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 1ntk_1_B DATA FIRST_RESID 17 DATA SEQUENCE VPPHPQDLEF TRLPNGLVIA SLENYAPASR IGLFIKAGSR YENSNNLGTS DATA SEQUENCE HLLRLASSLT TKGASSFKIT RGIEAVGGKL SVTSTRENMA YTVECLRDDV DATA SEQUENCE DILMEFLLNV TTAPEFRRWE VAALQPQLRI DKAVALQNPQ AHVIENLHAA DATA SEQUENCE AYRNALANSL YCPDYRIGKV TPVELHDYVQ NHFTSARMAL IGLGVSHPVL DATA SEQUENCE KQVAEQFLNI RGGLGLSGAK AKYHGGEIRE QNGDSLVHAA LVAESAAIGS DATA SEQUENCE AEANAFSVLQ HVLGAGPHVK RGSNATSSLY QAVAKGVHQP FDVSAFNASY DATA SEQUENCE SDSGLFGFYT ISQAASAGDV IKAAYNQVKT IAQGNLSNPD VQAAKNKLKA DATA SEQUENCE GYLMSVESSE GFLDEVGSQA LAAGSYTPPS TVLQQIDAVA DADVINAAKK DATA SEQUENCE FVSGRKSMAA SGNLGHTPFI DEL 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.095 176.094 0.001 0.000 1.182 17 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 17 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 18 P HA 0.644 nan 4.420 nan 0.000 0.274 18 P C -2.206 175.117 177.300 0.037 0.000 1.260 18 P CA -0.588 62.525 63.100 0.021 0.000 0.793 18 P CB -0.120 31.592 31.700 0.021 0.000 1.048 19 P HA 0.091 nan 4.420 nan 0.000 0.306 19 P C -0.410 177.003 177.300 0.187 0.000 1.301 19 P CA -0.165 63.021 63.100 0.143 0.000 0.744 19 P CB 0.162 31.928 31.700 0.110 0.000 1.400 20 H N -0.203 118.907 119.070 0.067 0.000 2.819 20 H HA 0.170 4.726 4.556 -0.000 0.000 0.303 20 H C -1.762 173.633 175.328 0.111 0.000 1.058 20 H CA -1.447 54.649 56.048 0.080 0.000 1.471 20 H CB -0.299 29.514 29.762 0.085 0.000 1.480 20 H HN 0.208 nan 8.280 nan 0.000 0.517 21 P HA 0.017 nan 4.420 nan 0.000 0.273 21 P C 0.064 177.409 177.300 0.075 0.000 1.319 21 P CA -0.312 62.840 63.100 0.087 0.000 0.885 21 P CB 0.419 32.140 31.700 0.035 0.000 1.015 22 Q N 1.935 121.767 119.800 0.052 0.000 2.524 22 Q HA 0.088 4.428 4.340 -0.000 0.000 0.246 22 Q C -0.035 175.966 176.000 0.001 0.000 1.063 22 Q CA 0.539 56.350 55.803 0.014 0.000 0.945 22 Q CB 0.527 29.216 28.738 -0.083 0.000 1.292 22 Q HN 0.419 nan 8.270 nan 0.000 0.518 23 D N 0.602 121.005 120.400 0.006 0.000 2.229 23 D HA 0.314 4.954 4.640 -0.000 0.000 0.249 23 D C -0.461 175.836 176.300 -0.006 0.000 1.027 23 D CA -0.589 53.421 54.000 0.017 0.000 0.923 23 D CB 0.973 41.790 40.800 0.029 0.000 1.174 23 D HN 0.288 nan 8.370 nan 0.000 0.443 24 L N 1.427 122.655 121.223 0.008 0.000 2.380 24 L HA 0.197 4.537 4.340 -0.000 0.000 0.273 24 L C -0.078 176.771 176.870 -0.036 0.000 1.138 24 L CA -0.078 54.744 54.840 -0.029 0.000 0.832 24 L CB 0.364 42.351 42.059 -0.121 0.000 1.124 24 L HN 0.203 nan 8.230 nan 0.000 0.454 25 E N 5.280 125.420 120.200 -0.100 0.000 2.175 25 E HA 0.255 4.605 4.350 -0.000 0.000 0.278 25 E C -1.389 175.145 176.600 -0.110 0.000 0.969 25 E CA -0.355 55.885 56.400 -0.266 0.000 0.796 25 E CB 2.134 31.395 29.700 -0.732 0.000 1.104 25 E HN 0.479 nan 8.360 nan 0.000 0.395 26 F N 1.135 120.998 119.950 -0.145 0.000 2.540 26 F HA 0.392 4.919 4.527 -0.000 0.000 0.317 26 F C -0.764 175.102 175.800 0.111 0.000 1.104 26 F CA -0.260 57.765 58.000 0.041 0.000 0.913 26 F CB 2.242 41.269 39.000 0.045 0.000 1.170 26 F HN 0.177 nan 8.300 nan 0.000 0.450 27 T N 5.699 120.072 114.554 -0.302 0.000 3.071 27 T HA 0.395 4.745 4.350 -0.000 0.000 0.311 27 T C -1.017 173.527 174.700 -0.261 0.000 1.042 27 T CA -0.728 61.319 62.100 -0.089 0.000 1.028 27 T CB 1.311 70.266 68.868 0.145 0.000 1.068 27 T HN 0.496 nan 8.240 nan 0.000 0.451 28 R N 3.209 123.659 120.500 -0.083 0.000 2.229 28 R HA 0.487 4.827 4.340 -0.000 0.000 0.332 28 R C -0.253 176.027 176.300 -0.034 0.000 0.989 28 R CA -0.631 55.434 56.100 -0.057 0.000 0.842 28 R CB 1.133 31.462 30.300 0.047 0.000 1.119 28 R HN 0.480 nan 8.270 nan 0.000 0.456 29 L N 4.747 125.938 121.223 -0.054 0.000 2.418 29 L HA 0.188 4.528 4.340 -0.000 0.000 0.265 29 L C -1.219 175.640 176.870 -0.018 0.000 1.143 29 L CA -1.883 52.935 54.840 -0.036 0.000 0.809 29 L CB 0.841 42.871 42.059 -0.049 0.000 1.124 29 L HN 0.275 nan 8.230 nan 0.000 0.456 30 P HA -0.171 nan 4.420 nan 0.000 0.216 30 P C 0.733 178.029 177.300 -0.007 0.000 1.150 30 P CA 1.182 64.278 63.100 -0.005 0.000 0.843 30 P CB -0.055 31.641 31.700 -0.007 0.000 0.787 31 N N -1.287 117.405 118.700 -0.014 0.000 2.521 31 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 31 N C 1.269 176.773 175.510 -0.011 0.000 1.146 31 N CA 1.161 54.203 53.050 -0.013 0.000 0.893 31 N CB -0.925 37.550 38.487 -0.019 0.000 0.975 31 N HN 0.254 nan 8.380 nan 0.000 0.451 32 G N -0.650 108.145 108.800 -0.009 0.000 2.254 32 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.225 32 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.225 32 G C -0.189 174.703 174.900 -0.014 0.000 1.003 32 G CA 0.054 45.151 45.100 -0.004 0.000 0.622 32 G HN 0.422 nan 8.290 nan 0.000 0.507 33 L N 1.533 122.739 121.223 -0.028 0.000 2.483 33 L HA 0.535 4.875 4.340 -0.000 0.000 0.276 33 L C 0.532 177.354 176.870 -0.080 0.000 1.213 33 L CA 0.223 55.037 54.840 -0.044 0.000 0.843 33 L CB 1.125 43.155 42.059 -0.048 0.000 1.107 33 L HN 0.110 nan 8.230 nan 0.000 0.487 34 V N 5.615 125.463 119.914 -0.110 0.000 2.555 34 V HA 0.485 4.605 4.120 -0.000 0.000 0.302 34 V C -0.293 175.643 176.094 -0.263 0.000 1.038 34 V CA -0.502 61.656 62.300 -0.237 0.000 0.887 34 V CB 1.852 33.553 31.823 -0.202 0.000 0.991 34 V HN 0.526 nan 8.190 nan 0.000 0.434 35 I N 3.488 123.834 120.570 -0.373 0.000 2.545 35 I HA 0.840 5.009 4.170 -0.000 0.000 0.292 35 I C -0.076 175.883 176.117 -0.263 0.000 1.040 35 I CA -0.187 60.944 61.300 -0.282 0.000 1.068 35 I CB 2.121 39.931 38.000 -0.317 0.000 1.251 35 I HN 0.728 nan 8.210 nan 0.000 0.424 36 A N 4.058 126.817 122.820 -0.103 0.000 2.488 36 A HA 0.912 5.232 4.320 -0.000 0.000 0.298 36 A C -0.822 176.817 177.584 0.091 0.000 1.044 36 A CA -0.400 51.672 52.037 0.058 0.000 0.693 36 A CB 1.697 20.728 19.000 0.051 0.000 1.272 36 A HN 0.697 nan 8.150 nan 0.000 0.402 37 S N 1.155 116.954 115.700 0.165 0.000 2.638 37 S HA 0.854 5.324 4.470 -0.000 0.000 0.274 37 S C -1.362 173.283 174.600 0.075 0.000 1.157 37 S CA -0.718 57.558 58.200 0.126 0.000 0.826 37 S CB 1.616 64.926 63.200 0.183 0.000 1.139 37 S HN 1.331 nan 8.310 nan 0.000 0.474 38 L N 1.369 122.629 121.223 0.062 0.000 2.476 38 L HA 0.535 4.875 4.340 -0.000 0.000 0.269 38 L C -1.202 175.629 176.870 -0.065 0.000 0.965 38 L CA -0.413 54.433 54.840 0.011 0.000 0.845 38 L CB 1.928 44.031 42.059 0.074 0.000 1.259 38 L HN 0.978 nan 8.230 nan 0.000 0.403 39 E N 3.285 123.388 120.200 -0.162 0.000 2.159 39 E HA 0.052 4.402 4.350 -0.000 0.000 0.272 39 E C 0.306 176.616 176.600 -0.483 0.000 1.138 39 E CA 0.579 56.782 56.400 -0.328 0.000 0.915 39 E CB 0.635 30.069 29.700 -0.443 0.000 1.028 39 E HN 0.625 nan 8.360 nan 0.000 0.423 40 N N 3.151 121.667 118.700 -0.307 0.000 2.207 40 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 40 N C -0.373 175.075 175.510 -0.103 0.000 1.020 40 N CA 0.447 53.384 53.050 -0.188 0.000 0.858 40 N CB 0.056 38.506 38.487 -0.061 0.000 0.991 40 N HN 0.499 nan 8.380 nan 0.000 0.427 41 Y N -2.259 118.046 120.300 0.008 0.000 4.929 41 Y HA -0.209 4.340 4.550 -0.000 0.000 0.252 41 Y C 0.040 175.943 175.900 0.005 0.000 0.950 41 Y CA -0.127 57.976 58.100 0.006 0.000 1.935 41 Y CB -2.330 36.133 38.460 0.004 0.000 1.440 41 Y HN 0.069 nan 8.280 nan 0.000 0.567 42 A N 0.273 123.170 122.820 0.127 0.000 2.322 42 A HA 0.601 4.921 4.320 -0.000 0.000 0.269 42 A C -0.867 176.759 177.584 0.070 0.000 1.094 42 A CA -0.640 51.444 52.037 0.079 0.000 0.807 42 A CB 0.366 19.392 19.000 0.043 0.000 1.047 42 A HN 0.006 nan 8.150 nan 0.000 0.487 43 P HA 0.080 nan 4.420 nan 0.000 0.226 43 P C 0.144 177.467 177.300 0.039 0.000 1.153 43 P CA 1.639 64.765 63.100 0.043 0.000 0.777 43 P CB 0.198 31.917 31.700 0.033 0.000 0.794 44 A N -1.503 121.339 122.820 0.038 0.000 2.413 44 A HA 0.685 5.005 4.320 -0.000 0.000 0.307 44 A C -0.281 177.326 177.584 0.039 0.000 1.087 44 A CA -0.355 51.703 52.037 0.035 0.000 0.750 44 A CB 1.299 20.317 19.000 0.031 0.000 1.296 44 A HN -0.128 nan 8.150 nan 0.000 0.423 45 S N -0.194 115.529 115.700 0.039 0.000 2.578 45 S HA 0.767 5.236 4.470 -0.000 0.000 0.301 45 S C -0.280 174.348 174.600 0.047 0.000 1.091 45 S CA -0.625 57.600 58.200 0.042 0.000 1.032 45 S CB 1.405 64.627 63.200 0.038 0.000 1.064 45 S HN 0.666 nan 8.310 nan 0.000 0.508 46 R N 1.735 122.269 120.500 0.057 0.000 2.533 46 R HA 0.610 4.950 4.340 -0.000 0.000 0.288 46 R C -1.992 174.351 176.300 0.072 0.000 1.039 46 R CA -0.371 55.768 56.100 0.065 0.000 0.909 46 R CB 0.735 31.082 30.300 0.079 0.000 1.195 46 R HN 0.628 nan 8.270 nan 0.000 0.438 47 I N 2.822 123.430 120.570 0.064 0.000 2.466 47 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 47 I C 0.032 176.189 176.117 0.066 0.000 1.026 47 I CA -0.671 60.670 61.300 0.068 0.000 1.078 47 I CB 2.418 40.447 38.000 0.048 0.000 1.249 47 I HN 0.725 nan 8.210 nan 0.000 0.429 48 G N 5.705 114.573 108.800 0.112 0.000 2.513 48 G HA2 0.633 4.593 3.960 -0.000 0.000 0.317 48 G HA3 0.633 4.593 3.960 -0.000 0.000 0.317 48 G C -1.683 173.278 174.900 0.101 0.000 1.277 48 G CA -0.541 44.584 45.100 0.043 0.000 0.955 48 G HN 0.416 nan 8.290 nan 0.000 0.484 49 L N 2.504 123.724 121.223 -0.005 0.000 2.262 49 L HA 0.690 5.030 4.340 -0.000 0.000 0.288 49 L C -1.290 175.571 176.870 -0.016 0.000 1.035 49 L CA -0.876 53.992 54.840 0.046 0.000 0.820 49 L CB 0.080 42.131 42.059 -0.014 0.000 1.204 49 L HN 0.309 nan 8.230 nan 0.000 0.424 50 F N 5.792 125.736 119.950 -0.011 0.000 2.404 50 F HA 0.622 5.149 4.527 -0.000 0.000 0.339 50 F C 0.188 175.947 175.800 -0.069 0.000 1.105 50 F CA -0.358 57.632 58.000 -0.016 0.000 1.087 50 F CB 1.162 40.159 39.000 -0.005 0.000 1.143 50 F HN 0.255 nan 8.300 nan 0.000 0.491 51 I N 1.944 122.545 120.570 0.053 0.000 2.686 51 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 51 I C -0.458 175.640 176.117 -0.031 0.000 1.114 51 I CA -1.317 59.929 61.300 -0.089 0.000 1.038 51 I CB 2.108 39.857 38.000 -0.419 0.000 1.238 51 I HN 0.265 nan 8.210 nan 0.000 0.420 52 K N 3.988 124.365 120.400 -0.038 0.000 2.146 52 K HA 0.302 4.622 4.320 -0.000 0.000 0.220 52 K C 0.406 176.904 176.600 -0.171 0.000 1.227 52 K CA 0.182 56.453 56.287 -0.028 0.000 1.185 52 K CB -0.071 32.361 32.500 -0.114 0.000 1.333 52 K HN 0.707 nan 8.250 nan 0.000 0.242 53 A N 0.950 123.786 122.820 0.028 0.000 2.661 53 A HA 0.311 4.631 4.320 -0.000 0.000 0.278 53 A C 0.928 178.705 177.584 0.322 0.000 1.090 53 A CA -0.098 51.982 52.037 0.073 0.000 0.969 53 A CB 0.264 19.351 19.000 0.144 0.000 1.240 53 A HN 0.527 nan 8.150 nan 0.000 0.578 54 G N 0.057 109.050 108.800 0.321 0.000 2.712 54 G HA2 0.307 4.267 3.960 -0.000 0.000 0.258 54 G HA3 0.307 4.267 3.960 -0.000 0.000 0.258 54 G C 1.178 176.149 174.900 0.119 0.000 1.241 54 G CA 0.467 45.665 45.100 0.163 0.000 0.923 54 G HN 0.716 nan 8.290 nan 0.000 0.548 55 S N -0.496 115.187 115.700 -0.028 0.000 2.440 55 S HA -0.233 4.237 4.470 -0.000 0.000 0.238 55 S C 2.065 176.576 174.600 -0.148 0.000 1.010 55 S CA 1.395 59.552 58.200 -0.072 0.000 0.972 55 S CB -0.297 62.825 63.200 -0.131 0.000 0.774 55 S HN 0.804 nan 8.310 nan 0.000 0.501 56 R N 0.808 121.118 120.500 -0.317 0.000 2.241 56 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 56 R C 1.028 177.031 176.300 -0.494 0.000 1.101 56 R CA 1.305 57.121 56.100 -0.473 0.000 0.995 56 R CB -0.976 28.933 30.300 -0.650 0.000 0.870 56 R HN 0.540 nan 8.270 nan 0.000 0.463 57 Y N 0.922 121.196 120.300 -0.043 0.000 2.468 57 Y HA 0.287 4.837 4.550 -0.000 0.000 0.268 57 Y C 0.157 176.097 175.900 0.066 0.000 1.177 57 Y CA -0.631 57.437 58.100 -0.053 0.000 1.265 57 Y CB 0.179 38.446 38.460 -0.322 0.000 1.103 57 Y HN 0.131 nan 8.280 nan 0.000 0.522 58 E N 1.427 121.741 120.200 0.191 0.000 2.342 58 E HA 0.175 4.525 4.350 -0.000 0.000 0.257 58 E C -0.345 176.338 176.600 0.139 0.000 1.150 58 E CA -0.543 55.994 56.400 0.227 0.000 0.926 58 E CB 0.630 30.394 29.700 0.106 0.000 1.074 58 E HN 0.254 nan 8.360 nan 0.000 0.449 59 N N -1.379 117.399 118.700 0.129 0.000 2.831 59 N HA 0.005 4.745 4.740 -0.000 0.000 0.276 59 N C 0.217 175.775 175.510 0.079 0.000 1.416 59 N CA -0.645 52.460 53.050 0.091 0.000 0.799 59 N CB 0.909 39.453 38.487 0.096 0.000 1.554 59 N HN 0.315 nan 8.380 nan 0.000 0.541 60 S N -0.788 114.954 115.700 0.071 0.000 2.462 60 S HA -0.110 4.360 4.470 -0.000 0.000 0.243 60 S C 0.337 174.992 174.600 0.092 0.000 1.003 60 S CA 1.243 59.489 58.200 0.077 0.000 0.970 60 S CB -0.702 62.534 63.200 0.060 0.000 0.762 60 S HN 0.551 nan 8.310 nan 0.000 0.510 61 N N 1.803 120.552 118.700 0.082 0.000 2.254 61 N HA 0.104 4.844 4.740 -0.000 0.000 0.190 61 N C 0.359 175.910 175.510 0.068 0.000 1.107 61 N CA 0.382 53.480 53.050 0.080 0.000 0.869 61 N CB 0.252 38.779 38.487 0.066 0.000 0.983 61 N HN 0.747 nan 8.380 nan 0.000 0.487 62 N N 0.222 118.960 118.700 0.063 0.000 2.387 62 N HA 0.049 4.789 4.740 -0.000 0.000 0.259 62 N C -0.460 175.043 175.510 -0.012 0.000 1.369 62 N CA -0.190 52.876 53.050 0.028 0.000 0.867 62 N CB -0.423 38.100 38.487 0.061 0.000 1.341 62 N HN -0.033 nan 8.380 nan 0.000 0.495 63 L N 0.585 121.805 121.223 -0.005 0.000 2.573 63 L HA 0.161 4.501 4.340 -0.000 0.000 0.290 63 L C 1.627 178.438 176.870 -0.099 0.000 1.247 63 L CA 1.508 56.327 54.840 -0.035 0.000 0.876 63 L CB -0.041 42.017 42.059 -0.002 0.000 1.123 63 L HN 0.512 nan 8.230 nan 0.000 0.505 64 G N 1.358 110.106 108.800 -0.087 0.000 2.199 64 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 64 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 64 G C 0.864 175.679 174.900 -0.141 0.000 0.982 64 G CA 0.538 45.592 45.100 -0.076 0.000 0.632 64 G HN 0.647 nan 8.290 nan 0.000 0.529 65 T N 1.303 115.723 114.554 -0.223 0.000 2.759 65 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 65 T C 2.657 177.074 174.700 -0.472 0.000 1.042 65 T CA 2.599 64.487 62.100 -0.353 0.000 1.140 65 T CB -0.326 68.300 68.868 -0.402 0.000 0.864 65 T HN 1.233 nan 8.240 nan 0.000 0.455 66 S N 0.055 115.465 115.700 -0.484 0.000 2.562 66 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 66 S C 1.671 176.199 174.600 -0.121 0.000 0.975 66 S CA 0.359 58.336 58.200 -0.371 0.000 0.918 66 S CB -0.534 62.516 63.200 -0.250 0.000 0.772 66 S HN 0.748 nan 8.310 nan 0.000 0.531 67 H N 0.711 119.649 119.070 -0.220 0.000 2.329 67 H HA 0.213 4.768 4.556 -0.000 0.000 0.306 67 H C 2.148 177.394 175.328 -0.137 0.000 1.062 67 H CA 0.879 56.827 56.048 -0.167 0.000 1.364 67 H CB -0.131 29.547 29.762 -0.140 0.000 1.409 67 H HN 0.297 nan 8.280 nan 0.000 0.519 68 L N 1.198 122.301 121.223 -0.199 0.000 2.042 68 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 68 L C 2.566 179.331 176.870 -0.175 0.000 1.076 68 L CA 1.030 55.711 54.840 -0.265 0.000 0.749 68 L CB -0.428 41.477 42.059 -0.256 0.000 0.893 68 L HN 0.465 nan 8.230 nan 0.000 0.432 69 L N -0.046 121.078 121.223 -0.166 0.000 2.046 69 L HA -0.286 4.054 4.340 -0.000 0.000 0.208 69 L C 2.726 179.621 176.870 0.041 0.000 1.077 69 L CA 1.575 56.367 54.840 -0.080 0.000 0.747 69 L CB -0.368 41.633 42.059 -0.098 0.000 0.896 69 L HN 0.340 nan 8.230 nan 0.000 0.432 70 R N 0.125 120.630 120.500 0.008 0.000 2.127 70 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 70 R C 1.752 178.043 176.300 -0.015 0.000 1.134 70 R CA 1.287 57.381 56.100 -0.010 0.000 0.975 70 R CB -0.138 30.164 30.300 0.004 0.000 0.865 70 R HN 0.453 nan 8.270 nan 0.000 0.447 71 L N -0.362 120.845 121.223 -0.027 0.000 2.653 71 L HA 0.323 4.663 4.340 -0.000 0.000 0.231 71 L C 1.038 177.905 176.870 -0.005 0.000 1.153 71 L CA -0.042 54.778 54.840 -0.033 0.000 0.933 71 L CB 0.652 42.657 42.059 -0.089 0.000 1.175 71 L HN 0.123 nan 8.230 nan 0.000 0.473 72 A N -0.212 122.635 122.820 0.046 0.000 2.545 72 A HA 0.142 4.462 4.320 -0.000 0.000 0.277 72 A C 1.877 179.539 177.584 0.130 0.000 1.301 72 A CA 0.340 52.434 52.037 0.094 0.000 0.935 72 A CB -0.126 18.975 19.000 0.168 0.000 1.093 72 A HN 0.326 nan 8.150 nan 0.000 0.519 73 S N 0.022 115.792 115.700 0.117 0.000 2.547 73 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 73 S C 1.262 175.910 174.600 0.080 0.000 0.980 73 S CA 1.261 59.559 58.200 0.164 0.000 0.941 73 S CB -0.424 62.871 63.200 0.158 0.000 0.763 73 S HN 1.010 nan 8.310 nan 0.000 0.532 74 S N 0.250 115.970 115.700 0.033 0.000 2.855 74 S HA 0.462 4.932 4.470 -0.000 0.000 0.249 74 S C 0.183 174.782 174.600 -0.003 0.000 1.033 74 S CA -0.851 57.343 58.200 -0.010 0.000 1.038 74 S CB -0.336 62.834 63.200 -0.051 0.000 0.960 74 S HN 0.409 nan 8.310 nan 0.000 0.548 75 L N 2.273 123.501 121.223 0.008 0.000 2.479 75 L HA 0.409 4.749 4.340 -0.000 0.000 0.248 75 L C 1.139 177.991 176.870 -0.030 0.000 1.205 75 L CA -0.539 54.301 54.840 -0.000 0.000 0.817 75 L CB 0.292 42.355 42.059 0.007 0.000 1.162 75 L HN 0.388 nan 8.230 nan 0.000 0.486 76 T N -1.612 112.925 114.554 -0.029 0.000 2.901 76 T HA 0.273 4.623 4.350 -0.000 0.000 0.301 76 T C 0.176 174.827 174.700 -0.083 0.000 1.012 76 T CA -0.616 61.471 62.100 -0.021 0.000 1.135 76 T CB 0.791 69.677 68.868 0.030 0.000 0.936 76 T HN 0.782 nan 8.240 nan 0.000 0.539 77 T N 1.310 115.833 114.554 -0.051 0.000 2.893 77 T HA 0.470 4.819 4.350 -0.000 0.000 0.279 77 T C 1.103 175.779 174.700 -0.041 0.000 0.991 77 T CA -0.977 61.074 62.100 -0.081 0.000 0.950 77 T CB 1.114 69.951 68.868 -0.052 0.000 1.223 77 T HN 0.578 nan 8.240 nan 0.000 0.585 78 K N -0.346 120.028 120.400 -0.044 0.000 2.167 78 K HA 0.179 4.499 4.320 -0.000 0.000 0.203 78 K C 2.057 178.654 176.600 -0.005 0.000 1.052 78 K CA 0.924 57.198 56.287 -0.021 0.000 0.956 78 K CB -0.308 32.178 32.500 -0.023 0.000 0.735 78 K HN 0.756 nan 8.250 nan 0.000 0.451 79 G N -0.523 108.271 108.800 -0.010 0.000 3.126 79 G HA2 0.379 4.338 3.960 -0.000 0.000 0.224 79 G HA3 0.379 4.338 3.960 -0.000 0.000 0.224 79 G C -0.360 174.549 174.900 0.014 0.000 1.142 79 G CA 0.162 45.254 45.100 -0.013 0.000 0.759 79 G HN 0.231 nan 8.290 nan 0.000 0.550 80 A N 0.327 123.180 122.820 0.055 0.000 2.500 80 A HA 0.624 4.944 4.320 -0.000 0.000 0.291 80 A C -0.047 177.605 177.584 0.114 0.000 1.048 80 A CA -0.071 52.044 52.037 0.130 0.000 0.791 80 A CB 0.520 19.678 19.000 0.264 0.000 1.309 80 A HN 0.803 nan 8.150 nan 0.000 0.397 81 S N 1.536 117.313 115.700 0.128 0.000 2.614 81 S HA 0.442 4.912 4.470 -0.000 0.000 0.265 81 S C 1.414 176.086 174.600 0.119 0.000 1.303 81 S CA 0.509 58.781 58.200 0.120 0.000 1.000 81 S CB 1.371 64.660 63.200 0.149 0.000 0.935 81 S HN 1.495 nan 8.310 nan 0.000 0.551 82 S N 0.682 116.446 115.700 0.106 0.000 2.359 82 S HA -0.191 4.279 4.470 -0.000 0.000 0.222 82 S C 1.483 176.133 174.600 0.083 0.000 1.038 82 S CA 1.849 60.095 58.200 0.076 0.000 1.051 82 S CB -1.033 62.224 63.200 0.094 0.000 0.944 82 S HN 0.733 nan 8.310 nan 0.000 0.433 83 F N 2.144 122.101 119.950 0.012 0.000 2.120 83 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 83 F C 2.325 178.124 175.800 -0.001 0.000 1.095 83 F CA 2.342 60.346 58.000 0.005 0.000 1.249 83 F CB -0.348 38.664 39.000 0.020 0.000 0.995 83 F HN 0.193 nan 8.300 nan 0.000 0.480 84 K N 0.485 121.000 120.400 0.193 0.000 2.057 84 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 84 K C 2.159 178.706 176.600 -0.089 0.000 1.050 84 K CA 1.760 58.117 56.287 0.117 0.000 0.935 84 K CB -0.310 32.350 32.500 0.267 0.000 0.715 84 K HN 0.390 nan 8.250 nan 0.000 0.439 85 I N 0.794 121.263 120.570 -0.168 0.000 2.163 85 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 85 I C 2.165 177.942 176.117 -0.566 0.000 1.085 85 I CA 1.581 62.533 61.300 -0.581 0.000 1.347 85 I CB -0.380 37.426 38.000 -0.325 0.000 1.044 85 I HN 0.258 nan 8.210 nan 0.000 0.408 86 T N 0.390 114.728 114.554 -0.359 0.000 2.643 86 T HA -0.148 4.202 4.350 -0.000 0.000 0.264 86 T C 2.053 176.542 174.700 -0.352 0.000 1.045 86 T CA 1.097 63.002 62.100 -0.324 0.000 1.155 86 T CB -0.175 68.535 68.868 -0.263 0.000 0.863 86 T HN 0.161 nan 8.240 nan 0.000 0.420 87 R N 0.855 121.079 120.500 -0.461 0.000 2.096 87 R HA 0.059 4.399 4.340 -0.000 0.000 0.235 87 R C 2.770 178.943 176.300 -0.212 0.000 1.127 87 R CA 1.350 57.213 56.100 -0.394 0.000 0.968 87 R CB -1.419 28.517 30.300 -0.607 0.000 0.861 87 R HN 0.523 nan 8.270 nan 0.000 0.440 88 G N 1.009 109.699 108.800 -0.183 0.000 2.404 88 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 88 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 88 G C 1.612 176.501 174.900 -0.018 0.000 1.174 88 G CA 0.344 45.459 45.100 0.026 0.000 0.780 88 G HN 0.208 nan 8.290 nan 0.000 0.537 89 I N 1.490 121.899 120.570 -0.268 0.000 2.252 89 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 89 I C 2.794 178.852 176.117 -0.099 0.000 1.102 89 I CA 1.522 62.711 61.300 -0.185 0.000 1.385 89 I CB -0.393 37.413 38.000 -0.323 0.000 1.064 89 I HN 0.449 nan 8.210 nan 0.000 0.414 90 E N 1.703 121.827 120.200 -0.126 0.000 2.358 90 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 90 E C 2.091 178.661 176.600 -0.051 0.000 1.010 90 E CA 0.840 57.191 56.400 -0.083 0.000 0.856 90 E CB -0.154 29.491 29.700 -0.092 0.000 0.795 90 E HN 0.420 nan 8.360 nan 0.000 0.504 91 A N 1.924 124.719 122.820 -0.043 0.000 2.015 91 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 91 A C 2.340 179.926 177.584 0.004 0.000 1.163 91 A CA 1.424 53.452 52.037 -0.014 0.000 0.646 91 A CB -0.411 18.590 19.000 0.002 0.000 0.806 91 A HN 0.285 nan 8.150 nan 0.000 0.448 92 V N -4.567 115.354 119.914 0.011 0.000 3.578 92 V HA 0.558 4.678 4.120 -0.000 0.000 0.290 92 V C 1.173 177.272 176.094 0.009 0.000 1.376 92 V CA 0.421 62.732 62.300 0.018 0.000 1.083 92 V CB -0.787 31.058 31.823 0.036 0.000 0.911 92 V HN 1.381 nan 8.190 nan 0.000 0.433 93 G N 0.084 108.881 108.800 -0.005 0.000 2.198 93 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.257 93 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.257 93 G C 0.488 175.384 174.900 -0.007 0.000 1.042 93 G CA 0.237 45.331 45.100 -0.009 0.000 0.791 93 G HN 1.354 nan 8.290 nan 0.000 0.502 94 G N -0.614 108.181 108.800 -0.008 0.000 2.522 94 G HA2 0.756 4.716 3.960 -0.000 0.000 0.304 94 G HA3 0.756 4.716 3.960 -0.000 0.000 0.304 94 G C 0.035 174.922 174.900 -0.022 0.000 1.210 94 G CA -0.163 44.936 45.100 -0.003 0.000 0.960 94 G HN 0.937 nan 8.290 nan 0.000 0.497 95 K N -1.348 119.043 120.400 -0.015 0.000 2.395 95 K HA 0.727 5.047 4.320 -0.000 0.000 0.247 95 K C -1.812 174.774 176.600 -0.024 0.000 0.973 95 K CA -1.049 55.221 56.287 -0.028 0.000 0.828 95 K CB 2.417 34.904 32.500 -0.021 0.000 1.272 95 K HN 0.384 nan 8.250 nan 0.000 0.439 96 L N 0.685 121.885 121.223 -0.037 0.000 2.372 96 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 96 L C -1.510 175.342 176.870 -0.029 0.000 0.988 96 L CA 0.095 54.922 54.840 -0.021 0.000 0.833 96 L CB 1.917 43.957 42.059 -0.032 0.000 1.236 96 L HN 0.767 nan 8.230 nan 0.000 0.410 97 S N 3.174 118.851 115.700 -0.038 0.000 2.536 97 S HA 0.805 5.275 4.470 -0.000 0.000 0.298 97 S C -1.266 173.239 174.600 -0.157 0.000 1.083 97 S CA -0.522 57.631 58.200 -0.078 0.000 0.995 97 S CB 2.146 65.305 63.200 -0.069 0.000 1.058 97 S HN 0.714 nan 8.310 nan 0.000 0.488 98 V N 2.955 122.740 119.914 -0.216 0.000 2.483 98 V HA 0.762 4.882 4.120 -0.000 0.000 0.297 98 V C -0.797 175.140 176.094 -0.262 0.000 1.027 98 V CA -0.014 62.055 62.300 -0.386 0.000 0.855 98 V CB 1.471 32.853 31.823 -0.735 0.000 0.995 98 V HN 0.808 nan 8.190 nan 0.000 0.424 99 T N 5.424 119.822 114.554 -0.259 0.000 2.823 99 T HA 0.659 5.009 4.350 -0.000 0.000 0.279 99 T C -0.298 174.318 174.700 -0.139 0.000 0.998 99 T CA -0.328 61.676 62.100 -0.159 0.000 0.994 99 T CB 1.547 70.345 68.868 -0.116 0.000 0.960 99 T HN 0.817 nan 8.240 nan 0.000 0.448 100 S N 1.566 117.203 115.700 -0.105 0.000 2.542 100 S HA 0.858 5.328 4.470 -0.000 0.000 0.293 100 S C 0.087 174.646 174.600 -0.067 0.000 1.089 100 S CA -0.887 57.261 58.200 -0.087 0.000 0.961 100 S CB 1.966 65.095 63.200 -0.118 0.000 1.062 100 S HN 0.948 nan 8.310 nan 0.000 0.483 101 T N -0.822 113.712 114.554 -0.033 0.000 2.693 101 T HA 0.507 4.857 4.350 -0.000 0.000 0.278 101 T C 0.616 175.285 174.700 -0.052 0.000 0.994 101 T CA -0.890 61.200 62.100 -0.018 0.000 1.033 101 T CB 1.061 69.960 68.868 0.053 0.000 1.342 101 T HN 0.374 nan 8.240 nan 0.000 0.538 102 R N 0.131 120.589 120.500 -0.071 0.000 2.237 102 R HA 0.051 4.391 4.340 -0.000 0.000 0.219 102 R C 1.812 178.013 176.300 -0.166 0.000 1.080 102 R CA 1.350 57.337 56.100 -0.189 0.000 0.995 102 R CB 0.014 30.090 30.300 -0.375 0.000 0.875 102 R HN 0.707 nan 8.270 nan 0.000 0.462 103 E N -0.855 119.327 120.200 -0.031 0.000 2.290 103 E HA 0.067 4.417 4.350 -0.000 0.000 0.199 103 E C -0.051 176.650 176.600 0.167 0.000 0.912 103 E CA 0.262 56.684 56.400 0.037 0.000 0.924 103 E CB 0.443 30.197 29.700 0.090 0.000 0.901 103 E HN 0.350 nan 8.360 nan 0.000 0.487 104 N N 0.513 119.290 118.700 0.128 0.000 2.328 104 N HA 0.458 5.197 4.740 -0.000 0.000 0.299 104 N C -0.876 174.682 175.510 0.079 0.000 1.179 104 N CA -0.498 52.633 53.050 0.135 0.000 0.793 104 N CB 2.042 40.632 38.487 0.171 0.000 1.366 104 N HN -0.166 nan 8.380 nan 0.000 0.493 105 M N 1.113 120.742 119.600 0.048 0.000 2.537 105 M HA 0.669 5.149 4.480 -0.000 0.000 0.324 105 M C -0.929 175.323 176.300 -0.080 0.000 1.187 105 M CA -0.783 54.505 55.300 -0.020 0.000 0.993 105 M CB 1.982 34.610 32.600 0.046 0.000 1.666 105 M HN 0.643 nan 8.290 nan 0.000 0.461 106 A N 2.216 124.900 122.820 -0.227 0.000 2.530 106 A HA 0.595 4.915 4.320 -0.000 0.000 0.279 106 A C -1.891 175.449 177.584 -0.408 0.000 1.109 106 A CA -0.561 51.217 52.037 -0.433 0.000 0.763 106 A CB 0.442 18.989 19.000 -0.754 0.000 1.257 106 A HN 0.713 nan 8.150 nan 0.000 0.424 107 Y N 1.535 121.649 120.300 -0.310 0.000 2.486 107 Y HA 0.438 4.988 4.550 -0.000 0.000 0.348 107 Y C 1.047 176.815 175.900 -0.220 0.000 1.000 107 Y CA 0.482 58.471 58.100 -0.184 0.000 1.253 107 Y CB 1.234 39.642 38.460 -0.086 0.000 1.140 107 Y HN 0.527 nan 8.280 nan 0.000 0.526 108 T N 3.858 118.361 114.554 -0.086 0.000 2.823 108 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 108 T C -0.996 173.700 174.700 -0.005 0.000 0.998 108 T CA -0.579 61.478 62.100 -0.071 0.000 0.994 108 T CB 1.272 70.076 68.868 -0.108 0.000 0.960 108 T HN 0.344 nan 8.240 nan 0.000 0.448 109 V N 3.271 123.196 119.914 0.018 0.000 2.789 109 V HA 0.727 4.847 4.120 -0.000 0.000 0.311 109 V C -0.899 175.215 176.094 0.032 0.000 1.073 109 V CA -0.655 61.664 62.300 0.031 0.000 0.921 109 V CB 2.067 33.921 31.823 0.052 0.000 1.009 109 V HN 0.981 nan 8.190 nan 0.000 0.426 110 E N 5.179 125.396 120.200 0.028 0.000 2.366 110 E HA 0.793 5.143 4.350 -0.000 0.000 0.278 110 E C -1.169 175.448 176.600 0.028 0.000 0.923 110 E CA -0.457 55.961 56.400 0.030 0.000 0.761 110 E CB 2.280 31.995 29.700 0.026 0.000 1.231 110 E HN 1.047 nan 8.360 nan 0.000 0.443 111 C N 0.515 119.834 119.300 0.031 0.000 3.167 111 C HA 0.475 4.935 4.460 -0.000 0.000 0.348 111 C C -0.952 174.056 174.990 0.030 0.000 1.394 111 C CA -1.205 57.831 59.018 0.030 0.000 1.204 111 C CB -0.660 27.103 27.740 0.037 0.000 1.467 111 C HN 0.837 nan 8.230 nan 0.000 0.446 112 L N 1.341 122.580 121.223 0.028 0.000 2.452 112 L HA 0.428 4.768 4.340 -0.000 0.000 0.267 112 L C 2.064 178.953 176.870 0.031 0.000 1.188 112 L CA -0.278 54.579 54.840 0.028 0.000 0.821 112 L CB 0.118 42.191 42.059 0.025 0.000 1.102 112 L HN 0.878 nan 8.230 nan 0.000 0.470 113 R N 0.771 121.291 120.500 0.033 0.000 2.162 113 R HA -0.233 4.107 4.340 -0.000 0.000 0.245 113 R C 1.284 177.602 176.300 0.030 0.000 1.129 113 R CA 2.442 58.563 56.100 0.035 0.000 0.940 113 R CB -0.175 30.150 30.300 0.042 0.000 0.875 113 R HN 0.740 nan 8.270 nan 0.000 0.437 114 D N -0.152 120.264 120.400 0.027 0.000 2.403 114 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 114 D C 0.355 176.667 176.300 0.019 0.000 0.995 114 D CA 0.934 54.947 54.000 0.022 0.000 0.928 114 D CB -0.020 40.791 40.800 0.019 0.000 0.887 114 D HN 0.357 nan 8.370 nan 0.000 0.529 115 D N -0.341 120.072 120.400 0.023 0.000 2.469 115 D HA -0.009 4.631 4.640 -0.000 0.000 0.213 115 D C 2.232 178.547 176.300 0.025 0.000 1.135 115 D CA 0.092 54.107 54.000 0.025 0.000 0.834 115 D CB 1.167 41.987 40.800 0.034 0.000 1.009 115 D HN 0.111 nan 8.370 nan 0.000 0.507 116 V N -0.658 119.268 119.914 0.021 0.000 2.380 116 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 116 V C 1.734 177.825 176.094 -0.005 0.000 1.063 116 V CA 1.689 63.999 62.300 0.017 0.000 1.055 116 V CB -0.483 31.350 31.823 0.017 0.000 0.657 116 V HN -0.133 nan 8.190 nan 0.000 0.455 117 D N 1.077 121.466 120.400 -0.019 0.000 2.106 117 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 117 D C 2.047 178.289 176.300 -0.097 0.000 0.997 117 D CA 2.365 56.333 54.000 -0.053 0.000 0.834 117 D CB -0.380 40.392 40.800 -0.047 0.000 0.956 117 D HN 0.587 nan 8.370 nan 0.000 0.448 118 I N -0.072 120.451 120.570 -0.077 0.000 2.179 118 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 118 I C 2.239 178.315 176.117 -0.067 0.000 1.088 118 I CA 0.702 61.920 61.300 -0.135 0.000 1.357 118 I CB -0.246 37.741 38.000 -0.021 0.000 1.051 118 I HN -0.039 nan 8.210 nan 0.000 0.409 119 L N -0.469 120.801 121.223 0.079 0.000 2.093 119 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 119 L C 2.547 179.473 176.870 0.093 0.000 1.085 119 L CA 1.439 56.384 54.840 0.175 0.000 0.755 119 L CB -0.541 41.596 42.059 0.130 0.000 0.904 119 L HN 0.257 nan 8.230 nan 0.000 0.435 120 M N -0.034 119.565 119.600 -0.002 0.000 2.080 120 M HA -0.260 4.220 4.480 -0.000 0.000 0.260 120 M C 2.245 178.479 176.300 -0.110 0.000 1.068 120 M CA 1.940 57.213 55.300 -0.045 0.000 1.109 120 M CB -0.357 32.201 32.600 -0.070 0.000 1.342 120 M HN 0.307 nan 8.290 nan 0.000 0.405 121 E N -0.807 119.272 120.200 -0.201 0.000 2.058 121 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 121 E C 1.900 178.380 176.600 -0.201 0.000 0.997 121 E CA 1.836 58.050 56.400 -0.309 0.000 0.801 121 E CB -0.431 29.008 29.700 -0.434 0.000 0.746 121 E HN 0.658 nan 8.360 nan 0.000 0.450 122 F N 0.133 120.027 119.950 -0.094 0.000 2.102 122 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 122 F C 2.344 178.103 175.800 -0.067 0.000 1.105 122 F CA 0.510 58.468 58.000 -0.069 0.000 1.239 122 F CB -0.205 38.768 39.000 -0.046 0.000 0.991 122 F HN 0.178 nan 8.300 nan 0.000 0.474 123 L N 0.553 121.863 121.223 0.144 0.000 2.013 123 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 123 L C 2.007 178.863 176.870 -0.023 0.000 1.073 123 L CA 1.803 56.676 54.840 0.055 0.000 0.753 123 L CB -0.863 41.220 42.059 0.041 0.000 0.890 123 L HN 0.121 nan 8.230 nan 0.000 0.432 124 L N -0.567 120.616 121.223 -0.067 0.000 2.093 124 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 124 L C 2.398 179.221 176.870 -0.079 0.000 1.085 124 L CA 1.036 55.818 54.840 -0.097 0.000 0.755 124 L CB -0.750 41.187 42.059 -0.202 0.000 0.904 124 L HN 0.398 nan 8.230 nan 0.000 0.435 125 N N -0.252 118.406 118.700 -0.070 0.000 2.120 125 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 125 N C 1.863 177.341 175.510 -0.054 0.000 1.024 125 N CA 1.329 54.349 53.050 -0.049 0.000 0.852 125 N CB -0.095 38.388 38.487 -0.007 0.000 1.003 125 N HN 0.128 nan 8.380 nan 0.000 0.424 126 V N 1.228 121.120 119.914 -0.038 0.000 2.307 126 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 126 V C 2.425 178.444 176.094 -0.124 0.000 1.045 126 V CA 2.153 64.416 62.300 -0.061 0.000 1.024 126 V CB -0.973 30.851 31.823 0.001 0.000 0.651 126 V HN 0.497 nan 8.190 nan 0.000 0.449 127 T N -2.222 112.237 114.554 -0.158 0.000 3.023 127 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 127 T C 1.425 176.146 174.700 0.036 0.000 1.093 127 T CA 1.446 63.476 62.100 -0.117 0.000 1.129 127 T CB -0.221 68.522 68.868 -0.209 0.000 0.899 127 T HN 0.614 nan 8.240 nan 0.000 0.491 128 T N -2.470 112.075 114.554 -0.015 0.000 3.058 128 T HA 0.668 5.018 4.350 -0.000 0.000 0.278 128 T C 0.721 175.408 174.700 -0.022 0.000 0.974 128 T CA 0.048 62.157 62.100 0.015 0.000 0.893 128 T CB 0.349 69.246 68.868 0.050 0.000 1.138 128 T HN 0.421 nan 8.240 nan 0.000 0.529 129 A N 1.742 124.518 122.820 -0.072 0.000 3.106 129 A HA 0.663 4.982 4.320 -0.000 0.000 0.227 129 A C -3.239 174.240 177.584 -0.175 0.000 0.920 129 A CA -1.000 50.984 52.037 -0.088 0.000 1.088 129 A CB 0.456 19.424 19.000 -0.054 0.000 1.233 129 A HN 0.321 nan 8.150 nan 0.000 0.503 130 P HA 0.304 nan 4.420 nan 0.000 0.279 130 P C 0.376 177.315 177.300 -0.601 0.000 1.239 130 P CA 0.103 62.826 63.100 -0.629 0.000 0.789 130 P CB 1.086 32.077 31.700 -1.182 0.000 0.933 131 E N 1.722 121.626 120.200 -0.495 0.000 2.364 131 E HA 0.111 4.460 4.350 -0.000 0.000 0.196 131 E C -0.150 176.307 176.600 -0.238 0.000 0.990 131 E CA -0.031 56.236 56.400 -0.221 0.000 0.886 131 E CB -0.256 29.373 29.700 -0.119 0.000 0.866 131 E HN 0.428 nan 8.360 nan 0.000 0.493 132 F N 1.908 121.725 119.950 -0.222 0.000 2.829 132 F HA -0.269 4.257 4.527 -0.000 0.000 0.237 132 F C 0.179 175.797 175.800 -0.304 0.000 1.017 132 F CA -0.167 57.636 58.000 -0.329 0.000 0.882 132 F CB -1.456 37.190 39.000 -0.591 0.000 0.795 132 F HN -0.039 nan 8.300 nan 0.000 0.848 133 R N 1.148 121.503 120.500 -0.241 0.000 2.522 133 R HA 0.047 4.387 4.340 -0.000 0.000 0.284 133 R C 1.653 177.549 176.300 -0.672 0.000 1.032 133 R CA 0.039 55.787 56.100 -0.588 0.000 1.049 133 R CB 0.434 30.206 30.300 -0.880 0.000 0.956 133 R HN 0.514 nan 8.270 nan 0.000 0.422 134 R N 3.001 123.107 120.500 -0.657 0.000 2.134 134 R HA -0.229 4.111 4.340 -0.000 0.000 0.248 134 R C 1.373 177.544 176.300 -0.215 0.000 1.143 134 R CA 2.601 58.502 56.100 -0.331 0.000 0.957 134 R CB -0.192 30.029 30.300 -0.130 0.000 0.867 134 R HN 0.839 nan 8.270 nan 0.000 0.441 135 W N 0.146 121.463 121.300 0.030 0.000 2.476 135 W HA 0.168 4.828 4.660 -0.000 0.000 0.281 135 W C 1.369 177.899 176.519 0.018 0.000 1.230 135 W CA 0.531 57.888 57.345 0.019 0.000 1.287 135 W CB -0.274 29.196 29.460 0.017 0.000 1.108 135 W HN 0.050 nan 8.180 nan 0.000 0.567 136 E N 1.029 121.136 120.200 -0.156 0.000 2.204 136 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 136 E C 2.332 178.921 176.600 -0.018 0.000 0.989 136 E CA 1.701 58.097 56.400 -0.006 0.000 0.824 136 E CB -0.187 29.468 29.700 -0.074 0.000 0.756 136 E HN 0.345 nan 8.360 nan 0.000 0.477 137 V N -1.066 118.805 119.914 -0.072 0.000 3.052 137 V HA 0.150 4.270 4.120 -0.000 0.000 0.254 137 V C 2.022 178.092 176.094 -0.040 0.000 1.100 137 V CA 1.189 63.453 62.300 -0.060 0.000 1.112 137 V CB 0.222 31.987 31.823 -0.096 0.000 0.738 137 V HN 0.153 nan 8.190 nan 0.000 0.469 138 A N 1.037 123.856 122.820 -0.002 0.000 1.873 138 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 138 A C 2.465 180.062 177.584 0.023 0.000 1.186 138 A CA 1.958 54.007 52.037 0.020 0.000 0.616 138 A CB -1.128 17.912 19.000 0.066 0.000 0.823 138 A HN 1.069 nan 8.150 nan 0.000 0.442 139 A N -0.991 121.858 122.820 0.048 0.000 2.121 139 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 139 A C 2.043 179.634 177.584 0.012 0.000 1.154 139 A CA 1.232 53.294 52.037 0.042 0.000 0.679 139 A CB -0.381 18.662 19.000 0.072 0.000 0.795 139 A HN 0.504 nan 8.150 nan 0.000 0.458 140 L N -1.136 120.083 121.223 -0.008 0.000 2.298 140 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 140 L C 2.476 179.310 176.870 -0.060 0.000 1.084 140 L CA 0.480 55.300 54.840 -0.033 0.000 0.816 140 L CB -0.336 41.696 42.059 -0.045 0.000 0.967 140 L HN 0.451 nan 8.230 nan 0.000 0.460 141 Q N 0.496 120.259 119.800 -0.062 0.000 2.062 141 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 141 Q C -0.450 175.507 176.000 -0.072 0.000 0.996 141 Q CA 1.807 57.562 55.803 -0.080 0.000 0.859 141 Q CB -1.984 26.716 28.738 -0.064 0.000 0.920 141 Q HN 0.433 nan 8.270 nan 0.000 0.415 142 P HA -0.165 nan 4.420 nan 0.000 0.218 142 P C 1.367 178.643 177.300 -0.041 0.000 1.146 142 P CA 1.231 64.310 63.100 -0.034 0.000 0.820 142 P CB -0.110 31.579 31.700 -0.019 0.000 0.778 143 Q N -1.056 118.711 119.800 -0.056 0.000 2.224 143 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 143 Q C 2.131 178.086 176.000 -0.074 0.000 0.970 143 Q CA 1.012 56.782 55.803 -0.056 0.000 0.865 143 Q CB -0.717 27.983 28.738 -0.064 0.000 0.922 143 Q HN 0.369 nan 8.270 nan 0.000 0.445 144 L N -0.162 120.983 121.223 -0.129 0.000 2.079 144 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 144 L C 2.643 179.521 176.870 0.013 0.000 1.081 144 L CA 1.360 56.101 54.840 -0.165 0.000 0.752 144 L CB -0.319 41.616 42.059 -0.207 0.000 0.896 144 L HN 0.127 nan 8.230 nan 0.000 0.433 145 R N 0.463 120.958 120.500 -0.009 0.000 2.057 145 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 145 R C 2.312 178.614 176.300 0.005 0.000 1.136 145 R CA 1.396 57.498 56.100 0.003 0.000 0.952 145 R CB -0.245 30.048 30.300 -0.011 0.000 0.848 145 R HN 0.167 nan 8.270 nan 0.000 0.430 146 I N 0.802 121.372 120.570 -0.001 0.000 2.163 146 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 146 I C 1.992 178.118 176.117 0.015 0.000 1.085 146 I CA 1.891 63.191 61.300 -0.000 0.000 1.347 146 I CB -0.364 37.635 38.000 -0.003 0.000 1.044 146 I HN 0.315 nan 8.210 nan 0.000 0.408 147 D N 0.639 121.071 120.400 0.053 0.000 2.116 147 D HA -0.265 4.375 4.640 -0.000 0.000 0.193 147 D C 2.194 178.545 176.300 0.085 0.000 0.998 147 D CA 1.558 55.628 54.000 0.116 0.000 0.836 147 D CB 0.003 40.942 40.800 0.231 0.000 0.951 147 D HN 0.130 nan 8.370 nan 0.000 0.449 148 K N -0.262 120.191 120.400 0.087 0.000 2.001 148 K HA -0.110 4.209 4.320 -0.000 0.000 0.208 148 K C 2.091 178.580 176.600 -0.185 0.000 1.048 148 K CA 1.205 57.424 56.287 -0.112 0.000 0.932 148 K CB -0.260 32.247 32.500 0.012 0.000 0.715 148 K HN 0.119 nan 8.250 nan 0.000 0.437 149 A N 0.738 123.502 122.820 -0.094 0.000 1.903 149 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 149 A C 2.265 179.789 177.584 -0.101 0.000 1.191 149 A CA 2.125 54.105 52.037 -0.095 0.000 0.638 149 A CB -0.929 18.038 19.000 -0.056 0.000 0.823 149 A HN 0.210 nan 8.150 nan 0.000 0.451 150 V N -0.488 119.381 119.914 -0.075 0.000 2.343 150 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 150 V C 3.021 179.057 176.094 -0.095 0.000 1.051 150 V CA 1.976 64.239 62.300 -0.061 0.000 1.036 150 V CB -1.225 30.584 31.823 -0.024 0.000 0.654 150 V HN 0.665 nan 8.190 nan 0.000 0.451 151 A N -0.256 122.463 122.820 -0.169 0.000 1.855 151 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 151 A C 1.969 179.408 177.584 -0.240 0.000 1.191 151 A CA 1.526 53.417 52.037 -0.244 0.000 0.613 151 A CB -0.668 17.993 19.000 -0.565 0.000 0.829 151 A HN 0.418 nan 8.150 nan 0.000 0.442 152 L N 0.333 121.374 121.223 -0.303 0.000 2.651 152 L HA -0.143 4.197 4.340 -0.000 0.000 0.236 152 L C 2.275 179.060 176.870 -0.141 0.000 1.173 152 L CA 1.220 55.925 54.840 -0.226 0.000 0.843 152 L CB -0.691 41.204 42.059 -0.272 0.000 0.964 152 L HN 0.476 nan 8.230 nan 0.000 0.454 153 Q N -0.597 119.135 119.800 -0.113 0.000 2.369 153 Q HA -0.029 4.311 4.340 -0.000 0.000 0.206 153 Q C 0.031 175.996 176.000 -0.058 0.000 0.963 153 Q CA 0.405 56.164 55.803 -0.073 0.000 0.894 153 Q CB 0.011 28.717 28.738 -0.054 0.000 0.965 153 Q HN 0.667 nan 8.270 nan 0.000 0.475 154 N N 0.850 119.514 118.700 -0.060 0.000 2.426 154 N HA 0.111 4.851 4.740 -0.000 0.000 0.275 154 N C -2.358 173.105 175.510 -0.079 0.000 1.019 154 N CA -1.540 51.480 53.050 -0.050 0.000 0.941 154 N CB 1.374 39.847 38.487 -0.023 0.000 1.123 154 N HN -0.141 nan 8.380 nan 0.000 0.486 155 P HA -0.158 nan 4.420 nan 0.000 0.219 155 P C 0.865 178.077 177.300 -0.147 0.000 1.146 155 P CA 1.334 64.277 63.100 -0.262 0.000 0.808 155 P CB 0.332 31.591 31.700 -0.736 0.000 0.779 156 Q N -0.513 119.246 119.800 -0.067 0.000 2.119 156 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 156 Q C 2.278 178.325 176.000 0.078 0.000 0.972 156 Q CA 1.732 57.572 55.803 0.062 0.000 0.847 156 Q CB -1.323 27.401 28.738 -0.025 0.000 0.903 156 Q HN 0.178 nan 8.270 nan 0.000 0.433 157 A N 0.359 123.210 122.820 0.052 0.000 1.883 157 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 157 A C 1.987 179.655 177.584 0.141 0.000 1.186 157 A CA 1.832 53.919 52.037 0.084 0.000 0.624 157 A CB -0.927 18.076 19.000 0.006 0.000 0.822 157 A HN 0.545 nan 8.150 nan 0.000 0.444 158 H N -0.859 118.204 119.070 -0.011 0.000 2.357 158 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 158 H C 2.127 177.478 175.328 0.039 0.000 1.082 158 H CA 1.402 57.452 56.048 0.002 0.000 1.342 158 H CB 0.176 29.920 29.762 -0.029 0.000 1.389 158 H HN 0.270 nan 8.280 nan 0.000 0.511 159 V N 1.313 121.255 119.914 0.047 0.000 2.233 159 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 159 V C 2.609 178.722 176.094 0.032 0.000 1.050 159 V CA 2.013 64.321 62.300 0.014 0.000 1.010 159 V CB -0.487 31.419 31.823 0.139 0.000 0.637 159 V HN 0.397 nan 8.190 nan 0.000 0.444 160 I N -0.320 120.321 120.570 0.119 0.000 2.335 160 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 160 I C 2.614 178.896 176.117 0.274 0.000 1.129 160 I CA 1.196 62.601 61.300 0.175 0.000 1.402 160 I CB -0.403 37.744 38.000 0.245 0.000 1.069 160 I HN 0.346 nan 8.210 nan 0.000 0.424 161 E N 0.811 121.122 120.200 0.185 0.000 2.047 161 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 161 E C 1.823 178.484 176.600 0.102 0.000 0.987 161 E CA 1.278 57.782 56.400 0.175 0.000 0.799 161 E CB -0.560 29.251 29.700 0.185 0.000 0.752 161 E HN 0.625 nan 8.360 nan 0.000 0.449 162 N N 0.889 119.563 118.700 -0.042 0.000 2.166 162 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 162 N C 2.034 177.520 175.510 -0.040 0.000 1.019 162 N CA 0.342 53.339 53.050 -0.088 0.000 0.856 162 N CB -0.047 38.316 38.487 -0.207 0.000 0.993 162 N HN 0.037 nan 8.380 nan 0.000 0.426 163 L N 0.710 121.907 121.223 -0.044 0.000 2.013 163 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 163 L C 1.806 178.617 176.870 -0.097 0.000 1.073 163 L CA 1.887 56.654 54.840 -0.122 0.000 0.753 163 L CB -0.414 41.520 42.059 -0.208 0.000 0.890 163 L HN 0.349 nan 8.230 nan 0.000 0.432 164 H N -1.007 118.109 119.070 0.077 0.000 2.395 164 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 164 H C 2.162 177.574 175.328 0.140 0.000 1.070 164 H CA 1.274 57.427 56.048 0.175 0.000 1.356 164 H CB -0.094 29.765 29.762 0.162 0.000 1.401 164 H HN 0.431 nan 8.280 nan 0.000 0.524 165 A N 0.513 123.438 122.820 0.175 0.000 2.070 165 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 165 A C 2.339 179.947 177.584 0.040 0.000 1.159 165 A CA 1.411 53.510 52.037 0.104 0.000 0.656 165 A CB -0.650 18.393 19.000 0.071 0.000 0.800 165 A HN 0.473 nan 8.150 nan 0.000 0.453 166 A N -0.748 122.053 122.820 -0.031 0.000 1.997 166 A HA 0.466 4.786 4.320 -0.000 0.000 0.212 166 A C 2.338 179.783 177.584 -0.232 0.000 1.178 166 A CA 1.215 53.182 52.037 -0.117 0.000 0.698 166 A CB -0.626 18.285 19.000 -0.148 0.000 0.842 166 A HN 0.849 nan 8.150 nan 0.000 0.458 167 A N -1.355 121.304 122.820 -0.268 0.000 1.968 167 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 167 A C 0.577 177.701 177.584 -0.767 0.000 1.169 167 A CA 0.672 52.337 52.037 -0.620 0.000 0.638 167 A CB -0.314 18.339 19.000 -0.578 0.000 0.812 167 A HN 0.481 nan 8.150 nan 0.000 0.446 168 Y N -1.942 118.293 120.300 -0.109 0.000 2.429 168 Y HA 0.491 5.041 4.550 -0.000 0.000 0.342 168 Y C 1.189 177.091 175.900 0.004 0.000 1.004 168 Y CA -0.919 57.158 58.100 -0.038 0.000 1.075 168 Y CB 1.578 40.044 38.460 0.011 0.000 1.214 168 Y HN -0.004 nan 8.280 nan 0.000 0.455 169 R N 1.010 121.603 120.500 0.155 0.000 2.148 169 R HA -0.126 4.214 4.340 -0.000 0.000 0.227 169 R C 0.872 177.204 176.300 0.053 0.000 1.103 169 R CA 1.808 57.928 56.100 0.033 0.000 0.983 169 R CB 0.091 30.359 30.300 -0.053 0.000 0.874 169 R HN 0.806 nan 8.270 nan 0.000 0.451 170 N N -2.472 116.278 118.700 0.084 0.000 2.271 170 N HA 0.053 4.793 4.740 -0.000 0.000 0.267 170 N C 1.042 176.542 175.510 -0.017 0.000 0.987 170 N CA 0.597 53.664 53.050 0.029 0.000 0.824 170 N CB -0.032 38.464 38.487 0.016 0.000 1.775 170 N HN 0.048 nan 8.380 nan 0.000 0.728 171 A N 1.293 124.063 122.820 -0.083 0.000 1.944 171 A HA 0.445 4.765 4.320 -0.000 0.000 0.209 171 A C 2.038 179.456 177.584 -0.277 0.000 1.328 171 A CA 0.207 52.136 52.037 -0.180 0.000 0.693 171 A CB -0.588 18.281 19.000 -0.220 0.000 0.994 171 A HN 0.089 nan 8.150 nan 0.000 0.485 172 L N 0.198 121.156 121.223 -0.442 0.000 2.551 172 L HA -0.011 4.329 4.340 -0.000 0.000 0.228 172 L C 2.446 179.176 176.870 -0.234 0.000 1.153 172 L CA 0.562 55.053 54.840 -0.581 0.000 0.851 172 L CB -0.137 41.222 42.059 -1.165 0.000 0.959 172 L HN 0.449 nan 8.230 nan 0.000 0.451 173 A N -0.717 122.070 122.820 -0.055 0.000 2.208 173 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 173 A C 0.800 178.405 177.584 0.035 0.000 1.161 173 A CA -0.038 52.059 52.037 0.101 0.000 0.782 173 A CB -0.545 18.537 19.000 0.137 0.000 0.816 173 A HN 0.429 nan 8.150 nan 0.000 0.477 174 N N -0.007 118.666 118.700 -0.045 0.000 2.444 174 N HA 0.235 4.975 4.740 -0.000 0.000 0.255 174 N C -0.183 175.296 175.510 -0.051 0.000 1.255 174 N CA -0.047 52.978 53.050 -0.042 0.000 0.933 174 N CB 0.490 38.931 38.487 -0.077 0.000 1.143 174 N HN 0.168 nan 8.380 nan 0.000 0.453 175 S N 1.088 116.774 115.700 -0.023 0.000 2.554 175 S HA 0.189 4.659 4.470 -0.000 0.000 0.278 175 S C 0.901 175.432 174.600 -0.114 0.000 1.242 175 S CA -0.701 57.485 58.200 -0.022 0.000 1.051 175 S CB 0.783 64.014 63.200 0.052 0.000 0.986 175 S HN 0.403 nan 8.310 nan 0.000 0.502 176 L N 4.768 125.881 121.223 -0.183 0.000 2.456 176 L HA 0.257 4.597 4.340 -0.000 0.000 0.224 176 L C -0.709 175.679 176.870 -0.803 0.000 1.148 176 L CA 1.295 55.870 54.840 -0.441 0.000 0.825 176 L CB -0.730 41.021 42.059 -0.513 0.000 0.937 176 L HN 0.653 nan 8.230 nan 0.000 0.450 177 Y N -2.989 117.158 120.300 -0.255 0.000 2.524 177 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 177 Y C 0.303 176.135 175.900 -0.112 0.000 1.012 177 Y CA -1.244 56.609 58.100 -0.412 0.000 1.068 177 Y CB 0.930 39.222 38.460 -0.281 0.000 1.249 177 Y HN -0.306 nan 8.280 nan 0.000 0.468 178 C N 5.856 125.319 119.300 0.273 0.000 2.648 178 C HA 0.288 4.748 4.460 -0.000 0.000 0.415 178 C C -2.124 172.918 174.990 0.085 0.000 1.366 178 C CA -1.722 57.398 59.018 0.171 0.000 1.756 178 C CB -0.775 27.077 27.740 0.187 0.000 2.549 178 C HN 0.449 nan 8.230 nan 0.000 0.597 179 P HA 0.067 nan 4.420 nan 0.000 0.264 179 P C 0.413 177.706 177.300 -0.011 0.000 1.183 179 P CA 0.520 63.644 63.100 0.041 0.000 0.763 179 P CB 0.508 32.245 31.700 0.061 0.000 0.807 180 D N 2.182 122.620 120.400 0.063 0.000 2.133 180 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 180 D C 1.695 178.022 176.300 0.045 0.000 0.997 180 D CA 1.760 55.787 54.000 0.046 0.000 0.840 180 D CB -0.986 39.851 40.800 0.062 0.000 0.947 180 D HN 0.629 nan 8.370 nan 0.000 0.452 181 Y N 0.376 120.686 120.300 0.018 0.000 2.556 181 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 181 Y C 1.625 177.531 175.900 0.009 0.000 1.149 181 Y CA 0.870 58.978 58.100 0.012 0.000 1.329 181 Y CB -0.045 38.423 38.460 0.013 0.000 0.975 181 Y HN -0.199 nan 8.280 nan 0.000 0.561 182 R N 0.865 121.020 120.500 -0.575 0.000 2.334 182 R HA 0.268 4.608 4.340 -0.000 0.000 0.212 182 R C 0.269 176.438 176.300 -0.218 0.000 0.897 182 R CA -0.097 55.706 56.100 -0.494 0.000 1.056 182 R CB 0.159 30.122 30.300 -0.562 0.000 1.046 182 R HN 0.359 nan 8.270 nan 0.000 0.513 183 I N 1.532 122.018 120.570 -0.140 0.000 2.742 183 I HA -0.104 4.066 4.170 -0.000 0.000 0.287 183 I C 1.226 177.302 176.117 -0.068 0.000 1.186 183 I CA 1.200 62.448 61.300 -0.087 0.000 1.417 183 I CB 0.199 38.170 38.000 -0.049 0.000 1.377 183 I HN 0.454 nan 8.210 nan 0.000 0.556 184 G N 5.428 114.183 108.800 -0.075 0.000 2.179 184 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 184 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 184 G C 0.901 175.768 174.900 -0.055 0.000 0.977 184 G CA 0.334 45.401 45.100 -0.055 0.000 0.641 184 G HN 0.602 nan 8.290 nan 0.000 0.533 185 K N -0.174 120.180 120.400 -0.077 0.000 2.360 185 K HA 0.457 4.777 4.320 -0.000 0.000 0.196 185 K C 1.172 177.722 176.600 -0.084 0.000 1.049 185 K CA 0.626 56.873 56.287 -0.067 0.000 1.049 185 K CB 0.866 33.325 32.500 -0.070 0.000 0.881 185 K HN 0.822 nan 8.250 nan 0.000 0.542 186 V N 1.440 121.285 119.914 -0.115 0.000 2.583 186 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 186 V C -0.175 175.842 176.094 -0.127 0.000 1.051 186 V CA -0.136 62.085 62.300 -0.131 0.000 1.010 186 V CB 0.915 32.635 31.823 -0.171 0.000 0.988 186 V HN 0.367 nan 8.190 nan 0.000 0.478 187 T N 3.317 117.800 114.554 -0.118 0.000 2.950 187 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 187 T C -1.892 172.718 174.700 -0.150 0.000 1.035 187 T CA -1.784 60.254 62.100 -0.103 0.000 1.028 187 T CB 1.644 70.480 68.868 -0.054 0.000 1.109 187 T HN 0.463 nan 8.240 nan 0.000 0.514 188 P HA -0.139 nan 4.420 nan 0.000 0.215 188 P C 1.869 179.118 177.300 -0.084 0.000 1.157 188 P CA 0.956 63.964 63.100 -0.153 0.000 0.874 188 P CB -0.241 31.432 31.700 -0.045 0.000 0.790 189 V N 0.394 120.324 119.914 0.027 0.000 2.392 189 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 189 V C 1.920 178.030 176.094 0.026 0.000 1.059 189 V CA 2.118 64.470 62.300 0.087 0.000 1.051 189 V CB -1.150 30.712 31.823 0.065 0.000 0.658 189 V HN 0.102 nan 8.190 nan 0.000 0.455 190 E N 0.036 120.209 120.200 -0.045 0.000 2.118 190 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 190 E C 2.153 178.691 176.600 -0.103 0.000 0.992 190 E CA 1.776 58.149 56.400 -0.046 0.000 0.804 190 E CB -0.261 29.398 29.700 -0.068 0.000 0.741 190 E HN 0.649 nan 8.360 nan 0.000 0.458 191 L N 0.267 121.299 121.223 -0.319 0.000 2.005 191 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 191 L C 2.540 179.184 176.870 -0.377 0.000 1.072 191 L CA 1.051 55.508 54.840 -0.639 0.000 0.744 191 L CB -0.570 40.602 42.059 -1.479 0.000 0.895 191 L HN 0.200 nan 8.230 nan 0.000 0.433 192 H N 0.283 119.279 119.070 -0.124 0.000 2.289 192 H HA -0.205 4.351 4.556 -0.000 0.000 0.296 192 H C 1.982 177.341 175.328 0.052 0.000 1.091 192 H CA 1.985 58.110 56.048 0.128 0.000 1.274 192 H CB -0.319 29.515 29.762 0.121 0.000 1.364 192 H HN 0.330 nan 8.280 nan 0.000 0.490 193 D N -0.305 120.191 120.400 0.160 0.000 2.149 193 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 193 D C 2.155 178.511 176.300 0.094 0.000 0.990 193 D CA 0.829 54.886 54.000 0.095 0.000 0.839 193 D CB -0.614 40.232 40.800 0.077 0.000 0.948 193 D HN 0.383 nan 8.370 nan 0.000 0.460 194 Y N 0.862 121.171 120.300 0.014 0.000 2.200 194 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 194 Y C 2.253 178.221 175.900 0.114 0.000 1.137 194 Y CA 0.999 59.175 58.100 0.126 0.000 1.163 194 Y CB -0.082 38.427 38.460 0.083 0.000 0.988 194 Y HN -0.194 nan 8.280 nan 0.000 0.518 195 V N 1.209 121.162 119.914 0.065 0.000 2.295 195 V HA -0.354 3.766 4.120 -0.000 0.000 0.246 195 V C 2.286 178.342 176.094 -0.063 0.000 1.049 195 V CA 2.360 64.480 62.300 -0.300 0.000 1.024 195 V CB -0.965 30.688 31.823 -0.282 0.000 0.648 195 V HN 0.595 nan 8.190 nan 0.000 0.447 196 Q N 1.666 121.463 119.800 -0.006 0.000 2.435 196 Q HA -0.119 4.221 4.340 -0.000 0.000 0.207 196 Q C 1.450 177.413 176.000 -0.061 0.000 0.956 196 Q CA 1.617 57.418 55.803 -0.004 0.000 0.917 196 Q CB -0.444 28.302 28.738 0.013 0.000 0.997 196 Q HN 0.917 nan 8.270 nan 0.000 0.497 197 N N -1.561 117.036 118.700 -0.172 0.000 2.203 197 N HA 0.004 4.744 4.740 -0.000 0.000 0.207 197 N C 0.117 175.302 175.510 -0.542 0.000 1.130 197 N CA -0.112 52.731 53.050 -0.345 0.000 0.861 197 N CB 0.259 38.541 38.487 -0.342 0.000 1.005 197 N HN 0.311 nan 8.380 nan 0.000 0.507 198 H N -1.347 117.689 119.070 -0.056 0.000 3.583 198 H HA 0.256 4.812 4.556 -0.000 0.000 0.251 198 H C -0.480 174.935 175.328 0.145 0.000 1.060 198 H CA -0.333 55.676 56.048 -0.065 0.000 1.159 198 H CB 0.424 30.068 29.762 -0.197 0.000 1.496 198 H HN 0.055 nan 8.280 nan 0.000 0.540 199 F N 3.187 123.154 119.950 0.029 0.000 2.894 199 F HA 0.211 4.738 4.527 -0.000 0.000 0.310 199 F C 0.748 176.547 175.800 -0.001 0.000 1.204 199 F CA -0.573 57.446 58.000 0.030 0.000 1.290 199 F CB -0.579 38.449 39.000 0.046 0.000 1.317 199 F HN -0.011 nan 8.300 nan 0.000 0.545 200 T N -4.429 110.191 114.554 0.111 0.000 2.950 200 T HA 0.332 4.682 4.350 -0.000 0.000 0.288 200 T C 1.423 176.134 174.700 0.018 0.000 1.035 200 T CA -0.521 61.610 62.100 0.051 0.000 1.028 200 T CB 1.683 70.560 68.868 0.016 0.000 1.109 200 T HN 0.024 nan 8.240 nan 0.000 0.514 201 S N 1.230 116.936 115.700 0.010 0.000 2.378 201 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 201 S C 2.346 176.941 174.600 -0.009 0.000 1.052 201 S CA 1.609 59.807 58.200 -0.003 0.000 1.084 201 S CB -1.100 62.095 63.200 -0.008 0.000 0.950 201 S HN 1.011 nan 8.310 nan 0.000 0.440 202 A N 0.760 123.575 122.820 -0.010 0.000 2.248 202 A HA 0.006 4.326 4.320 -0.000 0.000 0.210 202 A C 1.745 179.323 177.584 -0.010 0.000 1.174 202 A CA 0.779 52.811 52.037 -0.009 0.000 0.750 202 A CB -0.242 18.753 19.000 -0.009 0.000 0.780 202 A HN 0.519 nan 8.150 nan 0.000 0.478 203 R N -1.897 118.592 120.500 -0.018 0.000 2.572 203 R HA 0.434 4.774 4.340 -0.000 0.000 0.370 203 R C -0.209 176.076 176.300 -0.025 0.000 1.005 203 R CA -0.097 55.986 56.100 -0.028 0.000 1.146 203 R CB 0.442 30.705 30.300 -0.061 0.000 1.390 203 R HN 0.397 nan 8.270 nan 0.000 0.553 204 M N 0.181 119.772 119.600 -0.016 0.000 2.777 204 M HA 0.711 5.191 4.480 -0.000 0.000 0.307 204 M C -1.007 175.300 176.300 0.011 0.000 1.228 204 M CA -0.964 54.331 55.300 -0.010 0.000 0.871 204 M CB 2.397 34.983 32.600 -0.024 0.000 1.721 204 M HN 0.042 nan 8.290 nan 0.000 0.487 205 A N 1.676 124.523 122.820 0.045 0.000 2.517 205 A HA 0.753 5.073 4.320 -0.000 0.000 0.297 205 A C -2.167 175.466 177.584 0.082 0.000 1.050 205 A CA -0.560 51.494 52.037 0.028 0.000 0.694 205 A CB 1.525 20.533 19.000 0.013 0.000 1.277 205 A HN 0.658 nan 8.150 nan 0.000 0.400 206 L N 2.763 123.999 121.223 0.020 0.000 2.319 206 L HA 0.795 5.135 4.340 -0.000 0.000 0.281 206 L C -1.362 175.528 176.870 0.033 0.000 1.005 206 L CA -0.326 54.543 54.840 0.048 0.000 0.828 206 L CB 0.932 42.988 42.059 -0.004 0.000 1.227 206 L HN 0.591 nan 8.230 nan 0.000 0.415 207 I N 3.730 124.367 120.570 0.113 0.000 2.603 207 I HA 0.870 5.040 4.170 -0.000 0.000 0.300 207 I C 0.371 176.541 176.117 0.088 0.000 1.017 207 I CA -0.343 61.001 61.300 0.074 0.000 1.098 207 I CB 2.178 40.209 38.000 0.052 0.000 1.279 207 I HN 0.644 nan 8.210 nan 0.000 0.437 208 G N 5.179 114.017 108.800 0.063 0.000 2.733 208 G HA2 0.718 4.678 3.960 -0.000 0.000 0.297 208 G HA3 0.718 4.678 3.960 -0.000 0.000 0.297 208 G C -1.786 173.162 174.900 0.081 0.000 1.422 208 G CA -0.538 44.604 45.100 0.070 0.000 0.942 208 G HN 0.422 nan 8.290 nan 0.000 0.510 209 L N 1.214 122.488 121.223 0.084 0.000 2.362 209 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 209 L C 1.112 178.008 176.870 0.044 0.000 0.998 209 L CA -0.175 54.713 54.840 0.081 0.000 0.820 209 L CB 2.069 44.197 42.059 0.114 0.000 1.270 209 L HN 1.184 nan 8.230 nan 0.000 0.415 210 G N 2.536 111.343 108.800 0.011 0.000 2.143 210 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 210 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 210 G C -0.299 174.607 174.900 0.011 0.000 0.991 210 G CA 0.143 45.245 45.100 0.003 0.000 0.689 210 G HN 0.377 nan 8.290 nan 0.000 0.522 211 V N -0.433 119.487 119.914 0.010 0.000 3.126 211 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 211 V C 0.453 176.558 176.094 0.018 0.000 1.138 211 V CA -0.374 61.937 62.300 0.018 0.000 1.034 211 V CB 2.094 33.931 31.823 0.023 0.000 1.075 211 V HN 0.304 nan 8.190 nan 0.000 0.442 212 S N -0.807 114.909 115.700 0.027 0.000 2.638 212 S HA 0.400 4.870 4.470 -0.000 0.000 0.298 212 S C 0.563 175.205 174.600 0.071 0.000 1.111 212 S CA -0.313 57.916 58.200 0.048 0.000 1.027 212 S CB 1.414 64.639 63.200 0.042 0.000 1.064 212 S HN 0.859 nan 8.310 nan 0.000 0.525 213 H N 2.641 121.704 119.070 -0.012 0.000 2.326 213 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 213 H C -1.163 174.160 175.328 -0.009 0.000 1.081 213 H CA 1.992 58.032 56.048 -0.014 0.000 1.334 213 H CB -0.901 28.853 29.762 -0.013 0.000 1.385 213 H HN 0.412 nan 8.280 nan 0.000 0.504 214 P HA -0.182 nan 4.420 nan 0.000 0.216 214 P C 1.603 178.895 177.300 -0.014 0.000 1.153 214 P CA 1.596 64.707 63.100 0.019 0.000 0.858 214 P CB 0.020 31.742 31.700 0.038 0.000 0.789 215 V N -0.441 119.471 119.914 -0.003 0.000 2.261 215 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 215 V C 2.537 178.616 176.094 -0.025 0.000 1.047 215 V CA 1.637 63.935 62.300 -0.003 0.000 1.015 215 V CB -1.463 30.365 31.823 0.008 0.000 0.642 215 V HN 0.059 nan 8.190 nan 0.000 0.446 216 L N -0.199 120.987 121.223 -0.061 0.000 1.978 216 L HA -0.308 4.032 4.340 -0.000 0.000 0.218 216 L C 2.698 179.494 176.870 -0.122 0.000 1.075 216 L CA 2.472 57.252 54.840 -0.099 0.000 0.767 216 L CB -0.714 41.243 42.059 -0.169 0.000 0.890 216 L HN 0.356 nan 8.230 nan 0.000 0.434 217 K N -0.326 119.956 120.400 -0.196 0.000 2.044 217 K HA -0.304 4.016 4.320 -0.000 0.000 0.210 217 K C 2.162 178.715 176.600 -0.079 0.000 1.049 217 K CA 1.985 58.173 56.287 -0.164 0.000 0.927 217 K CB -0.038 32.361 32.500 -0.169 0.000 0.713 217 K HN 0.130 nan 8.250 nan 0.000 0.443 218 Q N 0.350 120.123 119.800 -0.046 0.000 2.030 218 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 218 Q C 1.867 177.876 176.000 0.014 0.000 0.986 218 Q CA 2.061 57.852 55.803 -0.019 0.000 0.843 218 Q CB -0.210 28.531 28.738 0.004 0.000 0.904 218 Q HN 0.175 nan 8.270 nan 0.000 0.420 219 V N 0.888 120.844 119.914 0.070 0.000 2.282 219 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 219 V C 2.312 178.499 176.094 0.155 0.000 1.057 219 V CA 2.003 64.424 62.300 0.203 0.000 1.032 219 V CB -1.407 30.492 31.823 0.128 0.000 0.645 219 V HN 0.563 nan 8.190 nan 0.000 0.447 220 A N -0.481 122.360 122.820 0.035 0.000 1.902 220 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 220 A C 2.171 179.738 177.584 -0.030 0.000 1.181 220 A CA 1.953 53.989 52.037 -0.001 0.000 0.623 220 A CB -0.450 18.516 19.000 -0.056 0.000 0.818 220 A HN 0.657 nan 8.150 nan 0.000 0.443 221 E N -1.182 118.982 120.200 -0.061 0.000 2.216 221 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 221 E C 2.122 178.627 176.600 -0.160 0.000 0.988 221 E CA 0.966 57.312 56.400 -0.091 0.000 0.834 221 E CB -0.033 29.617 29.700 -0.082 0.000 0.772 221 E HN 0.796 nan 8.360 nan 0.000 0.479 222 Q N -0.676 118.979 119.800 -0.241 0.000 2.204 222 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 222 Q C 1.096 176.602 176.000 -0.824 0.000 0.946 222 Q CA 0.916 56.370 55.803 -0.582 0.000 0.859 222 Q CB 0.334 28.602 28.738 -0.783 0.000 0.946 222 Q HN 0.204 nan 8.270 nan 0.000 0.474 223 F N -1.176 118.754 119.950 -0.033 0.000 2.637 223 F HA 0.202 4.729 4.527 -0.000 0.000 0.284 223 F C 1.113 176.897 175.800 -0.026 0.000 1.105 223 F CA -0.068 57.914 58.000 -0.030 0.000 1.356 223 F CB 0.514 39.495 39.000 -0.032 0.000 1.096 223 F HN -0.108 nan 8.300 nan 0.000 0.616 224 L N 0.809 122.096 121.223 0.107 0.000 2.672 224 L HA 0.126 4.466 4.340 -0.000 0.000 0.236 224 L C -0.115 176.765 176.870 0.017 0.000 1.186 224 L CA -0.017 54.858 54.840 0.058 0.000 0.977 224 L CB -0.779 41.304 42.059 0.040 0.000 1.203 224 L HN 0.046 nan 8.230 nan 0.000 0.448 225 N N 2.501 121.199 118.700 -0.004 0.000 2.678 225 N HA 0.333 5.073 4.740 -0.000 0.000 0.231 225 N C -0.838 174.667 175.510 -0.008 0.000 1.038 225 N CA -0.257 52.783 53.050 -0.018 0.000 0.932 225 N CB 0.391 38.852 38.487 -0.043 0.000 1.176 225 N HN 0.123 nan 8.380 nan 0.000 0.511 226 I N -0.491 120.081 120.570 0.003 0.000 2.802 226 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 226 I C -0.886 175.232 176.117 0.002 0.000 1.176 226 I CA -1.057 60.246 61.300 0.006 0.000 1.025 226 I CB 2.048 40.062 38.000 0.023 0.000 1.243 226 I HN 0.300 nan 8.210 nan 0.000 0.424 227 R N 2.197 122.694 120.500 -0.006 0.000 2.604 227 R HA 0.732 5.072 4.340 -0.000 0.000 0.270 227 R C -0.237 176.052 176.300 -0.018 0.000 1.052 227 R CA 0.300 56.393 56.100 -0.012 0.000 0.902 227 R CB 1.923 32.214 30.300 -0.014 0.000 1.233 227 R HN 1.138 nan 8.270 nan 0.000 0.455 228 G N 0.869 109.652 108.800 -0.028 0.000 4.362 228 G HA2 0.061 4.021 3.960 -0.000 0.000 0.220 228 G HA3 0.061 4.021 3.960 -0.000 0.000 0.220 228 G C 0.223 175.087 174.900 -0.059 0.000 0.795 228 G CA -0.020 45.058 45.100 -0.037 0.000 0.920 228 G HN 0.871 nan 8.290 nan 0.000 0.715 229 G N 0.200 108.956 108.800 -0.074 0.000 3.152 229 G HA2 0.632 4.592 3.960 -0.000 0.000 0.157 229 G HA3 0.632 4.592 3.960 -0.000 0.000 0.157 229 G C 0.425 175.256 174.900 -0.116 0.000 1.786 229 G CA 0.306 45.327 45.100 -0.132 0.000 1.055 229 G HN 0.540 nan 8.290 nan 0.000 0.528 230 L N -2.396 118.750 121.223 -0.127 0.000 2.242 230 L HA 0.818 5.158 4.340 -0.000 0.000 0.261 230 L C 1.265 178.104 176.870 -0.052 0.000 1.052 230 L CA -0.149 54.646 54.840 -0.075 0.000 0.972 230 L CB 1.479 43.498 42.059 -0.067 0.000 1.562 230 L HN 0.586 nan 8.230 nan 0.000 0.509 231 G N -1.035 107.751 108.800 -0.024 0.000 2.310 231 G HA2 0.221 4.181 3.960 -0.000 0.000 0.185 231 G HA3 0.221 4.181 3.960 -0.000 0.000 0.185 231 G C 0.264 175.170 174.900 0.011 0.000 1.460 231 G CA 0.046 45.138 45.100 -0.013 0.000 0.660 231 G HN 0.442 nan 8.290 nan 0.000 1.081 232 L N -0.959 120.283 121.223 0.031 0.000 2.598 232 L HA 0.673 5.013 4.340 -0.000 0.000 0.202 232 L C 1.236 178.168 176.870 0.104 0.000 1.190 232 L CA -0.349 54.525 54.840 0.057 0.000 0.869 232 L CB 0.254 42.345 42.059 0.054 0.000 1.529 232 L HN -0.101 nan 8.230 nan 0.000 0.520 233 S N -0.189 115.580 115.700 0.114 0.000 2.967 233 S HA 0.154 4.624 4.470 -0.000 0.000 0.254 233 S C 1.481 176.181 174.600 0.167 0.000 1.089 233 S CA 0.467 58.760 58.200 0.155 0.000 1.183 233 S CB -1.664 61.595 63.200 0.097 0.000 0.848 233 S HN 1.029 nan 8.310 nan 0.000 0.477 234 G N 0.783 109.698 108.800 0.193 0.000 2.418 234 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.320 234 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.320 234 G C 0.741 175.714 174.900 0.123 0.000 1.013 234 G CA 1.003 46.212 45.100 0.181 0.000 0.687 234 G HN 0.944 nan 8.290 nan 0.000 0.550 235 A N -2.594 120.276 122.820 0.085 0.000 2.373 235 A HA 0.552 4.872 4.320 -0.000 0.000 0.190 235 A C 0.721 178.328 177.584 0.039 0.000 1.544 235 A CA 1.437 53.503 52.037 0.048 0.000 1.699 235 A CB 0.192 19.206 19.000 0.023 0.000 1.614 235 A HN 1.230 nan 8.150 nan 0.000 0.667 236 K N -0.242 120.173 120.400 0.026 0.000 4.950 236 K HA -0.026 4.294 4.320 -0.000 0.000 0.899 236 K C -0.268 176.350 176.600 0.031 0.000 2.003 236 K CA 0.694 57.001 56.287 0.033 0.000 1.492 236 K CB -1.372 31.159 32.500 0.052 0.000 2.919 236 K HN 1.858 nan 8.250 nan 0.000 0.166 237 A N 4.809 127.638 122.820 0.015 0.000 2.520 237 A HA 0.244 4.564 4.320 -0.000 0.000 0.245 237 A C -0.035 177.666 177.584 0.196 0.000 1.072 237 A CA 0.370 52.434 52.037 0.045 0.000 0.761 237 A CB 0.188 19.137 19.000 -0.085 0.000 1.004 237 A HN 0.421 nan 8.150 nan 0.000 0.499 238 K N 2.107 122.641 120.400 0.224 0.000 2.268 238 K HA 0.266 4.586 4.320 -0.000 0.000 0.276 238 K C -0.843 175.948 176.600 0.318 0.000 1.080 238 K CA -0.073 56.345 56.287 0.218 0.000 0.910 238 K CB 0.606 33.173 32.500 0.112 0.000 1.163 238 K HN 0.641 nan 8.250 nan 0.000 0.465 239 Y N 2.731 123.140 120.300 0.182 0.000 2.442 239 Y HA -0.015 4.535 4.550 -0.000 0.000 0.330 239 Y C 1.048 176.976 175.900 0.047 0.000 1.129 239 Y CA 0.777 58.878 58.100 0.002 0.000 1.365 239 Y CB 0.413 38.838 38.460 -0.058 0.000 1.233 239 Y HN 0.764 nan 8.280 nan 0.000 0.529 240 H N 3.658 122.334 119.070 -0.657 0.000 2.247 240 H HA 0.438 4.994 4.556 -0.000 0.000 0.267 240 H C 0.610 175.632 175.328 -0.509 0.000 0.952 240 H CA 0.427 56.245 56.048 -0.383 0.000 1.250 240 H CB 0.716 30.310 29.762 -0.279 0.000 1.441 240 H HN 0.876 nan 8.280 nan 0.000 0.553 241 G N -0.329 107.921 108.800 -0.917 0.000 2.612 241 G HA2 0.319 4.279 3.960 -0.000 0.000 0.686 241 G HA3 0.319 4.279 3.960 -0.000 0.000 0.686 241 G C -0.099 174.389 174.900 -0.686 0.000 1.274 241 G CA -0.315 44.370 45.100 -0.691 0.000 0.849 241 G HN 1.191 nan 8.290 nan 0.000 0.595 242 G N -0.672 107.875 108.800 -0.422 0.000 2.346 242 G HA2 0.693 4.653 3.960 -0.000 0.000 0.294 242 G HA3 0.693 4.653 3.960 -0.000 0.000 0.294 242 G C -0.783 173.988 174.900 -0.215 0.000 1.294 242 G CA 0.661 45.559 45.100 -0.337 0.000 0.962 242 G HN 2.386 nan 8.290 nan 0.000 0.508 243 E N -1.310 118.805 120.200 -0.142 0.000 2.352 243 E HA 0.684 5.034 4.350 -0.000 0.000 0.280 243 E C -1.566 174.994 176.600 -0.065 0.000 0.930 243 E CA -1.069 55.272 56.400 -0.098 0.000 0.765 243 E CB 2.386 32.058 29.700 -0.047 0.000 1.219 243 E HN 0.627 nan 8.360 nan 0.000 0.434 244 I N 1.964 122.487 120.570 -0.078 0.000 2.466 244 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 244 I C -0.536 175.537 176.117 -0.073 0.000 1.026 244 I CA -0.784 60.478 61.300 -0.064 0.000 1.078 244 I CB 1.801 39.755 38.000 -0.077 0.000 1.249 244 I HN 0.381 nan 8.210 nan 0.000 0.429 245 R N 4.995 125.468 120.500 -0.045 0.000 2.534 245 R HA 0.492 4.832 4.340 -0.000 0.000 0.301 245 R C -0.860 175.419 176.300 -0.036 0.000 0.961 245 R CA -0.800 55.265 56.100 -0.059 0.000 0.871 245 R CB 2.597 32.859 30.300 -0.063 0.000 1.170 245 R HN 0.526 nan 8.270 nan 0.000 0.446 246 E N 3.141 123.319 120.200 -0.037 0.000 2.235 246 E HA 0.082 4.432 4.350 -0.000 0.000 0.252 246 E C -0.853 175.749 176.600 0.004 0.000 0.886 246 E CA -0.603 55.797 56.400 0.001 0.000 0.767 246 E CB 1.293 31.009 29.700 0.027 0.000 1.205 246 E HN 0.349 nan 8.360 nan 0.000 0.421 247 Q N 2.590 122.392 119.800 0.002 0.000 2.313 247 Q HA 0.088 4.428 4.340 -0.000 0.000 0.266 247 Q C 0.309 176.317 176.000 0.014 0.000 0.989 247 Q CA 0.620 56.422 55.803 -0.001 0.000 0.890 247 Q CB 0.818 29.554 28.738 -0.003 0.000 1.200 247 Q HN 0.865 nan 8.270 nan 0.000 0.396 248 N N 0.304 119.013 118.700 0.015 0.000 1.863 248 N HA 0.031 4.771 4.740 -0.000 0.000 0.226 248 N C 0.513 176.034 175.510 0.018 0.000 1.421 248 N CA 0.173 53.235 53.050 0.020 0.000 0.746 248 N CB 0.478 38.982 38.487 0.029 0.000 1.059 248 N HN 0.622 nan 8.380 nan 0.000 0.518 249 G N 1.328 110.140 108.800 0.019 0.000 2.314 249 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 249 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 249 G C -0.837 174.080 174.900 0.028 0.000 1.059 249 G CA 0.515 45.628 45.100 0.022 0.000 0.982 249 G HN 0.507 nan 8.290 nan 0.000 0.505 250 D N -0.600 119.823 120.400 0.039 0.000 2.423 250 D HA 0.522 5.162 4.640 -0.000 0.000 0.255 250 D C 1.944 178.278 176.300 0.057 0.000 1.174 250 D CA 0.142 54.173 54.000 0.051 0.000 1.008 250 D CB 0.981 41.826 40.800 0.075 0.000 1.101 250 D HN 0.226 nan 8.370 nan 0.000 0.516 251 S N -0.615 115.124 115.700 0.065 0.000 2.414 251 S HA 0.066 4.536 4.470 -0.000 0.000 0.227 251 S C 0.983 175.619 174.600 0.059 0.000 1.022 251 S CA 0.342 58.575 58.200 0.056 0.000 0.958 251 S CB 0.125 63.355 63.200 0.050 0.000 0.797 251 S HN 0.299 nan 8.310 nan 0.000 0.493 252 L N 1.001 122.276 121.223 0.086 0.000 2.323 252 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 252 L C -0.922 176.001 176.870 0.088 0.000 1.012 252 L CA -1.112 53.767 54.840 0.064 0.000 0.820 252 L CB 2.054 44.139 42.059 0.043 0.000 1.334 252 L HN -0.091 nan 8.230 nan 0.000 0.427 253 V N 1.093 121.019 119.914 0.020 0.000 2.364 253 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 253 V C -0.115 175.954 176.094 -0.041 0.000 1.036 253 V CA -0.454 61.858 62.300 0.019 0.000 0.880 253 V CB 0.678 32.488 31.823 -0.022 0.000 0.991 253 V HN 0.527 nan 8.190 nan 0.000 0.460 254 H N 3.386 122.417 119.070 -0.065 0.000 2.487 254 H HA 0.764 5.320 4.556 -0.000 0.000 0.333 254 H C -0.001 175.160 175.328 -0.278 0.000 1.114 254 H CA -0.126 55.831 56.048 -0.152 0.000 1.310 254 H CB 2.090 31.832 29.762 -0.034 0.000 1.462 254 H HN 0.754 nan 8.280 nan 0.000 0.516 255 A N 1.552 124.120 122.820 -0.420 0.000 2.574 255 A HA 0.666 4.986 4.320 -0.000 0.000 0.297 255 A C -1.456 175.757 177.584 -0.618 0.000 1.062 255 A CA -0.335 51.462 52.037 -0.400 0.000 0.686 255 A CB 1.623 20.479 19.000 -0.240 0.000 1.285 255 A HN 0.740 nan 8.150 nan 0.000 0.403 256 A N 1.475 124.022 122.820 -0.455 0.000 2.393 256 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 256 A C -1.280 176.062 177.584 -0.402 0.000 1.050 256 A CA -0.367 51.421 52.037 -0.416 0.000 0.724 256 A CB 1.187 19.988 19.000 -0.331 0.000 1.248 256 A HN 1.239 nan 8.150 nan 0.000 0.424 257 L N 3.302 124.195 121.223 -0.549 0.000 2.362 257 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 257 L C -1.365 175.263 176.870 -0.403 0.000 0.998 257 L CA -0.638 53.892 54.840 -0.517 0.000 0.820 257 L CB 1.720 43.336 42.059 -0.737 0.000 1.270 257 L HN 0.608 nan 8.230 nan 0.000 0.415 258 V N 3.191 123.001 119.914 -0.174 0.000 3.206 258 V HA 0.939 5.059 4.120 -0.000 0.000 0.305 258 V C -1.016 175.144 176.094 0.110 0.000 1.257 258 V CA -0.323 61.992 62.300 0.026 0.000 1.057 258 V CB 2.396 34.191 31.823 -0.048 0.000 1.075 258 V HN 0.903 nan 8.190 nan 0.000 0.443 259 A N 1.396 124.349 122.820 0.221 0.000 2.587 259 A HA 0.740 5.060 4.320 -0.000 0.000 0.293 259 A C -0.801 176.762 177.584 -0.033 0.000 1.087 259 A CA -0.562 51.520 52.037 0.074 0.000 0.692 259 A CB 1.577 20.586 19.000 0.015 0.000 1.291 259 A HN 0.837 nan 8.150 nan 0.000 0.407 260 E N 0.402 120.322 120.200 -0.466 0.000 2.414 260 E HA 0.341 4.691 4.350 -0.000 0.000 0.263 260 E C 0.737 177.181 176.600 -0.261 0.000 1.000 260 E CA 0.650 56.736 56.400 -0.523 0.000 0.914 260 E CB 0.472 29.597 29.700 -0.959 0.000 0.948 260 E HN 0.737 nan 8.360 nan 0.000 0.444 261 S N 3.072 118.599 115.700 -0.289 0.000 3.657 261 S HA 0.715 5.185 4.470 -0.000 0.000 0.183 261 S C -0.288 174.124 174.600 -0.312 0.000 0.995 261 S CA -0.201 57.656 58.200 -0.571 0.000 1.333 261 S CB 0.366 62.730 63.200 -1.393 0.000 1.197 261 S HN 0.591 nan 8.310 nan 0.000 0.856 262 A N 0.294 122.924 122.820 -0.317 0.000 2.475 262 A HA 0.873 5.193 4.320 -0.000 0.000 0.301 262 A C -0.350 177.209 177.584 -0.042 0.000 1.059 262 A CA -0.460 51.530 52.037 -0.078 0.000 0.710 262 A CB 1.138 20.162 19.000 0.040 0.000 1.288 262 A HN 1.298 nan 8.150 nan 0.000 0.408 263 A N 1.876 124.703 122.820 0.012 0.000 2.425 263 A HA 0.539 4.859 4.320 -0.000 0.000 0.249 263 A C 0.616 178.206 177.584 0.009 0.000 1.084 263 A CA -0.336 51.719 52.037 0.030 0.000 0.781 263 A CB -0.480 18.552 19.000 0.053 0.000 1.019 263 A HN 1.281 nan 8.150 nan 0.000 0.490 264 I N 0.094 120.663 120.570 -0.001 0.000 2.948 264 I HA 0.280 4.450 4.170 -0.000 0.000 0.303 264 I C 1.317 177.430 176.117 -0.007 0.000 1.224 264 I CA 0.828 62.119 61.300 -0.016 0.000 1.442 264 I CB -0.485 37.506 38.000 -0.015 0.000 1.328 264 I HN 1.140 nan 8.210 nan 0.000 0.578 265 G N 3.773 112.560 108.800 -0.022 0.000 2.317 265 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.227 265 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.227 265 G C 0.303 175.192 174.900 -0.019 0.000 1.042 265 G CA 0.180 45.265 45.100 -0.024 0.000 0.623 265 G HN 1.123 nan 8.290 nan 0.000 0.509 266 S N 0.853 116.552 115.700 -0.003 0.000 2.614 266 S HA 0.729 5.199 4.470 -0.000 0.000 0.265 266 S C 1.694 176.294 174.600 -0.000 0.000 1.303 266 S CA 0.542 58.745 58.200 0.005 0.000 1.000 266 S CB 1.722 64.935 63.200 0.022 0.000 0.935 266 S HN 1.737 nan 8.310 nan 0.000 0.551 267 A N 0.635 123.454 122.820 -0.002 0.000 1.902 267 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 267 A C 2.073 179.662 177.584 0.008 0.000 1.181 267 A CA 1.607 53.637 52.037 -0.011 0.000 0.623 267 A CB -1.184 17.806 19.000 -0.017 0.000 0.818 267 A HN 1.010 nan 8.150 nan 0.000 0.443 268 E N -0.147 120.076 120.200 0.037 0.000 2.209 268 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 268 E C 1.983 178.696 176.600 0.188 0.000 0.993 268 E CA 0.897 57.351 56.400 0.090 0.000 0.819 268 E CB -0.213 29.568 29.700 0.135 0.000 0.745 268 E HN 0.588 nan 8.360 nan 0.000 0.477 269 A N 0.865 123.759 122.820 0.123 0.000 1.969 269 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 269 A C 1.684 179.323 177.584 0.092 0.000 1.169 269 A CA 1.590 53.698 52.037 0.119 0.000 0.635 269 A CB -0.518 18.500 19.000 0.031 0.000 0.810 269 A HN 0.342 nan 8.150 nan 0.000 0.445 270 N N 0.530 119.246 118.700 0.026 0.000 2.270 270 N HA 0.080 4.820 4.740 -0.000 0.000 0.181 270 N C 1.784 177.275 175.510 -0.031 0.000 1.016 270 N CA 1.035 54.076 53.050 -0.015 0.000 0.870 270 N CB -0.277 38.179 38.487 -0.051 0.000 0.979 270 N HN 0.449 nan 8.380 nan 0.000 0.431 271 A N 0.782 123.569 122.820 -0.055 0.000 1.883 271 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 271 A C 1.762 179.187 177.584 -0.265 0.000 1.186 271 A CA 1.179 53.111 52.037 -0.175 0.000 0.624 271 A CB -0.976 17.875 19.000 -0.247 0.000 0.822 271 A HN 0.206 nan 8.150 nan 0.000 0.444 272 F N 0.316 120.158 119.950 -0.181 0.000 2.126 272 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 272 F C 2.939 178.636 175.800 -0.171 0.000 1.096 272 F CA 1.726 59.543 58.000 -0.305 0.000 1.255 272 F CB -0.573 38.247 39.000 -0.301 0.000 0.997 272 F HN 0.158 nan 8.300 nan 0.000 0.479 273 S N -0.457 115.311 115.700 0.112 0.000 2.383 273 S HA -0.141 4.328 4.470 -0.000 0.000 0.229 273 S C 2.236 176.918 174.600 0.137 0.000 1.030 273 S CA 1.096 59.372 58.200 0.126 0.000 1.002 273 S CB -0.378 62.860 63.200 0.064 0.000 0.829 273 S HN 0.110 nan 8.310 nan 0.000 0.467 274 V N 1.525 121.456 119.914 0.027 0.000 2.379 274 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 274 V C 2.209 178.338 176.094 0.057 0.000 1.044 274 V CA 1.221 63.533 62.300 0.021 0.000 1.036 274 V CB -0.550 31.246 31.823 -0.045 0.000 0.664 274 V HN 0.387 nan 8.190 nan 0.000 0.453 275 L N 0.468 121.666 121.223 -0.041 0.000 2.013 275 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 275 L C 2.498 179.462 176.870 0.156 0.000 1.073 275 L CA 2.341 57.155 54.840 -0.044 0.000 0.753 275 L CB -1.006 40.856 42.059 -0.328 0.000 0.890 275 L HN 0.446 nan 8.230 nan 0.000 0.432 276 Q N -1.501 118.454 119.800 0.259 0.000 2.181 276 Q HA -0.258 4.082 4.340 -0.000 0.000 0.205 276 Q C 1.831 177.913 176.000 0.138 0.000 0.980 276 Q CA 1.992 57.983 55.803 0.313 0.000 0.862 276 Q CB -0.112 28.824 28.738 0.329 0.000 0.905 276 Q HN 0.689 nan 8.270 nan 0.000 0.429 277 H N -1.213 117.921 119.070 0.107 0.000 2.548 277 H HA 0.046 4.602 4.556 -0.000 0.000 0.268 277 H C 1.784 177.144 175.328 0.054 0.000 0.975 277 H CA 0.748 56.845 56.048 0.082 0.000 1.195 277 H CB 0.469 30.274 29.762 0.072 0.000 1.397 277 H HN 0.040 nan 8.280 nan 0.000 0.572 278 V N 0.256 120.260 119.914 0.151 0.000 2.346 278 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 278 V C 2.172 178.312 176.094 0.077 0.000 1.037 278 V CA 1.318 63.671 62.300 0.089 0.000 1.029 278 V CB -0.355 31.504 31.823 0.061 0.000 0.663 278 V HN 0.339 nan 8.190 nan 0.000 0.454 279 L N 0.068 121.352 121.223 0.101 0.000 2.109 279 L HA 0.299 4.639 4.340 -0.000 0.000 0.207 279 L C 1.090 178.002 176.870 0.070 0.000 1.086 279 L CA 1.192 56.085 54.840 0.089 0.000 0.760 279 L CB -0.634 41.502 42.059 0.128 0.000 0.910 279 L HN 0.543 nan 8.230 nan 0.000 0.437 280 G N -0.649 108.183 108.800 0.053 0.000 2.653 280 G HA2 0.324 4.284 3.960 -0.000 0.000 0.656 280 G HA3 0.324 4.284 3.960 -0.000 0.000 0.656 280 G C -0.949 173.955 174.900 0.007 0.000 1.419 280 G CA -0.488 44.628 45.100 0.027 0.000 0.862 280 G HN 0.324 nan 8.290 nan 0.000 0.639 281 A N 0.927 123.724 122.820 -0.038 0.000 3.307 281 A HA 1.010 5.330 4.320 -0.000 0.000 0.289 281 A C 0.925 178.518 177.584 0.016 0.000 1.138 281 A CA 1.204 53.213 52.037 -0.047 0.000 0.860 281 A CB 0.335 19.201 19.000 -0.224 0.000 1.318 281 A HN 2.983 nan 8.150 nan 0.000 0.551 282 G N 1.512 110.350 108.800 0.064 0.000 2.705 282 G HA2 0.145 4.105 3.960 -0.000 0.000 0.686 282 G HA3 0.145 4.105 3.960 -0.000 0.000 0.686 282 G C -3.084 171.898 174.900 0.136 0.000 1.285 282 G CA -0.457 44.690 45.100 0.079 0.000 0.800 282 G HN 0.671 nan 8.290 nan 0.000 0.611 283 P HA 0.621 nan 4.420 nan 0.000 0.284 283 P C -0.042 177.416 177.300 0.263 0.000 1.258 283 P CA -0.599 62.579 63.100 0.130 0.000 0.824 283 P CB 0.945 32.653 31.700 0.014 0.000 1.038 284 H N -1.116 117.940 119.070 -0.023 0.000 2.740 284 H HA 0.285 4.841 4.556 -0.000 0.000 0.265 284 H C 0.003 175.323 175.328 -0.013 0.000 0.978 284 H CA 0.270 56.315 56.048 -0.006 0.000 1.198 284 H CB 0.340 30.106 29.762 0.007 0.000 1.467 284 H HN 0.008 nan 8.280 nan 0.000 0.511 285 V N 0.936 120.905 119.914 0.091 0.000 2.588 285 V HA 0.177 4.297 4.120 -0.000 0.000 0.304 285 V C 0.139 176.236 176.094 0.006 0.000 1.042 285 V CA -1.545 60.776 62.300 0.035 0.000 0.877 285 V CB 2.630 34.464 31.823 0.018 0.000 0.996 285 V HN 0.053 nan 8.190 nan 0.000 0.425 286 K N 3.772 124.172 120.400 0.001 0.000 2.453 286 K HA 0.162 4.481 4.320 -0.000 0.000 0.280 286 K C 0.433 177.022 176.600 -0.018 0.000 1.045 286 K CA 0.191 56.473 56.287 -0.008 0.000 1.059 286 K CB -0.076 32.421 32.500 -0.005 0.000 0.901 286 K HN 0.642 nan 8.250 nan 0.000 0.475 287 R N 1.248 121.731 120.500 -0.029 0.000 3.267 287 R HA -0.180 4.160 4.340 -0.000 0.000 0.254 287 R C 0.059 176.328 176.300 -0.052 0.000 0.993 287 R CA 0.437 56.513 56.100 -0.040 0.000 0.670 287 R CB -1.907 28.378 30.300 -0.026 0.000 1.125 287 R HN 0.821 nan 8.270 nan 0.000 0.434 288 G N -0.722 108.034 108.800 -0.074 0.000 2.471 288 G HA2 0.386 4.346 3.960 -0.000 0.000 0.332 288 G HA3 0.386 4.346 3.960 -0.000 0.000 0.332 288 G C 0.788 175.601 174.900 -0.146 0.000 1.176 288 G CA -0.184 44.866 45.100 -0.083 0.000 0.949 288 G HN 0.187 nan 8.290 nan 0.000 0.488 289 S N -0.924 114.705 115.700 -0.119 0.000 2.603 289 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 289 S C 0.837 175.288 174.600 -0.250 0.000 0.972 289 S CA 0.591 58.709 58.200 -0.137 0.000 0.935 289 S CB -0.583 62.597 63.200 -0.034 0.000 0.769 289 S HN 0.811 nan 8.310 nan 0.000 0.536 290 N N 0.591 119.138 118.700 -0.254 0.000 2.756 290 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 290 N C 0.913 176.354 175.510 -0.115 0.000 1.062 290 N CA 0.107 53.001 53.050 -0.260 0.000 0.696 290 N CB -1.337 36.821 38.487 -0.549 0.000 0.946 290 N HN 0.574 nan 8.380 nan 0.000 0.548 291 A N 0.168 122.944 122.820 -0.073 0.000 1.869 291 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 291 A C 2.165 179.739 177.584 -0.017 0.000 1.203 291 A CA 2.405 54.427 52.037 -0.025 0.000 0.638 291 A CB -0.637 18.348 19.000 -0.025 0.000 0.831 291 A HN 0.498 nan 8.150 nan 0.000 0.450 292 T N -0.780 113.748 114.554 -0.044 0.000 3.148 292 T HA 0.119 4.469 4.350 -0.000 0.000 0.253 292 T C 0.728 175.411 174.700 -0.029 0.000 1.134 292 T CA 0.836 62.913 62.100 -0.039 0.000 1.051 292 T CB -0.618 68.210 68.868 -0.065 0.000 0.959 292 T HN 0.406 nan 8.240 nan 0.000 0.525 293 S N 0.773 116.462 115.700 -0.017 0.000 2.416 293 S HA 0.274 4.744 4.470 -0.000 0.000 0.287 293 S C 1.572 176.217 174.600 0.077 0.000 1.139 293 S CA -0.078 58.137 58.200 0.025 0.000 1.058 293 S CB 0.821 64.044 63.200 0.040 0.000 0.967 293 S HN 0.448 nan 8.310 nan 0.000 0.495 294 S N 5.397 121.131 115.700 0.057 0.000 2.461 294 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 294 S C 1.607 176.233 174.600 0.044 0.000 1.005 294 S CA 0.330 58.559 58.200 0.049 0.000 0.942 294 S CB -0.397 62.823 63.200 0.032 0.000 0.776 294 S HN 0.752 nan 8.310 nan 0.000 0.514 295 L N -0.673 120.582 121.223 0.053 0.000 2.095 295 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 295 L C 2.484 179.369 176.870 0.025 0.000 1.080 295 L CA 1.339 56.176 54.840 -0.006 0.000 0.759 295 L CB -0.484 41.561 42.059 -0.024 0.000 0.914 295 L HN 0.337 nan 8.230 nan 0.000 0.439 296 Y N 0.384 120.709 120.300 0.040 0.000 2.145 296 Y HA -0.353 4.197 4.550 -0.000 0.000 0.286 296 Y C 2.778 178.759 175.900 0.136 0.000 1.145 296 Y CA 1.798 59.987 58.100 0.148 0.000 1.148 296 Y CB 0.097 38.634 38.460 0.129 0.000 0.981 296 Y HN 0.137 nan 8.280 nan 0.000 0.507 297 Q N 0.001 119.956 119.800 0.258 0.000 2.170 297 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 297 Q C 2.239 178.263 176.000 0.040 0.000 0.976 297 Q CA 1.591 57.491 55.803 0.161 0.000 0.858 297 Q CB -0.505 28.300 28.738 0.113 0.000 0.907 297 Q HN 0.543 nan 8.270 nan 0.000 0.433 298 A N -1.126 121.683 122.820 -0.018 0.000 2.014 298 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 298 A C 2.157 179.636 177.584 -0.176 0.000 1.163 298 A CA 1.220 53.207 52.037 -0.083 0.000 0.652 298 A CB -0.336 18.611 19.000 -0.087 0.000 0.808 298 A HN 0.244 nan 8.150 nan 0.000 0.449 299 V N -0.411 119.331 119.914 -0.286 0.000 2.346 299 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 299 V C 3.040 178.856 176.094 -0.464 0.000 1.037 299 V CA 1.547 63.531 62.300 -0.528 0.000 1.029 299 V CB -1.031 30.195 31.823 -0.997 0.000 0.663 299 V HN 0.579 nan 8.190 nan 0.000 0.454 300 A N -0.035 122.648 122.820 -0.228 0.000 1.903 300 A HA -0.358 3.962 4.320 -0.000 0.000 0.219 300 A C 2.159 179.698 177.584 -0.076 0.000 1.191 300 A CA 2.621 54.674 52.037 0.028 0.000 0.638 300 A CB -0.625 18.501 19.000 0.211 0.000 0.823 300 A HN 0.448 nan 8.150 nan 0.000 0.451 301 K N -0.776 119.584 120.400 -0.066 0.000 2.015 301 K HA -0.161 4.159 4.320 -0.000 0.000 0.220 301 K C 1.889 178.411 176.600 -0.130 0.000 1.055 301 K CA 2.105 58.363 56.287 -0.048 0.000 0.951 301 K CB -1.051 31.422 32.500 -0.045 0.000 0.725 301 K HN 0.418 nan 8.250 nan 0.000 0.449 302 G N -1.371 107.307 108.800 -0.202 0.000 2.712 302 G HA2 0.101 4.061 3.960 -0.000 0.000 0.212 302 G HA3 0.101 4.061 3.960 -0.000 0.000 0.212 302 G C -0.400 174.254 174.900 -0.411 0.000 1.142 302 G CA 0.087 45.046 45.100 -0.234 0.000 0.789 302 G HN 0.140 nan 8.290 nan 0.000 0.535 303 V N 2.110 121.700 119.914 -0.541 0.000 2.487 303 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 303 V C 0.473 176.241 176.094 -0.543 0.000 1.028 303 V CA -1.149 60.838 62.300 -0.521 0.000 0.860 303 V CB 1.296 32.868 31.823 -0.419 0.000 0.991 303 V HN 0.375 nan 8.190 nan 0.000 0.427 304 H N 3.753 122.842 119.070 0.032 0.000 4.157 304 H HA 0.058 4.614 4.556 -0.000 0.000 0.270 304 H C 0.868 176.258 175.328 0.104 0.000 1.125 304 H CA 0.254 56.339 56.048 0.061 0.000 1.099 304 H CB -0.462 29.323 29.762 0.038 0.000 1.985 304 H HN 0.716 nan 8.280 nan 0.000 1.251 305 Q N 0.897 120.801 119.800 0.173 0.000 2.157 305 Q HA -0.183 4.157 4.340 -0.000 0.000 0.397 305 Q C -2.208 173.848 176.000 0.094 0.000 1.137 305 Q CA 0.222 56.091 55.803 0.109 0.000 0.772 305 Q CB -2.375 26.411 28.738 0.080 0.000 3.975 305 Q HN 0.354 nan 8.270 nan 0.000 0.644 306 P HA 0.340 nan 4.420 nan 0.000 0.275 306 P C -0.907 176.438 177.300 0.075 0.000 1.227 306 P CA 0.081 63.181 63.100 -0.001 0.000 0.781 306 P CB 0.203 31.907 31.700 0.006 0.000 0.906 307 F N -0.786 119.145 119.950 -0.031 0.000 2.799 307 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 307 F C -2.116 173.667 175.800 -0.029 0.000 1.155 307 F CA -0.987 56.966 58.000 -0.077 0.000 0.916 307 F CB 1.304 40.208 39.000 -0.161 0.000 1.294 307 F HN 0.140 nan 8.300 nan 0.000 0.447 308 D N 0.778 121.359 120.400 0.302 0.000 2.596 308 D HA 0.765 5.405 4.640 -0.000 0.000 0.234 308 D C -1.641 174.869 176.300 0.349 0.000 1.181 308 D CA -0.340 53.844 54.000 0.306 0.000 0.856 308 D CB 2.808 43.730 40.800 0.203 0.000 1.498 308 D HN 0.966 nan 8.370 nan 0.000 0.446 309 V N -0.197 119.928 119.914 0.351 0.000 2.969 309 V HA 0.909 5.029 4.120 -0.000 0.000 0.304 309 V C -0.706 175.541 176.094 0.254 0.000 1.192 309 V CA -0.896 61.550 62.300 0.242 0.000 0.962 309 V CB 1.250 33.125 31.823 0.087 0.000 1.045 309 V HN 0.759 nan 8.190 nan 0.000 0.428 310 S N 1.294 117.141 115.700 0.245 0.000 2.550 310 S HA 0.908 5.377 4.470 -0.000 0.000 0.270 310 S C -0.313 174.417 174.600 0.217 0.000 1.145 310 S CA -0.320 58.000 58.200 0.199 0.000 0.852 310 S CB 1.616 64.916 63.200 0.167 0.000 1.119 310 S HN 2.248 nan 8.310 nan 0.000 0.465 311 A N 1.385 124.292 122.820 0.146 0.000 2.462 311 A HA 0.609 4.929 4.320 -0.000 0.000 0.243 311 A C -0.637 177.023 177.584 0.127 0.000 1.076 311 A CA -0.217 51.880 52.037 0.101 0.000 0.773 311 A CB -0.309 18.773 19.000 0.137 0.000 1.010 311 A HN 1.118 nan 8.150 nan 0.000 0.493 312 F N 2.824 122.687 119.950 -0.145 0.000 2.482 312 F HA 0.546 5.073 4.527 -0.000 0.000 0.331 312 F C -0.175 175.588 175.800 -0.062 0.000 1.115 312 F CA -0.623 57.334 58.000 -0.072 0.000 0.955 312 F CB 1.402 40.373 39.000 -0.048 0.000 1.136 312 F HN 0.653 nan 8.300 nan 0.000 0.452 313 N N 4.826 123.232 118.700 -0.489 0.000 2.519 313 N HA 0.624 5.364 4.740 -0.000 0.000 0.291 313 N C -2.228 173.047 175.510 -0.392 0.000 1.107 313 N CA -0.311 52.669 53.050 -0.117 0.000 0.904 313 N CB 1.730 40.319 38.487 0.170 0.000 1.500 313 N HN 0.811 nan 8.380 nan 0.000 0.510 314 A N 2.231 124.879 122.820 -0.287 0.000 2.385 314 A HA 0.564 4.884 4.320 -0.000 0.000 0.290 314 A C -0.815 176.526 177.584 -0.405 0.000 1.094 314 A CA -0.576 51.248 52.037 -0.356 0.000 0.729 314 A CB 0.989 19.891 19.000 -0.163 0.000 1.194 314 A HN 0.591 nan 8.150 nan 0.000 0.442 315 S N 1.931 117.316 115.700 -0.525 0.000 2.513 315 S HA 0.891 5.361 4.470 -0.000 0.000 0.299 315 S C -0.829 173.430 174.600 -0.567 0.000 1.087 315 S CA -0.494 57.438 58.200 -0.446 0.000 1.012 315 S CB 0.897 63.983 63.200 -0.190 0.000 1.044 315 S HN 0.573 nan 8.310 nan 0.000 0.485 316 Y N 0.361 120.687 120.300 0.042 0.000 2.753 316 Y HA 0.468 5.018 4.550 -0.000 0.000 0.324 316 Y C 2.099 178.011 175.900 0.020 0.000 1.147 316 Y CA -0.658 57.456 58.100 0.023 0.000 1.173 316 Y CB 1.120 39.582 38.460 0.004 0.000 1.361 316 Y HN 0.786 nan 8.280 nan 0.000 0.545 317 S N -0.398 115.424 115.700 0.204 0.000 2.399 317 S HA -0.177 4.292 4.470 -0.000 0.000 0.231 317 S C 0.474 175.136 174.600 0.103 0.000 1.022 317 S CA 1.839 60.111 58.200 0.120 0.000 0.983 317 S CB -0.371 62.894 63.200 0.109 0.000 0.803 317 S HN 0.805 nan 8.310 nan 0.000 0.480 318 D N -0.733 119.738 120.400 0.117 0.000 2.692 318 D HA 0.488 5.128 4.640 -0.000 0.000 0.290 318 D C -0.014 176.367 176.300 0.134 0.000 1.455 318 D CA -0.218 53.842 54.000 0.101 0.000 0.796 318 D CB 0.147 40.994 40.800 0.078 0.000 1.131 318 D HN 0.278 nan 8.370 nan 0.000 0.467 319 S N -1.684 114.126 115.700 0.183 0.000 2.671 319 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 319 S C -1.529 173.221 174.600 0.251 0.000 1.166 319 S CA -0.176 58.168 58.200 0.240 0.000 0.868 319 S CB 1.082 64.511 63.200 0.383 0.000 1.190 319 S HN 0.660 nan 8.310 nan 0.000 0.494 320 G N 0.504 109.462 108.800 0.263 0.000 2.616 320 G HA2 0.547 4.506 3.960 -0.000 0.000 0.294 320 G HA3 0.547 4.506 3.960 -0.000 0.000 0.294 320 G C -2.385 172.623 174.900 0.181 0.000 1.489 320 G CA -0.602 44.590 45.100 0.153 0.000 0.836 320 G HN 0.687 nan 8.290 nan 0.000 0.527 321 L N 1.104 122.454 121.223 0.212 0.000 2.349 321 L HA 0.686 5.026 4.340 -0.000 0.000 0.278 321 L C -1.195 175.825 176.870 0.250 0.000 0.996 321 L CA -0.793 54.197 54.840 0.250 0.000 0.825 321 L CB 1.918 44.208 42.059 0.386 0.000 1.243 321 L HN 0.575 nan 8.230 nan 0.000 0.412 322 F N 2.456 122.446 119.950 0.065 0.000 2.576 322 F HA 0.883 5.409 4.527 -0.000 0.000 0.313 322 F C 0.142 176.046 175.800 0.173 0.000 1.078 322 F CA 0.111 58.174 58.000 0.104 0.000 0.921 322 F CB 2.177 41.164 39.000 -0.022 0.000 1.232 322 F HN 0.518 nan 8.300 nan 0.000 0.459 323 G N 3.037 111.024 108.800 -1.355 0.000 2.591 323 G HA2 0.320 4.280 3.960 -0.000 0.000 0.104 323 G HA3 0.320 4.280 3.960 -0.000 0.000 0.104 323 G C -1.737 172.709 174.900 -0.757 0.000 1.097 323 G CA -0.061 44.286 45.100 -1.256 0.000 1.076 323 G HN 1.106 nan 8.290 nan 0.000 0.485 324 F N -1.499 118.241 119.950 -0.350 0.000 2.643 324 F HA 0.876 5.403 4.527 -0.000 0.000 0.314 324 F C -1.384 174.405 175.800 -0.019 0.000 1.096 324 F CA -2.004 55.918 58.000 -0.130 0.000 0.953 324 F CB 1.798 40.719 39.000 -0.131 0.000 1.345 324 F HN 0.625 nan 8.300 nan 0.000 0.468 325 Y N 1.273 121.705 120.300 0.220 0.000 2.361 325 Y HA 0.604 5.154 4.550 -0.000 0.000 0.337 325 Y C -0.662 175.343 175.900 0.175 0.000 0.965 325 Y CA -0.482 57.683 58.100 0.108 0.000 1.091 325 Y CB 1.799 40.309 38.460 0.083 0.000 1.182 325 Y HN 0.977 nan 8.280 nan 0.000 0.450 326 T N 4.744 119.250 114.554 -0.079 0.000 2.863 326 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 326 T C -0.946 173.653 174.700 -0.168 0.000 1.009 326 T CA -0.705 61.385 62.100 -0.017 0.000 0.989 326 T CB 1.313 70.170 68.868 -0.018 0.000 1.004 326 T HN 0.520 nan 8.240 nan 0.000 0.455 327 I N 3.162 123.681 120.570 -0.084 0.000 2.418 327 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 327 I C 0.031 176.095 176.117 -0.089 0.000 1.008 327 I CA -0.602 60.546 61.300 -0.252 0.000 1.104 327 I CB 1.872 39.692 38.000 -0.299 0.000 1.264 327 I HN 1.010 nan 8.210 nan 0.000 0.438 328 S N 3.804 119.447 115.700 -0.095 0.000 2.671 328 S HA 0.549 5.018 4.470 -0.000 0.000 0.277 328 S C -0.947 173.644 174.600 -0.015 0.000 1.165 328 S CA -1.098 57.093 58.200 -0.015 0.000 0.822 328 S CB 1.631 64.814 63.200 -0.028 0.000 1.150 328 S HN 0.425 nan 8.310 nan 0.000 0.479 329 Q N 0.577 120.381 119.800 0.007 0.000 2.361 329 Q HA 0.561 4.901 4.340 -0.000 0.000 0.276 329 Q C 1.459 177.457 176.000 -0.002 0.000 1.022 329 Q CA 0.704 56.511 55.803 0.007 0.000 0.898 329 Q CB 0.539 29.283 28.738 0.011 0.000 1.246 329 Q HN 0.915 nan 8.270 nan 0.000 0.410 330 A N 2.788 125.617 122.820 0.014 0.000 1.915 330 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 330 A C 1.865 179.475 177.584 0.042 0.000 1.198 330 A CA 2.381 54.438 52.037 0.034 0.000 0.647 330 A CB -1.080 17.954 19.000 0.056 0.000 0.825 330 A HN 0.834 nan 8.150 nan 0.000 0.456 331 A N -1.349 121.464 122.820 -0.012 0.000 2.066 331 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 331 A C 2.076 179.563 177.584 -0.163 0.000 1.157 331 A CA 1.663 53.604 52.037 -0.161 0.000 0.670 331 A CB -0.357 18.525 19.000 -0.197 0.000 0.804 331 A HN 0.460 nan 8.150 nan 0.000 0.453 332 S N -0.547 115.101 115.700 -0.088 0.000 2.540 332 S HA 0.395 4.865 4.470 -0.000 0.000 0.218 332 S C 1.850 176.398 174.600 -0.087 0.000 0.977 332 S CA 0.334 58.477 58.200 -0.094 0.000 0.918 332 S CB 0.212 63.364 63.200 -0.079 0.000 0.806 332 S HN 0.710 nan 8.310 nan 0.000 0.496 333 A N 2.330 125.117 122.820 -0.055 0.000 1.859 333 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 333 A C 2.311 179.858 177.584 -0.061 0.000 1.198 333 A CA 2.015 54.018 52.037 -0.057 0.000 0.629 333 A CB -1.595 17.382 19.000 -0.037 0.000 0.830 333 A HN 0.515 nan 8.150 nan 0.000 0.446 334 G N -0.319 108.461 108.800 -0.034 0.000 2.476 334 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 334 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 334 G C 1.118 175.988 174.900 -0.050 0.000 1.164 334 G CA 1.407 46.492 45.100 -0.025 0.000 0.768 334 G HN 0.498 nan 8.290 nan 0.000 0.560 335 D N 0.116 120.467 120.400 -0.082 0.000 2.117 335 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 335 D C 2.737 178.932 176.300 -0.175 0.000 0.987 335 D CA 0.713 54.642 54.000 -0.118 0.000 0.829 335 D CB -0.569 40.149 40.800 -0.136 0.000 0.961 335 D HN 0.223 nan 8.370 nan 0.000 0.460 336 V N 1.069 120.861 119.914 -0.203 0.000 2.358 336 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 336 V C 2.456 178.418 176.094 -0.220 0.000 1.047 336 V CA 1.079 63.201 62.300 -0.295 0.000 1.035 336 V CB -0.328 31.304 31.823 -0.319 0.000 0.658 336 V HN 0.192 nan 8.190 nan 0.000 0.452 337 I N -0.374 120.138 120.570 -0.097 0.000 2.252 337 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 337 I C 2.499 178.648 176.117 0.053 0.000 1.102 337 I CA 1.534 62.849 61.300 0.024 0.000 1.385 337 I CB -0.436 37.609 38.000 0.075 0.000 1.064 337 I HN 0.268 nan 8.210 nan 0.000 0.414 338 K N 1.082 121.499 120.400 0.028 0.000 2.097 338 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 338 K C 2.285 178.892 176.600 0.011 0.000 1.050 338 K CA 1.383 57.717 56.287 0.079 0.000 0.938 338 K CB -0.244 32.287 32.500 0.051 0.000 0.718 338 K HN 0.288 nan 8.250 nan 0.000 0.442 339 A N 1.961 124.721 122.820 -0.100 0.000 1.873 339 A HA -0.102 4.217 4.320 -0.000 0.000 0.215 339 A C 2.454 179.928 177.584 -0.184 0.000 1.186 339 A CA 1.762 53.709 52.037 -0.149 0.000 0.616 339 A CB -0.761 18.104 19.000 -0.226 0.000 0.823 339 A HN 0.307 nan 8.150 nan 0.000 0.442 340 A N -0.955 121.677 122.820 -0.313 0.000 1.849 340 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 340 A C 2.171 179.538 177.584 -0.362 0.000 1.202 340 A CA 1.983 53.668 52.037 -0.588 0.000 0.629 340 A CB -1.137 17.160 19.000 -1.171 0.000 0.834 340 A HN 0.670 nan 8.150 nan 0.000 0.447 341 Y N 1.275 121.452 120.300 -0.204 0.000 2.030 341 Y HA -0.290 4.260 4.550 -0.000 0.000 0.274 341 Y C 2.217 178.194 175.900 0.128 0.000 1.153 341 Y CA 1.849 60.089 58.100 0.233 0.000 1.115 341 Y CB -1.329 37.327 38.460 0.326 0.000 0.969 341 Y HN 0.525 nan 8.280 nan 0.000 0.488 342 N N -0.623 118.108 118.700 0.051 0.000 2.133 342 N HA -0.302 4.438 4.740 -0.000 0.000 0.193 342 N C 1.896 177.386 175.510 -0.033 0.000 1.012 342 N CA 1.149 54.154 53.050 -0.076 0.000 0.871 342 N CB -0.221 38.227 38.487 -0.066 0.000 1.011 342 N HN 0.342 nan 8.380 nan 0.000 0.435 343 Q N 1.040 120.826 119.800 -0.022 0.000 2.045 343 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 343 Q C 2.187 178.211 176.000 0.039 0.000 0.991 343 Q CA 1.275 57.067 55.803 -0.018 0.000 0.851 343 Q CB -0.612 28.088 28.738 -0.063 0.000 0.911 343 Q HN 0.246 nan 8.270 nan 0.000 0.418 344 V N 0.845 120.825 119.914 0.109 0.000 2.343 344 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 344 V C 2.397 178.595 176.094 0.174 0.000 1.051 344 V CA 1.996 64.414 62.300 0.196 0.000 1.036 344 V CB -0.458 31.587 31.823 0.371 0.000 0.654 344 V HN 0.344 nan 8.190 nan 0.000 0.451 345 K N -0.673 119.795 120.400 0.113 0.000 2.103 345 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 345 K C 2.320 178.929 176.600 0.016 0.000 1.048 345 K CA 1.834 58.133 56.287 0.021 0.000 0.930 345 K CB -0.379 32.041 32.500 -0.133 0.000 0.716 345 K HN 0.405 nan 8.250 nan 0.000 0.444 346 T N 0.846 115.406 114.554 0.010 0.000 2.867 346 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 346 T C 1.669 176.379 174.700 0.016 0.000 1.057 346 T CA 1.169 63.271 62.100 0.003 0.000 1.136 346 T CB -0.052 68.812 68.868 -0.006 0.000 0.874 346 T HN 0.339 nan 8.240 nan 0.000 0.466 347 I N -0.025 120.566 120.570 0.036 0.000 3.030 347 I HA 0.346 4.516 4.170 -0.000 0.000 0.270 347 I C 2.215 178.350 176.117 0.030 0.000 1.211 347 I CA 0.977 62.295 61.300 0.030 0.000 1.479 347 I CB -0.282 37.738 38.000 0.034 0.000 1.105 347 I HN 0.068 nan 8.210 nan 0.000 0.447 348 A N 0.240 123.092 122.820 0.054 0.000 2.014 348 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 348 A C 2.254 179.852 177.584 0.023 0.000 1.163 348 A CA 1.388 53.454 52.037 0.049 0.000 0.652 348 A CB -0.622 18.431 19.000 0.089 0.000 0.808 348 A HN 0.622 nan 8.150 nan 0.000 0.449 349 Q N -1.889 117.920 119.800 0.016 0.000 2.369 349 Q HA 0.184 4.524 4.340 -0.000 0.000 0.206 349 Q C 1.298 177.299 176.000 0.000 0.000 0.963 349 Q CA 0.821 56.626 55.803 0.004 0.000 0.894 349 Q CB 0.092 28.828 28.738 -0.003 0.000 0.965 349 Q HN 0.824 nan 8.270 nan 0.000 0.475 350 G N 0.121 108.921 108.800 0.000 0.000 2.421 350 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.188 350 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.188 350 G C -0.239 174.658 174.900 -0.004 0.000 1.001 350 G CA -0.412 44.685 45.100 -0.004 0.000 0.693 350 G HN 0.312 nan 8.290 nan 0.000 0.479 351 N N 0.927 119.626 118.700 -0.002 0.000 3.027 351 N HA 0.458 5.198 4.740 -0.000 0.000 0.309 351 N C -0.519 174.991 175.510 -0.000 0.000 1.222 351 N CA 0.328 53.377 53.050 -0.002 0.000 1.187 351 N CB 0.546 39.032 38.487 -0.002 0.000 1.458 351 N HN 0.447 nan 8.380 nan 0.000 0.535 352 L N 0.512 121.733 121.223 -0.004 0.000 2.438 352 L HA 0.481 4.821 4.340 -0.000 0.000 0.270 352 L C -0.285 176.581 176.870 -0.006 0.000 0.972 352 L CA -0.712 54.126 54.840 -0.004 0.000 0.831 352 L CB 1.687 43.741 42.059 -0.009 0.000 1.273 352 L HN 0.187 nan 8.230 nan 0.000 0.405 353 S N 3.236 118.934 115.700 -0.004 0.000 2.585 353 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 353 S C 0.853 175.449 174.600 -0.007 0.000 1.241 353 S CA -0.319 57.878 58.200 -0.005 0.000 1.041 353 S CB 1.040 64.238 63.200 -0.003 0.000 0.987 353 S HN 0.850 nan 8.310 nan 0.000 0.512 354 N N 2.687 121.382 118.700 -0.009 0.000 2.061 354 N HA -0.070 4.670 4.740 -0.000 0.000 0.193 354 N C -1.111 174.394 175.510 -0.008 0.000 1.030 354 N CA 1.651 54.695 53.050 -0.010 0.000 0.856 354 N CB -1.270 37.210 38.487 -0.011 0.000 1.023 354 N HN 0.498 nan 8.380 nan 0.000 0.424 355 P HA -0.067 nan 4.420 nan 0.000 0.221 355 P C 0.642 177.941 177.300 -0.002 0.000 1.145 355 P CA 1.070 64.168 63.100 -0.004 0.000 0.795 355 P CB -0.036 31.662 31.700 -0.003 0.000 0.775 356 D N -0.971 119.428 120.400 -0.001 0.000 2.085 356 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 356 D C 2.098 178.401 176.300 0.004 0.000 0.981 356 D CA 1.049 55.050 54.000 0.003 0.000 0.834 356 D CB -0.851 39.952 40.800 0.005 0.000 0.992 356 D HN -0.065 nan 8.370 nan 0.000 0.457 357 V N 1.015 120.928 119.914 -0.002 0.000 2.324 357 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 357 V C 2.532 178.622 176.094 -0.007 0.000 1.060 357 V CA 1.593 63.889 62.300 -0.007 0.000 1.042 357 V CB -0.530 31.282 31.823 -0.019 0.000 0.650 357 V HN 0.109 nan 8.190 nan 0.000 0.450 358 Q N 0.357 120.152 119.800 -0.008 0.000 2.061 358 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 358 Q C 2.216 178.214 176.000 -0.002 0.000 0.984 358 Q CA 2.326 58.124 55.803 -0.008 0.000 0.846 358 Q CB -0.754 27.980 28.738 -0.007 0.000 0.902 358 Q HN 0.633 nan 8.270 nan 0.000 0.421 359 A N -0.189 122.633 122.820 0.003 0.000 1.972 359 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 359 A C 2.199 179.796 177.584 0.022 0.000 1.169 359 A CA 1.756 53.799 52.037 0.009 0.000 0.635 359 A CB -0.967 18.036 19.000 0.005 0.000 0.810 359 A HN 0.462 nan 8.150 nan 0.000 0.446 360 A N 0.048 122.886 122.820 0.029 0.000 1.841 360 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 360 A C 2.064 179.643 177.584 -0.009 0.000 1.195 360 A CA 1.828 53.900 52.037 0.059 0.000 0.611 360 A CB -0.570 18.475 19.000 0.076 0.000 0.835 360 A HN 0.492 nan 8.150 nan 0.000 0.443 361 K N -0.062 120.321 120.400 -0.029 0.000 2.107 361 K HA -0.254 4.066 4.320 -0.000 0.000 0.211 361 K C 1.845 178.415 176.600 -0.050 0.000 1.049 361 K CA 2.076 58.328 56.287 -0.058 0.000 0.927 361 K CB -0.428 32.047 32.500 -0.042 0.000 0.714 361 K HN 0.674 nan 8.250 nan 0.000 0.452 362 N N 0.365 119.056 118.700 -0.015 0.000 2.058 362 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 362 N C 1.601 177.125 175.510 0.023 0.000 1.037 362 N CA 1.280 54.334 53.050 0.006 0.000 0.848 362 N CB -0.042 38.458 38.487 0.021 0.000 1.021 362 N HN 0.153 nan 8.380 nan 0.000 0.422 363 K N 0.631 121.066 120.400 0.058 0.000 2.020 363 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 363 K C 1.972 178.565 176.600 -0.012 0.000 1.050 363 K CA 1.013 57.394 56.287 0.157 0.000 0.929 363 K CB -0.400 32.314 32.500 0.356 0.000 0.714 363 K HN 0.073 nan 8.250 nan 0.000 0.443 364 L N 2.083 123.105 121.223 -0.335 0.000 1.971 364 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 364 L C 1.937 178.746 176.870 -0.102 0.000 1.072 364 L CA 1.914 56.493 54.840 -0.433 0.000 0.758 364 L CB -0.582 41.211 42.059 -0.443 0.000 0.889 364 L HN 0.057 nan 8.230 nan 0.000 0.433 365 K N -0.845 119.521 120.400 -0.058 0.000 1.991 365 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 365 K C 2.062 178.700 176.600 0.064 0.000 1.049 365 K CA 1.775 58.075 56.287 0.020 0.000 0.932 365 K CB -0.594 31.909 32.500 0.005 0.000 0.717 365 K HN 0.471 nan 8.250 nan 0.000 0.441 366 A N 0.922 123.767 122.820 0.042 0.000 1.978 366 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 366 A C 2.352 179.964 177.584 0.047 0.000 1.170 366 A CA 2.086 54.150 52.037 0.045 0.000 0.636 366 A CB -1.281 17.748 19.000 0.048 0.000 0.810 366 A HN 0.483 nan 8.150 nan 0.000 0.448 367 G N -1.588 107.249 108.800 0.062 0.000 2.433 367 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 367 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 367 G C 1.556 176.512 174.900 0.093 0.000 1.186 367 G CA 1.243 46.388 45.100 0.076 0.000 0.779 367 G HN 0.566 nan 8.290 nan 0.000 0.543 368 Y N 1.222 121.522 120.300 0.001 0.000 2.128 368 Y HA -0.062 4.488 4.550 -0.000 0.000 0.284 368 Y C 2.647 178.561 175.900 0.024 0.000 1.154 368 Y CA 1.419 59.525 58.100 0.011 0.000 1.149 368 Y CB -0.487 37.969 38.460 -0.007 0.000 0.976 368 Y HN 0.110 nan 8.280 nan 0.000 0.505 369 L N -0.543 120.685 121.223 0.008 0.000 2.021 369 L HA -0.361 3.979 4.340 -0.000 0.000 0.215 369 L C 2.600 179.402 176.870 -0.113 0.000 1.074 369 L CA 2.209 57.004 54.840 -0.075 0.000 0.760 369 L CB -0.519 41.549 42.059 0.014 0.000 0.889 369 L HN 0.349 nan 8.230 nan 0.000 0.433 370 M N -1.043 118.520 119.600 -0.062 0.000 2.175 370 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 370 M C 2.544 178.804 176.300 -0.068 0.000 1.063 370 M CA 1.855 57.123 55.300 -0.053 0.000 1.119 370 M CB -0.301 32.280 32.600 -0.032 0.000 1.377 370 M HN 0.401 nan 8.290 nan 0.000 0.415 371 S N 0.229 115.876 115.700 -0.088 0.000 2.419 371 S HA -0.069 4.400 4.470 -0.000 0.000 0.233 371 S C 1.333 175.885 174.600 -0.080 0.000 1.016 371 S CA 1.089 59.248 58.200 -0.069 0.000 0.974 371 S CB -0.843 62.332 63.200 -0.040 0.000 0.786 371 S HN 0.448 nan 8.310 nan 0.000 0.492 372 V N -1.336 118.485 119.914 -0.156 0.000 3.039 372 V HA 0.478 4.598 4.120 -0.000 0.000 0.369 372 V C 1.347 177.430 176.094 -0.018 0.000 1.344 372 V CA 0.004 62.279 62.300 -0.042 0.000 1.270 372 V CB -0.464 31.327 31.823 -0.052 0.000 1.284 372 V HN 0.402 nan 8.190 nan 0.000 0.518 373 E N 1.869 122.045 120.200 -0.039 0.000 2.076 373 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 373 E C 1.492 178.073 176.600 -0.031 0.000 0.979 373 E CA 1.058 57.431 56.400 -0.044 0.000 0.807 373 E CB 0.195 29.873 29.700 -0.037 0.000 0.761 373 E HN 0.860 nan 8.360 nan 0.000 0.454 374 S N -0.549 115.152 115.700 0.002 0.000 2.707 374 S HA 0.116 4.586 4.470 -0.000 0.000 0.276 374 S C 1.176 175.811 174.600 0.058 0.000 1.179 374 S CA -0.092 58.118 58.200 0.017 0.000 0.992 374 S CB 1.547 64.761 63.200 0.025 0.000 1.030 374 S HN 0.186 nan 8.310 nan 0.000 0.554 375 S N -0.019 115.719 115.700 0.063 0.000 2.406 375 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 375 S C 1.658 176.354 174.600 0.160 0.000 1.020 375 S CA 0.899 59.173 58.200 0.124 0.000 0.965 375 S CB -0.980 62.273 63.200 0.089 0.000 0.798 375 S HN 0.938 nan 8.310 nan 0.000 0.488 376 E N 1.357 121.622 120.200 0.108 0.000 2.268 376 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 376 E C 1.917 178.587 176.600 0.117 0.000 0.995 376 E CA 1.085 57.547 56.400 0.103 0.000 0.836 376 E CB -0.824 28.916 29.700 0.067 0.000 0.763 376 E HN 0.579 nan 8.360 nan 0.000 0.491 377 G N -0.287 108.584 108.800 0.118 0.000 2.744 377 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.211 377 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.211 377 G C 1.081 176.064 174.900 0.138 0.000 1.146 377 G CA 0.156 45.319 45.100 0.104 0.000 0.787 377 G HN 0.329 nan 8.290 nan 0.000 0.534 378 F N 0.805 120.766 119.950 0.017 0.000 2.219 378 F HA 0.247 4.774 4.527 -0.000 0.000 0.294 378 F C 2.114 177.938 175.800 0.041 0.000 1.086 378 F CA 0.355 58.364 58.000 0.015 0.000 1.330 378 F CB -0.144 38.856 39.000 0.001 0.000 1.047 378 F HN 0.049 nan 8.300 nan 0.000 0.495 379 L N 0.982 122.231 121.223 0.044 0.000 2.042 379 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 379 L C 1.960 178.833 176.870 0.005 0.000 1.076 379 L CA 2.506 57.343 54.840 -0.006 0.000 0.749 379 L CB -0.965 41.199 42.059 0.175 0.000 0.893 379 L HN 0.320 nan 8.230 nan 0.000 0.432 380 D N -1.472 118.993 120.400 0.109 0.000 2.183 380 D HA -0.229 4.411 4.640 -0.000 0.000 0.203 380 D C 2.048 178.317 176.300 -0.051 0.000 0.969 380 D CA 1.039 55.144 54.000 0.175 0.000 0.842 380 D CB 0.095 41.015 40.800 0.201 0.000 0.957 380 D HN 0.445 nan 8.370 nan 0.000 0.484 381 E N -0.190 119.961 120.200 -0.082 0.000 2.028 381 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 381 E C 2.080 178.581 176.600 -0.164 0.000 0.984 381 E CA 1.322 57.685 56.400 -0.062 0.000 0.800 381 E CB -0.418 29.295 29.700 0.022 0.000 0.758 381 E HN 0.165 nan 8.360 nan 0.000 0.448 382 V N 0.787 120.501 119.914 -0.334 0.000 2.282 382 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 382 V C 2.378 178.249 176.094 -0.373 0.000 1.057 382 V CA 2.083 64.188 62.300 -0.324 0.000 1.032 382 V CB -1.358 30.113 31.823 -0.587 0.000 0.645 382 V HN 0.527 nan 8.190 nan 0.000 0.447 383 G N -0.262 108.099 108.800 -0.731 0.000 2.440 383 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 383 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 383 G C 1.772 176.140 174.900 -0.886 0.000 1.154 383 G CA 1.249 45.469 45.100 -1.466 0.000 0.767 383 G HN 0.566 nan 8.290 nan 0.000 0.552 384 S N 0.205 115.593 115.700 -0.520 0.000 2.406 384 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 384 S C 2.235 176.777 174.600 -0.097 0.000 1.020 384 S CA 0.976 59.068 58.200 -0.179 0.000 0.965 384 S CB -0.159 63.017 63.200 -0.040 0.000 0.798 384 S HN 0.488 nan 8.310 nan 0.000 0.488 385 Q N 1.037 120.782 119.800 -0.092 0.000 2.079 385 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 385 Q C 2.609 178.615 176.000 0.011 0.000 0.974 385 Q CA 1.280 57.069 55.803 -0.023 0.000 0.840 385 Q CB -0.429 28.317 28.738 0.013 0.000 0.898 385 Q HN 0.611 nan 8.270 nan 0.000 0.430 386 A N 1.049 123.881 122.820 0.021 0.000 1.892 386 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 386 A C 2.026 179.654 177.584 0.072 0.000 1.188 386 A CA 1.374 53.486 52.037 0.125 0.000 0.631 386 A CB -0.741 18.297 19.000 0.064 0.000 0.822 386 A HN 0.311 nan 8.150 nan 0.000 0.447 387 L N -1.567 119.662 121.223 0.009 0.000 2.179 387 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 387 L C 2.999 179.900 176.870 0.051 0.000 1.096 387 L CA 0.851 55.715 54.840 0.038 0.000 0.779 387 L CB -0.455 41.633 42.059 0.050 0.000 0.922 387 L HN 0.462 nan 8.230 nan 0.000 0.443 388 A N -0.307 122.536 122.820 0.038 0.000 1.903 388 A HA 0.144 4.464 4.320 -0.000 0.000 0.213 388 A C 2.107 179.712 177.584 0.034 0.000 1.185 388 A CA 1.379 53.441 52.037 0.041 0.000 0.628 388 A CB -0.236 18.782 19.000 0.029 0.000 0.830 388 A HN 0.341 nan 8.150 nan 0.000 0.446 389 A N -2.208 120.628 122.820 0.026 0.000 2.469 389 A HA 0.470 4.790 4.320 -0.000 0.000 0.245 389 A C 1.527 179.135 177.584 0.040 0.000 1.221 389 A CA 0.993 53.039 52.037 0.016 0.000 0.946 389 A CB -0.508 18.478 19.000 -0.022 0.000 1.049 389 A HN 1.789 nan 8.150 nan 0.000 0.529 390 G N 0.563 109.418 108.800 0.093 0.000 2.321 390 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.287 390 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.287 390 G C 0.285 175.323 174.900 0.230 0.000 1.018 390 G CA 1.291 46.504 45.100 0.188 0.000 0.855 390 G HN 1.976 nan 8.290 nan 0.000 0.507 391 S N -1.956 113.753 115.700 0.016 0.000 2.636 391 S HA 0.658 5.128 4.470 -0.000 0.000 0.268 391 S C -1.069 173.220 174.600 -0.518 0.000 1.159 391 S CA -0.722 57.159 58.200 -0.533 0.000 0.815 391 S CB 1.930 64.947 63.200 -0.305 0.000 1.130 391 S HN 1.424 nan 8.310 nan 0.000 0.471 392 Y N 0.863 120.674 120.300 -0.814 0.000 2.350 392 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 392 Y C -0.946 174.812 175.900 -0.238 0.000 0.961 392 Y CA -0.343 57.513 58.100 -0.407 0.000 1.100 392 Y CB 2.081 40.342 38.460 -0.331 0.000 1.179 392 Y HN 0.829 nan 8.280 nan 0.000 0.454 393 T N 8.603 122.629 114.554 -0.881 0.000 2.842 393 T HA 0.340 4.690 4.350 -0.000 0.000 0.308 393 T C -2.705 171.494 174.700 -0.836 0.000 1.041 393 T CA -1.506 60.204 62.100 -0.650 0.000 0.964 393 T CB 1.064 69.719 68.868 -0.355 0.000 0.972 393 T HN 0.428 nan 8.240 nan 0.000 0.460 394 P HA 0.136 nan 4.420 nan 0.000 0.270 394 P C -1.829 175.405 177.300 -0.110 0.000 1.227 394 P CA -1.299 61.603 63.100 -0.330 0.000 0.788 394 P CB 0.109 31.753 31.700 -0.093 0.000 0.926 395 P HA -0.179 nan 4.420 nan 0.000 0.215 395 P C 1.332 178.665 177.300 0.056 0.000 1.153 395 P CA 1.765 64.956 63.100 0.153 0.000 0.853 395 P CB -0.467 31.330 31.700 0.161 0.000 0.788 396 S N -1.045 114.669 115.700 0.023 0.000 2.400 396 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 396 S C 2.000 176.583 174.600 -0.028 0.000 1.025 396 S CA 1.988 60.189 58.200 0.001 0.000 0.993 396 S CB -1.876 61.324 63.200 0.000 0.000 0.808 396 S HN 0.336 nan 8.310 nan 0.000 0.478 397 T N -0.185 114.335 114.554 -0.057 0.000 3.057 397 T HA 0.213 4.563 4.350 -0.000 0.000 0.254 397 T C 1.582 176.215 174.700 -0.111 0.000 1.094 397 T CA 0.399 62.449 62.100 -0.083 0.000 1.088 397 T CB -0.278 68.533 68.868 -0.095 0.000 0.934 397 T HN 0.192 nan 8.240 nan 0.000 0.497 398 V N 1.312 121.147 119.914 -0.131 0.000 2.407 398 V HA 0.036 4.155 4.120 -0.000 0.000 0.245 398 V C 2.574 178.575 176.094 -0.155 0.000 1.041 398 V CA 0.985 63.160 62.300 -0.209 0.000 1.040 398 V CB -0.581 31.008 31.823 -0.389 0.000 0.671 398 V HN 0.348 nan 8.190 nan 0.000 0.455 399 L N 0.188 121.361 121.223 -0.083 0.000 2.013 399 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 399 L C 2.608 179.444 176.870 -0.058 0.000 1.073 399 L CA 2.336 57.146 54.840 -0.050 0.000 0.753 399 L CB -1.068 40.987 42.059 -0.008 0.000 0.890 399 L HN 0.495 nan 8.230 nan 0.000 0.432 400 Q N -1.072 118.694 119.800 -0.056 0.000 2.170 400 Q HA -0.264 4.075 4.340 -0.000 0.000 0.203 400 Q C 2.143 178.105 176.000 -0.063 0.000 0.976 400 Q CA 1.728 57.500 55.803 -0.053 0.000 0.858 400 Q CB -0.077 28.632 28.738 -0.049 0.000 0.907 400 Q HN 0.579 nan 8.270 nan 0.000 0.433 401 Q N -0.097 119.653 119.800 -0.083 0.000 2.172 401 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 401 Q C 1.960 177.909 176.000 -0.085 0.000 0.964 401 Q CA 1.046 56.796 55.803 -0.087 0.000 0.855 401 Q CB 0.153 28.825 28.738 -0.110 0.000 0.918 401 Q HN 0.484 nan 8.270 nan 0.000 0.444 402 I N 0.637 121.151 120.570 -0.094 0.000 2.353 402 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 402 I C 1.366 177.442 176.117 -0.068 0.000 1.119 402 I CA 0.826 62.073 61.300 -0.089 0.000 1.417 402 I CB -0.077 37.864 38.000 -0.098 0.000 1.078 402 I HN 0.141 nan 8.210 nan 0.000 0.421 403 D N 1.201 121.566 120.400 -0.058 0.000 2.218 403 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 403 D C 2.107 178.381 176.300 -0.044 0.000 0.976 403 D CA 1.245 55.218 54.000 -0.045 0.000 0.853 403 D CB -0.013 40.765 40.800 -0.037 0.000 0.939 403 D HN 0.322 nan 8.370 nan 0.000 0.481 404 A N 0.517 123.308 122.820 -0.048 0.000 2.209 404 A HA 0.013 4.333 4.320 -0.000 0.000 0.212 404 A C 1.102 178.658 177.584 -0.046 0.000 1.158 404 A CA 0.111 52.121 52.037 -0.044 0.000 0.742 404 A CB -0.020 18.954 19.000 -0.044 0.000 0.790 404 A HN 0.032 nan 8.150 nan 0.000 0.472 405 V N 1.147 121.030 119.914 -0.052 0.000 2.470 405 V HA 0.391 4.511 4.120 -0.000 0.000 0.276 405 V C 0.828 176.891 176.094 -0.052 0.000 1.040 405 V CA -0.117 62.149 62.300 -0.057 0.000 1.008 405 V CB 0.240 32.023 31.823 -0.066 0.000 0.990 405 V HN 0.496 nan 8.190 nan 0.000 0.477 406 A N 3.688 126.478 122.820 -0.051 0.000 2.286 406 A HA 0.419 4.739 4.320 -0.000 0.000 0.286 406 A C 1.007 178.560 177.584 -0.052 0.000 1.097 406 A CA -0.511 51.499 52.037 -0.045 0.000 0.821 406 A CB 0.298 19.275 19.000 -0.039 0.000 1.076 406 A HN 0.817 nan 8.150 nan 0.000 0.490 407 D N 1.202 121.576 120.400 -0.043 0.000 2.158 407 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 407 D C 2.094 178.362 176.300 -0.053 0.000 0.995 407 D CA 2.158 56.131 54.000 -0.044 0.000 0.846 407 D CB -0.288 40.493 40.800 -0.032 0.000 0.941 407 D HN 0.634 nan 8.370 nan 0.000 0.456 408 A N 1.004 123.795 122.820 -0.047 0.000 1.933 408 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 408 A C 1.779 179.322 177.584 -0.069 0.000 1.175 408 A CA 1.695 53.703 52.037 -0.049 0.000 0.628 408 A CB -0.383 18.595 19.000 -0.037 0.000 0.814 408 A HN 0.081 nan 8.150 nan 0.000 0.444 409 D N -0.070 120.282 120.400 -0.079 0.000 2.104 409 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 409 D C 2.063 178.259 176.300 -0.174 0.000 0.994 409 D CA 1.609 55.543 54.000 -0.109 0.000 0.830 409 D CB -0.510 40.231 40.800 -0.099 0.000 0.959 409 D HN 0.243 nan 8.370 nan 0.000 0.452 410 V N 1.619 121.437 119.914 -0.161 0.000 2.407 410 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 410 V C 2.542 178.524 176.094 -0.187 0.000 1.055 410 V CA 1.068 63.248 62.300 -0.201 0.000 1.049 410 V CB -0.349 31.398 31.823 -0.127 0.000 0.662 410 V HN 0.200 nan 8.190 nan 0.000 0.455 411 I N 0.222 120.723 120.570 -0.117 0.000 2.252 411 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 411 I C 2.335 178.401 176.117 -0.085 0.000 1.102 411 I CA 1.396 62.650 61.300 -0.077 0.000 1.385 411 I CB -0.602 37.370 38.000 -0.047 0.000 1.064 411 I HN 0.353 nan 8.210 nan 0.000 0.414 412 N N 1.236 119.873 118.700 -0.104 0.000 2.244 412 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 412 N C 1.911 177.340 175.510 -0.134 0.000 1.016 412 N CA 1.435 54.434 53.050 -0.085 0.000 0.866 412 N CB -0.182 38.262 38.487 -0.072 0.000 0.980 412 N HN 0.356 nan 8.380 nan 0.000 0.430 413 A N 1.407 124.036 122.820 -0.318 0.000 1.851 413 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 413 A C 2.434 179.829 177.584 -0.315 0.000 1.195 413 A CA 2.142 53.757 52.037 -0.702 0.000 0.622 413 A CB -1.062 17.210 19.000 -1.214 0.000 0.831 413 A HN 0.299 nan 8.150 nan 0.000 0.444 414 A N -0.396 122.321 122.820 -0.171 0.000 1.917 414 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 414 A C 2.111 179.812 177.584 0.195 0.000 1.182 414 A CA 2.208 54.306 52.037 0.102 0.000 0.633 414 A CB -0.542 18.505 19.000 0.078 0.000 0.819 414 A HN 0.567 nan 8.150 nan 0.000 0.448 415 K N -0.650 119.803 120.400 0.088 0.000 2.103 415 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 415 K C 2.159 178.838 176.600 0.131 0.000 1.048 415 K CA 1.774 58.118 56.287 0.095 0.000 0.930 415 K CB -0.092 32.434 32.500 0.042 0.000 0.716 415 K HN 0.469 nan 8.250 nan 0.000 0.444 416 K N 0.482 120.974 120.400 0.154 0.000 2.103 416 K HA -0.126 4.193 4.320 -0.000 0.000 0.204 416 K C 1.768 178.539 176.600 0.286 0.000 1.052 416 K CA 1.016 57.424 56.287 0.201 0.000 0.945 416 K CB -0.245 32.407 32.500 0.252 0.000 0.722 416 K HN 0.083 nan 8.250 nan 0.000 0.443 417 F N 0.294 120.419 119.950 0.292 0.000 2.084 417 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 417 F C 1.617 177.581 175.800 0.273 0.000 1.111 417 F CA 1.319 59.531 58.000 0.352 0.000 1.224 417 F CB -0.521 38.812 39.000 0.556 0.000 0.991 417 F HN -0.152 nan 8.300 nan 0.000 0.471 418 V N 0.588 120.627 119.914 0.208 0.000 2.287 418 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 418 V C 2.517 178.608 176.094 -0.004 0.000 1.053 418 V CA 2.314 64.671 62.300 0.095 0.000 1.027 418 V CB -1.240 30.696 31.823 0.188 0.000 0.646 418 V HN 0.619 nan 8.190 nan 0.000 0.447 419 S N -0.399 115.313 115.700 0.020 0.000 2.593 419 S HA 0.241 4.711 4.470 -0.000 0.000 0.217 419 S C 0.925 175.515 174.600 -0.017 0.000 0.966 419 S CA 0.274 58.478 58.200 0.007 0.000 0.914 419 S CB -0.030 63.184 63.200 0.025 0.000 0.776 419 S HN 0.551 nan 8.310 nan 0.000 0.523 420 G N 0.943 109.711 108.800 -0.053 0.000 2.400 420 G HA2 0.487 4.447 3.960 -0.000 0.000 0.301 420 G HA3 0.487 4.447 3.960 -0.000 0.000 0.301 420 G C -0.571 174.283 174.900 -0.077 0.000 1.154 420 G CA -1.107 43.958 45.100 -0.059 0.000 0.852 420 G HN 0.395 nan 8.290 nan 0.000 0.511 421 R N 0.925 121.414 120.500 -0.019 0.000 2.538 421 R HA 0.071 4.411 4.340 -0.000 0.000 0.282 421 R C 0.171 176.496 176.300 0.042 0.000 1.009 421 R CA 0.227 56.341 56.100 0.024 0.000 1.063 421 R CB 0.350 30.713 30.300 0.106 0.000 0.945 421 R HN 0.300 nan 8.270 nan 0.000 0.414 422 K N 1.578 121.954 120.400 -0.039 0.000 2.106 422 K HA 0.330 4.650 4.320 -0.000 0.000 0.246 422 K C -0.544 176.009 176.600 -0.078 0.000 0.987 422 K CA -0.552 55.687 56.287 -0.080 0.000 0.904 422 K CB 1.931 34.317 32.500 -0.191 0.000 1.071 422 K HN 0.459 nan 8.250 nan 0.000 0.453 423 S N 0.915 116.556 115.700 -0.099 0.000 2.571 423 S HA 0.519 4.989 4.470 -0.000 0.000 0.284 423 S C -0.896 173.595 174.600 -0.181 0.000 1.128 423 S CA -0.677 57.424 58.200 -0.165 0.000 0.970 423 S CB 1.299 64.391 63.200 -0.180 0.000 1.039 423 S HN 0.492 nan 8.310 nan 0.000 0.485 424 M N 3.053 122.545 119.600 -0.180 0.000 2.393 424 M HA 0.731 5.211 4.480 -0.000 0.000 0.299 424 M C -1.465 174.733 176.300 -0.170 0.000 1.103 424 M CA -0.563 54.624 55.300 -0.187 0.000 0.910 424 M CB 1.729 34.228 32.600 -0.168 0.000 1.659 424 M HN 0.748 nan 8.290 nan 0.000 0.445 425 A N 3.046 125.753 122.820 -0.188 0.000 2.371 425 A HA 0.991 5.311 4.320 -0.000 0.000 0.311 425 A C -1.448 176.032 177.584 -0.172 0.000 1.068 425 A CA -0.481 51.459 52.037 -0.163 0.000 0.744 425 A CB 1.483 20.392 19.000 -0.152 0.000 1.239 425 A HN 0.951 nan 8.150 nan 0.000 0.435 426 A N 1.172 123.905 122.820 -0.145 0.000 2.549 426 A HA 0.903 5.223 4.320 -0.000 0.000 0.297 426 A C -0.380 177.152 177.584 -0.087 0.000 1.061 426 A CA 0.094 52.053 52.037 -0.130 0.000 0.690 426 A CB 1.423 20.335 19.000 -0.146 0.000 1.287 426 A HN 2.235 nan 8.150 nan 0.000 0.402 427 S N 0.241 115.918 115.700 -0.039 0.000 2.546 427 S HA 0.975 5.444 4.470 -0.000 0.000 0.274 427 S C -0.009 174.608 174.600 0.029 0.000 1.121 427 S CA 0.102 58.299 58.200 -0.005 0.000 0.887 427 S CB 1.451 64.662 63.200 0.018 0.000 1.094 427 S HN 2.791 nan 8.310 nan 0.000 0.474 428 G N 1.759 110.572 108.800 0.022 0.000 2.291 428 G HA2 0.073 4.033 3.960 -0.000 0.000 0.249 428 G HA3 0.073 4.033 3.960 -0.000 0.000 0.249 428 G C -1.672 173.234 174.900 0.010 0.000 1.340 428 G CA -0.856 44.265 45.100 0.035 0.000 1.017 428 G HN 0.853 nan 8.290 nan 0.000 0.470 429 N N 1.409 120.117 118.700 0.013 0.000 2.439 429 N HA 0.321 5.061 4.740 -0.000 0.000 0.243 429 N C 1.348 176.846 175.510 -0.019 0.000 1.088 429 N CA -0.286 52.765 53.050 0.001 0.000 0.940 429 N CB 0.543 39.040 38.487 0.017 0.000 1.180 429 N HN 0.448 nan 8.380 nan 0.000 0.505 430 L N 2.249 123.440 121.223 -0.055 0.000 2.599 430 L HA 0.146 4.486 4.340 -0.000 0.000 0.230 430 L C 2.228 179.011 176.870 -0.146 0.000 1.141 430 L CA 0.002 54.780 54.840 -0.105 0.000 0.877 430 L CB -0.254 41.718 42.059 -0.146 0.000 1.009 430 L HN 0.526 nan 8.230 nan 0.000 0.447 431 G N 0.348 109.064 108.800 -0.140 0.000 2.596 431 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.223 431 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.223 431 G C 0.939 175.547 174.900 -0.487 0.000 1.120 431 G CA 1.206 46.135 45.100 -0.284 0.000 0.752 431 G HN 0.548 nan 8.290 nan 0.000 0.596 432 H N -1.113 117.914 119.070 -0.071 0.000 2.581 432 H HA 0.318 4.874 4.556 -0.000 0.000 0.275 432 H C 0.066 175.333 175.328 -0.101 0.000 1.126 432 H CA -0.134 55.871 56.048 -0.071 0.000 1.097 432 H CB 0.616 30.348 29.762 -0.049 0.000 1.626 432 H HN 0.092 nan 8.280 nan 0.000 0.565 433 T N 4.755 119.260 114.554 -0.081 0.000 2.794 433 T HA 0.160 4.509 4.350 -0.000 0.000 0.296 433 T C -2.229 172.337 174.700 -0.224 0.000 0.949 433 T CA -1.341 60.679 62.100 -0.134 0.000 1.101 433 T CB 1.304 70.068 68.868 -0.173 0.000 0.905 433 T HN 0.179 nan 8.240 nan 0.000 0.516 434 P HA 0.315 nan 4.420 nan 0.000 0.276 434 P C -0.557 176.609 177.300 -0.224 0.000 1.244 434 P CA -0.559 62.455 63.100 -0.142 0.000 0.801 434 P CB 0.671 32.356 31.700 -0.024 0.000 1.006 435 F N -0.155 119.773 119.950 -0.037 0.000 2.368 435 F HA 0.231 4.758 4.527 -0.000 0.000 0.315 435 F C 2.317 178.084 175.800 -0.056 0.000 1.145 435 F CA -0.241 57.727 58.000 -0.052 0.000 1.095 435 F CB -0.165 38.807 39.000 -0.046 0.000 1.286 435 F HN 0.197 nan 8.300 nan 0.000 0.530 436 I N 0.611 121.273 120.570 0.153 0.000 2.226 436 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 436 I C 1.777 177.920 176.117 0.043 0.000 1.100 436 I CA 1.592 62.911 61.300 0.032 0.000 1.374 436 I CB -0.370 37.617 38.000 -0.023 0.000 1.057 436 I HN 0.626 nan 8.210 nan 0.000 0.413 437 D N 0.356 120.788 120.400 0.054 0.000 2.392 437 D HA -0.190 4.450 4.640 -0.000 0.000 0.228 437 D C 1.247 177.582 176.300 0.060 0.000 1.003 437 D CA 0.821 54.842 54.000 0.034 0.000 0.917 437 D CB -0.538 40.260 40.800 -0.003 0.000 0.890 437 D HN 0.427 nan 8.370 nan 0.000 0.532 438 E N -0.375 119.882 120.200 0.095 0.000 2.465 438 E HA 0.236 4.586 4.350 -0.000 0.000 0.195 438 E C 0.328 176.983 176.600 0.091 0.000 1.028 438 E CA -0.283 56.172 56.400 0.092 0.000 0.899 438 E CB 0.530 30.301 29.700 0.117 0.000 1.032 438 E HN 0.331 nan 8.360 nan 0.000 0.468 439 L N 0.000 121.285 121.223 0.103 0.000 2.949 439 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 439 L CA 0.000 54.939 54.840 0.165 0.000 0.813 439 L CB 0.000 42.162 42.059 0.172 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502