 175.565 174.600 -0.085 0.000 1.321 454 S CA -0.432 57.792 58.200 0.039 0.000 1.054 454 S CB 0.093 63.315 63.200 0.037 0.000 0.899 454 S HN 0.515 nan 8.310 nan 0.000 0.497 455 Y N 3.537 123.647 120.300 -0.317 0.000 2.151 455 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 455 Y C 2.564 178.311 175.900 -0.255 0.000 1.166 455 Y CA 2.340 60.081 58.100 -0.598 0.000 1.163 455 Y CB -0.327 37.813 38.460 -0.533 0.000 0.974 455 Y HN 0.815 nan 8.280 nan 0.000 0.511 456 R N 0.971 121.477 120.500 0.010 0.000 2.083 456 R HA -0.182 4.158 4.340 -0.001 0.000 0.237 456 R C 2.500 178.791 176.300 -0.014 0.000 1.137 456 R CA 2.340 58.462 56.100 0.037 0.000 0.951 456 R CB -1.135 29.215 30.300 0.083 0.000 0.851 456 R HN 0.516 nan 8.270 nan 0.000 0.434 457 S N 0.085 115.762 115.700 -0.040 0.000 2.368 457 S HA -0.116 4.354 4.470 -0.001 0.000 0.225 457 S C 2.118 176.677 174.600 -0.069 0.000 1.030 457 S CA 1.414 59.595 58.200 -0.033 0.000 0.999 457 S CB -0.600 62.584 63.200 -0.026 0.000 0.844 457 S HN 0.378 nan 8.310 nan 0.000 0.459 458 L N -0.722 120.408 121.223 -0.155 0.000 2.217 458 L HA 0.041 4.381 4.340 -0.001 0.000 0.211 458 L C 2.602 179.369 176.870 -0.172 0.000 1.107 458 L CA 1.279 56.011 54.840 -0.179 0.000 0.783 458 L CB -0.533 41.367 42.059 -0.264 0.000 0.919 458 L HN 0.323 nan 8.230 nan 0.000 0.442 459 Y N 0.692 120.759 120.300 -0.388 0.000 2.220 459 Y HA -0.159 4.391 4.550 -0.001 0.000 0.291 459 Y C 2.294 178.210 175.900 0.026 0.000 1.129 459 Y CA 1.311 59.249 58.100 -0.271 0.000 1.161 459 Y CB -0.056 38.128 38.460 -0.460 0.000 0.997 459 Y HN -0.022 nan 8.280 nan 0.000 0.522 460 L N -0.058 121.168 121.223 0.004 0.000 2.093 460 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 460 L C 2.720 179.566 176.870 -0.040 0.000 1.085 460 L CA 1.599 56.428 54.840 -0.018 0.000 0.755 460 L CB -0.525 41.562 42.059 0.048 0.000 0.904 460 L HN 0.156 nan 8.230 nan 0.000 0.435 461 R N -0.418 120.071 120.500 -0.018 0.000 2.096 461 R HA -0.247 4.092 4.340 -0.001 0.000 0.235 461 R C 2.264 178.571 176.300 0.013 0.000 1.127 461 R CA 1.921 58.017 56.100 -0.007 0.000 0.968 461 R CB -0.404 29.895 30.300 -0.003 0.000 0.861 461 R HN 0.417 nan 8.270 nan 0.000 0.440 462 W N 0.653 121.852 121.300 -0.168 0.000 2.379 462 W HA -0.154 4.505 4.660 -0.001 0.000 0.307 462 W C 1.729 178.165 176.519 -0.140 0.000 1.200 462 W CA 1.294 58.557 57.345 -0.136 0.000 1.297 462 W CB -0.506 28.870 29.460 -0.141 0.000 1.140 462 W HN -0.153 nan 8.180 nan 0.000 0.507 463 V N 1.649 121.364 119.914 -0.331 0.000 2.324 463 V HA -0.389 3.730 4.120 -0.001 0.000 0.250 463 V C 2.186 178.065 176.094 -0.359 0.000 1.060 463 V CA 2.460 64.468 62.300 -0.487 0.000 1.042 463 V CB -1.411 30.241 31.823 -0.285 0.000 0.650 463 V HN 0.387 nan 8.190 nan 0.000 0.450 464 N N 0.313 118.883 118.700 -0.218 0.000 2.270 464 N HA -0.080 4.659 4.740 -0.001 0.000 0.181 464 N C 1.686 177.081 175.510 -0.191 0.000 1.016 464 N CA 1.436 54.393 53.050 -0.155 0.000 0.870 464 N CB -0.254 38.183 38.487 -0.083 0.000 0.979 464 N HN 0.415 nan 8.380 nan 0.000 0.431 465 A N -0.112 122.577 122.820 -0.218 0.000 1.898 465 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 465 A C 2.353 179.771 177.584 -0.276 0.000 1.181 465 A CA 1.612 53.535 52.037 -0.190 0.000 0.620 465 A CB -0.986 17.945 19.000 -0.114 0.000 0.819 465 A HN 0.238 nan 8.150 nan 0.000 0.442 466 V N -2.271 117.353 119.914 -0.483 0.000 2.649 466 V HA 0.055 4.175 4.120 -0.001 0.000 0.248 466 V C 0.670 176.437 176.094 -0.545 0.000 1.054 466 V CA 1.587 63.548 62.300 -0.563 0.000 1.073 466 V CB 0.160 31.444 31.823 -0.898 0.000 0.699 466 V HN 0.721 nan 8.190 nan 0.000 0.463 467 C N 0.018 119.036 119.300 -0.471 0.000 3.140 467 C HA 0.584 5.044 4.460 -0.001 0.000 0.374 467 C C 1.587 176.476 174.990 -0.168 0.000 1.055 467 C CA -0.507 58.314 59.018 -0.328 0.000 1.315 467 C CB 0.168 27.651 27.740 -0.429 0.000 1.732 467 C HN 0.589 nan 8.230 nan 0.000 0.532 468 G N 2.633 111.360 108.800 -0.122 0.000 2.418 468 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.217 468 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.217 468 G C 0.915 175.802 174.900 -0.021 0.000 1.158 468 G CA 1.746 46.806 45.100 -0.067 0.000 0.771 468 G HN 0.765 nan 8.290 nan 0.000 0.545 469 D N 1.145 121.538 120.400 -0.012 0.000 2.123 469 D HA -0.036 4.603 4.640 -0.001 0.000 0.196 469 D C 2.739 179.070 176.300 0.052 0.000 0.992 469 D CA 1.351 55.366 54.000 0.025 0.000 0.833 469 D CB -0.424 40.391 40.800 0.025 0.000 0.954 469 D HN 0.337 nan 8.370 nan 0.000 0.455 470 A N 0.767 123.623 122.820 0.060 0.000 1.908 470 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 470 A C 2.266 179.892 177.584 0.069 0.000 1.181 470 A CA 2.134 54.226 52.037 0.093 0.000 0.627 470 A CB -0.838 18.289 19.000 0.212 0.000 0.818 470 A HN 0.255 nan 8.150 nan 0.000 0.445 471 A N -0.593 122.258 122.820 0.051 0.000 2.014 471 A HA 0.303 4.622 4.320 -0.001 0.000 0.218 471 A C 2.385 180.063 177.584 0.157 0.000 1.163 471 A CA 1.685 53.767 52.037 0.074 0.000 0.652 471 A CB -0.688 18.329 19.000 0.028 0.000 0.808 471 A HN 0.918 nan 8.150 nan 0.000 0.449 472 A N -0.160 122.730 122.820 0.116 0.000 1.874 472 A HA 0.103 4.423 4.320 -0.001 0.000 0.214 472 A C 2.034 179.739 177.584 0.201 0.000 1.189 472 A CA 1.165 53.284 52.037 0.135 0.000 0.615 472 A CB -0.519 18.525 19.000 0.072 0.000 0.830 472 A HN 0.424 nan 8.150 nan 0.000 0.443 473 L N -0.277 121.048 121.223 0.171 0.000 2.275 473 L HA -0.099 4.240 4.340 -0.001 0.000 0.215 473 L C 2.060 179.017 176.870 0.145 0.000 1.119 473 L CA 0.674 55.648 54.840 0.222 0.000 0.790 473 L CB -0.431 41.667 42.059 0.065 0.000 0.919 473 L HN 0.341 nan 8.230 nan 0.000 0.443 474 E N -0.356 119.900 120.200 0.092 0.000 2.510 474 E HA -0.142 4.208 4.350 -0.001 0.000 0.202 474 E C 0.896 177.432 176.600 -0.107 0.000 1.072 474 E CA 0.795 57.185 56.400 -0.017 0.000 0.883 474 E CB -0.008 29.668 29.700 -0.041 0.000 0.818 474 E HN 0.597 nan 8.360 nan 0.000 0.548 475 H N -1.014 118.118 119.070 0.104 0.000 2.486 475 H HA 0.118 4.674 4.556 -0.001 0.000 0.284 475 H C 0.536 175.943 175.328 0.130 0.000 1.103 475 H CA -0.245 55.859 56.048 0.094 0.000 1.089 475 H CB 0.364 30.163 29.762 0.060 0.000 1.603 475 H HN 0.220 nan 8.280 nan 0.000 0.557 476 H N 0.000 119.118 119.070 0.079 0.000 2.539 476 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 476 H CA 0.000 56.080 56.048 0.053 0.000 1.023 476 H CB 0.000 29.780 29.762 0.029 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496