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 3iec_1_B DATA FIRST_RESID 49 DATA SEQUENCE HIGNYRLLKT IGKGXXAKVK LARHILTGKE VAVKIIDKTQ LNSSSLQKLF DATA SEQUENCE REVRIMKVLN HPNIVKLFEV IETEKTLYLV MEYASGGEVF DYLVAHGWMK DATA SEQUENCE EKEARAKFRQ IVSAVQYCHQ KFIVHRDLKA ENLLLDADMN IKIADFGFSN DATA SEQUENCE EFTFGNKLDT FCGSPPYAAP ELFQGKKYDG PEVDVWSLGV ILYTLVSGSL DATA SEQUENCE PFDGQNLKEL RERVLRGKYR IPFYMSTDCE NLLKKFLILN PSKRGTLEQI DATA SEQUENCE MKDRWMNVGH EDDELKPYVE PLPDYKDPRR TELMVSMGYT REEIQDSLVG DATA SEQUENCE QRYNEVMATY LLLGY 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 49 H HA 0.000 nan 4.556 nan 0.000 0.296 49 H C 0.000 175.308 175.328 -0.034 0.000 0.993 49 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 49 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 50 I N 4.635 125.116 120.570 -0.149 0.000 2.680 50 I HA 0.477 4.648 4.170 0.002 0.000 0.291 50 I C 0.920 176.935 176.117 -0.169 0.000 1.244 50 I CA 0.945 62.028 61.300 -0.361 0.000 1.042 50 I CB 1.135 38.832 38.000 -0.505 0.000 1.277 50 I HN 0.943 nan 8.210 nan 0.000 0.423 51 G N 7.857 116.521 108.800 -0.226 0.000 2.698 51 G HA2 -0.380 3.581 3.960 0.002 0.000 0.337 51 G HA3 -0.380 3.581 3.960 0.002 0.000 0.337 51 G C 0.506 175.404 174.900 -0.003 0.000 1.286 51 G CA 0.875 45.945 45.100 -0.050 0.000 1.000 51 G HN 0.699 nan 8.290 nan 0.000 0.547 52 N N 0.983 119.632 118.700 -0.084 0.000 2.322 52 N HA 0.262 5.003 4.740 0.002 0.000 0.216 52 N C -0.722 174.407 175.510 -0.635 0.000 1.144 52 N CA 0.378 53.197 53.050 -0.383 0.000 0.830 52 N CB 0.043 38.207 38.487 -0.538 0.000 1.034 52 N HN 0.457 nan 8.380 nan 0.000 0.484 53 Y N -0.080 120.226 120.300 0.010 0.000 2.376 53 Y HA 0.380 4.931 4.550 0.002 0.000 0.340 53 Y C 0.566 176.510 175.900 0.074 0.000 0.965 53 Y CA -1.026 57.087 58.100 0.022 0.000 1.078 53 Y CB 1.574 40.048 38.460 0.024 0.000 1.193 53 Y HN -0.267 nan 8.280 nan 0.000 0.452 54 R N 3.878 124.467 120.500 0.148 0.000 2.196 54 R HA 0.434 4.776 4.340 0.002 0.000 0.340 54 R C -1.131 175.231 176.300 0.105 0.000 1.043 54 R CA -0.325 55.831 56.100 0.094 0.000 0.883 54 R CB 0.255 30.561 30.300 0.009 0.000 1.078 54 R HN 0.743 nan 8.270 nan 0.000 0.462 55 L N 6.237 127.521 121.223 0.103 0.000 2.380 55 L HA 0.242 4.583 4.340 0.002 0.000 0.273 55 L C 0.208 177.104 176.870 0.043 0.000 1.138 55 L CA -0.051 54.832 54.840 0.072 0.000 0.832 55 L CB 0.688 42.791 42.059 0.073 0.000 1.124 55 L HN 0.590 nan 8.230 nan 0.000 0.454 56 L N 2.020 123.257 121.223 0.024 0.000 2.778 56 L HA 0.449 4.791 4.340 0.002 0.000 0.246 56 L C -0.135 176.736 176.870 0.002 0.000 1.820 56 L CA -1.122 53.723 54.840 0.009 0.000 1.986 56 L CB 0.510 42.566 42.059 -0.004 0.000 2.298 56 L HN 0.479 nan 8.230 nan 0.000 0.580 57 K N -0.002 120.394 120.400 -0.007 0.000 2.414 57 K HA 0.206 4.527 4.320 0.002 0.000 0.272 57 K C -0.690 175.907 176.600 -0.006 0.000 0.993 57 K CA -0.316 55.969 56.287 -0.002 0.000 0.964 57 K CB 0.067 32.567 32.500 0.001 0.000 0.925 57 K HN 0.290 nan 8.250 nan 0.000 0.487 58 T N 2.606 117.163 114.554 0.005 0.000 2.901 58 T HA 0.152 4.504 4.350 0.002 0.000 0.301 58 T C 0.963 175.670 174.700 0.012 0.000 1.012 58 T CA -0.381 61.724 62.100 0.008 0.000 1.135 58 T CB 0.085 68.959 68.868 0.011 0.000 0.936 58 T HN 0.771 nan 8.240 nan 0.000 0.539 59 I N -0.853 119.726 120.570 0.016 0.000 4.310 59 I HA 0.595 4.767 4.170 0.002 0.000 0.328 59 I C 0.451 176.596 176.117 0.045 0.000 1.406 59 I CA -0.506 60.817 61.300 0.039 0.000 1.174 59 I CB 0.396 38.430 38.000 0.056 0.000 1.279 59 I HN 0.702 nan 8.210 nan 0.000 0.471 60 G N 0.951 109.767 108.800 0.026 0.000 2.506 60 G HA2 0.448 4.409 3.960 0.002 0.000 0.292 60 G HA3 0.448 4.409 3.960 0.002 0.000 0.292 60 G C -1.990 172.911 174.900 0.002 0.000 1.425 60 G CA -0.578 44.533 45.100 0.018 0.000 0.788 60 G HN 0.003 nan 8.290 nan 0.000 0.490 61 K N -1.200 119.194 120.400 -0.009 0.000 2.399 61 K HA 0.866 5.187 4.320 0.002 0.000 0.260 61 K C -0.334 176.246 176.600 -0.034 0.000 1.049 61 K CA -0.242 56.033 56.287 -0.020 0.000 0.890 61 K CB 2.523 35.011 32.500 -0.019 0.000 1.430 61 K HN 1.400 nan 8.250 nan 0.000 0.459 66 K N 1.030 121.404 120.400 -0.042 0.000 2.295 66 K HA 0.510 4.831 4.320 0.002 0.000 0.270 66 K C -0.251 176.339 176.600 -0.016 0.000 1.011 66 K CA -0.388 55.886 56.287 -0.023 0.000 0.953 66 K CB 1.435 33.927 32.500 -0.012 0.000 0.956 66 K HN 0.313 nan 8.250 nan 0.000 0.477 67 V N 2.997 122.909 119.914 -0.003 0.000 2.448 67 V HA 0.267 4.388 4.120 0.002 0.000 0.295 67 V C -0.248 175.850 176.094 0.007 0.000 1.025 67 V CA -0.864 61.440 62.300 0.006 0.000 0.859 67 V CB 1.218 33.051 31.823 0.017 0.000 0.988 67 V HN 0.655 nan 8.190 nan 0.000 0.431 68 K N 3.576 123.980 120.400 0.006 0.000 2.270 68 K HA 0.586 4.908 4.320 0.002 0.000 0.255 68 K C -0.894 175.680 176.600 -0.043 0.000 0.936 68 K CA -0.968 55.316 56.287 -0.006 0.000 0.809 68 K CB 2.608 35.119 32.500 0.018 0.000 1.131 68 K HN 0.483 nan 8.250 nan 0.000 0.427 69 L N 2.388 123.557 121.223 -0.089 0.000 2.456 69 L HA 0.322 4.663 4.340 0.002 0.000 0.272 69 L C -0.592 176.232 176.870 -0.076 0.000 1.189 69 L CA 0.756 55.490 54.840 -0.176 0.000 0.846 69 L CB 0.738 42.635 42.059 -0.270 0.000 1.111 69 L HN 0.846 nan 8.230 nan 0.000 0.475 70 A N 4.500 127.291 122.820 -0.048 0.000 2.569 70 A HA 0.868 5.190 4.320 0.002 0.000 0.290 70 A C -1.199 176.443 177.584 0.096 0.000 1.136 70 A CA -0.825 51.241 52.037 0.048 0.000 0.710 70 A CB 1.424 20.480 19.000 0.093 0.000 1.303 70 A HN 0.583 nan 8.150 nan 0.000 0.413 71 R N 0.520 121.103 120.500 0.138 0.000 2.480 71 R HA 0.361 4.703 4.340 0.002 0.000 0.306 71 R C -0.745 175.651 176.300 0.159 0.000 0.958 71 R CA -0.432 55.746 56.100 0.129 0.000 0.861 71 R CB 0.754 31.090 30.300 0.059 0.000 1.171 71 R HN 0.862 nan 8.270 nan 0.000 0.445 72 H N 5.601 124.708 119.070 0.062 0.000 2.955 72 H HA 0.065 4.622 4.556 0.002 0.000 0.290 72 H C 0.927 176.178 175.328 -0.129 0.000 1.047 72 H CA 0.520 56.493 56.048 -0.125 0.000 1.484 72 H CB 0.807 30.496 29.762 -0.122 0.000 1.501 72 H HN 0.676 nan 8.280 nan 0.000 0.521 73 I N 4.758 124.993 120.570 -0.557 0.000 2.361 73 I HA -0.305 3.866 4.170 0.002 0.000 0.251 73 I C 2.087 178.041 176.117 -0.271 0.000 1.133 73 I CA 0.936 62.033 61.300 -0.338 0.000 1.413 73 I CB 0.081 37.898 38.000 -0.306 0.000 1.073 73 I HN 0.610 nan 8.210 nan 0.000 0.424 74 L N -0.276 120.714 121.223 -0.389 0.000 2.307 74 L HA -0.043 4.299 4.340 0.002 0.000 0.211 74 L C 2.316 179.227 176.870 0.067 0.000 1.099 74 L CA 1.335 56.119 54.840 -0.093 0.000 0.816 74 L CB -0.360 41.704 42.059 0.008 0.000 0.952 74 L HN 0.368 nan 8.230 nan 0.000 0.455 75 T N -5.470 109.212 114.554 0.214 0.000 2.985 75 T HA 0.252 4.604 4.350 0.002 0.000 0.254 75 T C 1.493 176.252 174.700 0.099 0.000 1.021 75 T CA 0.471 62.669 62.100 0.165 0.000 0.957 75 T CB 0.873 69.828 68.868 0.145 0.000 1.047 75 T HN 0.310 nan 8.240 nan 0.000 0.511 76 G N 2.100 110.953 108.800 0.087 0.000 2.189 76 G HA2 -0.255 3.706 3.960 0.002 0.000 0.267 76 G HA3 -0.255 3.706 3.960 0.002 0.000 0.267 76 G C 0.054 175.007 174.900 0.088 0.000 0.975 76 G CA 0.173 45.310 45.100 0.062 0.000 0.644 76 G HN 0.577 nan 8.290 nan 0.000 0.537 77 K N 1.366 121.834 120.400 0.113 0.000 2.298 77 K HA 0.326 4.647 4.320 0.002 0.000 0.280 77 K C 0.667 177.348 176.600 0.135 0.000 1.032 77 K CA -0.217 56.138 56.287 0.114 0.000 0.958 77 K CB 0.818 33.349 32.500 0.051 0.000 0.978 77 K HN 0.526 nan 8.250 nan 0.000 0.472 78 E N 1.631 121.927 120.200 0.159 0.000 2.338 78 E HA 0.202 4.553 4.350 0.002 0.000 0.272 78 E C 0.029 176.728 176.600 0.164 0.000 1.029 78 E CA -0.396 56.093 56.400 0.148 0.000 0.872 78 E CB 1.073 30.883 29.700 0.183 0.000 1.015 78 E HN 0.378 nan 8.360 nan 0.000 0.417 79 V N -1.486 118.493 119.914 0.108 0.000 3.181 79 V HA 0.853 4.974 4.120 0.002 0.000 0.308 79 V C -1.024 175.085 176.094 0.026 0.000 1.214 79 V CA -1.162 61.214 62.300 0.126 0.000 1.053 79 V CB 1.821 33.719 31.823 0.125 0.000 1.069 79 V HN 0.638 nan 8.190 nan 0.000 0.441 80 A N 1.301 124.167 122.820 0.077 0.000 2.287 80 A HA 0.816 5.137 4.320 0.002 0.000 0.317 80 A C -0.622 176.970 177.584 0.012 0.000 1.220 80 A CA -0.620 51.432 52.037 0.025 0.000 0.835 80 A CB 1.131 20.211 19.000 0.134 0.000 1.180 80 A HN 1.359 nan 8.150 nan 0.000 0.500 81 V N 3.434 123.335 119.914 -0.020 0.000 2.350 81 V HA 0.264 4.386 4.120 0.002 0.000 0.276 81 V C 0.423 176.527 176.094 0.016 0.000 1.028 81 V CA -0.561 61.726 62.300 -0.022 0.000 0.860 81 V CB 1.136 32.937 31.823 -0.037 0.000 0.990 81 V HN 0.890 nan 8.190 nan 0.000 0.453 82 K N 5.653 126.059 120.400 0.009 0.000 2.312 82 K HA 0.500 4.821 4.320 0.002 0.000 0.287 82 K C -0.798 175.780 176.600 -0.037 0.000 1.062 82 K CA -0.340 55.939 56.287 -0.013 0.000 0.934 82 K CB 0.503 32.987 32.500 -0.027 0.000 1.027 82 K HN 0.640 nan 8.250 nan 0.000 0.478 83 I N 6.904 127.434 120.570 -0.066 0.000 2.330 83 I HA 0.309 4.481 4.170 0.002 0.000 0.289 83 I C -0.350 175.643 176.117 -0.206 0.000 1.001 83 I CA -0.648 60.543 61.300 -0.180 0.000 1.193 83 I CB 1.089 39.039 38.000 -0.085 0.000 1.345 83 I HN 0.453 nan 8.210 nan 0.000 0.461 84 I N 4.873 125.268 120.570 -0.293 0.000 2.447 84 I HA 0.224 4.395 4.170 0.002 0.000 0.287 84 I C -0.728 175.254 176.117 -0.225 0.000 1.023 84 I CA -0.647 60.524 61.300 -0.215 0.000 1.083 84 I CB 2.010 39.894 38.000 -0.193 0.000 1.245 84 I HN 0.487 nan 8.210 nan 0.000 0.434 85 D N 6.081 126.385 120.400 -0.161 0.000 2.325 85 D HA 0.151 4.793 4.640 0.002 0.000 0.251 85 D C 0.730 176.960 176.300 -0.117 0.000 1.196 85 D CA 0.039 53.959 54.000 -0.133 0.000 0.866 85 D CB 1.179 41.923 40.800 -0.092 0.000 1.101 85 D HN 0.400 nan 8.370 nan 0.000 0.476 86 K N 1.554 121.884 120.400 -0.117 0.000 2.243 86 K HA -0.061 4.260 4.320 0.002 0.000 0.201 86 K C 1.955 178.516 176.600 -0.065 0.000 1.051 86 K CA 1.041 57.267 56.287 -0.102 0.000 0.970 86 K CB 0.032 32.468 32.500 -0.107 0.000 0.755 86 K HN 0.617 nan 8.250 nan 0.000 0.465 87 T N -0.696 113.826 114.554 -0.054 0.000 2.803 87 T HA -0.227 4.124 4.350 0.002 0.000 0.269 87 T C 1.963 176.646 174.700 -0.030 0.000 1.052 87 T CA 1.265 63.345 62.100 -0.034 0.000 1.136 87 T CB -0.065 68.786 68.868 -0.028 0.000 0.864 87 T HN 0.047 nan 8.240 nan 0.000 0.467 88 Q N -0.470 119.307 119.800 -0.037 0.000 2.425 88 Q HA 0.326 4.667 4.340 0.002 0.000 0.204 88 Q C -0.195 175.787 176.000 -0.030 0.000 0.933 88 Q CA -0.022 55.763 55.803 -0.031 0.000 0.939 88 Q CB -0.142 28.576 28.738 -0.034 0.000 1.044 88 Q HN 0.391 nan 8.270 nan 0.000 0.513 89 L N 1.433 122.634 121.223 -0.037 0.000 2.395 89 L HA 0.221 4.563 4.340 0.002 0.000 0.269 89 L C 0.408 177.267 176.870 -0.019 0.000 1.133 89 L CA 0.082 54.901 54.840 -0.034 0.000 0.812 89 L CB 0.840 42.866 42.059 -0.054 0.000 1.125 89 L HN 0.347 nan 8.230 nan 0.000 0.452 90 N N -0.438 118.255 118.700 -0.011 0.000 2.447 90 N HA 0.225 4.966 4.740 0.002 0.000 0.271 90 N C 0.429 175.943 175.510 0.006 0.000 1.226 90 N CA -0.374 52.675 53.050 -0.001 0.000 0.980 90 N CB 0.849 39.336 38.487 0.001 0.000 1.206 90 N HN 0.466 nan 8.380 nan 0.000 0.558 91 S N 0.129 115.837 115.700 0.014 0.000 2.383 91 S HA -0.216 4.255 4.470 0.002 0.000 0.227 91 S C 1.946 176.565 174.600 0.032 0.000 1.026 91 S CA 1.088 59.304 58.200 0.027 0.000 0.981 91 S CB -0.561 62.654 63.200 0.024 0.000 0.818 91 S HN 0.718 nan 8.310 nan 0.000 0.472 92 S N 1.876 117.588 115.700 0.020 0.000 2.359 92 S HA -0.137 4.335 4.470 0.002 0.000 0.224 92 S C 2.010 176.623 174.600 0.022 0.000 1.035 92 S CA 1.762 59.974 58.200 0.020 0.000 1.018 92 S CB -0.580 62.627 63.200 0.011 0.000 0.876 92 S HN 0.479 nan 8.310 nan 0.000 0.448 93 S N 1.090 116.797 115.700 0.011 0.000 2.402 93 S HA 0.061 4.533 4.470 0.002 0.000 0.229 93 S C 1.694 176.283 174.600 -0.017 0.000 1.021 93 S CA 0.933 59.132 58.200 -0.001 0.000 0.974 93 S CB -0.471 62.721 63.200 -0.013 0.000 0.800 93 S HN 0.379 nan 8.310 nan 0.000 0.484 94 L N 1.704 122.923 121.223 -0.007 0.000 1.989 94 L HA -0.157 4.184 4.340 0.002 0.000 0.211 94 L C 2.635 179.547 176.870 0.070 0.000 1.071 94 L CA 1.757 56.587 54.840 -0.017 0.000 0.749 94 L CB -0.561 41.530 42.059 0.052 0.000 0.890 94 L HN 0.290 nan 8.230 nan 0.000 0.431 95 Q N -0.698 119.185 119.800 0.137 0.000 2.061 95 Q HA -0.290 4.051 4.340 0.002 0.000 0.204 95 Q C 2.167 178.245 176.000 0.130 0.000 0.984 95 Q CA 2.032 57.942 55.803 0.179 0.000 0.846 95 Q CB 0.020 28.815 28.738 0.096 0.000 0.902 95 Q HN 0.379 nan 8.270 nan 0.000 0.421 96 K N -0.142 120.297 120.400 0.065 0.000 2.147 96 K HA -0.162 4.159 4.320 0.002 0.000 0.205 96 K C 1.891 178.506 176.600 0.024 0.000 1.049 96 K CA 0.988 57.304 56.287 0.049 0.000 0.936 96 K CB -0.143 32.385 32.500 0.046 0.000 0.722 96 K HN 0.152 nan 8.250 nan 0.000 0.446 97 L N -0.005 121.198 121.223 -0.033 0.000 2.109 97 L HA -0.021 4.320 4.340 0.002 0.000 0.207 97 L C 1.663 178.464 176.870 -0.116 0.000 1.086 97 L CA 1.546 56.314 54.840 -0.120 0.000 0.760 97 L CB -0.314 41.605 42.059 -0.234 0.000 0.910 97 L HN 0.085 nan 8.230 nan 0.000 0.437 98 F N -0.205 119.731 119.950 -0.024 0.000 2.186 98 F HA -0.179 4.350 4.527 0.002 0.000 0.299 98 F C 2.759 178.540 175.800 -0.032 0.000 1.090 98 F CA 1.501 59.484 58.000 -0.028 0.000 1.307 98 F CB -0.241 38.745 39.000 -0.023 0.000 1.019 98 F HN 0.079 nan 8.300 nan 0.000 0.489 99 R N 0.883 121.478 120.500 0.158 0.000 2.073 99 R HA -0.206 4.136 4.340 0.002 0.000 0.234 99 R C 2.150 178.476 176.300 0.043 0.000 1.134 99 R CA 1.895 58.044 56.100 0.082 0.000 0.952 99 R CB -0.472 29.869 30.300 0.068 0.000 0.850 99 R HN 0.340 nan 8.270 nan 0.000 0.433 100 E N -0.109 120.109 120.200 0.031 0.000 2.058 100 E HA -0.190 4.162 4.350 0.002 0.000 0.194 100 E C 1.841 178.418 176.600 -0.038 0.000 0.997 100 E CA 1.891 58.297 56.400 0.009 0.000 0.801 100 E CB 0.036 29.735 29.700 -0.002 0.000 0.746 100 E HN 0.267 nan 8.360 nan 0.000 0.450 101 V N 1.109 120.996 119.914 -0.045 0.000 2.343 101 V HA -0.268 3.854 4.120 0.002 0.000 0.247 101 V C 2.609 178.638 176.094 -0.109 0.000 1.051 101 V CA 2.185 64.431 62.300 -0.089 0.000 1.036 101 V CB -0.683 31.106 31.823 -0.057 0.000 0.654 101 V HN 0.312 nan 8.190 nan 0.000 0.451 102 R N -0.021 120.455 120.500 -0.040 0.000 2.091 102 R HA -0.171 4.170 4.340 0.002 0.000 0.238 102 R C 2.236 178.489 176.300 -0.078 0.000 1.136 102 R CA 1.988 58.062 56.100 -0.043 0.000 0.959 102 R CB -0.324 29.977 30.300 0.003 0.000 0.856 102 R HN 0.480 nan 8.270 nan 0.000 0.437 103 I N 0.301 120.823 120.570 -0.079 0.000 2.202 103 I HA -0.286 3.885 4.170 0.002 0.000 0.242 103 I C 2.411 178.386 176.117 -0.236 0.000 1.091 103 I CA 1.324 62.555 61.300 -0.114 0.000 1.368 103 I CB -0.144 37.824 38.000 -0.052 0.000 1.058 103 I HN 0.270 nan 8.210 nan 0.000 0.410 104 M N 0.233 119.662 119.600 -0.285 0.000 2.149 104 M HA -0.228 4.253 4.480 0.002 0.000 0.261 104 M C 2.139 178.259 176.300 -0.300 0.000 1.064 104 M CA 1.792 56.872 55.300 -0.367 0.000 1.102 104 M CB -0.425 31.991 32.600 -0.307 0.000 1.369 104 M HN 0.084 nan 8.290 nan 0.000 0.408 105 K N -0.267 119.941 120.400 -0.320 0.000 2.209 105 K HA -0.085 4.237 4.320 0.002 0.000 0.204 105 K C 1.836 178.423 176.600 -0.021 0.000 1.048 105 K CA 0.950 57.041 56.287 -0.326 0.000 0.940 105 K CB -0.164 32.115 32.500 -0.369 0.000 0.729 105 K HN 0.177 nan 8.250 nan 0.000 0.451 106 V N 1.540 121.426 119.914 -0.046 0.000 2.719 106 V HA -0.067 4.054 4.120 0.002 0.000 0.252 106 V C 0.926 177.061 176.094 0.069 0.000 1.065 106 V CA 0.860 63.174 62.300 0.022 0.000 1.086 106 V CB -0.157 31.657 31.823 -0.014 0.000 0.700 106 V HN 0.184 nan 8.190 nan 0.000 0.467 107 L N 1.494 122.729 121.223 0.021 0.000 2.276 107 L HA 0.402 4.743 4.340 0.002 0.000 0.286 107 L C -0.068 176.921 176.870 0.197 0.000 1.061 107 L CA -0.023 54.908 54.840 0.153 0.000 0.807 107 L CB 0.610 42.655 42.059 -0.023 0.000 1.177 107 L HN 0.125 nan 8.230 nan 0.000 0.429 108 N N 2.775 121.666 118.700 0.317 0.000 2.716 108 N HA 0.231 4.972 4.740 0.002 0.000 0.253 108 N C -1.395 174.080 175.510 -0.058 0.000 1.170 108 N CA -0.341 52.791 53.050 0.138 0.000 0.807 108 N CB 0.451 39.039 38.487 0.168 0.000 1.183 108 N HN 0.529 nan 8.380 nan 0.000 0.524 109 H N 3.066 121.989 119.070 -0.245 0.000 2.865 109 H HA 0.401 4.958 4.556 0.002 0.000 0.362 109 H C -2.353 172.772 175.328 -0.338 0.000 1.114 109 H CA -1.576 54.122 56.048 -0.584 0.000 1.208 109 H CB 2.785 32.151 29.762 -0.659 0.000 1.727 109 H HN 0.261 nan 8.280 nan 0.000 0.534 110 P HA 0.007 nan 4.420 nan 0.000 0.234 110 P C -0.261 177.061 177.300 0.036 0.000 1.167 110 P CA 0.719 63.728 63.100 -0.152 0.000 0.763 110 P CB 0.310 31.882 31.700 -0.213 0.000 0.835 111 N N -0.510 118.351 118.700 0.268 0.000 2.338 111 N HA 0.265 5.006 4.740 0.002 0.000 0.251 111 N C -0.232 175.314 175.510 0.060 0.000 1.199 111 N CA -0.130 52.994 53.050 0.123 0.000 0.879 111 N CB 0.391 38.921 38.487 0.072 0.000 1.159 111 N HN 0.113 nan 8.380 nan 0.000 0.514 112 I N 0.714 121.343 120.570 0.098 0.000 2.466 112 I HA 0.259 4.431 4.170 0.002 0.000 0.289 112 I C -0.119 176.041 176.117 0.072 0.000 1.026 112 I CA -1.214 60.150 61.300 0.106 0.000 1.078 112 I CB 2.259 40.335 38.000 0.127 0.000 1.249 112 I HN -0.217 nan 8.210 nan 0.000 0.429 113 V N 7.113 127.079 119.914 0.088 0.000 2.539 113 V HA -0.060 4.062 4.120 0.002 0.000 0.300 113 V C 0.688 176.743 176.094 -0.065 0.000 1.019 113 V CA 0.232 62.550 62.300 0.031 0.000 1.160 113 V CB -0.407 31.456 31.823 0.067 0.000 0.901 113 V HN 0.601 nan 8.190 nan 0.000 0.481 114 K N 4.433 124.726 120.400 -0.178 0.000 2.218 114 K HA 0.366 4.688 4.320 0.002 0.000 0.276 114 K C -0.393 175.917 176.600 -0.483 0.000 1.022 114 K CA -0.795 55.290 56.287 -0.336 0.000 0.946 114 K CB 1.533 33.730 32.500 -0.504 0.000 1.000 114 K HN 0.423 nan 8.250 nan 0.000 0.468 115 L N 2.644 123.664 121.223 -0.339 0.000 2.305 115 L HA 0.200 4.541 4.340 0.002 0.000 0.281 115 L C -0.042 176.727 176.870 -0.170 0.000 1.085 115 L CA 0.377 55.068 54.840 -0.249 0.000 0.813 115 L CB 0.332 42.258 42.059 -0.223 0.000 1.157 115 L HN 0.553 nan 8.230 nan 0.000 0.436 116 F N 1.806 121.831 119.950 0.125 0.000 2.559 116 F HA 0.377 4.906 4.527 0.002 0.000 0.286 116 F C 0.725 176.667 175.800 0.236 0.000 1.108 116 F CA -0.057 58.026 58.000 0.139 0.000 1.436 116 F CB 0.280 39.293 39.000 0.022 0.000 1.130 116 F HN 0.559 nan 8.300 nan 0.000 0.584 117 E N -0.314 120.118 120.200 0.387 0.000 2.378 117 E HA 0.456 4.808 4.350 0.002 0.000 0.283 117 E C -1.923 174.795 176.600 0.196 0.000 0.979 117 E CA -0.406 56.185 56.400 0.319 0.000 0.795 117 E CB 2.310 32.196 29.700 0.310 0.000 1.221 117 E HN -0.254 nan 8.360 nan 0.000 0.428 118 V N 4.985 125.014 119.914 0.192 0.000 2.409 118 V HA 0.499 4.620 4.120 0.002 0.000 0.291 118 V C -0.224 175.958 176.094 0.147 0.000 1.020 118 V CA -0.515 61.859 62.300 0.123 0.000 0.848 118 V CB 1.268 33.141 31.823 0.083 0.000 0.990 118 V HN 0.531 nan 8.190 nan 0.000 0.430 119 I N 4.320 124.986 120.570 0.160 0.000 2.406 119 I HA 0.514 4.685 4.170 0.002 0.000 0.290 119 I C -0.137 176.114 176.117 0.223 0.000 0.999 119 I CA -0.409 61.000 61.300 0.180 0.000 1.124 119 I CB 1.826 39.906 38.000 0.132 0.000 1.289 119 I HN 0.579 nan 8.210 nan 0.000 0.441 120 E N 4.841 125.140 120.200 0.164 0.000 2.199 120 E HA 0.477 4.828 4.350 0.002 0.000 0.265 120 E C -0.762 175.914 176.600 0.127 0.000 0.882 120 E CA -0.640 55.839 56.400 0.131 0.000 0.759 120 E CB 2.451 32.212 29.700 0.101 0.000 1.148 120 E HN 0.676 nan 8.360 nan 0.000 0.412 121 T N -1.418 113.208 114.554 0.120 0.000 2.927 121 T HA 0.210 4.561 4.350 0.002 0.000 0.286 121 T C 1.113 175.842 174.700 0.049 0.000 1.040 121 T CA -0.825 61.330 62.100 0.091 0.000 1.010 121 T CB 1.790 70.731 68.868 0.122 0.000 1.177 121 T HN 0.574 nan 8.240 nan 0.000 0.546 122 E N 0.831 121.055 120.200 0.040 0.000 2.048 122 E HA -0.258 4.093 4.350 0.002 0.000 0.202 122 E C 1.604 178.207 176.600 0.005 0.000 1.021 122 E CA 1.619 58.034 56.400 0.025 0.000 0.825 122 E CB -0.124 29.590 29.700 0.023 0.000 0.756 122 E HN 0.663 nan 8.360 nan 0.000 0.454 123 K N -0.681 119.718 120.400 -0.002 0.000 2.361 123 K HA 0.090 4.412 4.320 0.002 0.000 0.196 123 K C -0.142 176.414 176.600 -0.074 0.000 1.039 123 K CA 0.696 56.965 56.287 -0.029 0.000 1.001 123 K CB 0.758 33.246 32.500 -0.019 0.000 0.795 123 K HN 0.056 nan 8.250 nan 0.000 0.495 124 T N 0.743 115.244 114.554 -0.088 0.000 2.912 124 T HA 0.381 4.732 4.350 0.002 0.000 0.299 124 T C -1.601 172.952 174.700 -0.246 0.000 1.052 124 T CA -0.811 61.149 62.100 -0.234 0.000 0.996 124 T CB 2.111 70.748 68.868 -0.385 0.000 1.070 124 T HN -0.124 nan 8.240 nan 0.000 0.465 125 L N 3.039 124.062 121.223 -0.333 0.000 2.313 125 L HA 0.650 4.991 4.340 0.002 0.000 0.283 125 L C -1.805 174.848 176.870 -0.362 0.000 1.013 125 L CA -0.663 54.036 54.840 -0.234 0.000 0.816 125 L CB 0.492 42.430 42.059 -0.202 0.000 1.236 125 L HN 0.638 nan 8.230 nan 0.000 0.419 126 Y N 5.478 125.748 120.300 -0.051 0.000 2.335 126 Y HA 0.607 5.158 4.550 0.002 0.000 0.338 126 Y C -0.524 175.337 175.900 -0.065 0.000 0.977 126 Y CA -0.688 57.376 58.100 -0.060 0.000 1.114 126 Y CB 1.514 39.938 38.460 -0.059 0.000 1.182 126 Y HN 0.380 nan 8.280 nan 0.000 0.463 127 L N 4.702 125.957 121.223 0.055 0.000 2.319 127 L HA 0.546 4.887 4.340 0.002 0.000 0.281 127 L C -0.929 175.937 176.870 -0.005 0.000 1.005 127 L CA -0.991 53.854 54.840 0.008 0.000 0.828 127 L CB 1.321 43.359 42.059 -0.034 0.000 1.227 127 L HN 0.352 nan 8.230 nan 0.000 0.415 128 V N 5.245 125.151 119.914 -0.013 0.000 2.383 128 V HA 0.478 4.599 4.120 0.002 0.000 0.275 128 V C 0.400 176.541 176.094 0.078 0.000 1.036 128 V CA -0.280 61.995 62.300 -0.043 0.000 0.889 128 V CB 1.191 32.910 31.823 -0.174 0.000 0.985 128 V HN 0.765 nan 8.190 nan 0.000 0.459 129 M N 1.958 121.612 119.600 0.090 0.000 2.667 129 M HA 0.669 5.150 4.480 0.002 0.000 0.286 129 M C -0.380 176.016 176.300 0.161 0.000 1.270 129 M CA -0.878 54.451 55.300 0.048 0.000 0.826 129 M CB 2.016 34.598 32.600 -0.030 0.000 1.743 129 M HN 0.503 nan 8.290 nan 0.000 0.460 130 E N 1.277 121.472 120.200 -0.008 0.000 2.465 130 E HA -0.023 4.329 4.350 0.002 0.000 0.260 130 E C -1.841 174.903 176.600 0.239 0.000 0.980 130 E CA 0.036 56.516 56.400 0.134 0.000 0.927 130 E CB 0.536 30.216 29.700 -0.034 0.000 0.934 130 E HN 0.513 nan 8.360 nan 0.000 0.459 131 Y N 3.434 123.834 120.300 0.167 0.000 2.320 131 Y HA 0.454 5.005 4.550 0.002 0.000 0.334 131 Y C -0.784 175.205 175.900 0.149 0.000 1.055 131 Y CA -1.279 56.906 58.100 0.141 0.000 1.143 131 Y CB 1.260 39.808 38.460 0.147 0.000 1.193 131 Y HN 0.467 nan 8.280 nan 0.000 0.477 132 A N 4.423 127.078 122.820 -0.276 0.000 2.511 132 A HA 0.403 4.725 4.320 0.002 0.000 0.340 132 A C 0.635 177.905 177.584 -0.524 0.000 1.396 132 A CA 0.012 51.872 52.037 -0.294 0.000 0.887 132 A CB -0.338 18.614 19.000 -0.080 0.000 1.145 132 A HN 0.917 nan 8.150 nan 0.000 0.497 133 S N 1.465 116.751 115.700 -0.690 0.000 2.561 133 S HA 0.016 4.487 4.470 0.002 0.000 0.225 133 S C 1.503 176.004 174.600 -0.165 0.000 0.977 133 S CA 0.977 58.825 58.200 -0.587 0.000 0.926 133 S CB -0.055 62.901 63.200 -0.406 0.000 0.769 133 S HN 0.916 nan 8.310 nan 0.000 0.533 134 G N 0.801 109.535 108.800 -0.111 0.000 2.744 134 G HA2 0.439 4.400 3.960 0.002 0.000 0.211 134 G HA3 0.439 4.400 3.960 0.002 0.000 0.211 134 G C 0.971 175.893 174.900 0.038 0.000 1.143 134 G CA 0.115 45.210 45.100 -0.007 0.000 0.788 134 G HN 1.172 nan 8.290 nan 0.000 0.534 135 G N -0.127 108.680 108.800 0.012 0.000 2.642 135 G HA2 -0.215 3.746 3.960 0.002 0.000 0.231 135 G HA3 -0.215 3.746 3.960 0.002 0.000 0.231 135 G C -0.327 174.616 174.900 0.071 0.000 1.338 135 G CA -0.247 44.889 45.100 0.059 0.000 0.883 135 G HN 0.479 nan 8.290 nan 0.000 0.570 136 E N -0.760 119.505 120.200 0.108 0.000 2.343 136 E HA 0.395 4.747 4.350 0.002 0.000 0.269 136 E C 1.476 178.180 176.600 0.173 0.000 1.047 136 E CA -0.264 56.211 56.400 0.125 0.000 0.874 136 E CB 1.792 31.584 29.700 0.154 0.000 1.033 136 E HN 0.373 nan 8.360 nan 0.000 0.409 137 V N 3.229 123.225 119.914 0.137 0.000 2.490 137 V HA -0.265 3.857 4.120 0.002 0.000 0.250 137 V C 1.700 177.936 176.094 0.237 0.000 1.061 137 V CA 1.641 64.029 62.300 0.146 0.000 1.064 137 V CB -0.565 31.302 31.823 0.073 0.000 0.670 137 V HN 0.725 nan 8.190 nan 0.000 0.461 138 F N 1.566 121.584 119.950 0.113 0.000 2.043 138 F HA -0.285 4.244 4.527 0.002 0.000 0.297 138 F C 2.356 178.233 175.800 0.128 0.000 1.121 138 F CA 2.385 60.457 58.000 0.119 0.000 1.199 138 F CB -0.270 38.783 39.000 0.088 0.000 0.968 138 F HN 0.239 nan 8.300 nan 0.000 0.478 139 D N -1.202 119.453 120.400 0.425 0.000 2.219 139 D HA -0.214 4.428 4.640 0.002 0.000 0.205 139 D C 1.902 178.297 176.300 0.159 0.000 0.970 139 D CA 1.233 55.400 54.000 0.277 0.000 0.851 139 D CB -0.620 40.322 40.800 0.237 0.000 0.943 139 D HN 0.444 nan 8.370 nan 0.000 0.488 140 Y N 1.621 121.973 120.300 0.087 0.000 2.200 140 Y HA -0.127 4.424 4.550 0.002 0.000 0.290 140 Y C 2.267 178.219 175.900 0.086 0.000 1.137 140 Y CA 1.145 59.316 58.100 0.117 0.000 1.163 140 Y CB -0.284 38.258 38.460 0.137 0.000 0.988 140 Y HN -0.134 nan 8.280 nan 0.000 0.518 141 L N -1.280 120.077 121.223 0.222 0.000 2.083 141 L HA -0.226 4.115 4.340 0.002 0.000 0.209 141 L C 2.307 179.127 176.870 -0.084 0.000 1.083 141 L CA 1.022 55.904 54.840 0.070 0.000 0.752 141 L CB -0.747 41.325 42.059 0.022 0.000 0.899 141 L HN 0.115 nan 8.230 nan 0.000 0.433 142 V N 0.024 119.846 119.914 -0.153 0.000 2.358 142 V HA -0.260 3.861 4.120 0.002 0.000 0.246 142 V C 2.733 178.723 176.094 -0.174 0.000 1.047 142 V CA 1.778 63.987 62.300 -0.151 0.000 1.035 142 V CB -0.734 31.027 31.823 -0.103 0.000 0.658 142 V HN 0.475 nan 8.190 nan 0.000 0.452 143 A N -1.245 121.422 122.820 -0.255 0.000 1.933 143 A HA -0.201 4.121 4.320 0.002 0.000 0.218 143 A C 1.946 179.146 177.584 -0.640 0.000 1.175 143 A CA 1.663 53.422 52.037 -0.464 0.000 0.628 143 A CB -0.469 18.156 19.000 -0.625 0.000 0.814 143 A HN 0.700 nan 8.150 nan 0.000 0.444 144 H N -2.405 116.448 119.070 -0.363 0.000 2.755 144 H HA 0.281 4.839 4.556 0.002 0.000 0.273 144 H C 1.765 176.808 175.328 -0.475 0.000 1.055 144 H CA 0.647 56.427 56.048 -0.447 0.000 1.191 144 H CB 0.561 29.954 29.762 -0.615 0.000 1.536 144 H HN 0.582 nan 8.280 nan 0.000 0.529 145 G N 1.411 110.076 108.800 -0.225 0.000 4.039 145 G HA2 -0.288 3.673 3.960 0.002 0.000 0.220 145 G HA3 -0.288 3.673 3.960 0.002 0.000 0.220 145 G C 0.062 175.066 174.900 0.173 0.000 1.391 145 G CA 0.755 45.781 45.100 -0.123 0.000 0.920 145 G HN 0.520 nan 8.290 nan 0.000 0.599 146 W N -1.928 119.370 121.300 -0.005 0.000 2.881 146 W HA 0.785 5.446 4.660 0.002 0.000 0.380 146 W C -0.756 175.789 176.519 0.042 0.000 1.170 146 W CA -1.356 55.993 57.345 0.006 0.000 1.171 146 W CB 0.355 29.783 29.460 -0.053 0.000 1.464 146 W HN 0.305 nan 8.180 nan 0.000 0.574 147 M N 2.508 122.320 119.600 0.354 0.000 2.364 147 M HA 0.387 4.869 4.480 0.002 0.000 0.334 147 M C 0.057 176.562 176.300 0.341 0.000 1.107 147 M CA -0.917 54.529 55.300 0.242 0.000 0.988 147 M CB 1.799 34.524 32.600 0.209 0.000 1.673 147 M HN 0.357 nan 8.290 nan 0.000 0.441 148 K N 1.424 121.968 120.400 0.240 0.000 2.336 148 K HA 0.020 4.341 4.320 0.002 0.000 0.262 148 K C 0.657 177.373 176.600 0.195 0.000 0.992 148 K CA -0.010 56.408 56.287 0.218 0.000 0.927 148 K CB 0.721 33.300 32.500 0.132 0.000 0.956 148 K HN 0.685 nan 8.250 nan 0.000 0.495 149 E N 1.650 121.970 120.200 0.200 0.000 2.118 149 E HA -0.220 4.132 4.350 0.002 0.000 0.195 149 E C 1.517 178.195 176.600 0.131 0.000 0.992 149 E CA 1.479 58.045 56.400 0.278 0.000 0.804 149 E CB 0.089 30.000 29.700 0.352 0.000 0.741 149 E HN 0.384 nan 8.360 nan 0.000 0.458 150 K N 0.691 121.115 120.400 0.041 0.000 2.057 150 K HA -0.196 4.125 4.320 0.002 0.000 0.207 150 K C 2.226 178.834 176.600 0.013 0.000 1.049 150 K CA 1.232 57.503 56.287 -0.027 0.000 0.931 150 K CB -0.068 32.417 32.500 -0.025 0.000 0.714 150 K HN 0.134 nan 8.250 nan 0.000 0.440 151 E N 0.678 120.912 120.200 0.057 0.000 2.072 151 E HA -0.151 4.200 4.350 0.002 0.000 0.190 151 E C 1.987 178.650 176.600 0.103 0.000 0.982 151 E CA 0.848 57.285 56.400 0.062 0.000 0.803 151 E CB -0.022 29.714 29.700 0.060 0.000 0.755 151 E HN 0.279 nan 8.360 nan 0.000 0.453 152 A N 1.901 124.824 122.820 0.171 0.000 1.948 152 A HA -0.245 4.076 4.320 0.002 0.000 0.220 152 A C 2.225 180.016 177.584 0.345 0.000 1.177 152 A CA 1.797 53.985 52.037 0.252 0.000 0.636 152 A CB -0.663 18.523 19.000 0.310 0.000 0.815 152 A HN 0.277 nan 8.150 nan 0.000 0.449 153 R N -0.443 120.194 120.500 0.227 0.000 2.075 153 R HA -0.042 4.299 4.340 0.002 0.000 0.232 153 R C 2.280 178.647 176.300 0.110 0.000 1.126 153 R CA 1.405 57.532 56.100 0.045 0.000 0.963 153 R CB -0.444 29.558 30.300 -0.496 0.000 0.858 153 R HN 0.408 nan 8.270 nan 0.000 0.435 154 A N 1.203 124.071 122.820 0.080 0.000 1.908 154 A HA -0.181 4.140 4.320 0.002 0.000 0.218 154 A C 2.003 179.633 177.584 0.075 0.000 1.181 154 A CA 1.737 53.816 52.037 0.071 0.000 0.627 154 A CB -0.310 18.719 19.000 0.049 0.000 0.818 154 A HN 0.246 nan 8.150 nan 0.000 0.445 155 K N -1.358 119.103 120.400 0.102 0.000 2.057 155 K HA 0.018 4.339 4.320 0.002 0.000 0.206 155 K C 1.550 178.251 176.600 0.168 0.000 1.050 155 K CA 1.252 57.597 56.287 0.097 0.000 0.935 155 K CB -0.466 32.083 32.500 0.081 0.000 0.715 155 K HN 0.467 nan 8.250 nan 0.000 0.439 156 F N 1.250 121.255 119.950 0.093 0.000 2.293 156 F HA 0.006 4.535 4.527 0.002 0.000 0.297 156 F C 1.797 177.660 175.800 0.105 0.000 1.089 156 F CA 0.952 59.025 58.000 0.121 0.000 1.377 156 F CB 0.065 39.219 39.000 0.257 0.000 1.051 156 F HN -0.123 nan 8.300 nan 0.000 0.511 157 R N -0.025 120.547 120.500 0.120 0.000 2.103 157 R HA -0.229 4.112 4.340 0.002 0.000 0.242 157 R C 2.188 178.449 176.300 -0.065 0.000 1.142 157 R CA 2.145 58.232 56.100 -0.021 0.000 0.960 157 R CB -0.548 29.712 30.300 -0.068 0.000 0.858 157 R HN 0.432 nan 8.270 nan 0.000 0.439 158 Q N 0.166 119.945 119.800 -0.036 0.000 2.046 158 Q HA -0.124 4.217 4.340 0.002 0.000 0.200 158 Q C 2.228 178.168 176.000 -0.100 0.000 0.975 158 Q CA 1.323 57.107 55.803 -0.032 0.000 0.836 158 Q CB -0.125 28.607 28.738 -0.009 0.000 0.896 158 Q HN 0.375 nan 8.270 nan 0.000 0.428 159 I N 0.002 120.485 120.570 -0.144 0.000 2.163 159 I HA -0.272 3.899 4.170 0.002 0.000 0.243 159 I C 2.243 178.173 176.117 -0.310 0.000 1.085 159 I CA 0.943 62.112 61.300 -0.219 0.000 1.347 159 I CB -0.275 37.605 38.000 -0.200 0.000 1.044 159 I HN 0.031 nan 8.210 nan 0.000 0.408 160 V N -0.267 119.399 119.914 -0.414 0.000 2.427 160 V HA -0.274 3.848 4.120 0.002 0.000 0.248 160 V C 2.606 178.601 176.094 -0.164 0.000 1.051 160 V CA 2.094 64.187 62.300 -0.345 0.000 1.048 160 V CB -0.324 31.268 31.823 -0.385 0.000 0.666 160 V HN 0.469 nan 8.190 nan 0.000 0.456 161 S N -0.126 115.511 115.700 -0.104 0.000 2.370 161 S HA -0.222 4.249 4.470 0.002 0.000 0.226 161 S C 2.143 176.664 174.600 -0.133 0.000 1.033 161 S CA 1.820 60.027 58.200 0.012 0.000 1.011 161 S CB -0.311 62.968 63.200 0.132 0.000 0.852 161 S HN 0.624 nan 8.310 nan 0.000 0.457 162 A N 0.623 123.190 122.820 -0.422 0.000 1.877 162 A HA -0.002 4.319 4.320 0.002 0.000 0.216 162 A C 2.362 179.766 177.584 -0.300 0.000 1.186 162 A CA 1.864 53.444 52.037 -0.762 0.000 0.620 162 A CB -1.023 17.648 19.000 -0.549 0.000 0.822 162 A HN 0.463 nan 8.150 nan 0.000 0.443 163 V N -0.016 119.748 119.914 -0.249 0.000 2.379 163 V HA -0.218 3.903 4.120 0.002 0.000 0.245 163 V C 2.728 178.593 176.094 -0.382 0.000 1.044 163 V CA 1.947 64.078 62.300 -0.283 0.000 1.036 163 V CB -0.710 30.941 31.823 -0.288 0.000 0.664 163 V HN 0.648 nan 8.190 nan 0.000 0.453 164 Q N -0.465 119.217 119.800 -0.197 0.000 2.135 164 Q HA -0.260 4.082 4.340 0.002 0.000 0.204 164 Q C 2.183 178.212 176.000 0.049 0.000 0.981 164 Q CA 2.142 57.913 55.803 -0.053 0.000 0.856 164 Q CB -0.346 28.428 28.738 0.060 0.000 0.902 164 Q HN 0.780 nan 8.270 nan 0.000 0.425 165 Y N 0.227 120.510 120.300 -0.028 0.000 2.181 165 Y HA -0.234 4.318 4.550 0.002 0.000 0.288 165 Y C 2.455 178.377 175.900 0.036 0.000 1.146 165 Y CA 1.649 59.789 58.100 0.067 0.000 1.164 165 Y CB -0.675 37.890 38.460 0.174 0.000 0.982 165 Y HN 0.192 nan 8.280 nan 0.000 0.515 166 C N 0.411 119.625 119.300 -0.142 0.000 2.413 166 C HA -0.232 4.229 4.460 0.002 0.000 0.276 166 C C 2.531 177.514 174.990 -0.012 0.000 1.248 166 C CA 1.803 60.747 59.018 -0.123 0.000 1.742 166 C CB -1.676 26.116 27.740 0.087 0.000 2.017 166 C HN 0.681 nan 8.230 nan 0.000 0.481 167 H N -0.373 118.704 119.070 0.011 0.000 2.389 167 H HA -0.154 4.403 4.556 0.002 0.000 0.299 167 H C 2.441 177.630 175.328 -0.231 0.000 1.081 167 H CA 1.052 57.146 56.048 0.076 0.000 1.345 167 H CB -0.124 29.742 29.762 0.174 0.000 1.393 167 H HN 0.600 nan 8.280 nan 0.000 0.520 168 Q N 0.996 120.716 119.800 -0.134 0.000 2.112 168 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 168 Q C 1.374 177.029 176.000 -0.575 0.000 0.987 168 Q CA 1.201 56.823 55.803 -0.301 0.000 0.858 168 Q CB 0.076 28.752 28.738 -0.103 0.000 0.905 168 Q HN 0.345 nan 8.270 nan 0.000 0.420 169 K N -0.241 119.878 120.400 -0.469 0.000 2.551 169 K HA 0.025 4.346 4.320 0.002 0.000 0.204 169 K C -0.803 175.675 176.600 -0.204 0.000 1.033 169 K CA -0.180 55.913 56.287 -0.323 0.000 1.187 169 K CB 0.202 32.479 32.500 -0.371 0.000 0.900 169 K HN 0.118 nan 8.250 nan 0.000 0.499 170 F N -0.255 119.521 119.950 -0.291 0.000 3.091 170 F HA -0.254 4.275 4.527 0.002 0.000 0.288 170 F C -0.059 175.451 175.800 -0.483 0.000 0.907 170 F CA 0.456 57.984 58.000 -0.787 0.000 1.028 170 F CB -1.971 36.535 39.000 -0.823 0.000 1.022 170 F HN 0.074 nan 8.300 nan 0.000 0.665 171 I N 0.256 120.920 120.570 0.157 0.000 2.509 171 I HA 0.561 4.732 4.170 0.002 0.000 0.293 171 I C -0.174 176.298 176.117 0.592 0.000 1.020 171 I CA -1.383 60.119 61.300 0.337 0.000 1.088 171 I CB 1.913 40.021 38.000 0.180 0.000 1.267 171 I HN -0.095 nan 8.210 nan 0.000 0.430 172 V N 2.698 122.914 119.914 0.503 0.000 2.483 172 V HA 0.376 4.498 4.120 0.002 0.000 0.295 172 V C 0.697 176.984 176.094 0.323 0.000 1.035 172 V CA -0.410 62.120 62.300 0.383 0.000 0.896 172 V CB 1.517 33.438 31.823 0.163 0.000 0.986 172 V HN 0.802 nan 8.190 nan 0.000 0.447 173 H N 4.105 123.293 119.070 0.196 0.000 2.329 173 H HA 0.109 4.667 4.556 0.002 0.000 0.306 173 H C 1.540 176.895 175.328 0.046 0.000 1.062 173 H CA 1.922 57.998 56.048 0.047 0.000 1.364 173 H CB 0.341 30.034 29.762 -0.115 0.000 1.409 173 H HN 0.855 nan 8.280 nan 0.000 0.519 174 R N -0.503 120.182 120.500 0.308 0.000 3.977 174 R HA -0.179 4.162 4.340 0.002 0.000 0.428 174 R C -0.499 175.989 176.300 0.313 0.000 1.079 174 R CA 1.190 57.431 56.100 0.236 0.000 1.269 174 R CB -1.410 28.989 30.300 0.165 0.000 1.856 174 R HN 0.323 nan 8.270 nan 0.000 0.551 175 D N -0.154 120.514 120.400 0.445 0.000 2.837 175 D HA 0.164 4.805 4.640 0.002 0.000 0.340 175 D C -0.929 175.391 176.300 0.033 0.000 1.451 175 D CA -0.338 53.807 54.000 0.241 0.000 0.798 175 D CB 0.370 41.221 40.800 0.085 0.000 1.169 175 D HN -0.094 nan 8.370 nan 0.000 0.449 176 L N 2.132 123.264 121.223 -0.152 0.000 2.477 176 L HA 0.257 4.599 4.340 0.002 0.000 0.272 176 L C 0.688 177.284 176.870 -0.457 0.000 1.157 176 L CA 0.740 55.334 54.840 -0.410 0.000 0.889 176 L CB -0.232 41.636 42.059 -0.318 0.000 1.158 176 L HN 0.248 nan 8.230 nan 0.000 0.473 177 K N 1.835 121.912 120.400 -0.539 0.000 2.658 177 K HA 0.615 4.937 4.320 0.002 0.000 0.293 177 K C 0.169 176.567 176.600 -0.336 0.000 1.026 177 K CA -0.305 55.410 56.287 -0.952 0.000 0.871 177 K CB 0.577 32.398 32.500 -1.131 0.000 1.524 177 K HN 0.134 nan 8.250 nan 0.000 0.400 178 A N 0.869 123.648 122.820 -0.068 0.000 1.940 178 A HA -0.178 4.143 4.320 0.002 0.000 0.219 178 A C 1.607 179.273 177.584 0.135 0.000 1.176 178 A CA 2.091 54.219 52.037 0.151 0.000 0.631 178 A CB -0.835 18.370 19.000 0.342 0.000 0.814 178 A HN 0.812 nan 8.150 nan 0.000 0.446 179 E N 0.095 120.350 120.200 0.093 0.000 2.204 179 E HA -0.109 4.242 4.350 0.002 0.000 0.194 179 E C 1.221 177.805 176.600 -0.026 0.000 0.989 179 E CA 1.270 57.684 56.400 0.023 0.000 0.824 179 E CB -0.295 29.342 29.700 -0.105 0.000 0.756 179 E HN 0.800 nan 8.360 nan 0.000 0.477 180 N N -0.185 118.470 118.700 -0.076 0.000 2.270 180 N HA 0.130 4.871 4.740 0.002 0.000 0.198 180 N C -0.707 174.753 175.510 -0.083 0.000 1.117 180 N CA -0.155 52.843 53.050 -0.087 0.000 0.845 180 N CB 0.419 38.832 38.487 -0.124 0.000 0.980 180 N HN 0.020 nan 8.380 nan 0.000 0.486 181 L N 2.080 123.272 121.223 -0.052 0.000 2.276 181 L HA 0.445 4.786 4.340 0.002 0.000 0.286 181 L C -0.409 176.459 176.870 -0.004 0.000 1.024 181 L CA -0.456 54.361 54.840 -0.038 0.000 0.826 181 L CB 1.095 43.137 42.059 -0.029 0.000 1.211 181 L HN -0.079 nan 8.230 nan 0.000 0.422 182 L N 3.987 125.207 121.223 -0.005 0.000 2.358 182 L HA 0.620 4.961 4.340 0.002 0.000 0.268 182 L C -0.395 176.464 176.870 -0.020 0.000 1.032 182 L CA -0.814 54.027 54.840 0.002 0.000 0.805 182 L CB 1.669 43.733 42.059 0.009 0.000 1.253 182 L HN 0.452 nan 8.230 nan 0.000 0.452 183 L N 0.963 122.169 121.223 -0.029 0.000 2.362 183 L HA 0.361 4.702 4.340 0.002 0.000 0.275 183 L C -0.657 176.178 176.870 -0.057 0.000 0.998 183 L CA -0.870 53.939 54.840 -0.052 0.000 0.820 183 L CB 1.941 43.956 42.059 -0.073 0.000 1.270 183 L HN 0.632 nan 8.230 nan 0.000 0.415 184 D N 2.176 122.546 120.400 -0.051 0.000 2.478 184 D HA 0.241 4.883 4.640 0.002 0.000 0.269 184 D C 1.049 177.315 176.300 -0.056 0.000 1.232 184 D CA -0.199 53.765 54.000 -0.060 0.000 1.059 184 D CB 1.043 41.833 40.800 -0.018 0.000 1.104 184 D HN 0.475 nan 8.370 nan 0.000 0.566 185 A N -0.292 122.495 122.820 -0.055 0.000 2.024 185 A HA -0.181 4.140 4.320 0.002 0.000 0.220 185 A C 1.390 178.963 177.584 -0.018 0.000 1.164 185 A CA 1.601 53.619 52.037 -0.031 0.000 0.643 185 A CB -0.565 18.425 19.000 -0.016 0.000 0.806 185 A HN 0.579 nan 8.150 nan 0.000 0.451 186 D N -1.159 119.227 120.400 -0.023 0.000 2.328 186 D HA 0.148 4.790 4.640 0.002 0.000 0.221 186 D C 0.275 176.560 176.300 -0.026 0.000 1.072 186 D CA 0.150 54.137 54.000 -0.021 0.000 0.850 186 D CB 0.355 41.140 40.800 -0.024 0.000 0.922 186 D HN 0.214 nan 8.370 nan 0.000 0.516 187 M N 0.163 119.742 119.600 -0.035 0.000 2.818 187 M HA -0.195 4.287 4.480 0.002 0.000 0.204 187 M C -0.683 175.576 176.300 -0.068 0.000 0.552 187 M CA 0.424 55.687 55.300 -0.062 0.000 0.687 187 M CB -2.308 30.254 32.600 -0.062 0.000 2.512 187 M HN 0.011 nan 8.290 nan 0.000 0.563 188 N N 0.680 119.353 118.700 -0.046 0.000 2.509 188 N HA 0.463 5.204 4.740 0.002 0.000 0.287 188 N C 0.315 175.803 175.510 -0.036 0.000 1.121 188 N CA -0.525 52.504 53.050 -0.034 0.000 0.977 188 N CB 1.239 39.715 38.487 -0.018 0.000 1.167 188 N HN 0.223 nan 8.380 nan 0.000 0.476 189 I N 1.697 122.249 120.570 -0.030 0.000 2.634 189 I HA 0.038 4.209 4.170 0.002 0.000 0.284 189 I C 0.478 176.589 176.117 -0.010 0.000 1.124 189 I CA 0.307 61.589 61.300 -0.030 0.000 1.417 189 I CB 0.194 38.175 38.000 -0.031 0.000 1.396 189 I HN 0.175 nan 8.210 nan 0.000 0.571 190 K N 7.619 128.015 120.400 -0.005 0.000 2.579 190 K HA 0.499 4.820 4.320 0.002 0.000 0.250 190 K C -0.602 176.010 176.600 0.020 0.000 0.952 190 K CA -0.589 55.709 56.287 0.020 0.000 0.857 190 K CB 2.194 34.715 32.500 0.034 0.000 1.123 190 K HN 0.440 nan 8.250 nan 0.000 0.433 191 I N 1.840 122.426 120.570 0.027 0.000 2.529 191 I HA 0.025 4.196 4.170 0.002 0.000 0.284 191 I C 1.196 177.397 176.117 0.140 0.000 1.082 191 I CA 0.107 61.419 61.300 0.019 0.000 1.406 191 I CB 1.340 39.325 38.000 -0.025 0.000 1.405 191 I HN 0.720 nan 8.210 nan 0.000 0.548 192 A N 4.297 127.168 122.820 0.085 0.000 1.993 192 A HA 0.068 4.389 4.320 0.002 0.000 0.202 192 A C 0.514 178.208 177.584 0.184 0.000 1.461 192 A CA 0.327 52.444 52.037 0.134 0.000 0.824 192 A CB 0.144 19.176 19.000 0.053 0.000 1.024 192 A HN 0.692 nan 8.150 nan 0.000 0.507 193 D N -0.610 119.794 120.400 0.007 0.000 2.460 193 D HA 0.446 5.087 4.640 0.002 0.000 0.232 193 D C -1.021 175.081 176.300 -0.331 0.000 1.079 193 D CA -0.600 53.360 54.000 -0.067 0.000 0.864 193 D CB 0.100 40.830 40.800 -0.116 0.000 1.048 193 D HN 0.113 nan 8.370 nan 0.000 0.523 194 F N 1.918 121.747 119.950 -0.201 0.000 2.713 194 F HA 0.320 4.849 4.527 0.002 0.000 0.294 194 F C 2.144 177.823 175.800 -0.201 0.000 1.152 194 F CA -0.411 57.416 58.000 -0.287 0.000 1.385 194 F CB 0.603 39.500 39.000 -0.173 0.000 0.981 194 F HN 0.547 nan 8.300 nan 0.000 0.514 195 G N -0.346 108.376 108.800 -0.129 0.000 2.432 195 G HA2 -0.235 3.726 3.960 0.002 0.000 0.219 195 G HA3 -0.235 3.726 3.960 0.002 0.000 0.219 195 G C 1.416 176.339 174.900 0.038 0.000 1.135 195 G CA 0.525 45.559 45.100 -0.111 0.000 0.767 195 G HN 0.467 nan 8.290 nan 0.000 0.550 196 F N 0.879 120.761 119.950 -0.114 0.000 2.695 196 F HA 0.244 4.772 4.527 0.002 0.000 0.303 196 F C 1.081 176.843 175.800 -0.063 0.000 1.091 196 F CA -0.893 57.060 58.000 -0.078 0.000 1.300 196 F CB 0.571 39.527 39.000 -0.073 0.000 1.071 196 F HN -0.052 nan 8.300 nan 0.000 0.578 197 S N 0.871 116.627 115.700 0.094 0.000 2.584 197 S HA 0.113 4.585 4.470 0.002 0.000 0.270 197 S C -0.227 174.452 174.600 0.132 0.000 1.346 197 S CA -0.103 58.163 58.200 0.110 0.000 1.018 197 S CB 0.895 64.209 63.200 0.190 0.000 0.899 197 S HN 0.262 nan 8.310 nan 0.000 0.542 198 N N 0.276 119.068 118.700 0.153 0.000 2.598 198 N HA 0.249 4.991 4.740 0.002 0.000 0.263 198 N C -1.745 173.869 175.510 0.174 0.000 1.254 198 N CA -0.592 52.534 53.050 0.126 0.000 0.863 198 N CB 1.320 39.858 38.487 0.085 0.000 1.586 198 N HN 0.512 nan 8.380 nan 0.000 0.491 199 E N 0.526 120.793 120.200 0.111 0.000 2.390 199 E HA 0.405 4.756 4.350 0.002 0.000 0.261 199 E C -0.628 176.055 176.600 0.139 0.000 1.076 199 E CA 0.027 56.477 56.400 0.083 0.000 0.905 199 E CB 0.578 30.271 29.700 -0.012 0.000 0.984 199 E HN 0.420 nan 8.360 nan 0.000 0.427 200 F N -1.666 118.265 119.950 -0.032 0.000 2.620 200 F HA 0.729 5.257 4.527 0.002 0.000 0.320 200 F C -0.594 175.103 175.800 -0.171 0.000 1.069 200 F CA -1.054 56.878 58.000 -0.113 0.000 0.953 200 F CB 1.612 40.517 39.000 -0.159 0.000 1.322 200 F HN 0.225 nan 8.300 nan 0.000 0.479 201 T N -1.059 113.454 114.554 -0.067 0.000 3.135 201 T HA 0.298 4.649 4.350 0.002 0.000 0.357 201 T C 0.255 174.976 174.700 0.035 0.000 1.112 201 T CA -0.458 61.523 62.100 -0.199 0.000 1.290 201 T CB -0.475 68.278 68.868 -0.191 0.000 1.018 201 T HN 0.682 nan 8.240 nan 0.000 0.527 202 F N 2.101 122.196 119.950 0.242 0.000 2.090 202 F HA -0.274 4.254 4.527 0.002 0.000 0.291 202 F C 2.579 178.437 175.800 0.096 0.000 1.046 202 F CA 1.877 60.010 58.000 0.221 0.000 1.290 202 F CB -0.536 38.594 39.000 0.216 0.000 1.021 202 F HN 0.707 nan 8.300 nan 0.000 0.493 203 G N -0.873 108.060 108.800 0.222 0.000 2.740 203 G HA2 -0.137 3.825 3.960 0.002 0.000 0.208 203 G HA3 -0.137 3.825 3.960 0.002 0.000 0.208 203 G C 0.105 175.044 174.900 0.066 0.000 1.148 203 G CA 0.398 45.566 45.100 0.113 0.000 0.795 203 G HN 0.276 nan 8.290 nan 0.000 0.526 204 N N 0.009 118.748 118.700 0.066 0.000 2.572 204 N HA 0.185 4.926 4.740 0.002 0.000 0.287 204 N C -0.837 174.663 175.510 -0.016 0.000 1.136 204 N CA -0.451 52.606 53.050 0.011 0.000 0.900 204 N CB 1.785 40.265 38.487 -0.012 0.000 1.484 204 N HN 0.091 nan 8.380 nan 0.000 0.526 205 K N 1.121 121.493 120.400 -0.048 0.000 2.258 205 K HA 0.332 4.653 4.320 0.002 0.000 0.264 205 K C 0.095 176.544 176.600 -0.252 0.000 1.007 205 K CA -0.458 55.749 56.287 -0.132 0.000 0.941 205 K CB 0.853 33.294 32.500 -0.098 0.000 0.966 205 K HN 0.201 nan 8.250 nan 0.000 0.480 206 L N 1.548 122.465 121.223 -0.510 0.000 2.439 206 L HA 0.130 4.472 4.340 0.002 0.000 0.259 206 L C 0.627 177.070 176.870 -0.710 0.000 1.129 206 L CA 0.639 55.095 54.840 -0.639 0.000 0.803 206 L CB 0.916 42.491 42.059 -0.807 0.000 1.161 206 L HN 0.653 nan 8.230 nan 0.000 0.462 207 D N -1.619 118.447 120.400 -0.557 0.000 2.510 207 D HA 0.097 4.738 4.640 0.002 0.000 0.234 207 D C -0.374 175.336 176.300 -0.983 0.000 1.178 207 D CA 0.292 53.962 54.000 -0.551 0.000 0.816 207 D CB 0.678 41.286 40.800 -0.319 0.000 1.143 207 D HN 0.456 nan 8.370 nan 0.000 0.526 208 T N 0.446 114.553 114.554 -0.744 0.000 2.795 208 T HA 0.368 4.719 4.350 0.002 0.000 0.282 208 T C 0.116 174.464 174.700 -0.586 0.000 0.980 208 T CA -0.405 61.289 62.100 -0.677 0.000 1.012 208 T CB 0.751 69.415 68.868 -0.341 0.000 0.936 208 T HN -0.114 nan 8.240 nan 0.000 0.457 209 F N 2.286 122.200 119.950 -0.060 0.000 2.753 209 F HA 0.284 4.813 4.527 0.002 0.000 0.314 209 F C 1.166 176.803 175.800 -0.272 0.000 1.215 209 F CA -1.221 56.700 58.000 -0.130 0.000 1.243 209 F CB -0.161 38.769 39.000 -0.117 0.000 1.400 209 F HN 0.559 nan 8.300 nan 0.000 0.548 210 C N -0.564 118.563 119.300 -0.289 0.000 2.401 210 C HA 1.002 5.463 4.460 0.002 0.000 0.365 210 C C 0.635 175.394 174.990 -0.386 0.000 1.250 210 C CA -0.358 58.313 59.018 -0.579 0.000 2.131 210 C CB 0.399 27.353 27.740 -1.311 0.000 2.445 210 C HN 0.819 nan 8.230 nan 0.000 0.550 211 G N 1.575 110.263 108.800 -0.188 0.000 2.341 211 G HA2 0.562 4.523 3.960 0.002 0.000 0.299 211 G HA3 0.562 4.523 3.960 0.002 0.000 0.299 211 G C -1.503 173.509 174.900 0.187 0.000 1.274 211 G CA -0.520 44.627 45.100 0.078 0.000 0.853 211 G HN 0.872 nan 8.290 nan 0.000 0.493 212 S N 1.325 117.132 115.700 0.178 0.000 2.498 212 S HA 0.519 4.991 4.470 0.002 0.000 0.317 212 S C -1.723 173.020 174.600 0.238 0.000 1.090 212 S CA -0.988 57.329 58.200 0.195 0.000 1.089 212 S CB 2.392 65.705 63.200 0.189 0.000 0.997 212 S HN 0.341 nan 8.310 nan 0.000 0.470 213 P HA -0.096 nan 4.420 nan 0.000 0.216 213 P C -1.554 175.984 177.300 0.397 0.000 1.150 213 P CA 1.160 64.439 63.100 0.298 0.000 0.843 213 P CB -0.791 31.098 31.700 0.315 0.000 0.787 214 P HA -0.100 nan 4.420 nan 0.000 0.226 214 P C 0.663 178.037 177.300 0.124 0.000 1.153 214 P CA 1.380 64.594 63.100 0.189 0.000 0.777 214 P CB -0.380 31.350 31.700 0.050 0.000 0.794 215 Y N -0.657 119.798 120.300 0.259 0.000 2.467 215 Y HA 0.443 4.994 4.550 0.002 0.000 0.250 215 Y C 1.395 177.505 175.900 0.350 0.000 1.155 215 Y CA -0.576 57.688 58.100 0.273 0.000 1.249 215 Y CB -0.395 38.167 38.460 0.171 0.000 1.146 215 Y HN -0.152 nan 8.280 nan 0.000 0.524 216 A N 1.217 124.273 122.820 0.394 0.000 2.401 216 A HA 0.654 4.975 4.320 0.002 0.000 0.259 216 A C 0.498 178.088 177.584 0.010 0.000 1.103 216 A CA -0.223 51.898 52.037 0.139 0.000 0.789 216 A CB -0.098 18.808 19.000 -0.157 0.000 1.035 216 A HN 0.304 nan 8.150 nan 0.000 0.491 217 A N 4.352 127.004 122.820 -0.280 0.000 2.445 217 A HA 0.518 4.840 4.320 0.002 0.000 0.242 217 A C -0.996 176.224 177.584 -0.607 0.000 1.075 217 A CA -1.008 50.510 52.037 -0.866 0.000 0.777 217 A CB -0.151 18.546 19.000 -0.506 0.000 1.013 217 A HN 0.650 nan 8.150 nan 0.000 0.493 218 P HA -0.236 nan 4.420 nan 0.000 0.216 218 P C 1.094 178.273 177.300 -0.201 0.000 1.150 218 P CA 1.700 64.559 63.100 -0.403 0.000 0.843 218 P CB -0.023 31.353 31.700 -0.539 0.000 0.787 219 E N 0.426 120.468 120.200 -0.264 0.000 2.333 219 E HA -0.136 4.215 4.350 0.002 0.000 0.198 219 E C 1.972 178.463 176.600 -0.182 0.000 1.007 219 E CA 0.890 57.187 56.400 -0.172 0.000 0.845 219 E CB -1.079 28.556 29.700 -0.107 0.000 0.766 219 E HN 0.317 nan 8.360 nan 0.000 0.507 220 L N -0.609 120.472 121.223 -0.236 0.000 2.127 220 L HA 0.008 4.349 4.340 0.002 0.000 0.203 220 L C 2.470 179.139 176.870 -0.334 0.000 1.080 220 L CA 0.762 55.453 54.840 -0.248 0.000 0.768 220 L CB -0.532 41.326 42.059 -0.335 0.000 0.924 220 L HN -0.050 nan 8.230 nan 0.000 0.444 221 F N 0.657 120.462 119.950 -0.241 0.000 2.202 221 F HA -0.244 4.284 4.527 0.002 0.000 0.301 221 F C 2.662 178.297 175.800 -0.275 0.000 1.082 221 F CA 1.382 59.251 58.000 -0.220 0.000 1.313 221 F CB -0.445 38.437 39.000 -0.197 0.000 1.024 221 F HN 0.133 nan 8.300 nan 0.000 0.495 222 Q N -0.451 119.271 119.800 -0.129 0.000 2.378 222 Q HA 0.117 4.459 4.340 0.002 0.000 0.205 222 Q C 1.481 177.261 176.000 -0.366 0.000 0.954 222 Q CA 0.608 56.298 55.803 -0.189 0.000 0.901 222 Q CB -0.012 28.639 28.738 -0.145 0.000 0.981 222 Q HN 0.472 nan 8.270 nan 0.000 0.483 223 G N 2.100 110.457 108.800 -0.739 0.000 2.256 223 G HA2 -0.276 3.686 3.960 0.002 0.000 0.272 223 G HA3 -0.276 3.686 3.960 0.002 0.000 0.272 223 G C -0.509 173.935 174.900 -0.760 0.000 1.076 223 G CA 0.128 44.350 45.100 -1.465 0.000 0.882 223 G HN 0.141 nan 8.290 nan 0.000 0.497 224 K N 0.143 120.344 120.400 -0.332 0.000 2.235 224 K HA 0.363 4.685 4.320 0.002 0.000 0.266 224 K C 0.612 177.415 176.600 0.339 0.000 0.980 224 K CA -0.865 55.447 56.287 0.041 0.000 0.849 224 K CB 1.394 33.896 32.500 0.003 0.000 1.098 224 K HN 0.218 nan 8.250 nan 0.000 0.445 225 K N 2.965 123.525 120.400 0.268 0.000 2.511 225 K HA -0.138 4.183 4.320 0.002 0.000 0.277 225 K C -0.612 176.084 176.600 0.160 0.000 1.025 225 K CA 0.915 57.293 56.287 0.152 0.000 1.112 225 K CB -0.090 32.441 32.500 0.051 0.000 0.859 225 K HN 0.420 nan 8.250 nan 0.000 0.485 226 Y N -0.628 119.715 120.300 0.071 0.000 2.570 226 Y HA 0.397 4.949 4.550 0.002 0.000 0.345 226 Y C -0.623 175.279 175.900 0.003 0.000 1.014 226 Y CA -1.621 56.499 58.100 0.033 0.000 1.063 226 Y CB 1.174 39.652 38.460 0.031 0.000 1.272 226 Y HN 0.309 nan 8.280 nan 0.000 0.477 227 D N 1.938 122.434 120.400 0.160 0.000 2.316 227 D HA 0.160 4.802 4.640 0.002 0.000 0.245 227 D C 1.021 177.367 176.300 0.077 0.000 1.171 227 D CA 0.425 54.470 54.000 0.075 0.000 0.856 227 D CB 1.857 42.739 40.800 0.137 0.000 1.090 227 D HN 1.059 nan 8.370 nan 0.000 0.476 228 G N 4.689 113.422 108.800 -0.112 0.000 2.599 228 G HA2 -0.247 3.714 3.960 0.002 0.000 0.219 228 G HA3 -0.247 3.714 3.960 0.002 0.000 0.219 228 G C -0.770 173.954 174.900 -0.294 0.000 1.193 228 G CA 0.584 45.598 45.100 -0.144 0.000 0.778 228 G HN 0.435 nan 8.290 nan 0.000 0.589 229 P HA -0.127 nan 4.420 nan 0.000 0.216 229 P C 1.709 178.920 177.300 -0.148 0.000 1.150 229 P CA 1.710 64.395 63.100 -0.692 0.000 0.843 229 P CB -0.210 31.017 31.700 -0.788 0.000 0.787 230 E N -0.291 119.895 120.200 -0.023 0.000 2.347 230 E HA -0.058 4.294 4.350 0.002 0.000 0.196 230 E C 1.817 178.501 176.600 0.140 0.000 1.008 230 E CA 0.763 57.227 56.400 0.107 0.000 0.852 230 E CB -1.126 28.645 29.700 0.118 0.000 0.783 230 E HN 0.094 nan 8.360 nan 0.000 0.505 231 V N 2.377 122.326 119.914 0.058 0.000 2.358 231 V HA -0.212 3.909 4.120 0.002 0.000 0.246 231 V C 1.749 177.931 176.094 0.148 0.000 1.047 231 V CA 2.172 64.481 62.300 0.015 0.000 1.035 231 V CB -0.455 31.253 31.823 -0.192 0.000 0.658 231 V HN 0.153 nan 8.190 nan 0.000 0.452 232 D N -0.103 120.403 120.400 0.177 0.000 2.178 232 D HA -0.109 4.532 4.640 0.002 0.000 0.202 232 D C 2.153 178.613 176.300 0.266 0.000 0.974 232 D CA 1.027 55.168 54.000 0.234 0.000 0.841 232 D CB -0.208 40.799 40.800 0.344 0.000 0.953 232 D HN 0.304 nan 8.370 nan 0.000 0.478 233 V N 0.862 120.970 119.914 0.323 0.000 2.295 233 V HA -0.210 3.912 4.120 0.002 0.000 0.246 233 V C 2.196 178.546 176.094 0.427 0.000 1.049 233 V CA 1.386 63.929 62.300 0.407 0.000 1.024 233 V CB -0.508 31.545 31.823 0.383 0.000 0.648 233 V HN 0.403 nan 8.190 nan 0.000 0.447 234 W N 1.228 122.644 121.300 0.192 0.000 2.333 234 W HA -0.216 4.445 4.660 0.002 0.000 0.316 234 W C 2.564 179.143 176.519 0.100 0.000 1.215 234 W CA 2.183 59.617 57.345 0.148 0.000 1.278 234 W CB -0.583 28.930 29.460 0.089 0.000 1.154 234 W HN 0.338 nan 8.180 nan 0.000 0.486 235 S N 1.305 117.215 115.700 0.351 0.000 2.402 235 S HA -0.215 4.256 4.470 0.002 0.000 0.233 235 S C 1.729 176.375 174.600 0.076 0.000 1.030 235 S CA 1.451 59.809 58.200 0.262 0.000 1.003 235 S CB -0.648 62.703 63.200 0.251 0.000 0.813 235 S HN 0.098 nan 8.310 nan 0.000 0.477 236 L N 1.546 122.752 121.223 -0.027 0.000 2.093 236 L HA 0.019 4.361 4.340 0.002 0.000 0.208 236 L C 2.573 179.098 176.870 -0.575 0.000 1.085 236 L CA 1.623 56.350 54.840 -0.188 0.000 0.755 236 L CB -1.956 39.983 42.059 -0.199 0.000 0.904 236 L HN 0.397 nan 8.230 nan 0.000 0.435 237 G N -1.124 107.213 108.800 -0.770 0.000 2.418 237 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 237 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 237 G C 1.692 176.296 174.900 -0.495 0.000 1.158 237 G CA 1.009 45.685 45.100 -0.708 0.000 0.771 237 G HN 0.283 nan 8.290 nan 0.000 0.545 238 V N 1.122 120.792 119.914 -0.406 0.000 2.343 238 V HA -0.161 3.961 4.120 0.002 0.000 0.247 238 V C 2.760 178.768 176.094 -0.144 0.000 1.051 238 V CA 1.486 63.601 62.300 -0.308 0.000 1.036 238 V CB -0.416 31.263 31.823 -0.240 0.000 0.654 238 V HN 0.386 nan 8.190 nan 0.000 0.451 239 I N -0.586 119.983 120.570 -0.000 0.000 2.163 239 I HA -0.281 3.890 4.170 0.002 0.000 0.243 239 I C 2.454 178.500 176.117 -0.118 0.000 1.085 239 I CA 1.582 62.930 61.300 0.080 0.000 1.347 239 I CB -0.298 37.792 38.000 0.151 0.000 1.044 239 I HN 0.282 nan 8.210 nan 0.000 0.408 240 L N -0.240 120.740 121.223 -0.404 0.000 2.013 240 L HA -0.320 4.022 4.340 0.002 0.000 0.212 240 L C 2.726 179.360 176.870 -0.392 0.000 1.073 240 L CA 1.973 56.385 54.840 -0.714 0.000 0.753 240 L CB -0.507 40.959 42.059 -0.987 0.000 0.890 240 L HN 0.265 nan 8.230 nan 0.000 0.432 241 Y N 0.611 120.661 120.300 -0.417 0.000 2.181 241 Y HA -0.290 4.262 4.550 0.002 0.000 0.288 241 Y C 2.595 178.367 175.900 -0.214 0.000 1.146 241 Y CA 2.385 60.285 58.100 -0.334 0.000 1.164 241 Y CB -0.508 37.707 38.460 -0.407 0.000 0.982 241 Y HN 0.155 nan 8.280 nan 0.000 0.515 242 T N 1.117 115.707 114.554 0.060 0.000 2.746 242 T HA -0.179 4.172 4.350 0.002 0.000 0.267 242 T C 2.045 176.768 174.700 0.038 0.000 1.039 242 T CA 1.702 63.842 62.100 0.067 0.000 1.142 242 T CB -0.501 68.418 68.868 0.085 0.000 0.866 242 T HN 0.297 nan 8.240 nan 0.000 0.444 243 L N 0.589 121.814 121.223 0.005 0.000 2.046 243 L HA -0.063 4.278 4.340 0.002 0.000 0.208 243 L C 2.595 179.511 176.870 0.076 0.000 1.077 243 L CA 0.995 55.867 54.840 0.053 0.000 0.747 243 L CB -0.587 41.490 42.059 0.030 0.000 0.896 243 L HN 0.162 nan 8.230 nan 0.000 0.432 244 V N -0.783 119.110 119.914 -0.036 0.000 2.649 244 V HA -0.142 3.980 4.120 0.002 0.000 0.248 244 V C 2.430 178.479 176.094 -0.074 0.000 1.054 244 V CA 1.748 64.032 62.300 -0.025 0.000 1.073 244 V CB 0.169 31.911 31.823 -0.135 0.000 0.699 244 V HN 0.591 nan 8.190 nan 0.000 0.463 245 S N -0.837 114.776 115.700 -0.146 0.000 2.497 245 S HA 0.297 4.768 4.470 0.002 0.000 0.221 245 S C 1.735 176.317 174.600 -0.030 0.000 1.037 245 S CA 0.858 58.955 58.200 -0.172 0.000 0.920 245 S CB 0.863 63.890 63.200 -0.287 0.000 0.800 245 S HN 1.067 nan 8.310 nan 0.000 0.505 246 G N 0.419 109.277 108.800 0.097 0.000 2.159 246 G HA2 -0.208 3.753 3.960 0.002 0.000 0.256 246 G HA3 -0.208 3.753 3.960 0.002 0.000 0.256 246 G C 0.111 175.063 174.900 0.087 0.000 0.977 246 G CA 0.310 45.505 45.100 0.158 0.000 0.652 246 G HN 0.774 nan 8.290 nan 0.000 0.531 247 S N -0.991 114.759 115.700 0.083 0.000 2.632 247 S HA 0.780 5.251 4.470 0.002 0.000 0.289 247 S C -0.078 174.593 174.600 0.120 0.000 1.115 247 S CA -0.788 57.466 58.200 0.091 0.000 0.889 247 S CB 1.874 65.135 63.200 0.102 0.000 1.116 247 S HN 0.418 nan 8.310 nan 0.000 0.486 248 L N 3.113 124.351 121.223 0.025 0.000 2.312 248 L HA 0.363 4.705 4.340 0.002 0.000 0.281 248 L C -1.162 175.522 176.870 -0.310 0.000 1.070 248 L CA -1.655 53.115 54.840 -0.116 0.000 0.805 248 L CB 1.023 43.021 42.059 -0.102 0.000 1.174 248 L HN 0.533 nan 8.230 nan 0.000 0.434 249 P HA -0.052 nan 4.420 nan 0.000 0.220 249 P C -0.196 176.524 177.300 -0.966 0.000 1.152 249 P CA 1.031 63.366 63.100 -1.275 0.000 0.812 249 P CB 0.273 30.763 31.700 -2.017 0.000 0.792 250 F N 0.186 119.982 119.950 -0.255 0.000 2.460 250 F HA 0.594 5.122 4.527 0.002 0.000 0.341 250 F C 0.403 176.155 175.800 -0.080 0.000 1.130 250 F CA -0.707 57.221 58.000 -0.121 0.000 0.962 250 F CB 1.463 40.426 39.000 -0.062 0.000 1.171 250 F HN -0.205 nan 8.300 nan 0.000 0.436 251 D N 0.415 120.877 120.400 0.102 0.000 2.851 251 D HA 0.720 5.361 4.640 0.002 0.000 0.339 251 D C -0.738 175.596 176.300 0.056 0.000 1.347 251 D CA -0.237 53.809 54.000 0.076 0.000 0.888 251 D CB 2.321 43.152 40.800 0.052 0.000 1.431 251 D HN 0.742 nan 8.370 nan 0.000 0.509 252 G N -0.326 108.504 108.800 0.049 0.000 2.430 252 G HA2 0.239 4.200 3.960 0.002 0.000 0.300 252 G HA3 0.239 4.200 3.960 0.002 0.000 0.300 252 G C -0.472 174.451 174.900 0.038 0.000 1.330 252 G CA -0.201 44.920 45.100 0.036 0.000 0.813 252 G HN 0.278 nan 8.290 nan 0.000 0.487 253 Q N -0.479 119.339 119.800 0.030 0.000 2.297 253 Q HA 0.136 4.477 4.340 0.002 0.000 0.204 253 Q C 0.723 176.744 176.000 0.035 0.000 0.962 253 Q CA 1.436 57.258 55.803 0.031 0.000 0.879 253 Q CB -0.072 28.680 28.738 0.024 0.000 0.947 253 Q HN 0.722 nan 8.270 nan 0.000 0.462 254 N N -3.126 115.594 118.700 0.034 0.000 2.732 254 N HA 0.122 4.863 4.740 0.002 0.000 0.259 254 N C -0.322 175.213 175.510 0.041 0.000 1.402 254 N CA -0.585 52.488 53.050 0.038 0.000 0.829 254 N CB -0.005 38.500 38.487 0.029 0.000 1.495 254 N HN -0.224 nan 8.380 nan 0.000 0.511 255 L N 0.524 121.779 121.223 0.053 0.000 2.127 255 L HA -0.018 4.324 4.340 0.002 0.000 0.211 255 L C 1.942 178.833 176.870 0.034 0.000 1.089 255 L CA 1.649 56.530 54.840 0.069 0.000 0.757 255 L CB -1.004 41.112 42.059 0.095 0.000 0.899 255 L HN 0.659 nan 8.230 nan 0.000 0.434 256 K N -0.415 119.997 120.400 0.019 0.000 2.009 256 K HA -0.212 4.109 4.320 0.002 0.000 0.210 256 K C 1.957 178.538 176.600 -0.032 0.000 1.049 256 K CA 1.724 58.007 56.287 -0.007 0.000 0.929 256 K CB -0.310 32.189 32.500 -0.002 0.000 0.714 256 K HN 0.423 nan 8.250 nan 0.000 0.440 257 E N 0.819 121.010 120.200 -0.015 0.000 2.077 257 E HA -0.194 4.158 4.350 0.002 0.000 0.193 257 E C 2.058 178.637 176.600 -0.034 0.000 0.989 257 E CA 0.841 57.230 56.400 -0.019 0.000 0.800 257 E CB -0.143 29.558 29.700 0.002 0.000 0.746 257 E HN 0.106 nan 8.360 nan 0.000 0.452 258 L N 1.831 123.041 121.223 -0.022 0.000 1.989 258 L HA -0.204 4.138 4.340 0.002 0.000 0.211 258 L C 2.348 179.100 176.870 -0.196 0.000 1.071 258 L CA 1.877 56.698 54.840 -0.031 0.000 0.749 258 L CB -0.761 41.322 42.059 0.040 0.000 0.890 258 L HN -0.033 nan 8.230 nan 0.000 0.431 259 R N -0.607 119.724 120.500 -0.281 0.000 2.112 259 R HA -0.281 4.061 4.340 0.002 0.000 0.242 259 R C 2.285 178.309 176.300 -0.460 0.000 1.137 259 R CA 2.148 57.886 56.100 -0.604 0.000 0.944 259 R CB -0.357 29.740 30.300 -0.339 0.000 0.857 259 R HN 0.533 nan 8.270 nan 0.000 0.435 260 E N 0.338 120.394 120.200 -0.240 0.000 2.106 260 E HA -0.136 4.216 4.350 0.002 0.000 0.192 260 E C 2.009 178.521 176.600 -0.147 0.000 0.984 260 E CA 1.417 57.713 56.400 -0.172 0.000 0.806 260 E CB -0.020 29.622 29.700 -0.096 0.000 0.750 260 E HN 0.307 nan 8.360 nan 0.000 0.458 261 R N -0.308 120.131 120.500 -0.102 0.000 2.092 261 R HA -0.062 4.280 4.340 0.002 0.000 0.231 261 R C 2.355 178.609 176.300 -0.077 0.000 1.119 261 R CA 1.327 57.434 56.100 0.011 0.000 0.970 261 R CB -0.358 30.019 30.300 0.128 0.000 0.864 261 R HN 0.145 nan 8.270 nan 0.000 0.440 262 V N 1.660 121.362 119.914 -0.353 0.000 2.307 262 V HA -0.218 3.903 4.120 0.002 0.000 0.245 262 V C 2.373 178.182 176.094 -0.475 0.000 1.045 262 V CA 1.591 63.486 62.300 -0.675 0.000 1.024 262 V CB -0.411 30.967 31.823 -0.742 0.000 0.651 262 V HN 0.279 nan 8.190 nan 0.000 0.449 263 L N -0.583 120.395 121.223 -0.409 0.000 2.083 263 L HA -0.176 4.165 4.340 0.002 0.000 0.209 263 L C 2.746 179.527 176.870 -0.149 0.000 1.083 263 L CA 1.591 56.265 54.840 -0.277 0.000 0.752 263 L CB -0.599 41.313 42.059 -0.244 0.000 0.899 263 L HN 0.255 nan 8.230 nan 0.000 0.433 264 R N -0.100 120.341 120.500 -0.098 0.000 2.115 264 R HA -0.044 4.297 4.340 0.002 0.000 0.230 264 R C 1.505 177.843 176.300 0.064 0.000 1.111 264 R CA 0.807 56.899 56.100 -0.013 0.000 0.976 264 R CB -0.256 30.048 30.300 0.007 0.000 0.870 264 R HN 0.508 nan 8.270 nan 0.000 0.445 265 G N 0.966 109.830 108.800 0.107 0.000 2.143 265 G HA2 -0.255 3.706 3.960 0.002 0.000 0.248 265 G HA3 -0.255 3.706 3.960 0.002 0.000 0.248 265 G C -0.252 174.951 174.900 0.506 0.000 0.991 265 G CA 0.125 45.415 45.100 0.317 0.000 0.689 265 G HN 0.113 nan 8.290 nan 0.000 0.522 266 K N -0.220 120.430 120.400 0.416 0.000 2.164 266 K HA 0.695 5.017 4.320 0.002 0.000 0.258 266 K C -0.188 176.568 176.600 0.260 0.000 0.951 266 K CA -0.601 55.820 56.287 0.223 0.000 0.844 266 K CB 1.794 34.329 32.500 0.058 0.000 1.099 266 K HN 0.613 nan 8.250 nan 0.000 0.435 267 Y N -1.769 118.488 120.300 -0.072 0.000 2.625 267 Y HA 0.545 5.096 4.550 0.002 0.000 0.338 267 Y C -0.731 175.067 175.900 -0.169 0.000 1.123 267 Y CA -1.417 56.498 58.100 -0.308 0.000 1.046 267 Y CB 1.322 39.323 38.460 -0.766 0.000 1.299 267 Y HN 0.449 nan 8.280 nan 0.000 0.464 268 R N 2.176 122.643 120.500 -0.056 0.000 2.407 268 R HA 0.556 4.898 4.340 0.002 0.000 0.303 268 R C -1.335 175.017 176.300 0.085 0.000 0.981 268 R CA -0.756 55.318 56.100 -0.043 0.000 0.905 268 R CB 0.885 31.167 30.300 -0.031 0.000 1.099 268 R HN 0.762 nan 8.270 nan 0.000 0.459 269 I N 6.625 127.179 120.570 -0.027 0.000 2.301 269 I HA 0.253 4.424 4.170 0.002 0.000 0.292 269 I C -1.884 174.128 176.117 -0.174 0.000 1.046 269 I CA -2.618 58.643 61.300 -0.065 0.000 1.282 269 I CB 0.702 38.641 38.000 -0.102 0.000 1.409 269 I HN 0.508 nan 8.210 nan 0.000 0.484 270 P HA 0.056 nan 4.420 nan 0.000 0.269 270 P C 0.840 177.840 177.300 -0.499 0.000 1.209 270 P CA -0.242 62.563 63.100 -0.492 0.000 0.776 270 P CB 0.683 31.786 31.700 -0.995 0.000 0.876 271 F N 2.369 122.059 119.950 -0.433 0.000 2.192 271 F HA -0.236 4.292 4.527 0.002 0.000 0.301 271 F C 1.842 177.485 175.800 -0.262 0.000 1.079 271 F CA 1.583 59.421 58.000 -0.269 0.000 1.303 271 F CB -0.575 38.344 39.000 -0.135 0.000 1.024 271 F HN 0.403 nan 8.300 nan 0.000 0.494 272 Y N -1.467 118.791 120.300 -0.070 0.000 2.561 272 Y HA 0.114 4.665 4.550 0.002 0.000 0.291 272 Y C 1.209 177.003 175.900 -0.176 0.000 1.141 272 Y CA -0.412 57.608 58.100 -0.133 0.000 1.303 272 Y CB -1.477 36.920 38.460 -0.104 0.000 1.015 272 Y HN 0.052 nan 8.280 nan 0.000 0.547 273 M N 2.716 122.085 119.600 -0.386 0.000 2.238 273 M HA 0.123 4.605 4.480 0.002 0.000 0.350 273 M C 0.505 176.719 176.300 -0.143 0.000 1.321 273 M CA 0.047 55.223 55.300 -0.206 0.000 1.097 273 M CB 0.471 32.862 32.600 -0.348 0.000 1.713 273 M HN 0.449 nan 8.290 nan 0.000 0.455 274 S N 2.732 118.413 115.700 -0.032 0.000 2.579 274 S HA 0.060 4.531 4.470 0.002 0.000 0.275 274 S C 1.225 175.802 174.600 -0.038 0.000 1.345 274 S CA -0.081 58.118 58.200 -0.001 0.000 1.031 274 S CB 0.894 64.169 63.200 0.126 0.000 0.892 274 S HN 0.874 nan 8.310 nan 0.000 0.529 275 T N -0.833 113.699 114.554 -0.036 0.000 2.867 275 T HA -0.125 4.226 4.350 0.002 0.000 0.268 275 T C 1.060 175.762 174.700 0.004 0.000 1.057 275 T CA 1.385 63.462 62.100 -0.038 0.000 1.136 275 T CB -0.653 68.193 68.868 -0.036 0.000 0.874 275 T HN 0.610 nan 8.240 nan 0.000 0.466 276 D N 0.543 120.987 120.400 0.073 0.000 2.097 276 D HA -0.071 4.570 4.640 0.002 0.000 0.195 276 D C 2.360 178.698 176.300 0.062 0.000 0.989 276 D CA 1.074 55.162 54.000 0.148 0.000 0.827 276 D CB -0.920 40.056 40.800 0.293 0.000 0.966 276 D HN 0.490 nan 8.370 nan 0.000 0.456 277 C N 1.213 120.479 119.300 -0.058 0.000 2.432 277 C HA -0.129 4.332 4.460 0.002 0.000 0.277 277 C C 2.616 177.424 174.990 -0.304 0.000 1.249 277 C CA 1.439 60.143 59.018 -0.523 0.000 1.725 277 C CB -0.977 26.462 27.740 -0.502 0.000 2.028 277 C HN 0.405 nan 8.230 nan 0.000 0.477 278 E N 0.373 120.476 120.200 -0.162 0.000 2.085 278 E HA -0.249 4.102 4.350 0.002 0.000 0.194 278 E C 1.768 178.340 176.600 -0.046 0.000 0.994 278 E CA 1.846 58.191 56.400 -0.091 0.000 0.801 278 E CB -0.326 29.325 29.700 -0.082 0.000 0.743 278 E HN 0.630 nan 8.360 nan 0.000 0.453 279 N N 1.076 119.754 118.700 -0.036 0.000 2.120 279 N HA -0.168 4.573 4.740 0.002 0.000 0.188 279 N C 1.984 177.484 175.510 -0.015 0.000 1.024 279 N CA 0.930 53.974 53.050 -0.010 0.000 0.852 279 N CB -0.498 37.996 38.487 0.012 0.000 1.003 279 N HN 0.262 nan 8.380 nan 0.000 0.424 280 L N 0.856 122.057 121.223 -0.037 0.000 2.012 280 L HA -0.144 4.198 4.340 0.002 0.000 0.210 280 L C 2.064 178.936 176.870 0.003 0.000 1.073 280 L CA 1.166 55.984 54.840 -0.036 0.000 0.748 280 L CB -0.358 41.660 42.059 -0.068 0.000 0.891 280 L HN 0.170 nan 8.230 nan 0.000 0.431 281 L N -0.201 121.023 121.223 0.001 0.000 2.081 281 L HA -0.295 4.046 4.340 0.002 0.000 0.212 281 L C 2.522 179.468 176.870 0.127 0.000 1.080 281 L CA 1.538 56.433 54.840 0.091 0.000 0.754 281 L CB -0.401 41.676 42.059 0.030 0.000 0.893 281 L HN 0.265 nan 8.230 nan 0.000 0.433 282 K N -0.168 120.289 120.400 0.095 0.000 2.362 282 K HA -0.125 4.196 4.320 0.002 0.000 0.200 282 K C 1.827 178.456 176.600 0.048 0.000 1.046 282 K CA 0.752 57.101 56.287 0.104 0.000 0.952 282 K CB 0.073 32.615 32.500 0.069 0.000 0.753 282 K HN 0.327 nan 8.250 nan 0.000 0.466 283 K N -0.540 119.834 120.400 -0.043 0.000 2.365 283 K HA 0.003 4.324 4.320 0.002 0.000 0.197 283 K C 1.225 177.711 176.600 -0.190 0.000 1.042 283 K CA 0.736 56.934 56.287 -0.149 0.000 0.987 283 K CB 0.165 32.508 32.500 -0.263 0.000 0.779 283 K HN 0.032 nan 8.250 nan 0.000 0.484 284 F N 0.660 120.624 119.950 0.024 0.000 2.315 284 F HA 0.133 4.661 4.527 0.002 0.000 0.284 284 F C 1.077 176.860 175.800 -0.028 0.000 1.049 284 F CA 0.206 58.210 58.000 0.006 0.000 1.323 284 F CB 0.074 39.031 39.000 -0.072 0.000 1.113 284 F HN -0.216 nan 8.300 nan 0.000 0.544 285 L N 2.252 123.500 121.223 0.042 0.000 2.466 285 L HA 0.297 4.638 4.340 0.002 0.000 0.248 285 L C -0.921 176.083 176.870 0.223 0.000 1.240 285 L CA 0.050 54.727 54.840 -0.271 0.000 1.180 285 L CB -0.704 41.034 42.059 -0.536 0.000 1.413 285 L HN 0.041 nan 8.230 nan 0.000 0.406 286 I N 0.517 121.352 120.570 0.442 0.000 2.433 286 I HA 0.160 4.331 4.170 0.002 0.000 0.292 286 I C 1.064 177.453 176.117 0.454 0.000 1.001 286 I CA -0.543 60.987 61.300 0.383 0.000 1.119 286 I CB 2.453 40.593 38.000 0.234 0.000 1.289 286 I HN 0.354 nan 8.210 nan 0.000 0.438 287 L N 3.667 125.070 121.223 0.299 0.000 2.046 287 L HA -0.097 4.244 4.340 0.002 0.000 0.208 287 L C 1.141 178.034 176.870 0.038 0.000 1.077 287 L CA 1.232 56.135 54.840 0.104 0.000 0.747 287 L CB -0.317 41.769 42.059 0.046 0.000 0.896 287 L HN 0.656 nan 8.230 nan 0.000 0.432 288 N N 0.888 119.633 118.700 0.075 0.000 2.405 288 N HA 0.038 4.779 4.740 0.002 0.000 0.260 288 N C -1.577 173.978 175.510 0.075 0.000 1.152 288 N CA -1.245 51.836 53.050 0.052 0.000 0.948 288 N CB 1.199 39.717 38.487 0.051 0.000 1.111 288 N HN -0.076 nan 8.380 nan 0.000 0.485 289 P HA -0.120 nan 4.420 nan 0.000 0.217 289 P C 0.796 178.147 177.300 0.084 0.000 1.150 289 P CA 1.092 64.241 63.100 0.083 0.000 0.832 289 P CB 0.194 31.932 31.700 0.063 0.000 0.787 290 S N 0.075 115.814 115.700 0.065 0.000 2.440 290 S HA -0.147 4.324 4.470 0.002 0.000 0.240 290 S C 1.722 176.355 174.600 0.056 0.000 1.014 290 S CA 1.230 59.464 58.200 0.056 0.000 0.980 290 S CB -0.592 62.634 63.200 0.043 0.000 0.775 290 S HN 0.312 nan 8.310 nan 0.000 0.499 291 K N 0.629 121.069 120.400 0.068 0.000 2.399 291 K HA 0.172 4.494 4.320 0.002 0.000 0.204 291 K C -0.251 176.398 176.600 0.082 0.000 1.023 291 K CA -0.160 56.167 56.287 0.067 0.000 1.127 291 K CB 0.358 32.898 32.500 0.067 0.000 0.856 291 K HN 0.207 nan 8.250 nan 0.000 0.514 292 R N 0.030 120.590 120.500 0.100 0.000 2.312 292 R HA 0.243 4.585 4.340 0.002 0.000 0.311 292 R C 0.342 176.685 176.300 0.073 0.000 1.004 292 R CA -0.569 55.596 56.100 0.110 0.000 0.902 292 R CB 1.499 31.905 30.300 0.175 0.000 1.073 292 R HN 0.060 nan 8.270 nan 0.000 0.457 293 G N 0.940 109.758 108.800 0.029 0.000 2.636 293 G HA2 0.068 4.029 3.960 0.002 0.000 0.246 293 G HA3 0.068 4.029 3.960 0.002 0.000 0.246 293 G C 0.229 175.155 174.900 0.044 0.000 1.216 293 G CA -0.345 44.762 45.100 0.012 0.000 0.854 293 G HN 0.571 nan 8.290 nan 0.000 0.572 294 T N -0.465 114.122 114.554 0.055 0.000 2.868 294 T HA 0.198 4.550 4.350 0.002 0.000 0.292 294 T C 1.743 176.506 174.700 0.105 0.000 1.028 294 T CA -0.717 61.443 62.100 0.100 0.000 1.059 294 T CB 0.770 69.695 68.868 0.096 0.000 0.991 294 T HN 0.267 nan 8.240 nan 0.000 0.531 295 L N 0.872 122.197 121.223 0.170 0.000 2.083 295 L HA -0.046 4.295 4.340 0.002 0.000 0.209 295 L C 2.929 179.867 176.870 0.113 0.000 1.083 295 L CA 2.092 57.028 54.840 0.161 0.000 0.752 295 L CB -0.589 41.589 42.059 0.198 0.000 0.899 295 L HN 0.928 nan 8.230 nan 0.000 0.433 296 E N 0.486 120.755 120.200 0.115 0.000 2.110 296 E HA -0.285 4.066 4.350 0.002 0.000 0.193 296 E C 2.152 178.793 176.600 0.068 0.000 0.988 296 E CA 1.484 57.940 56.400 0.093 0.000 0.804 296 E CB 0.035 29.792 29.700 0.095 0.000 0.745 296 E HN 0.648 nan 8.360 nan 0.000 0.458 297 Q N 0.257 120.091 119.800 0.056 0.000 2.137 297 Q HA -0.079 4.262 4.340 0.002 0.000 0.198 297 Q C 2.260 178.276 176.000 0.026 0.000 0.960 297 Q CA 1.147 56.972 55.803 0.037 0.000 0.847 297 Q CB -0.367 28.386 28.738 0.025 0.000 0.915 297 Q HN 0.356 nan 8.270 nan 0.000 0.448 298 I N 0.812 121.388 120.570 0.010 0.000 2.423 298 I HA -0.248 3.923 4.170 0.002 0.000 0.254 298 I C 2.370 178.524 176.117 0.062 0.000 1.151 298 I CA 1.162 62.452 61.300 -0.018 0.000 1.421 298 I CB -0.219 37.716 38.000 -0.108 0.000 1.079 298 I HN 0.318 nan 8.210 nan 0.000 0.431 299 M N 0.137 119.781 119.600 0.074 0.000 2.279 299 M HA -0.191 4.290 4.480 0.002 0.000 0.264 299 M C 1.789 178.135 176.300 0.077 0.000 1.062 299 M CA 1.608 56.957 55.300 0.082 0.000 1.099 299 M CB -0.182 32.459 32.600 0.068 0.000 1.394 299 M HN 0.112 nan 8.290 nan 0.000 0.426 300 K N -0.090 120.349 120.400 0.065 0.000 2.487 300 K HA 0.004 4.325 4.320 0.002 0.000 0.192 300 K C 0.085 176.729 176.600 0.074 0.000 1.027 300 K CA 0.125 56.448 56.287 0.061 0.000 1.054 300 K CB -0.410 32.118 32.500 0.047 0.000 0.824 300 K HN 0.334 nan 8.250 nan 0.000 0.510 301 D N 1.043 121.500 120.400 0.096 0.000 2.423 301 D HA -0.040 4.601 4.640 0.002 0.000 0.238 301 D C 1.209 177.600 176.300 0.151 0.000 1.142 301 D CA -0.034 54.037 54.000 0.118 0.000 0.884 301 D CB 0.960 41.844 40.800 0.139 0.000 1.199 301 D HN -0.081 nan 8.370 nan 0.000 0.438 302 R N 2.594 123.180 120.500 0.143 0.000 2.094 302 R HA -0.189 4.152 4.340 0.002 0.000 0.239 302 R C 1.772 178.186 176.300 0.189 0.000 1.137 302 R CA 1.927 58.110 56.100 0.138 0.000 0.943 302 R CB -0.416 29.956 30.300 0.119 0.000 0.850 302 R HN 0.808 nan 8.270 nan 0.000 0.433 303 W N 0.660 121.998 121.300 0.064 0.000 2.338 303 W HA -0.250 4.412 4.660 0.002 0.000 0.304 303 W C 1.856 178.442 176.519 0.112 0.000 1.212 303 W CA 1.420 58.812 57.345 0.078 0.000 1.264 303 W CB -0.068 29.435 29.460 0.072 0.000 1.142 303 W HN 0.098 nan 8.180 nan 0.000 0.512 304 M N 0.344 120.204 119.600 0.433 0.000 2.195 304 M HA -0.225 4.256 4.480 0.002 0.000 0.260 304 M C 0.930 177.252 176.300 0.036 0.000 1.066 304 M CA 1.626 57.091 55.300 0.275 0.000 1.089 304 M CB -1.486 31.291 32.600 0.295 0.000 1.377 304 M HN 0.119 nan 8.290 nan 0.000 0.411 305 N N 0.027 118.760 118.700 0.055 0.000 2.214 305 N HA 0.102 4.844 4.740 0.002 0.000 0.214 305 N C -0.375 175.186 175.510 0.083 0.000 1.132 305 N CA 0.021 53.117 53.050 0.076 0.000 0.856 305 N CB 1.185 39.718 38.487 0.078 0.000 1.020 305 N HN 0.102 nan 8.380 nan 0.000 0.509 306 V N 0.882 120.784 119.914 -0.020 0.000 2.493 306 V HA 0.160 4.282 4.120 0.002 0.000 0.292 306 V C 1.483 177.537 176.094 -0.067 0.000 1.016 306 V CA 1.009 63.269 62.300 -0.067 0.000 1.097 306 V CB 0.325 32.048 31.823 -0.166 0.000 0.947 306 V HN 0.610 nan 8.190 nan 0.000 0.479 307 G N 4.009 112.743 108.800 -0.109 0.000 2.176 307 G HA2 -0.223 3.738 3.960 0.002 0.000 0.253 307 G HA3 -0.223 3.738 3.960 0.002 0.000 0.253 307 G C 0.281 174.928 174.900 -0.421 0.000 0.979 307 G CA 0.160 45.109 45.100 -0.250 0.000 0.641 307 G HN 0.814 nan 8.290 nan 0.000 0.530 308 H N 0.233 119.275 119.070 -0.047 0.000 2.500 308 H HA 0.350 4.907 4.556 0.002 0.000 0.243 308 H C 1.309 176.628 175.328 -0.015 0.000 1.318 308 H CA 0.056 56.087 56.048 -0.028 0.000 1.077 308 H CB 0.768 30.514 29.762 -0.026 0.000 1.748 308 H HN 0.362 nan 8.280 nan 0.000 0.556 309 E N 0.684 120.905 120.200 0.036 0.000 2.031 309 E HA -0.123 4.228 4.350 0.002 0.000 0.193 309 E C 0.405 177.026 176.600 0.034 0.000 0.994 309 E CA 1.279 57.696 56.400 0.027 0.000 0.800 309 E CB 0.164 29.863 29.700 -0.000 0.000 0.752 309 E HN 0.432 nan 8.360 nan 0.000 0.447 310 D N -0.539 119.879 120.400 0.030 0.000 2.587 310 D HA 0.126 4.767 4.640 0.002 0.000 0.233 310 D C -0.628 175.699 176.300 0.044 0.000 1.213 310 D CA 0.114 54.132 54.000 0.030 0.000 0.827 310 D CB 0.339 41.149 40.800 0.017 0.000 1.006 310 D HN 0.037 nan 8.370 nan 0.000 0.490 311 D N 0.304 120.746 120.400 0.071 0.000 3.407 311 D HA -0.044 4.597 4.640 0.002 0.000 0.291 311 D C -0.718 175.634 176.300 0.087 0.000 1.309 311 D CA -0.453 53.600 54.000 0.087 0.000 0.747 311 D CB -0.052 40.824 40.800 0.126 0.000 1.343 311 D HN 0.008 nan 8.370 nan 0.000 0.631 312 E N 0.981 121.216 120.200 0.059 0.000 2.452 312 E HA 0.080 4.432 4.350 0.002 0.000 0.261 312 E C -0.255 176.353 176.600 0.014 0.000 0.987 312 E CA -0.556 55.868 56.400 0.040 0.000 0.926 312 E CB 0.581 30.306 29.700 0.041 0.000 0.934 312 E HN 0.355 nan 8.360 nan 0.000 0.452 313 L N 5.086 126.300 121.223 -0.014 0.000 2.513 313 L HA 0.064 4.405 4.340 0.002 0.000 0.272 313 L C -0.494 176.393 176.870 0.030 0.000 1.187 313 L CA 1.141 55.975 54.840 -0.010 0.000 0.895 313 L CB 0.094 42.140 42.059 -0.022 0.000 1.147 313 L HN 0.494 nan 8.230 nan 0.000 0.483 314 K N 4.715 125.141 120.400 0.044 0.000 2.433 314 K HA 0.552 4.873 4.320 0.002 0.000 0.252 314 K C -2.558 174.097 176.600 0.092 0.000 1.015 314 K CA -1.902 54.421 56.287 0.060 0.000 0.860 314 K CB 1.374 33.902 32.500 0.047 0.000 1.359 314 K HN 0.308 nan 8.250 nan 0.000 0.452 315 P HA -0.058 nan 4.420 nan 0.000 0.265 315 P C -0.968 176.439 177.300 0.177 0.000 1.193 315 P CA 0.065 63.257 63.100 0.153 0.000 0.765 315 P CB 0.076 31.854 31.700 0.130 0.000 0.823 316 Y N 4.023 124.387 120.300 0.108 0.000 2.610 316 Y HA 0.143 4.695 4.550 0.002 0.000 0.332 316 Y C -0.209 175.726 175.900 0.059 0.000 1.201 316 Y CA 0.134 58.264 58.100 0.050 0.000 1.465 316 Y CB 0.375 38.858 38.460 0.037 0.000 1.283 316 Y HN 0.089 nan 8.280 nan 0.000 0.563 317 V N 7.345 126.937 119.914 -0.538 0.000 2.383 317 V HA 0.121 4.242 4.120 0.002 0.000 0.275 317 V C -0.036 175.603 176.094 -0.758 0.000 1.036 317 V CA -1.026 61.028 62.300 -0.411 0.000 0.889 317 V CB 1.162 32.836 31.823 -0.247 0.000 0.985 317 V HN 0.777 nan 8.190 nan 0.000 0.459 318 E N 6.623 126.619 120.200 -0.339 0.000 2.366 318 E HA 0.191 4.542 4.350 0.002 0.000 0.266 318 E C -2.238 174.255 176.600 -0.178 0.000 1.015 318 E CA -1.323 54.956 56.400 -0.201 0.000 0.906 318 E CB 0.759 30.555 29.700 0.160 0.000 0.979 318 E HN 0.491 nan 8.360 nan 0.000 0.443 319 P HA -0.020 nan 4.420 nan 0.000 0.266 319 P C -0.650 176.616 177.300 -0.058 0.000 1.195 319 P CA 0.122 63.161 63.100 -0.102 0.000 0.768 319 P CB 0.398 32.067 31.700 -0.052 0.000 0.838 320 L N 4.259 125.441 121.223 -0.068 0.000 2.461 320 L HA 0.187 4.528 4.340 0.002 0.000 0.272 320 L C -1.550 175.251 176.870 -0.115 0.000 1.197 320 L CA -1.713 53.081 54.840 -0.077 0.000 0.836 320 L CB -0.674 41.340 42.059 -0.075 0.000 1.105 320 L HN 0.325 nan 8.230 nan 0.000 0.477 321 P HA 0.064 nan 4.420 nan 0.000 0.269 321 P C -0.948 176.110 177.300 -0.403 0.000 1.215 321 P CA -0.108 62.756 63.100 -0.392 0.000 0.780 321 P CB 0.492 31.729 31.700 -0.771 0.000 0.898 322 D N 0.610 120.813 120.400 -0.327 0.000 2.552 322 D HA 0.150 4.791 4.640 0.002 0.000 0.285 322 D C -0.596 175.779 176.300 0.125 0.000 1.206 322 D CA -0.317 53.637 54.000 -0.077 0.000 0.826 322 D CB -0.311 40.507 40.800 0.030 0.000 1.179 322 D HN 0.118 nan 8.370 nan 0.000 0.508 323 Y N 0.648 120.977 120.300 0.048 0.000 2.466 323 Y HA 0.322 4.873 4.550 0.002 0.000 0.272 323 Y C 0.975 176.844 175.900 -0.051 0.000 1.169 323 Y CA 0.017 58.069 58.100 -0.080 0.000 1.285 323 Y CB 0.318 38.685 38.460 -0.156 0.000 1.078 323 Y HN 0.089 nan 8.280 nan 0.000 0.523 324 K N 0.890 121.402 120.400 0.187 0.000 3.202 324 K HA 0.103 4.425 4.320 0.002 0.000 0.206 324 K C -0.925 175.769 176.600 0.157 0.000 1.142 324 K CA -0.226 56.145 56.287 0.140 0.000 0.979 324 K CB 0.297 32.845 32.500 0.080 0.000 0.863 324 K HN -0.035 nan 8.250 nan 0.000 0.479 325 D N 1.395 121.947 120.400 0.254 0.000 2.325 325 D HA 0.090 4.731 4.640 0.002 0.000 0.251 325 D C -1.672 174.695 176.300 0.111 0.000 1.196 325 D CA -2.163 51.925 54.000 0.148 0.000 0.866 325 D CB 1.465 42.322 40.800 0.096 0.000 1.101 325 D HN -0.025 nan 8.370 nan 0.000 0.476 326 P HA -0.187 nan 4.420 nan 0.000 0.215 326 P C 1.339 178.662 177.300 0.039 0.000 1.157 326 P CA 1.028 64.159 63.100 0.053 0.000 0.874 326 P CB 0.142 31.862 31.700 0.034 0.000 0.790 327 R N 0.193 120.703 120.500 0.015 0.000 2.080 327 R HA -0.139 4.202 4.340 0.002 0.000 0.236 327 R C 2.293 178.583 176.300 -0.016 0.000 1.137 327 R CA 1.747 57.845 56.100 -0.004 0.000 0.943 327 R CB -0.346 29.941 30.300 -0.022 0.000 0.846 327 R HN 0.063 nan 8.270 nan 0.000 0.431 328 R N -0.714 119.752 120.500 -0.056 0.000 2.115 328 R HA -0.046 4.295 4.340 0.002 0.000 0.230 328 R C 2.209 178.524 176.300 0.025 0.000 1.111 328 R CA 1.754 57.792 56.100 -0.103 0.000 0.976 328 R CB -0.193 29.869 30.300 -0.396 0.000 0.870 328 R HN 0.312 nan 8.270 nan 0.000 0.445 329 T N 0.686 115.302 114.554 0.105 0.000 2.857 329 T HA -0.099 4.252 4.350 0.002 0.000 0.266 329 T C 1.618 176.371 174.700 0.088 0.000 1.048 329 T CA 0.878 63.062 62.100 0.139 0.000 1.139 329 T CB 0.005 68.958 68.868 0.142 0.000 0.874 329 T HN 0.194 nan 8.240 nan 0.000 0.455 330 E N 1.033 121.270 120.200 0.062 0.000 2.072 330 E HA 0.020 4.371 4.350 0.002 0.000 0.190 330 E C 2.303 178.936 176.600 0.054 0.000 0.982 330 E CA 0.574 57.005 56.400 0.052 0.000 0.803 330 E CB -0.245 29.477 29.700 0.037 0.000 0.755 330 E HN 0.441 nan 8.360 nan 0.000 0.453 331 L N 0.160 121.409 121.223 0.042 0.000 2.043 331 L HA -0.235 4.107 4.340 0.002 0.000 0.212 331 L C 2.739 179.662 176.870 0.087 0.000 1.075 331 L CA 1.278 56.146 54.840 0.046 0.000 0.752 331 L CB -0.389 41.683 42.059 0.021 0.000 0.891 331 L HN 0.201 nan 8.230 nan 0.000 0.432 332 M N -1.471 118.190 119.600 0.102 0.000 2.200 332 M HA -0.149 4.332 4.480 0.002 0.000 0.265 332 M C 2.304 178.759 176.300 0.257 0.000 1.066 332 M CA 1.076 56.491 55.300 0.191 0.000 1.127 332 M CB -0.238 32.394 32.600 0.053 0.000 1.379 332 M HN 0.052 nan 8.290 nan 0.000 0.420 333 V N -0.183 119.824 119.914 0.155 0.000 2.332 333 V HA -0.264 3.858 4.120 0.002 0.000 0.248 333 V C 2.372 178.522 176.094 0.094 0.000 1.055 333 V CA 2.039 64.413 62.300 0.123 0.000 1.038 333 V CB -0.640 31.232 31.823 0.082 0.000 0.651 333 V HN 0.434 nan 8.190 nan 0.000 0.450 334 S N -0.397 115.351 115.700 0.080 0.000 2.374 334 S HA -0.247 4.225 4.470 0.002 0.000 0.227 334 S C 1.812 176.442 174.600 0.050 0.000 1.037 334 S CA 1.977 60.210 58.200 0.054 0.000 1.024 334 S CB -0.384 62.843 63.200 0.046 0.000 0.861 334 S HN 0.527 nan 8.310 nan 0.000 0.456 335 M N 0.116 119.771 119.600 0.091 0.000 2.557 335 M HA 0.076 4.557 4.480 0.002 0.000 0.259 335 M C 1.535 177.803 176.300 -0.052 0.000 1.086 335 M CA 0.814 56.146 55.300 0.053 0.000 1.096 335 M CB -0.074 32.628 32.600 0.171 0.000 1.424 335 M HN 0.513 nan 8.290 nan 0.000 0.488 336 G N -0.641 108.152 108.800 -0.011 0.000 2.144 336 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 336 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 336 G C -0.236 174.609 174.900 -0.092 0.000 0.988 336 G CA -0.632 44.429 45.100 -0.066 0.000 0.659 336 G HN 0.401 nan 8.290 nan 0.000 0.522 337 Y N 1.459 121.767 120.300 0.014 0.000 2.299 337 Y HA 0.510 5.061 4.550 0.002 0.000 0.335 337 Y C 1.516 177.424 175.900 0.013 0.000 1.287 337 Y CA 0.612 58.721 58.100 0.015 0.000 1.424 337 Y CB 0.773 39.249 38.460 0.026 0.000 1.326 337 Y HN 0.273 nan 8.280 nan 0.000 0.567 338 T N -2.173 112.490 114.554 0.182 0.000 2.925 338 T HA 0.416 4.767 4.350 0.002 0.000 0.285 338 T C 0.801 175.548 174.700 0.080 0.000 1.021 338 T CA -1.014 61.147 62.100 0.100 0.000 1.042 338 T CB 1.592 70.497 68.868 0.062 0.000 1.037 338 T HN 0.642 nan 8.240 nan 0.000 0.481 339 R N 0.411 120.943 120.500 0.053 0.000 2.105 339 R HA -0.118 4.223 4.340 0.002 0.000 0.239 339 R C 2.080 178.382 176.300 0.004 0.000 1.135 339 R CA 1.816 57.933 56.100 0.028 0.000 0.967 339 R CB -0.276 30.041 30.300 0.028 0.000 0.861 339 R HN 0.709 nan 8.270 nan 0.000 0.442 340 E N 0.323 120.529 120.200 0.010 0.000 2.072 340 E HA -0.203 4.148 4.350 0.002 0.000 0.191 340 E C 1.838 178.430 176.600 -0.013 0.000 0.985 340 E CA 1.619 58.019 56.400 -0.001 0.000 0.801 340 E CB -0.088 29.617 29.700 0.007 0.000 0.750 340 E HN 0.557 nan 8.360 nan 0.000 0.452 341 E N 0.775 120.979 120.200 0.007 0.000 2.152 341 E HA -0.133 4.218 4.350 0.002 0.000 0.192 341 E C 2.033 178.606 176.600 -0.045 0.000 0.983 341 E CA 0.803 57.206 56.400 0.005 0.000 0.818 341 E CB -0.354 29.381 29.700 0.058 0.000 0.758 341 E HN 0.241 nan 8.360 nan 0.000 0.467 342 I N 1.462 121.994 120.570 -0.063 0.000 2.163 342 I HA -0.315 3.857 4.170 0.002 0.000 0.243 342 I C 3.008 178.988 176.117 -0.228 0.000 1.085 342 I CA 1.801 62.999 61.300 -0.168 0.000 1.347 342 I CB -0.403 37.504 38.000 -0.155 0.000 1.044 342 I HN 0.265 nan 8.210 nan 0.000 0.408 343 Q N 0.792 120.501 119.800 -0.152 0.000 2.046 343 Q HA -0.285 4.056 4.340 0.002 0.000 0.200 343 Q C 1.843 177.742 176.000 -0.168 0.000 0.975 343 Q CA 2.267 57.979 55.803 -0.152 0.000 0.836 343 Q CB -0.057 28.640 28.738 -0.069 0.000 0.896 343 Q HN 0.421 nan 8.270 nan 0.000 0.428 344 D N -0.546 119.785 120.400 -0.116 0.000 2.123 344 D HA -0.133 4.508 4.640 0.002 0.000 0.196 344 D C 1.881 178.095 176.300 -0.144 0.000 0.992 344 D CA 1.714 55.653 54.000 -0.102 0.000 0.833 344 D CB -0.021 40.745 40.800 -0.057 0.000 0.954 344 D HN 0.167 nan 8.370 nan 0.000 0.455 345 S N -0.728 114.874 115.700 -0.164 0.000 2.368 345 S HA -0.095 4.377 4.470 0.002 0.000 0.225 345 S C 2.012 176.423 174.600 -0.314 0.000 1.030 345 S CA 0.674 58.761 58.200 -0.189 0.000 0.999 345 S CB -0.176 62.924 63.200 -0.166 0.000 0.844 345 S HN 0.285 nan 8.310 nan 0.000 0.459 346 L N 0.613 121.551 121.223 -0.475 0.000 2.102 346 L HA 0.014 4.355 4.340 0.002 0.000 0.202 346 L C 2.336 178.664 176.870 -0.905 0.000 1.076 346 L CA 0.612 54.971 54.840 -0.802 0.000 0.761 346 L CB -0.599 40.789 42.059 -1.119 0.000 0.921 346 L HN 0.160 nan 8.230 nan 0.000 0.444 347 V N 0.328 119.858 119.914 -0.641 0.000 2.343 347 V HA -0.210 3.912 4.120 0.002 0.000 0.247 347 V C 2.447 178.444 176.094 -0.163 0.000 1.051 347 V CA 2.036 64.153 62.300 -0.305 0.000 1.036 347 V CB -1.219 30.543 31.823 -0.102 0.000 0.654 347 V HN 0.582 nan 8.190 nan 0.000 0.451 348 G N -1.386 107.320 108.800 -0.156 0.000 2.744 348 G HA2 -0.100 3.861 3.960 0.002 0.000 0.211 348 G HA3 -0.100 3.861 3.960 0.002 0.000 0.211 348 G C 0.638 175.499 174.900 -0.066 0.000 1.143 348 G CA 0.073 45.124 45.100 -0.081 0.000 0.788 348 G HN 0.489 nan 8.290 nan 0.000 0.534 349 Q N -0.765 118.947 119.800 -0.147 0.000 2.443 349 Q HA -0.195 4.146 4.340 0.002 0.000 0.337 349 Q C 1.284 177.298 176.000 0.023 0.000 1.401 349 Q CA 0.604 56.342 55.803 -0.109 0.000 0.943 349 Q CB -1.271 27.495 28.738 0.047 0.000 1.177 349 Q HN 0.622 nan 8.270 nan 0.000 0.394 350 R N -0.813 119.661 120.500 -0.043 0.000 2.200 350 R HA -0.020 4.322 4.340 0.002 0.000 0.208 350 R C 0.147 176.566 176.300 0.198 0.000 1.033 350 R CA 0.495 56.637 56.100 0.069 0.000 1.000 350 R CB 0.185 30.493 30.300 0.014 0.000 0.906 350 R HN 0.417 nan 8.270 nan 0.000 0.462 351 Y N 1.209 121.516 120.300 0.012 0.000 3.491 351 Y HA -0.305 4.246 4.550 0.002 0.000 0.215 351 Y C 0.241 176.182 175.900 0.068 0.000 1.219 351 Y CA 0.355 58.483 58.100 0.046 0.000 1.485 351 Y CB -2.332 36.154 38.460 0.044 0.000 1.450 351 Y HN 0.397 nan 8.280 nan 0.000 0.603 352 N N 0.310 119.082 118.700 0.121 0.000 2.566 352 N HA 0.156 4.897 4.740 0.002 0.000 0.299 352 N C 1.202 176.790 175.510 0.130 0.000 1.277 352 N CA 0.010 53.133 53.050 0.122 0.000 0.965 352 N CB 0.168 38.704 38.487 0.082 0.000 1.142 352 N HN 0.454 nan 8.380 nan 0.000 0.596 353 E N -0.688 119.602 120.200 0.149 0.000 2.110 353 E HA -0.146 4.205 4.350 0.002 0.000 0.193 353 E C 1.317 178.010 176.600 0.156 0.000 0.988 353 E CA 1.357 57.870 56.400 0.188 0.000 0.804 353 E CB -0.467 29.349 29.700 0.193 0.000 0.745 353 E HN 0.300 nan 8.360 nan 0.000 0.458 354 V N 1.790 121.767 119.914 0.105 0.000 2.307 354 V HA -0.285 3.836 4.120 0.002 0.000 0.245 354 V C 2.680 178.684 176.094 -0.150 0.000 1.045 354 V CA 2.195 64.452 62.300 -0.071 0.000 1.024 354 V CB -0.620 31.177 31.823 -0.042 0.000 0.651 354 V HN 0.319 nan 8.190 nan 0.000 0.449 355 M N 0.447 119.989 119.600 -0.098 0.000 2.117 355 M HA -0.127 4.354 4.480 0.002 0.000 0.262 355 M C 2.136 178.414 176.300 -0.037 0.000 1.065 355 M CA 2.193 57.415 55.300 -0.130 0.000 1.114 355 M CB -0.325 32.145 32.600 -0.217 0.000 1.361 355 M HN 0.297 nan 8.290 nan 0.000 0.408 356 A N -0.113 122.713 122.820 0.010 0.000 1.877 356 A HA -0.159 4.162 4.320 0.002 0.000 0.216 356 A C 2.115 179.630 177.584 -0.115 0.000 1.186 356 A CA 2.374 54.436 52.037 0.042 0.000 0.620 356 A CB -1.450 17.646 19.000 0.160 0.000 0.822 356 A HN 0.595 nan 8.150 nan 0.000 0.443 357 T N -1.534 112.953 114.554 -0.112 0.000 2.699 357 T HA -0.221 4.130 4.350 0.002 0.000 0.268 357 T C 1.779 176.403 174.700 -0.127 0.000 1.036 357 T CA 1.834 63.835 62.100 -0.166 0.000 1.147 357 T CB -0.477 68.345 68.868 -0.076 0.000 0.862 357 T HN 0.564 nan 8.240 nan 0.000 0.446 358 Y N 1.567 121.740 120.300 -0.210 0.000 2.145 358 Y HA -0.087 4.464 4.550 0.002 0.000 0.286 358 Y C 2.080 177.933 175.900 -0.078 0.000 1.145 358 Y CA 1.187 59.200 58.100 -0.145 0.000 1.148 358 Y CB -0.412 37.962 38.460 -0.143 0.000 0.981 358 Y HN 0.112 nan 8.280 nan 0.000 0.507 359 L N -0.504 120.787 121.223 0.113 0.000 2.017 359 L HA -0.266 4.075 4.340 0.002 0.000 0.208 359 L C 2.396 179.248 176.870 -0.030 0.000 1.073 359 L CA 1.371 56.279 54.840 0.114 0.000 0.745 359 L CB -0.698 41.521 42.059 0.267 0.000 0.894 359 L HN 0.286 nan 8.230 nan 0.000 0.432 360 L N -0.619 120.464 121.223 -0.234 0.000 2.201 360 L HA -0.195 4.146 4.340 0.002 0.000 0.212 360 L C 2.386 179.164 176.870 -0.154 0.000 1.105 360 L CA 0.846 55.469 54.840 -0.362 0.000 0.775 360 L CB -0.293 41.396 42.059 -0.617 0.000 0.913 360 L HN 0.281 nan 8.230 nan 0.000 0.440 361 L N -0.803 120.329 121.223 -0.152 0.000 2.291 361 L HA -0.070 4.271 4.340 0.002 0.000 0.214 361 L C 2.485 179.294 176.870 -0.103 0.000 1.120 361 L CA 0.891 55.660 54.840 -0.118 0.000 0.799 361 L CB -0.735 41.232 42.059 -0.153 0.000 0.925 361 L HN 0.278 nan 8.230 nan 0.000 0.446 362 G N -1.206 107.538 108.800 -0.095 0.000 2.395 362 G HA2 -0.222 3.739 3.960 0.002 0.000 0.214 362 G HA3 -0.222 3.739 3.960 0.002 0.000 0.214 362 G C 0.632 175.564 174.900 0.054 0.000 1.177 362 G CA -0.087 44.988 45.100 -0.041 0.000 0.794 362 G HN 0.107 nan 8.290 nan 0.000 0.532 363 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 363 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758