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 3aal_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKIGSHVSMS GKKMLLAASE EAASYGANTF MIYTGAPQNT KRKSIEELNI DATA SEQUENCE EAGRQHMQAH GIEEIVVHAP YIINIGNTTN LDTFSLGVDF LRAEIERTEA DATA SEQUENCE IGAKQLVLHP GAHVGAGVEA GLRQIIRGLN EVLTREQNVQ IALETMAGKG DATA SEQUENCE SECGRTFEEL AYIIDGVAYN DKLSVCFDTC HTHDAGYDIV NDFDGVLEEF DATA SEQUENCE DRIIGLGRLK VLHINDSKNP RGSRKDRHEN IGFGHIGFAA LNYIVHHPQL DATA SEQUENCE EDIPKILETP YVGEDKNNKK PPYKHEIAML RAQSFDDQLL EKINAGAE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.848 176.870 -0.037 0.000 1.165 2 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 2 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 3 K N 3.711 124.084 120.400 -0.045 0.000 2.268 3 K HA 0.718 5.014 4.320 -0.041 0.000 0.276 3 K C -1.022 175.561 176.600 -0.029 0.000 1.080 3 K CA -0.066 56.206 56.287 -0.026 0.000 0.910 3 K CB 1.095 33.577 32.500 -0.030 0.000 1.163 3 K HN 0.330 nan 8.250 nan 0.000 0.465 4 I N 1.638 122.206 120.570 -0.003 0.000 2.533 4 I HA 0.548 4.693 4.170 -0.041 0.000 0.290 4 I C 0.297 176.445 176.117 0.051 0.000 1.056 4 I CA -0.704 60.599 61.300 0.004 0.000 1.057 4 I CB 2.289 40.285 38.000 -0.007 0.000 1.240 4 I HN 0.752 nan 8.210 nan 0.000 0.423 5 G N 3.184 112.015 108.800 0.050 0.000 2.772 5 G HA2 0.776 4.711 3.960 -0.041 0.000 0.284 5 G HA3 0.776 4.711 3.960 -0.041 0.000 0.284 5 G C -1.376 173.530 174.900 0.011 0.000 1.217 5 G CA -0.100 45.056 45.100 0.094 0.000 0.831 5 G HN 0.712 nan 8.290 nan 0.000 0.523 6 S N -1.565 114.137 115.700 0.004 0.000 2.643 6 S HA 0.574 5.020 4.470 -0.041 0.000 0.270 6 S C -0.653 173.926 174.600 -0.035 0.000 1.166 6 S CA -0.555 57.493 58.200 -0.253 0.000 0.815 6 S CB 0.738 63.478 63.200 -0.768 0.000 1.139 6 S HN 1.325 nan 8.310 nan 0.000 0.472 7 H N -0.627 118.328 119.070 -0.192 0.000 2.707 7 H HA 0.693 5.225 4.556 -0.041 0.000 0.359 7 H C 0.196 175.568 175.328 0.074 0.000 1.113 7 H CA -0.712 55.345 56.048 0.016 0.000 1.422 7 H CB 0.669 30.483 29.762 0.086 0.000 1.443 7 H HN 0.752 nan 8.280 nan 0.000 0.591 8 V N -0.322 119.740 119.914 0.247 0.000 3.130 8 V HA 0.408 4.503 4.120 -0.041 0.000 0.310 8 V C 0.069 176.214 176.094 0.085 0.000 1.158 8 V CA -1.222 61.164 62.300 0.145 0.000 1.029 8 V CB 1.607 33.397 31.823 -0.055 0.000 1.057 8 V HN 0.855 nan 8.190 nan 0.000 0.436 9 S N 2.124 117.852 115.700 0.048 0.000 2.545 9 S HA 0.577 5.022 4.470 -0.041 0.000 0.275 9 S C -0.191 174.411 174.600 0.003 0.000 1.299 9 S CA -0.393 57.824 58.200 0.029 0.000 1.048 9 S CB 0.495 63.707 63.200 0.020 0.000 0.938 9 S HN 0.968 nan 8.310 nan 0.000 0.496 10 M N 5.959 125.586 119.600 0.044 0.000 2.628 10 M HA 0.423 4.879 4.480 -0.041 0.000 0.327 10 M C -0.615 175.705 176.300 0.032 0.000 1.223 10 M CA -0.320 55.009 55.300 0.048 0.000 1.221 10 M CB -0.396 32.273 32.600 0.115 0.000 1.202 10 M HN 0.643 nan 8.290 nan 0.000 0.473 11 S N 1.621 117.323 115.700 0.004 0.000 2.688 11 S HA 0.999 5.445 4.470 -0.041 0.000 0.275 11 S C 0.017 174.611 174.600 -0.011 0.000 1.175 11 S CA -0.238 57.962 58.200 -0.001 0.000 0.818 11 S CB 0.773 63.969 63.200 -0.006 0.000 1.157 11 S HN 1.685 nan 8.310 nan 0.000 0.482 12 G N 1.504 110.298 108.800 -0.009 0.000 2.750 12 G HA2 -0.224 3.711 3.960 -0.041 0.000 0.228 12 G HA3 -0.224 3.711 3.960 -0.041 0.000 0.228 12 G C 0.377 175.271 174.900 -0.010 0.000 1.367 12 G CA 0.266 45.358 45.100 -0.012 0.000 0.871 12 G HN 1.397 nan 8.290 nan 0.000 0.560 13 K N -0.082 120.311 120.400 -0.012 0.000 2.211 13 K HA 0.021 4.316 4.320 -0.041 0.000 0.203 13 K C 2.013 178.606 176.600 -0.013 0.000 1.050 13 K CA 1.599 57.880 56.287 -0.009 0.000 0.945 13 K CB -0.014 32.481 32.500 -0.008 0.000 0.732 13 K HN 0.493 nan 8.250 nan 0.000 0.451 14 K N -0.085 120.301 120.400 -0.023 0.000 2.228 14 K HA 0.013 4.308 4.320 -0.041 0.000 0.202 14 K C 0.838 177.420 176.600 -0.030 0.000 1.051 14 K CA 0.430 56.697 56.287 -0.033 0.000 0.960 14 K CB -0.187 32.279 32.500 -0.057 0.000 0.743 14 K HN 0.066 nan 8.250 nan 0.000 0.458 15 M N -0.555 119.032 119.600 -0.022 0.000 7.319 15 M HA -0.360 4.096 4.480 -0.041 0.000 0.311 15 M C 1.566 177.857 176.300 -0.015 0.000 0.480 15 M CA 1.616 56.912 55.300 -0.007 0.000 1.311 15 M CB -1.919 30.688 32.600 0.013 0.000 0.421 15 M HN 0.238 nan 8.290 nan 0.000 0.731 16 L N 0.705 121.938 121.223 0.015 0.000 2.191 16 L HA -0.110 4.205 4.340 -0.041 0.000 0.212 16 L C 2.321 179.175 176.870 -0.026 0.000 1.103 16 L CA 1.895 56.758 54.840 0.038 0.000 0.769 16 L CB -0.560 41.557 42.059 0.096 0.000 0.908 16 L HN 0.539 nan 8.230 nan 0.000 0.438 17 L N -0.416 120.774 121.223 -0.055 0.000 2.046 17 L HA -0.084 4.231 4.340 -0.041 0.000 0.208 17 L C 2.478 179.200 176.870 -0.248 0.000 1.077 17 L CA 2.069 56.829 54.840 -0.134 0.000 0.747 17 L CB -1.045 40.960 42.059 -0.091 0.000 0.896 17 L HN 0.235 nan 8.230 nan 0.000 0.432 18 A N -0.491 122.219 122.820 -0.183 0.000 1.930 18 A HA -0.054 4.242 4.320 -0.041 0.000 0.217 18 A C 2.459 179.874 177.584 -0.282 0.000 1.175 18 A CA 1.669 53.581 52.037 -0.209 0.000 0.627 18 A CB -1.143 17.779 19.000 -0.129 0.000 0.815 18 A HN 0.579 nan 8.150 nan 0.000 0.443 19 A N -0.821 121.831 122.820 -0.280 0.000 1.883 19 A HA -0.141 4.155 4.320 -0.041 0.000 0.217 19 A C 2.499 179.613 177.584 -0.783 0.000 1.186 19 A CA 2.254 54.012 52.037 -0.465 0.000 0.624 19 A CB -0.992 17.779 19.000 -0.381 0.000 0.822 19 A HN 0.522 nan 8.150 nan 0.000 0.444 20 S N -0.749 114.595 115.700 -0.594 0.000 2.368 20 S HA -0.167 4.279 4.470 -0.041 0.000 0.224 20 S C 1.911 176.255 174.600 -0.426 0.000 1.029 20 S CA 1.543 59.502 58.200 -0.401 0.000 0.988 20 S CB -0.360 62.843 63.200 0.005 0.000 0.838 20 S HN 0.656 nan 8.310 nan 0.000 0.462 21 E N 0.583 120.384 120.200 -0.665 0.000 2.085 21 E HA -0.203 4.123 4.350 -0.041 0.000 0.194 21 E C 2.157 178.533 176.600 -0.373 0.000 0.994 21 E CA 1.327 57.393 56.400 -0.556 0.000 0.801 21 E CB -0.190 29.220 29.700 -0.483 0.000 0.743 21 E HN 0.648 nan 8.360 nan 0.000 0.453 22 E N 0.579 120.532 120.200 -0.412 0.000 2.051 22 E HA -0.209 4.116 4.350 -0.041 0.000 0.192 22 E C 2.087 178.290 176.600 -0.662 0.000 0.991 22 E CA 0.980 57.079 56.400 -0.503 0.000 0.799 22 E CB -0.066 29.417 29.700 -0.362 0.000 0.748 22 E HN 0.216 nan 8.360 nan 0.000 0.449 23 A N 1.326 123.883 122.820 -0.438 0.000 1.883 23 A HA -0.153 4.143 4.320 -0.041 0.000 0.217 23 A C 2.430 179.961 177.584 -0.088 0.000 1.186 23 A CA 2.036 53.961 52.037 -0.186 0.000 0.624 23 A CB -0.927 18.028 19.000 -0.075 0.000 0.822 23 A HN 0.424 nan 8.150 nan 0.000 0.444 24 A N 0.260 123.034 122.820 -0.077 0.000 1.940 24 A HA -0.122 4.174 4.320 -0.041 0.000 0.219 24 A C 2.476 180.035 177.584 -0.043 0.000 1.176 24 A CA 2.402 54.439 52.037 0.000 0.000 0.631 24 A CB -1.007 17.982 19.000 -0.019 0.000 0.814 24 A HN 1.129 nan 8.150 nan 0.000 0.446 25 S N -1.588 114.000 115.700 -0.185 0.000 2.447 25 S HA -0.126 4.319 4.470 -0.041 0.000 0.233 25 S C 1.414 176.000 174.600 -0.023 0.000 1.006 25 S CA 1.219 59.321 58.200 -0.163 0.000 0.957 25 S CB -0.593 62.444 63.200 -0.272 0.000 0.773 25 S HN 0.557 nan 8.310 nan 0.000 0.507 26 Y N 1.473 121.805 120.300 0.054 0.000 2.457 26 Y HA 0.458 4.983 4.550 -0.040 0.000 0.263 26 Y C 1.930 177.871 175.900 0.069 0.000 1.164 26 Y CA -1.147 56.998 58.100 0.075 0.000 1.274 26 Y CB -0.603 37.942 38.460 0.142 0.000 1.097 26 Y HN 0.379 nan 8.280 nan 0.000 0.523 27 G N 0.297 109.208 108.800 0.184 0.000 2.147 27 G HA2 -0.155 3.780 3.960 -0.041 0.000 0.244 27 G HA3 -0.155 3.780 3.960 -0.041 0.000 0.244 27 G C 0.343 175.334 174.900 0.152 0.000 1.005 27 G CA 0.073 45.257 45.100 0.140 0.000 0.713 27 G HN 0.639 nan 8.290 nan 0.000 0.515 28 A N -0.055 122.877 122.820 0.186 0.000 2.340 28 A HA 0.677 4.972 4.320 -0.041 0.000 0.268 28 A C 0.977 178.660 177.584 0.165 0.000 1.100 28 A CA 0.292 52.439 52.037 0.184 0.000 0.803 28 A CB 0.248 19.393 19.000 0.242 0.000 1.043 28 A HN 1.063 nan 8.150 nan 0.000 0.488 29 N N 0.170 118.947 118.700 0.129 0.000 2.204 29 N HA 0.191 4.907 4.740 -0.041 0.000 0.219 29 N C -0.162 175.398 175.510 0.083 0.000 1.151 29 N CA 0.156 53.270 53.050 0.106 0.000 0.867 29 N CB 0.787 39.314 38.487 0.067 0.000 1.043 29 N HN 0.525 nan 8.380 nan 0.000 0.516 30 T N 0.168 114.789 114.554 0.112 0.000 2.830 30 T HA 0.536 4.862 4.350 -0.041 0.000 0.322 30 T C -2.166 172.635 174.700 0.169 0.000 1.501 30 T CA -0.760 61.361 62.100 0.034 0.000 1.036 30 T CB 1.233 70.093 68.868 -0.013 0.000 1.379 30 T HN 0.246 nan 8.240 nan 0.000 0.493 31 F N 0.956 120.934 119.950 0.047 0.000 2.713 31 F HA 0.825 5.327 4.527 -0.041 0.000 0.311 31 F C -1.394 174.439 175.800 0.055 0.000 1.141 31 F CA -1.398 56.635 58.000 0.054 0.000 0.939 31 F CB 1.694 40.736 39.000 0.070 0.000 1.325 31 F HN 0.689 nan 8.300 nan 0.000 0.453 32 M N 3.862 123.692 119.600 0.383 0.000 2.393 32 M HA 0.795 5.251 4.480 -0.041 0.000 0.316 32 M C -1.721 174.781 176.300 0.337 0.000 1.087 32 M CA -0.773 54.681 55.300 0.257 0.000 0.937 32 M CB 2.101 34.799 32.600 0.164 0.000 1.668 32 M HN 0.754 nan 8.290 nan 0.000 0.438 33 I N 0.073 120.799 120.570 0.260 0.000 2.934 33 I HA 0.572 4.718 4.170 -0.041 0.000 0.306 33 I C -1.699 174.482 176.117 0.106 0.000 1.110 33 I CA -0.949 60.501 61.300 0.250 0.000 1.019 33 I CB 1.798 39.973 38.000 0.291 0.000 1.227 33 I HN 0.579 nan 8.210 nan 0.000 0.434 34 Y N 0.684 121.074 120.300 0.151 0.000 2.374 34 Y HA 0.338 4.863 4.550 -0.042 0.000 0.322 34 Y C 1.815 177.790 175.900 0.125 0.000 1.275 34 Y CA -0.171 58.014 58.100 0.141 0.000 1.307 34 Y CB 1.521 40.027 38.460 0.078 0.000 1.282 34 Y HN 0.709 nan 8.280 nan 0.000 0.509 35 T N -2.381 112.339 114.554 0.278 0.000 3.129 35 T HA 0.488 4.814 4.350 -0.041 0.000 0.251 35 T C 0.597 175.396 174.700 0.165 0.000 1.117 35 T CA 0.492 62.707 62.100 0.191 0.000 1.034 35 T CB -0.586 68.378 68.868 0.160 0.000 0.968 35 T HN 0.876 nan 8.240 nan 0.000 0.526 36 G N 0.527 109.432 108.800 0.175 0.000 2.474 36 G HA2 0.527 4.462 3.960 -0.041 0.000 0.234 36 G HA3 0.527 4.462 3.960 -0.041 0.000 0.234 36 G C -1.204 173.727 174.900 0.050 0.000 1.204 36 G CA -0.473 44.686 45.100 0.099 0.000 0.939 36 G HN 0.490 nan 8.290 nan 0.000 0.491 37 A N 0.666 123.475 122.820 -0.018 0.000 2.520 37 A HA 0.554 4.849 4.320 -0.041 0.000 0.245 37 A C -1.067 176.396 177.584 -0.201 0.000 1.072 37 A CA -0.064 51.909 52.037 -0.107 0.000 0.761 37 A CB 0.223 19.158 19.000 -0.108 0.000 1.004 37 A HN 0.272 nan 8.150 nan 0.000 0.499 38 P HA -0.138 nan 4.420 nan 0.000 0.223 38 P C 1.131 178.046 177.300 -0.641 0.000 1.151 38 P CA 1.118 63.792 63.100 -0.710 0.000 0.787 38 P CB 0.245 31.271 31.700 -1.124 0.000 0.788 39 Q N 0.460 119.933 119.800 -0.544 0.000 2.280 39 Q HA 0.078 4.394 4.340 -0.041 0.000 0.201 39 Q C -0.046 175.665 176.000 -0.481 0.000 0.890 39 Q CA 0.199 55.565 55.803 -0.729 0.000 0.947 39 Q CB -0.658 27.850 28.738 -0.382 0.000 1.081 39 Q HN 0.431 nan 8.270 nan 0.000 0.502 40 N N -1.277 117.207 118.700 -0.360 0.000 2.972 40 N HA 0.218 4.933 4.740 -0.041 0.000 0.262 40 N C -0.328 175.010 175.510 -0.288 0.000 1.478 40 N CA -0.130 52.755 53.050 -0.275 0.000 0.841 40 N CB 0.963 39.347 38.487 -0.172 0.000 1.512 40 N HN -0.049 nan 8.380 nan 0.000 0.548 41 T N -3.452 110.947 114.554 -0.258 0.000 3.134 41 T HA 0.112 4.437 4.350 -0.041 0.000 0.260 41 T C 0.384 175.121 174.700 0.061 0.000 1.027 41 T CA -0.181 61.761 62.100 -0.263 0.000 0.913 41 T CB -0.191 68.471 68.868 -0.343 0.000 1.046 41 T HN 0.517 nan 8.240 nan 0.000 0.553 42 K N 2.202 122.610 120.400 0.013 0.000 2.378 42 K HA 0.217 4.512 4.320 -0.041 0.000 0.288 42 K C -0.414 176.235 176.600 0.082 0.000 1.057 42 K CA -0.388 55.927 56.287 0.046 0.000 0.971 42 K CB 0.362 32.864 32.500 0.004 0.000 0.975 42 K HN 0.079 nan 8.250 nan 0.000 0.475 43 R N 3.460 124.022 120.500 0.102 0.000 2.837 43 R HA 0.362 4.678 4.340 -0.041 0.000 0.271 43 R C -0.557 175.775 176.300 0.054 0.000 0.993 43 R CA -0.915 55.242 56.100 0.095 0.000 0.931 43 R CB 1.471 31.852 30.300 0.135 0.000 1.206 43 R HN 0.606 nan 8.270 nan 0.000 0.474 44 K N 0.513 120.939 120.400 0.044 0.000 2.098 44 K HA 0.292 4.587 4.320 -0.041 0.000 0.244 44 K C 0.455 177.066 176.600 0.020 0.000 1.014 44 K CA -0.422 55.882 56.287 0.028 0.000 0.917 44 K CB 0.862 33.377 32.500 0.025 0.000 1.072 44 K HN 0.714 nan 8.250 nan 0.000 0.477 45 S N 0.339 116.047 115.700 0.012 0.000 2.614 45 S HA 0.114 4.560 4.470 -0.041 0.000 0.265 45 S C 1.530 176.134 174.600 0.006 0.000 1.303 45 S CA -0.709 57.494 58.200 0.005 0.000 1.000 45 S CB 0.377 63.579 63.200 0.004 0.000 0.935 45 S HN 0.434 nan 8.310 nan 0.000 0.551 46 I N 1.357 121.928 120.570 0.001 0.000 2.208 46 I HA -0.171 3.974 4.170 -0.041 0.000 0.245 46 I C 2.360 178.482 176.117 0.009 0.000 1.097 46 I CA 1.674 62.975 61.300 0.003 0.000 1.363 46 I CB -1.995 36.004 38.000 -0.003 0.000 1.051 46 I HN 0.720 nan 8.210 nan 0.000 0.413 47 E N 1.045 121.249 120.200 0.007 0.000 2.153 47 E HA -0.201 4.125 4.350 -0.041 0.000 0.194 47 E C 1.941 178.547 176.600 0.011 0.000 0.988 47 E CA 0.962 57.367 56.400 0.008 0.000 0.811 47 E CB -0.355 29.349 29.700 0.006 0.000 0.746 47 E HN 0.541 nan 8.360 nan 0.000 0.466 48 E N 0.247 120.454 120.200 0.011 0.000 2.418 48 E HA -0.029 4.296 4.350 -0.041 0.000 0.197 48 E C 1.410 178.020 176.600 0.016 0.000 1.026 48 E CA 0.194 56.601 56.400 0.012 0.000 0.862 48 E CB -0.011 29.696 29.700 0.012 0.000 0.799 48 E HN 0.300 nan 8.360 nan 0.000 0.518 49 L N 0.462 121.697 121.223 0.020 0.000 2.552 49 L HA -0.020 4.295 4.340 -0.041 0.000 0.227 49 L C 0.799 177.686 176.870 0.028 0.000 1.146 49 L CA 0.171 55.028 54.840 0.028 0.000 0.858 49 L CB -0.576 41.504 42.059 0.035 0.000 0.969 49 L HN 0.273 nan 8.230 nan 0.000 0.451 50 N N 0.242 118.956 118.700 0.023 0.000 2.727 50 N HA -0.236 4.479 4.740 -0.041 0.000 0.249 50 N C 0.994 176.525 175.510 0.034 0.000 1.048 50 N CA -0.180 52.883 53.050 0.022 0.000 0.714 50 N CB -0.533 37.962 38.487 0.013 0.000 0.959 50 N HN 0.348 nan 8.380 nan 0.000 0.544 51 I N 0.077 120.669 120.570 0.037 0.000 2.226 51 I HA -0.257 3.889 4.170 -0.041 0.000 0.245 51 I C 2.349 178.497 176.117 0.052 0.000 1.100 51 I CA 1.432 62.761 61.300 0.048 0.000 1.374 51 I CB -0.218 37.806 38.000 0.039 0.000 1.057 51 I HN 0.318 nan 8.210 nan 0.000 0.413 52 E N 1.279 121.504 120.200 0.042 0.000 2.106 52 E HA -0.164 4.161 4.350 -0.041 0.000 0.192 52 E C 2.118 178.752 176.600 0.056 0.000 0.984 52 E CA 1.475 57.901 56.400 0.044 0.000 0.806 52 E CB -0.127 29.592 29.700 0.032 0.000 0.750 52 E HN 0.413 nan 8.360 nan 0.000 0.458 53 A N 0.157 123.008 122.820 0.052 0.000 1.902 53 A HA -0.033 4.262 4.320 -0.041 0.000 0.217 53 A C 2.456 180.094 177.584 0.090 0.000 1.181 53 A CA 1.734 53.808 52.037 0.062 0.000 0.623 53 A CB -1.315 17.708 19.000 0.038 0.000 0.818 53 A HN 0.409 nan 8.150 nan 0.000 0.443 54 G N -0.564 108.284 108.800 0.081 0.000 2.418 54 G HA2 -0.224 3.711 3.960 -0.041 0.000 0.217 54 G HA3 -0.224 3.711 3.960 -0.041 0.000 0.217 54 G C 1.762 176.766 174.900 0.174 0.000 1.158 54 G CA 0.853 46.021 45.100 0.113 0.000 0.771 54 G HN 0.557 nan 8.290 nan 0.000 0.545 55 R N -0.124 120.455 120.500 0.132 0.000 2.115 55 R HA 0.009 4.324 4.340 -0.041 0.000 0.230 55 R C 2.737 179.109 176.300 0.120 0.000 1.111 55 R CA 1.039 57.211 56.100 0.119 0.000 0.976 55 R CB -0.215 30.129 30.300 0.074 0.000 0.870 55 R HN 0.450 nan 8.270 nan 0.000 0.445 56 Q N -0.761 119.110 119.800 0.118 0.000 2.123 56 Q HA -0.184 4.131 4.340 -0.041 0.000 0.199 56 Q C 1.857 177.949 176.000 0.152 0.000 0.966 56 Q CA 1.440 57.307 55.803 0.106 0.000 0.845 56 Q CB -0.076 28.714 28.738 0.087 0.000 0.907 56 Q HN 0.497 nan 8.270 nan 0.000 0.439 57 H N 0.267 119.403 119.070 0.111 0.000 2.357 57 H HA -0.052 4.479 4.556 -0.041 0.000 0.301 57 H C 2.023 177.495 175.328 0.241 0.000 1.082 57 H CA 1.647 57.797 56.048 0.171 0.000 1.342 57 H CB 0.105 29.906 29.762 0.065 0.000 1.389 57 H HN 0.092 nan 8.280 nan 0.000 0.511 58 M N 0.057 119.841 119.600 0.308 0.000 2.080 58 M HA -0.253 4.202 4.480 -0.041 0.000 0.260 58 M C 2.584 178.969 176.300 0.142 0.000 1.068 58 M CA 2.145 57.599 55.300 0.257 0.000 1.109 58 M CB -0.271 32.466 32.600 0.229 0.000 1.342 58 M HN 0.438 nan 8.290 nan 0.000 0.405 59 Q N 0.114 119.971 119.800 0.095 0.000 2.096 59 Q HA -0.190 4.125 4.340 -0.041 0.000 0.204 59 Q C 1.931 177.925 176.000 -0.011 0.000 0.982 59 Q CA 1.979 57.805 55.803 0.038 0.000 0.850 59 Q CB -0.134 28.621 28.738 0.029 0.000 0.901 59 Q HN 0.570 nan 8.270 nan 0.000 0.422 60 A N -0.549 122.247 122.820 -0.039 0.000 2.121 60 A HA -0.129 4.166 4.320 -0.041 0.000 0.218 60 A C 0.980 178.296 177.584 -0.447 0.000 1.154 60 A CA 1.040 52.950 52.037 -0.210 0.000 0.679 60 A CB -0.304 18.561 19.000 -0.224 0.000 0.795 60 A HN 0.511 nan 8.150 nan 0.000 0.458 61 H N -1.723 117.260 119.070 -0.145 0.000 2.581 61 H HA 0.291 4.823 4.556 -0.041 0.000 0.275 61 H C 1.339 176.654 175.328 -0.021 0.000 1.126 61 H CA 0.290 56.274 56.048 -0.107 0.000 1.097 61 H CB 0.268 29.924 29.762 -0.176 0.000 1.626 61 H HN 0.583 nan 8.280 nan 0.000 0.565 62 G N 1.979 110.807 108.800 0.046 0.000 2.160 62 G HA2 -0.277 3.658 3.960 -0.041 0.000 0.251 62 G HA3 -0.277 3.658 3.960 -0.041 0.000 0.251 62 G C 0.154 175.098 174.900 0.075 0.000 1.008 62 G CA 0.031 45.159 45.100 0.046 0.000 0.724 62 G HN 0.373 nan 8.290 nan 0.000 0.514 63 I N 0.926 121.562 120.570 0.109 0.000 2.312 63 I HA 0.265 4.411 4.170 -0.041 0.000 0.291 63 I C 1.365 177.510 176.117 0.046 0.000 1.031 63 I CA -0.225 61.144 61.300 0.114 0.000 1.293 63 I CB 0.930 39.068 38.000 0.229 0.000 1.403 63 I HN 0.440 nan 8.210 nan 0.000 0.484 64 E N 4.550 124.754 120.200 0.005 0.000 2.447 64 E HA 0.158 4.483 4.350 -0.041 0.000 0.204 64 E C 0.247 176.810 176.600 -0.062 0.000 0.977 64 E CA -0.091 56.296 56.400 -0.022 0.000 0.950 64 E CB 0.880 30.572 29.700 -0.013 0.000 0.975 64 E HN 0.654 nan 8.360 nan 0.000 0.496 65 E N 1.082 121.219 120.200 -0.105 0.000 2.308 65 E HA 0.444 4.769 4.350 -0.041 0.000 0.275 65 E C -1.464 174.970 176.600 -0.278 0.000 0.890 65 E CA -0.590 55.723 56.400 -0.145 0.000 0.754 65 E CB 1.851 31.492 29.700 -0.097 0.000 1.207 65 E HN 0.051 nan 8.360 nan 0.000 0.426 66 I N 3.601 123.984 120.570 -0.312 0.000 2.493 66 I HA 0.422 4.567 4.170 -0.041 0.000 0.298 66 I C -0.622 175.365 176.117 -0.217 0.000 0.998 66 I CA -1.144 59.877 61.300 -0.464 0.000 1.137 66 I CB 1.932 39.671 38.000 -0.434 0.000 1.310 66 I HN 0.305 nan 8.210 nan 0.000 0.445 67 V N 6.300 126.123 119.914 -0.151 0.000 2.628 67 V HA 0.491 4.586 4.120 -0.041 0.000 0.306 67 V C -0.139 175.953 176.094 -0.002 0.000 1.045 67 V CA -0.684 61.589 62.300 -0.045 0.000 0.905 67 V CB 2.408 34.237 31.823 0.010 0.000 0.997 67 V HN 0.391 nan 8.190 nan 0.000 0.436 68 V N 3.063 122.977 119.914 -0.000 0.000 2.715 68 V HA 0.530 4.626 4.120 -0.041 0.000 0.310 68 V C -0.663 175.424 176.094 -0.012 0.000 1.054 68 V CA -0.654 61.654 62.300 0.012 0.000 0.928 68 V CB 1.867 33.703 31.823 0.021 0.000 1.007 68 V HN 0.879 nan 8.190 nan 0.000 0.437 69 H N 2.247 121.180 119.070 -0.230 0.000 2.529 69 H HA 0.719 5.250 4.556 -0.042 0.000 0.348 69 H C -0.115 175.095 175.328 -0.196 0.000 1.079 69 H CA -0.192 55.662 56.048 -0.323 0.000 1.198 69 H CB 1.945 31.228 29.762 -0.797 0.000 1.521 69 H HN 0.840 nan 8.280 nan 0.000 0.514 70 A N 5.727 128.675 122.820 0.213 0.000 2.366 70 A HA 0.386 4.682 4.320 -0.041 0.000 0.249 70 A C -2.302 175.534 177.584 0.420 0.000 1.084 70 A CA -1.317 50.905 52.037 0.308 0.000 0.794 70 A CB -0.288 18.839 19.000 0.212 0.000 1.034 70 A HN 0.531 nan 8.150 nan 0.000 0.491 71 P HA 0.027 nan 4.420 nan 0.000 0.267 71 P C -0.076 177.226 177.300 0.002 0.000 1.200 71 P CA 0.381 63.503 63.100 0.036 0.000 0.772 71 P CB 0.040 31.555 31.700 -0.308 0.000 0.855 72 Y N 2.168 122.479 120.300 0.017 0.000 2.583 72 Y HA 0.054 4.579 4.550 -0.040 0.000 0.293 72 Y C 1.472 177.390 175.900 0.029 0.000 1.157 72 Y CA 0.316 58.421 58.100 0.008 0.000 1.315 72 Y CB -1.280 37.235 38.460 0.091 0.000 1.021 72 Y HN 0.257 nan 8.280 nan 0.000 0.536 73 I N -1.539 118.893 120.570 -0.231 0.000 3.251 73 I HA 0.141 4.287 4.170 -0.041 0.000 0.277 73 I C 0.514 176.585 176.117 -0.077 0.000 1.268 73 I CA -0.031 61.188 61.300 -0.136 0.000 1.449 73 I CB -0.266 37.575 38.000 -0.265 0.000 1.083 73 I HN -0.037 nan 8.210 nan 0.000 0.464 74 I N 3.312 123.829 120.570 -0.088 0.000 2.683 74 I HA -0.027 4.118 4.170 -0.041 0.000 0.286 74 I C -0.005 176.136 176.117 0.040 0.000 1.175 74 I CA 0.558 61.826 61.300 -0.052 0.000 1.429 74 I CB -0.037 37.946 38.000 -0.030 0.000 1.371 74 I HN 0.283 nan 8.210 nan 0.000 0.569 75 N N 7.399 126.126 118.700 0.045 0.000 2.690 75 N HA 0.236 4.951 4.740 -0.041 0.000 0.255 75 N C 0.153 175.743 175.510 0.134 0.000 1.195 75 N CA -0.523 52.585 53.050 0.096 0.000 0.790 75 N CB 0.689 39.232 38.487 0.094 0.000 1.216 75 N HN 0.577 nan 8.380 nan 0.000 0.528 76 I N -1.046 119.605 120.570 0.135 0.000 3.680 76 I HA 0.405 4.550 4.170 -0.041 0.000 0.306 76 I C 1.157 177.489 176.117 0.358 0.000 1.260 76 I CA 0.048 61.473 61.300 0.208 0.000 1.201 76 I CB 0.178 38.208 38.000 0.049 0.000 1.009 76 I HN 0.341 nan 8.210 nan 0.000 0.467 77 G N 1.041 109.988 108.800 0.245 0.000 3.126 77 G HA2 -0.022 3.913 3.960 -0.041 0.000 0.224 77 G HA3 -0.022 3.913 3.960 -0.041 0.000 0.224 77 G C 0.375 175.379 174.900 0.174 0.000 1.142 77 G CA -0.288 44.934 45.100 0.204 0.000 0.759 77 G HN 0.335 nan 8.290 nan 0.000 0.550 78 N N 1.633 120.453 118.700 0.200 0.000 2.420 78 N HA 0.073 4.789 4.740 -0.041 0.000 0.262 78 N C 1.286 176.847 175.510 0.085 0.000 1.144 78 N CA 0.546 53.681 53.050 0.141 0.000 0.952 78 N CB 1.317 39.891 38.487 0.145 0.000 1.081 78 N HN 0.098 nan 8.380 nan 0.000 0.480 79 T N -0.743 113.830 114.554 0.031 0.000 3.054 79 T HA 0.104 4.430 4.350 -0.041 0.000 0.255 79 T C 1.208 175.899 174.700 -0.014 0.000 1.035 79 T CA 0.149 62.226 62.100 -0.038 0.000 0.941 79 T CB 0.106 68.950 68.868 -0.040 0.000 1.026 79 T HN 0.316 nan 8.240 nan 0.000 0.533 80 T N 2.006 116.572 114.554 0.021 0.000 2.953 80 T HA 0.172 4.498 4.350 -0.041 0.000 0.247 80 T C 0.704 175.420 174.700 0.028 0.000 1.029 80 T CA 0.313 62.427 62.100 0.022 0.000 1.144 80 T CB -0.226 68.661 68.868 0.031 0.000 0.870 80 T HN 0.528 nan 8.240 nan 0.000 0.446 81 N N 1.291 120.019 118.700 0.046 0.000 2.546 81 N HA 0.300 5.015 4.740 -0.041 0.000 0.238 81 N C 0.760 176.321 175.510 0.086 0.000 0.984 81 N CA -0.190 52.893 53.050 0.055 0.000 0.935 81 N CB 0.499 39.018 38.487 0.053 0.000 1.122 81 N HN 0.095 nan 8.380 nan 0.000 0.510 82 L N 1.885 123.153 121.223 0.075 0.000 2.275 82 L HA -0.101 4.215 4.340 -0.041 0.000 0.215 82 L C 0.967 177.934 176.870 0.161 0.000 1.119 82 L CA 0.755 55.664 54.840 0.115 0.000 0.790 82 L CB -0.155 41.945 42.059 0.068 0.000 0.919 82 L HN 0.632 nan 8.230 nan 0.000 0.443 83 D N -0.770 119.694 120.400 0.107 0.000 2.149 83 D HA -0.118 4.497 4.640 -0.041 0.000 0.201 83 D C 2.162 178.516 176.300 0.090 0.000 0.972 83 D CA 1.207 55.260 54.000 0.088 0.000 0.835 83 D CB -0.099 40.734 40.800 0.055 0.000 0.966 83 D HN 0.164 nan 8.370 nan 0.000 0.476 84 T N 0.594 115.207 114.554 0.098 0.000 2.746 84 T HA -0.145 4.181 4.350 -0.041 0.000 0.267 84 T C 1.672 176.441 174.700 0.115 0.000 1.039 84 T CA 0.684 62.834 62.100 0.084 0.000 1.142 84 T CB -0.394 68.523 68.868 0.082 0.000 0.866 84 T HN 0.125 nan 8.240 nan 0.000 0.444 85 F N 2.572 122.540 119.950 0.030 0.000 2.075 85 F HA -0.157 4.346 4.527 -0.042 0.000 0.297 85 F C 2.673 178.499 175.800 0.043 0.000 1.113 85 F CA 1.758 59.781 58.000 0.038 0.000 1.218 85 F CB -0.591 38.430 39.000 0.036 0.000 0.984 85 F HN 0.205 nan 8.300 nan 0.000 0.472 86 S N 0.462 116.204 115.700 0.070 0.000 2.383 86 S HA -0.153 4.292 4.470 -0.041 0.000 0.227 86 S C 2.089 176.647 174.600 -0.070 0.000 1.026 86 S CA 1.348 59.524 58.200 -0.040 0.000 0.981 86 S CB -1.121 62.145 63.200 0.110 0.000 0.818 86 S HN 0.493 nan 8.310 nan 0.000 0.472 87 L N 1.341 122.556 121.223 -0.014 0.000 2.141 87 L HA 0.080 4.396 4.340 -0.041 0.000 0.209 87 L C 2.972 179.847 176.870 0.010 0.000 1.094 87 L CA 1.022 55.868 54.840 0.010 0.000 0.763 87 L CB -1.103 40.969 42.059 0.023 0.000 0.908 87 L HN 0.532 nan 8.230 nan 0.000 0.437 88 G N -0.395 108.372 108.800 -0.055 0.000 2.418 88 G HA2 -0.193 3.742 3.960 -0.041 0.000 0.217 88 G HA3 -0.193 3.742 3.960 -0.041 0.000 0.217 88 G C 1.608 176.475 174.900 -0.055 0.000 1.158 88 G CA 0.815 45.889 45.100 -0.043 0.000 0.771 88 G HN 0.158 nan 8.290 nan 0.000 0.545 89 V N 1.434 121.212 119.914 -0.226 0.000 2.295 89 V HA -0.169 3.927 4.120 -0.041 0.000 0.246 89 V C 2.626 178.677 176.094 -0.073 0.000 1.049 89 V CA 2.287 64.462 62.300 -0.208 0.000 1.024 89 V CB -0.412 31.208 31.823 -0.338 0.000 0.648 89 V HN 0.288 nan 8.190 nan 0.000 0.447 90 D N -0.667 119.709 120.400 -0.041 0.000 2.117 90 D HA -0.189 4.427 4.640 -0.041 0.000 0.197 90 D C 1.876 178.178 176.300 0.003 0.000 0.987 90 D CA 1.352 55.347 54.000 -0.009 0.000 0.829 90 D CB -0.351 40.456 40.800 0.012 0.000 0.961 90 D HN 0.471 nan 8.370 nan 0.000 0.460 91 F N 1.185 121.104 119.950 -0.051 0.000 2.134 91 F HA -0.103 4.400 4.527 -0.041 0.000 0.299 91 F C 2.151 177.936 175.800 -0.026 0.000 1.097 91 F CA 1.039 59.019 58.000 -0.033 0.000 1.264 91 F CB -0.174 38.807 39.000 -0.031 0.000 1.001 91 F HN -0.124 nan 8.300 nan 0.000 0.479 92 L N -0.084 121.193 121.223 0.090 0.000 2.083 92 L HA -0.202 4.113 4.340 -0.041 0.000 0.209 92 L C 2.613 179.430 176.870 -0.088 0.000 1.083 92 L CA 1.303 56.157 54.840 0.023 0.000 0.752 92 L CB -0.620 41.478 42.059 0.065 0.000 0.899 92 L HN 0.064 nan 8.230 nan 0.000 0.433 93 R N -0.109 120.340 120.500 -0.085 0.000 2.091 93 R HA -0.159 4.156 4.340 -0.041 0.000 0.238 93 R C 2.423 178.643 176.300 -0.132 0.000 1.136 93 R CA 1.436 57.487 56.100 -0.081 0.000 0.959 93 R CB -0.514 29.752 30.300 -0.056 0.000 0.856 93 R HN 0.358 nan 8.270 nan 0.000 0.437 94 A N 0.886 123.577 122.820 -0.215 0.000 1.930 94 A HA -0.196 4.099 4.320 -0.041 0.000 0.217 94 A C 2.014 179.412 177.584 -0.310 0.000 1.175 94 A CA 1.489 53.368 52.037 -0.263 0.000 0.627 94 A CB -0.299 18.497 19.000 -0.340 0.000 0.815 94 A HN 0.262 nan 8.150 nan 0.000 0.443 95 E N 0.184 120.123 120.200 -0.435 0.000 2.110 95 E HA -0.123 4.203 4.350 -0.041 0.000 0.193 95 E C 1.676 178.199 176.600 -0.129 0.000 0.988 95 E CA 1.218 57.433 56.400 -0.309 0.000 0.804 95 E CB -0.344 29.203 29.700 -0.254 0.000 0.745 95 E HN 0.652 nan 8.360 nan 0.000 0.458 96 I N 0.798 121.307 120.570 -0.102 0.000 2.226 96 I HA -0.238 3.907 4.170 -0.041 0.000 0.245 96 I C 2.194 178.277 176.117 -0.056 0.000 1.100 96 I CA 1.085 62.351 61.300 -0.056 0.000 1.374 96 I CB -0.252 37.724 38.000 -0.039 0.000 1.057 96 I HN 0.139 nan 8.210 nan 0.000 0.413 97 E N 0.844 121.001 120.200 -0.073 0.000 2.077 97 E HA -0.192 4.134 4.350 -0.041 0.000 0.193 97 E C 2.317 178.886 176.600 -0.052 0.000 0.989 97 E CA 1.131 57.496 56.400 -0.058 0.000 0.800 97 E CB -0.210 29.451 29.700 -0.065 0.000 0.746 97 E HN 0.501 nan 8.360 nan 0.000 0.452 98 R N 0.139 120.598 120.500 -0.068 0.000 2.081 98 R HA -0.072 4.244 4.340 -0.041 0.000 0.235 98 R C 2.478 178.766 176.300 -0.020 0.000 1.131 98 R CA 1.705 57.780 56.100 -0.042 0.000 0.960 98 R CB -0.448 29.823 30.300 -0.048 0.000 0.856 98 R HN 0.099 nan 8.270 nan 0.000 0.436 99 T N 0.594 115.134 114.554 -0.024 0.000 2.746 99 T HA -0.184 4.141 4.350 -0.041 0.000 0.267 99 T C 1.657 176.348 174.700 -0.015 0.000 1.039 99 T CA 1.415 63.508 62.100 -0.012 0.000 1.142 99 T CB -0.121 68.739 68.868 -0.014 0.000 0.866 99 T HN 0.383 nan 8.240 nan 0.000 0.444 100 E N 0.729 120.916 120.200 -0.021 0.000 2.077 100 E HA -0.096 4.229 4.350 -0.041 0.000 0.193 100 E C 2.365 178.956 176.600 -0.015 0.000 0.989 100 E CA 0.955 57.343 56.400 -0.020 0.000 0.800 100 E CB -0.190 29.496 29.700 -0.023 0.000 0.746 100 E HN 0.478 nan 8.360 nan 0.000 0.452 101 A N 0.679 123.491 122.820 -0.013 0.000 1.930 101 A HA -0.132 4.163 4.320 -0.041 0.000 0.217 101 A C 2.096 179.682 177.584 0.003 0.000 1.175 101 A CA 1.028 53.061 52.037 -0.006 0.000 0.627 101 A CB -0.482 18.514 19.000 -0.006 0.000 0.815 101 A HN 0.314 nan 8.150 nan 0.000 0.443 102 I N -1.147 119.427 120.570 0.006 0.000 2.493 102 I HA -0.038 4.107 4.170 -0.041 0.000 0.254 102 I C 1.746 177.865 176.117 0.004 0.000 1.160 102 I CA 1.041 62.352 61.300 0.018 0.000 1.445 102 I CB -0.152 37.864 38.000 0.028 0.000 1.086 102 I HN 0.517 nan 8.210 nan 0.000 0.433 103 G N 0.950 109.745 108.800 -0.009 0.000 2.131 103 G HA2 -0.154 3.782 3.960 -0.041 0.000 0.223 103 G HA3 -0.154 3.782 3.960 -0.041 0.000 0.223 103 G C 0.207 175.085 174.900 -0.037 0.000 0.990 103 G CA -0.083 45.005 45.100 -0.020 0.000 0.671 103 G HN 0.571 nan 8.290 nan 0.000 0.521 104 A N -0.520 122.277 122.820 -0.038 0.000 2.303 104 A HA 0.850 5.146 4.320 -0.041 0.000 0.317 104 A C 0.951 178.512 177.584 -0.039 0.000 1.149 104 A CA 0.602 52.608 52.037 -0.052 0.000 0.822 104 A CB 1.154 20.123 19.000 -0.051 0.000 1.131 104 A HN 0.508 nan 8.150 nan 0.000 0.493 105 K N -0.004 120.371 120.400 -0.041 0.000 2.334 105 K HA 0.093 4.389 4.320 -0.041 0.000 0.195 105 K C -0.081 176.502 176.600 -0.029 0.000 1.045 105 K CA 0.674 56.941 56.287 -0.032 0.000 1.004 105 K CB 0.245 32.725 32.500 -0.032 0.000 0.837 105 K HN 0.667 nan 8.250 nan 0.000 0.510 106 Q N 1.124 120.905 119.800 -0.032 0.000 2.322 106 Q HA 0.259 4.574 4.340 -0.041 0.000 0.265 106 Q C -1.500 174.482 176.000 -0.030 0.000 0.985 106 Q CA -0.733 55.052 55.803 -0.030 0.000 0.849 106 Q CB 1.952 30.671 28.738 -0.033 0.000 1.274 106 Q HN 0.103 nan 8.270 nan 0.000 0.449 107 L N 3.333 124.538 121.223 -0.030 0.000 2.318 107 L HA 0.361 4.676 4.340 -0.041 0.000 0.277 107 L C -1.023 175.805 176.870 -0.070 0.000 1.008 107 L CA -0.632 54.188 54.840 -0.033 0.000 0.846 107 L CB 1.373 43.425 42.059 -0.012 0.000 1.220 107 L HN 0.325 nan 8.230 nan 0.000 0.423 108 V N 5.708 125.534 119.914 -0.147 0.000 2.637 108 V HA 0.296 4.391 4.120 -0.041 0.000 0.296 108 V C -0.078 175.806 176.094 -0.351 0.000 1.046 108 V CA -0.161 61.971 62.300 -0.280 0.000 1.066 108 V CB 1.212 32.779 31.823 -0.427 0.000 0.968 108 V HN 0.677 nan 8.190 nan 0.000 0.483 109 L N 4.808 125.925 121.223 -0.176 0.000 2.470 109 L HA 0.501 4.816 4.340 -0.041 0.000 0.268 109 L C -0.406 176.544 176.870 0.133 0.000 0.964 109 L CA -0.153 54.659 54.840 -0.048 0.000 0.839 109 L CB 1.878 43.953 42.059 0.028 0.000 1.276 109 L HN 0.694 nan 8.230 nan 0.000 0.403 110 H N 6.036 125.195 119.070 0.149 0.000 2.848 110 H HA 0.151 4.684 4.556 -0.039 0.000 0.317 110 H C -1.658 173.749 175.328 0.131 0.000 1.046 110 H CA -1.474 54.678 56.048 0.174 0.000 1.470 110 H CB 0.805 30.707 29.762 0.233 0.000 1.483 110 H HN 0.541 nan 8.280 nan 0.000 0.548 111 P HA -0.143 nan 4.420 nan 0.000 0.216 111 P C 0.469 177.868 177.300 0.164 0.000 1.157 111 P CA 1.496 64.697 63.100 0.168 0.000 0.880 111 P CB 0.426 32.214 31.700 0.146 0.000 0.791 112 G N -2.853 106.047 108.800 0.167 0.000 2.350 112 G HA2 0.489 4.424 3.960 -0.041 0.000 0.304 112 G HA3 0.489 4.424 3.960 -0.041 0.000 0.304 112 G C -2.091 172.878 174.900 0.114 0.000 1.421 112 G CA -0.185 45.005 45.100 0.149 0.000 0.934 112 G HN 0.210 nan 8.290 nan 0.000 0.632 113 A N -0.698 122.174 122.820 0.087 0.000 2.422 113 A HA 0.758 5.053 4.320 -0.041 0.000 0.302 113 A C 0.281 177.870 177.584 0.009 0.000 1.041 113 A CA 0.294 52.332 52.037 0.002 0.000 0.708 113 A CB 1.082 20.061 19.000 -0.036 0.000 1.257 113 A HN 2.083 nan 8.150 nan 0.000 0.414 114 H N 1.177 120.273 119.070 0.043 0.000 2.555 114 H HA 0.165 4.695 4.556 -0.043 0.000 0.269 114 H C 0.916 176.260 175.328 0.026 0.000 0.988 114 H CA 0.939 57.006 56.048 0.032 0.000 1.178 114 H CB -0.771 29.000 29.762 0.015 0.000 1.373 114 H HN 1.625 nan 8.280 nan 0.000 0.588 115 V N -2.686 117.140 119.914 -0.147 0.000 4.075 115 V HA -0.287 3.808 4.120 -0.041 0.000 0.218 115 V C 1.210 177.345 176.094 0.069 0.000 0.527 115 V CA 1.276 63.545 62.300 -0.051 0.000 0.911 115 V CB -2.328 29.494 31.823 -0.002 0.000 0.963 115 V HN 1.369 nan 8.190 nan 0.000 1.147 116 G N -1.930 107.024 108.800 0.257 0.000 2.255 116 G HA2 0.186 4.122 3.960 -0.041 0.000 0.196 116 G HA3 0.186 4.122 3.960 -0.041 0.000 0.196 116 G C 0.866 175.878 174.900 0.186 0.000 0.998 116 G CA 0.804 46.039 45.100 0.226 0.000 0.656 116 G HN 2.221 nan 8.290 nan 0.000 0.490 117 A N 0.358 123.303 122.820 0.209 0.000 2.208 117 A HA 0.632 4.928 4.320 -0.041 0.000 0.209 117 A C 1.864 179.369 177.584 -0.130 0.000 1.161 117 A CA 1.787 53.847 52.037 0.039 0.000 0.782 117 A CB -0.385 18.642 19.000 0.046 0.000 0.816 117 A HN 2.529 nan 8.150 nan 0.000 0.477 118 G N -1.983 106.536 108.800 -0.468 0.000 2.719 118 G HA2 0.023 3.958 3.960 -0.041 0.000 0.686 118 G HA3 0.023 3.958 3.960 -0.041 0.000 0.686 118 G C 0.602 175.043 174.900 -0.764 0.000 1.201 118 G CA 0.008 44.627 45.100 -0.802 0.000 0.768 118 G HN 1.129 nan 8.290 nan 0.000 0.629 119 V N 1.086 120.625 119.914 -0.624 0.000 2.282 119 V HA -0.186 3.909 4.120 -0.041 0.000 0.249 119 V C 2.462 178.476 176.094 -0.133 0.000 1.057 119 V CA 3.308 65.490 62.300 -0.196 0.000 1.032 119 V CB -0.552 31.215 31.823 -0.095 0.000 0.645 119 V HN 0.872 nan 8.190 nan 0.000 0.447 120 E N 0.185 120.283 120.200 -0.169 0.000 2.058 120 E HA -0.211 4.114 4.350 -0.041 0.000 0.194 120 E C 2.333 178.886 176.600 -0.078 0.000 0.997 120 E CA 1.428 57.737 56.400 -0.150 0.000 0.801 120 E CB -0.464 29.150 29.700 -0.144 0.000 0.746 120 E HN 0.727 nan 8.360 nan 0.000 0.450 121 A N 1.313 124.090 122.820 -0.073 0.000 1.902 121 A HA -0.120 4.176 4.320 -0.041 0.000 0.217 121 A C 2.445 180.040 177.584 0.018 0.000 1.181 121 A CA 1.799 53.819 52.037 -0.028 0.000 0.623 121 A CB -1.176 17.801 19.000 -0.039 0.000 0.818 121 A HN 0.365 nan 8.150 nan 0.000 0.443 122 G N -0.091 108.737 108.800 0.046 0.000 2.421 122 G HA2 -0.177 3.759 3.960 -0.041 0.000 0.216 122 G HA3 -0.177 3.759 3.960 -0.041 0.000 0.216 122 G C 1.554 176.523 174.900 0.114 0.000 1.171 122 G CA 1.056 46.226 45.100 0.117 0.000 0.775 122 G HN 0.439 nan 8.290 nan 0.000 0.543 123 L N -0.223 121.057 121.223 0.094 0.000 2.042 123 L HA -0.080 4.236 4.340 -0.041 0.000 0.210 123 L C 3.187 180.185 176.870 0.215 0.000 1.076 123 L CA 1.116 56.051 54.840 0.158 0.000 0.749 123 L CB -0.380 41.741 42.059 0.103 0.000 0.893 123 L HN 0.158 nan 8.230 nan 0.000 0.432 124 R N -0.361 120.241 120.500 0.171 0.000 2.081 124 R HA -0.217 4.099 4.340 -0.041 0.000 0.235 124 R C 2.325 178.680 176.300 0.092 0.000 1.131 124 R CA 1.500 57.688 56.100 0.147 0.000 0.960 124 R CB -0.312 30.041 30.300 0.089 0.000 0.856 124 R HN 0.260 nan 8.270 nan 0.000 0.436 125 Q N 1.076 120.917 119.800 0.067 0.000 2.084 125 Q HA -0.087 4.228 4.340 -0.041 0.000 0.202 125 Q C 1.868 177.985 176.000 0.195 0.000 0.978 125 Q CA 1.463 57.294 55.803 0.046 0.000 0.844 125 Q CB -0.109 28.631 28.738 0.002 0.000 0.898 125 Q HN 0.339 nan 8.270 nan 0.000 0.426 126 I N -0.307 120.378 120.570 0.192 0.000 2.286 126 I HA -0.270 3.876 4.170 -0.041 0.000 0.248 126 I C 1.982 178.199 176.117 0.167 0.000 1.115 126 I CA 0.963 62.384 61.300 0.201 0.000 1.392 126 I CB -0.251 37.850 38.000 0.168 0.000 1.065 126 I HN 0.249 nan 8.210 nan 0.000 0.418 127 I N 0.305 120.955 120.570 0.133 0.000 2.226 127 I HA -0.293 3.853 4.170 -0.041 0.000 0.245 127 I C 2.748 178.918 176.117 0.088 0.000 1.100 127 I CA 1.373 62.720 61.300 0.078 0.000 1.374 127 I CB -0.382 37.638 38.000 0.033 0.000 1.057 127 I HN 0.157 nan 8.210 nan 0.000 0.413 128 R N 0.522 121.098 120.500 0.126 0.000 2.083 128 R HA -0.136 4.180 4.340 -0.041 0.000 0.237 128 R C 2.421 178.887 176.300 0.276 0.000 1.137 128 R CA 1.594 57.790 56.100 0.161 0.000 0.951 128 R CB -0.821 29.554 30.300 0.126 0.000 0.851 128 R HN 0.464 nan 8.270 nan 0.000 0.434 129 G N 1.193 110.236 108.800 0.405 0.000 2.421 129 G HA2 -0.235 3.701 3.960 -0.041 0.000 0.216 129 G HA3 -0.235 3.701 3.960 -0.041 0.000 0.216 129 G C 1.468 176.404 174.900 0.060 0.000 1.171 129 G CA 0.499 45.722 45.100 0.204 0.000 0.775 129 G HN 0.136 nan 8.290 nan 0.000 0.543 130 L N 0.490 121.757 121.223 0.074 0.000 2.083 130 L HA -0.070 4.245 4.340 -0.041 0.000 0.209 130 L C 2.579 179.455 176.870 0.010 0.000 1.083 130 L CA 0.765 55.627 54.840 0.037 0.000 0.752 130 L CB -0.367 41.718 42.059 0.042 0.000 0.899 130 L HN 0.134 nan 8.230 nan 0.000 0.433 131 N N -0.048 118.653 118.700 0.002 0.000 2.381 131 N HA -0.147 4.568 4.740 -0.041 0.000 0.182 131 N C 1.615 177.101 175.510 -0.041 0.000 1.025 131 N CA 0.965 53.980 53.050 -0.059 0.000 0.888 131 N CB 0.034 38.479 38.487 -0.070 0.000 0.965 131 N HN 0.480 nan 8.380 nan 0.000 0.438 132 E N -0.215 119.991 120.200 0.010 0.000 2.230 132 E HA 0.014 4.340 4.350 -0.041 0.000 0.192 132 E C 1.660 178.259 176.600 -0.002 0.000 0.987 132 E CA 0.278 56.685 56.400 0.012 0.000 0.841 132 E CB 0.404 30.125 29.700 0.034 0.000 0.783 132 E HN 0.070 nan 8.360 nan 0.000 0.481 133 V N 1.538 121.448 119.914 -0.006 0.000 2.331 133 V HA -0.072 4.024 4.120 -0.041 0.000 0.242 133 V C 1.219 177.332 176.094 0.032 0.000 1.034 133 V CA 0.676 62.976 62.300 -0.000 0.000 1.027 133 V CB -0.131 31.688 31.823 -0.006 0.000 0.667 133 V HN 0.155 nan 8.190 nan 0.000 0.457 134 L N 1.781 123.038 121.223 0.056 0.000 2.453 134 L HA 0.253 4.569 4.340 -0.041 0.000 0.272 134 L C 0.529 177.542 176.870 0.238 0.000 1.182 134 L CA 0.273 55.190 54.840 0.130 0.000 0.858 134 L CB 0.392 42.549 42.059 0.163 0.000 1.120 134 L HN 0.380 nan 8.230 nan 0.000 0.474 135 T N -0.791 113.872 114.554 0.182 0.000 2.940 135 T HA 0.367 4.692 4.350 -0.041 0.000 0.288 135 T C 0.871 175.555 174.700 -0.028 0.000 1.033 135 T CA -0.966 61.224 62.100 0.151 0.000 1.033 135 T CB 2.155 71.054 68.868 0.052 0.000 1.079 135 T HN 0.404 nan 8.240 nan 0.000 0.496 136 R N 0.569 120.906 120.500 -0.273 0.000 2.193 136 R HA 0.006 4.321 4.340 -0.041 0.000 0.213 136 R C 2.044 178.209 176.300 -0.224 0.000 1.055 136 R CA 0.933 56.740 56.100 -0.488 0.000 0.995 136 R CB -0.273 29.635 30.300 -0.653 0.000 0.893 136 R HN 0.909 nan 8.270 nan 0.000 0.459 137 E N 0.887 121.009 120.200 -0.129 0.000 2.385 137 E HA -0.099 4.226 4.350 -0.041 0.000 0.194 137 E C 0.237 176.803 176.600 -0.057 0.000 1.013 137 E CA -0.071 56.280 56.400 -0.082 0.000 0.866 137 E CB -0.285 29.381 29.700 -0.057 0.000 0.832 137 E HN 0.419 nan 8.360 nan 0.000 0.500 138 Q N 1.474 121.247 119.800 -0.046 0.000 2.349 138 Q HA 0.056 4.371 4.340 -0.041 0.000 0.287 138 Q C -0.160 175.821 176.000 -0.032 0.000 1.044 138 Q CA 0.234 56.019 55.803 -0.030 0.000 0.918 138 Q CB 0.226 28.956 28.738 -0.014 0.000 1.242 138 Q HN -0.119 nan 8.270 nan 0.000 0.405 139 N N 2.150 120.833 118.700 -0.027 0.000 2.380 139 N HA 0.225 4.940 4.740 -0.041 0.000 0.255 139 N C -1.339 174.158 175.510 -0.022 0.000 1.158 139 N CA 0.061 53.096 53.050 -0.026 0.000 0.878 139 N CB 0.996 39.467 38.487 -0.026 0.000 1.138 139 N HN 0.335 nan 8.380 nan 0.000 0.509 140 V N 0.512 120.414 119.914 -0.019 0.000 2.841 140 V HA 0.329 4.424 4.120 -0.041 0.000 0.310 140 V C -0.443 175.646 176.094 -0.010 0.000 1.090 140 V CA -0.835 61.455 62.300 -0.017 0.000 0.930 140 V CB 3.116 34.929 31.823 -0.017 0.000 1.014 140 V HN 0.023 nan 8.190 nan 0.000 0.425 141 Q N 2.789 122.583 119.800 -0.009 0.000 2.274 141 Q HA 0.618 4.933 4.340 -0.041 0.000 0.260 141 Q C -1.030 174.969 176.000 -0.001 0.000 0.974 141 Q CA -0.669 55.133 55.803 -0.001 0.000 0.876 141 Q CB 2.872 31.609 28.738 -0.002 0.000 1.297 141 Q HN 0.601 nan 8.270 nan 0.000 0.446 142 I N 1.869 122.444 120.570 0.008 0.000 2.337 142 I HA 0.223 4.369 4.170 -0.041 0.000 0.291 142 I C -0.084 176.037 176.117 0.006 0.000 1.046 142 I CA -0.355 60.949 61.300 0.007 0.000 1.324 142 I CB 1.072 39.084 38.000 0.021 0.000 1.409 142 I HN 0.576 nan 8.210 nan 0.000 0.494 143 A N 8.514 131.327 122.820 -0.011 0.000 2.506 143 A HA 0.499 4.795 4.320 -0.041 0.000 0.320 143 A C -0.109 177.475 177.584 0.000 0.000 1.424 143 A CA -0.502 51.529 52.037 -0.010 0.000 1.044 143 A CB -0.148 18.829 19.000 -0.038 0.000 1.140 143 A HN 0.706 nan 8.150 nan 0.000 0.538 144 L N 2.176 123.421 121.223 0.036 0.000 2.462 144 L HA 0.139 4.454 4.340 -0.041 0.000 0.272 144 L C 0.887 177.808 176.870 0.084 0.000 1.166 144 L CA 0.083 54.964 54.840 0.068 0.000 0.880 144 L CB 0.465 42.570 42.059 0.077 0.000 1.142 144 L HN 0.751 nan 8.230 nan 0.000 0.473 145 E N 2.246 122.519 120.200 0.122 0.000 2.283 145 E HA 0.141 4.466 4.350 -0.041 0.000 0.278 145 E C -0.325 176.371 176.600 0.159 0.000 1.027 145 E CA -0.758 55.723 56.400 0.136 0.000 0.843 145 E CB 1.016 30.864 29.700 0.248 0.000 1.062 145 E HN 0.606 nan 8.360 nan 0.000 0.401 146 T N 2.826 117.463 114.554 0.138 0.000 2.867 146 T HA 0.182 4.507 4.350 -0.041 0.000 0.297 146 T C 0.329 175.152 174.700 0.205 0.000 0.989 146 T CA -0.560 61.630 62.100 0.150 0.000 1.159 146 T CB 0.364 69.252 68.868 0.034 0.000 0.928 146 T HN 0.288 nan 8.240 nan 0.000 0.538 147 M N 2.184 121.856 119.600 0.119 0.000 2.528 147 M HA 0.525 4.981 4.480 -0.041 0.000 0.318 147 M C 1.446 177.695 176.300 -0.085 0.000 1.195 147 M CA -1.404 53.869 55.300 -0.045 0.000 1.000 147 M CB 1.077 33.627 32.600 -0.083 0.000 1.615 147 M HN 0.803 nan 8.290 nan 0.000 0.469 148 A N 1.015 123.654 122.820 -0.301 0.000 2.066 148 A HA 0.309 4.604 4.320 -0.041 0.000 0.218 148 A C 1.353 178.885 177.584 -0.087 0.000 1.157 148 A CA 1.410 53.364 52.037 -0.138 0.000 0.670 148 A CB -0.754 18.137 19.000 -0.182 0.000 0.804 148 A HN 1.337 nan 8.150 nan 0.000 0.453 149 G N -0.275 108.464 108.800 -0.102 0.000 2.132 149 G HA2 -0.267 3.669 3.960 -0.041 0.000 0.228 149 G HA3 -0.267 3.669 3.960 -0.041 0.000 0.228 149 G C 0.099 174.957 174.900 -0.070 0.000 1.000 149 G CA 0.414 45.475 45.100 -0.064 0.000 0.693 149 G HN 1.052 nan 8.290 nan 0.000 0.515 150 K N 0.063 120.405 120.400 -0.096 0.000 2.138 150 K HA 0.650 4.945 4.320 -0.041 0.000 0.251 150 K C 1.514 178.068 176.600 -0.076 0.000 1.015 150 K CA 0.090 56.330 56.287 -0.079 0.000 0.917 150 K CB 0.904 33.352 32.500 -0.086 0.000 1.021 150 K HN 1.553 nan 8.250 nan 0.000 0.485 151 G N 1.135 109.896 108.800 -0.065 0.000 2.614 151 G HA2 -0.401 3.535 3.960 -0.041 0.000 0.303 151 G HA3 -0.401 3.535 3.960 -0.041 0.000 0.303 151 G C 0.479 175.309 174.900 -0.116 0.000 1.270 151 G CA 0.691 45.745 45.100 -0.078 0.000 0.988 151 G HN 1.201 nan 8.290 nan 0.000 0.551 152 S N 0.240 115.811 115.700 -0.214 0.000 2.583 152 S HA 0.401 4.846 4.470 -0.041 0.000 0.239 152 S C 0.418 174.817 174.600 -0.334 0.000 0.966 152 S CA 0.760 58.660 58.200 -0.501 0.000 0.973 152 S CB 0.230 62.873 63.200 -0.929 0.000 0.794 152 S HN 0.678 nan 8.310 nan 0.000 0.463 153 E N 1.142 121.262 120.200 -0.133 0.000 2.502 153 E HA 0.107 4.433 4.350 -0.041 0.000 0.261 153 E C -0.488 176.123 176.600 0.019 0.000 0.974 153 E CA -0.055 56.315 56.400 -0.049 0.000 0.936 153 E CB 0.366 30.030 29.700 -0.061 0.000 0.926 153 E HN 0.414 nan 8.360 nan 0.000 0.459 154 C N 1.487 120.825 119.300 0.063 0.000 2.358 154 C HA 0.655 5.090 4.460 -0.041 0.000 0.354 154 C C 1.339 176.379 174.990 0.083 0.000 1.183 154 C CA 0.417 59.492 59.018 0.096 0.000 2.150 154 C CB 0.565 28.379 27.740 0.124 0.000 2.361 154 C HN 1.016 nan 8.230 nan 0.000 0.535 155 G N 1.310 110.163 108.800 0.088 0.000 2.131 155 G HA2 -0.220 3.716 3.960 -0.041 0.000 0.223 155 G HA3 -0.220 3.716 3.960 -0.041 0.000 0.223 155 G C 0.959 175.916 174.900 0.096 0.000 0.990 155 G CA 0.440 45.602 45.100 0.103 0.000 0.671 155 G HN 0.830 nan 8.290 nan 0.000 0.521 156 R N 0.590 121.128 120.500 0.064 0.000 2.148 156 R HA 0.093 4.409 4.340 -0.041 0.000 0.223 156 R C 1.264 177.609 176.300 0.074 0.000 1.088 156 R CA 1.909 58.037 56.100 0.046 0.000 0.985 156 R CB -0.094 30.208 30.300 0.003 0.000 0.880 156 R HN 0.672 nan 8.270 nan 0.000 0.451 157 T N -4.287 110.314 114.554 0.078 0.000 2.924 157 T HA 0.294 4.619 4.350 -0.041 0.000 0.291 157 T C 0.840 175.648 174.700 0.181 0.000 1.045 157 T CA -0.872 61.272 62.100 0.072 0.000 1.015 157 T CB 1.012 69.887 68.868 0.011 0.000 1.103 157 T HN 0.062 nan 8.240 nan 0.000 0.496 158 F N 0.258 120.300 119.950 0.153 0.000 2.216 158 F HA -0.048 4.462 4.527 -0.029 0.000 0.300 158 F C 2.453 178.247 175.800 -0.009 0.000 1.085 158 F CA 0.612 58.606 58.000 -0.010 0.000 1.326 158 F CB -0.238 38.717 39.000 -0.075 0.000 1.027 158 F HN 0.586 nan 8.300 nan 0.000 0.497 159 E N 0.662 120.980 120.200 0.197 0.000 2.110 159 E HA -0.192 4.133 4.350 -0.041 0.000 0.193 159 E C 1.840 178.515 176.600 0.125 0.000 0.988 159 E CA 1.237 57.713 56.400 0.127 0.000 0.804 159 E CB -0.234 29.515 29.700 0.083 0.000 0.745 159 E HN 0.442 nan 8.360 nan 0.000 0.458 160 E N 0.136 120.401 120.200 0.109 0.000 2.077 160 E HA -0.152 4.174 4.350 -0.041 0.000 0.193 160 E C 2.065 178.757 176.600 0.154 0.000 0.989 160 E CA 0.788 57.253 56.400 0.108 0.000 0.800 160 E CB -0.094 29.652 29.700 0.077 0.000 0.746 160 E HN 0.251 nan 8.360 nan 0.000 0.452 161 L N 0.523 121.827 121.223 0.134 0.000 2.056 161 L HA -0.147 4.169 4.340 -0.041 0.000 0.207 161 L C 2.617 179.530 176.870 0.071 0.000 1.078 161 L CA 0.904 55.804 54.840 0.099 0.000 0.749 161 L CB -0.503 41.596 42.059 0.067 0.000 0.901 161 L HN 0.144 nan 8.230 nan 0.000 0.433 162 A N -0.609 122.246 122.820 0.059 0.000 1.933 162 A HA -0.293 4.003 4.320 -0.041 0.000 0.218 162 A C 2.194 179.821 177.584 0.072 0.000 1.175 162 A CA 1.594 53.650 52.037 0.032 0.000 0.628 162 A CB -0.870 18.145 19.000 0.024 0.000 0.814 162 A HN 0.496 nan 8.150 nan 0.000 0.444 163 Y N 0.381 120.687 120.300 0.010 0.000 2.181 163 Y HA -0.188 4.340 4.550 -0.036 0.000 0.288 163 Y C 2.066 177.975 175.900 0.014 0.000 1.146 163 Y CA 1.604 59.711 58.100 0.012 0.000 1.164 163 Y CB -0.062 38.408 38.460 0.017 0.000 0.982 163 Y HN 0.230 nan 8.280 nan 0.000 0.515 164 I N 0.442 121.097 120.570 0.142 0.000 2.142 164 I HA -0.323 3.822 4.170 -0.041 0.000 0.240 164 I C 2.432 178.531 176.117 -0.030 0.000 1.078 164 I CA 1.668 63.003 61.300 0.058 0.000 1.343 164 I CB -1.239 36.830 38.000 0.115 0.000 1.046 164 I HN 0.332 nan 8.210 nan 0.000 0.405 165 I N 0.937 121.501 120.570 -0.011 0.000 2.194 165 I HA -0.347 3.799 4.170 -0.041 0.000 0.246 165 I C 2.247 178.329 176.117 -0.058 0.000 1.093 165 I CA 1.954 63.239 61.300 -0.025 0.000 1.355 165 I CB -0.484 37.503 38.000 -0.021 0.000 1.046 165 I HN 0.265 nan 8.210 nan 0.000 0.413 166 D N 0.718 121.062 120.400 -0.093 0.000 2.218 166 D HA -0.136 4.480 4.640 -0.041 0.000 0.204 166 D C 2.107 178.316 176.300 -0.152 0.000 0.976 166 D CA 1.366 55.295 54.000 -0.118 0.000 0.853 166 D CB -0.092 40.623 40.800 -0.141 0.000 0.939 166 D HN 0.296 nan 8.370 nan 0.000 0.481 167 G N -0.558 108.120 108.800 -0.204 0.000 2.880 167 G HA2 0.093 4.029 3.960 -0.041 0.000 0.209 167 G HA3 0.093 4.029 3.960 -0.041 0.000 0.209 167 G C 0.289 175.123 174.900 -0.110 0.000 1.157 167 G CA -0.107 44.882 45.100 -0.186 0.000 0.779 167 G HN 0.169 nan 8.290 nan 0.000 0.539 168 V N 1.256 121.122 119.914 -0.081 0.000 2.432 168 V HA 0.464 4.559 4.120 -0.041 0.000 0.275 168 V C 1.434 177.489 176.094 -0.065 0.000 1.043 168 V CA 0.000 62.262 62.300 -0.064 0.000 0.925 168 V CB 1.071 32.878 31.823 -0.027 0.000 0.985 168 V HN 0.283 nan 8.190 nan 0.000 0.466 169 A N 4.401 127.143 122.820 -0.131 0.000 1.845 169 A HA -0.121 4.175 4.320 -0.041 0.000 0.215 169 A C 1.254 178.872 177.584 0.057 0.000 1.195 169 A CA 1.369 53.328 52.037 -0.130 0.000 0.616 169 A CB -0.503 18.281 19.000 -0.360 0.000 0.832 169 A HN 0.812 nan 8.150 nan 0.000 0.443 170 Y N 1.103 121.399 120.300 -0.008 0.000 2.994 170 Y HA 0.036 4.562 4.550 -0.041 0.000 0.393 170 Y C 1.269 177.164 175.900 -0.009 0.000 1.118 170 Y CA -0.342 57.754 58.100 -0.008 0.000 1.906 170 Y CB -0.343 38.114 38.460 -0.006 0.000 1.925 170 Y HN 0.601 nan 8.280 nan 0.000 0.446 171 N N -0.420 118.352 118.700 0.121 0.000 2.609 171 N HA -0.191 4.525 4.740 -0.041 0.000 0.190 171 N C 0.798 176.338 175.510 0.050 0.000 1.157 171 N CA 1.028 54.114 53.050 0.061 0.000 0.918 171 N CB -0.347 38.153 38.487 0.022 0.000 0.978 171 N HN 0.509 nan 8.380 nan 0.000 0.448 172 D N 0.175 120.610 120.400 0.058 0.000 2.348 172 D HA -0.116 4.499 4.640 -0.041 0.000 0.216 172 D C 0.651 176.966 176.300 0.025 0.000 0.970 172 D CA 0.576 54.593 54.000 0.029 0.000 0.889 172 D CB -0.033 40.775 40.800 0.014 0.000 0.912 172 D HN 0.126 nan 8.370 nan 0.000 0.524 173 K N 0.313 120.741 120.400 0.046 0.000 2.417 173 K HA 0.250 4.546 4.320 -0.041 0.000 0.196 173 K C 0.524 177.144 176.600 0.033 0.000 1.023 173 K CA -0.117 56.193 56.287 0.037 0.000 1.122 173 K CB 0.780 33.315 32.500 0.058 0.000 0.850 173 K HN 0.290 nan 8.250 nan 0.000 0.521 174 L N 1.250 122.492 121.223 0.032 0.000 2.317 174 L HA 0.269 4.585 4.340 -0.041 0.000 0.281 174 L C 0.431 177.314 176.870 0.021 0.000 1.024 174 L CA -0.527 54.329 54.840 0.027 0.000 0.810 174 L CB 1.737 43.813 42.059 0.027 0.000 1.240 174 L HN -0.012 nan 8.230 nan 0.000 0.427 175 S N 1.737 117.450 115.700 0.023 0.000 2.851 175 S HA 0.850 5.296 4.470 -0.041 0.000 0.317 175 S C -0.772 173.857 174.600 0.048 0.000 1.144 175 S CA -0.805 57.414 58.200 0.031 0.000 0.862 175 S CB 2.277 65.488 63.200 0.019 0.000 1.259 175 S HN 0.207 nan 8.310 nan 0.000 0.564 176 V N 0.199 120.162 119.914 0.082 0.000 2.789 176 V HA 0.580 4.676 4.120 -0.041 0.000 0.311 176 V C -0.726 175.420 176.094 0.087 0.000 1.073 176 V CA -0.853 61.520 62.300 0.122 0.000 0.921 176 V CB 1.570 33.543 31.823 0.250 0.000 1.009 176 V HN 1.197 nan 8.190 nan 0.000 0.426 177 C N 5.558 124.880 119.300 0.036 0.000 2.281 177 C HA 0.698 5.133 4.460 -0.041 0.000 0.325 177 C C -0.500 174.489 174.990 -0.002 0.000 1.282 177 C CA -0.676 58.299 59.018 -0.072 0.000 1.640 177 C CB -0.378 27.215 27.740 -0.244 0.000 2.288 177 C HN 0.763 nan 8.230 nan 0.000 0.507 178 F N 6.414 126.270 119.950 -0.157 0.000 2.405 178 F HA 0.452 4.955 4.527 -0.040 0.000 0.355 178 F C 0.060 175.795 175.800 -0.109 0.000 1.121 178 F CA -0.146 57.794 58.000 -0.100 0.000 1.112 178 F CB 0.493 39.354 39.000 -0.232 0.000 1.126 178 F HN 0.652 nan 8.300 nan 0.000 0.481 179 D N 4.142 124.457 120.400 -0.142 0.000 2.344 179 D HA 0.114 4.730 4.640 -0.041 0.000 0.239 179 D C 1.019 177.263 176.300 -0.093 0.000 1.064 179 D CA -0.033 53.899 54.000 -0.114 0.000 0.829 179 D CB 2.017 42.577 40.800 -0.400 0.000 1.129 179 D HN 0.719 nan 8.370 nan 0.000 0.506 180 T N 0.364 114.958 114.554 0.066 0.000 2.821 180 T HA -0.181 4.145 4.350 -0.041 0.000 0.267 180 T C 2.181 176.929 174.700 0.079 0.000 1.046 180 T CA 1.056 63.239 62.100 0.138 0.000 1.139 180 T CB -0.636 68.284 68.868 0.086 0.000 0.871 180 T HN 0.526 nan 8.240 nan 0.000 0.454 181 C N 1.457 120.739 119.300 -0.029 0.000 2.446 181 C HA -0.043 4.393 4.460 -0.041 0.000 0.277 181 C C 2.641 177.784 174.990 0.254 0.000 1.275 181 C CA 0.952 60.013 59.018 0.072 0.000 1.727 181 C CB -1.560 26.153 27.740 -0.045 0.000 2.010 181 C HN 0.713 nan 8.230 nan 0.000 0.486 182 H N 0.417 119.518 119.070 0.052 0.000 2.321 182 H HA -0.134 4.398 4.556 -0.041 0.000 0.300 182 H C 2.544 177.907 175.328 0.058 0.000 1.087 182 H CA 1.899 57.977 56.048 0.050 0.000 1.319 182 H CB -0.322 29.449 29.762 0.015 0.000 1.379 182 H HN 0.679 nan 8.280 nan 0.000 0.501 183 T N -1.090 113.548 114.554 0.140 0.000 2.746 183 T HA -0.252 4.073 4.350 -0.041 0.000 0.267 183 T C 1.946 176.835 174.700 0.314 0.000 1.039 183 T CA 1.593 63.789 62.100 0.160 0.000 1.142 183 T CB -0.633 68.151 68.868 -0.139 0.000 0.866 183 T HN 0.530 nan 8.240 nan 0.000 0.444 184 H N 1.761 120.943 119.070 0.186 0.000 2.321 184 H HA -0.101 4.435 4.556 -0.034 0.000 0.300 184 H C 1.578 176.966 175.328 0.100 0.000 1.087 184 H CA 2.081 58.226 56.048 0.163 0.000 1.319 184 H CB -0.473 29.374 29.762 0.142 0.000 1.379 184 H HN 0.295 nan 8.280 nan 0.000 0.501 185 D N 0.467 120.945 120.400 0.130 0.000 2.178 185 D HA -0.050 4.565 4.640 -0.041 0.000 0.201 185 D C 2.155 178.422 176.300 -0.054 0.000 0.980 185 D CA 1.183 55.185 54.000 0.004 0.000 0.842 185 D CB -0.339 40.524 40.800 0.105 0.000 0.948 185 D HN 0.502 nan 8.370 nan 0.000 0.472 186 A N -0.741 122.079 122.820 0.000 0.000 2.066 186 A HA 0.327 4.622 4.320 -0.041 0.000 0.218 186 A C 1.892 179.369 177.584 -0.179 0.000 1.157 186 A CA 1.641 53.648 52.037 -0.049 0.000 0.670 186 A CB -0.053 18.977 19.000 0.051 0.000 0.804 186 A HN 0.314 nan 8.150 nan 0.000 0.453 187 G N -3.418 105.270 108.800 -0.188 0.000 2.318 187 G HA2 -0.145 3.790 3.960 -0.041 0.000 0.172 187 G HA3 -0.145 3.790 3.960 -0.041 0.000 0.172 187 G C -0.067 174.660 174.900 -0.288 0.000 1.002 187 G CA -0.168 44.766 45.100 -0.277 0.000 0.697 187 G HN 0.290 nan 8.290 nan 0.000 0.483 188 Y N 1.563 121.826 120.300 -0.062 0.000 2.425 188 Y HA 0.438 4.975 4.550 -0.022 0.000 0.331 188 Y C 0.704 176.663 175.900 0.098 0.000 1.157 188 Y CA -0.070 58.039 58.100 0.015 0.000 1.372 188 Y CB 0.879 39.374 38.460 0.058 0.000 1.253 188 Y HN 0.052 nan 8.280 nan 0.000 0.536 189 D N 4.315 124.869 120.400 0.257 0.000 2.619 189 D HA 0.051 4.667 4.640 -0.041 0.000 0.224 189 D C 0.873 177.359 176.300 0.310 0.000 1.133 189 D CA -0.014 54.125 54.000 0.231 0.000 1.017 189 D CB -0.447 40.443 40.800 0.150 0.000 1.077 189 D HN 0.605 nan 8.370 nan 0.000 0.503 190 I N -1.191 119.616 120.570 0.394 0.000 3.428 190 I HA -0.039 4.107 4.170 -0.041 0.000 0.286 190 I C 1.152 177.465 176.117 0.327 0.000 1.287 190 I CA 0.011 61.588 61.300 0.461 0.000 1.396 190 I CB 0.184 38.516 38.000 0.553 0.000 1.062 190 I HN -0.037 nan 8.210 nan 0.000 0.471 191 V N 2.132 122.201 119.914 0.257 0.000 2.346 191 V HA -0.098 3.998 4.120 -0.041 0.000 0.244 191 V C 1.998 178.168 176.094 0.126 0.000 1.037 191 V CA 1.862 64.260 62.300 0.163 0.000 1.029 191 V CB -0.729 31.188 31.823 0.156 0.000 0.663 191 V HN 0.525 nan 8.190 nan 0.000 0.454 192 N N -0.678 118.102 118.700 0.134 0.000 2.322 192 N HA 0.041 4.757 4.740 -0.041 0.000 0.181 192 N C 0.148 175.719 175.510 0.103 0.000 1.088 192 N CA 0.531 53.636 53.050 0.091 0.000 0.885 192 N CB 0.747 39.278 38.487 0.073 0.000 1.013 192 N HN 0.415 nan 8.380 nan 0.000 0.472 193 D N -0.326 120.171 120.400 0.162 0.000 3.220 193 D HA 0.070 4.685 4.640 -0.041 0.000 0.309 193 D C 0.371 176.807 176.300 0.227 0.000 1.276 193 D CA -0.508 53.590 54.000 0.163 0.000 0.736 193 D CB -0.427 40.446 40.800 0.121 0.000 1.304 193 D HN -0.176 nan 8.370 nan 0.000 0.582 194 F N 1.250 121.305 119.950 0.175 0.000 2.126 194 F HA -0.139 4.363 4.527 -0.042 0.000 0.299 194 F C 1.605 177.494 175.800 0.149 0.000 1.096 194 F CA 1.706 59.821 58.000 0.192 0.000 1.255 194 F CB 0.184 39.331 39.000 0.246 0.000 0.997 194 F HN 0.131 nan 8.300 nan 0.000 0.479 195 D N 0.055 120.483 120.400 0.047 0.000 2.149 195 D HA -0.167 4.449 4.640 -0.041 0.000 0.198 195 D C 2.423 178.652 176.300 -0.118 0.000 0.990 195 D CA 1.526 55.477 54.000 -0.082 0.000 0.839 195 D CB -0.732 40.167 40.800 0.164 0.000 0.948 195 D HN 0.493 nan 8.370 nan 0.000 0.460 196 G N 0.839 109.635 108.800 -0.007 0.000 2.408 196 G HA2 -0.176 3.759 3.960 -0.041 0.000 0.217 196 G HA3 -0.176 3.759 3.960 -0.041 0.000 0.217 196 G C 1.899 176.835 174.900 0.060 0.000 1.150 196 G CA 0.442 45.565 45.100 0.039 0.000 0.776 196 G HN 0.205 nan 8.290 nan 0.000 0.542 197 V N 0.500 120.447 119.914 0.054 0.000 2.427 197 V HA -0.087 4.008 4.120 -0.041 0.000 0.248 197 V C 2.656 178.776 176.094 0.043 0.000 1.051 197 V CA 1.392 63.800 62.300 0.180 0.000 1.048 197 V CB -0.336 31.656 31.823 0.282 0.000 0.666 197 V HN 0.315 nan 8.190 nan 0.000 0.456 198 L N 0.168 121.161 121.223 -0.384 0.000 2.093 198 L HA -0.116 4.200 4.340 -0.041 0.000 0.208 198 L C 2.337 179.104 176.870 -0.171 0.000 1.085 198 L CA 1.843 56.384 54.840 -0.499 0.000 0.755 198 L CB -0.536 40.973 42.059 -0.917 0.000 0.904 198 L HN 0.348 nan 8.230 nan 0.000 0.435 199 E N -0.795 119.346 120.200 -0.098 0.000 2.106 199 E HA -0.255 4.071 4.350 -0.041 0.000 0.192 199 E C 2.035 178.681 176.600 0.077 0.000 0.984 199 E CA 1.219 57.617 56.400 -0.004 0.000 0.806 199 E CB -0.072 29.631 29.700 0.005 0.000 0.750 199 E HN 0.571 nan 8.360 nan 0.000 0.458 200 E N 0.228 120.520 120.200 0.153 0.000 2.072 200 E HA -0.203 4.122 4.350 -0.041 0.000 0.191 200 E C 1.747 178.506 176.600 0.264 0.000 0.985 200 E CA 0.773 57.324 56.400 0.252 0.000 0.801 200 E CB -0.112 29.818 29.700 0.384 0.000 0.750 200 E HN 0.267 nan 8.360 nan 0.000 0.452 201 F N 1.422 121.360 119.950 -0.019 0.000 2.134 201 F HA -0.217 4.285 4.527 -0.042 0.000 0.299 201 F C 1.994 177.652 175.800 -0.237 0.000 1.097 201 F CA 1.949 59.672 58.000 -0.460 0.000 1.264 201 F CB -0.095 38.485 39.000 -0.700 0.000 1.001 201 F HN 0.075 nan 8.300 nan 0.000 0.479 202 D N -0.006 120.494 120.400 0.166 0.000 2.144 202 D HA -0.205 4.411 4.640 -0.041 0.000 0.199 202 D C 2.337 178.645 176.300 0.014 0.000 0.984 202 D CA 1.189 55.247 54.000 0.096 0.000 0.834 202 D CB -0.251 40.581 40.800 0.053 0.000 0.955 202 D HN 0.278 nan 8.370 nan 0.000 0.465 203 R N -0.303 120.213 120.500 0.026 0.000 2.090 203 R HA -0.037 4.278 4.340 -0.041 0.000 0.228 203 R C 1.847 178.147 176.300 -0.001 0.000 1.110 203 R CA 0.906 57.019 56.100 0.022 0.000 0.973 203 R CB 0.024 30.354 30.300 0.051 0.000 0.869 203 R HN 0.188 nan 8.270 nan 0.000 0.440 204 I N 0.091 120.650 120.570 -0.019 0.000 2.494 204 I HA -0.084 4.061 4.170 -0.041 0.000 0.250 204 I C 1.978 178.016 176.117 -0.132 0.000 1.112 204 I CA 0.771 62.053 61.300 -0.031 0.000 1.438 204 I CB -0.386 37.652 38.000 0.063 0.000 1.111 204 I HN 0.176 nan 8.210 nan 0.000 0.431 205 I N -0.035 120.344 120.570 -0.318 0.000 3.136 205 I HA 0.301 4.447 4.170 -0.041 0.000 0.262 205 I C 0.852 176.824 176.117 -0.243 0.000 1.132 205 I CA 0.923 61.980 61.300 -0.405 0.000 1.450 205 I CB -0.544 36.887 38.000 -0.947 0.000 1.315 205 I HN 0.247 nan 8.210 nan 0.000 0.460 206 G N 1.350 110.036 108.800 -0.190 0.000 3.233 206 G HA2 -0.110 3.826 3.960 -0.041 0.000 0.686 206 G HA3 -0.110 3.826 3.960 -0.041 0.000 0.686 206 G C 0.193 175.182 174.900 0.148 0.000 1.153 206 G CA -0.526 44.571 45.100 -0.006 0.000 0.853 206 G HN 0.133 nan 8.290 nan 0.000 0.582 207 L N 1.750 123.065 121.223 0.153 0.000 2.265 207 L HA 0.029 4.344 4.340 -0.041 0.000 0.215 207 L C 2.931 179.837 176.870 0.058 0.000 1.117 207 L CA 1.668 56.575 54.840 0.112 0.000 0.782 207 L CB -0.221 41.830 42.059 -0.014 0.000 0.914 207 L HN 0.820 nan 8.230 nan 0.000 0.441 208 G N -0.191 108.637 108.800 0.047 0.000 2.470 208 G HA2 -0.213 3.722 3.960 -0.041 0.000 0.220 208 G HA3 -0.213 3.722 3.960 -0.041 0.000 0.220 208 G C 1.724 176.643 174.900 0.033 0.000 1.121 208 G CA 0.270 45.383 45.100 0.023 0.000 0.766 208 G HN 0.359 nan 8.290 nan 0.000 0.553 209 R N -0.914 119.631 120.500 0.074 0.000 2.300 209 R HA 0.274 4.590 4.340 -0.041 0.000 0.199 209 R C 0.528 176.896 176.300 0.113 0.000 0.920 209 R CA -0.384 55.764 56.100 0.079 0.000 1.046 209 R CB 0.079 30.418 30.300 0.065 0.000 0.984 209 R HN 0.275 nan 8.270 nan 0.000 0.493 210 L N 2.424 123.715 121.223 0.114 0.000 2.407 210 L HA 0.063 4.379 4.340 -0.041 0.000 0.282 210 L C 0.469 177.314 176.870 -0.042 0.000 1.110 210 L CA 0.194 55.038 54.840 0.006 0.000 0.863 210 L CB 0.411 42.308 42.059 -0.271 0.000 1.207 210 L HN -0.085 nan 8.230 nan 0.000 0.454 211 K N 3.668 124.053 120.400 -0.025 0.000 2.412 211 K HA 0.317 4.613 4.320 -0.041 0.000 0.202 211 K C -0.725 175.844 176.600 -0.051 0.000 1.102 211 K CA 0.200 56.464 56.287 -0.038 0.000 1.027 211 K CB 1.305 33.792 32.500 -0.021 0.000 0.931 211 K HN 0.376 nan 8.250 nan 0.000 0.557 212 V N 1.652 121.529 119.914 -0.062 0.000 2.932 212 V HA 0.424 4.520 4.120 -0.041 0.000 0.307 212 V C -0.977 175.067 176.094 -0.084 0.000 1.147 212 V CA -0.893 61.367 62.300 -0.067 0.000 0.951 212 V CB 2.791 34.564 31.823 -0.083 0.000 1.031 212 V HN -0.047 nan 8.190 nan 0.000 0.426 213 L N 3.391 124.590 121.223 -0.040 0.000 2.341 213 L HA 0.607 4.922 4.340 -0.041 0.000 0.278 213 L C -0.646 176.299 176.870 0.126 0.000 1.005 213 L CA -0.421 54.416 54.840 -0.005 0.000 0.818 213 L CB 1.783 43.809 42.059 -0.056 0.000 1.259 213 L HN 0.668 nan 8.230 nan 0.000 0.418 214 H N 4.359 123.429 119.070 0.001 0.000 2.511 214 H HA 0.431 4.962 4.556 -0.041 0.000 0.328 214 H C -0.722 174.556 175.328 -0.084 0.000 1.044 214 H CA -0.978 55.037 56.048 -0.056 0.000 1.212 214 H CB 1.896 31.609 29.762 -0.082 0.000 1.428 214 H HN 0.245 nan 8.280 nan 0.000 0.483 215 I N 4.301 124.875 120.570 0.007 0.000 2.330 215 I HA 0.207 4.352 4.170 -0.041 0.000 0.286 215 I C -0.256 175.816 176.117 -0.075 0.000 1.025 215 I CA -0.430 60.842 61.300 -0.046 0.000 1.197 215 I CB 0.247 38.215 38.000 -0.054 0.000 1.358 215 I HN 0.631 nan 8.210 nan 0.000 0.467 216 N N 4.212 122.846 118.700 -0.110 0.000 2.287 216 N HA 0.277 4.992 4.740 -0.041 0.000 0.289 216 N C -0.748 174.717 175.510 -0.076 0.000 1.066 216 N CA -0.574 52.394 53.050 -0.136 0.000 0.841 216 N CB 2.699 40.916 38.487 -0.450 0.000 1.599 216 N HN 0.430 nan 8.380 nan 0.000 0.476 217 D N -0.123 120.281 120.400 0.007 0.000 2.451 217 D HA 0.306 4.921 4.640 -0.041 0.000 0.259 217 D C -0.565 175.758 176.300 0.038 0.000 1.201 217 D CA 0.095 54.102 54.000 0.012 0.000 1.028 217 D CB 1.262 42.109 40.800 0.077 0.000 1.095 217 D HN 0.293 nan 8.370 nan 0.000 0.539 218 S N -0.554 115.170 115.700 0.040 0.000 2.536 218 S HA 0.302 4.747 4.470 -0.041 0.000 0.287 218 S C 0.331 175.049 174.600 0.196 0.000 1.101 218 S CA -0.674 57.597 58.200 0.118 0.000 0.950 218 S CB 1.207 64.474 63.200 0.111 0.000 1.056 218 S HN 0.347 nan 8.310 nan 0.000 0.481 219 K N 2.064 122.580 120.400 0.192 0.000 2.487 219 K HA 0.143 4.439 4.320 -0.041 0.000 0.192 219 K C -0.257 176.417 176.600 0.124 0.000 1.027 219 K CA 0.486 56.900 56.287 0.211 0.000 1.054 219 K CB -0.065 32.524 32.500 0.148 0.000 0.824 219 K HN 0.510 nan 8.250 nan 0.000 0.510 220 N N -0.340 118.330 118.700 -0.050 0.000 2.405 220 N HA 0.281 4.996 4.740 -0.041 0.000 0.285 220 N C -2.953 172.249 175.510 -0.513 0.000 1.262 220 N CA -1.878 50.942 53.050 -0.383 0.000 0.773 220 N CB 1.871 40.286 38.487 -0.119 0.000 1.490 220 N HN -0.279 nan 8.380 nan 0.000 0.486 221 P HA 0.057 nan 4.420 nan 0.000 0.272 221 P C -0.708 176.441 177.300 -0.252 0.000 1.240 221 P CA -0.326 62.651 63.100 -0.206 0.000 0.791 221 P CB 0.540 32.171 31.700 -0.114 0.000 0.978 222 R N 1.231 121.494 120.500 -0.395 0.000 2.537 222 R HA 0.169 4.485 4.340 -0.041 0.000 0.281 222 R C 1.057 177.156 176.300 -0.335 0.000 0.988 222 R CA 1.388 57.078 56.100 -0.684 0.000 1.077 222 R CB -1.079 29.020 30.300 -0.334 0.000 0.932 222 R HN 0.841 nan 8.270 nan 0.000 0.409 223 G N 2.134 110.752 108.800 -0.303 0.000 2.179 223 G HA2 -0.373 3.562 3.960 -0.041 0.000 0.260 223 G HA3 -0.373 3.562 3.960 -0.041 0.000 0.260 223 G C 0.760 175.577 174.900 -0.137 0.000 0.977 223 G CA 0.739 45.727 45.100 -0.187 0.000 0.641 223 G HN 0.781 nan 8.290 nan 0.000 0.533 224 S N 0.080 115.698 115.700 -0.138 0.000 2.423 224 S HA 0.005 4.450 4.470 -0.041 0.000 0.231 224 S C 1.442 176.003 174.600 -0.064 0.000 1.014 224 S CA 1.301 59.446 58.200 -0.092 0.000 0.965 224 S CB -0.278 62.868 63.200 -0.091 0.000 0.785 224 S HN 1.114 nan 8.310 nan 0.000 0.495 225 R N 0.091 120.555 120.500 -0.060 0.000 3.525 225 R HA -0.123 4.192 4.340 -0.041 0.000 0.276 225 R C 0.342 176.619 176.300 -0.039 0.000 1.116 225 R CA 0.939 57.010 56.100 -0.049 0.000 0.745 225 R CB -1.276 28.990 30.300 -0.056 0.000 1.185 225 R HN 0.394 nan 8.270 nan 0.000 0.454 226 K N 0.211 120.601 120.400 -0.017 0.000 2.276 226 K HA -0.004 4.292 4.320 -0.041 0.000 0.198 226 K C 0.343 176.946 176.600 0.006 0.000 1.052 226 K CA 0.462 56.744 56.287 -0.009 0.000 0.984 226 K CB 0.147 32.647 32.500 0.000 0.000 0.836 226 K HN 0.249 nan 8.250 nan 0.000 0.490 227 D N 1.445 121.878 120.400 0.054 0.000 2.848 227 D HA -0.137 4.478 4.640 -0.041 0.000 0.245 227 D C -1.112 175.261 176.300 0.123 0.000 1.122 227 D CA 0.405 54.474 54.000 0.115 0.000 0.769 227 D CB -0.411 40.376 40.800 -0.021 0.000 1.025 227 D HN -0.026 nan 8.370 nan 0.000 0.423 228 R N 1.859 122.460 120.500 0.169 0.000 2.412 228 R HA 0.275 4.591 4.340 -0.041 0.000 0.304 228 R C -0.021 176.428 176.300 0.249 0.000 1.066 228 R CA -0.521 55.653 56.100 0.124 0.000 0.923 228 R CB 0.604 30.950 30.300 0.077 0.000 1.156 228 R HN 0.445 nan 8.270 nan 0.000 0.513 229 H N 0.656 119.786 119.070 0.101 0.000 2.771 229 H HA 0.116 4.646 4.556 -0.042 0.000 0.364 229 H C 0.105 175.497 175.328 0.106 0.000 1.133 229 H CA 0.069 56.182 56.048 0.108 0.000 1.423 229 H CB 1.296 31.121 29.762 0.106 0.000 1.425 229 H HN 0.353 nan 8.280 nan 0.000 0.606 230 E N 1.314 121.661 120.200 0.245 0.000 2.367 230 E HA 0.152 4.478 4.350 -0.041 0.000 0.273 230 E C -0.966 175.756 176.600 0.203 0.000 0.903 230 E CA -0.894 55.626 56.400 0.200 0.000 0.764 230 E CB 1.038 30.857 29.700 0.198 0.000 1.252 230 E HN 0.493 nan 8.360 nan 0.000 0.446 231 N N 2.736 121.555 118.700 0.199 0.000 2.395 231 N HA 0.022 4.738 4.740 -0.041 0.000 0.246 231 N C 0.075 175.824 175.510 0.398 0.000 1.246 231 N CA 0.170 53.362 53.050 0.237 0.000 0.879 231 N CB 0.361 38.895 38.487 0.078 0.000 1.098 231 N HN 0.471 nan 8.380 nan 0.000 0.444 232 I N 1.338 122.134 120.570 0.376 0.000 2.845 232 I HA -0.100 4.045 4.170 -0.041 0.000 0.290 232 I C 1.711 178.115 176.117 0.479 0.000 1.202 232 I CA 0.907 62.426 61.300 0.366 0.000 1.406 232 I CB -1.142 37.064 38.000 0.344 0.000 1.383 232 I HN 0.840 nan 8.210 nan 0.000 0.549 233 G N 5.822 114.738 108.800 0.194 0.000 2.176 233 G HA2 -0.320 3.615 3.960 -0.041 0.000 0.253 233 G HA3 -0.320 3.615 3.960 -0.041 0.000 0.253 233 G C 0.471 175.091 174.900 -0.467 0.000 0.979 233 G CA -0.121 44.841 45.100 -0.230 0.000 0.641 233 G HN 0.528 nan 8.290 nan 0.000 0.530 234 F N 1.690 121.681 119.950 0.069 0.000 2.693 234 F HA 0.500 5.002 4.527 -0.042 0.000 0.303 234 F C 1.759 177.574 175.800 0.025 0.000 1.097 234 F CA 0.489 58.537 58.000 0.080 0.000 1.330 234 F CB 0.733 39.819 39.000 0.144 0.000 1.067 234 F HN 0.416 nan 8.300 nan 0.000 0.565 235 G N -1.768 107.090 108.800 0.097 0.000 3.251 235 G HA2 0.183 4.119 3.960 -0.041 0.000 0.248 235 G HA3 0.183 4.119 3.960 -0.041 0.000 0.248 235 G C 0.339 175.225 174.900 -0.024 0.000 1.320 235 G CA -0.364 44.792 45.100 0.092 0.000 0.982 235 G HN 0.182 nan 8.290 nan 0.000 0.575 236 H N -0.785 118.275 119.070 -0.018 0.000 2.546 236 H HA 0.089 4.622 4.556 -0.039 0.000 0.277 236 H C 2.044 177.299 175.328 -0.122 0.000 1.004 236 H CA 0.738 56.777 56.048 -0.015 0.000 1.231 236 H CB 0.579 30.413 29.762 0.120 0.000 1.382 236 H HN 0.197 nan 8.280 nan 0.000 0.580 237 I N -0.201 120.281 120.570 -0.147 0.000 2.385 237 I HA 0.088 4.234 4.170 -0.041 0.000 0.244 237 I C 1.072 177.126 176.117 -0.105 0.000 1.089 237 I CA 0.660 61.847 61.300 -0.188 0.000 1.410 237 I CB 0.185 38.035 38.000 -0.251 0.000 1.117 237 I HN 0.238 nan 8.210 nan 0.000 0.429 238 G N 0.205 108.932 108.800 -0.121 0.000 2.690 238 G HA2 -0.276 3.659 3.960 -0.041 0.000 0.686 238 G HA3 -0.276 3.659 3.960 -0.041 0.000 0.686 238 G C -0.039 174.778 174.900 -0.138 0.000 1.277 238 G CA -0.141 44.863 45.100 -0.160 0.000 0.799 238 G HN 0.186 nan 8.290 nan 0.000 0.613 239 F N 2.001 121.749 119.950 -0.336 0.000 2.102 239 F HA 0.105 4.608 4.527 -0.041 0.000 0.298 239 F C 2.886 178.639 175.800 -0.079 0.000 1.105 239 F CA 3.227 61.104 58.000 -0.205 0.000 1.239 239 F CB -0.354 38.484 39.000 -0.270 0.000 0.991 239 F HN 0.921 nan 8.300 nan 0.000 0.474 240 A N 0.341 123.163 122.820 0.004 0.000 1.892 240 A HA -0.216 4.079 4.320 -0.041 0.000 0.218 240 A C 2.367 179.902 177.584 -0.082 0.000 1.188 240 A CA 2.258 54.284 52.037 -0.018 0.000 0.631 240 A CB -1.633 17.374 19.000 0.012 0.000 0.822 240 A HN 0.526 nan 8.150 nan 0.000 0.447 241 A N -0.633 122.139 122.820 -0.080 0.000 1.898 241 A HA 0.046 4.342 4.320 -0.041 0.000 0.216 241 A C 2.186 179.702 177.584 -0.114 0.000 1.181 241 A CA 1.405 53.420 52.037 -0.037 0.000 0.620 241 A CB -0.562 18.432 19.000 -0.010 0.000 0.819 241 A HN 0.467 nan 8.150 nan 0.000 0.442 242 L N -0.517 120.580 121.223 -0.210 0.000 2.056 242 L HA -0.185 4.131 4.340 -0.041 0.000 0.207 242 L C 2.490 179.176 176.870 -0.306 0.000 1.078 242 L CA 1.656 56.341 54.840 -0.258 0.000 0.749 242 L CB -0.547 41.377 42.059 -0.225 0.000 0.901 242 L HN 0.539 nan 8.230 nan 0.000 0.433 243 N N -0.561 117.871 118.700 -0.447 0.000 2.188 243 N HA -0.273 4.443 4.740 -0.041 0.000 0.184 243 N C 1.909 177.421 175.510 0.004 0.000 1.018 243 N CA 1.058 53.920 53.050 -0.313 0.000 0.858 243 N CB -0.187 37.934 38.487 -0.609 0.000 0.989 243 N HN 0.273 nan 8.380 nan 0.000 0.426 244 Y N 0.462 120.673 120.300 -0.148 0.000 2.145 244 Y HA -0.099 4.426 4.550 -0.042 0.000 0.286 244 Y C 1.699 177.551 175.900 -0.079 0.000 1.145 244 Y CA 1.311 59.374 58.100 -0.062 0.000 1.148 244 Y CB -0.438 37.994 38.460 -0.047 0.000 0.981 244 Y HN 0.061 nan 8.280 nan 0.000 0.507 245 I N -0.693 119.648 120.570 -0.381 0.000 2.179 245 I HA -0.258 3.888 4.170 -0.041 0.000 0.242 245 I C 2.472 178.355 176.117 -0.389 0.000 1.088 245 I CA 1.174 62.068 61.300 -0.676 0.000 1.357 245 I CB -1.193 36.276 38.000 -0.885 0.000 1.051 245 I HN 0.060 nan 8.210 nan 0.000 0.409 246 V N 0.165 119.905 119.914 -0.290 0.000 2.490 246 V HA -0.264 3.832 4.120 -0.041 0.000 0.250 246 V C 1.860 177.728 176.094 -0.377 0.000 1.061 246 V CA 1.738 63.855 62.300 -0.304 0.000 1.064 246 V CB -0.831 30.811 31.823 -0.302 0.000 0.670 246 V HN 0.515 nan 8.190 nan 0.000 0.461 247 H N -2.245 116.729 119.070 -0.160 0.000 2.542 247 H HA 0.186 4.717 4.556 -0.041 0.000 0.283 247 H C 0.490 175.714 175.328 -0.174 0.000 1.059 247 H CA -0.288 55.685 56.048 -0.125 0.000 1.162 247 H CB -0.078 29.634 29.762 -0.083 0.000 1.539 247 H HN 0.514 nan 8.280 nan 0.000 0.543 248 H N 3.911 122.831 119.070 -0.250 0.000 3.034 248 H HA -0.024 4.508 4.556 -0.040 0.000 0.324 248 H C -1.089 174.146 175.328 -0.156 0.000 1.015 248 H CA -1.082 54.784 56.048 -0.303 0.000 1.429 248 H CB 1.178 30.750 29.762 -0.317 0.000 1.429 248 H HN 0.099 nan 8.280 nan 0.000 0.585 249 P HA -0.195 nan 4.420 nan 0.000 0.219 249 P C 0.676 177.983 177.300 0.012 0.000 1.146 249 P CA 1.353 64.372 63.100 -0.135 0.000 0.808 249 P CB 0.332 31.921 31.700 -0.185 0.000 0.779 250 Q N -1.100 118.838 119.800 0.230 0.000 2.360 250 Q HA 0.181 4.496 4.340 -0.041 0.000 0.202 250 Q C 1.382 177.402 176.000 0.033 0.000 0.915 250 Q CA 0.294 56.185 55.803 0.146 0.000 0.943 250 Q CB -0.063 28.768 28.738 0.154 0.000 1.064 250 Q HN 0.281 nan 8.270 nan 0.000 0.511 251 L N -0.471 120.773 121.223 0.035 0.000 3.168 251 L HA 0.211 4.527 4.340 -0.041 0.000 0.277 251 L C 1.032 177.864 176.870 -0.064 0.000 1.245 251 L CA -0.104 54.698 54.840 -0.063 0.000 1.035 251 L CB 0.297 42.285 42.059 -0.118 0.000 1.399 251 L HN 0.118 nan 8.230 nan 0.000 0.580 252 E N 0.796 120.971 120.200 -0.042 0.000 2.118 252 E HA -0.253 4.072 4.350 -0.041 0.000 0.195 252 E C 0.692 177.262 176.600 -0.049 0.000 0.992 252 E CA 1.520 57.893 56.400 -0.046 0.000 0.804 252 E CB 0.154 29.836 29.700 -0.030 0.000 0.741 252 E HN 0.385 nan 8.360 nan 0.000 0.458 253 D N -0.280 120.091 120.400 -0.047 0.000 2.328 253 D HA 0.032 4.647 4.640 -0.041 0.000 0.221 253 D C -0.338 175.931 176.300 -0.052 0.000 1.072 253 D CA 0.012 53.986 54.000 -0.044 0.000 0.850 253 D CB 0.304 41.082 40.800 -0.036 0.000 0.922 253 D HN -0.074 nan 8.370 nan 0.000 0.516 254 I N 2.604 123.134 120.570 -0.066 0.000 2.331 254 I HA 0.263 4.408 4.170 -0.041 0.000 0.292 254 I C -2.118 173.960 176.117 -0.065 0.000 0.998 254 I CA -3.053 58.204 61.300 -0.072 0.000 1.267 254 I CB 0.918 38.858 38.000 -0.099 0.000 1.386 254 I HN -0.121 nan 8.210 nan 0.000 0.476 255 P HA 0.163 nan 4.420 nan 0.000 0.271 255 P C -0.921 176.364 177.300 -0.025 0.000 1.216 255 P CA -0.409 62.670 63.100 -0.036 0.000 0.771 255 P CB 0.688 32.371 31.700 -0.028 0.000 0.864 256 K N 3.568 123.951 120.400 -0.029 0.000 2.339 256 K HA 0.478 4.774 4.320 -0.041 0.000 0.264 256 K C -0.232 176.368 176.600 -0.001 0.000 0.986 256 K CA -0.450 55.821 56.287 -0.026 0.000 0.866 256 K CB 1.067 33.521 32.500 -0.077 0.000 1.103 256 K HN 0.372 nan 8.250 nan 0.000 0.441 257 I N 4.859 125.450 120.570 0.035 0.000 2.362 257 I HA 0.268 4.413 4.170 -0.041 0.000 0.289 257 I C -0.182 175.863 176.117 -0.120 0.000 0.994 257 I CA -0.741 60.548 61.300 -0.019 0.000 1.158 257 I CB 1.053 39.070 38.000 0.029 0.000 1.315 257 I HN 0.494 nan 8.210 nan 0.000 0.451 258 L N 6.425 127.543 121.223 -0.175 0.000 2.349 258 L HA 0.268 4.584 4.340 -0.041 0.000 0.275 258 L C 0.718 177.328 176.870 -0.433 0.000 1.115 258 L CA 0.074 54.799 54.840 -0.193 0.000 0.820 258 L CB 0.561 42.583 42.059 -0.062 0.000 1.135 258 L HN 0.585 nan 8.230 nan 0.000 0.445 259 E N 0.933 120.952 120.200 -0.302 0.000 3.306 259 E HA 0.092 4.418 4.350 -0.041 0.000 0.197 259 E C -0.358 176.345 176.600 0.172 0.000 0.980 259 E CA -0.236 55.894 56.400 -0.450 0.000 1.259 259 E CB 0.744 30.277 29.700 -0.278 0.000 1.112 259 E HN 0.729 nan 8.360 nan 0.000 0.458 260 T N -0.131 114.608 114.554 0.309 0.000 2.860 260 T HA 0.225 4.551 4.350 -0.041 0.000 0.299 260 T C -2.012 172.913 174.700 0.375 0.000 1.045 260 T CA -1.549 60.759 62.100 0.346 0.000 1.071 260 T CB 0.704 69.736 68.868 0.275 0.000 0.985 260 T HN -0.121 nan 8.240 nan 0.000 0.537 261 P HA 0.110 nan 4.420 nan 0.000 0.271 261 P C -0.555 176.872 177.300 0.213 0.000 1.218 261 P CA -0.474 62.756 63.100 0.217 0.000 0.780 261 P CB 0.276 32.051 31.700 0.126 0.000 0.901 262 Y N 0.436 120.714 120.300 -0.036 0.000 2.426 262 Y HA 0.090 4.615 4.550 -0.041 0.000 0.344 262 Y C 0.990 176.820 175.900 -0.115 0.000 1.256 262 Y CA -0.266 57.767 58.100 -0.112 0.000 1.451 262 Y CB 0.157 38.578 38.460 -0.065 0.000 1.342 262 Y HN 0.049 nan 8.280 nan 0.000 0.600 263 V N 1.183 121.061 119.914 -0.061 0.000 2.483 263 V HA 0.858 4.954 4.120 -0.041 0.000 0.295 263 V C 0.234 176.285 176.094 -0.072 0.000 1.035 263 V CA -0.324 61.913 62.300 -0.105 0.000 0.896 263 V CB 1.116 32.815 31.823 -0.207 0.000 0.986 263 V HN 0.913 nan 8.190 nan 0.000 0.447 264 G N 2.945 111.709 108.800 -0.061 0.000 2.308 264 G HA2 0.218 4.153 3.960 -0.041 0.000 0.288 264 G HA3 0.218 4.153 3.960 -0.041 0.000 0.288 264 G C -0.188 174.693 174.900 -0.032 0.000 1.722 264 G CA -0.536 44.537 45.100 -0.044 0.000 0.924 264 G HN 0.436 nan 8.290 nan 0.000 0.732 265 E N 0.146 120.327 120.200 -0.033 0.000 2.106 265 E HA -0.062 4.263 4.350 -0.041 0.000 0.192 265 E C 0.940 177.532 176.600 -0.014 0.000 0.984 265 E CA 1.591 57.977 56.400 -0.023 0.000 0.806 265 E CB 0.153 29.839 29.700 -0.022 0.000 0.750 265 E HN 0.792 nan 8.360 nan 0.000 0.458 266 D N -0.539 119.854 120.400 -0.012 0.000 2.252 266 D HA 0.107 4.723 4.640 -0.041 0.000 0.245 266 D C 0.646 176.944 176.300 -0.003 0.000 1.009 266 D CA -0.552 53.443 54.000 -0.007 0.000 0.870 266 D CB 2.012 42.808 40.800 -0.007 0.000 1.251 266 D HN -0.341 nan 8.370 nan 0.000 0.460 267 K N 1.642 122.039 120.400 -0.004 0.000 2.113 267 K HA -0.183 4.113 4.320 -0.041 0.000 0.208 267 K C 1.067 177.668 176.600 0.000 0.000 1.047 267 K CA 1.677 57.962 56.287 -0.004 0.000 0.928 267 K CB -0.337 32.158 32.500 -0.008 0.000 0.716 267 K HN 0.528 nan 8.250 nan 0.000 0.446 268 N N -0.586 118.115 118.700 0.001 0.000 2.398 268 N HA -0.007 4.708 4.740 -0.041 0.000 0.188 268 N C -0.456 175.060 175.510 0.009 0.000 1.122 268 N CA 0.150 53.202 53.050 0.003 0.000 0.866 268 N CB 0.140 38.627 38.487 0.000 0.000 0.970 268 N HN 0.161 nan 8.380 nan 0.000 0.462 269 N N 0.746 119.453 118.700 0.011 0.000 2.725 269 N HA 0.107 4.822 4.740 -0.041 0.000 0.248 269 N C -1.579 173.941 175.510 0.018 0.000 1.402 269 N CA -0.347 52.709 53.050 0.011 0.000 0.766 269 N CB 0.226 38.712 38.487 -0.002 0.000 1.223 269 N HN -0.170 nan 8.380 nan 0.000 0.515 270 K N 2.119 122.551 120.400 0.053 0.000 2.292 270 K HA 0.461 4.757 4.320 -0.041 0.000 0.257 270 K C -0.827 175.838 176.600 0.108 0.000 0.940 270 K CA -0.433 55.913 56.287 0.098 0.000 0.811 270 K CB 2.320 34.919 32.500 0.165 0.000 1.120 270 K HN 0.342 nan 8.250 nan 0.000 0.428 271 K N 2.559 122.938 120.400 -0.035 0.000 2.375 271 K HA 0.421 4.717 4.320 -0.041 0.000 0.249 271 K C -2.543 173.665 176.600 -0.653 0.000 0.942 271 K CA -2.002 54.148 56.287 -0.230 0.000 0.806 271 K CB 2.062 34.463 32.500 -0.166 0.000 1.227 271 K HN 0.303 nan 8.250 nan 0.000 0.430 272 P HA 0.045 nan 4.420 nan 0.000 0.271 272 P C -2.308 174.444 177.300 -0.914 0.000 1.216 272 P CA -1.047 61.210 63.100 -1.405 0.000 0.776 272 P CB 0.743 31.858 31.700 -0.975 0.000 0.881 273 P HA 0.043 nan 4.420 nan 0.000 0.267 273 P C 0.970 178.021 177.300 -0.415 0.000 1.289 273 P CA 0.300 63.055 63.100 -0.574 0.000 0.866 273 P CB 0.083 31.526 31.700 -0.429 0.000 1.309 274 Y N 1.264 121.347 120.300 -0.362 0.000 2.165 274 Y HA -0.173 4.352 4.550 -0.042 0.000 0.286 274 Y C 2.838 178.632 175.900 -0.176 0.000 1.155 274 Y CA 1.123 59.013 58.100 -0.350 0.000 1.164 274 Y CB -0.747 37.323 38.460 -0.650 0.000 0.978 274 Y HN -0.084 nan 8.280 nan 0.000 0.513 275 K N -0.116 120.247 120.400 -0.060 0.000 2.032 275 K HA -0.218 4.077 4.320 -0.041 0.000 0.209 275 K C 1.819 178.407 176.600 -0.020 0.000 1.048 275 K CA 1.823 58.143 56.287 0.055 0.000 0.927 275 K CB -0.262 32.261 32.500 0.038 0.000 0.712 275 K HN 0.484 nan 8.250 nan 0.000 0.441 276 H N -0.021 119.048 119.070 -0.002 0.000 2.357 276 H HA -0.069 4.462 4.556 -0.041 0.000 0.301 276 H C 1.965 177.329 175.328 0.060 0.000 1.082 276 H CA 1.425 57.481 56.048 0.013 0.000 1.342 276 H CB 0.148 29.893 29.762 -0.030 0.000 1.389 276 H HN 0.412 nan 8.280 nan 0.000 0.511 277 E N 0.608 120.930 120.200 0.203 0.000 2.106 277 E HA -0.088 4.237 4.350 -0.041 0.000 0.192 277 E C 2.319 179.042 176.600 0.206 0.000 0.984 277 E CA 0.509 57.041 56.400 0.220 0.000 0.806 277 E CB 0.101 29.931 29.700 0.217 0.000 0.750 277 E HN 0.386 nan 8.360 nan 0.000 0.458 278 I N 0.998 121.669 120.570 0.168 0.000 2.252 278 I HA -0.251 3.894 4.170 -0.041 0.000 0.245 278 I C 2.514 178.715 176.117 0.139 0.000 1.102 278 I CA 0.885 62.272 61.300 0.145 0.000 1.385 278 I CB -0.252 37.830 38.000 0.138 0.000 1.064 278 I HN 0.085 nan 8.210 nan 0.000 0.414 279 A N 0.366 123.255 122.820 0.116 0.000 1.933 279 A HA -0.252 4.043 4.320 -0.041 0.000 0.218 279 A C 2.388 180.049 177.584 0.129 0.000 1.175 279 A CA 1.691 53.785 52.037 0.095 0.000 0.628 279 A CB -0.605 18.421 19.000 0.042 0.000 0.814 279 A HN 0.440 nan 8.150 nan 0.000 0.444 280 M N -0.679 119.019 119.600 0.162 0.000 2.117 280 M HA -0.087 4.368 4.480 -0.041 0.000 0.262 280 M C 1.868 178.380 176.300 0.354 0.000 1.065 280 M CA 1.610 57.028 55.300 0.196 0.000 1.114 280 M CB -0.233 32.491 32.600 0.206 0.000 1.361 280 M HN 0.407 nan 8.290 nan 0.000 0.408 281 L N -0.524 120.920 121.223 0.370 0.000 2.093 281 L HA -0.169 4.146 4.340 -0.041 0.000 0.208 281 L C 2.560 179.652 176.870 0.370 0.000 1.085 281 L CA 1.122 56.192 54.840 0.383 0.000 0.755 281 L CB -0.528 41.653 42.059 0.204 0.000 0.904 281 L HN 0.280 nan 8.230 nan 0.000 0.435 282 R N -0.279 120.371 120.500 0.250 0.000 2.115 282 R HA -0.069 4.247 4.340 -0.041 0.000 0.230 282 R C 2.224 178.641 176.300 0.195 0.000 1.111 282 R CA 1.192 57.426 56.100 0.224 0.000 0.976 282 R CB -0.285 30.099 30.300 0.141 0.000 0.870 282 R HN 0.321 nan 8.270 nan 0.000 0.445 283 A N 0.446 123.368 122.820 0.171 0.000 2.123 283 A HA -0.070 4.225 4.320 -0.041 0.000 0.214 283 A C 0.600 178.259 177.584 0.126 0.000 1.152 283 A CA 0.223 52.328 52.037 0.114 0.000 0.728 283 A CB 0.095 19.140 19.000 0.075 0.000 0.814 283 A HN 0.365 nan 8.150 nan 0.000 0.464 284 Q N -0.575 119.369 119.800 0.239 0.000 2.475 284 Q HA -0.167 4.148 4.340 -0.041 0.000 0.280 284 Q C -0.068 176.097 176.000 0.275 0.000 1.234 284 Q CA 0.783 56.770 55.803 0.307 0.000 0.873 284 Q CB -2.223 26.543 28.738 0.046 0.000 1.256 284 Q HN 0.568 nan 8.270 nan 0.000 0.475 285 S N -0.170 115.577 115.700 0.078 0.000 2.672 285 S HA 0.616 5.062 4.470 -0.041 0.000 0.291 285 S C -0.757 173.506 174.600 -0.562 0.000 1.145 285 S CA -0.826 57.276 58.200 -0.163 0.000 1.013 285 S CB 1.010 64.159 63.200 -0.086 0.000 1.017 285 S HN 0.327 nan 8.310 nan 0.000 0.487 286 F N 4.065 123.419 119.950 -0.992 0.000 2.484 286 F HA 0.402 4.906 4.527 -0.039 0.000 0.360 286 F C 0.237 175.767 175.800 -0.450 0.000 1.101 286 F CA 0.107 57.484 58.000 -1.037 0.000 1.251 286 F CB 0.622 39.127 39.000 -0.824 0.000 1.132 286 F HN 0.575 nan 8.300 nan 0.000 0.570 287 D N 4.805 124.454 120.400 -1.252 0.000 2.461 287 D HA 0.163 4.778 4.640 -0.041 0.000 0.240 287 D C 0.142 175.762 176.300 -1.133 0.000 1.094 287 D CA -0.491 52.994 54.000 -0.859 0.000 0.868 287 D CB 0.976 41.545 40.800 -0.386 0.000 1.062 287 D HN 0.563 nan 8.370 nan 0.000 0.530 288 D N 1.902 121.747 120.400 -0.925 0.000 2.309 288 D HA -0.162 4.454 4.640 -0.041 0.000 0.212 288 D C 0.999 177.284 176.300 -0.027 0.000 0.968 288 D CA 0.999 54.737 54.000 -0.437 0.000 0.882 288 D CB 0.173 40.907 40.800 -0.110 0.000 0.918 288 D HN 0.564 nan 8.370 nan 0.000 0.503 289 Q N -0.289 119.457 119.800 -0.089 0.000 2.204 289 Q HA 0.221 4.536 4.340 -0.041 0.000 0.209 289 Q C 1.299 177.278 176.000 -0.036 0.000 0.861 289 Q CA -0.251 55.538 55.803 -0.023 0.000 0.971 289 Q CB 0.364 29.072 28.738 -0.050 0.000 1.095 289 Q HN 0.200 nan 8.270 nan 0.000 0.486 290 L N 0.956 122.188 121.223 0.015 0.000 2.043 290 L HA -0.211 4.104 4.340 -0.041 0.000 0.212 290 L C 1.924 178.670 176.870 -0.205 0.000 1.075 290 L CA 1.786 56.601 54.840 -0.042 0.000 0.752 290 L CB -0.211 41.917 42.059 0.114 0.000 0.891 290 L HN 0.310 nan 8.230 nan 0.000 0.432 291 L N -1.280 119.768 121.223 -0.290 0.000 2.093 291 L HA -0.139 4.176 4.340 -0.041 0.000 0.208 291 L C 2.552 179.277 176.870 -0.240 0.000 1.085 291 L CA 0.812 55.433 54.840 -0.365 0.000 0.755 291 L CB -0.844 40.919 42.059 -0.493 0.000 0.904 291 L HN 0.302 nan 8.230 nan 0.000 0.435 292 E N 0.964 121.067 120.200 -0.162 0.000 2.051 292 E HA -0.205 4.120 4.350 -0.041 0.000 0.192 292 E C 2.118 178.640 176.600 -0.131 0.000 0.991 292 E CA 1.206 57.538 56.400 -0.114 0.000 0.799 292 E CB -0.139 29.520 29.700 -0.067 0.000 0.748 292 E HN 0.508 nan 8.360 nan 0.000 0.449 293 K N 0.553 120.861 120.400 -0.152 0.000 2.026 293 K HA -0.070 4.226 4.320 -0.041 0.000 0.208 293 K C 2.377 178.813 176.600 -0.272 0.000 1.048 293 K CA 1.042 57.236 56.287 -0.155 0.000 0.929 293 K CB -0.229 32.206 32.500 -0.108 0.000 0.713 293 K HN 0.092 nan 8.250 nan 0.000 0.439 294 I N 1.380 121.662 120.570 -0.479 0.000 2.286 294 I HA -0.258 3.887 4.170 -0.041 0.000 0.248 294 I C 1.764 177.733 176.117 -0.247 0.000 1.115 294 I CA 0.998 61.989 61.300 -0.516 0.000 1.392 294 I CB -0.264 37.414 38.000 -0.537 0.000 1.065 294 I HN 0.223 nan 8.210 nan 0.000 0.418 295 N N 0.507 119.088 118.700 -0.198 0.000 2.413 295 N HA 0.117 4.832 4.740 -0.041 0.000 0.207 295 N C 0.748 176.206 175.510 -0.086 0.000 1.206 295 N CA 0.556 53.530 53.050 -0.126 0.000 0.832 295 N CB 0.449 38.867 38.487 -0.116 0.000 1.037 295 N HN 0.350 nan 8.380 nan 0.000 0.467 296 A N -1.520 121.253 122.820 -0.079 0.000 2.377 296 A HA 0.388 4.683 4.320 -0.041 0.000 0.174 296 A C 1.143 178.713 177.584 -0.022 0.000 1.663 296 A CA 0.686 52.697 52.037 -0.044 0.000 1.219 296 A CB 0.232 19.208 19.000 -0.041 0.000 1.499 296 A HN 0.194 nan 8.150 nan 0.000 0.481 297 G N -0.840 107.950 108.800 -0.017 0.000 2.176 297 G HA2 0.206 4.141 3.960 -0.041 0.000 0.232 297 G HA3 0.206 4.141 3.960 -0.041 0.000 0.232 297 G C 0.653 175.595 174.900 0.069 0.000 0.986 297 G CA 0.597 45.716 45.100 0.033 0.000 0.643 297 G HN 1.766 nan 8.290 nan 0.000 0.522 298 A N -0.200 122.654 122.820 0.056 0.000 2.366 298 A HA 0.661 4.957 4.320 -0.041 0.000 0.250 298 A C 0.600 178.293 177.584 0.182 0.000 1.099 298 A CA 0.644 52.726 52.037 0.075 0.000 0.794 298 A CB 0.344 19.363 19.000 0.032 0.000 1.056 298 A HN 0.530 nan 8.150 nan 0.000 0.499 299 E N 0.000 120.268 120.200 0.113 0.000 2.725 299 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 299 E CA 0.000 56.451 56.400 0.085 0.000 0.976 299 E CB 0.000 29.707 29.700 0.012 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440