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 1as6_1_A DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLM HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGMNGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAFEL GAAAHFKVTG EWNDDLMTSV LAPSG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.697 174.700 -0.006 0.000 1.109 5 T CA 0.000 62.105 62.100 0.009 0.000 1.349 5 T CB 0.000 68.870 68.868 0.003 0.000 0.612 6 A N 1.112 123.924 122.820 -0.012 0.000 1.849 6 A HA -0.190 nan 4.320 nan 0.000 0.217 6 A C 1.755 179.315 177.584 -0.039 0.000 1.202 6 A CA 3.121 55.141 52.037 -0.027 0.000 0.629 6 A CB -0.710 18.278 19.000 -0.021 0.000 0.834 6 A HN 0.485 8.631 8.150 -0.006 0.000 0.447 7 A N -1.808 120.995 122.820 -0.029 0.000 1.917 7 A HA -0.272 nan 4.320 nan 0.000 0.219 7 A C 2.675 180.237 177.584 -0.037 0.000 1.182 7 A CA 2.803 54.821 52.037 -0.031 0.000 0.633 7 A CB -0.816 18.172 19.000 -0.021 0.000 0.819 7 A HN 0.256 8.394 8.150 -0.021 0.000 0.448 8 E N -1.403 118.779 120.200 -0.029 0.000 2.106 8 E HA -0.351 nan 4.350 nan 0.000 0.192 8 E C 2.590 179.158 176.600 -0.052 0.000 0.984 8 E CA 2.596 58.981 56.400 -0.026 0.000 0.806 8 E CB -0.052 29.645 29.700 -0.004 0.000 0.750 8 E HN -0.726 7.605 8.360 -0.021 0.016 0.458 9 I N -0.618 119.902 120.570 -0.084 0.000 2.252 9 I HA -0.427 nan 4.170 nan 0.000 0.245 9 I C 1.915 177.912 176.117 -0.200 0.000 1.102 9 I CA 3.391 64.573 61.300 -0.196 0.000 1.385 9 I CB -0.136 37.720 38.000 -0.240 0.000 1.064 9 I HN -0.244 7.927 8.210 -0.064 0.000 0.414 10 A N -0.632 122.109 122.820 -0.132 0.000 2.019 10 A HA -0.254 nan 4.320 nan 0.000 0.219 10 A C 1.212 178.743 177.584 -0.089 0.000 1.164 10 A CA 2.754 54.726 52.037 -0.108 0.000 0.644 10 A CB -0.675 18.280 19.000 -0.075 0.000 0.805 10 A HN 0.084 8.171 8.150 -0.105 0.000 0.449 11 A N -3.429 119.346 122.820 -0.074 0.000 2.169 11 A HA -0.063 nan 4.320 nan 0.000 0.212 11 A C 0.240 177.790 177.584 -0.056 0.000 1.153 11 A CA -0.104 51.899 52.037 -0.055 0.000 0.756 11 A CB 0.169 19.145 19.000 -0.039 0.000 0.813 11 A HN -0.548 7.432 8.150 -0.073 0.126 0.471 12 L N 0.465 121.645 121.223 -0.072 0.000 2.506 12 L HA 0.032 nan 4.340 nan 0.000 0.281 12 L C -1.862 174.974 176.870 -0.057 0.000 1.228 12 L CA -1.608 53.198 54.840 -0.057 0.000 0.850 12 L CB -0.419 41.598 42.059 -0.072 0.000 1.110 12 L HN -0.721 7.292 8.230 -0.098 0.158 0.496 13 P HA 0.064 nan 4.420 nan 0.000 0.271 13 P C -1.444 175.825 177.300 -0.052 0.000 1.216 13 P CA -0.071 63.004 63.100 -0.042 0.000 0.771 13 P CB 0.523 32.204 31.700 -0.031 0.000 0.864 14 R N 1.159 121.622 120.500 -0.062 0.000 2.474 14 R HA 0.589 nan 4.340 nan 0.000 0.295 14 R C -0.889 175.361 176.300 -0.083 0.000 0.980 14 R CA -0.894 55.160 56.100 -0.077 0.000 0.934 14 R CB 1.328 31.581 30.300 -0.078 0.000 1.101 14 R HN 0.193 8.428 8.270 -0.058 0.000 0.469 15 Q N 4.921 124.653 119.800 -0.112 0.000 2.275 15 Q HA 0.215 nan 4.340 nan 0.000 0.258 15 Q C -1.742 174.132 176.000 -0.211 0.000 0.960 15 Q CA -0.519 55.205 55.803 -0.132 0.000 0.801 15 Q CB 3.553 32.226 28.738 -0.110 0.000 1.302 15 Q HN 0.551 8.746 8.270 -0.125 0.000 0.433 16 K N 5.360 125.646 120.400 -0.190 0.000 2.249 16 K HA 0.483 nan 4.320 nan 0.000 0.280 16 K C -0.735 175.697 176.600 -0.281 0.000 1.033 16 K CA 0.081 56.224 56.287 -0.240 0.000 0.946 16 K CB 0.868 33.280 32.500 -0.148 0.000 1.005 16 K HN 0.266 8.433 8.250 -0.140 0.000 0.469 17 V N 4.117 123.775 119.914 -0.427 0.000 2.604 17 V HA 0.193 nan 4.120 nan 0.000 0.305 17 V C -0.941 175.028 176.094 -0.208 0.000 1.043 17 V CA -1.114 60.947 62.300 -0.398 0.000 0.888 17 V CB 2.355 33.729 31.823 -0.748 0.000 0.995 17 V HN 0.225 8.098 8.190 -0.529 0.000 0.429 18 E N 5.318 125.463 120.200 -0.091 0.000 2.167 18 E HA 0.157 nan 4.350 nan 0.000 0.284 18 E C -0.825 175.825 176.600 0.083 0.000 1.016 18 E CA -0.975 55.431 56.400 0.011 0.000 0.817 18 E CB 0.736 30.451 29.700 0.026 0.000 1.080 18 E HN 0.171 8.477 8.360 -0.090 0.000 0.397 19 L N 1.344 122.653 121.223 0.144 0.000 2.439 19 L HA 0.132 nan 4.340 nan 0.000 0.261 19 L C -0.453 176.544 176.870 0.212 0.000 1.153 19 L CA -0.372 54.606 54.840 0.230 0.000 0.808 19 L CB 0.857 43.052 42.059 0.227 0.000 1.126 19 L HN 0.221 8.528 8.230 0.129 0.000 0.460 20 V N -3.374 116.692 119.914 0.253 0.000 2.789 20 V HA 0.342 nan 4.120 nan 0.000 0.311 20 V C -1.079 175.155 176.094 0.234 0.000 1.073 20 V CA -2.221 60.209 62.300 0.217 0.000 0.921 20 V CB 2.856 34.813 31.823 0.223 0.000 1.009 20 V HN 0.203 8.576 8.190 0.306 0.000 0.426 21 D N 3.198 123.726 120.400 0.213 0.000 2.414 21 D HA 0.286 nan 4.640 nan 0.000 0.242 21 D C -1.030 175.423 176.300 0.254 0.000 1.129 21 D CA -2.243 51.884 54.000 0.212 0.000 0.885 21 D CB -0.152 40.751 40.800 0.172 0.000 1.198 21 D HN 0.175 8.655 8.370 0.183 0.000 0.437 22 P HA 0.074 nan 4.420 nan 0.000 0.270 22 P C -1.744 175.577 177.300 0.034 0.000 1.223 22 P CA -1.071 62.104 63.100 0.124 0.000 0.785 22 P CB -0.618 31.107 31.700 0.041 0.000 0.923 23 P HA 0.128 nan 4.420 nan 0.000 0.249 23 P C -1.197 176.023 177.300 -0.133 0.000 1.229 23 P CA 0.347 63.315 63.100 -0.220 0.000 0.788 23 P CB 0.533 31.997 31.700 -0.392 0.000 1.072 24 F N 0.522 120.566 119.950 0.157 0.000 2.403 24 F HA -0.024 nan 4.527 nan 0.000 0.320 24 F C -0.921 174.941 175.800 0.104 0.000 1.176 24 F CA 1.293 59.363 58.000 0.117 0.000 1.206 24 F CB 0.801 39.862 39.000 0.100 0.000 1.235 24 F HN -0.769 7.536 8.300 0.153 0.087 0.565 25 V N -0.276 119.786 119.914 0.246 0.000 2.656 25 V HA 0.301 nan 4.120 nan 0.000 0.307 25 V C -0.521 175.669 176.094 0.159 0.000 1.051 25 V CA -2.259 60.115 62.300 0.124 0.000 0.893 25 V CB 1.437 33.272 31.823 0.021 0.000 0.999 25 V HN 0.129 8.483 8.190 0.274 0.000 0.426 26 H N 1.766 120.971 119.070 0.225 0.000 2.801 26 H HA 0.058 nan 4.556 nan 0.000 0.377 26 H C -0.285 175.216 175.328 0.290 0.000 1.304 26 H CA -0.449 55.733 56.048 0.224 0.000 1.451 26 H CB 0.726 30.624 29.762 0.227 0.000 1.474 26 H HN 0.399 8.707 8.280 0.047 0.000 0.620 27 A N 1.733 124.810 122.820 0.428 0.000 2.511 27 A HA -0.190 nan 4.320 nan 0.000 0.242 27 A C -1.601 176.241 177.584 0.429 0.000 1.069 27 A CA 1.072 53.279 52.037 0.284 0.000 0.763 27 A CB 0.263 19.362 19.000 0.166 0.000 1.001 27 A HN 0.445 8.836 8.150 0.401 0.000 0.498 28 H N -3.025 116.144 119.070 0.164 0.000 2.917 28 H HA 0.204 nan 4.556 nan 0.000 0.299 28 H C -2.632 172.770 175.328 0.122 0.000 1.418 28 H CA -1.571 54.579 56.048 0.171 0.000 1.138 28 H CB 0.989 30.832 29.762 0.136 0.000 1.830 28 H HN -0.488 7.683 8.280 -0.181 0.000 0.514 29 S N -1.141 114.695 115.700 0.225 0.000 2.503 29 S HA 0.375 nan 4.470 nan 0.000 0.301 29 S C 0.256 175.024 174.600 0.280 0.000 1.087 29 S CA -1.763 56.500 58.200 0.105 0.000 1.042 29 S CB 3.137 66.371 63.200 0.055 0.000 1.043 29 S HN -0.091 8.468 8.310 0.417 0.000 0.489 30 Q N 3.233 123.087 119.800 0.090 0.000 2.046 30 Q HA -0.242 nan 4.340 nan 0.000 0.200 30 Q C -0.671 175.454 176.000 0.208 0.000 0.975 30 Q CA 2.984 58.845 55.803 0.098 0.000 0.836 30 Q CB 0.353 28.962 28.738 -0.214 0.000 0.896 30 Q HN 0.406 8.639 8.270 -0.063 0.000 0.428 31 V N -1.098 118.837 119.914 0.034 0.000 2.465 31 V HA 0.202 nan 4.120 nan 0.000 0.279 31 V C -0.883 175.075 176.094 -0.226 0.000 1.045 31 V CA -1.676 60.593 62.300 -0.051 0.000 0.938 31 V CB 0.553 32.334 31.823 -0.069 0.000 0.986 31 V HN -0.652 7.523 8.190 -0.025 0.000 0.467 32 A N 7.116 129.617 122.820 -0.533 0.000 2.540 32 A HA -0.013 nan 4.320 nan 0.000 0.239 32 A C -0.616 176.786 177.584 -0.304 0.000 1.061 32 A CA 0.934 52.515 52.037 -0.760 0.000 0.758 32 A CB 0.294 18.940 19.000 -0.589 0.000 0.991 32 A HN 0.765 8.575 8.150 -0.374 0.116 0.502 33 E N 3.543 123.613 120.200 -0.216 0.000 2.073 33 E HA 0.159 nan 4.350 nan 0.000 0.269 33 E C 0.021 176.574 176.600 -0.079 0.000 0.917 33 E CA -0.868 55.468 56.400 -0.106 0.000 0.757 33 E CB 0.913 30.576 29.700 -0.061 0.000 1.111 33 E HN 0.429 8.646 8.360 -0.239 0.000 0.410 34 G N 4.634 113.393 108.800 -0.068 0.000 2.660 34 G HA2 -0.364 nan 3.960 nan 0.000 0.215 34 G HA3 -0.364 nan 3.960 nan 0.000 0.215 34 G C -1.094 173.778 174.900 -0.047 0.000 1.345 34 G CA -0.956 44.116 45.100 -0.047 0.000 0.877 34 G HN -0.000 8.247 8.290 -0.072 0.000 0.549 35 G N -2.189 106.595 108.800 -0.027 0.000 2.525 35 G HA2 0.191 nan 3.960 nan 0.000 0.287 35 G HA3 0.191 nan 3.960 nan 0.000 0.287 35 G C -2.277 172.622 174.900 -0.001 0.000 1.350 35 G CA -1.499 43.592 45.100 -0.015 0.000 1.039 35 G HN -0.051 8.225 8.290 -0.023 0.000 0.513 36 P HA -0.059 nan 4.420 nan 0.000 0.266 36 P C -1.762 175.578 177.300 0.066 0.000 1.195 36 P CA 0.415 63.547 63.100 0.054 0.000 0.768 36 P CB 0.470 32.221 31.700 0.084 0.000 0.838 37 K N 0.206 120.652 120.400 0.076 0.000 2.480 37 K HA 0.614 nan 4.320 nan 0.000 0.258 37 K C -1.271 175.376 176.600 0.078 0.000 0.990 37 K CA -1.431 54.885 56.287 0.047 0.000 0.857 37 K CB 4.237 36.743 32.500 0.010 0.000 1.384 37 K HN -0.010 8.561 8.250 0.080 -0.273 0.446 38 V N 1.963 121.884 119.914 0.010 0.000 2.304 38 V HA 0.461 nan 4.120 nan 0.000 0.269 38 V C -0.817 175.237 176.094 -0.067 0.000 1.036 38 V CA -0.421 61.876 62.300 -0.005 0.000 0.840 38 V CB -0.487 31.282 31.823 -0.090 0.000 1.036 38 V HN 0.453 8.627 8.190 -0.027 0.000 0.466 39 V N 9.122 128.989 119.914 -0.077 0.000 2.455 39 V HA 0.103 nan 4.120 nan 0.000 0.273 39 V C -0.678 175.249 176.094 -0.278 0.000 1.045 39 V CA -0.695 61.488 62.300 -0.196 0.000 0.976 39 V CB -0.586 31.155 31.823 -0.137 0.000 0.993 39 V HN 1.014 9.183 8.190 -0.034 0.000 0.475 40 E N 7.020 126.979 120.200 -0.402 0.000 2.175 40 E HA 0.733 nan 4.350 nan 0.000 0.278 40 E C -1.410 174.878 176.600 -0.520 0.000 0.969 40 E CA -1.514 54.698 56.400 -0.313 0.000 0.796 40 E CB 1.794 31.380 29.700 -0.190 0.000 1.104 40 E HN 0.637 8.641 8.360 -0.412 0.110 0.395 41 F N 2.801 122.712 119.950 -0.065 0.000 2.588 41 F HA 0.529 nan 4.527 nan 0.000 0.314 41 F C -1.320 174.468 175.800 -0.020 0.000 1.069 41 F CA -1.087 56.882 58.000 -0.052 0.000 0.931 41 F CB 4.398 43.367 39.000 -0.052 0.000 1.260 41 F HN 0.572 8.943 8.300 0.118 0.000 0.465 42 T N 2.870 117.543 114.554 0.197 0.000 2.921 42 T HA 0.709 nan 4.350 nan 0.000 0.297 42 T C -1.068 173.707 174.700 0.125 0.000 1.013 42 T CA -0.231 61.945 62.100 0.125 0.000 0.990 42 T CB 1.650 70.564 68.868 0.077 0.000 1.023 42 T HN 0.332 8.705 8.240 0.222 0.000 0.447 43 M N 6.316 125.984 119.600 0.113 0.000 2.326 43 M HA 0.392 nan 4.480 nan 0.000 0.292 43 M C -2.075 174.299 176.300 0.124 0.000 1.081 43 M CA -0.463 54.912 55.300 0.124 0.000 0.919 43 M CB 4.984 37.663 32.600 0.133 0.000 1.634 43 M HN 0.840 9.196 8.290 0.109 0.000 0.451 44 V N 2.329 122.307 119.914 0.106 0.000 2.532 44 V HA 0.686 nan 4.120 nan 0.000 0.295 44 V C -0.807 175.324 176.094 0.062 0.000 1.041 44 V CA -1.140 61.206 62.300 0.077 0.000 0.926 44 V CB 1.160 33.017 31.823 0.057 0.000 0.992 44 V HN 0.547 8.800 8.190 0.106 0.000 0.457 45 I N 6.657 127.233 120.570 0.010 0.000 2.342 45 I HA 0.155 nan 4.170 nan 0.000 0.291 45 I C -0.939 175.116 176.117 -0.102 0.000 1.010 45 I CA -0.065 61.168 61.300 -0.111 0.000 1.308 45 I CB 0.548 38.392 38.000 -0.261 0.000 1.400 45 I HN 0.565 8.788 8.210 0.022 0.000 0.488 46 E N 7.915 128.045 120.200 -0.117 0.000 2.176 46 E HA 0.311 nan 4.350 nan 0.000 0.267 46 E C -1.542 174.996 176.600 -0.103 0.000 0.893 46 E CA -1.513 54.843 56.400 -0.073 0.000 0.761 46 E CB 2.883 32.563 29.700 -0.032 0.000 1.133 46 E HN 0.616 8.892 8.360 -0.140 0.000 0.409 47 E N 6.619 126.784 120.200 -0.059 0.000 2.092 47 E HA 0.362 nan 4.350 nan 0.000 0.271 47 E C -1.098 175.495 176.600 -0.012 0.000 0.919 47 E CA -0.749 55.625 56.400 -0.043 0.000 0.760 47 E CB 1.037 30.743 29.700 0.011 0.000 1.106 47 E HN -0.185 8.316 8.360 -0.028 -0.159 0.408 48 K N 2.071 122.452 120.400 -0.032 0.000 2.556 48 K HA 0.267 nan 4.320 nan 0.000 0.274 48 K C -2.210 174.327 176.600 -0.106 0.000 0.966 48 K CA -1.631 54.630 56.287 -0.042 0.000 0.865 48 K CB 2.850 35.326 32.500 -0.041 0.000 1.444 48 K HN 0.174 8.392 8.250 -0.054 0.000 0.433 49 K N 2.171 122.472 120.400 -0.164 0.000 2.276 49 K HA 0.482 nan 4.320 nan 0.000 0.283 49 K C -0.490 175.999 176.600 -0.185 0.000 1.044 49 K CA 0.394 56.517 56.287 -0.272 0.000 0.944 49 K CB 0.647 32.947 32.500 -0.333 0.000 1.012 49 K HN 0.125 8.302 8.250 -0.121 0.000 0.472 50 I N -1.050 119.395 120.570 -0.208 0.000 2.689 50 I HA 0.458 nan 4.170 nan 0.000 0.299 50 I C -1.688 174.306 176.117 -0.204 0.000 1.059 50 I CA -1.537 59.662 61.300 -0.168 0.000 1.055 50 I CB 3.366 41.281 38.000 -0.142 0.000 1.243 50 I HN 0.439 8.493 8.210 -0.260 0.000 0.425 51 V N 5.224 125.042 119.914 -0.159 0.000 2.407 51 V HA 0.384 nan 4.120 nan 0.000 0.278 51 V C -0.054 175.934 176.094 -0.177 0.000 1.037 51 V CA 0.197 62.398 62.300 -0.164 0.000 0.900 51 V CB 0.787 32.546 31.823 -0.106 0.000 0.983 51 V HN 0.058 8.175 8.190 -0.122 0.000 0.459 52 I N 0.055 120.472 120.570 -0.254 0.000 4.057 52 I HA 0.449 nan 4.170 nan 0.000 0.334 52 I C -1.060 174.971 176.117 -0.144 0.000 1.308 52 I CA -0.303 60.851 61.300 -0.243 0.000 1.125 52 I CB 1.038 38.764 38.000 -0.458 0.000 1.034 52 I HN 0.898 8.925 8.210 -0.304 0.000 0.401 53 D N -0.627 119.708 120.400 -0.108 0.000 2.752 53 D HA 0.090 nan 4.640 nan 0.000 0.313 53 D C -1.028 175.264 176.300 -0.013 0.000 1.225 53 D CA -0.821 53.170 54.000 -0.015 0.000 0.976 53 D CB 1.525 42.373 40.800 0.081 0.000 1.443 53 D HN -0.661 7.629 8.370 -0.133 0.000 0.515 54 D N -3.893 116.514 120.400 0.011 0.000 2.363 54 D HA -0.118 nan 4.640 nan 0.000 0.226 54 D C -0.274 176.037 176.300 0.018 0.000 1.020 54 D CA 0.552 54.558 54.000 0.009 0.000 0.892 54 D CB -0.992 39.816 40.800 0.013 0.000 0.900 54 D HN 0.297 8.681 8.370 0.023 0.000 0.531 55 A N -1.768 121.070 122.820 0.030 0.000 2.465 55 A HA 0.194 nan 4.320 nan 0.000 0.255 55 A C 0.662 178.264 177.584 0.030 0.000 1.274 55 A CA -0.438 51.628 52.037 0.048 0.000 0.920 55 A CB 0.195 19.257 19.000 0.104 0.000 1.033 55 A HN -0.424 7.926 8.150 0.031 -0.181 0.516 56 G N -0.552 108.244 108.800 -0.006 0.000 2.143 56 G HA2 -0.361 nan 3.960 nan 0.000 0.248 56 G HA3 -0.361 nan 3.960 nan 0.000 0.248 56 G C -0.089 174.779 174.900 -0.053 0.000 0.991 56 G CA 0.472 45.555 45.100 -0.028 0.000 0.689 56 G HN -0.495 7.728 8.290 -0.014 0.059 0.522 57 T N 2.261 116.765 114.554 -0.083 0.000 2.867 57 T HA -0.123 nan 4.350 nan 0.000 0.297 57 T C -0.697 173.861 174.700 -0.237 0.000 0.989 57 T CA 2.106 64.105 62.100 -0.168 0.000 1.159 57 T CB 0.113 68.764 68.868 -0.361 0.000 0.928 57 T HN -0.509 7.939 8.240 -0.063 -0.246 0.538 58 E N 5.543 125.627 120.200 -0.193 0.000 2.222 58 E HA 0.805 nan 4.350 nan 0.000 0.267 58 E C -1.438 175.004 176.600 -0.263 0.000 0.963 58 E CA -0.611 55.656 56.400 -0.222 0.000 0.837 58 E CB 2.853 32.455 29.700 -0.163 0.000 1.183 58 E HN 0.210 8.497 8.360 -0.121 0.000 0.403 59 V N 0.374 120.090 119.914 -0.330 0.000 2.808 59 V HA 0.324 nan 4.120 nan 0.000 0.308 59 V C -1.596 174.341 176.094 -0.262 0.000 1.099 59 V CA -1.325 60.779 62.300 -0.326 0.000 0.920 59 V CB 4.199 35.621 31.823 -0.668 0.000 1.014 59 V HN 0.408 8.399 8.190 -0.332 0.000 0.425 60 H N 5.872 124.869 119.070 -0.122 0.000 3.008 60 H HA 0.290 nan 4.556 nan 0.000 0.268 60 H C -0.779 174.457 175.328 -0.154 0.000 1.323 60 H CA -0.198 55.792 56.048 -0.096 0.000 1.401 60 H CB -0.861 28.876 29.762 -0.041 0.000 1.556 60 H HN 0.294 8.639 8.280 0.108 0.000 0.502 61 A N 3.146 125.911 122.820 -0.092 0.000 2.386 61 A HA 0.166 nan 4.320 nan 0.000 0.248 61 A C -1.424 176.083 177.584 -0.127 0.000 1.082 61 A CA -0.186 51.795 52.037 -0.093 0.000 0.789 61 A CB 1.413 20.372 19.000 -0.069 0.000 1.025 61 A HN 0.651 8.723 8.150 -0.129 0.000 0.490 62 M N 1.425 120.919 119.600 -0.177 0.000 1.987 62 M HA 0.226 nan 4.480 nan 0.000 0.298 62 M C -1.765 174.364 176.300 -0.286 0.000 0.892 62 M CA -0.572 54.561 55.300 -0.278 0.000 0.885 62 M CB 1.186 33.573 32.600 -0.355 0.000 1.469 62 M HN -0.145 8.064 8.290 -0.136 0.000 0.389 63 A N 2.894 125.572 122.820 -0.237 0.000 2.303 63 A HA 0.581 nan 4.320 nan 0.000 0.320 63 A C -1.733 175.776 177.584 -0.126 0.000 1.192 63 A CA -1.623 50.327 52.037 -0.144 0.000 0.821 63 A CB 2.742 21.725 19.000 -0.028 0.000 1.188 63 A HN 0.827 8.850 8.150 -0.212 0.000 0.492 64 F N 2.515 122.473 119.950 0.014 0.000 2.504 64 F HA -0.119 nan 4.527 nan 0.000 0.369 64 F C 0.589 176.426 175.800 0.062 0.000 1.082 64 F CA 0.833 58.859 58.000 0.043 0.000 1.216 64 F CB 0.004 39.094 39.000 0.150 0.000 1.108 64 F HN 0.461 8.820 8.300 0.099 0.000 0.554 65 N N 4.578 123.417 118.700 0.231 0.000 2.741 65 N HA -0.375 nan 4.740 nan 0.000 0.251 65 N C 0.065 175.645 175.510 0.117 0.000 1.112 65 N CA 0.753 53.900 53.050 0.161 0.000 0.750 65 N CB -0.624 37.972 38.487 0.181 0.000 1.119 65 N HN 0.746 9.253 8.380 0.212 0.000 0.561 66 G N -7.188 101.662 108.800 0.083 0.000 2.184 66 G HA2 -0.475 nan 3.960 nan 0.000 0.264 66 G HA3 -0.475 nan 3.960 nan 0.000 0.264 66 G C -1.528 173.406 174.900 0.058 0.000 0.975 66 G CA 0.796 45.926 45.100 0.050 0.000 0.642 66 G HN -0.208 8.081 8.290 0.072 0.044 0.536 67 T N -4.680 109.931 114.554 0.094 0.000 2.924 67 T HA 0.404 nan 4.350 nan 0.000 0.291 67 T C -2.106 172.651 174.700 0.095 0.000 1.045 67 T CA -2.394 59.760 62.100 0.090 0.000 1.015 67 T CB 2.842 71.776 68.868 0.110 0.000 1.103 67 T HN -0.595 7.668 8.240 0.129 0.054 0.496 68 V N 1.251 121.207 119.914 0.070 0.000 2.409 68 V HA 0.465 nan 4.120 nan 0.000 0.290 68 V C -1.645 174.459 176.094 0.017 0.000 1.017 68 V CA -3.989 58.349 62.300 0.063 0.000 0.841 68 V CB 0.935 32.814 31.823 0.094 0.000 1.003 68 V HN 0.347 8.572 8.190 0.057 0.000 0.426 69 P HA 0.320 nan 4.420 nan 0.000 0.279 69 P C -1.267 176.122 177.300 0.148 0.000 1.282 69 P CA -1.250 61.876 63.100 0.044 0.000 0.788 69 P CB 1.535 33.234 31.700 -0.002 0.000 1.139 70 G N -1.057 107.866 108.800 0.204 0.000 2.636 70 G HA2 0.027 nan 3.960 nan 0.000 0.246 70 G HA3 0.027 nan 3.960 nan 0.000 0.246 70 G C -1.366 173.720 174.900 0.310 0.000 1.216 70 G CA -1.534 43.760 45.100 0.323 0.000 0.854 70 G HN 0.088 8.344 8.290 0.140 0.117 0.572 71 P HA -0.088 nan 4.420 nan 0.000 0.270 71 P C -1.215 176.189 177.300 0.173 0.000 1.223 71 P CA -0.252 63.002 63.100 0.256 0.000 0.785 71 P CB 0.793 32.623 31.700 0.216 0.000 0.923 72 L N 0.961 122.227 121.223 0.071 0.000 2.290 72 L HA 0.249 nan 4.340 nan 0.000 0.284 72 L C -1.533 175.309 176.870 -0.047 0.000 1.078 72 L CA -0.615 54.125 54.840 -0.166 0.000 0.815 72 L CB 1.249 43.119 42.059 -0.316 0.000 1.162 72 L HN 0.216 8.545 8.230 0.164 0.000 0.435 73 M N 6.769 126.304 119.600 -0.108 0.000 2.268 73 M HA 0.270 nan 4.480 nan 0.000 0.344 73 M C -1.795 174.483 176.300 -0.037 0.000 1.106 73 M CA -0.370 54.811 55.300 -0.198 0.000 1.010 73 M CB 1.899 34.037 32.600 -0.771 0.000 1.649 73 M HN -0.317 7.921 8.290 -0.088 0.000 0.443 74 V N 3.366 123.423 119.914 0.237 0.000 2.448 74 V HA 0.806 nan 4.120 nan 0.000 0.295 74 V C -1.013 175.195 176.094 0.191 0.000 1.025 74 V CA -1.280 61.035 62.300 0.026 0.000 0.859 74 V CB 0.643 32.253 31.823 -0.354 0.000 0.988 74 V HN 0.226 8.951 8.190 0.893 0.000 0.431 75 V N 2.015 121.945 119.914 0.026 0.000 3.167 75 V HA 0.834 nan 4.120 nan 0.000 0.310 75 V C -1.811 174.194 176.094 -0.148 0.000 1.207 75 V CA -3.013 59.307 62.300 0.034 0.000 1.059 75 V CB 3.421 35.267 31.823 0.037 0.000 1.079 75 V HN 0.950 9.112 8.190 -0.046 0.000 0.446 76 H N -0.955 118.145 119.070 0.050 0.000 2.616 76 H HA 0.629 nan 4.556 nan 0.000 0.353 76 H C -1.175 174.160 175.328 0.013 0.000 1.170 76 H CA -1.704 54.371 56.048 0.044 0.000 1.212 76 H CB 3.211 32.995 29.762 0.037 0.000 1.653 76 H HN -0.037 8.617 8.280 0.165 -0.275 0.537 77 Q N 0.715 120.604 119.800 0.150 0.000 2.283 77 Q HA -0.521 nan 4.340 nan 0.000 0.301 77 Q C 0.284 176.293 176.000 0.014 0.000 1.063 77 Q CA 2.543 58.389 55.803 0.071 0.000 0.952 77 Q CB 0.298 29.091 28.738 0.092 0.000 1.166 77 Q HN 0.491 8.879 8.270 0.196 0.000 0.381 78 D N 4.133 124.488 120.400 -0.074 0.000 3.070 78 D HA -0.400 nan 4.640 nan 0.000 0.210 78 D C -0.784 175.375 176.300 -0.235 0.000 1.103 78 D CA 1.961 55.863 54.000 -0.162 0.000 0.980 78 D CB -0.675 40.076 40.800 -0.083 0.000 1.100 78 D HN 0.673 8.887 8.370 -0.083 0.106 0.423 79 D N -1.634 118.660 120.400 -0.176 0.000 2.423 79 D HA 0.395 nan 4.640 nan 0.000 0.255 79 D C -1.506 174.585 176.300 -0.348 0.000 1.174 79 D CA 0.073 54.003 54.000 -0.117 0.000 1.008 79 D CB 1.758 42.547 40.800 -0.018 0.000 1.101 79 D HN -0.612 7.623 8.370 -0.118 0.064 0.516 80 Y N -2.939 117.253 120.300 -0.179 0.000 2.352 80 Y HA 0.524 nan 4.550 nan 0.000 0.339 80 Y C -1.145 174.538 175.900 -0.361 0.000 0.992 80 Y CA -1.179 56.749 58.100 -0.287 0.000 1.100 80 Y CB 2.660 41.005 38.460 -0.191 0.000 1.192 80 Y HN 0.317 8.702 8.280 0.175 0.000 0.458 81 L N 2.776 123.667 121.223 -0.554 0.000 2.272 81 L HA 0.533 nan 4.340 nan 0.000 0.289 81 L C -2.176 174.490 176.870 -0.339 0.000 1.032 81 L CA -1.222 53.327 54.840 -0.485 0.000 0.810 81 L CB 2.194 43.730 42.059 -0.871 0.000 1.205 81 L HN 0.769 8.434 8.230 -0.941 0.000 0.422 82 E N 7.644 127.786 120.200 -0.096 0.000 2.141 82 E HA 0.568 nan 4.350 nan 0.000 0.259 82 E C -2.579 174.057 176.600 0.060 0.000 0.883 82 E CA -1.521 54.863 56.400 -0.026 0.000 0.744 82 E CB 2.864 32.541 29.700 -0.037 0.000 1.150 82 E HN 0.804 9.143 8.360 -0.036 0.000 0.420 83 L N 7.420 128.702 121.223 0.098 0.000 2.307 83 L HA 0.682 nan 4.340 nan 0.000 0.284 83 L C -2.096 174.849 176.870 0.125 0.000 1.023 83 L CA -1.256 53.678 54.840 0.157 0.000 0.810 83 L CB 2.955 45.150 42.059 0.227 0.000 1.231 83 L HN 0.789 9.072 8.230 0.087 0.000 0.423 84 T N 8.431 123.051 114.554 0.110 0.000 2.753 84 T HA 0.431 nan 4.350 nan 0.000 0.297 84 T C -2.043 172.716 174.700 0.099 0.000 0.981 84 T CA 0.358 62.510 62.100 0.088 0.000 0.956 84 T CB 0.054 68.960 68.868 0.064 0.000 0.936 84 T HN 0.766 8.972 8.240 0.122 0.106 0.463 85 L N 8.524 129.810 121.223 0.104 0.000 2.296 85 L HA 0.902 nan 4.340 nan 0.000 0.286 85 L C -2.372 174.560 176.870 0.103 0.000 1.023 85 L CA -1.305 53.607 54.840 0.119 0.000 0.812 85 L CB 2.953 45.097 42.059 0.142 0.000 1.223 85 L HN 0.343 8.633 8.230 0.100 0.000 0.421 86 I N 6.006 126.635 120.570 0.097 0.000 2.406 86 I HA 0.356 nan 4.170 nan 0.000 0.290 86 I C -2.454 173.707 176.117 0.074 0.000 0.999 86 I CA -1.130 60.217 61.300 0.078 0.000 1.124 86 I CB 2.645 40.684 38.000 0.065 0.000 1.289 86 I HN 0.751 9.026 8.210 0.107 0.000 0.441 87 N N 7.821 126.568 118.700 0.079 0.000 2.626 87 N HA 0.513 nan 4.740 nan 0.000 0.242 87 N C -2.829 172.724 175.510 0.072 0.000 1.005 87 N CA -3.336 49.767 53.050 0.089 0.000 0.905 87 N CB 2.032 40.604 38.487 0.142 0.000 1.128 87 N HN 0.652 9.078 8.380 0.077 0.000 0.512 88 P HA 0.056 nan 4.420 nan 0.000 0.267 88 P C 0.529 177.858 177.300 0.049 0.000 1.200 88 P CA -0.127 63.000 63.100 0.046 0.000 0.772 88 P CB 0.545 32.267 31.700 0.037 0.000 0.855 89 E N 1.085 121.309 120.200 0.040 0.000 2.401 89 E HA -0.241 nan 4.350 nan 0.000 0.199 89 E C -0.173 176.449 176.600 0.037 0.000 1.023 89 E CA 2.575 58.998 56.400 0.037 0.000 0.859 89 E CB -1.112 28.606 29.700 0.030 0.000 0.780 89 E HN 0.401 8.783 8.360 0.037 0.000 0.523 90 T N -6.769 107.807 114.554 0.037 0.000 3.035 90 T HA -0.100 nan 4.350 nan 0.000 0.268 90 T C 0.656 175.382 174.700 0.043 0.000 1.109 90 T CA 0.219 62.341 62.100 0.036 0.000 1.119 90 T CB -0.231 68.656 68.868 0.031 0.000 0.900 90 T HN -0.141 8.067 8.240 0.036 0.054 0.503 91 N N 2.670 121.402 118.700 0.054 0.000 2.424 91 N HA 0.058 nan 4.740 nan 0.000 0.257 91 N C -0.016 175.533 175.510 0.065 0.000 1.250 91 N CA 0.107 53.201 53.050 0.073 0.000 0.946 91 N CB 0.918 39.472 38.487 0.112 0.000 1.175 91 N HN -0.248 8.004 8.380 0.054 0.160 0.477 92 T N -4.513 110.081 114.554 0.066 0.000 3.040 92 T HA 0.197 nan 4.350 nan 0.000 0.266 92 T C -0.262 174.453 174.700 0.026 0.000 1.005 92 T CA -0.251 61.876 62.100 0.045 0.000 0.906 92 T CB 1.037 69.932 68.868 0.045 0.000 1.082 92 T HN 0.250 9.023 8.240 0.080 -0.485 0.531 93 L N 0.074 121.298 121.223 0.003 0.000 2.323 93 L HA 0.313 nan 4.340 nan 0.000 0.265 93 L C -1.158 175.558 176.870 -0.256 0.000 1.012 93 L CA -1.628 53.147 54.840 -0.109 0.000 0.820 93 L CB 2.815 44.770 42.059 -0.172 0.000 1.334 93 L HN -0.581 7.872 8.230 0.055 -0.191 0.427 94 M N 0.362 119.826 119.600 -0.227 0.000 2.250 94 M HA 0.025 nan 4.480 nan 0.000 0.344 94 M C -1.474 174.587 176.300 -0.398 0.000 1.150 94 M CA 0.062 55.249 55.300 -0.189 0.000 1.147 94 M CB 0.615 33.163 32.600 -0.088 0.000 1.498 94 M HN -0.156 8.053 8.290 -0.134 0.000 0.461 95 H N 2.776 121.868 119.070 0.037 0.000 2.949 95 H HA 0.619 nan 4.556 nan 0.000 0.356 95 H C -1.956 173.383 175.328 0.018 0.000 1.212 95 H CA -0.903 55.154 56.048 0.017 0.000 1.136 95 H CB 4.599 34.365 29.762 0.007 0.000 1.869 95 H HN 0.547 8.865 8.280 0.063 0.000 0.556 96 N N -1.131 117.671 118.700 0.171 0.000 3.364 96 N HA 0.609 nan 4.740 nan 0.000 0.294 96 N C -1.962 173.651 175.510 0.171 0.000 1.562 96 N CA -0.952 52.175 53.050 0.128 0.000 0.862 96 N CB 2.812 41.332 38.487 0.055 0.000 1.691 96 N HN -0.129 8.366 8.380 0.191 0.000 0.572 97 I N -0.771 119.842 120.570 0.072 0.000 2.692 97 I HA 0.070 nan 4.170 nan 0.000 0.293 97 I C -2.238 173.762 176.117 -0.194 0.000 1.200 97 I CA -0.914 60.354 61.300 -0.055 0.000 1.036 97 I CB 3.507 41.358 38.000 -0.247 0.000 1.258 97 I HN 0.250 8.486 8.210 0.045 0.000 0.421 98 D N 7.627 127.828 120.400 -0.332 0.000 2.440 98 D HA 0.296 nan 4.640 nan 0.000 0.239 98 D C -1.662 174.431 176.300 -0.345 0.000 1.084 98 D CA -2.109 51.709 54.000 -0.303 0.000 0.843 98 D CB 1.561 42.124 40.800 -0.394 0.000 1.097 98 D HN 0.713 8.754 8.370 -0.365 0.110 0.531 99 F N 5.009 124.824 119.950 -0.227 0.000 2.404 99 F HA 0.287 nan 4.527 nan 0.000 0.358 99 F C 1.185 176.890 175.800 -0.159 0.000 1.120 99 F CA -0.530 57.316 58.000 -0.255 0.000 1.144 99 F CB 0.853 39.489 39.000 -0.607 0.000 1.133 99 F HN 0.742 8.927 8.300 -0.014 0.106 0.495 100 H N 7.715 126.806 119.070 0.035 0.000 2.518 100 H HA -0.293 nan 4.556 nan 0.000 0.289 100 H C 0.448 175.682 175.328 -0.157 0.000 1.051 100 H CA 2.288 58.369 56.048 0.055 0.000 1.280 100 H CB -0.062 29.851 29.762 0.251 0.000 1.380 100 H HN 0.736 9.142 8.280 0.211 0.000 0.566 101 A N -2.226 120.385 122.820 -0.348 0.000 2.119 101 A HA -0.062 nan 4.320 nan 0.000 0.216 101 A C -0.948 176.246 177.584 -0.650 0.000 1.152 101 A CA 0.553 51.967 52.037 -1.039 0.000 0.708 101 A CB 0.116 18.617 19.000 -0.831 0.000 0.805 101 A HN 0.274 8.314 8.150 -0.093 0.054 0.460 102 A N -1.784 120.605 122.820 -0.718 0.000 2.302 102 A HA 0.211 nan 4.320 nan 0.000 0.285 102 A C -0.673 176.732 177.584 -0.298 0.000 1.105 102 A CA -0.413 51.181 52.037 -0.738 0.000 0.816 102 A CB 1.033 19.352 19.000 -1.136 0.000 1.067 102 A HN -0.644 6.986 8.150 -0.569 0.179 0.489 103 T N 3.604 118.058 114.554 -0.167 0.000 2.809 103 T HA 0.230 nan 4.350 nan 0.000 0.296 103 T C -0.107 174.567 174.700 -0.045 0.000 1.015 103 T CA 0.058 62.111 62.100 -0.078 0.000 0.954 103 T CB 0.011 68.857 68.868 -0.037 0.000 0.950 103 T HN 0.394 8.552 8.240 -0.136 0.000 0.450 104 G N 4.031 112.808 108.800 -0.039 0.000 2.484 104 G HA2 -0.161 nan 3.960 nan 0.000 0.685 104 G HA3 -0.161 nan 3.960 nan 0.000 0.685 104 G C -1.554 173.337 174.900 -0.016 0.000 1.294 104 G CA -0.653 44.437 45.100 -0.016 0.000 0.879 104 G HN -0.242 8.020 8.290 -0.047 0.000 0.646 105 A N -0.269 122.550 122.820 -0.002 0.000 2.462 105 A HA -0.297 nan 4.320 nan 0.000 0.294 105 A C 0.234 177.817 177.584 -0.002 0.000 1.461 105 A CA 0.951 52.990 52.037 0.003 0.000 0.765 105 A CB -1.642 17.366 19.000 0.013 0.000 1.071 105 A HN 0.355 8.507 8.150 0.002 0.000 0.401 106 L N -7.628 113.591 121.223 -0.006 0.000 3.678 106 L HA -0.562 nan 4.340 nan 0.000 0.425 106 L C 0.416 177.275 176.870 -0.019 0.000 1.240 106 L CA 0.538 55.375 54.840 -0.005 0.000 0.876 106 L CB -2.759 39.304 42.059 0.007 0.000 1.766 106 L HN 0.258 8.484 8.230 -0.006 0.000 0.917 107 G N -4.346 104.431 108.800 -0.039 0.000 2.162 107 G HA2 -0.426 nan 3.960 nan 0.000 0.260 107 G HA3 -0.426 nan 3.960 nan 0.000 0.260 107 G C 0.084 174.952 174.900 -0.054 0.000 0.976 107 G CA 0.408 45.468 45.100 -0.067 0.000 0.655 107 G HN 0.404 8.569 8.290 -0.042 0.100 0.533 108 G N -2.583 106.205 108.800 -0.019 0.000 2.218 108 G HA2 -0.341 nan 3.960 nan 0.000 0.216 108 G HA3 -0.341 nan 3.960 nan 0.000 0.216 108 G C 1.162 176.079 174.900 0.027 0.000 0.994 108 G CA -0.005 45.114 45.100 0.032 0.000 0.637 108 G HN -0.007 8.079 8.290 -0.019 0.192 0.505 109 G N 2.799 111.596 108.800 -0.005 0.000 2.432 109 G HA2 -0.278 nan 3.960 nan 0.000 0.219 109 G HA3 -0.278 nan 3.960 nan 0.000 0.219 109 G C 0.845 175.753 174.900 0.013 0.000 1.135 109 G CA 1.340 46.438 45.100 -0.004 0.000 0.767 109 G HN -0.403 7.804 8.290 -0.022 0.069 0.550 110 G N -0.609 108.199 108.800 0.014 0.000 2.534 110 G HA2 -0.062 nan 3.960 nan 0.000 0.217 110 G HA3 -0.062 nan 3.960 nan 0.000 0.217 110 G C 0.497 175.411 174.900 0.024 0.000 1.128 110 G CA 0.386 45.496 45.100 0.017 0.000 0.784 110 G HN -0.458 7.814 8.290 0.010 0.024 0.542 111 L N -2.342 118.901 121.223 0.033 0.000 2.693 111 L HA 0.276 nan 4.340 nan 0.000 0.235 111 L C -0.365 176.536 176.870 0.052 0.000 1.127 111 L CA -0.578 54.287 54.840 0.042 0.000 0.914 111 L CB 0.920 43.009 42.059 0.049 0.000 1.193 111 L HN -0.759 7.322 8.230 0.034 0.169 0.502 112 T N -6.668 107.919 114.554 0.054 0.000 3.339 112 T HA 0.235 nan 4.350 nan 0.000 0.292 112 T C -0.104 174.634 174.700 0.064 0.000 1.012 112 T CA -1.889 60.252 62.100 0.068 0.000 0.937 112 T CB 0.761 69.681 68.868 0.086 0.000 1.164 112 T HN -0.886 7.330 8.240 0.045 0.051 0.509 113 E N 2.380 122.607 120.200 0.045 0.000 2.081 113 E HA 0.027 nan 4.350 nan 0.000 0.270 113 E C -0.512 176.113 176.600 0.042 0.000 1.180 113 E CA 0.336 56.758 56.400 0.036 0.000 0.926 113 E CB -0.690 29.019 29.700 0.015 0.000 1.035 113 E HN -0.150 8.233 8.360 0.038 0.000 0.418 114 I N 1.544 122.150 120.570 0.061 0.000 2.378 114 I HA 0.358 nan 4.170 nan 0.000 0.291 114 I C -1.379 174.773 176.117 0.058 0.000 0.992 114 I CA -2.050 59.288 61.300 0.063 0.000 1.154 114 I CB 1.572 39.622 38.000 0.083 0.000 1.315 114 I HN 0.596 8.853 8.210 0.078 0.000 0.448 115 N N 7.321 126.045 118.700 0.040 0.000 2.434 115 N HA 0.341 nan 4.740 nan 0.000 0.266 115 N C -2.578 172.962 175.510 0.050 0.000 1.223 115 N CA -1.370 51.698 53.050 0.030 0.000 0.972 115 N CB -0.108 38.390 38.487 0.018 0.000 1.207 115 N HN -0.020 8.692 8.380 0.036 -0.310 0.525 116 P HA -0.374 nan 4.420 nan 0.000 0.263 116 P C -0.309 177.018 177.300 0.046 0.000 1.195 116 P CA 1.648 64.783 63.100 0.058 0.000 0.762 116 P CB -0.206 31.523 31.700 0.049 0.000 0.799 117 G N 4.639 113.468 108.800 0.048 0.000 2.159 117 G HA2 -0.409 nan 3.960 nan 0.000 0.227 117 G HA3 -0.409 nan 3.960 nan 0.000 0.227 117 G C -1.126 173.798 174.900 0.039 0.000 0.986 117 G CA -0.235 44.888 45.100 0.039 0.000 0.651 117 G HN 0.776 8.926 8.290 0.056 0.173 0.523 118 E N 0.165 120.393 120.200 0.048 0.000 2.359 118 E HA 0.363 nan 4.350 nan 0.000 0.266 118 E C -1.935 174.699 176.600 0.056 0.000 0.920 118 E CA -1.376 55.053 56.400 0.047 0.000 0.788 118 E CB 3.961 33.689 29.700 0.045 0.000 1.279 118 E HN -0.319 8.032 8.360 0.056 0.042 0.438 119 K N -2.245 118.187 120.400 0.053 0.000 2.466 119 K HA 0.772 nan 4.320 nan 0.000 0.260 119 K C -1.320 175.315 176.600 0.058 0.000 1.011 119 K CA -1.925 54.397 56.287 0.059 0.000 0.871 119 K CB 3.114 35.645 32.500 0.052 0.000 1.404 119 K HN 0.108 8.385 8.250 0.046 0.000 0.450 120 T N -0.116 114.478 114.554 0.066 0.000 2.840 120 T HA 0.372 nan 4.350 nan 0.000 0.317 120 T C -2.436 172.305 174.700 0.070 0.000 1.401 120 T CA -0.456 61.682 62.100 0.064 0.000 1.028 120 T CB 3.117 72.027 68.868 0.070 0.000 1.317 120 T HN 0.243 8.527 8.240 0.073 0.000 0.495 121 I N 3.256 123.864 120.570 0.063 0.000 2.447 121 I HA 0.703 nan 4.170 nan 0.000 0.287 121 I C -1.359 174.802 176.117 0.074 0.000 1.023 121 I CA -0.723 60.616 61.300 0.066 0.000 1.083 121 I CB 2.403 40.429 38.000 0.042 0.000 1.245 121 I HN 0.263 8.506 8.210 0.056 0.000 0.434 122 L N 8.355 129.640 121.223 0.104 0.000 2.341 122 L HA 0.483 nan 4.340 nan 0.000 0.278 122 L C -2.570 174.370 176.870 0.117 0.000 1.005 122 L CA -1.416 53.499 54.840 0.126 0.000 0.818 122 L CB 3.945 46.117 42.059 0.188 0.000 1.259 122 L HN 0.619 8.919 8.230 0.117 0.000 0.418 123 R N 5.289 125.853 120.500 0.107 0.000 2.670 123 R HA 0.765 nan 4.340 nan 0.000 0.289 123 R C -1.558 174.847 176.300 0.175 0.000 0.965 123 R CA -1.127 55.017 56.100 0.074 0.000 0.899 123 R CB 2.950 33.271 30.300 0.035 0.000 1.173 123 R HN 0.203 8.538 8.270 0.107 0.000 0.456 124 F N 0.924 120.861 119.950 -0.021 0.000 2.641 124 F HA 0.296 nan 4.527 nan 0.000 0.308 124 F C -2.656 173.092 175.800 -0.088 0.000 1.105 124 F CA -1.910 56.059 58.000 -0.051 0.000 0.964 124 F CB 3.491 42.401 39.000 -0.151 0.000 1.294 124 F HN 0.584 8.735 8.300 -0.250 0.000 0.442 125 K N 2.177 122.563 120.400 -0.023 0.000 2.276 125 K HA 0.180 nan 4.320 nan 0.000 0.285 125 K C -0.120 176.362 176.600 -0.197 0.000 1.062 125 K CA -0.790 55.245 56.287 -0.421 0.000 0.918 125 K CB 0.857 33.072 32.500 -0.475 0.000 1.055 125 K HN 0.340 8.677 8.250 0.146 0.000 0.477 126 A N 8.382 130.995 122.820 -0.344 0.000 2.981 126 A HA 0.266 nan 4.320 nan 0.000 0.280 126 A C 0.230 177.754 177.584 -0.101 0.000 1.743 126 A CA -0.352 51.602 52.037 -0.138 0.000 1.430 126 A CB -1.103 17.785 19.000 -0.187 0.000 1.085 126 A HN 0.686 8.524 8.150 -0.520 0.000 0.597 127 T N -2.291 112.223 114.554 -0.067 0.000 3.035 127 T HA -0.166 nan 4.350 nan 0.000 0.268 127 T C 0.236 174.946 174.700 0.017 0.000 1.109 127 T CA 1.404 63.480 62.100 -0.041 0.000 1.119 127 T CB 0.000 68.849 68.868 -0.032 0.000 0.900 127 T HN 0.164 8.345 8.240 -0.038 0.036 0.503 128 K N 0.367 120.794 120.400 0.046 0.000 2.345 128 K HA 0.514 nan 4.320 nan 0.000 0.255 128 K C -2.817 173.938 176.600 0.258 0.000 0.934 128 K CA -3.301 53.079 56.287 0.155 0.000 0.801 128 K CB 2.118 34.757 32.500 0.232 0.000 1.137 128 K HN -0.388 7.824 8.250 -0.006 0.034 0.424 129 P HA 0.106 nan 4.420 nan 0.000 0.285 129 P C -1.343 175.944 177.300 -0.020 0.000 1.259 129 P CA -0.989 62.251 63.100 0.232 0.000 0.794 129 P CB 0.935 32.796 31.700 0.269 0.000 0.940 130 G N 0.098 108.745 108.800 -0.255 0.000 2.359 130 G HA2 -0.050 nan 3.960 nan 0.000 0.293 130 G HA3 -0.050 nan 3.960 nan 0.000 0.293 130 G C -2.514 171.995 174.900 -0.653 0.000 1.300 130 G CA 0.302 44.677 45.100 -1.209 0.000 0.888 130 G HN 0.050 8.297 8.290 0.099 0.103 0.541 131 V N -4.402 115.069 119.914 -0.739 0.000 2.439 131 V HA 0.985 nan 4.120 nan 0.000 0.282 131 V C -1.498 174.383 176.094 -0.355 0.000 1.039 131 V CA -2.806 59.322 62.300 -0.287 0.000 0.913 131 V CB 0.025 31.747 31.823 -0.169 0.000 0.983 131 V HN 0.439 7.949 8.190 -0.958 0.105 0.460 132 F N 4.543 124.465 119.950 -0.045 0.000 2.576 132 F HA 0.537 nan 4.527 nan 0.000 0.313 132 F C -0.864 174.935 175.800 -0.001 0.000 1.078 132 F CA -1.481 56.534 58.000 0.026 0.000 0.921 132 F CB 4.155 43.211 39.000 0.092 0.000 1.232 132 F HN 0.669 9.118 8.300 0.248 0.000 0.459 133 V N 1.252 121.261 119.914 0.159 0.000 2.775 133 V HA 0.292 nan 4.120 nan 0.000 0.299 133 V C -1.209 174.794 176.094 -0.151 0.000 1.062 133 V CA 0.311 62.552 62.300 -0.097 0.000 1.063 133 V CB 0.202 31.901 31.823 -0.207 0.000 0.994 133 V HN 0.897 9.238 8.190 0.252 0.000 0.483 134 Y N 1.926 122.100 120.300 -0.209 0.000 2.477 134 Y HA 1.005 nan 4.550 nan 0.000 0.347 134 Y C -2.712 173.054 175.900 -0.223 0.000 0.981 134 Y CA -2.994 54.877 58.100 -0.383 0.000 1.033 134 Y CB 2.249 40.322 38.460 -0.645 0.000 1.245 134 Y HN 0.340 8.250 8.280 -0.447 0.103 0.455 135 H N -2.640 116.420 119.070 -0.017 0.000 3.014 135 H HA 0.534 nan 4.556 nan 0.000 0.337 135 H C -2.152 173.338 175.328 0.271 0.000 1.320 135 H CA -1.666 54.485 56.048 0.171 0.000 1.128 135 H CB 2.613 32.402 29.762 0.045 0.000 1.862 135 H HN 0.684 8.728 8.280 -0.393 0.000 0.536 136 C N 1.194 120.777 119.300 0.471 0.000 2.605 136 C HA 0.270 nan 4.460 nan 0.000 0.404 136 C C -1.311 173.828 174.990 0.248 0.000 1.284 136 C CA -0.836 58.367 59.018 0.307 0.000 2.199 136 C CB 0.135 28.008 27.740 0.223 0.000 2.647 136 C HN 0.079 8.644 8.230 0.559 0.000 0.604 137 A N 6.809 129.688 122.820 0.098 0.000 3.422 137 A HA 0.459 nan 4.320 nan 0.000 0.271 137 A C -3.105 174.469 177.584 -0.017 0.000 1.104 137 A CA -1.480 50.608 52.037 0.085 0.000 0.899 137 A CB 0.551 19.617 19.000 0.111 0.000 1.309 137 A HN 0.709 9.278 8.150 0.061 -0.382 0.580 138 P HA 0.352 nan 4.420 nan 0.000 0.276 138 P C -2.497 174.765 177.300 -0.064 0.000 1.253 138 P CA -1.554 61.451 63.100 -0.159 0.000 0.766 138 P CB -0.356 31.122 31.700 -0.371 0.000 0.845 139 P HA -0.305 nan 4.420 nan 0.000 0.259 139 P C 0.257 177.564 177.300 0.013 0.000 1.163 139 P CA 1.479 64.583 63.100 0.006 0.000 0.760 139 P CB -0.214 31.488 31.700 0.003 0.000 0.762 140 G N 2.970 111.792 108.800 0.037 0.000 2.217 140 G HA2 -0.245 nan 3.960 nan 0.000 0.246 140 G HA3 -0.245 nan 3.960 nan 0.000 0.246 140 G C -0.462 174.498 174.900 0.101 0.000 0.990 140 G CA -0.045 45.083 45.100 0.047 0.000 0.627 140 G HN 0.410 8.727 8.290 0.045 0.000 0.522 141 M N -4.871 114.811 119.600 0.136 0.000 4.307 141 M HA 0.227 nan 4.480 nan 0.000 0.538 141 M C -0.591 175.891 176.300 0.304 0.000 1.979 141 M CA -0.104 55.376 55.300 0.301 0.000 0.596 141 M CB -0.009 32.858 32.600 0.445 0.000 1.471 141 M HN -0.217 8.051 8.290 0.082 0.072 0.585 142 V N 3.608 123.634 119.914 0.188 0.000 2.255 142 V HA -0.265 nan 4.120 nan 0.000 0.247 142 V C 0.160 176.388 176.094 0.224 0.000 1.051 142 V CA 5.720 68.128 62.300 0.180 0.000 1.018 142 V CB -2.799 29.116 31.823 0.153 0.000 0.641 142 V HN 0.639 8.919 8.190 0.150 0.000 0.445 143 P HA -0.200 nan 4.420 nan 0.000 0.215 143 P C 0.870 178.313 177.300 0.239 0.000 1.157 143 P CA 2.963 66.152 63.100 0.148 0.000 0.868 143 P CB -0.341 31.401 31.700 0.070 0.000 0.788 144 W N -2.258 119.109 121.300 0.111 0.000 2.318 144 W HA -0.373 nan 4.660 nan 0.000 0.313 144 W C 1.381 178.004 176.519 0.173 0.000 1.221 144 W CA 3.454 60.869 57.345 0.116 0.000 1.266 144 W CB -0.540 29.038 29.460 0.196 0.000 1.150 144 W HN -0.192 8.265 8.180 0.463 0.000 0.496 145 H N -3.108 115.998 119.070 0.060 0.000 2.326 145 H HA -0.387 nan 4.556 nan 0.000 0.301 145 H C 2.576 177.887 175.328 -0.028 0.000 1.081 145 H CA 4.009 59.997 56.048 -0.100 0.000 1.334 145 H CB 0.528 30.306 29.762 0.026 0.000 1.385 145 H HN -0.730 7.926 8.280 0.627 0.000 0.504 146 V N -0.465 119.561 119.914 0.186 0.000 2.287 146 V HA -0.325 nan 4.120 nan 0.000 0.248 146 V C 2.491 178.623 176.094 0.062 0.000 1.053 146 V CA 4.644 67.009 62.300 0.108 0.000 1.027 146 V CB -0.343 31.503 31.823 0.038 0.000 0.646 146 V HN -0.235 8.102 8.190 0.245 0.000 0.447 147 V N -7.468 112.506 119.914 0.100 0.000 3.592 147 V HA 0.023 nan 4.120 nan 0.000 0.272 147 V C 0.426 176.661 176.094 0.235 0.000 1.228 147 V CA 1.908 64.305 62.300 0.161 0.000 1.173 147 V CB -1.865 30.137 31.823 0.298 0.000 0.873 147 V HN 0.193 8.456 8.190 0.122 0.000 0.476 148 S N -0.315 115.444 115.700 0.098 0.000 2.572 148 S HA 0.213 nan 4.470 nan 0.000 0.228 148 S C 0.359 175.039 174.600 0.132 0.000 0.963 148 S CA 0.494 58.735 58.200 0.069 0.000 0.939 148 S CB 0.850 63.864 63.200 -0.311 0.000 0.804 148 S HN -0.497 7.628 8.310 0.012 0.192 0.480 149 G N -0.312 108.563 108.800 0.124 0.000 2.159 149 G HA2 -0.404 nan 3.960 nan 0.000 0.227 149 G HA3 -0.404 nan 3.960 nan 0.000 0.227 149 G C -0.754 174.163 174.900 0.028 0.000 0.986 149 G CA 0.367 45.512 45.100 0.075 0.000 0.651 149 G HN -0.239 8.014 8.290 0.084 0.087 0.523 150 M N 3.643 123.243 119.600 0.001 0.000 3.586 150 M HA -0.059 nan 4.480 nan 0.000 0.225 150 M C -2.610 173.850 176.300 0.266 0.000 1.428 150 M CA -0.315 54.978 55.300 -0.011 0.000 1.613 150 M CB -1.421 31.077 32.600 -0.171 0.000 1.063 150 M HN -0.519 7.768 8.290 -0.005 0.000 0.593 151 N N -2.133 116.734 118.700 0.279 0.000 2.859 151 N HA 0.688 nan 4.740 nan 0.000 0.250 151 N C -1.835 173.586 175.510 -0.148 0.000 1.341 151 N CA -0.561 52.571 53.050 0.136 0.000 0.881 151 N CB 3.285 41.794 38.487 0.037 0.000 1.516 151 N HN -0.242 8.205 8.380 0.205 0.055 0.503 152 G N -2.666 105.670 108.800 -0.773 0.000 2.772 152 G HA2 0.605 nan 3.960 nan 0.000 0.284 152 G HA3 0.605 nan 3.960 nan 0.000 0.284 152 G C -3.136 171.191 174.900 -0.956 0.000 1.217 152 G CA -0.566 44.005 45.100 -0.881 0.000 0.831 152 G HN 0.697 8.427 8.290 -0.933 0.000 0.523 153 A N -2.185 120.136 122.820 -0.832 0.000 2.610 153 A HA 1.027 nan 4.320 nan 0.000 0.291 153 A C -2.449 175.058 177.584 -0.128 0.000 1.086 153 A CA -0.685 51.114 52.037 -0.396 0.000 0.677 153 A CB 3.245 22.006 19.000 -0.398 0.000 1.278 153 A HN -0.112 7.600 8.150 -0.731 0.000 0.414 154 I N -5.834 114.771 120.570 0.058 0.000 2.934 154 I HA 1.000 nan 4.170 nan 0.000 0.306 154 I C -2.455 173.688 176.117 0.044 0.000 1.110 154 I CA -2.385 58.957 61.300 0.069 0.000 1.019 154 I CB 4.427 42.545 38.000 0.196 0.000 1.227 154 I HN 0.772 8.947 8.210 0.114 0.103 0.434 155 M N 2.815 122.410 119.600 -0.008 0.000 2.190 155 M HA 0.570 nan 4.480 nan 0.000 0.312 155 M C -2.288 174.039 176.300 0.046 0.000 0.990 155 M CA -1.345 53.966 55.300 0.019 0.000 0.927 155 M CB 3.359 35.921 32.600 -0.063 0.000 1.571 155 M HN 0.713 8.867 8.290 -0.050 0.107 0.427 156 V N 7.452 127.456 119.914 0.149 0.000 2.277 156 V HA 0.498 nan 4.120 nan 0.000 0.269 156 V C -0.854 175.350 176.094 0.183 0.000 1.036 156 V CA -1.114 61.261 62.300 0.125 0.000 0.821 156 V CB -0.755 31.183 31.823 0.192 0.000 1.052 156 V HN 1.079 9.289 8.190 0.207 0.105 0.462 157 L N 8.151 129.376 121.223 0.003 0.000 2.417 157 L HA 0.274 nan 4.340 nan 0.000 0.268 157 L C -1.961 174.984 176.870 0.124 0.000 1.158 157 L CA -2.017 52.822 54.840 -0.001 0.000 0.819 157 L CB 0.417 42.320 42.059 -0.260 0.000 1.112 157 L HN 0.832 8.957 8.230 -0.175 0.000 0.458 158 P HA 0.049 nan 4.420 nan 0.000 0.269 158 P C -0.076 177.354 177.300 0.217 0.000 1.209 158 P CA -0.037 63.156 63.100 0.155 0.000 0.776 158 P CB 0.583 32.343 31.700 0.101 0.000 0.876 159 R N 2.426 123.026 120.500 0.167 0.000 2.127 159 R HA -0.284 nan 4.340 nan 0.000 0.238 159 R C 1.176 177.502 176.300 0.043 0.000 1.134 159 R CA 3.205 59.360 56.100 0.091 0.000 0.975 159 R CB -0.924 29.389 30.300 0.021 0.000 0.865 159 R HN 0.584 8.932 8.270 0.130 0.000 0.447 160 E N -2.802 117.448 120.200 0.084 0.000 2.368 160 E HA 0.009 nan 4.350 nan 0.000 0.188 160 E C 0.217 176.867 176.600 0.083 0.000 1.061 160 E CA -0.979 55.480 56.400 0.098 0.000 0.933 160 E CB -1.228 28.563 29.700 0.151 0.000 1.091 160 E HN -0.119 8.269 8.360 0.104 0.034 0.458 161 G N -0.589 108.229 108.800 0.029 0.000 2.782 161 G HA2 -0.382 nan 3.960 nan 0.000 0.228 161 G HA3 -0.382 nan 3.960 nan 0.000 0.228 161 G C -1.397 173.356 174.900 -0.245 0.000 1.372 161 G CA -0.338 44.696 45.100 -0.110 0.000 0.862 161 G HN -0.277 7.901 8.290 0.098 0.171 0.547 162 L N -0.558 120.436 121.223 -0.381 0.000 2.418 162 L HA 0.142 nan 4.340 nan 0.000 0.265 162 L C -0.454 176.104 176.870 -0.519 0.000 1.143 162 L CA -0.133 54.447 54.840 -0.433 0.000 0.809 162 L CB 0.395 42.203 42.059 -0.418 0.000 1.124 162 L HN 0.284 8.319 8.230 -0.324 0.000 0.456 163 H N -0.663 118.361 119.070 -0.077 0.000 2.985 163 H HA 0.607 nan 4.556 nan 0.000 0.360 163 H C -1.721 173.573 175.328 -0.056 0.000 1.221 163 H CA -1.061 54.937 56.048 -0.084 0.000 1.121 163 H CB 4.443 34.175 29.762 -0.050 0.000 1.854 163 H HN -0.027 8.297 8.280 0.074 0.000 0.551 164 D N -0.585 119.770 120.400 -0.074 0.000 2.511 164 D HA 0.088 nan 4.640 nan 0.000 0.276 164 D C 1.918 178.203 176.300 -0.025 0.000 1.220 164 D CA -1.785 52.091 54.000 -0.206 0.000 1.077 164 D CB 1.280 41.818 40.800 -0.436 0.000 1.126 164 D HN 0.315 8.536 8.370 -0.070 0.107 0.583 165 G N -2.919 105.866 108.800 -0.026 0.000 2.475 165 G HA2 -0.297 nan 3.960 nan 0.000 0.220 165 G HA3 -0.297 nan 3.960 nan 0.000 0.220 165 G C 0.229 175.136 174.900 0.012 0.000 1.125 165 G CA 2.438 47.546 45.100 0.012 0.000 0.755 165 G HN 0.603 8.866 8.290 -0.045 0.000 0.565 166 K N 0.069 120.470 120.400 0.000 0.000 2.681 166 K HA 0.263 nan 4.320 nan 0.000 0.211 166 K C -0.199 176.393 176.600 -0.013 0.000 1.075 166 K CA -2.170 54.114 56.287 -0.005 0.000 1.141 166 K CB -1.154 31.344 32.500 -0.004 0.000 0.896 166 K HN -0.737 7.668 8.250 -0.008 -0.160 0.470 167 G N 0.008 108.801 108.800 -0.013 0.000 2.189 167 G HA2 -0.520 nan 3.960 nan 0.000 0.267 167 G HA3 -0.520 nan 3.960 nan 0.000 0.267 167 G C -0.376 174.556 174.900 0.054 0.000 0.975 167 G CA 0.798 45.867 45.100 -0.051 0.000 0.644 167 G HN -0.212 8.014 8.290 0.005 0.067 0.537 168 K N 1.754 122.187 120.400 0.055 0.000 2.339 168 K HA 0.077 nan 4.320 nan 0.000 0.286 168 K C -0.464 176.163 176.600 0.045 0.000 1.050 168 K CA -1.386 54.930 56.287 0.049 0.000 0.956 168 K CB 0.178 32.661 32.500 -0.029 0.000 0.990 168 K HN -0.295 8.125 8.250 0.010 -0.165 0.475 169 A N 3.769 126.613 122.820 0.039 0.000 2.520 169 A HA 0.071 nan 4.320 nan 0.000 0.235 169 A C -0.630 176.771 177.584 -0.306 0.000 1.065 169 A CA 0.630 52.502 52.037 -0.276 0.000 0.764 169 A CB 0.404 19.267 19.000 -0.228 0.000 1.002 169 A HN 0.349 8.548 8.150 0.083 0.000 0.502 170 L N 3.797 124.780 121.223 -0.400 0.000 2.406 170 L HA 0.172 nan 4.340 nan 0.000 0.270 170 L C -1.501 175.281 176.870 -0.146 0.000 0.982 170 L CA -0.618 53.961 54.840 -0.434 0.000 0.843 170 L CB 2.104 43.694 42.059 -0.780 0.000 1.225 170 L HN 0.049 7.887 8.230 -0.493 0.096 0.412 171 T N 4.967 119.553 114.554 0.053 0.000 2.791 171 T HA 0.455 nan 4.350 nan 0.000 0.288 171 T C -0.604 174.242 174.700 0.243 0.000 0.999 171 T CA -1.200 60.920 62.100 0.034 0.000 0.952 171 T CB 0.668 69.492 68.868 -0.074 0.000 0.938 171 T HN 0.083 8.364 8.240 0.068 0.000 0.444 172 Y N 3.393 123.831 120.300 0.231 0.000 2.316 172 Y HA 0.208 nan 4.550 nan 0.000 0.324 172 Y C -1.087 174.798 175.900 -0.024 0.000 1.267 172 Y CA -1.846 56.248 58.100 -0.010 0.000 1.311 172 Y CB 0.726 39.117 38.460 -0.115 0.000 1.267 172 Y HN -0.059 8.254 8.280 -0.340 -0.237 0.516 173 D N 1.360 121.838 120.400 0.130 0.000 2.262 173 D HA 0.009 nan 4.640 nan 0.000 0.212 173 D C 0.151 176.530 176.300 0.132 0.000 0.964 173 D CA 2.056 56.104 54.000 0.079 0.000 0.875 173 D CB 1.638 42.468 40.800 0.049 0.000 0.996 173 D HN 0.768 9.062 8.370 0.082 0.125 0.497 174 K N -2.144 118.348 120.400 0.153 0.000 2.443 174 K HA 0.414 nan 4.320 nan 0.000 0.251 174 K C -2.097 174.446 176.600 -0.095 0.000 0.972 174 K CA -1.466 54.838 56.287 0.029 0.000 0.833 174 K CB 4.691 37.162 32.500 -0.048 0.000 1.317 174 K HN -0.330 8.002 8.250 0.137 0.000 0.441 175 I N 0.023 120.416 120.570 -0.295 0.000 2.607 175 I HA 0.565 nan 4.170 nan 0.000 0.290 175 I C -2.718 173.145 176.117 -0.422 0.000 1.129 175 I CA -0.968 60.094 61.300 -0.396 0.000 1.042 175 I CB 2.303 40.009 38.000 -0.490 0.000 1.242 175 I HN -0.013 7.988 8.210 -0.349 0.000 0.421 176 Y N 4.465 124.716 120.300 -0.081 0.000 2.524 176 Y HA 0.442 nan 4.550 nan 0.000 0.344 176 Y C -2.202 173.667 175.900 -0.051 0.000 1.012 176 Y CA -2.282 55.752 58.100 -0.109 0.000 1.068 176 Y CB 3.965 42.321 38.460 -0.174 0.000 1.249 176 Y HN 0.438 8.722 8.280 0.007 0.000 0.468 177 Y N 2.277 122.558 120.300 -0.031 0.000 2.338 177 Y HA 0.498 nan 4.550 nan 0.000 0.328 177 Y C -1.735 174.057 175.900 -0.179 0.000 0.965 177 Y CA -2.191 55.852 58.100 -0.096 0.000 1.208 177 Y CB 1.180 39.593 38.460 -0.077 0.000 1.132 177 Y HN 0.359 8.592 8.280 0.121 0.119 0.469 178 V N 10.072 129.627 119.914 -0.598 0.000 2.311 178 V HA 0.238 nan 4.120 nan 0.000 0.275 178 V C -1.413 174.098 176.094 -0.971 0.000 1.022 178 V CA -1.343 60.449 62.300 -0.847 0.000 0.830 178 V CB 0.580 31.863 31.823 -0.900 0.000 1.012 178 V HN 0.861 8.899 8.190 -0.253 0.000 0.452 179 G N 6.647 114.887 108.800 -0.933 0.000 2.319 179 G HA2 0.374 nan 3.960 nan 0.000 0.308 179 G HA3 0.374 nan 3.960 nan 0.000 0.308 179 G C -2.532 172.226 174.900 -0.237 0.000 1.117 179 G CA -1.341 43.438 45.100 -0.536 0.000 0.903 179 G HN 0.255 8.006 8.290 -0.899 0.000 0.436 180 E N 5.112 125.269 120.200 -0.071 0.000 2.216 180 E HA 0.401 nan 4.350 nan 0.000 0.279 180 E C -2.501 174.061 176.600 -0.062 0.000 0.997 180 E CA -1.386 55.085 56.400 0.119 0.000 0.817 180 E CB 2.577 32.504 29.700 0.379 0.000 1.096 180 E HN 0.261 8.589 8.360 -0.052 0.000 0.393 181 Q N 5.719 125.401 119.800 -0.195 0.000 2.321 181 Q HA 0.283 nan 4.340 nan 0.000 0.270 181 Q C -2.093 173.591 176.000 -0.527 0.000 1.032 181 Q CA -2.106 53.439 55.803 -0.429 0.000 0.784 181 Q CB 3.451 31.759 28.738 -0.717 0.000 1.264 181 Q HN 0.875 8.934 8.270 -0.168 0.110 0.448 182 D N 4.940 125.098 120.400 -0.404 0.000 2.280 182 D HA 0.326 nan 4.640 nan 0.000 0.243 182 D C -1.050 174.999 176.300 -0.419 0.000 1.129 182 D CA -0.976 52.816 54.000 -0.348 0.000 0.848 182 D CB 0.117 40.826 40.800 -0.152 0.000 1.107 182 D HN 0.110 8.300 8.370 -0.301 0.000 0.471 183 F N 2.066 121.832 119.950 -0.307 0.000 2.492 183 F HA 0.285 nan 4.527 nan 0.000 0.327 183 F C -1.368 174.147 175.800 -0.475 0.000 1.079 183 F CA -1.329 56.532 58.000 -0.232 0.000 0.967 183 F CB 3.982 42.879 39.000 -0.171 0.000 1.169 183 F HN 0.638 8.697 8.300 -0.226 0.106 0.472 184 Y N 0.609 121.086 120.300 0.295 0.000 2.787 184 Y HA 0.166 nan 4.550 nan 0.000 0.352 184 Y C -1.723 174.290 175.900 0.189 0.000 1.027 184 Y CA -1.188 57.036 58.100 0.206 0.000 1.219 184 Y CB -0.677 37.871 38.460 0.147 0.000 1.110 184 Y HN 0.438 9.017 8.280 0.500 0.000 0.614 185 V N 3.471 123.550 119.914 0.275 0.000 2.406 185 V HA 0.145 nan 4.120 nan 0.000 0.272 185 V C -1.381 174.948 176.094 0.391 0.000 1.043 185 V CA -3.275 59.184 62.300 0.266 0.000 0.915 185 V CB -0.482 31.378 31.823 0.062 0.000 0.988 185 V HN -0.001 8.347 8.190 0.265 0.000 0.466 186 P HA 0.082 nan 4.420 nan 0.000 0.269 186 P C -1.908 175.551 177.300 0.265 0.000 1.215 186 P CA -0.060 63.212 63.100 0.286 0.000 0.780 186 P CB 0.690 32.583 31.700 0.322 0.000 0.898 187 R N -0.444 120.129 120.500 0.123 0.000 2.807 187 R HA 0.751 nan 4.340 nan 0.000 0.276 187 R C -0.975 175.322 176.300 -0.005 0.000 0.979 187 R CA -1.393 54.702 56.100 -0.008 0.000 0.928 187 R CB 4.123 34.327 30.300 -0.160 0.000 1.191 187 R HN 0.059 8.393 8.270 0.106 0.000 0.471 188 D N 1.636 122.014 120.400 -0.037 0.000 2.478 188 D HA 0.117 nan 4.640 nan 0.000 0.269 188 D C 1.430 177.709 176.300 -0.036 0.000 1.232 188 D CA -1.417 52.567 54.000 -0.027 0.000 1.059 188 D CB 0.590 41.369 40.800 -0.035 0.000 1.104 188 D HN 0.341 8.674 8.370 -0.063 0.000 0.566 189 E N -2.558 117.627 120.200 -0.026 0.000 2.219 189 E HA -0.371 nan 4.350 nan 0.000 0.198 189 E C 0.555 177.133 176.600 -0.036 0.000 0.998 189 E CA 2.848 59.233 56.400 -0.025 0.000 0.818 189 E CB -0.500 29.189 29.700 -0.018 0.000 0.741 189 E HN 0.432 8.780 8.360 -0.020 0.000 0.477 190 N N -2.058 116.616 118.700 -0.043 0.000 2.467 190 N HA 0.002 nan 4.740 nan 0.000 0.184 190 N C 0.068 175.536 175.510 -0.071 0.000 1.106 190 N CA 0.351 53.372 53.050 -0.048 0.000 0.892 190 N CB 0.697 39.159 38.487 -0.042 0.000 0.969 190 N HN -0.522 7.948 8.380 -0.041 -0.114 0.454 191 G N -1.151 107.592 108.800 -0.095 0.000 2.157 191 G HA2 -0.448 nan 3.960 nan 0.000 0.248 191 G HA3 -0.448 nan 3.960 nan 0.000 0.248 191 G C -0.784 173.975 174.900 -0.235 0.000 0.979 191 G CA 0.299 45.307 45.100 -0.153 0.000 0.650 191 G HN 0.237 8.335 8.290 -0.082 0.144 0.529 192 K N 0.804 121.103 120.400 -0.167 0.000 2.205 192 K HA 0.227 nan 4.320 nan 0.000 0.279 192 K C -0.169 176.342 176.600 -0.148 0.000 1.027 192 K CA -1.377 54.818 56.287 -0.155 0.000 0.932 192 K CB 0.942 33.407 32.500 -0.058 0.000 1.032 192 K HN -0.577 7.820 8.250 -0.114 -0.216 0.466 193 Y N 1.526 121.837 120.300 0.018 0.000 2.610 193 Y HA -0.172 nan 4.550 nan 0.000 0.332 193 Y C 0.392 176.288 175.900 -0.006 0.000 1.201 193 Y CA 1.504 59.624 58.100 0.033 0.000 1.465 193 Y CB 0.267 38.760 38.460 0.056 0.000 1.283 193 Y HN 0.168 8.423 8.280 -0.040 0.000 0.563 194 K N 4.912 125.400 120.400 0.147 0.000 2.118 194 K HA 0.059 nan 4.320 nan 0.000 0.264 194 K C -0.790 175.741 176.600 -0.115 0.000 1.000 194 K CA -0.529 55.718 56.287 -0.066 0.000 0.929 194 K CB 0.979 33.365 32.500 -0.191 0.000 1.021 194 K HN 0.226 8.617 8.250 0.236 0.000 0.463 195 K N 0.443 120.675 120.400 -0.280 0.000 2.259 195 K HA 0.287 nan 4.320 nan 0.000 0.249 195 K C -0.640 175.754 176.600 -0.345 0.000 0.942 195 K CA -0.754 55.443 56.287 -0.149 0.000 0.816 195 K CB 2.340 34.806 32.500 -0.057 0.000 1.155 195 K HN 0.069 8.135 8.250 -0.307 0.000 0.428 196 Y N 0.082 120.491 120.300 0.182 0.000 2.545 196 Y HA 0.222 nan 4.550 nan 0.000 0.348 196 Y C 1.009 177.042 175.900 0.221 0.000 1.002 196 Y CA -1.068 57.135 58.100 0.171 0.000 1.039 196 Y CB 2.725 41.253 38.460 0.113 0.000 1.271 196 Y HN 0.426 8.959 8.280 0.421 0.000 0.467 197 E N 2.870 123.228 120.200 0.263 0.000 2.015 197 E HA -0.264 nan 4.350 nan 0.000 0.191 197 E C -0.316 176.398 176.600 0.191 0.000 0.991 197 E CA 2.259 58.769 56.400 0.183 0.000 0.802 197 E CB 0.476 30.243 29.700 0.113 0.000 0.759 197 E HN 0.558 9.068 8.360 0.250 0.000 0.447 198 A N -3.263 119.589 122.820 0.054 0.000 2.430 198 A HA 0.552 nan 4.320 nan 0.000 0.300 198 A C -2.457 174.861 177.584 -0.443 0.000 1.124 198 A CA -2.580 49.402 52.037 -0.092 0.000 0.766 198 A CB 0.762 19.760 19.000 -0.003 0.000 1.328 198 A HN -0.700 7.732 8.150 0.066 -0.243 0.424 199 P HA -0.244 nan 4.420 nan 0.000 0.214 199 P C 1.530 178.891 177.300 0.100 0.000 1.163 199 P CA 2.619 65.551 63.100 -0.280 0.000 0.889 199 P CB 0.420 32.096 31.700 -0.040 0.000 0.790 200 G N -4.553 104.339 108.800 0.154 0.000 2.462 200 G HA2 -0.332 nan 3.960 nan 0.000 0.220 200 G HA3 -0.332 nan 3.960 nan 0.000 0.220 200 G C 1.386 176.251 174.900 -0.058 0.000 1.121 200 G CA 1.656 46.810 45.100 0.090 0.000 0.758 200 G HN 0.622 8.973 8.290 0.101 0.000 0.559 201 D N 2.290 122.648 120.400 -0.070 0.000 2.221 201 D HA -0.223 nan 4.640 nan 0.000 0.204 201 D C 0.719 176.869 176.300 -0.249 0.000 0.982 201 D CA 2.481 56.452 54.000 -0.049 0.000 0.857 201 D CB -0.548 40.315 40.800 0.105 0.000 0.934 201 D HN -0.561 7.744 8.370 -0.064 0.026 0.475 202 A N -3.057 119.422 122.820 -0.568 0.000 2.218 202 A HA 0.057 nan 4.320 nan 0.000 0.209 202 A C 0.784 178.089 177.584 -0.465 0.000 1.168 202 A CA 0.604 52.034 52.037 -1.011 0.000 0.804 202 A CB -0.072 18.186 19.000 -1.236 0.000 0.834 202 A HN -0.470 7.423 8.150 -0.384 0.026 0.482 203 Y N 0.824 120.820 120.300 -0.507 0.000 2.040 203 Y HA -0.643 nan 4.550 nan 0.000 0.275 203 Y C 0.940 176.558 175.900 -0.469 0.000 1.171 203 Y CA 4.825 62.474 58.100 -0.751 0.000 1.123 203 Y CB 0.016 37.913 38.460 -0.939 0.000 0.963 203 Y HN -0.291 7.670 8.280 -0.232 0.180 0.493 204 E N -1.954 118.153 120.200 -0.154 0.000 2.038 204 E HA -0.448 nan 4.350 nan 0.000 0.195 204 E C 2.185 178.701 176.600 -0.140 0.000 1.000 204 E CA 3.431 59.767 56.400 -0.108 0.000 0.803 204 E CB -0.539 29.153 29.700 -0.013 0.000 0.750 204 E HN 0.312 8.638 8.360 -0.056 0.000 0.448 205 D N -1.914 118.430 120.400 -0.093 0.000 2.144 205 D HA -0.241 nan 4.640 nan 0.000 0.199 205 D C 2.465 178.742 176.300 -0.039 0.000 0.984 205 D CA 2.788 56.781 54.000 -0.012 0.000 0.834 205 D CB -0.397 40.474 40.800 0.117 0.000 0.955 205 D HN 0.244 8.557 8.370 -0.095 0.000 0.465 206 T N 3.369 117.842 114.554 -0.136 0.000 2.777 206 T HA -0.166 nan 4.350 nan 0.000 0.266 206 T C 2.086 176.689 174.700 -0.161 0.000 1.040 206 T CA 4.518 66.563 62.100 -0.091 0.000 1.141 206 T CB -0.126 68.696 68.868 -0.076 0.000 0.868 206 T HN -0.056 8.034 8.240 -0.229 0.012 0.444 207 V N 2.592 122.298 119.914 -0.348 0.000 2.490 207 V HA -0.448 nan 4.120 nan 0.000 0.250 207 V C 1.294 177.290 176.094 -0.163 0.000 1.061 207 V CA 4.645 66.753 62.300 -0.319 0.000 1.064 207 V CB -1.116 30.454 31.823 -0.421 0.000 0.670 207 V HN 0.053 7.950 8.190 -0.487 0.000 0.461 208 K N -0.738 119.597 120.400 -0.107 0.000 2.057 208 K HA -0.343 nan 4.320 nan 0.000 0.207 208 K C 2.149 178.745 176.600 -0.005 0.000 1.049 208 K CA 3.600 59.861 56.287 -0.043 0.000 0.931 208 K CB -0.045 32.445 32.500 -0.016 0.000 0.714 208 K HN -0.604 7.563 8.250 -0.126 0.007 0.440 209 V N -0.719 119.214 119.914 0.032 0.000 2.358 209 V HA -0.378 nan 4.120 nan 0.000 0.246 209 V C 2.826 178.984 176.094 0.107 0.000 1.047 209 V CA 3.796 66.169 62.300 0.122 0.000 1.035 209 V CB -0.533 31.422 31.823 0.220 0.000 0.658 209 V HN -0.676 7.446 8.190 0.019 0.079 0.452 210 M N -0.847 118.702 119.600 -0.085 0.000 2.108 210 M HA -0.465 nan 4.480 nan 0.000 0.261 210 M C 2.527 178.696 176.300 -0.218 0.000 1.066 210 M CA 4.294 59.335 55.300 -0.432 0.000 1.107 210 M CB -0.440 31.869 32.600 -0.484 0.000 1.356 210 M HN 0.145 8.320 8.290 -0.080 0.067 0.406 211 R N -2.469 117.966 120.500 -0.108 0.000 2.193 211 R HA -0.221 nan 4.340 nan 0.000 0.229 211 R C 1.484 177.781 176.300 -0.006 0.000 1.110 211 R CA 2.569 58.636 56.100 -0.054 0.000 0.988 211 R CB -0.388 29.888 30.300 -0.040 0.000 0.871 211 R HN -0.120 8.089 8.270 -0.102 0.000 0.458 212 T N -5.622 108.949 114.554 0.029 0.000 3.072 212 T HA -0.075 nan 4.350 nan 0.000 0.266 212 T C 0.576 175.326 174.700 0.083 0.000 1.127 212 T CA 0.343 62.479 62.100 0.060 0.000 1.107 212 T CB -0.059 68.861 68.868 0.087 0.000 0.910 212 T HN -0.424 7.682 8.240 0.034 0.154 0.513 213 L N -2.367 118.910 121.223 0.091 0.000 4.179 213 L HA -0.469 nan 4.340 nan 0.000 0.418 213 L C -1.340 175.654 176.870 0.207 0.000 1.168 213 L CA 0.734 55.650 54.840 0.128 0.000 0.972 213 L CB -2.306 39.796 42.059 0.072 0.000 2.005 213 L HN -0.182 7.885 8.230 0.046 0.190 0.935 214 T N 0.740 115.448 114.554 0.256 0.000 2.912 214 T HA 0.416 nan 4.350 nan 0.000 0.326 214 T C -2.235 172.551 174.700 0.144 0.000 1.080 214 T CA -2.055 60.148 62.100 0.172 0.000 1.000 214 T CB 0.924 69.853 68.868 0.101 0.000 1.008 214 T HN -0.631 7.730 8.240 0.274 0.044 0.473 215 P HA 0.138 nan 4.420 nan 0.000 0.271 215 P C -0.246 176.941 177.300 -0.189 0.000 1.218 215 P CA -0.441 62.355 63.100 -0.507 0.000 0.780 215 P CB 0.862 32.192 31.700 -0.617 0.000 0.901 216 T N -3.681 110.812 114.554 -0.103 0.000 3.043 216 T HA -0.064 nan 4.350 nan 0.000 0.263 216 T C 0.425 175.012 174.700 -0.188 0.000 1.094 216 T CA 0.913 63.022 62.100 0.015 0.000 1.127 216 T CB 0.593 69.629 68.868 0.279 0.000 0.905 216 T HN 0.347 8.488 8.240 -0.166 0.000 0.490 217 H N -1.377 117.628 119.070 -0.107 0.000 2.894 217 H HA 0.350 nan 4.556 nan 0.000 0.367 217 H C -2.192 173.042 175.328 -0.156 0.000 1.144 217 H CA -0.694 55.300 56.048 -0.090 0.000 1.180 217 H CB 3.742 33.503 29.762 -0.001 0.000 1.758 217 H HN -0.623 7.644 8.280 0.033 0.032 0.541 218 V N 3.350 123.210 119.914 -0.089 0.000 2.419 218 V HA 0.549 nan 4.120 nan 0.000 0.287 218 V C -1.426 174.498 176.094 -0.283 0.000 1.017 218 V CA -0.606 61.568 62.300 -0.209 0.000 0.844 218 V CB 0.511 32.198 31.823 -0.228 0.000 1.011 218 V HN -0.042 7.979 8.190 -0.097 0.111 0.429 219 V N 1.119 120.868 119.914 -0.274 0.000 3.046 219 V HA 0.766 nan 4.120 nan 0.000 0.316 219 V C -1.740 174.214 176.094 -0.233 0.000 1.104 219 V CA -3.286 58.841 62.300 -0.289 0.000 1.006 219 V CB 3.647 35.426 31.823 -0.073 0.000 1.058 219 V HN 0.729 8.752 8.190 -0.279 0.000 0.440 220 F N 0.382 120.255 119.950 -0.129 0.000 2.469 220 F HA 0.530 nan 4.527 nan 0.000 0.332 220 F C 0.546 176.246 175.800 -0.167 0.000 1.103 220 F CA -3.352 54.544 58.000 -0.174 0.000 0.979 220 F CB 1.651 40.554 39.000 -0.161 0.000 1.137 220 F HN 0.143 8.338 8.300 -0.176 0.000 0.463 221 N N 4.151 122.847 118.700 -0.007 0.000 2.735 221 N HA -0.421 nan 4.740 nan 0.000 0.248 221 N C 0.158 175.665 175.510 -0.005 0.000 1.083 221 N CA 0.872 53.887 53.050 -0.058 0.000 0.703 221 N CB -0.423 38.017 38.487 -0.079 0.000 1.005 221 N HN 0.506 8.854 8.380 -0.054 0.000 0.550 222 G N -6.473 102.339 108.800 0.019 0.000 2.189 222 G HA2 -0.378 nan 3.960 nan 0.000 0.267 222 G HA3 -0.378 nan 3.960 nan 0.000 0.267 222 G C -1.256 173.720 174.900 0.128 0.000 0.975 222 G CA 0.625 45.791 45.100 0.109 0.000 0.644 222 G HN 0.414 8.674 8.290 -0.014 0.022 0.537 223 A N -2.461 120.391 122.820 0.054 0.000 2.605 223 A HA 0.249 nan 4.320 nan 0.000 0.294 223 A C -1.701 175.875 177.584 -0.013 0.000 1.062 223 A CA -0.711 51.336 52.037 0.016 0.000 0.682 223 A CB 2.174 21.164 19.000 -0.016 0.000 1.278 223 A HN -0.779 7.333 8.150 0.028 0.055 0.410 224 V N 0.071 119.976 119.914 -0.015 0.000 2.540 224 V HA -0.285 nan 4.120 nan 0.000 0.297 224 V C 1.101 177.167 176.094 -0.047 0.000 1.024 224 V CA 2.054 64.332 62.300 -0.038 0.000 1.105 224 V CB -1.274 30.547 31.823 -0.005 0.000 0.938 224 V HN 0.549 8.628 8.190 -0.004 0.108 0.482 225 G N 6.464 115.220 108.800 -0.074 0.000 2.162 225 G HA2 -0.412 nan 3.960 nan 0.000 0.260 225 G HA3 -0.412 nan 3.960 nan 0.000 0.260 225 G C 0.543 175.401 174.900 -0.070 0.000 0.976 225 G CA 0.305 45.356 45.100 -0.081 0.000 0.655 225 G HN 0.750 8.980 8.290 -0.100 0.000 0.533 226 A N 0.800 123.591 122.820 -0.048 0.000 2.076 226 A HA -0.177 nan 4.320 nan 0.000 0.220 226 A C -0.088 177.456 177.584 -0.066 0.000 1.160 226 A CA 2.669 54.682 52.037 -0.041 0.000 0.653 226 A CB -0.172 18.814 19.000 -0.023 0.000 0.801 226 A HN -0.258 7.816 8.150 -0.042 0.051 0.455 227 L N -4.925 116.247 121.223 -0.085 0.000 3.110 227 L HA 0.330 nan 4.340 nan 0.000 0.266 227 L C -0.945 175.811 176.870 -0.191 0.000 1.257 227 L CA -1.547 53.203 54.840 -0.151 0.000 1.038 227 L CB -0.444 41.507 42.059 -0.180 0.000 1.395 227 L HN -0.071 8.069 8.230 -0.064 0.052 0.566 228 T N -5.950 108.484 114.554 -0.199 0.000 2.807 228 T HA 0.544 nan 4.350 nan 0.000 0.277 228 T C 1.145 175.808 174.700 -0.063 0.000 1.006 228 T CA -2.362 59.547 62.100 -0.319 0.000 1.006 228 T CB 3.099 71.600 68.868 -0.611 0.000 1.274 228 T HN -0.229 7.778 8.240 -0.143 0.147 0.569 229 G N 1.049 109.907 108.800 0.096 0.000 2.651 229 G HA2 -0.495 nan 3.960 nan 0.000 0.315 229 G HA3 -0.495 nan 3.960 nan 0.000 0.315 229 G C 0.468 175.417 174.900 0.081 0.000 1.258 229 G CA 1.893 47.061 45.100 0.113 0.000 1.002 229 G HN -0.270 8.145 8.290 0.208 0.000 0.551 230 D N 3.608 124.036 120.400 0.047 0.000 2.371 230 D HA 0.024 nan 4.640 nan 0.000 0.221 230 D C 0.642 176.961 176.300 0.032 0.000 0.986 230 D CA 1.403 55.428 54.000 0.040 0.000 0.899 230 D CB -0.457 40.364 40.800 0.035 0.000 0.902 230 D HN 0.363 8.756 8.370 0.038 0.000 0.530 231 K N -1.845 118.560 120.400 0.009 0.000 2.498 231 K HA 0.135 nan 4.320 nan 0.000 0.207 231 K C -0.641 175.909 176.600 -0.084 0.000 1.033 231 K CA -0.975 55.305 56.287 -0.012 0.000 1.138 231 K CB 0.191 32.681 32.500 -0.018 0.000 0.860 231 K HN -0.388 7.711 8.250 0.004 0.154 0.490 232 A N -0.145 122.636 122.820 -0.066 0.000 2.407 232 A HA 0.076 nan 4.320 nan 0.000 0.248 232 A C -0.146 177.270 177.584 -0.279 0.000 1.082 232 A CA 0.229 52.180 52.037 -0.143 0.000 0.785 232 A CB 0.944 19.951 19.000 0.012 0.000 1.020 232 A HN -0.697 7.376 8.150 -0.006 0.073 0.489 233 M N 1.209 120.429 119.600 -0.632 0.000 2.241 233 M HA 0.098 nan 4.480 nan 0.000 0.335 233 M C 0.041 176.089 176.300 -0.420 0.000 1.122 233 M CA 0.577 55.341 55.300 -0.894 0.000 1.164 233 M CB 1.383 32.815 32.600 -1.947 0.000 1.459 233 M HN -0.020 7.807 8.290 -0.772 0.000 0.461 234 T N -4.502 110.005 114.554 -0.079 0.000 2.930 234 T HA 0.952 nan 4.350 nan 0.000 0.290 234 T C -1.463 173.329 174.700 0.154 0.000 1.052 234 T CA -2.720 59.426 62.100 0.076 0.000 1.017 234 T CB 2.944 71.874 68.868 0.103 0.000 1.137 234 T HN 0.059 8.344 8.240 0.075 0.000 0.511 235 A N 0.495 123.300 122.820 -0.024 0.000 2.540 235 A HA 0.674 nan 4.320 nan 0.000 0.291 235 A C -3.072 174.425 177.584 -0.144 0.000 1.083 235 A CA -0.090 51.880 52.037 -0.113 0.000 0.650 235 A CB 3.024 21.764 19.000 -0.433 0.000 1.292 235 A HN 0.232 8.347 8.150 -0.059 0.000 0.435 236 A N -2.467 120.305 122.820 -0.080 0.000 2.413 236 A HA 0.815 nan 4.320 nan 0.000 0.307 236 A C -1.067 176.530 177.584 0.022 0.000 1.087 236 A CA -2.317 49.708 52.037 -0.020 0.000 0.750 236 A CB 2.550 21.563 19.000 0.021 0.000 1.296 236 A HN -0.149 8.128 8.150 -0.035 -0.147 0.423 237 V N 0.470 120.417 119.914 0.055 0.000 2.617 237 V HA -0.353 nan 4.120 nan 0.000 0.304 237 V C 0.933 177.063 176.094 0.060 0.000 1.040 237 V CA 2.685 65.037 62.300 0.087 0.000 1.149 237 V CB -1.517 30.352 31.823 0.077 0.000 0.914 237 V HN 0.315 8.537 8.190 0.052 0.000 0.487 238 G N 7.296 116.127 108.800 0.051 0.000 2.234 238 G HA2 -0.379 nan 3.960 nan 0.000 0.235 238 G HA3 -0.379 nan 3.960 nan 0.000 0.235 238 G C -0.530 174.388 174.900 0.030 0.000 0.997 238 G CA -0.373 44.742 45.100 0.025 0.000 0.623 238 G HN 0.858 9.064 8.290 0.061 0.121 0.514 239 E N 2.020 122.257 120.200 0.061 0.000 2.331 239 E HA 0.009 nan 4.350 nan 0.000 0.272 239 E C -1.083 175.540 176.600 0.039 0.000 1.036 239 E CA 0.023 56.461 56.400 0.063 0.000 0.864 239 E CB 1.077 30.828 29.700 0.084 0.000 1.035 239 E HN -0.137 8.092 8.360 0.084 0.182 0.408 240 K N 2.118 122.505 120.400 -0.022 0.000 2.263 240 K HA 0.523 nan 4.320 nan 0.000 0.272 240 K C -1.279 175.181 176.600 -0.233 0.000 1.033 240 K CA -0.487 55.675 56.287 -0.208 0.000 0.884 240 K CB 1.067 33.481 32.500 -0.144 0.000 1.107 240 K HN 0.375 9.003 8.250 0.007 -0.374 0.460 241 V N 5.251 124.992 119.914 -0.288 0.000 2.555 241 V HA 0.695 nan 4.120 nan 0.000 0.302 241 V C -1.832 174.099 176.094 -0.270 0.000 1.038 241 V CA -1.390 60.834 62.300 -0.127 0.000 0.887 241 V CB 2.798 34.732 31.823 0.184 0.000 0.991 241 V HN 0.970 8.941 8.190 -0.366 0.000 0.434 242 L N 6.802 127.868 121.223 -0.262 0.000 2.296 242 L HA 0.799 nan 4.340 nan 0.000 0.286 242 L C -2.053 174.775 176.870 -0.070 0.000 1.023 242 L CA -1.147 53.565 54.840 -0.214 0.000 0.812 242 L CB 3.087 44.824 42.059 -0.536 0.000 1.223 242 L HN 0.618 8.571 8.230 -0.282 0.107 0.421 243 I N 7.408 128.018 120.570 0.066 0.000 2.390 243 I HA 0.347 nan 4.170 nan 0.000 0.283 243 I C -1.175 175.055 176.117 0.189 0.000 1.016 243 I CA -1.134 60.239 61.300 0.122 0.000 1.151 243 I CB 0.651 38.712 38.000 0.102 0.000 1.293 243 I HN 0.811 9.083 8.210 0.103 0.000 0.458 244 V N 8.075 128.088 119.914 0.165 0.000 2.546 244 V HA 0.395 nan 4.120 nan 0.000 0.284 244 V C -1.801 174.477 176.094 0.306 0.000 1.050 244 V CA -0.737 61.701 62.300 0.230 0.000 0.981 244 V CB 0.341 32.259 31.823 0.158 0.000 0.990 244 V HN 0.895 9.159 8.190 0.123 0.000 0.474 245 H N 8.362 127.580 119.070 0.247 0.000 2.717 245 H HA 0.774 nan 4.556 nan 0.000 0.366 245 H C -2.110 173.328 175.328 0.185 0.000 1.132 245 H CA -1.697 54.472 56.048 0.203 0.000 1.180 245 H CB 3.583 33.496 29.762 0.252 0.000 1.678 245 H HN 0.971 9.480 8.280 0.382 0.000 0.537 246 S N 2.985 118.876 115.700 0.319 0.000 2.564 246 S HA 0.681 nan 4.470 nan 0.000 0.274 246 S C -2.112 172.601 174.600 0.188 0.000 1.124 246 S CA -1.029 57.317 58.200 0.244 0.000 0.869 246 S CB 3.423 66.746 63.200 0.205 0.000 1.105 246 S HN 0.401 8.750 8.310 0.064 0.000 0.472 247 Q N 1.386 121.246 119.800 0.100 0.000 2.406 247 Q HA 0.321 nan 4.340 nan 0.000 0.244 247 Q C -0.855 175.140 176.000 -0.009 0.000 0.884 247 Q CA -0.131 55.695 55.803 0.039 0.000 0.813 247 Q CB 3.166 31.924 28.738 0.035 0.000 1.368 247 Q HN 0.008 8.325 8.270 0.079 0.000 0.439 248 A N 7.936 130.726 122.820 -0.049 0.000 2.167 248 A HA -0.092 nan 4.320 nan 0.000 0.214 248 A C 0.414 177.929 177.584 -0.115 0.000 1.151 248 A CA 2.207 54.179 52.037 -0.108 0.000 0.735 248 A CB 0.177 19.081 19.000 -0.161 0.000 0.802 248 A HN 0.804 8.924 8.150 -0.050 0.000 0.467 249 N N -4.628 114.037 118.700 -0.058 0.000 2.218 249 N HA 0.066 nan 4.740 nan 0.000 0.224 249 N C -1.243 174.273 175.510 0.011 0.000 1.248 249 N CA 0.509 53.542 53.050 -0.028 0.000 0.875 249 N CB 3.219 41.704 38.487 -0.004 0.000 1.165 249 N HN -0.255 8.367 8.380 -0.043 -0.268 0.485 250 R N -0.522 119.982 120.500 0.006 0.000 2.698 250 R HA 0.165 nan 4.340 nan 0.000 0.275 250 R C -1.788 174.493 176.300 -0.031 0.000 1.001 250 R CA -1.009 55.100 56.100 0.015 0.000 0.896 250 R CB 2.517 32.844 30.300 0.045 0.000 1.218 250 R HN -0.529 8.021 8.270 -0.011 -0.286 0.462 251 D N 1.417 121.796 120.400 -0.035 0.000 2.419 251 D HA 0.014 nan 4.640 nan 0.000 0.236 251 D C -0.710 175.483 176.300 -0.179 0.000 1.165 251 D CA 0.812 54.717 54.000 -0.160 0.000 0.882 251 D CB 0.437 41.237 40.800 -0.001 0.000 1.201 251 D HN 0.074 8.456 8.370 0.020 0.000 0.443 252 T N 0.257 114.595 114.554 -0.361 0.000 2.868 252 T HA 0.397 nan 4.350 nan 0.000 0.306 252 T C -2.603 171.889 174.700 -0.347 0.000 1.224 252 T CA -1.647 60.296 62.100 -0.262 0.000 1.012 252 T CB 2.025 70.775 68.868 -0.197 0.000 1.221 252 T HN 0.586 8.448 8.240 -0.631 0.000 0.499 253 R N 1.194 121.561 120.500 -0.223 0.000 2.629 253 R HA 0.622 nan 4.340 nan 0.000 0.275 253 R C -2.780 173.285 176.300 -0.392 0.000 1.719 253 R CA -3.201 52.794 56.100 -0.177 0.000 1.472 253 R CB 0.176 30.513 30.300 0.061 0.000 1.237 253 R HN 0.272 8.428 8.270 -0.190 0.000 0.589 254 P HA 0.051 nan 4.420 nan 0.000 0.267 254 P C -2.128 174.378 177.300 -1.324 0.000 1.200 254 P CA 0.514 62.957 63.100 -1.095 0.000 0.772 254 P CB 0.329 31.309 31.700 -1.200 0.000 0.855 255 H N 2.757 121.169 119.070 -1.097 0.000 3.042 255 H HA 0.277 nan 4.556 nan 0.000 0.345 255 H C -2.282 172.837 175.328 -0.348 0.000 1.052 255 H CA -0.453 55.179 56.048 -0.692 0.000 1.311 255 H CB 3.669 33.315 29.762 -0.193 0.000 1.810 255 H HN 0.287 7.998 8.280 -0.949 0.000 0.505 256 L N 7.196 128.186 121.223 -0.389 0.000 2.268 256 L HA 0.358 nan 4.340 nan 0.000 0.289 256 L C -1.115 175.718 176.870 -0.062 0.000 1.064 256 L CA -1.284 53.548 54.840 -0.014 0.000 0.824 256 L CB 0.984 42.993 42.059 -0.083 0.000 1.202 256 L HN 0.593 8.477 8.230 -0.576 0.000 0.433 257 I N 7.669 128.420 120.570 0.300 0.000 2.581 257 I HA -0.190 nan 4.170 nan 0.000 0.285 257 I C 0.395 176.656 176.117 0.240 0.000 1.129 257 I CA 1.560 63.064 61.300 0.341 0.000 1.397 257 I CB -1.062 37.144 38.000 0.343 0.000 1.399 257 I HN 0.758 9.196 8.210 0.380 0.000 0.537 258 G N 6.291 115.160 108.800 0.115 0.000 2.195 258 G HA2 -0.327 nan 3.960 nan 0.000 0.224 258 G HA3 -0.327 nan 3.960 nan 0.000 0.224 258 G C -0.922 174.052 174.900 0.123 0.000 0.990 258 G CA -0.182 44.946 45.100 0.047 0.000 0.639 258 G HN 0.418 8.768 8.290 0.101 0.000 0.514 259 G N -1.208 107.550 108.800 -0.071 0.000 3.222 259 G HA2 0.491 nan 3.960 nan 0.000 0.263 259 G HA3 0.491 nan 3.960 nan 0.000 0.263 259 G C -2.973 171.323 174.900 -1.006 0.000 1.312 259 G CA -1.084 43.755 45.100 -0.434 0.000 0.934 259 G HN -0.368 7.678 8.290 -0.122 0.170 0.577 260 H N -3.260 115.288 119.070 -0.870 0.000 2.933 260 H HA 0.247 nan 4.556 nan 0.000 0.310 260 H C -1.094 173.908 175.328 -0.543 0.000 1.351 260 H CA -0.735 55.040 56.048 -0.456 0.000 1.137 260 H CB 3.685 33.328 29.762 -0.199 0.000 1.853 260 H HN -0.095 6.997 8.280 -1.979 0.000 0.539 261 G N -0.737 107.973 108.800 -0.151 0.000 2.716 261 G HA2 0.186 nan 3.960 nan 0.000 0.333 261 G HA3 0.186 nan 3.960 nan 0.000 0.333 261 G C -0.820 173.922 174.900 -0.262 0.000 1.168 261 G CA -0.593 44.233 45.100 -0.457 0.000 1.064 261 G HN 0.427 8.631 8.290 0.034 0.107 0.479 262 D N 7.225 127.578 120.400 -0.078 0.000 2.123 262 D HA -0.253 nan 4.640 nan 0.000 0.196 262 D C 0.195 176.041 176.300 -0.757 0.000 0.992 262 D CA 3.540 57.356 54.000 -0.307 0.000 0.833 262 D CB 0.630 41.343 40.800 -0.145 0.000 0.954 262 D HN -0.203 8.246 8.370 0.132 0.000 0.455 263 Y N -4.799 115.378 120.300 -0.204 0.000 2.354 263 Y HA 0.230 nan 4.550 nan 0.000 0.330 263 Y C -2.155 173.412 175.900 -0.554 0.000 1.011 263 Y CA -0.977 56.848 58.100 -0.459 0.000 1.099 263 Y CB 3.329 41.418 38.460 -0.618 0.000 1.179 263 Y HN -0.585 7.672 8.280 -0.030 0.005 0.442 264 V N 1.931 121.550 119.914 -0.492 0.000 2.443 264 V HA 0.569 nan 4.120 nan 0.000 0.293 264 V C -1.160 174.746 176.094 -0.312 0.000 1.021 264 V CA -0.944 61.091 62.300 -0.442 0.000 0.848 264 V CB 2.149 33.601 31.823 -0.619 0.000 0.998 264 V HN 1.061 8.873 8.190 -0.459 0.103 0.424 265 W N 6.938 128.243 121.300 0.009 0.000 2.085 265 W HA 0.286 nan 4.660 nan 0.000 0.392 265 W C 0.134 176.657 176.519 0.006 0.000 0.862 265 W CA -0.817 56.558 57.345 0.051 0.000 1.542 265 W CB -1.157 28.389 29.460 0.143 0.000 1.672 265 W HN 1.002 9.443 8.180 0.435 0.000 0.309 266 A N 4.817 127.717 122.820 0.133 0.000 1.940 266 A HA -0.328 nan 4.320 nan 0.000 0.219 266 A C 0.608 178.279 177.584 0.146 0.000 1.176 266 A CA 3.256 55.387 52.037 0.156 0.000 0.631 266 A CB -0.432 18.667 19.000 0.166 0.000 0.814 266 A HN -0.219 7.941 8.150 0.062 0.027 0.446 267 T N -7.550 107.072 114.554 0.114 0.000 3.088 267 T HA 0.012 nan 4.350 nan 0.000 0.259 267 T C 1.437 176.117 174.700 -0.033 0.000 1.122 267 T CA -0.415 61.717 62.100 0.055 0.000 1.095 267 T CB -0.294 68.602 68.868 0.047 0.000 0.930 267 T HN -0.103 8.212 8.240 0.126 0.000 0.508 268 G N 1.419 110.212 108.800 -0.011 0.000 2.179 268 G HA2 -0.459 nan 3.960 nan 0.000 0.260 268 G HA3 -0.459 nan 3.960 nan 0.000 0.260 268 G C -1.293 173.281 174.900 -0.543 0.000 0.977 268 G CA 0.785 45.767 45.100 -0.198 0.000 0.641 268 G HN -0.140 8.006 8.290 0.111 0.210 0.533 269 K N 1.016 121.200 120.400 -0.361 0.000 2.213 269 K HA 0.371 nan 4.320 nan 0.000 0.270 269 K C 0.435 176.909 176.600 -0.211 0.000 1.002 269 K CA -2.722 53.300 56.287 -0.441 0.000 0.868 269 K CB 0.033 32.400 32.500 -0.223 0.000 1.093 269 K HN -0.792 7.299 8.250 -0.147 0.071 0.454 270 F N 3.636 123.514 119.950 -0.120 0.000 2.451 270 F HA -0.315 nan 4.527 nan 0.000 0.299 270 F C 1.173 177.026 175.800 0.088 0.000 1.101 270 F CA 2.424 60.344 58.000 -0.135 0.000 1.436 270 F CB -0.018 38.811 39.000 -0.285 0.000 1.074 270 F HN 0.089 7.831 8.300 -0.755 0.105 0.553 271 N N -2.447 116.378 118.700 0.208 0.000 2.467 271 N HA -0.021 nan 4.740 nan 0.000 0.184 271 N C -0.089 175.522 175.510 0.168 0.000 1.106 271 N CA 0.819 53.972 53.050 0.172 0.000 0.892 271 N CB 0.440 38.997 38.487 0.117 0.000 0.969 271 N HN 0.000 8.419 8.380 0.121 0.034 0.454 272 T N 3.665 118.339 114.554 0.200 0.000 2.743 272 T HA 0.379 nan 4.350 nan 0.000 0.292 272 T C -2.386 172.461 174.700 0.244 0.000 0.972 272 T CA -1.661 60.544 62.100 0.174 0.000 0.967 272 T CB 0.373 69.322 68.868 0.136 0.000 0.926 272 T HN -0.657 7.548 8.240 0.226 0.170 0.459 273 P HA 0.028 nan 4.420 nan 0.000 0.263 273 P C -2.228 175.063 177.300 -0.015 0.000 1.175 273 P CA -1.084 62.074 63.100 0.098 0.000 0.761 273 P CB 0.007 31.736 31.700 0.048 0.000 0.794 274 P HA 0.025 nan 4.420 nan 0.000 0.274 274 P C -1.230 175.915 177.300 -0.258 0.000 1.231 274 P CA -0.641 62.157 63.100 -0.503 0.000 0.790 274 P CB 1.207 32.179 31.700 -1.213 0.000 0.951 275 D N 0.104 120.368 120.400 -0.226 0.000 2.329 275 D HA 0.190 nan 4.640 nan 0.000 0.246 275 D C 0.014 176.184 176.300 -0.217 0.000 1.111 275 D CA -0.334 53.574 54.000 -0.153 0.000 0.941 275 D CB 1.688 42.431 40.800 -0.095 0.000 1.169 275 D HN 0.028 8.250 8.370 -0.246 0.000 0.441 276 V N -6.526 113.271 119.914 -0.195 0.000 3.001 276 V HA 0.383 nan 4.120 nan 0.000 0.314 276 V C -0.904 175.048 176.094 -0.237 0.000 1.099 276 V CA -2.186 59.938 62.300 -0.293 0.000 0.989 276 V CB 3.198 34.836 31.823 -0.308 0.000 1.040 276 V HN -0.173 7.932 8.190 -0.142 0.000 0.434 277 D N -0.659 119.569 120.400 -0.287 0.000 2.772 277 D HA -0.344 nan 4.640 nan 0.000 0.233 277 D C -0.176 176.061 176.300 -0.105 0.000 1.143 277 D CA 1.710 55.577 54.000 -0.221 0.000 0.700 277 D CB -1.465 39.204 40.800 -0.217 0.000 1.076 277 D HN 0.010 8.036 8.370 -0.403 0.103 0.430 278 Q N -1.753 118.010 119.800 -0.062 0.000 2.332 278 Q HA -0.026 nan 4.340 nan 0.000 0.263 278 Q C 0.618 176.778 176.000 0.266 0.000 0.979 278 Q CA -0.058 55.801 55.803 0.094 0.000 0.885 278 Q CB 0.335 29.125 28.738 0.086 0.000 1.218 278 Q HN -0.448 7.716 8.270 -0.154 0.014 0.405 279 E N 3.459 123.824 120.200 0.275 0.000 2.127 279 E HA -0.057 nan 4.350 nan 0.000 0.191 279 E C -0.708 176.046 176.600 0.255 0.000 0.964 279 E CA 1.275 57.831 56.400 0.260 0.000 0.832 279 E CB 0.733 30.570 29.700 0.229 0.000 0.790 279 E HN 0.412 8.902 8.360 0.216 0.000 0.465 280 T N 0.377 115.100 114.554 0.283 0.000 3.109 280 T HA 0.316 nan 4.350 nan 0.000 0.311 280 T C -1.619 173.234 174.700 0.255 0.000 1.011 280 T CA -0.620 61.557 62.100 0.129 0.000 1.026 280 T CB 1.151 70.022 68.868 0.005 0.000 1.047 280 T HN -0.514 7.887 8.240 0.268 0.000 0.448 281 W N 4.527 125.862 121.300 0.057 0.000 2.481 281 W HA 0.331 nan 4.660 nan 0.000 0.369 281 W C -2.211 174.390 176.519 0.137 0.000 1.235 281 W CA -2.601 54.792 57.345 0.081 0.000 1.344 281 W CB 1.392 30.886 29.460 0.056 0.000 1.360 281 W HN 0.255 8.107 8.180 -0.546 0.000 0.658 282 F N 0.170 120.241 119.950 0.201 0.000 2.529 282 F HA 0.396 nan 4.527 nan 0.000 0.320 282 F C -1.497 174.365 175.800 0.103 0.000 1.118 282 F CA -1.751 56.292 58.000 0.071 0.000 0.915 282 F CB 3.407 42.439 39.000 0.052 0.000 1.161 282 F HN -0.320 8.283 8.300 0.506 0.000 0.445 283 I N 7.059 127.255 120.570 -0.622 0.000 2.439 283 I HA 0.443 nan 4.170 nan 0.000 0.283 283 I C -2.242 173.471 176.117 -0.673 0.000 1.023 283 I CA -3.397 57.663 61.300 -0.400 0.000 1.100 283 I CB 3.127 41.019 38.000 -0.180 0.000 1.238 283 I HN 0.868 8.549 8.210 -0.883 0.000 0.445 284 P HA 0.200 nan 4.420 nan 0.000 0.274 284 P C -0.309 176.923 177.300 -0.113 0.000 1.231 284 P CA -0.833 62.121 63.100 -0.243 0.000 0.790 284 P CB 0.540 32.275 31.700 0.059 0.000 0.951 285 G N -1.391 107.375 108.800 -0.057 0.000 2.305 285 G HA2 -0.416 nan 3.960 nan 0.000 0.243 285 G HA3 -0.416 nan 3.960 nan 0.000 0.243 285 G C 0.111 175.028 174.900 0.029 0.000 1.288 285 G CA 0.077 45.168 45.100 -0.015 0.000 0.901 285 G HN -0.003 8.603 8.290 -0.035 -0.337 0.516 286 G N 2.775 111.599 108.800 0.041 0.000 2.130 286 G HA2 -0.456 nan 3.960 nan 0.000 0.216 286 G HA3 -0.456 nan 3.960 nan 0.000 0.216 286 G C -1.751 173.274 174.900 0.208 0.000 0.999 286 G CA -0.026 45.160 45.100 0.143 0.000 0.686 286 G HN 0.652 8.787 8.290 0.009 0.161 0.515 287 A N -2.551 120.332 122.820 0.104 0.000 2.593 287 A HA 0.729 nan 4.320 nan 0.000 0.290 287 A C -2.797 174.822 177.584 0.057 0.000 1.126 287 A CA -1.131 50.964 52.037 0.098 0.000 0.695 287 A CB 3.309 22.343 19.000 0.057 0.000 1.290 287 A HN -0.614 7.566 8.150 0.050 0.000 0.414 288 A N -2.209 120.630 122.820 0.031 0.000 2.380 288 A HA 1.035 nan 4.320 nan 0.000 0.315 288 A C -1.873 175.732 177.584 0.035 0.000 1.101 288 A CA -2.161 49.906 52.037 0.051 0.000 0.771 288 A CB 2.726 21.734 19.000 0.015 0.000 1.287 288 A HN 0.371 8.517 8.150 -0.008 0.000 0.436 289 G N -2.825 106.053 108.800 0.131 0.000 2.694 289 G HA2 0.653 nan 3.960 nan 0.000 0.290 289 G HA3 0.653 nan 3.960 nan 0.000 0.290 289 G C -3.137 171.910 174.900 0.245 0.000 1.386 289 G CA -1.118 44.084 45.100 0.171 0.000 0.872 289 G HN 0.380 8.791 8.290 0.202 0.000 0.475 290 A N -1.971 121.025 122.820 0.294 0.000 2.427 290 A HA 0.946 nan 4.320 nan 0.000 0.298 290 A C -2.900 174.890 177.584 0.344 0.000 1.036 290 A CA -1.193 51.055 52.037 0.353 0.000 0.701 290 A CB 3.193 22.423 19.000 0.382 0.000 1.250 290 A HN 0.208 8.542 8.150 0.306 0.000 0.412 291 A N 2.846 125.792 122.820 0.210 0.000 2.331 291 A HA 0.999 nan 4.320 nan 0.000 0.320 291 A C -2.747 174.952 177.584 0.192 0.000 1.138 291 A CA -2.308 49.709 52.037 -0.033 0.000 0.790 291 A CB 2.574 21.317 19.000 -0.428 0.000 1.206 291 A HN 0.589 8.898 8.150 0.264 0.000 0.470 292 F N 5.890 125.892 119.950 0.086 0.000 2.427 292 F HA 0.829 nan 4.527 nan 0.000 0.346 292 F C -2.751 173.140 175.800 0.151 0.000 1.120 292 F CA -1.908 56.208 58.000 0.193 0.000 1.033 292 F CB 3.197 42.397 39.000 0.333 0.000 1.126 292 F HN 0.762 9.098 8.300 0.237 0.106 0.462 293 Y N 8.612 128.819 120.300 -0.156 0.000 2.504 293 Y HA 0.430 nan 4.550 nan 0.000 0.344 293 Y C -2.601 173.117 175.900 -0.303 0.000 1.023 293 Y CA -1.422 56.554 58.100 -0.207 0.000 1.020 293 Y CB 4.384 42.587 38.460 -0.428 0.000 1.282 293 Y HN 0.840 8.965 8.280 -0.259 0.000 0.454 294 T N 9.140 123.206 114.554 -0.814 0.000 2.770 294 T HA 0.398 nan 4.350 nan 0.000 0.297 294 T C -0.756 173.303 174.700 -1.069 0.000 0.997 294 T CA -0.550 61.174 62.100 -0.628 0.000 0.949 294 T CB -0.120 68.605 68.868 -0.239 0.000 0.941 294 T HN -0.083 7.943 8.240 -0.804 -0.268 0.457 295 F N 7.223 126.794 119.950 -0.631 0.000 2.563 295 F HA -0.099 nan 4.527 nan 0.000 0.363 295 F C 0.784 176.450 175.800 -0.225 0.000 1.123 295 F CA 0.989 58.744 58.000 -0.408 0.000 1.307 295 F CB 0.702 39.587 39.000 -0.192 0.000 1.115 295 F HN 0.115 8.307 8.300 -0.180 0.000 0.592 296 Q N 1.401 121.244 119.800 0.072 0.000 2.245 296 Q HA 0.235 nan 4.340 nan 0.000 0.250 296 Q C 0.168 176.194 176.000 0.043 0.000 0.830 296 Q CA -0.625 55.194 55.803 0.027 0.000 0.950 296 Q CB 2.007 30.735 28.738 -0.016 0.000 1.124 296 Q HN 0.623 9.007 8.270 0.190 0.000 0.502 297 Q N -1.550 118.360 119.800 0.183 0.000 2.372 297 Q HA 0.439 nan 4.340 nan 0.000 0.273 297 Q C -3.080 173.130 176.000 0.350 0.000 1.078 297 Q CA -2.578 53.288 55.803 0.105 0.000 0.806 297 Q CB 2.707 31.391 28.738 -0.089 0.000 1.332 297 Q HN -0.845 7.653 8.270 0.380 0.000 0.435 298 P HA 0.586 nan 4.420 nan 0.000 0.279 298 P C -1.445 176.075 177.300 0.365 0.000 1.276 298 P CA -0.658 62.639 63.100 0.328 0.000 0.801 298 P CB 1.779 33.636 31.700 0.261 0.000 1.127 299 G N -2.335 106.629 108.800 0.273 0.000 2.434 299 G HA2 -0.248 nan 3.960 nan 0.000 0.671 299 G HA3 -0.248 nan 3.960 nan 0.000 0.671 299 G C -2.946 172.083 174.900 0.215 0.000 1.280 299 G CA -0.762 44.450 45.100 0.186 0.000 0.975 299 G HN 0.177 8.607 8.290 0.233 0.000 0.510 300 I N 0.677 121.309 120.570 0.103 0.000 2.365 300 I HA 0.546 nan 4.170 nan 0.000 0.291 300 I C -1.160 175.037 176.117 0.133 0.000 1.004 300 I CA -1.538 59.837 61.300 0.125 0.000 1.311 300 I CB 1.415 39.392 38.000 -0.039 0.000 1.401 300 I HN -0.054 8.178 8.210 0.037 0.000 0.491 301 Y N 6.960 127.359 120.300 0.166 0.000 2.528 301 Y HA 0.376 nan 4.550 nan 0.000 0.335 301 Y C -1.639 174.443 175.900 0.303 0.000 1.093 301 Y CA -1.666 56.588 58.100 0.257 0.000 1.134 301 Y CB 3.525 42.211 38.460 0.377 0.000 1.253 301 Y HN 0.779 9.284 8.280 0.564 0.113 0.478 302 A N -0.033 123.092 122.820 0.508 0.000 2.355 302 A HA 0.576 nan 4.320 nan 0.000 0.324 302 A C -2.730 175.197 177.584 0.571 0.000 1.117 302 A CA -2.099 50.270 52.037 0.552 0.000 0.785 302 A CB 2.761 22.053 19.000 0.487 0.000 1.254 302 A HN 0.629 9.053 8.150 0.457 0.000 0.453 303 Y N 3.515 124.061 120.300 0.411 0.000 2.326 303 Y HA 0.627 nan 4.550 nan 0.000 0.331 303 Y C -2.455 173.622 175.900 0.295 0.000 0.962 303 Y CA -1.329 56.972 58.100 0.334 0.000 1.167 303 Y CB 2.173 40.878 38.460 0.408 0.000 1.148 303 Y HN 0.382 8.905 8.280 0.595 0.114 0.463 304 V N 1.692 121.520 119.914 -0.144 0.000 3.158 304 V HA 0.701 nan 4.120 nan 0.000 0.311 304 V C -2.715 173.261 176.094 -0.196 0.000 1.181 304 V CA -3.763 58.478 62.300 -0.097 0.000 1.054 304 V CB 4.094 35.753 31.823 -0.272 0.000 1.085 304 V HN 0.756 8.797 8.190 -0.248 0.000 0.446 305 N N 0.425 119.044 118.700 -0.135 0.000 2.422 305 N HA 0.093 nan 4.740 nan 0.000 0.264 305 N C -0.151 175.242 175.510 -0.195 0.000 1.063 305 N CA -0.311 52.650 53.050 -0.148 0.000 0.959 305 N CB 0.729 39.128 38.487 -0.147 0.000 1.087 305 N HN -0.196 8.062 8.380 -0.204 0.000 0.483 306 H N 5.189 124.131 119.070 -0.214 0.000 2.574 306 H HA -0.153 nan 4.556 nan 0.000 0.277 306 H C -0.178 175.075 175.328 -0.125 0.000 1.058 306 H CA 1.110 57.047 56.048 -0.185 0.000 1.171 306 H CB 0.026 29.657 29.762 -0.219 0.000 1.304 306 H HN 0.693 8.807 8.280 -0.075 0.121 0.620 307 N N 1.002 119.676 118.700 -0.043 0.000 2.469 307 N HA 0.031 nan 4.740 nan 0.000 0.239 307 N C 0.238 175.679 175.510 -0.115 0.000 1.053 307 N CA -1.341 51.694 53.050 -0.025 0.000 0.937 307 N CB -0.177 38.295 38.487 -0.025 0.000 1.163 307 N HN -0.348 8.224 8.380 -0.087 -0.245 0.509 308 L N 4.760 125.916 121.223 -0.111 0.000 2.353 308 L HA -0.305 nan 4.340 nan 0.000 0.220 308 L C 1.523 178.379 176.870 -0.022 0.000 1.133 308 L CA 2.565 57.349 54.840 -0.093 0.000 0.798 308 L CB -0.203 41.859 42.059 0.004 0.000 0.922 308 L HN 0.325 8.527 8.230 -0.048 0.000 0.445 309 I N -0.541 120.007 120.570 -0.036 0.000 2.286 309 I HA -0.516 nan 4.170 nan 0.000 0.245 309 I C 1.874 177.939 176.117 -0.087 0.000 1.104 309 I CA 4.140 65.422 61.300 -0.029 0.000 1.397 309 I CB -0.392 37.593 38.000 -0.025 0.000 1.072 309 I HN 0.084 8.458 8.210 -0.037 -0.186 0.417 310 E N -0.438 119.687 120.200 -0.125 0.000 2.106 310 E HA -0.356 nan 4.350 nan 0.000 0.192 310 E C 2.241 178.671 176.600 -0.283 0.000 0.984 310 E CA 3.241 59.535 56.400 -0.177 0.000 0.806 310 E CB -0.333 29.271 29.700 -0.160 0.000 0.750 310 E HN -0.564 7.890 8.360 -0.105 -0.157 0.458 311 A N -0.487 122.110 122.820 -0.372 0.000 1.854 311 A HA -0.116 nan 4.320 nan 0.000 0.214 311 A C 2.112 179.260 177.584 -0.726 0.000 1.192 311 A CA 2.918 54.562 52.037 -0.657 0.000 0.611 311 A CB -0.146 18.311 19.000 -0.906 0.000 0.832 311 A HN -0.130 7.761 8.150 -0.307 0.075 0.442 312 F N -5.246 114.627 119.950 -0.128 0.000 2.749 312 F HA 0.012 nan 4.527 nan 0.000 0.300 312 F C 1.299 177.048 175.800 -0.086 0.000 1.103 312 F CA 1.715 59.658 58.000 -0.096 0.000 1.342 312 F CB 0.918 39.870 39.000 -0.079 0.000 1.098 312 F HN 0.024 8.055 8.300 -0.253 0.117 0.586 313 E N -1.366 118.842 120.200 0.014 0.000 2.364 313 E HA 0.019 nan 4.350 nan 0.000 0.203 313 E C 0.759 177.312 176.600 -0.079 0.000 0.888 313 E CA 1.198 57.590 56.400 -0.014 0.000 0.989 313 E CB 1.269 30.959 29.700 -0.017 0.000 0.985 313 E HN 0.026 8.261 8.360 -0.045 0.099 0.499 314 L N -3.116 118.031 121.223 -0.127 0.000 2.554 314 L HA 0.165 nan 4.340 nan 0.000 0.225 314 L C 0.320 177.085 176.870 -0.175 0.000 1.104 314 L CA -0.369 54.370 54.840 -0.168 0.000 0.866 314 L CB 0.873 42.832 42.059 -0.167 0.000 1.047 314 L HN -0.206 7.944 8.230 -0.134 0.000 0.468 315 G N -2.861 105.814 108.800 -0.209 0.000 2.192 315 G HA2 -0.301 nan 3.960 nan 0.000 0.193 315 G HA3 -0.301 nan 3.960 nan 0.000 0.193 315 G C -0.613 174.024 174.900 -0.438 0.000 0.999 315 G CA -0.101 44.857 45.100 -0.237 0.000 0.659 315 G HN -0.705 7.458 8.290 -0.213 0.000 0.503 316 A N 1.646 124.119 122.820 -0.579 0.000 3.077 316 A HA 0.197 nan 4.320 nan 0.000 0.255 316 A C -2.457 174.590 177.584 -0.896 0.000 1.728 316 A CA -0.773 50.654 52.037 -1.017 0.000 1.383 316 A CB -1.375 17.166 19.000 -0.765 0.000 1.097 316 A HN -0.013 7.860 8.150 -0.462 0.000 0.634 317 A N -0.401 122.063 122.820 -0.593 0.000 2.427 317 A HA 0.863 nan 4.320 nan 0.000 0.298 317 A C -2.509 175.157 177.584 0.138 0.000 1.036 317 A CA -0.908 51.049 52.037 -0.134 0.000 0.701 317 A CB 3.057 21.868 19.000 -0.315 0.000 1.250 317 A HN -0.347 7.394 8.150 -0.576 0.064 0.412 318 A N 2.066 125.108 122.820 0.370 0.000 2.387 318 A HA 0.936 nan 4.320 nan 0.000 0.298 318 A C -1.780 175.932 177.584 0.214 0.000 1.165 318 A CA -2.014 50.133 52.037 0.184 0.000 0.814 318 A CB 3.019 22.106 19.000 0.145 0.000 1.357 318 A HN 0.949 9.278 8.150 0.482 0.109 0.443 319 H N -3.164 115.910 119.070 0.007 0.000 2.747 319 H HA 0.687 nan 4.556 nan 0.000 0.371 319 H C -1.760 173.465 175.328 -0.172 0.000 1.161 319 H CA -2.619 53.464 56.048 0.058 0.000 1.167 319 H CB 4.744 34.538 29.762 0.053 0.000 1.732 319 H HN 0.444 8.664 8.280 -0.100 0.000 0.544 320 F N -0.066 120.008 119.950 0.207 0.000 2.540 320 F HA 0.430 nan 4.527 nan 0.000 0.317 320 F C -1.771 174.070 175.800 0.069 0.000 1.104 320 F CA -1.124 56.896 58.000 0.033 0.000 0.913 320 F CB 3.828 42.819 39.000 -0.016 0.000 1.170 320 F HN 0.691 9.190 8.300 0.509 0.107 0.450 321 K N 4.559 125.037 120.400 0.130 0.000 2.389 321 K HA 0.593 nan 4.320 nan 0.000 0.261 321 K C -2.197 174.431 176.600 0.048 0.000 1.014 321 K CA -1.456 54.892 56.287 0.102 0.000 0.920 321 K CB 1.301 33.836 32.500 0.059 0.000 1.149 321 K HN 0.842 9.121 8.250 0.049 0.000 0.444 322 V N 7.507 127.465 119.914 0.073 0.000 2.459 322 V HA 0.647 nan 4.120 nan 0.000 0.295 322 V C -0.804 175.328 176.094 0.063 0.000 1.029 322 V CA -1.769 60.514 62.300 -0.029 0.000 0.874 322 V CB 2.180 33.924 31.823 -0.131 0.000 0.985 322 V HN 0.587 8.887 8.190 0.184 0.000 0.438 323 T N 3.496 118.072 114.554 0.035 0.000 2.944 323 T HA 0.669 nan 4.350 nan 0.000 0.284 323 T C -0.713 174.032 174.700 0.076 0.000 1.010 323 T CA -2.186 59.953 62.100 0.065 0.000 1.025 323 T CB 2.079 70.977 68.868 0.050 0.000 1.079 323 T HN 0.545 8.782 8.240 -0.004 0.000 0.516 324 G N -1.069 107.784 108.800 0.089 0.000 2.334 324 G HA2 -0.161 nan 3.960 nan 0.000 0.315 324 G HA3 -0.161 nan 3.960 nan 0.000 0.315 324 G C -2.491 172.480 174.900 0.118 0.000 1.284 324 G CA -0.416 44.739 45.100 0.091 0.000 0.985 324 G HN -0.145 8.198 8.290 0.088 0.000 0.504 325 E N -0.426 119.841 120.200 0.111 0.000 2.216 325 E HA 0.173 nan 4.350 nan 0.000 0.279 325 E C -0.819 175.884 176.600 0.172 0.000 0.997 325 E CA -1.229 55.253 56.400 0.137 0.000 0.817 325 E CB 1.067 30.825 29.700 0.097 0.000 1.096 325 E HN 0.004 8.417 8.360 0.088 0.000 0.393 326 W N 4.912 126.244 121.300 0.053 0.000 2.181 326 W HA -0.093 nan 4.660 nan 0.000 0.335 326 W C -1.308 175.243 176.519 0.053 0.000 1.310 326 W CA 0.161 57.540 57.345 0.057 0.000 1.226 326 W CB 0.881 30.367 29.460 0.043 0.000 1.155 326 W HN 0.199 8.587 8.180 0.347 0.000 0.565 327 N N 7.341 125.674 118.700 -0.612 0.000 2.558 327 N HA 0.178 nan 4.740 nan 0.000 0.242 327 N C -0.316 174.962 175.510 -0.386 0.000 0.979 327 N CA -0.980 51.850 53.050 -0.366 0.000 0.931 327 N CB 1.161 39.458 38.487 -0.317 0.000 1.122 327 N HN 0.224 8.209 8.380 -1.287 -0.377 0.508 328 D N 6.618 127.033 120.400 0.025 0.000 2.348 328 D HA -0.195 nan 4.640 nan 0.000 0.216 328 D C 0.246 176.601 176.300 0.091 0.000 0.970 328 D CA 2.587 56.703 54.000 0.194 0.000 0.889 328 D CB 0.204 41.148 40.800 0.240 0.000 0.912 328 D HN 0.440 8.864 8.370 0.091 0.000 0.524 329 D N -0.255 120.154 120.400 0.015 0.000 2.120 329 D HA -0.087 nan 4.640 nan 0.000 0.202 329 D C 1.655 177.951 176.300 -0.007 0.000 0.972 329 D CA 1.705 55.711 54.000 0.010 0.000 0.837 329 D CB 0.433 41.230 40.800 -0.005 0.000 0.989 329 D HN -0.465 8.054 8.370 -0.019 -0.161 0.469 330 L N -2.154 119.030 121.223 -0.065 0.000 2.083 330 L HA -0.251 nan 4.340 nan 0.000 0.209 330 L C 0.700 177.557 176.870 -0.023 0.000 1.083 330 L CA 1.495 56.291 54.840 -0.072 0.000 0.752 330 L CB 0.825 42.789 42.059 -0.159 0.000 0.899 330 L HN -0.386 8.094 8.230 -0.111 -0.316 0.433 331 M N -4.962 114.641 119.600 0.005 0.000 2.426 331 M HA 0.112 nan 4.480 nan 0.000 0.289 331 M C -2.639 173.893 176.300 0.387 0.000 1.168 331 M CA 0.582 55.990 55.300 0.179 0.000 0.933 331 M CB 3.460 36.203 32.600 0.238 0.000 1.750 331 M HN -0.732 7.526 8.290 -0.053 0.000 0.494 332 T N 2.910 117.645 114.554 0.301 0.000 2.932 332 T HA 0.192 nan 4.350 nan 0.000 0.318 332 T C -0.983 173.801 174.700 0.141 0.000 1.265 332 T CA -0.428 61.832 62.100 0.267 0.000 1.036 332 T CB 1.759 70.745 68.868 0.196 0.000 1.209 332 T HN 0.113 8.482 8.240 0.215 0.000 0.484 333 S N 5.813 121.556 115.700 0.071 0.000 2.409 333 S HA 0.212 nan 4.470 nan 0.000 0.308 333 S C 0.883 175.497 174.600 0.023 0.000 1.080 333 S CA -0.401 57.813 58.200 0.024 0.000 1.081 333 S CB -0.013 63.167 63.200 -0.034 0.000 1.009 333 S HN 0.408 8.748 8.310 0.050 0.000 0.502 334 V N 6.538 126.471 119.914 0.032 0.000 2.358 334 V HA -0.155 nan 4.120 nan 0.000 0.246 334 V C 0.290 176.391 176.094 0.013 0.000 1.047 334 V CA 1.328 63.643 62.300 0.026 0.000 1.035 334 V CB 0.339 32.179 31.823 0.029 0.000 0.658 334 V HN 0.359 8.572 8.190 0.039 0.000 0.452 335 L N -1.291 119.936 121.223 0.007 0.000 2.446 335 L HA 0.194 nan 4.340 nan 0.000 0.268 335 L C -0.912 175.954 176.870 -0.007 0.000 0.975 335 L CA -0.432 54.408 54.840 -0.000 0.000 0.848 335 L CB 1.956 44.016 42.059 0.002 0.000 1.225 335 L HN -0.726 7.510 8.230 0.010 0.000 0.410 336 A N 6.446 129.257 122.820 -0.016 0.000 2.425 336 A HA 0.259 nan 4.320 nan 0.000 0.242 336 A C -1.354 176.218 177.584 -0.020 0.000 1.077 336 A CA -1.324 50.698 52.037 -0.025 0.000 0.781 336 A CB -0.693 18.286 19.000 -0.035 0.000 1.020 336 A HN 0.037 8.177 8.150 -0.016 0.000 0.494 337 P HA -0.098 nan 4.420 nan 0.000 0.257 337 P C -1.835 175.455 177.300 -0.018 0.000 1.162 337 P CA 0.966 64.055 63.100 -0.019 0.000 0.762 337 P CB -0.054 31.631 31.700 -0.023 0.000 0.753 338 S N 1.720 117.412 115.700 -0.013 0.000 2.596 338 S HA 0.208 nan 4.470 nan 0.000 0.270 338 S C 0.063 174.658 174.600 -0.010 0.000 1.155 338 S CA -1.056 57.137 58.200 -0.012 0.000 0.827 338 S CB 1.309 64.502 63.200 -0.011 0.000 1.130 338 S HN -0.317 7.986 8.310 -0.011 0.000 0.467 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 nan 3.960 nan 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 339 G HN 0.000 8.284 8.290 -0.010 0.000 0.925