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 3e4o_1_B DATA FIRST_RESID 55 DATA SEQUENCE AGLAGQSRID ASLKASLLRA VVERQRALPL VLADDAAIRG ALLSPDRPSL DATA SEQUENCE DRINRKLEAL ATSAEAAVIY LIDRSGVAVA ASNWQEPTSF VGNDYAFRDY DATA SEQUENCE FRLAVRDGXA EHFAXGTVSK RPGLYISRRV DGPGGPLGVI VAKLEFDGVE DATA SEQUENCE ADWQASGKPA YVTDRRGIVL ITSLPSWRFX TTKPIAEDRL APIRESLQFG DATA SEQUENCE DAPLLPLPFR KIEARPDGSS TLDALLPGDS TAAFLRVETX VPSTNWRLEQ DATA SEQUENCE LSPL 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.575 177.584 -0.015 0.000 1.274 55 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 55 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 56 G N -0.247 108.545 108.800 -0.015 0.000 2.662 56 G HA2 0.243 4.202 3.960 -0.000 0.000 0.212 56 G HA3 0.243 4.202 3.960 -0.000 0.000 0.212 56 G C 1.270 176.162 174.900 -0.014 0.000 1.141 56 G CA 1.080 46.172 45.100 -0.013 0.000 0.797 56 G HN 0.738 nan 8.290 nan 0.000 0.531 57 L N 1.582 122.795 121.223 -0.016 0.000 2.083 57 L HA 0.174 4.514 4.340 -0.000 0.000 0.209 57 L C 2.850 179.710 176.870 -0.017 0.000 1.083 57 L CA 2.182 57.012 54.840 -0.016 0.000 0.752 57 L CB -0.499 41.548 42.059 -0.019 0.000 0.899 57 L HN 0.171 nan 8.230 nan 0.000 0.433 58 A N -0.584 122.225 122.820 -0.019 0.000 2.019 58 A HA -0.013 4.306 4.320 -0.000 0.000 0.219 58 A C 2.274 179.844 177.584 -0.023 0.000 1.164 58 A CA 1.390 53.413 52.037 -0.022 0.000 0.644 58 A CB -1.390 17.597 19.000 -0.022 0.000 0.805 58 A HN 0.551 nan 8.150 nan 0.000 0.449 59 G N -1.092 107.696 108.800 -0.019 0.000 2.396 59 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 59 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 59 G C 1.589 176.478 174.900 -0.017 0.000 1.166 59 G CA 1.049 46.139 45.100 -0.017 0.000 0.793 59 G HN 0.537 nan 8.290 nan 0.000 0.533 60 Q N 0.955 120.746 119.800 -0.015 0.000 2.167 60 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 60 Q C 2.656 178.643 176.000 -0.021 0.000 0.970 60 Q CA 1.760 57.554 55.803 -0.014 0.000 0.855 60 Q CB -0.337 28.395 28.738 -0.010 0.000 0.911 60 Q HN 0.364 nan 8.270 nan 0.000 0.438 61 S N 0.073 115.758 115.700 -0.025 0.000 2.359 61 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 61 S C 1.814 176.384 174.600 -0.050 0.000 1.035 61 S CA 1.320 59.498 58.200 -0.036 0.000 1.018 61 S CB -0.243 62.937 63.200 -0.034 0.000 0.876 61 S HN 0.410 nan 8.310 nan 0.000 0.448 62 R N 0.541 121.015 120.500 -0.043 0.000 2.120 62 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 62 R C 2.417 178.691 176.300 -0.043 0.000 1.123 62 R CA 1.559 57.631 56.100 -0.046 0.000 0.975 62 R CB -0.510 29.769 30.300 -0.036 0.000 0.866 62 R HN 0.612 nan 8.270 nan 0.000 0.446 63 I N -1.520 119.031 120.570 -0.033 0.000 2.584 63 I HA -0.026 4.144 4.170 -0.000 0.000 0.255 63 I C 1.208 177.308 176.117 -0.029 0.000 1.145 63 I CA 1.352 62.637 61.300 -0.025 0.000 1.462 63 I CB -0.101 37.891 38.000 -0.014 0.000 1.102 63 I HN -0.198 nan 8.210 nan 0.000 0.433 64 D N 2.011 122.389 120.400 -0.037 0.000 2.117 64 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 64 D C 2.347 178.597 176.300 -0.083 0.000 0.987 64 D CA 1.905 55.877 54.000 -0.046 0.000 0.829 64 D CB -0.185 40.587 40.800 -0.045 0.000 0.961 64 D HN 0.547 nan 8.370 nan 0.000 0.460 65 A N 0.242 122.999 122.820 -0.105 0.000 1.930 65 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 65 A C 2.442 179.961 177.584 -0.109 0.000 1.175 65 A CA 1.551 53.496 52.037 -0.153 0.000 0.627 65 A CB -0.459 18.450 19.000 -0.152 0.000 0.815 65 A HN 0.128 nan 8.150 nan 0.000 0.443 66 S N -0.638 115.024 115.700 -0.063 0.000 2.368 66 S HA -0.093 4.376 4.470 -0.000 0.000 0.224 66 S C 1.851 176.446 174.600 -0.008 0.000 1.029 66 S CA 1.263 59.445 58.200 -0.031 0.000 0.988 66 S CB -0.354 62.834 63.200 -0.020 0.000 0.838 66 S HN 0.446 nan 8.310 nan 0.000 0.462 67 L N 2.201 123.420 121.223 -0.006 0.000 1.989 67 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 67 L C 2.053 178.953 176.870 0.050 0.000 1.071 67 L CA 1.855 56.709 54.840 0.023 0.000 0.749 67 L CB -0.754 41.319 42.059 0.024 0.000 0.890 67 L HN 0.137 nan 8.230 nan 0.000 0.431 68 K N -0.818 119.588 120.400 0.009 0.000 2.034 68 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 68 K C 1.999 178.680 176.600 0.135 0.000 1.051 68 K CA 1.859 58.169 56.287 0.038 0.000 0.931 68 K CB -0.503 31.816 32.500 -0.302 0.000 0.715 68 K HN 0.504 nan 8.250 nan 0.000 0.446 69 A N 0.639 123.487 122.820 0.048 0.000 1.902 69 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 69 A C 2.236 179.895 177.584 0.125 0.000 1.181 69 A CA 2.125 54.222 52.037 0.099 0.000 0.623 69 A CB -0.698 18.325 19.000 0.038 0.000 0.818 69 A HN 0.317 nan 8.150 nan 0.000 0.443 70 S N -0.536 115.217 115.700 0.090 0.000 2.356 70 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 70 S C 1.900 176.565 174.600 0.108 0.000 1.032 70 S CA 1.466 59.715 58.200 0.081 0.000 1.005 70 S CB -0.443 62.791 63.200 0.056 0.000 0.867 70 S HN 0.488 nan 8.310 nan 0.000 0.449 71 L N 0.860 122.165 121.223 0.136 0.000 2.201 71 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 71 L C 2.380 179.367 176.870 0.196 0.000 1.105 71 L CA 0.541 55.473 54.840 0.153 0.000 0.775 71 L CB -0.417 41.742 42.059 0.168 0.000 0.913 71 L HN 0.361 nan 8.230 nan 0.000 0.440 72 L N 0.119 121.496 121.223 0.257 0.000 2.027 72 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 72 L C 2.770 179.789 176.870 0.249 0.000 1.074 72 L CA 1.611 56.635 54.840 0.307 0.000 0.745 72 L CB -0.742 41.566 42.059 0.415 0.000 0.898 72 L HN 0.147 nan 8.230 nan 0.000 0.433 73 R N 0.381 120.990 120.500 0.181 0.000 2.103 73 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 73 R C 1.957 178.314 176.300 0.096 0.000 1.142 73 R CA 1.714 57.881 56.100 0.111 0.000 0.960 73 R CB -0.766 29.573 30.300 0.066 0.000 0.858 73 R HN 0.516 nan 8.270 nan 0.000 0.439 74 A N 0.665 123.545 122.820 0.099 0.000 1.883 74 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 74 A C 2.515 180.149 177.584 0.084 0.000 1.186 74 A CA 1.893 53.977 52.037 0.078 0.000 0.624 74 A CB -0.690 18.353 19.000 0.073 0.000 0.822 74 A HN 0.214 nan 8.150 nan 0.000 0.444 75 V N -0.385 119.601 119.914 0.120 0.000 2.255 75 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 75 V C 2.554 178.716 176.094 0.113 0.000 1.051 75 V CA 2.084 64.454 62.300 0.116 0.000 1.018 75 V CB -1.062 30.864 31.823 0.171 0.000 0.641 75 V HN 0.368 nan 8.190 nan 0.000 0.445 76 V N -0.035 119.986 119.914 0.178 0.000 2.261 76 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 76 V C 2.565 178.699 176.094 0.067 0.000 1.047 76 V CA 2.335 64.729 62.300 0.157 0.000 1.015 76 V CB -0.652 31.277 31.823 0.176 0.000 0.642 76 V HN 0.591 nan 8.190 nan 0.000 0.446 77 E N 0.189 120.419 120.200 0.049 0.000 2.153 77 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 77 E C 2.323 178.934 176.600 0.018 0.000 0.988 77 E CA 1.254 57.668 56.400 0.023 0.000 0.811 77 E CB -0.192 29.520 29.700 0.019 0.000 0.746 77 E HN 0.434 nan 8.360 nan 0.000 0.466 78 R N -0.449 120.065 120.500 0.023 0.000 2.096 78 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 78 R C 1.868 178.167 176.300 -0.001 0.000 1.127 78 R CA 1.321 57.427 56.100 0.011 0.000 0.968 78 R CB -0.024 30.283 30.300 0.012 0.000 0.861 78 R HN 0.217 nan 8.270 nan 0.000 0.440 79 Q N -0.062 119.736 119.800 -0.002 0.000 2.451 79 Q HA 0.019 4.359 4.340 -0.000 0.000 0.206 79 Q C 1.658 177.648 176.000 -0.015 0.000 0.947 79 Q CA 0.620 56.411 55.803 -0.019 0.000 0.937 79 Q CB 0.184 28.897 28.738 -0.042 0.000 1.025 79 Q HN 0.302 nan 8.270 nan 0.000 0.511 80 R N 0.296 120.794 120.500 -0.004 0.000 2.092 80 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 80 R C 1.957 178.250 176.300 -0.011 0.000 1.119 80 R CA 1.167 57.264 56.100 -0.006 0.000 0.970 80 R CB -0.175 30.123 30.300 -0.002 0.000 0.864 80 R HN 0.150 nan 8.270 nan 0.000 0.440 81 A N 0.793 123.607 122.820 -0.010 0.000 2.168 81 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 81 A C 1.893 179.469 177.584 -0.014 0.000 1.152 81 A CA 0.572 52.603 52.037 -0.010 0.000 0.716 81 A CB -0.183 18.813 19.000 -0.008 0.000 0.794 81 A HN 0.173 nan 8.150 nan 0.000 0.465 82 L N 0.469 121.681 121.223 -0.018 0.000 2.023 82 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 82 L C -0.840 176.015 176.870 -0.025 0.000 1.073 82 L CA 2.108 56.935 54.840 -0.022 0.000 0.745 82 L CB -1.126 40.916 42.059 -0.027 0.000 0.900 82 L HN 0.124 nan 8.230 nan 0.000 0.435 83 P HA -0.164 nan 4.420 nan 0.000 0.216 83 P C 1.908 179.193 177.300 -0.025 0.000 1.150 83 P CA 1.054 64.132 63.100 -0.036 0.000 0.837 83 P CB -0.135 31.539 31.700 -0.044 0.000 0.786 84 L N -0.275 120.936 121.223 -0.020 0.000 2.042 84 L HA -0.107 4.232 4.340 -0.000 0.000 0.210 84 L C 2.240 179.102 176.870 -0.014 0.000 1.076 84 L CA 1.818 56.648 54.840 -0.015 0.000 0.749 84 L CB -1.370 40.681 42.059 -0.012 0.000 0.893 84 L HN -0.150 nan 8.230 nan 0.000 0.432 85 V N -0.942 118.965 119.914 -0.013 0.000 2.667 85 V HA -0.161 3.958 4.120 -0.000 0.000 0.252 85 V C 2.348 178.436 176.094 -0.011 0.000 1.065 85 V CA 1.484 63.778 62.300 -0.011 0.000 1.083 85 V CB -0.080 31.737 31.823 -0.010 0.000 0.692 85 V HN 0.493 nan 8.190 nan 0.000 0.468 86 L N -0.317 120.898 121.223 -0.013 0.000 2.209 86 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 86 L C 2.684 179.547 176.870 -0.011 0.000 1.094 86 L CA 1.129 55.961 54.840 -0.012 0.000 0.790 86 L CB -0.658 41.392 42.059 -0.015 0.000 0.932 86 L HN 0.377 nan 8.230 nan 0.000 0.447 87 A N -0.261 122.551 122.820 -0.013 0.000 1.933 87 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 87 A C 1.846 179.425 177.584 -0.009 0.000 1.175 87 A CA 1.823 53.853 52.037 -0.012 0.000 0.628 87 A CB -0.376 18.615 19.000 -0.016 0.000 0.814 87 A HN 0.308 nan 8.150 nan 0.000 0.444 88 D N 0.275 120.670 120.400 -0.009 0.000 2.317 88 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 88 D C 0.200 176.497 176.300 -0.006 0.000 0.966 88 D CA 0.261 54.257 54.000 -0.007 0.000 0.876 88 D CB -0.210 40.586 40.800 -0.007 0.000 0.927 88 D HN 0.398 nan 8.370 nan 0.000 0.519 89 D N 0.300 120.696 120.400 -0.006 0.000 2.434 89 D HA 0.060 4.700 4.640 -0.000 0.000 0.252 89 D C 1.074 177.371 176.300 -0.004 0.000 1.185 89 D CA -0.072 53.925 54.000 -0.005 0.000 0.886 89 D CB 1.452 42.248 40.800 -0.006 0.000 1.148 89 D HN -0.022 nan 8.370 nan 0.000 0.483 90 A N 4.206 127.024 122.820 -0.005 0.000 1.972 90 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 90 A C 2.094 179.675 177.584 -0.005 0.000 1.169 90 A CA 1.801 53.835 52.037 -0.004 0.000 0.635 90 A CB -0.323 18.674 19.000 -0.004 0.000 0.810 90 A HN 0.671 nan 8.150 nan 0.000 0.446 91 A N -0.083 122.733 122.820 -0.006 0.000 1.930 91 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 91 A C 2.005 179.584 177.584 -0.008 0.000 1.175 91 A CA 1.466 53.498 52.037 -0.009 0.000 0.627 91 A CB -0.413 18.580 19.000 -0.012 0.000 0.815 91 A HN 0.394 nan 8.150 nan 0.000 0.443 92 I N -0.458 120.109 120.570 -0.005 0.000 2.142 92 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 92 I C 2.534 178.654 176.117 0.005 0.000 1.078 92 I CA 1.685 62.985 61.300 0.000 0.000 1.343 92 I CB -1.269 36.732 38.000 0.001 0.000 1.046 92 I HN 0.346 nan 8.210 nan 0.000 0.405 93 R N 0.601 121.103 120.500 0.003 0.000 2.091 93 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 93 R C 2.387 178.690 176.300 0.005 0.000 1.136 93 R CA 1.693 57.796 56.100 0.005 0.000 0.959 93 R CB -0.642 29.659 30.300 0.002 0.000 0.856 93 R HN 0.468 nan 8.270 nan 0.000 0.437 94 G N -0.616 108.185 108.800 0.001 0.000 2.422 94 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.218 94 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.218 94 G C 1.435 176.334 174.900 -0.001 0.000 1.146 94 G CA 0.687 45.786 45.100 -0.001 0.000 0.769 94 G HN 0.460 nan 8.290 nan 0.000 0.547 95 A N 0.489 123.307 122.820 -0.002 0.000 1.930 95 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 95 A C 2.389 179.978 177.584 0.008 0.000 1.175 95 A CA 1.013 53.049 52.037 -0.002 0.000 0.627 95 A CB -0.301 18.695 19.000 -0.006 0.000 0.815 95 A HN 0.350 nan 8.150 nan 0.000 0.443 96 L N -0.784 120.449 121.223 0.016 0.000 2.156 96 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 96 L C 2.351 179.233 176.870 0.021 0.000 1.095 96 L CA 0.716 55.572 54.840 0.026 0.000 0.770 96 L CB -0.452 41.627 42.059 0.034 0.000 0.914 96 L HN 0.341 nan 8.230 nan 0.000 0.439 97 L N -1.577 119.654 121.223 0.014 0.000 2.217 97 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 97 L C 1.146 178.021 176.870 0.008 0.000 1.107 97 L CA 0.593 55.439 54.840 0.011 0.000 0.783 97 L CB -0.016 42.047 42.059 0.007 0.000 0.919 97 L HN 0.099 nan 8.230 nan 0.000 0.442 98 S N -0.540 115.163 115.700 0.006 0.000 2.356 98 S HA 0.326 4.796 4.470 -0.000 0.000 0.171 98 S C -2.511 172.089 174.600 0.000 0.000 1.399 98 S CA -0.972 57.230 58.200 0.003 0.000 1.225 98 S CB 0.651 63.851 63.200 -0.001 0.000 1.271 98 S HN -0.170 nan 8.310 nan 0.000 0.427 99 P HA 0.208 nan 4.420 nan 0.000 0.218 99 P C -0.575 176.723 177.300 -0.004 0.000 1.793 99 P CA -0.218 62.883 63.100 0.002 0.000 0.941 99 P CB -0.877 30.830 31.700 0.012 0.000 1.919 100 D N -1.828 118.566 120.400 -0.010 0.000 2.354 100 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 100 D C 1.422 177.708 176.300 -0.023 0.000 1.138 100 D CA -0.756 53.236 54.000 -0.013 0.000 0.958 100 D CB 0.970 41.764 40.800 -0.011 0.000 1.144 100 D HN -0.274 nan 8.370 nan 0.000 0.458 101 R N 0.514 121.001 120.500 -0.023 0.000 2.097 101 R HA -0.077 4.262 4.340 -0.000 0.000 0.236 101 R C -0.756 175.511 176.300 -0.055 0.000 1.135 101 R CA 1.908 57.987 56.100 -0.035 0.000 0.934 101 R CB -1.613 28.674 30.300 -0.023 0.000 0.846 101 R HN 0.506 nan 8.270 nan 0.000 0.431 102 P HA -0.085 nan 4.420 nan 0.000 0.216 102 P C 0.871 178.133 177.300 -0.063 0.000 1.150 102 P CA 1.607 64.676 63.100 -0.052 0.000 0.837 102 P CB 0.062 31.743 31.700 -0.033 0.000 0.786 103 S N -0.764 114.905 115.700 -0.051 0.000 2.383 103 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 103 S C 1.845 176.403 174.600 -0.071 0.000 1.026 103 S CA 0.965 59.134 58.200 -0.051 0.000 0.981 103 S CB -1.001 62.180 63.200 -0.032 0.000 0.818 103 S HN 0.126 nan 8.310 nan 0.000 0.472 104 L N 1.039 122.215 121.223 -0.079 0.000 2.156 104 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 104 L C 2.042 178.794 176.870 -0.197 0.000 1.095 104 L CA 1.056 55.834 54.840 -0.103 0.000 0.770 104 L CB -0.601 41.414 42.059 -0.075 0.000 0.914 104 L HN 0.195 nan 8.230 nan 0.000 0.439 105 D N 0.037 120.301 120.400 -0.226 0.000 2.097 105 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 105 D C 2.328 178.448 176.300 -0.300 0.000 0.989 105 D CA 1.069 54.857 54.000 -0.353 0.000 0.827 105 D CB 0.044 40.690 40.800 -0.257 0.000 0.966 105 D HN 0.123 nan 8.370 nan 0.000 0.456 106 R N 0.052 120.448 120.500 -0.173 0.000 2.105 106 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 106 R C 1.927 178.155 176.300 -0.120 0.000 1.135 106 R CA 0.778 56.807 56.100 -0.118 0.000 0.967 106 R CB -0.236 30.020 30.300 -0.073 0.000 0.861 106 R HN 0.271 nan 8.270 nan 0.000 0.442 107 I N 1.154 121.646 120.570 -0.130 0.000 2.233 107 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 107 I C 1.674 177.710 176.117 -0.135 0.000 1.093 107 I CA 1.189 62.429 61.300 -0.099 0.000 1.380 107 I CB -1.464 36.499 38.000 -0.063 0.000 1.067 107 I HN 0.201 nan 8.210 nan 0.000 0.413 108 N N 0.908 119.437 118.700 -0.284 0.000 2.036 108 N HA -0.213 4.526 4.740 -0.000 0.000 0.195 108 N C 1.909 177.261 175.510 -0.263 0.000 1.037 108 N CA 1.459 54.220 53.050 -0.481 0.000 0.855 108 N CB -0.103 37.591 38.487 -1.321 0.000 1.033 108 N HN 0.378 nan 8.380 nan 0.000 0.423 109 R N 1.200 121.559 120.500 -0.235 0.000 2.073 109 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 109 R C 2.217 178.537 176.300 0.033 0.000 1.134 109 R CA 1.091 57.203 56.100 0.019 0.000 0.952 109 R CB -0.436 29.865 30.300 0.001 0.000 0.850 109 R HN 0.285 nan 8.270 nan 0.000 0.433 110 K N 1.526 121.916 120.400 -0.016 0.000 2.001 110 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 110 K C 2.207 178.818 176.600 0.018 0.000 1.050 110 K CA 1.541 57.828 56.287 -0.001 0.000 0.934 110 K CB -0.228 32.262 32.500 -0.017 0.000 0.718 110 K HN 0.093 nan 8.250 nan 0.000 0.443 111 L N 0.687 121.922 121.223 0.020 0.000 2.042 111 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 111 L C 2.757 179.670 176.870 0.071 0.000 1.076 111 L CA 1.626 56.492 54.840 0.044 0.000 0.749 111 L CB -0.593 41.500 42.059 0.057 0.000 0.893 111 L HN 0.464 nan 8.230 nan 0.000 0.432 112 E N 0.411 120.687 120.200 0.126 0.000 2.070 112 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 112 E C 2.208 178.853 176.600 0.076 0.000 1.004 112 E CA 1.470 57.959 56.400 0.149 0.000 0.805 112 E CB -0.008 29.871 29.700 0.299 0.000 0.744 112 E HN 0.477 nan 8.360 nan 0.000 0.451 113 A N 0.608 123.468 122.820 0.066 0.000 1.902 113 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 113 A C 2.050 179.645 177.584 0.019 0.000 1.181 113 A CA 1.020 53.079 52.037 0.037 0.000 0.623 113 A CB -0.440 18.580 19.000 0.033 0.000 0.818 113 A HN 0.269 nan 8.150 nan 0.000 0.443 114 L N -0.712 120.521 121.223 0.017 0.000 2.141 114 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 114 L C 2.813 179.681 176.870 -0.003 0.000 1.094 114 L CA 1.712 56.555 54.840 0.005 0.000 0.763 114 L CB -1.084 40.978 42.059 0.005 0.000 0.908 114 L HN 0.416 nan 8.230 nan 0.000 0.437 115 A N -1.212 121.608 122.820 0.000 0.000 1.975 115 A HA -0.107 4.212 4.320 -0.000 0.000 0.215 115 A C 2.342 179.909 177.584 -0.028 0.000 1.170 115 A CA 1.459 53.486 52.037 -0.017 0.000 0.656 115 A CB -0.792 18.198 19.000 -0.017 0.000 0.821 115 A HN 0.493 nan 8.150 nan 0.000 0.449 116 T N -1.991 112.551 114.554 -0.019 0.000 2.746 116 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 116 T C 1.961 176.646 174.700 -0.025 0.000 1.039 116 T CA 2.055 64.140 62.100 -0.025 0.000 1.142 116 T CB -0.677 68.181 68.868 -0.016 0.000 0.866 116 T HN 0.282 nan 8.240 nan 0.000 0.444 117 S N 1.912 117.602 115.700 -0.018 0.000 2.406 117 S HA 0.421 4.891 4.470 -0.000 0.000 0.228 117 S C 1.276 175.861 174.600 -0.024 0.000 1.020 117 S CA 0.407 58.597 58.200 -0.017 0.000 0.965 117 S CB -0.438 62.755 63.200 -0.011 0.000 0.798 117 S HN 0.927 nan 8.310 nan 0.000 0.488 118 A N 1.156 123.958 122.820 -0.029 0.000 2.279 118 A HA 0.464 4.784 4.320 -0.000 0.000 0.303 118 A C 0.793 178.345 177.584 -0.053 0.000 1.108 118 A CA -0.568 51.447 52.037 -0.037 0.000 0.830 118 A CB 0.480 19.457 19.000 -0.038 0.000 1.106 118 A HN 0.243 nan 8.150 nan 0.000 0.493 119 E N 0.514 120.678 120.200 -0.061 0.000 2.204 119 E HA -0.047 4.302 4.350 -0.000 0.000 0.195 119 E C 0.945 177.472 176.600 -0.122 0.000 0.990 119 E CA 0.823 57.171 56.400 -0.087 0.000 0.821 119 E CB -0.113 29.535 29.700 -0.088 0.000 0.750 119 E HN 0.736 nan 8.360 nan 0.000 0.477 120 A N 0.726 123.478 122.820 -0.113 0.000 2.488 120 A HA 0.304 4.623 4.320 -0.000 0.000 0.249 120 A C 1.233 178.746 177.584 -0.118 0.000 1.083 120 A CA 0.577 52.534 52.037 -0.134 0.000 0.768 120 A CB 0.531 19.469 19.000 -0.104 0.000 1.017 120 A HN 0.248 nan 8.150 nan 0.000 0.496 121 A N 2.885 125.619 122.820 -0.143 0.000 1.855 121 A HA 0.277 4.597 4.320 -0.000 0.000 0.215 121 A C 0.851 178.368 177.584 -0.112 0.000 1.191 121 A CA 1.880 53.842 52.037 -0.125 0.000 0.613 121 A CB -0.427 18.491 19.000 -0.135 0.000 0.829 121 A HN 1.133 nan 8.150 nan 0.000 0.442 122 V N -0.263 119.600 119.914 -0.086 0.000 2.789 122 V HA 0.553 4.672 4.120 -0.000 0.000 0.311 122 V C -0.836 175.313 176.094 0.091 0.000 1.073 122 V CA -0.460 61.805 62.300 -0.058 0.000 0.921 122 V CB 1.645 33.356 31.823 -0.186 0.000 1.009 122 V HN 0.337 nan 8.190 nan 0.000 0.426 123 I N 4.765 125.407 120.570 0.120 0.000 2.498 123 I HA 0.705 4.875 4.170 -0.000 0.000 0.290 123 I C -1.032 175.254 176.117 0.281 0.000 1.032 123 I CA -0.656 60.734 61.300 0.149 0.000 1.073 123 I CB 1.912 39.940 38.000 0.045 0.000 1.251 123 I HN 0.849 nan 8.210 nan 0.000 0.426 124 Y N 4.243 124.572 120.300 0.049 0.000 2.609 124 Y HA 0.781 5.331 4.550 -0.000 0.000 0.336 124 Y C -1.956 174.010 175.900 0.110 0.000 1.129 124 Y CA -1.442 56.718 58.100 0.100 0.000 1.040 124 Y CB 1.449 40.022 38.460 0.189 0.000 1.310 124 Y HN 0.398 nan 8.280 nan 0.000 0.460 125 L N 3.591 124.944 121.223 0.218 0.000 2.333 125 L HA 0.703 5.043 4.340 -0.000 0.000 0.280 125 L C -1.390 175.602 176.870 0.204 0.000 1.004 125 L CA -0.986 53.933 54.840 0.131 0.000 0.820 125 L CB 1.379 43.495 42.059 0.094 0.000 1.247 125 L HN 0.708 nan 8.230 nan 0.000 0.416 126 I N 3.708 124.396 120.570 0.197 0.000 2.433 126 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 126 I C -0.184 176.069 176.117 0.227 0.000 1.001 126 I CA -0.961 60.491 61.300 0.252 0.000 1.119 126 I CB 1.642 39.847 38.000 0.342 0.000 1.289 126 I HN 0.510 nan 8.210 nan 0.000 0.438 127 D N 3.577 124.078 120.400 0.168 0.000 2.346 127 D HA -0.006 4.634 4.640 -0.000 0.000 0.236 127 D C 1.370 177.808 176.300 0.230 0.000 1.259 127 D CA 0.098 54.184 54.000 0.145 0.000 0.898 127 D CB 0.708 41.557 40.800 0.082 0.000 1.178 127 D HN 0.529 nan 8.370 nan 0.000 0.457 128 R N -0.507 120.105 120.500 0.187 0.000 2.237 128 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 128 R C 1.339 177.799 176.300 0.266 0.000 1.080 128 R CA 1.078 57.320 56.100 0.235 0.000 0.995 128 R CB -0.306 30.070 30.300 0.128 0.000 0.875 128 R HN 0.256 nan 8.270 nan 0.000 0.462 129 S N -0.923 114.857 115.700 0.133 0.000 2.556 129 S HA 0.280 4.750 4.470 -0.000 0.000 0.216 129 S C 1.361 175.888 174.600 -0.122 0.000 0.970 129 S CA -0.018 58.211 58.200 0.048 0.000 0.912 129 S CB 0.764 63.974 63.200 0.017 0.000 0.790 129 S HN 0.605 nan 8.310 nan 0.000 0.504 130 G N 0.285 108.916 108.800 -0.283 0.000 2.179 130 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 130 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 130 G C -0.086 174.604 174.900 -0.350 0.000 0.990 130 G CA -0.143 44.493 45.100 -0.774 0.000 0.646 130 G HN 0.590 nan 8.290 nan 0.000 0.517 131 V N 1.668 121.499 119.914 -0.139 0.000 2.432 131 V HA 0.693 4.813 4.120 -0.000 0.000 0.275 131 V C 1.002 177.145 176.094 0.081 0.000 1.043 131 V CA -0.136 62.129 62.300 -0.057 0.000 0.925 131 V CB 1.373 33.173 31.823 -0.039 0.000 0.985 131 V HN 1.087 nan 8.190 nan 0.000 0.466 132 A N 4.565 127.499 122.820 0.191 0.000 2.451 132 A HA 0.411 4.731 4.320 -0.000 0.000 0.266 132 A C 0.926 178.640 177.584 0.216 0.000 1.119 132 A CA 0.216 52.453 52.037 0.333 0.000 0.786 132 A CB 0.512 19.874 19.000 0.602 0.000 1.061 132 A HN 1.361 nan 8.150 nan 0.000 0.503 133 V N -0.179 119.842 119.914 0.179 0.000 3.590 133 V HA 0.612 4.731 4.120 -0.000 0.000 0.265 133 V C 0.647 176.801 176.094 0.099 0.000 1.239 133 V CA 0.784 63.153 62.300 0.114 0.000 1.117 133 V CB -0.989 30.882 31.823 0.079 0.000 0.818 133 V HN 1.614 nan 8.190 nan 0.000 0.451 134 A N -0.446 122.459 122.820 0.141 0.000 2.566 134 A HA 0.960 5.280 4.320 -0.000 0.000 0.297 134 A C -0.704 176.994 177.584 0.191 0.000 1.059 134 A CA 0.078 52.174 52.037 0.099 0.000 0.691 134 A CB 1.434 20.456 19.000 0.037 0.000 1.282 134 A HN 1.700 nan 8.150 nan 0.000 0.401 135 A N 0.235 123.163 122.820 0.180 0.000 2.612 135 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 135 A C 0.824 178.532 177.584 0.206 0.000 1.075 135 A CA 0.301 52.465 52.037 0.212 0.000 0.680 135 A CB 0.481 19.575 19.000 0.157 0.000 1.279 135 A HN 2.086 nan 8.150 nan 0.000 0.411 136 S N 0.545 116.327 115.700 0.137 0.000 2.423 136 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 136 S C 0.799 175.461 174.600 0.104 0.000 1.014 136 S CA 1.558 59.843 58.200 0.141 0.000 0.965 136 S CB -0.482 62.747 63.200 0.047 0.000 0.785 136 S HN 1.047 nan 8.310 nan 0.000 0.495 137 N N 1.414 120.082 118.700 -0.053 0.000 2.320 137 N HA 0.036 4.776 4.740 -0.000 0.000 0.237 137 N C 1.015 176.455 175.510 -0.117 0.000 1.129 137 N CA -0.319 52.625 53.050 -0.177 0.000 0.854 137 N CB -0.973 37.295 38.487 -0.364 0.000 1.083 137 N HN 0.814 nan 8.380 nan 0.000 0.504 138 W N 0.264 121.512 121.300 -0.087 0.000 2.424 138 W HA -0.052 4.608 4.660 -0.000 0.000 0.264 138 W C 0.254 176.756 176.519 -0.029 0.000 1.229 138 W CA 0.339 57.662 57.345 -0.037 0.000 1.208 138 W CB -0.565 28.889 29.460 -0.010 0.000 1.127 138 W HN 0.237 nan 8.180 nan 0.000 0.588 139 Q N 0.485 119.770 119.800 -0.858 0.000 2.396 139 Q HA -0.001 4.338 4.340 -0.000 0.000 0.209 139 Q C 0.516 176.284 176.000 -0.387 0.000 0.906 139 Q CA 0.391 55.694 55.803 -0.835 0.000 0.927 139 Q CB 0.260 28.365 28.738 -1.055 0.000 1.069 139 Q HN 0.141 nan 8.270 nan 0.000 0.523 140 E N 1.425 121.455 120.200 -0.284 0.000 2.349 140 E HA 0.046 4.395 4.350 -0.000 0.000 0.265 140 E C -1.737 174.801 176.600 -0.103 0.000 1.064 140 E CA -1.938 54.355 56.400 -0.178 0.000 0.886 140 E CB 0.257 29.857 29.700 -0.168 0.000 1.036 140 E HN -0.023 nan 8.360 nan 0.000 0.413 141 P HA -0.081 nan 4.420 nan 0.000 0.230 141 P C 0.661 177.967 177.300 0.010 0.000 1.158 141 P CA 1.100 64.185 63.100 -0.025 0.000 0.769 141 P CB 0.021 31.709 31.700 -0.021 0.000 0.807 142 T N -4.246 110.312 114.554 0.006 0.000 3.223 142 T HA 0.169 4.519 4.350 -0.000 0.000 0.259 142 T C 0.664 175.420 174.700 0.094 0.000 1.015 142 T CA -0.446 61.698 62.100 0.074 0.000 0.908 142 T CB -0.864 68.051 68.868 0.080 0.000 1.054 142 T HN -0.060 nan 8.240 nan 0.000 0.567 143 S N 1.066 116.791 115.700 0.043 0.000 2.642 143 S HA 0.034 4.504 4.470 -0.000 0.000 0.308 143 S C 0.533 175.305 174.600 0.288 0.000 1.255 143 S CA -0.421 57.820 58.200 0.068 0.000 1.057 143 S CB -0.355 62.903 63.200 0.097 0.000 0.785 143 S HN 0.370 nan 8.310 nan 0.000 0.500 144 F N 4.016 123.975 119.950 0.015 0.000 2.789 144 F HA 0.189 4.715 4.527 -0.000 0.000 0.300 144 F C 1.100 176.997 175.800 0.162 0.000 1.132 144 F CA -0.578 57.447 58.000 0.041 0.000 1.404 144 F CB -1.056 37.760 39.000 -0.307 0.000 1.114 144 F HN 0.244 nan 8.300 nan 0.000 0.584 145 V N 0.577 120.675 119.914 0.307 0.000 2.673 145 V HA 0.321 4.441 4.120 -0.000 0.000 0.303 145 V C 1.334 177.530 176.094 0.170 0.000 1.046 145 V CA 1.059 63.503 62.300 0.239 0.000 1.126 145 V CB 0.327 32.269 31.823 0.198 0.000 0.934 145 V HN 0.631 nan 8.190 nan 0.000 0.487 146 G N 3.902 112.777 108.800 0.126 0.000 2.199 146 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.254 146 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.254 146 G C 0.113 175.000 174.900 -0.021 0.000 0.982 146 G CA 0.315 45.446 45.100 0.051 0.000 0.632 146 G HN 0.707 nan 8.290 nan 0.000 0.529 147 N N 0.644 119.309 118.700 -0.059 0.000 2.493 147 N HA 0.488 5.227 4.740 -0.000 0.000 0.275 147 N C -0.827 174.341 175.510 -0.570 0.000 1.186 147 N CA -0.181 52.685 53.050 -0.307 0.000 0.978 147 N CB 0.875 39.137 38.487 -0.376 0.000 1.184 147 N HN 0.204 nan 8.380 nan 0.000 0.487 148 D N 0.473 120.524 120.400 -0.581 0.000 2.280 148 D HA 0.173 4.813 4.640 -0.000 0.000 0.236 148 D C -1.064 174.925 176.300 -0.518 0.000 1.082 148 D CA -0.270 53.451 54.000 -0.465 0.000 0.834 148 D CB 0.379 41.043 40.800 -0.226 0.000 1.100 148 D HN 0.452 nan 8.370 nan 0.000 0.486 149 Y N 2.208 122.435 120.300 -0.122 0.000 2.696 149 Y HA 0.377 4.926 4.550 -0.000 0.000 0.260 149 Y C 1.757 177.305 175.900 -0.587 0.000 1.165 149 Y CA -0.367 57.542 58.100 -0.318 0.000 1.189 149 Y CB 0.178 38.517 38.460 -0.203 0.000 1.180 149 Y HN 0.535 nan 8.280 nan 0.000 0.538 150 A N 0.440 123.024 122.820 -0.393 0.000 2.019 150 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 150 A C 1.858 179.399 177.584 -0.072 0.000 1.164 150 A CA 1.738 53.547 52.037 -0.380 0.000 0.644 150 A CB -1.248 17.596 19.000 -0.259 0.000 0.805 150 A HN 0.638 nan 8.150 nan 0.000 0.449 151 F N -0.680 119.200 119.950 -0.117 0.000 2.604 151 F HA 0.181 4.707 4.527 -0.000 0.000 0.298 151 F C 0.888 176.614 175.800 -0.124 0.000 1.131 151 F CA -0.187 57.757 58.000 -0.093 0.000 1.457 151 F CB -0.084 38.859 39.000 -0.096 0.000 1.095 151 F HN -0.123 nan 8.300 nan 0.000 0.574 152 R N 2.136 122.070 120.500 -0.943 0.000 2.390 152 R HA 0.046 4.386 4.340 -0.000 0.000 0.291 152 R C 0.525 176.532 176.300 -0.489 0.000 1.070 152 R CA -0.163 55.411 56.100 -0.878 0.000 1.014 152 R CB 0.681 30.083 30.300 -1.497 0.000 1.007 152 R HN 0.165 nan 8.270 nan 0.000 0.466 153 D N 1.723 121.887 120.400 -0.394 0.000 2.149 153 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 153 D C 1.704 177.958 176.300 -0.078 0.000 0.990 153 D CA 1.530 55.355 54.000 -0.292 0.000 0.839 153 D CB -0.124 40.381 40.800 -0.491 0.000 0.948 153 D HN 0.649 nan 8.370 nan 0.000 0.460 154 Y N -0.621 119.789 120.300 0.183 0.000 2.403 154 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 154 Y C 1.939 177.883 175.900 0.074 0.000 1.143 154 Y CA 0.491 58.699 58.100 0.181 0.000 1.257 154 Y CB -1.079 37.473 38.460 0.153 0.000 0.984 154 Y HN -0.002 nan 8.280 nan 0.000 0.550 155 F N 2.621 122.472 119.950 -0.165 0.000 2.104 155 F HA 0.035 4.562 4.527 -0.000 0.000 0.288 155 F C 2.663 178.433 175.800 -0.050 0.000 1.107 155 F CA 1.633 59.594 58.000 -0.063 0.000 1.208 155 F CB -0.433 38.470 39.000 -0.161 0.000 1.033 155 F HN 0.002 nan 8.300 nan 0.000 0.478 156 R N 0.674 121.140 120.500 -0.056 0.000 2.092 156 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 156 R C 1.903 178.108 176.300 -0.159 0.000 1.119 156 R CA 2.098 58.123 56.100 -0.126 0.000 0.970 156 R CB -1.161 29.151 30.300 0.020 0.000 0.864 156 R HN 0.395 nan 8.270 nan 0.000 0.440 157 L N 0.539 121.701 121.223 -0.102 0.000 2.240 157 L HA 0.114 4.454 4.340 -0.000 0.000 0.211 157 L C 2.697 179.522 176.870 -0.074 0.000 1.106 157 L CA 0.818 55.617 54.840 -0.069 0.000 0.793 157 L CB -0.460 41.580 42.059 -0.031 0.000 0.927 157 L HN 0.386 nan 8.230 nan 0.000 0.446 158 A N -0.188 122.576 122.820 -0.094 0.000 1.968 158 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 158 A C 2.317 179.800 177.584 -0.168 0.000 1.169 158 A CA 1.081 53.058 52.037 -0.099 0.000 0.638 158 A CB -0.491 18.471 19.000 -0.064 0.000 0.812 158 A HN 0.162 nan 8.150 nan 0.000 0.446 159 V N 0.043 119.780 119.914 -0.294 0.000 2.307 159 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 159 V C 2.640 178.643 176.094 -0.153 0.000 1.045 159 V CA 2.245 64.378 62.300 -0.277 0.000 1.024 159 V CB -0.754 30.815 31.823 -0.423 0.000 0.651 159 V HN 0.654 nan 8.190 nan 0.000 0.449 160 R N 0.075 120.498 120.500 -0.129 0.000 2.070 160 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 160 R C 1.738 178.004 176.300 -0.057 0.000 1.137 160 R CA 2.128 58.182 56.100 -0.076 0.000 0.945 160 R CB -0.187 30.076 30.300 -0.061 0.000 0.845 160 R HN 0.504 nan 8.270 nan 0.000 0.430 161 D N -1.208 119.160 120.400 -0.054 0.000 2.389 161 D HA 0.204 4.844 4.640 -0.000 0.000 0.206 161 D C 0.692 176.972 176.300 -0.035 0.000 1.055 161 D CA 0.988 54.967 54.000 -0.036 0.000 0.856 161 D CB 1.012 41.797 40.800 -0.023 0.000 0.957 161 D HN 0.493 nan 8.370 nan 0.000 0.509 165 E N 0.082 120.408 120.200 0.210 0.000 2.349 165 E HA 0.532 4.882 4.350 -0.000 0.000 0.290 165 E C -1.558 175.272 176.600 0.385 0.000 0.901 165 E CA -0.318 56.223 56.400 0.234 0.000 0.800 165 E CB 1.245 31.028 29.700 0.140 0.000 1.303 165 E HN 1.162 nan 8.360 nan 0.000 0.397 166 H N 1.723 120.987 119.070 0.324 0.000 3.042 166 H HA 0.464 5.020 4.556 -0.000 0.000 0.346 166 H C -1.977 173.675 175.328 0.541 0.000 1.294 166 H CA -0.899 55.394 56.048 0.408 0.000 1.141 166 H CB 0.830 30.766 29.762 0.289 0.000 1.872 166 H HN 0.289 nan 8.280 nan 0.000 0.541 167 F N 1.559 121.757 119.950 0.414 0.000 2.385 167 F HA 0.757 5.284 4.527 -0.000 0.000 0.336 167 F C -0.124 175.856 175.800 0.299 0.000 1.100 167 F CA 0.740 58.974 58.000 0.389 0.000 1.116 167 F CB 0.912 40.165 39.000 0.421 0.000 1.166 167 F HN 0.994 nan 8.300 nan 0.000 0.511 171 T N -1.529 113.070 114.554 0.074 0.000 3.031 171 T HA 0.079 4.429 4.350 -0.000 0.000 0.254 171 T C 2.040 176.780 174.700 0.067 0.000 1.060 171 T CA 1.697 63.853 62.100 0.093 0.000 1.135 171 T CB 0.101 69.062 68.868 0.156 0.000 0.896 171 T HN 0.339 nan 8.240 nan 0.000 0.472 172 V N 2.577 122.508 119.914 0.028 0.000 2.374 172 V HA -0.029 4.091 4.120 -0.000 0.000 0.241 172 V C 3.120 179.294 176.094 0.134 0.000 1.034 172 V CA 1.623 63.970 62.300 0.078 0.000 1.037 172 V CB -0.612 31.272 31.823 0.102 0.000 0.682 172 V HN 0.684 nan 8.190 nan 0.000 0.463 173 S N -0.329 115.475 115.700 0.174 0.000 2.428 173 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 173 S C 1.123 175.801 174.600 0.129 0.000 1.014 173 S CA 0.777 59.098 58.200 0.202 0.000 0.957 173 S CB -0.434 62.933 63.200 0.279 0.000 0.784 173 S HN 0.602 nan 8.310 nan 0.000 0.499 174 K N 0.411 120.881 120.400 0.117 0.000 3.069 174 K HA -0.176 4.143 4.320 -0.000 0.000 0.267 174 K C -0.553 176.124 176.600 0.129 0.000 1.082 174 K CA 0.757 57.115 56.287 0.119 0.000 0.782 174 K CB -1.609 30.949 32.500 0.098 0.000 1.230 174 K HN 0.578 nan 8.250 nan 0.000 0.488 175 R N 0.564 121.144 120.500 0.133 0.000 2.599 175 R HA 0.338 4.677 4.340 -0.000 0.000 0.295 175 R C -2.416 173.964 176.300 0.133 0.000 0.963 175 R CA -2.006 54.165 56.100 0.119 0.000 0.883 175 R CB 1.655 32.002 30.300 0.078 0.000 1.171 175 R HN -0.078 nan 8.270 nan 0.000 0.450 176 P HA 0.245 nan 4.420 nan 0.000 0.275 176 P C -0.569 176.661 177.300 -0.117 0.000 1.228 176 P CA -0.196 63.000 63.100 0.159 0.000 0.786 176 P CB 1.494 33.427 31.700 0.387 0.000 0.927 177 G N 1.251 109.698 108.800 -0.588 0.000 2.601 177 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 177 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 177 G C -2.135 172.220 174.900 -0.908 0.000 1.456 177 G CA -0.658 44.063 45.100 -0.632 0.000 0.804 177 G HN 0.547 nan 8.290 nan 0.000 0.499 178 L N 0.752 121.821 121.223 -0.257 0.000 2.264 178 L HA 0.683 5.023 4.340 -0.000 0.000 0.289 178 L C -1.140 175.564 176.870 -0.277 0.000 1.044 178 L CA -0.879 53.989 54.840 0.048 0.000 0.807 178 L CB 0.278 42.713 42.059 0.627 0.000 1.192 178 L HN 0.471 nan 8.230 nan 0.000 0.425 179 Y N 5.958 126.169 120.300 -0.148 0.000 2.341 179 Y HA 0.508 5.057 4.550 -0.000 0.000 0.340 179 Y C -0.010 175.789 175.900 -0.167 0.000 0.997 179 Y CA -0.555 57.365 58.100 -0.299 0.000 1.149 179 Y CB 0.774 38.820 38.460 -0.689 0.000 1.171 179 Y HN 0.395 nan 8.280 nan 0.000 0.494 180 I N 3.888 124.431 120.570 -0.045 0.000 2.355 180 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 180 I C -0.420 175.661 176.117 -0.060 0.000 0.999 180 I CA -0.557 60.737 61.300 -0.010 0.000 1.163 180 I CB 1.183 39.178 38.000 -0.008 0.000 1.316 180 I HN 0.544 nan 8.210 nan 0.000 0.454 181 S N 6.578 122.271 115.700 -0.012 0.000 2.513 181 S HA 0.685 5.155 4.470 -0.000 0.000 0.299 181 S C -0.572 174.024 174.600 -0.007 0.000 1.087 181 S CA -1.000 57.186 58.200 -0.024 0.000 1.012 181 S CB 2.652 65.886 63.200 0.057 0.000 1.044 181 S HN 0.523 nan 8.310 nan 0.000 0.485 182 R N 1.082 121.566 120.500 -0.026 0.000 2.621 182 R HA 0.412 4.752 4.340 -0.000 0.000 0.292 182 R C -0.602 175.679 176.300 -0.031 0.000 0.969 182 R CA -0.701 55.384 56.100 -0.025 0.000 0.887 182 R CB 2.220 32.505 30.300 -0.025 0.000 1.180 182 R HN 0.829 nan 8.270 nan 0.000 0.450 183 R N 2.006 122.481 120.500 -0.041 0.000 2.389 183 R HA 0.199 4.538 4.340 -0.000 0.000 0.295 183 R C -0.639 175.643 176.300 -0.030 0.000 1.075 183 R CA -0.222 55.846 56.100 -0.052 0.000 1.005 183 R CB 0.708 30.966 30.300 -0.070 0.000 0.987 183 R HN 0.237 nan 8.270 nan 0.000 0.452 184 V N 5.309 125.212 119.914 -0.018 0.000 2.406 184 V HA 0.143 4.263 4.120 -0.000 0.000 0.272 184 V C -0.183 175.906 176.094 -0.008 0.000 1.043 184 V CA -0.373 61.923 62.300 -0.007 0.000 0.915 184 V CB 1.296 33.124 31.823 0.008 0.000 0.988 184 V HN 0.778 nan 8.190 nan 0.000 0.466 185 D N 3.546 123.941 120.400 -0.009 0.000 2.163 185 D HA 0.630 5.270 4.640 -0.000 0.000 0.248 185 D C 0.274 176.573 176.300 -0.003 0.000 1.035 185 D CA 0.119 54.114 54.000 -0.008 0.000 0.872 185 D CB 2.522 43.315 40.800 -0.011 0.000 1.183 185 D HN 0.685 nan 8.370 nan 0.000 0.445 186 G N 0.721 109.521 108.800 -0.001 0.000 2.685 186 G HA2 0.423 4.383 3.960 -0.000 0.000 0.298 186 G HA3 0.423 4.383 3.960 -0.000 0.000 0.298 186 G C -1.860 173.040 174.900 0.000 0.000 1.277 186 G CA -1.244 43.857 45.100 0.001 0.000 0.986 186 G HN 0.136 nan 8.290 nan 0.000 0.487 187 P HA -0.110 nan 4.420 nan 0.000 0.219 187 P C 1.498 178.798 177.300 0.001 0.000 1.149 187 P CA 1.906 65.006 63.100 0.000 0.000 0.835 187 P CB 0.255 31.955 31.700 0.001 0.000 0.778 188 G N -3.008 105.794 108.800 0.002 0.000 3.159 188 G HA2 0.490 4.450 3.960 -0.000 0.000 0.232 188 G HA3 0.490 4.450 3.960 -0.000 0.000 0.232 188 G C 0.555 175.456 174.900 0.002 0.000 1.116 188 G CA 0.384 45.485 45.100 0.002 0.000 0.767 188 G HN 0.615 nan 8.290 nan 0.000 0.547 189 G N -0.192 108.608 108.800 0.000 0.000 2.318 189 G HA2 0.081 4.040 3.960 -0.000 0.000 0.367 189 G HA3 0.081 4.040 3.960 -0.000 0.000 0.367 189 G C -3.055 171.844 174.900 -0.002 0.000 1.260 189 G CA -0.695 44.403 45.100 -0.002 0.000 1.055 189 G HN 0.141 nan 8.290 nan 0.000 0.484 190 P HA 0.480 nan 4.420 nan 0.000 0.269 190 P C 0.620 177.925 177.300 0.008 0.000 1.217 190 P CA 0.093 63.189 63.100 -0.008 0.000 0.783 190 P CB 0.518 32.206 31.700 -0.020 0.000 0.898 191 L N -0.390 120.842 121.223 0.015 0.000 3.066 191 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 191 L C 0.989 177.896 176.870 0.062 0.000 1.101 191 L CA 0.427 55.288 54.840 0.034 0.000 1.022 191 L CB 0.602 42.676 42.059 0.026 0.000 1.600 191 L HN 0.676 nan 8.230 nan 0.000 0.559 192 G N -0.479 108.357 108.800 0.059 0.000 2.336 192 G HA2 0.407 4.367 3.960 -0.000 0.000 0.286 192 G HA3 0.407 4.367 3.960 -0.000 0.000 0.286 192 G C -2.006 172.936 174.900 0.070 0.000 1.269 192 G CA -0.348 44.820 45.100 0.114 0.000 0.873 192 G HN -0.298 nan 8.290 nan 0.000 0.494 193 V N 0.372 120.357 119.914 0.119 0.000 2.711 193 V HA 0.526 4.645 4.120 -0.000 0.000 0.304 193 V C -0.935 175.186 176.094 0.045 0.000 1.097 193 V CA -0.458 61.884 62.300 0.070 0.000 0.906 193 V CB 1.639 33.531 31.823 0.116 0.000 1.015 193 V HN 0.885 nan 8.190 nan 0.000 0.427 194 I N 5.741 126.302 120.570 -0.016 0.000 2.365 194 I HA 0.654 4.824 4.170 -0.000 0.000 0.291 194 I C -0.496 175.527 176.117 -0.156 0.000 1.004 194 I CA 0.222 61.480 61.300 -0.070 0.000 1.311 194 I CB 1.377 39.351 38.000 -0.043 0.000 1.401 194 I HN 0.407 nan 8.210 nan 0.000 0.491 195 V N 7.163 126.883 119.914 -0.324 0.000 2.656 195 V HA 0.826 4.946 4.120 -0.000 0.000 0.307 195 V C -0.170 175.732 176.094 -0.320 0.000 1.051 195 V CA -0.701 61.322 62.300 -0.462 0.000 0.893 195 V CB 1.387 32.615 31.823 -0.993 0.000 0.999 195 V HN 0.862 nan 8.190 nan 0.000 0.426 196 A N 3.651 126.352 122.820 -0.198 0.000 2.318 196 A HA 0.737 5.057 4.320 -0.000 0.000 0.317 196 A C -0.433 177.065 177.584 -0.143 0.000 1.159 196 A CA -0.685 51.285 52.037 -0.112 0.000 0.799 196 A CB 1.085 20.032 19.000 -0.088 0.000 1.194 196 A HN 0.774 nan 8.150 nan 0.000 0.479 197 K N 3.017 123.348 120.400 -0.114 0.000 2.293 197 K HA 0.495 4.815 4.320 -0.000 0.000 0.267 197 K C -1.566 174.856 176.600 -0.297 0.000 1.010 197 K CA -0.585 55.515 56.287 -0.312 0.000 0.875 197 K CB 0.842 33.168 32.500 -0.289 0.000 1.106 197 K HN 0.584 nan 8.250 nan 0.000 0.450 198 L N 4.288 125.295 121.223 -0.360 0.000 2.282 198 L HA 0.359 4.699 4.340 -0.000 0.000 0.288 198 L C -0.821 175.690 176.870 -0.599 0.000 1.033 198 L CA 0.176 54.752 54.840 -0.440 0.000 0.807 198 L CB 1.241 43.040 42.059 -0.434 0.000 1.209 198 L HN 0.659 nan 8.230 nan 0.000 0.423 199 E N 4.010 123.885 120.200 -0.541 0.000 2.232 199 E HA 0.341 4.691 4.350 -0.000 0.000 0.264 199 E C -0.840 175.423 176.600 -0.561 0.000 0.973 199 E CA -0.287 55.870 56.400 -0.404 0.000 0.849 199 E CB 1.392 30.983 29.700 -0.181 0.000 1.198 199 E HN 0.573 nan 8.360 nan 0.000 0.407 200 F N 0.317 120.250 119.950 -0.029 0.000 2.775 200 F HA 0.164 4.691 4.527 -0.000 0.000 0.313 200 F C 0.775 176.493 175.800 -0.136 0.000 1.121 200 F CA -0.284 57.670 58.000 -0.076 0.000 1.206 200 F CB 0.518 39.483 39.000 -0.057 0.000 1.052 200 F HN 0.348 nan 8.300 nan 0.000 0.524 201 D N 0.638 121.048 120.400 0.017 0.000 2.203 201 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 201 D C 2.429 178.692 176.300 -0.061 0.000 0.997 201 D CA 1.799 55.785 54.000 -0.024 0.000 0.863 201 D CB -0.200 40.581 40.800 -0.031 0.000 0.928 201 D HN 0.405 nan 8.370 nan 0.000 0.458 202 G N -0.040 108.719 108.800 -0.069 0.000 2.545 202 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.212 202 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.212 202 G C 1.688 176.521 174.900 -0.111 0.000 1.144 202 G CA 0.565 45.621 45.100 -0.073 0.000 0.813 202 G HN 0.335 nan 8.290 nan 0.000 0.531 203 V N 0.218 120.032 119.914 -0.166 0.000 2.427 203 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 203 V C 2.198 177.873 176.094 -0.699 0.000 1.051 203 V CA 2.675 64.752 62.300 -0.372 0.000 1.048 203 V CB -0.428 31.165 31.823 -0.384 0.000 0.666 203 V HN 0.471 nan 8.190 nan 0.000 0.456 204 E N 0.784 120.667 120.200 -0.528 0.000 2.153 204 E HA -0.086 4.263 4.350 -0.000 0.000 0.194 204 E C 2.359 178.892 176.600 -0.112 0.000 0.988 204 E CA 1.305 57.479 56.400 -0.377 0.000 0.811 204 E CB -0.393 29.192 29.700 -0.191 0.000 0.746 204 E HN 0.767 nan 8.360 nan 0.000 0.466 205 A N 1.545 124.309 122.820 -0.093 0.000 1.929 205 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 205 A C 1.663 179.263 177.584 0.027 0.000 1.176 205 A CA 1.411 53.436 52.037 -0.019 0.000 0.628 205 A CB -0.223 18.762 19.000 -0.025 0.000 0.816 205 A HN 0.070 nan 8.150 nan 0.000 0.444 206 D N -0.883 119.523 120.400 0.009 0.000 2.123 206 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 206 D C 1.657 178.113 176.300 0.261 0.000 0.992 206 D CA 1.088 55.149 54.000 0.102 0.000 0.833 206 D CB -0.278 40.575 40.800 0.089 0.000 0.954 206 D HN 0.666 nan 8.370 nan 0.000 0.455 207 W N 1.532 122.856 121.300 0.038 0.000 2.409 207 W HA 0.021 4.681 4.660 -0.000 0.000 0.299 207 W C 2.384 178.920 176.519 0.028 0.000 1.203 207 W CA -0.013 57.355 57.345 0.038 0.000 1.298 207 W CB -1.223 28.264 29.460 0.046 0.000 1.127 207 W HN 0.063 nan 8.180 nan 0.000 0.528 208 Q N 0.099 120.044 119.800 0.242 0.000 2.062 208 Q HA -0.216 4.124 4.340 -0.000 0.000 0.209 208 Q C 2.264 178.323 176.000 0.098 0.000 0.996 208 Q CA 2.553 58.428 55.803 0.121 0.000 0.859 208 Q CB -0.812 27.963 28.738 0.063 0.000 0.920 208 Q HN 0.237 nan 8.270 nan 0.000 0.415 209 A N 0.564 123.442 122.820 0.097 0.000 2.121 209 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 209 A C 2.153 179.785 177.584 0.079 0.000 1.154 209 A CA 1.599 53.680 52.037 0.074 0.000 0.679 209 A CB -0.397 18.640 19.000 0.063 0.000 0.795 209 A HN 0.502 nan 8.150 nan 0.000 0.458 210 S N -1.732 114.031 115.700 0.104 0.000 2.481 210 S HA 0.290 4.760 4.470 -0.000 0.000 0.231 210 S C 1.606 176.247 174.600 0.068 0.000 0.996 210 S CA 1.228 59.480 58.200 0.087 0.000 0.942 210 S CB -0.469 62.791 63.200 0.099 0.000 0.768 210 S HN 1.870 nan 8.310 nan 0.000 0.520 211 G N 0.844 109.690 108.800 0.076 0.000 2.179 211 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 211 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 211 G C -0.011 174.945 174.900 0.094 0.000 0.977 211 G CA 0.391 45.538 45.100 0.078 0.000 0.641 211 G HN 0.586 nan 8.290 nan 0.000 0.533 212 K N 1.468 121.914 120.400 0.077 0.000 2.579 212 K HA 0.360 4.679 4.320 -0.000 0.000 0.225 212 K C -2.635 173.990 176.600 0.043 0.000 0.992 212 K CA -1.875 54.451 56.287 0.065 0.000 1.018 212 K CB 2.488 34.996 32.500 0.014 0.000 1.249 212 K HN 0.074 nan 8.250 nan 0.000 0.489 213 P HA -0.021 nan 4.420 nan 0.000 0.266 213 P C -0.916 176.448 177.300 0.107 0.000 1.193 213 P CA 0.016 63.192 63.100 0.128 0.000 0.770 213 P CB 0.983 32.768 31.700 0.141 0.000 0.836 214 A N 2.740 125.642 122.820 0.137 0.000 2.556 214 A HA 0.836 5.156 4.320 -0.000 0.000 0.294 214 A C -1.613 176.117 177.584 0.243 0.000 1.091 214 A CA -0.575 51.398 52.037 -0.107 0.000 0.704 214 A CB 1.397 19.906 19.000 -0.817 0.000 1.300 214 A HN 0.617 nan 8.150 nan 0.000 0.406 215 Y N -1.823 118.482 120.300 0.008 0.000 2.552 215 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 215 Y C -1.410 174.483 175.900 -0.011 0.000 1.094 215 Y CA -1.412 56.763 58.100 0.125 0.000 1.028 215 Y CB 1.004 39.550 38.460 0.143 0.000 1.321 215 Y HN 0.461 nan 8.280 nan 0.000 0.456 216 V N 2.840 122.832 119.914 0.130 0.000 2.495 216 V HA 0.713 4.832 4.120 -0.000 0.000 0.298 216 V C -0.288 175.709 176.094 -0.160 0.000 1.031 216 V CA -0.152 62.107 62.300 -0.067 0.000 0.871 216 V CB 1.877 33.622 31.823 -0.130 0.000 0.988 216 V HN 1.026 nan 8.190 nan 0.000 0.432 217 T N 0.014 114.500 114.554 -0.113 0.000 2.887 217 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 217 T C -0.473 174.160 174.700 -0.112 0.000 1.021 217 T CA -0.889 61.145 62.100 -0.111 0.000 1.000 217 T CB 1.889 70.771 68.868 0.024 0.000 1.034 217 T HN 0.690 nan 8.240 nan 0.000 0.467 218 D N 0.977 121.328 120.400 -0.082 0.000 2.356 218 D HA 0.147 4.786 4.640 -0.000 0.000 0.258 218 D C 1.181 177.569 176.300 0.147 0.000 1.279 218 D CA -0.832 53.241 54.000 0.123 0.000 1.016 218 D CB 0.506 41.429 40.800 0.205 0.000 1.107 218 D HN 0.362 nan 8.370 nan 0.000 0.544 219 R N -0.763 119.847 120.500 0.184 0.000 2.235 219 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 219 R C 1.907 178.264 176.300 0.094 0.000 1.059 219 R CA 0.586 56.765 56.100 0.132 0.000 0.997 219 R CB -0.191 30.187 30.300 0.130 0.000 0.884 219 R HN 0.489 nan 8.270 nan 0.000 0.462 220 R N -1.384 119.175 120.500 0.098 0.000 2.240 220 R HA 0.075 4.415 4.340 -0.000 0.000 0.203 220 R C 0.995 177.319 176.300 0.040 0.000 1.011 220 R CA 0.714 56.857 56.100 0.071 0.000 1.007 220 R CB 0.308 30.662 30.300 0.089 0.000 0.911 220 R HN 0.308 nan 8.270 nan 0.000 0.468 221 G N 1.233 110.053 108.800 0.033 0.000 2.131 221 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.201 221 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.201 221 G C -0.006 174.868 174.900 -0.044 0.000 1.000 221 G CA -0.509 44.594 45.100 0.006 0.000 0.680 221 G HN 0.165 nan 8.290 nan 0.000 0.514 222 I N 1.111 121.642 120.570 -0.066 0.000 2.342 222 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 222 I C 0.990 176.994 176.117 -0.189 0.000 1.010 222 I CA -1.067 60.133 61.300 -0.167 0.000 1.308 222 I CB 1.649 39.478 38.000 -0.285 0.000 1.400 222 I HN -0.112 nan 8.210 nan 0.000 0.488 223 V N 7.544 127.338 119.914 -0.201 0.000 2.479 223 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 223 V C 0.985 176.915 176.094 -0.272 0.000 1.031 223 V CA 0.304 62.483 62.300 -0.203 0.000 1.038 223 V CB 0.630 32.316 31.823 -0.229 0.000 0.981 223 V HN 0.660 nan 8.190 nan 0.000 0.478 224 L N 5.316 126.270 121.223 -0.448 0.000 2.347 224 L HA 0.421 4.761 4.340 -0.000 0.000 0.196 224 L C 0.392 176.828 176.870 -0.724 0.000 1.072 224 L CA 0.506 54.840 54.840 -0.844 0.000 0.817 224 L CB 0.073 41.189 42.059 -1.572 0.000 1.029 224 L HN 0.383 nan 8.230 nan 0.000 0.478 225 I N -0.254 119.987 120.570 -0.549 0.000 2.474 225 I HA 0.465 4.635 4.170 -0.000 0.000 0.294 225 I C -0.406 175.737 176.117 0.043 0.000 1.005 225 I CA -0.219 60.906 61.300 -0.291 0.000 1.113 225 I CB 2.138 39.851 38.000 -0.478 0.000 1.289 225 I HN -0.072 nan 8.210 nan 0.000 0.436 226 T N 1.729 116.348 114.554 0.108 0.000 3.012 226 T HA 0.184 4.534 4.350 -0.000 0.000 0.330 226 T C 0.481 175.324 174.700 0.240 0.000 1.321 226 T CA -0.291 61.995 62.100 0.310 0.000 1.067 226 T CB 1.428 70.447 68.868 0.252 0.000 1.235 226 T HN 0.687 nan 8.240 nan 0.000 0.479 227 S N 3.195 119.113 115.700 0.362 0.000 2.528 227 S HA 0.228 4.698 4.470 -0.000 0.000 0.219 227 S C 0.435 175.021 174.600 -0.025 0.000 0.985 227 S CA -0.141 58.184 58.200 0.208 0.000 0.914 227 S CB -0.091 63.315 63.200 0.344 0.000 0.776 227 S HN 0.514 nan 8.310 nan 0.000 0.526 228 L N 2.540 123.661 121.223 -0.171 0.000 2.318 228 L HA 0.586 4.926 4.340 -0.000 0.000 0.277 228 L C -2.449 174.229 176.870 -0.319 0.000 1.008 228 L CA -2.558 52.010 54.840 -0.453 0.000 0.846 228 L CB 1.469 42.821 42.059 -1.179 0.000 1.220 228 L HN -0.161 nan 8.230 nan 0.000 0.423 229 P HA -0.135 nan 4.420 nan 0.000 0.218 229 P C 1.379 178.597 177.300 -0.137 0.000 1.148 229 P CA 1.515 64.532 63.100 -0.138 0.000 0.822 229 P CB 0.227 31.864 31.700 -0.104 0.000 0.784 230 S N -2.890 112.706 115.700 -0.174 0.000 2.547 230 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 230 S C 1.325 175.925 174.600 0.001 0.000 0.980 230 S CA 0.334 58.470 58.200 -0.106 0.000 0.941 230 S CB -1.154 61.975 63.200 -0.118 0.000 0.763 230 S HN 0.157 nan 8.310 nan 0.000 0.532 231 W N 2.124 123.312 121.300 -0.186 0.000 3.003 231 W HA 0.408 5.068 4.660 -0.000 0.000 0.257 231 W C 1.183 177.519 176.519 -0.304 0.000 1.308 231 W CA -1.338 55.843 57.345 -0.274 0.000 1.529 231 W CB -0.651 28.621 29.460 -0.312 0.000 1.115 231 W HN 0.243 nan 8.180 nan 0.000 0.659 232 R N 1.135 121.573 120.500 -0.104 0.000 2.502 232 R HA 0.099 4.439 4.340 -0.000 0.000 0.292 232 R C -0.126 175.965 176.300 -0.348 0.000 0.998 232 R CA 0.335 56.203 56.100 -0.386 0.000 1.056 232 R CB -0.171 29.776 30.300 -0.587 0.000 0.939 232 R HN -0.213 nan 8.270 nan 0.000 0.411 236 T N 1.087 115.555 114.554 -0.142 0.000 3.065 236 T HA 0.309 4.659 4.350 -0.000 0.000 0.252 236 T C 0.346 175.033 174.700 -0.022 0.000 1.099 236 T CA 0.638 62.694 62.100 -0.075 0.000 1.063 236 T CB -0.260 68.660 68.868 0.087 0.000 0.948 236 T HN 0.580 nan 8.240 nan 0.000 0.506 237 K N 1.383 121.764 120.400 -0.031 0.000 2.400 237 K HA 0.510 4.830 4.320 -0.000 0.000 0.246 237 K C -2.940 173.647 176.600 -0.022 0.000 0.995 237 K CA -2.339 53.941 56.287 -0.012 0.000 0.840 237 K CB 1.779 34.280 32.500 0.003 0.000 1.293 237 K HN -0.091 nan 8.250 nan 0.000 0.445 238 P HA 0.250 nan 4.420 nan 0.000 0.276 238 P C -0.923 176.373 177.300 -0.007 0.000 1.243 238 P CA 0.030 63.122 63.100 -0.013 0.000 0.768 238 P CB 0.341 32.037 31.700 -0.006 0.000 0.856 239 I N 1.777 122.341 120.570 -0.010 0.000 2.465 239 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 239 I C 0.487 176.604 176.117 0.000 0.000 1.014 239 I CA -1.321 59.978 61.300 -0.001 0.000 1.093 239 I CB 2.072 40.072 38.000 0.000 0.000 1.267 239 I HN 0.289 nan 8.210 nan 0.000 0.431 240 A N 3.781 126.605 122.820 0.005 0.000 2.425 240 A HA 0.129 4.449 4.320 -0.000 0.000 0.242 240 A C 1.021 178.610 177.584 0.009 0.000 1.077 240 A CA -0.107 51.934 52.037 0.006 0.000 0.781 240 A CB 0.340 19.345 19.000 0.008 0.000 1.020 240 A HN 0.905 nan 8.150 nan 0.000 0.494 241 E N 0.448 120.652 120.200 0.007 0.000 2.435 241 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 241 E C 0.701 177.308 176.600 0.012 0.000 1.029 241 E CA 1.067 57.472 56.400 0.009 0.000 0.865 241 E CB -0.018 29.686 29.700 0.007 0.000 0.833 241 E HN 0.699 nan 8.360 nan 0.000 0.510 242 D N 0.626 121.032 120.400 0.011 0.000 2.149 242 D HA -0.187 4.452 4.640 -0.000 0.000 0.194 242 D C 1.690 178.000 176.300 0.016 0.000 1.001 242 D CA 1.064 55.071 54.000 0.012 0.000 0.849 242 D CB 0.145 40.952 40.800 0.011 0.000 0.939 242 D HN 0.273 nan 8.370 nan 0.000 0.449 243 R N -0.150 120.362 120.500 0.019 0.000 2.146 243 R HA 0.154 4.494 4.340 -0.000 0.000 0.206 243 R C 2.608 178.928 176.300 0.034 0.000 1.049 243 R CA -0.087 56.029 56.100 0.027 0.000 1.029 243 R CB -0.364 29.953 30.300 0.028 0.000 0.949 243 R HN 0.237 nan 8.270 nan 0.000 0.471 244 L N 0.698 121.939 121.223 0.029 0.000 2.093 244 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 244 L C 2.602 179.494 176.870 0.036 0.000 1.085 244 L CA 1.153 56.014 54.840 0.034 0.000 0.755 244 L CB -0.581 41.492 42.059 0.022 0.000 0.904 244 L HN 0.146 nan 8.230 nan 0.000 0.435 245 A N 0.832 123.667 122.820 0.026 0.000 1.883 245 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 245 A C -0.108 177.490 177.584 0.023 0.000 1.186 245 A CA 1.730 53.780 52.037 0.021 0.000 0.624 245 A CB -1.781 17.228 19.000 0.014 0.000 0.822 245 A HN 0.303 nan 8.150 nan 0.000 0.444 246 P HA -0.035 nan 4.420 nan 0.000 0.220 246 P C 1.362 178.680 177.300 0.029 0.000 1.152 246 P CA 0.785 63.898 63.100 0.021 0.000 0.812 246 P CB -0.173 31.539 31.700 0.019 0.000 0.792 247 I N -0.128 120.472 120.570 0.050 0.000 2.315 247 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 247 I C 2.708 178.871 176.117 0.076 0.000 1.117 247 I CA 1.302 62.649 61.300 0.079 0.000 1.404 247 I CB -0.494 37.590 38.000 0.139 0.000 1.071 247 I HN -0.167 nan 8.210 nan 0.000 0.419 248 R N 0.364 120.902 120.500 0.063 0.000 2.115 248 R HA -0.166 4.174 4.340 -0.000 0.000 0.230 248 R C 2.104 178.417 176.300 0.021 0.000 1.111 248 R CA 1.112 57.241 56.100 0.048 0.000 0.976 248 R CB -0.273 30.050 30.300 0.038 0.000 0.870 248 R HN 0.453 nan 8.270 nan 0.000 0.445 249 E N 0.366 120.574 120.200 0.014 0.000 2.216 249 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 249 E C 1.564 178.164 176.600 -0.000 0.000 0.988 249 E CA 0.518 56.919 56.400 0.000 0.000 0.834 249 E CB 0.226 29.927 29.700 0.000 0.000 0.772 249 E HN 0.125 nan 8.360 nan 0.000 0.479 250 S N 0.555 116.257 115.700 0.004 0.000 2.374 250 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 250 S C 1.199 175.813 174.600 0.024 0.000 1.037 250 S CA 1.385 59.586 58.200 0.001 0.000 1.024 250 S CB -0.253 62.920 63.200 -0.045 0.000 0.861 250 S HN 0.482 nan 8.310 nan 0.000 0.456 251 L N 0.175 121.396 121.223 -0.003 0.000 4.232 251 L HA -0.310 4.030 4.340 -0.000 0.000 0.415 251 L C 1.529 178.380 176.870 -0.030 0.000 1.168 251 L CA 0.610 55.449 54.840 -0.002 0.000 0.966 251 L CB -1.641 40.414 42.059 -0.007 0.000 2.052 251 L HN 0.391 nan 8.230 nan 0.000 0.887 252 Q N 0.448 120.151 119.800 -0.162 0.000 2.181 252 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 252 Q C 1.163 176.782 176.000 -0.635 0.000 0.980 252 Q CA 1.929 57.487 55.803 -0.408 0.000 0.862 252 Q CB 0.084 28.425 28.738 -0.661 0.000 0.905 252 Q HN 0.646 nan 8.270 nan 0.000 0.429 253 F N -0.445 119.389 119.950 -0.194 0.000 2.735 253 F HA 0.382 4.909 4.527 -0.000 0.000 0.304 253 F C 1.172 176.790 175.800 -0.303 0.000 1.119 253 F CA 0.170 57.831 58.000 -0.564 0.000 1.280 253 F CB 0.462 38.939 39.000 -0.872 0.000 0.994 253 F HN 0.218 nan 8.300 nan 0.000 0.520 254 G N 0.834 109.638 108.800 0.007 0.000 2.583 254 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.292 254 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.292 254 G C 0.650 175.589 174.900 0.065 0.000 1.203 254 G CA 0.570 45.709 45.100 0.063 0.000 0.987 254 G HN 0.278 nan 8.290 nan 0.000 0.554 255 D N 2.127 122.581 120.400 0.089 0.000 2.342 255 D HA 0.432 5.072 4.640 -0.000 0.000 0.221 255 D C 1.350 177.707 176.300 0.095 0.000 1.101 255 D CA 0.721 54.767 54.000 0.076 0.000 0.837 255 D CB -0.015 40.823 40.800 0.064 0.000 0.938 255 D HN 0.838 nan 8.370 nan 0.000 0.508 256 A N 2.653 125.553 122.820 0.134 0.000 2.567 256 A HA 0.087 4.407 4.320 -0.000 0.000 0.240 256 A C -0.841 176.796 177.584 0.088 0.000 1.053 256 A CA -0.568 51.560 52.037 0.152 0.000 0.755 256 A CB 0.386 19.530 19.000 0.239 0.000 0.978 256 A HN 0.015 nan 8.150 nan 0.000 0.507 257 P HA 0.011 nan 4.420 nan 0.000 0.233 257 P C 0.131 177.444 177.300 0.022 0.000 1.167 257 P CA 0.300 63.422 63.100 0.038 0.000 0.770 257 P CB -0.291 31.425 31.700 0.027 0.000 0.837 258 L N -1.978 119.255 121.223 0.017 0.000 3.664 258 L HA -0.173 4.167 4.340 -0.000 0.000 0.560 258 L C 0.128 176.977 176.870 -0.035 0.000 1.285 258 L CA 0.054 54.882 54.840 -0.019 0.000 0.864 258 L CB -2.291 39.760 42.059 -0.013 0.000 1.512 258 L HN 0.084 nan 8.230 nan 0.000 0.853 259 L N 0.833 122.029 121.223 -0.045 0.000 2.379 259 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 259 L C -1.598 175.208 176.870 -0.107 0.000 1.084 259 L CA -1.887 52.917 54.840 -0.061 0.000 0.802 259 L CB 1.219 43.248 42.059 -0.050 0.000 1.175 259 L HN -0.064 nan 8.230 nan 0.000 0.448 260 P HA 0.068 nan 4.420 nan 0.000 0.269 260 P C -0.471 176.677 177.300 -0.253 0.000 1.209 260 P CA -0.222 62.781 63.100 -0.162 0.000 0.776 260 P CB 0.398 32.028 31.700 -0.118 0.000 0.876 261 L N 4.862 125.838 121.223 -0.411 0.000 2.543 261 L HA 0.016 4.356 4.340 -0.000 0.000 0.285 261 L C -1.123 175.367 176.870 -0.633 0.000 1.236 261 L CA -0.907 53.497 54.840 -0.726 0.000 0.871 261 L CB -0.230 41.078 42.059 -1.251 0.000 1.121 261 L HN 0.365 nan 8.230 nan 0.000 0.501 262 P HA 0.094 nan 4.420 nan 0.000 0.226 262 P C -0.737 176.508 177.300 -0.092 0.000 1.758 262 P CA -0.149 62.809 63.100 -0.237 0.000 0.896 262 P CB -0.298 31.353 31.700 -0.082 0.000 1.784 263 F N 1.515 121.405 119.950 -0.100 0.000 2.420 263 F HA 0.326 4.852 4.527 -0.000 0.000 0.352 263 F C 1.468 177.253 175.800 -0.025 0.000 1.108 263 F CA -0.984 56.975 58.000 -0.067 0.000 1.162 263 F CB 0.649 39.578 39.000 -0.119 0.000 1.118 263 F HN -0.081 nan 8.300 nan 0.000 0.510 264 R N 1.715 122.344 120.500 0.215 0.000 2.598 264 R HA 0.548 4.888 4.340 -0.000 0.000 0.279 264 R C -0.177 176.179 176.300 0.094 0.000 0.984 264 R CA -1.216 54.957 56.100 0.121 0.000 0.999 264 R CB 0.788 31.148 30.300 0.100 0.000 1.114 264 R HN 0.514 nan 8.270 nan 0.000 0.493 265 K N 0.530 120.968 120.400 0.064 0.000 3.096 265 K HA -0.177 4.143 4.320 -0.000 0.000 0.266 265 K C -0.546 176.075 176.600 0.035 0.000 1.043 265 K CA 0.481 56.794 56.287 0.043 0.000 0.758 265 K CB -1.587 30.936 32.500 0.039 0.000 1.260 265 K HN 0.553 nan 8.250 nan 0.000 0.481 266 I N 1.719 122.313 120.570 0.039 0.000 2.581 266 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 266 I C 0.674 176.799 176.117 0.014 0.000 1.129 266 I CA 0.636 61.950 61.300 0.024 0.000 1.397 266 I CB 0.286 38.309 38.000 0.039 0.000 1.399 266 I HN 0.138 nan 8.210 nan 0.000 0.537 267 E N 5.765 125.967 120.200 0.004 0.000 2.129 267 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 267 E C -0.468 176.129 176.600 -0.004 0.000 0.900 267 E CA -0.779 55.622 56.400 0.001 0.000 0.755 267 E CB 1.790 31.489 29.700 -0.000 0.000 1.117 267 E HN 0.727 nan 8.360 nan 0.000 0.410 268 A N 4.184 127.002 122.820 -0.002 0.000 2.450 268 A HA 0.285 4.605 4.320 -0.000 0.000 0.255 268 A C 0.034 177.614 177.584 -0.008 0.000 1.096 268 A CA 0.001 52.034 52.037 -0.006 0.000 0.778 268 A CB 0.314 19.312 19.000 -0.003 0.000 1.031 268 A HN 0.603 nan 8.150 nan 0.000 0.494 269 R N 2.466 122.959 120.500 -0.011 0.000 2.668 269 R HA 0.416 4.756 4.340 -0.000 0.000 0.279 269 R C -1.783 174.511 176.300 -0.011 0.000 0.976 269 R CA -1.694 54.399 56.100 -0.011 0.000 0.978 269 R CB 0.834 31.125 30.300 -0.015 0.000 1.133 269 R HN 0.446 nan 8.270 nan 0.000 0.484 270 P HA -0.214 nan 4.420 nan 0.000 0.217 270 P C 0.305 177.599 177.300 -0.010 0.000 1.151 270 P CA 1.343 64.438 63.100 -0.009 0.000 0.849 270 P CB 0.136 31.831 31.700 -0.008 0.000 0.787 271 D N -2.041 118.351 120.400 -0.013 0.000 2.336 271 D HA 0.068 4.707 4.640 -0.000 0.000 0.229 271 D C 1.411 177.700 176.300 -0.018 0.000 1.061 271 D CA 0.698 54.689 54.000 -0.015 0.000 0.875 271 D CB -0.769 40.022 40.800 -0.015 0.000 0.904 271 D HN 0.287 nan 8.370 nan 0.000 0.525 272 G N -0.022 108.767 108.800 -0.018 0.000 2.234 272 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 272 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 272 G C 0.487 175.369 174.900 -0.029 0.000 0.997 272 G CA 0.375 45.462 45.100 -0.022 0.000 0.623 272 G HN 0.843 nan 8.290 nan 0.000 0.514 273 S N 0.065 115.747 115.700 -0.030 0.000 2.624 273 S HA 0.784 5.253 4.470 -0.000 0.000 0.263 273 S C 0.239 174.820 174.600 -0.032 0.000 1.287 273 S CA 0.894 59.072 58.200 -0.037 0.000 0.990 273 S CB 1.828 65.007 63.200 -0.035 0.000 0.950 273 S HN 2.029 nan 8.310 nan 0.000 0.561 274 S N -0.422 115.255 115.700 -0.038 0.000 2.570 274 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 274 S C -0.623 173.956 174.600 -0.035 0.000 1.149 274 S CA -0.657 57.524 58.200 -0.032 0.000 0.837 274 S CB 1.044 64.226 63.200 -0.030 0.000 1.124 274 S HN 1.247 nan 8.310 nan 0.000 0.465 275 T N -0.208 114.331 114.554 -0.025 0.000 2.925 275 T HA 0.853 5.202 4.350 -0.000 0.000 0.285 275 T C -0.506 174.183 174.700 -0.019 0.000 1.021 275 T CA -0.691 61.398 62.100 -0.018 0.000 1.042 275 T CB 0.708 69.568 68.868 -0.013 0.000 1.037 275 T HN 1.587 nan 8.240 nan 0.000 0.481 276 L N -1.543 119.676 121.223 -0.008 0.000 2.838 276 L HA 0.789 5.128 4.340 -0.000 0.000 0.266 276 L C -1.834 175.079 176.870 0.071 0.000 1.040 276 L CA -1.006 53.831 54.840 -0.005 0.000 0.906 276 L CB 1.284 43.275 42.059 -0.113 0.000 1.501 276 L HN 0.468 nan 8.230 nan 0.000 0.407 277 D N 0.787 121.247 120.400 0.101 0.000 2.192 277 D HA 0.812 5.452 4.640 -0.000 0.000 0.246 277 D C -0.808 175.638 176.300 0.244 0.000 1.042 277 D CA 0.058 54.166 54.000 0.180 0.000 0.847 277 D CB 2.229 43.105 40.800 0.126 0.000 1.186 277 D HN 1.011 nan 8.370 nan 0.000 0.461 278 A N 2.053 125.088 122.820 0.358 0.000 2.572 278 A HA 0.597 4.917 4.320 -0.000 0.000 0.295 278 A C -1.418 176.388 177.584 0.369 0.000 1.072 278 A CA -0.646 51.615 52.037 0.374 0.000 0.691 278 A CB 1.217 20.312 19.000 0.157 0.000 1.291 278 A HN 0.505 nan 8.150 nan 0.000 0.404 279 L N 2.400 123.814 121.223 0.319 0.000 2.262 279 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 279 L C -0.698 176.275 176.870 0.172 0.000 1.035 279 L CA -0.207 54.767 54.840 0.224 0.000 0.820 279 L CB 0.793 42.948 42.059 0.160 0.000 1.204 279 L HN 0.636 nan 8.230 nan 0.000 0.424 280 L N 4.921 126.227 121.223 0.139 0.000 2.365 280 L HA 0.608 4.948 4.340 -0.000 0.000 0.267 280 L C -2.153 174.725 176.870 0.013 0.000 1.033 280 L CA -2.116 52.742 54.840 0.031 0.000 0.802 280 L CB 1.367 43.470 42.059 0.074 0.000 1.267 280 L HN 0.365 nan 8.230 nan 0.000 0.457 281 P HA 0.203 nan 4.420 nan 0.000 0.281 281 P C 0.572 177.871 177.300 -0.002 0.000 1.252 281 P CA 0.229 63.312 63.100 -0.029 0.000 0.778 281 P CB 1.149 32.812 31.700 -0.061 0.000 0.895 282 G N 2.008 110.812 108.800 0.006 0.000 2.267 282 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 282 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 282 G C 0.182 175.098 174.900 0.026 0.000 0.998 282 G CA 0.220 45.328 45.100 0.013 0.000 0.620 282 G HN 0.545 nan 8.290 nan 0.000 0.529 283 D N -0.568 119.857 120.400 0.041 0.000 2.388 283 D HA 0.756 5.396 4.640 -0.000 0.000 0.254 283 D C 1.346 177.681 176.300 0.060 0.000 1.111 283 D CA 0.272 54.308 54.000 0.060 0.000 0.993 283 D CB 1.350 42.211 40.800 0.102 0.000 1.118 283 D HN 0.021 nan 8.370 nan 0.000 0.502 284 S N -1.091 114.645 115.700 0.061 0.000 2.356 284 S HA 0.221 4.691 4.470 -0.000 0.000 0.179 284 S C 0.330 174.979 174.600 0.082 0.000 0.940 284 S CA 0.405 58.639 58.200 0.057 0.000 0.955 284 S CB 0.154 63.377 63.200 0.039 0.000 0.861 284 S HN 0.684 nan 8.310 nan 0.000 0.527 285 T N -0.430 114.175 114.554 0.085 0.000 3.105 285 T HA 0.749 5.099 4.350 -0.000 0.000 0.321 285 T C -1.174 173.586 174.700 0.100 0.000 1.135 285 T CA -0.485 61.691 62.100 0.128 0.000 1.053 285 T CB 1.582 70.519 68.868 0.115 0.000 1.133 285 T HN 0.421 nan 8.240 nan 0.000 0.463 286 A N 2.464 125.377 122.820 0.155 0.000 2.387 286 A HA 1.019 5.339 4.320 -0.000 0.000 0.303 286 A C 0.106 177.604 177.584 -0.143 0.000 1.145 286 A CA -0.695 51.301 52.037 -0.067 0.000 0.801 286 A CB 1.321 20.167 19.000 -0.256 0.000 1.342 286 A HN 1.697 nan 8.150 nan 0.000 0.440 287 A N 0.075 122.690 122.820 -0.342 0.000 2.309 287 A HA 0.755 5.075 4.320 -0.000 0.000 0.298 287 A C -1.081 176.168 177.584 -0.559 0.000 1.165 287 A CA -0.125 51.756 52.037 -0.260 0.000 0.821 287 A CB -0.128 18.776 19.000 -0.160 0.000 1.102 287 A HN 0.667 nan 8.150 nan 0.000 0.500 288 F N 0.805 120.721 119.950 -0.057 0.000 2.565 288 F HA 0.498 5.025 4.527 -0.000 0.000 0.313 288 F C -0.246 175.499 175.800 -0.091 0.000 1.091 288 F CA -0.682 57.273 58.000 -0.075 0.000 0.915 288 F CB 2.137 41.072 39.000 -0.109 0.000 1.208 288 F HN 0.499 nan 8.300 nan 0.000 0.453 289 L N 3.931 125.207 121.223 0.089 0.000 2.292 289 L HA 0.550 4.889 4.340 -0.000 0.000 0.284 289 L C -0.258 176.620 176.870 0.014 0.000 1.065 289 L CA -0.171 54.685 54.840 0.027 0.000 0.806 289 L CB 0.792 42.851 42.059 -0.000 0.000 1.175 289 L HN 0.691 nan 8.230 nan 0.000 0.431 290 R N 4.717 125.191 120.500 -0.043 0.000 2.460 290 R HA 0.774 5.114 4.340 -0.000 0.000 0.303 290 R C -1.477 174.769 176.300 -0.089 0.000 0.968 290 R CA -0.665 55.378 56.100 -0.095 0.000 0.889 290 R CB 1.534 31.745 30.300 -0.147 0.000 1.123 290 R HN 0.620 nan 8.270 nan 0.000 0.455 291 V N -0.264 119.581 119.914 -0.114 0.000 2.914 291 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 291 V C -0.925 175.082 176.094 -0.145 0.000 1.084 291 V CA -0.858 61.378 62.300 -0.106 0.000 0.963 291 V CB 1.862 33.632 31.823 -0.088 0.000 1.025 291 V HN 0.929 nan 8.190 nan 0.000 0.432 292 E N 0.940 121.070 120.200 -0.116 0.000 2.266 292 E HA 0.718 5.068 4.350 -0.000 0.000 0.268 292 E C -1.147 175.399 176.600 -0.090 0.000 0.879 292 E CA -0.382 55.944 56.400 -0.124 0.000 0.762 292 E CB 2.573 32.217 29.700 -0.093 0.000 1.199 292 E HN 1.067 nan 8.360 nan 0.000 0.422 296 P HA 0.254 nan 4.420 nan 0.000 0.266 296 P C 0.802 178.080 177.300 -0.036 0.000 1.195 296 P CA 1.652 64.750 63.100 -0.003 0.000 0.768 296 P CB 0.951 32.657 31.700 0.009 0.000 0.838 297 S N -0.339 115.331 115.700 -0.051 0.000 3.261 297 S HA -0.173 4.296 4.470 -0.000 0.000 0.287 297 S C 0.266 174.773 174.600 -0.156 0.000 1.281 297 S CA 1.428 59.581 58.200 -0.078 0.000 1.053 297 S CB -2.791 60.373 63.200 -0.060 0.000 1.251 297 S HN 0.917 nan 8.310 nan 0.000 0.659 298 T N -1.586 112.847 114.554 -0.201 0.000 2.831 298 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 298 T C -0.005 174.562 174.700 -0.222 0.000 1.070 298 T CA -0.499 61.369 62.100 -0.387 0.000 1.010 298 T CB 1.183 69.527 68.868 -0.873 0.000 1.264 298 T HN 0.056 nan 8.240 nan 0.000 0.532 299 N N -0.046 118.517 118.700 -0.228 0.000 2.279 299 N HA 0.161 4.900 4.740 -0.000 0.000 0.226 299 N C -1.017 174.639 175.510 0.243 0.000 1.126 299 N CA -0.157 52.909 53.050 0.027 0.000 0.846 299 N CB 0.105 38.641 38.487 0.083 0.000 1.050 299 N HN 0.537 nan 8.380 nan 0.000 0.502 300 W N 0.868 122.194 121.300 0.042 0.000 2.448 300 W HA 0.459 5.119 4.660 -0.000 0.000 0.339 300 W C 0.578 177.099 176.519 0.004 0.000 1.124 300 W CA -0.825 56.536 57.345 0.026 0.000 1.262 300 W CB 0.349 29.821 29.460 0.021 0.000 1.251 300 W HN -0.257 nan 8.180 nan 0.000 0.597 301 R N 1.607 122.240 120.500 0.221 0.000 2.393 301 R HA 0.525 4.864 4.340 -0.000 0.000 0.310 301 R C -0.925 175.376 176.300 0.001 0.000 0.968 301 R CA -0.888 55.258 56.100 0.077 0.000 0.867 301 R CB 1.052 31.367 30.300 0.024 0.000 1.124 301 R HN 0.509 nan 8.270 nan 0.000 0.450 302 L N 2.083 123.274 121.223 -0.054 0.000 2.289 302 L HA 0.464 4.804 4.340 -0.000 0.000 0.285 302 L C -0.638 176.039 176.870 -0.322 0.000 1.049 302 L CA -0.128 54.595 54.840 -0.195 0.000 0.804 302 L CB 1.016 42.967 42.059 -0.180 0.000 1.195 302 L HN 0.612 nan 8.230 nan 0.000 0.428 303 E N 4.069 123.925 120.200 -0.572 0.000 2.222 303 E HA 0.369 4.719 4.350 -0.000 0.000 0.267 303 E C -1.515 174.703 176.600 -0.637 0.000 0.884 303 E CA -0.624 55.393 56.400 -0.638 0.000 0.764 303 E CB 2.232 31.425 29.700 -0.844 0.000 1.169 303 E HN 0.497 nan 8.360 nan 0.000 0.413 304 Q N 3.496 123.063 119.800 -0.389 0.000 2.356 304 Q HA 0.438 4.778 4.340 -0.000 0.000 0.270 304 Q C -1.509 174.395 176.000 -0.161 0.000 1.058 304 Q CA -0.723 54.918 55.803 -0.271 0.000 0.802 304 Q CB 1.304 29.891 28.738 -0.252 0.000 1.303 304 Q HN 0.523 nan 8.270 nan 0.000 0.444 305 L N 2.124 123.297 121.223 -0.082 0.000 2.295 305 L HA 0.503 4.843 4.340 -0.000 0.000 0.285 305 L C -0.467 176.488 176.870 0.142 0.000 1.035 305 L CA -0.616 54.219 54.840 -0.008 0.000 0.806 305 L CB 1.896 43.842 42.059 -0.189 0.000 1.214 305 L HN 0.557 nan 8.230 nan 0.000 0.426 306 S N 3.481 119.303 115.700 0.203 0.000 2.456 306 S HA 0.412 4.882 4.470 -0.000 0.000 0.316 306 S C -2.456 172.252 174.600 0.180 0.000 1.089 306 S CA -1.304 56.996 58.200 0.167 0.000 1.101 306 S CB 1.550 64.783 63.200 0.054 0.000 0.995 306 S HN 0.344 nan 8.310 nan 0.000 0.468 307 P HA 0.073 nan 4.420 nan 0.000 0.263 307 P C -0.114 177.066 177.300 -0.200 0.000 1.195 307 P CA -0.456 62.489 63.100 -0.259 0.000 0.762 307 P CB 0.287 31.899 31.700 -0.147 0.000 0.799 308 L N 0.000 121.056 121.223 -0.279 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 308 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502