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 3pdx_1_A DATA FIRST_RESID 64 DATA SEQUENCE KVKPNPNKTV ISLSIGDPTV FGNLPTDPEV TQAMKDALDS GKYNGYAPSI DATA SEQUENCE GYLSSREEVA SYYHCPEAPL EAKDVILTSG cSQAIELCLA VLANPGQNIL DATA SEQUENCE IPRPGFSLYR TLAESMGIEV KLYNLLPEKS WEIDLKQLES LIDEKTACLV DATA SEQUENCE VNNPSNPCGS VFSKRHLQKI LAVAERQCVP ILADEIYGDM VFSDCKYEPM DATA SEQUENCE ATLSTNVPIL ScGGLAXRWL VPGWRLGWIL IHDRRDIFGN EIRDGLVKLS DATA SEQUENCE QRILGPCTIV QGALKSILQR TPQEFYQDTL SFLKSNADLC YGALSAIPGL DATA SEQUENCE QPVRPSGAMY LMVGIEMEHF PEFENDVEFT ERLIAEQSVH CLPATCFEYP DATA SEQUENCE NFFRVVITVP EVMMLEACSR IQEFCEQHY 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 64 K HA 0.000 nan 4.320 nan 0.000 0.191 64 K C 0.000 176.616 176.600 0.026 0.000 0.988 64 K CA 0.000 56.304 56.287 0.028 0.000 0.838 64 K CB 0.000 32.511 32.500 0.018 0.000 1.064 65 V N 3.552 123.477 119.914 0.018 0.000 2.763 65 V HA 0.117 4.240 4.120 0.005 0.000 0.306 65 V C 0.166 176.267 176.094 0.011 0.000 1.059 65 V CA -0.086 62.219 62.300 0.008 0.000 1.138 65 V CB 0.387 32.206 31.823 -0.006 0.000 0.940 65 V HN 0.371 nan 8.190 nan 0.000 0.489 66 K N 7.993 128.400 120.400 0.012 0.000 2.258 66 K HA 0.467 4.791 4.320 0.005 0.000 0.264 66 K C -2.443 174.156 176.600 -0.003 0.000 1.007 66 K CA -1.272 55.024 56.287 0.016 0.000 0.941 66 K CB 0.165 32.675 32.500 0.018 0.000 0.966 66 K HN 0.543 nan 8.250 nan 0.000 0.480 67 P HA -0.030 nan 4.420 nan 0.000 0.275 67 P C -0.933 176.361 177.300 -0.010 0.000 1.266 67 P CA -0.528 62.558 63.100 -0.023 0.000 0.793 67 P CB 0.317 32.020 31.700 0.006 0.000 1.074 68 N N 1.062 119.753 118.700 -0.016 0.000 2.429 68 N HA 0.022 4.766 4.740 0.005 0.000 0.271 68 N C -1.684 173.831 175.510 0.008 0.000 1.272 68 N CA -1.298 51.753 53.050 0.002 0.000 0.921 68 N CB -0.231 38.259 38.487 0.005 0.000 1.128 68 N HN 0.141 nan 8.380 nan 0.000 0.481 69 P HA 0.008 nan 4.420 nan 0.000 0.239 69 P C -0.504 176.806 177.300 0.017 0.000 1.184 69 P CA 0.946 64.056 63.100 0.017 0.000 0.760 69 P CB 0.127 31.837 31.700 0.016 0.000 0.884 70 N N -0.969 117.741 118.700 0.016 0.000 2.230 70 N HA 0.113 4.856 4.740 0.005 0.000 0.202 70 N C -0.035 175.484 175.510 0.016 0.000 1.119 70 N CA 0.069 53.129 53.050 0.016 0.000 0.851 70 N CB 0.282 38.779 38.487 0.016 0.000 0.990 70 N HN 0.027 nan 8.380 nan 0.000 0.497 71 K N -0.024 120.385 120.400 0.015 0.000 2.501 71 K HA 0.281 4.605 4.320 0.005 0.000 0.252 71 K C -1.076 175.535 176.600 0.017 0.000 0.934 71 K CA -0.580 55.715 56.287 0.014 0.000 0.797 71 K CB 2.026 34.532 32.500 0.009 0.000 1.270 71 K HN -0.124 nan 8.250 nan 0.000 0.431 72 T N 1.794 116.360 114.554 0.019 0.000 2.792 72 T HA -0.041 4.312 4.350 0.005 0.000 0.286 72 T C 0.164 174.885 174.700 0.036 0.000 0.970 72 T CA 0.034 62.151 62.100 0.028 0.000 1.187 72 T CB 0.227 69.108 68.868 0.023 0.000 0.915 72 T HN 0.318 nan 8.240 nan 0.000 0.529 73 V N 6.832 126.780 119.914 0.058 0.000 2.540 73 V HA 0.184 4.308 4.120 0.005 0.000 0.297 73 V C -0.211 175.950 176.094 0.112 0.000 1.024 73 V CA -0.180 62.175 62.300 0.091 0.000 1.105 73 V CB -0.173 31.733 31.823 0.138 0.000 0.938 73 V HN 0.609 nan 8.190 nan 0.000 0.482 74 I N 6.384 127.020 120.570 0.111 0.000 2.382 74 I HA 0.309 4.482 4.170 0.005 0.000 0.286 74 I C 0.202 176.428 176.117 0.182 0.000 1.002 74 I CA -0.001 61.361 61.300 0.103 0.000 1.135 74 I CB 1.016 39.032 38.000 0.027 0.000 1.288 74 I HN 0.631 nan 8.210 nan 0.000 0.448 75 S N 6.834 122.664 115.700 0.217 0.000 2.404 75 S HA 0.483 4.956 4.470 0.005 0.000 0.309 75 S C 0.717 175.448 174.600 0.219 0.000 1.076 75 S CA -0.452 57.880 58.200 0.220 0.000 1.095 75 S CB 0.243 63.510 63.200 0.112 0.000 0.972 75 S HN 0.573 nan 8.310 nan 0.000 0.484 76 L N 4.158 125.497 121.223 0.194 0.000 2.640 76 L HA 0.166 4.510 4.340 0.005 0.000 0.230 76 L C 1.707 178.697 176.870 0.200 0.000 1.123 76 L CA 0.085 55.031 54.840 0.176 0.000 0.900 76 L CB 0.152 42.294 42.059 0.138 0.000 1.146 76 L HN 0.730 nan 8.230 nan 0.000 0.484 77 S N -1.167 114.648 115.700 0.192 0.000 2.506 77 S HA 0.161 4.634 4.470 0.005 0.000 0.219 77 S C 0.509 175.219 174.600 0.184 0.000 1.031 77 S CA -0.279 58.036 58.200 0.192 0.000 0.911 77 S CB 0.256 63.557 63.200 0.168 0.000 0.812 77 S HN 0.099 nan 8.310 nan 0.000 0.497 78 I N 3.044 123.704 120.570 0.151 0.000 2.395 78 I HA 0.570 4.743 4.170 0.005 0.000 0.289 78 I C 1.238 177.460 176.117 0.175 0.000 1.023 78 I CA -0.366 61.010 61.300 0.127 0.000 1.350 78 I CB 1.267 39.292 38.000 0.042 0.000 1.409 78 I HN 0.209 nan 8.210 nan 0.000 0.507 79 G N 4.795 113.722 108.800 0.212 0.000 2.985 79 G HA2 -0.087 3.876 3.960 0.005 0.000 0.209 79 G HA3 -0.087 3.876 3.960 0.005 0.000 0.209 79 G C 0.422 175.413 174.900 0.151 0.000 1.165 79 G CA -0.089 45.177 45.100 0.276 0.000 0.776 79 G HN 0.617 nan 8.290 nan 0.000 0.541 80 D N 1.448 121.896 120.400 0.080 0.000 2.348 80 D HA 0.107 4.751 4.640 0.005 0.000 0.259 80 D C -0.677 175.622 176.300 -0.002 0.000 1.296 80 D CA -2.203 51.807 54.000 0.016 0.000 0.931 80 D CB 1.652 42.433 40.800 -0.032 0.000 1.067 80 D HN 0.100 nan 8.370 nan 0.000 0.503 81 P HA -0.134 nan 4.420 nan 0.000 0.219 81 P C 0.808 178.105 177.300 -0.004 0.000 1.146 81 P CA 1.071 64.183 63.100 0.020 0.000 0.808 81 P CB -0.093 31.608 31.700 0.002 0.000 0.779 82 T N -4.027 110.494 114.554 -0.054 0.000 3.244 82 T HA 0.212 4.566 4.350 0.005 0.000 0.254 82 T C 1.470 176.090 174.700 -0.133 0.000 1.024 82 T CA -0.278 61.779 62.100 -0.072 0.000 0.920 82 T CB -0.805 68.016 68.868 -0.079 0.000 1.042 82 T HN -0.179 nan 8.240 nan 0.000 0.572 83 V N 0.626 120.394 119.914 -0.245 0.000 2.255 83 V HA 0.020 4.143 4.120 0.005 0.000 0.243 83 V C 1.752 177.512 176.094 -0.556 0.000 1.038 83 V CA 1.566 63.558 62.300 -0.513 0.000 1.008 83 V CB -0.654 30.671 31.823 -0.831 0.000 0.645 83 V HN 0.639 nan 8.190 nan 0.000 0.449 84 F N 0.856 120.804 119.950 -0.003 0.000 2.692 84 F HA 0.497 5.027 4.527 0.006 0.000 0.303 84 F C 1.699 177.485 175.800 -0.023 0.000 1.114 84 F CA 0.341 58.337 58.000 -0.007 0.000 1.361 84 F CB -0.995 38.006 39.000 0.002 0.000 1.063 84 F HN 0.231 nan 8.300 nan 0.000 0.550 85 G N 2.218 111.051 108.800 0.054 0.000 2.390 85 G HA2 -0.376 3.588 3.960 0.005 0.000 0.299 85 G HA3 -0.376 3.588 3.960 0.005 0.000 0.299 85 G C 0.819 175.724 174.900 0.008 0.000 1.002 85 G CA 0.785 45.895 45.100 0.017 0.000 0.979 85 G HN 0.612 nan 8.290 nan 0.000 0.513 86 N N -0.796 117.905 118.700 0.002 0.000 2.236 86 N HA 0.078 4.822 4.740 0.005 0.000 0.196 86 N C 0.987 176.371 175.510 -0.210 0.000 1.114 86 N CA -0.009 52.972 53.050 -0.115 0.000 0.859 86 N CB 0.365 38.761 38.487 -0.152 0.000 0.982 86 N HN 0.462 nan 8.380 nan 0.000 0.493 87 L N 2.010 123.163 121.223 -0.116 0.000 2.999 87 L HA 0.422 4.765 4.340 0.005 0.000 0.263 87 L C -2.452 174.398 176.870 -0.034 0.000 1.320 87 L CA -1.339 53.437 54.840 -0.107 0.000 0.913 87 L CB 0.766 42.781 42.059 -0.072 0.000 1.296 87 L HN -0.130 nan 8.230 nan 0.000 0.546 88 P HA 0.104 nan 4.420 nan 0.000 0.276 88 P C 0.082 177.435 177.300 0.088 0.000 1.252 88 P CA -0.071 63.036 63.100 0.011 0.000 0.802 88 P CB 1.180 32.883 31.700 0.005 0.000 1.035 89 T N -0.214 114.378 114.554 0.063 0.000 2.882 89 T HA 0.064 4.417 4.350 0.005 0.000 0.287 89 T C 0.071 174.751 174.700 -0.034 0.000 1.014 89 T CA -0.498 61.654 62.100 0.086 0.000 1.049 89 T CB -0.127 68.708 68.868 -0.056 0.000 1.001 89 T HN 0.375 nan 8.240 nan 0.000 0.525 90 D N 2.374 122.549 120.400 -0.375 0.000 2.455 90 D HA 0.080 4.724 4.640 0.005 0.000 0.241 90 D C -1.652 174.539 176.300 -0.182 0.000 1.138 90 D CA -1.416 52.368 54.000 -0.359 0.000 0.877 90 D CB 1.416 41.743 40.800 -0.789 0.000 1.187 90 D HN 0.321 nan 8.370 nan 0.000 0.451 91 P HA -0.050 nan 4.420 nan 0.000 0.236 91 P C 0.551 177.824 177.300 -0.045 0.000 1.172 91 P CA 0.478 63.555 63.100 -0.039 0.000 0.759 91 P CB 0.375 32.062 31.700 -0.020 0.000 0.843 92 E N -0.901 119.246 120.200 -0.089 0.000 2.230 92 E HA -0.042 4.312 4.350 0.005 0.000 0.192 92 E C 1.905 178.476 176.600 -0.049 0.000 0.987 92 E CA 0.445 56.805 56.400 -0.067 0.000 0.841 92 E CB -0.979 28.673 29.700 -0.081 0.000 0.783 92 E HN 0.015 nan 8.360 nan 0.000 0.481 93 V N 0.441 120.317 119.914 -0.063 0.000 2.283 93 V HA -0.224 3.899 4.120 0.005 0.000 0.243 93 V C 2.070 178.231 176.094 0.112 0.000 1.039 93 V CA 2.165 64.478 62.300 0.022 0.000 1.016 93 V CB -0.745 31.088 31.823 0.016 0.000 0.650 93 V HN 0.291 nan 8.190 nan 0.000 0.449 94 T N -0.713 113.914 114.554 0.122 0.000 2.759 94 T HA -0.293 4.061 4.350 0.005 0.000 0.269 94 T C 1.886 176.607 174.700 0.036 0.000 1.042 94 T CA 1.854 64.034 62.100 0.133 0.000 1.140 94 T CB -0.233 68.699 68.868 0.108 0.000 0.864 94 T HN 0.360 nan 8.240 nan 0.000 0.455 95 Q N 1.315 121.122 119.800 0.012 0.000 2.016 95 Q HA 0.116 4.459 4.340 0.005 0.000 0.200 95 Q C 2.464 178.452 176.000 -0.021 0.000 0.978 95 Q CA 1.765 57.563 55.803 -0.007 0.000 0.833 95 Q CB -0.883 27.849 28.738 -0.010 0.000 0.895 95 Q HN 0.489 nan 8.270 nan 0.000 0.427 96 A N 0.402 123.209 122.820 -0.023 0.000 1.917 96 A HA -0.250 4.074 4.320 0.005 0.000 0.219 96 A C 2.053 179.595 177.584 -0.070 0.000 1.182 96 A CA 2.053 54.065 52.037 -0.041 0.000 0.633 96 A CB -0.672 18.300 19.000 -0.046 0.000 0.819 96 A HN 0.454 nan 8.150 nan 0.000 0.448 97 M N -0.573 118.972 119.600 -0.092 0.000 2.073 97 M HA -0.200 4.283 4.480 0.005 0.000 0.258 97 M C 2.098 178.330 176.300 -0.112 0.000 1.070 97 M CA 2.083 57.288 55.300 -0.158 0.000 1.103 97 M CB -1.158 31.280 32.600 -0.269 0.000 1.321 97 M HN 0.419 nan 8.290 nan 0.000 0.405 98 K N 0.105 120.458 120.400 -0.078 0.000 2.026 98 K HA -0.160 4.163 4.320 0.005 0.000 0.208 98 K C 1.679 178.261 176.600 -0.030 0.000 1.048 98 K CA 1.378 57.634 56.287 -0.052 0.000 0.929 98 K CB -0.202 32.277 32.500 -0.035 0.000 0.713 98 K HN 0.308 nan 8.250 nan 0.000 0.439 99 D N 0.715 121.101 120.400 -0.023 0.000 2.106 99 D HA -0.196 4.447 4.640 0.005 0.000 0.191 99 D C 1.886 178.197 176.300 0.018 0.000 0.997 99 D CA 1.634 55.631 54.000 -0.005 0.000 0.834 99 D CB -0.215 40.581 40.800 -0.006 0.000 0.956 99 D HN 0.240 nan 8.370 nan 0.000 0.448 100 A N 0.646 123.469 122.820 0.004 0.000 1.933 100 A HA -0.115 4.209 4.320 0.005 0.000 0.218 100 A C 2.449 180.101 177.584 0.114 0.000 1.175 100 A CA 0.832 52.904 52.037 0.058 0.000 0.628 100 A CB -0.741 18.186 19.000 -0.122 0.000 0.814 100 A HN 0.181 nan 8.150 nan 0.000 0.444 101 L N -0.669 120.566 121.223 0.019 0.000 2.017 101 L HA -0.186 4.158 4.340 0.005 0.000 0.208 101 L C 2.180 179.062 176.870 0.019 0.000 1.073 101 L CA 1.522 56.369 54.840 0.012 0.000 0.745 101 L CB -0.444 41.594 42.059 -0.034 0.000 0.894 101 L HN 0.318 nan 8.230 nan 0.000 0.432 102 D N -0.687 119.718 120.400 0.009 0.000 2.144 102 D HA -0.157 4.486 4.640 0.005 0.000 0.199 102 D C 2.349 178.647 176.300 -0.004 0.000 0.984 102 D CA 1.670 55.668 54.000 -0.002 0.000 0.834 102 D CB 0.031 40.827 40.800 -0.006 0.000 0.955 102 D HN 0.343 nan 8.370 nan 0.000 0.465 103 S N -0.326 115.380 115.700 0.011 0.000 2.447 103 S HA 0.000 4.473 4.470 0.005 0.000 0.233 103 S C 1.843 176.409 174.600 -0.056 0.000 1.006 103 S CA 1.146 59.333 58.200 -0.022 0.000 0.957 103 S CB -0.415 62.776 63.200 -0.016 0.000 0.773 103 S HN 0.303 nan 8.310 nan 0.000 0.507 104 G N 1.574 110.360 108.800 -0.024 0.000 2.321 104 G HA2 -0.322 3.642 3.960 0.005 0.000 0.287 104 G HA3 -0.322 3.642 3.960 0.005 0.000 0.287 104 G C 0.743 175.569 174.900 -0.123 0.000 1.018 104 G CA 0.685 45.759 45.100 -0.043 0.000 0.855 104 G HN 0.486 nan 8.290 nan 0.000 0.507 105 K N -0.689 119.551 120.400 -0.267 0.000 2.426 105 K HA 0.229 4.552 4.320 0.005 0.000 0.193 105 K C 0.663 176.890 176.600 -0.622 0.000 1.028 105 K CA 0.187 56.140 56.287 -0.556 0.000 1.047 105 K CB -0.031 31.974 32.500 -0.824 0.000 0.821 105 K HN 0.537 nan 8.250 nan 0.000 0.513 106 Y N -0.509 119.769 120.300 -0.037 0.000 2.716 106 Y HA 0.265 4.818 4.550 0.005 0.000 0.260 106 Y C 0.462 176.405 175.900 0.072 0.000 1.141 106 Y CA -0.484 57.641 58.100 0.042 0.000 1.168 106 Y CB 0.226 38.714 38.460 0.047 0.000 1.189 106 Y HN -0.024 nan 8.280 nan 0.000 0.549 107 N N -0.134 118.628 118.700 0.103 0.000 2.373 107 N HA 0.095 4.838 4.740 0.005 0.000 0.181 107 N C 1.127 176.620 175.510 -0.029 0.000 1.082 107 N CA 0.551 53.620 53.050 0.032 0.000 0.885 107 N CB 0.387 38.867 38.487 -0.013 0.000 0.977 107 N HN 0.373 nan 8.380 nan 0.000 0.462 108 G N -1.089 107.710 108.800 -0.001 0.000 2.557 108 G HA2 0.329 4.293 3.960 0.005 0.000 0.302 108 G HA3 0.329 4.293 3.960 0.005 0.000 0.302 108 G C -0.933 173.958 174.900 -0.015 0.000 1.311 108 G CA -0.437 44.615 45.100 -0.080 0.000 1.030 108 G HN -0.034 nan 8.290 nan 0.000 0.509 109 Y N -0.160 120.174 120.300 0.057 0.000 2.497 109 Y HA 0.397 4.950 4.550 0.006 0.000 0.334 109 Y C 1.017 176.946 175.900 0.047 0.000 1.199 109 Y CA 0.455 58.572 58.100 0.028 0.000 1.425 109 Y CB 0.789 39.258 38.460 0.014 0.000 1.291 109 Y HN 0.592 nan 8.280 nan 0.000 0.562 110 A N 4.504 127.410 122.820 0.144 0.000 2.344 110 A HA 0.780 5.103 4.320 0.005 0.000 0.307 110 A C -2.598 174.983 177.584 -0.004 0.000 1.151 110 A CA -2.059 49.966 52.037 -0.020 0.000 0.842 110 A CB 0.336 18.991 19.000 -0.575 0.000 1.350 110 A HN 0.538 nan 8.150 nan 0.000 0.459 111 P HA 0.086 nan 4.420 nan 0.000 0.266 111 P C 1.036 178.309 177.300 -0.046 0.000 1.195 111 P CA 0.548 63.641 63.100 -0.012 0.000 0.768 111 P CB 0.755 32.462 31.700 0.012 0.000 0.838 112 S N 2.991 118.666 115.700 -0.041 0.000 2.392 112 S HA -0.262 4.212 4.470 0.005 0.000 0.232 112 S C 1.669 176.249 174.600 -0.033 0.000 1.041 112 S CA 1.777 59.953 58.200 -0.040 0.000 1.026 112 S CB -1.371 61.806 63.200 -0.038 0.000 0.845 112 S HN 0.652 nan 8.310 nan 0.000 0.465 113 I N -1.213 119.343 120.570 -0.023 0.000 2.928 113 I HA 0.443 4.616 4.170 0.005 0.000 0.266 113 I C 1.083 177.195 176.117 -0.009 0.000 1.234 113 I CA 0.372 61.667 61.300 -0.009 0.000 1.483 113 I CB -0.836 37.163 38.000 -0.002 0.000 1.097 113 I HN 0.567 nan 8.210 nan 0.000 0.455 114 G N -0.009 108.766 108.800 -0.041 0.000 2.423 114 G HA2 -0.105 3.858 3.960 0.005 0.000 0.684 114 G HA3 -0.105 3.858 3.960 0.005 0.000 0.684 114 G C -1.044 173.838 174.900 -0.031 0.000 1.309 114 G CA -0.814 44.237 45.100 -0.083 0.000 0.950 114 G HN 0.139 nan 8.290 nan 0.000 0.587 115 Y N 0.121 120.450 120.300 0.049 0.000 2.597 115 Y HA 0.257 4.812 4.550 0.007 0.000 0.336 115 Y C 2.026 177.948 175.900 0.036 0.000 1.216 115 Y CA 0.369 58.501 58.100 0.054 0.000 1.463 115 Y CB 0.722 39.225 38.460 0.072 0.000 1.303 115 Y HN 0.749 nan 8.280 nan 0.000 0.576 116 L N 1.539 122.900 121.223 0.231 0.000 1.978 116 L HA -0.276 4.067 4.340 0.005 0.000 0.218 116 L C 2.253 179.183 176.870 0.099 0.000 1.075 116 L CA 2.593 57.504 54.840 0.118 0.000 0.767 116 L CB -1.035 41.073 42.059 0.082 0.000 0.890 116 L HN 0.698 nan 8.230 nan 0.000 0.434 117 S N -1.416 114.346 115.700 0.102 0.000 2.357 117 S HA -0.148 4.325 4.470 0.005 0.000 0.221 117 S C 2.009 176.646 174.600 0.061 0.000 1.031 117 S CA 1.299 59.531 58.200 0.054 0.000 0.982 117 S CB -0.379 62.834 63.200 0.022 0.000 0.853 117 S HN 0.681 nan 8.310 nan 0.000 0.458 118 S N 1.534 117.307 115.700 0.123 0.000 2.359 118 S HA -0.125 4.349 4.470 0.005 0.000 0.223 118 S C 1.940 176.568 174.600 0.047 0.000 1.039 118 S CA 1.305 59.562 58.200 0.096 0.000 1.042 118 S CB -0.373 62.941 63.200 0.189 0.000 0.915 118 S HN 0.487 nan 8.310 nan 0.000 0.439 119 R N 0.993 121.534 120.500 0.069 0.000 2.091 119 R HA -0.077 4.266 4.340 0.005 0.000 0.238 119 R C 2.413 178.711 176.300 -0.005 0.000 1.136 119 R CA 1.356 57.472 56.100 0.028 0.000 0.959 119 R CB -0.349 29.974 30.300 0.039 0.000 0.856 119 R HN 0.523 nan 8.270 nan 0.000 0.437 120 E N 0.285 120.490 120.200 0.007 0.000 2.114 120 E HA -0.229 4.124 4.350 0.005 0.000 0.199 120 E C 1.881 178.468 176.600 -0.022 0.000 1.008 120 E CA 1.198 57.594 56.400 -0.008 0.000 0.810 120 E CB 0.033 29.734 29.700 0.001 0.000 0.739 120 E HN 0.331 nan 8.360 nan 0.000 0.456 121 E N 0.074 120.259 120.200 -0.024 0.000 2.230 121 E HA -0.052 4.301 4.350 0.005 0.000 0.192 121 E C 2.114 178.681 176.600 -0.056 0.000 0.987 121 E CA 0.208 56.590 56.400 -0.031 0.000 0.841 121 E CB 0.224 29.906 29.700 -0.030 0.000 0.783 121 E HN 0.079 nan 8.360 nan 0.000 0.481 122 V N 1.063 120.906 119.914 -0.119 0.000 2.591 122 V HA -0.119 4.004 4.120 0.005 0.000 0.249 122 V C 2.230 178.276 176.094 -0.081 0.000 1.053 122 V CA 1.479 63.639 62.300 -0.234 0.000 1.068 122 V CB -0.247 31.255 31.823 -0.535 0.000 0.689 122 V HN 0.208 nan 8.190 nan 0.000 0.462 123 A N -1.085 121.703 122.820 -0.053 0.000 1.908 123 A HA -0.239 4.084 4.320 0.005 0.000 0.218 123 A C 2.533 180.152 177.584 0.058 0.000 1.181 123 A CA 2.388 54.430 52.037 0.008 0.000 0.627 123 A CB -0.870 18.118 19.000 -0.020 0.000 0.818 123 A HN 0.511 nan 8.150 nan 0.000 0.445 124 S N -2.091 113.622 115.700 0.022 0.000 2.348 124 S HA -0.196 4.277 4.470 0.005 0.000 0.221 124 S C 1.861 176.499 174.600 0.063 0.000 1.033 124 S CA 1.519 59.736 58.200 0.029 0.000 1.010 124 S CB -0.559 62.645 63.200 0.007 0.000 0.891 124 S HN 0.640 nan 8.310 nan 0.000 0.442 125 Y N 0.477 120.704 120.300 -0.122 0.000 2.241 125 Y HA -0.153 4.400 4.550 0.005 0.000 0.286 125 Y C 0.489 176.175 175.900 -0.357 0.000 1.166 125 Y CA 1.625 59.562 58.100 -0.272 0.000 1.203 125 Y CB -0.096 38.109 38.460 -0.424 0.000 0.977 125 Y HN 0.376 nan 8.280 nan 0.000 0.529 126 Y N -0.555 119.818 120.300 0.121 0.000 2.764 126 Y HA 0.231 4.785 4.550 0.007 0.000 0.350 126 Y C -0.534 175.451 175.900 0.141 0.000 0.982 126 Y CA -0.680 57.488 58.100 0.114 0.000 1.431 126 Y CB -0.352 38.203 38.460 0.158 0.000 1.326 126 Y HN 0.047 nan 8.280 nan 0.000 0.550 127 H N 0.162 119.284 119.070 0.087 0.000 2.495 127 H HA 0.742 5.301 4.556 0.005 0.000 0.348 127 H C -0.940 174.413 175.328 0.041 0.000 1.113 127 H CA -1.300 54.794 56.048 0.077 0.000 1.195 127 H CB 1.111 30.900 29.762 0.046 0.000 1.521 127 H HN 0.282 nan 8.280 nan 0.000 0.509 128 C N 4.323 123.301 119.300 -0.536 0.000 3.241 128 C HA 0.331 4.794 4.460 0.005 0.000 0.348 128 C C -2.121 172.683 174.990 -0.310 0.000 1.180 128 C CA -1.247 57.496 59.018 -0.459 0.000 1.273 128 C CB 1.468 29.098 27.740 -0.183 0.000 1.620 128 C HN 0.615 nan 8.230 nan 0.000 0.510 129 P HA -0.145 nan 4.420 nan 0.000 0.216 129 P C 1.055 178.334 177.300 -0.035 0.000 1.150 129 P CA 2.016 65.067 63.100 -0.082 0.000 0.843 129 P CB 0.380 32.049 31.700 -0.052 0.000 0.787 130 E N 0.710 120.881 120.200 -0.049 0.000 2.031 130 E HA -0.029 4.325 4.350 0.005 0.000 0.193 130 E C 1.338 177.928 176.600 -0.016 0.000 0.994 130 E CA 1.446 57.827 56.400 -0.031 0.000 0.800 130 E CB -0.748 28.925 29.700 -0.044 0.000 0.752 130 E HN 0.200 nan 8.360 nan 0.000 0.447 131 A N 1.624 124.432 122.820 -0.020 0.000 3.047 131 A HA 0.304 4.628 4.320 0.005 0.000 0.337 131 A C -2.481 175.180 177.584 0.127 0.000 1.143 131 A CA -1.522 50.527 52.037 0.020 0.000 0.905 131 A CB -0.034 18.905 19.000 -0.102 0.000 1.088 131 A HN -0.034 nan 8.150 nan 0.000 0.488 132 P HA 0.247 nan 4.420 nan 0.000 0.276 132 P C -0.556 176.917 177.300 0.288 0.000 1.253 132 P CA 0.289 63.525 63.100 0.228 0.000 0.766 132 P CB 1.069 32.882 31.700 0.189 0.000 0.845 133 L N 3.075 124.524 121.223 0.375 0.000 2.334 133 L HA 0.484 4.828 4.340 0.005 0.000 0.276 133 L C 0.632 177.556 176.870 0.090 0.000 1.014 133 L CA -0.618 54.345 54.840 0.205 0.000 0.815 133 L CB 2.015 44.201 42.059 0.211 0.000 1.268 133 L HN 0.401 nan 8.230 nan 0.000 0.428 134 E N 0.708 120.921 120.200 0.021 0.000 2.336 134 E HA 0.434 4.788 4.350 0.005 0.000 0.267 134 E C 0.350 176.933 176.600 -0.028 0.000 0.906 134 E CA -0.319 56.066 56.400 -0.024 0.000 0.781 134 E CB 2.161 31.852 29.700 -0.014 0.000 1.261 134 E HN 0.682 nan 8.360 nan 0.000 0.436 135 A N 2.770 125.570 122.820 -0.033 0.000 2.009 135 A HA -0.282 4.041 4.320 0.005 0.000 0.222 135 A C 1.639 179.212 177.584 -0.018 0.000 1.175 135 A CA 2.413 54.436 52.037 -0.023 0.000 0.651 135 A CB -0.600 18.390 19.000 -0.017 0.000 0.815 135 A HN 0.595 nan 8.150 nan 0.000 0.459 136 K N -0.956 119.432 120.400 -0.020 0.000 2.379 136 K HA 0.081 4.404 4.320 0.005 0.000 0.194 136 K C 0.202 176.780 176.600 -0.036 0.000 1.031 136 K CA 0.902 57.177 56.287 -0.020 0.000 1.037 136 K CB 0.112 32.603 32.500 -0.014 0.000 0.824 136 K HN 0.377 nan 8.250 nan 0.000 0.516 137 D N 1.443 121.812 120.400 -0.052 0.000 2.328 137 D HA 0.023 4.667 4.640 0.005 0.000 0.221 137 D C -0.239 176.003 176.300 -0.096 0.000 1.072 137 D CA 0.088 54.033 54.000 -0.093 0.000 0.850 137 D CB 0.555 41.280 40.800 -0.125 0.000 0.922 137 D HN -0.007 nan 8.370 nan 0.000 0.516 138 V N 2.031 121.913 119.914 -0.053 0.000 2.407 138 V HA 0.330 4.454 4.120 0.005 0.000 0.278 138 V C 0.240 176.340 176.094 0.010 0.000 1.037 138 V CA -0.498 61.790 62.300 -0.021 0.000 0.900 138 V CB 1.819 33.626 31.823 -0.026 0.000 0.983 138 V HN -0.042 nan 8.190 nan 0.000 0.459 139 I N 5.522 126.119 120.570 0.046 0.000 2.498 139 I HA 0.458 4.632 4.170 0.005 0.000 0.290 139 I C -0.703 175.487 176.117 0.120 0.000 1.032 139 I CA -0.543 60.791 61.300 0.056 0.000 1.073 139 I CB 2.111 40.126 38.000 0.025 0.000 1.251 139 I HN 0.351 nan 8.210 nan 0.000 0.426 140 L N 5.771 127.054 121.223 0.100 0.000 2.282 140 L HA 0.604 4.947 4.340 0.005 0.000 0.288 140 L C -0.053 176.851 176.870 0.057 0.000 1.033 140 L CA -0.338 54.579 54.840 0.128 0.000 0.807 140 L CB 1.553 43.681 42.059 0.114 0.000 1.209 140 L HN 0.645 nan 8.230 nan 0.000 0.423 141 T N -1.945 112.635 114.554 0.043 0.000 2.903 141 T HA 0.272 4.626 4.350 0.005 0.000 0.299 141 T C 0.142 174.827 174.700 -0.024 0.000 1.093 141 T CA -0.820 61.281 62.100 0.002 0.000 1.002 141 T CB 1.748 70.614 68.868 -0.003 0.000 1.127 141 T HN 0.467 nan 8.240 nan 0.000 0.488 142 S N 0.820 116.507 115.700 -0.023 0.000 4.117 142 S HA 0.529 5.003 4.470 0.005 0.000 0.191 142 S C 1.057 175.633 174.600 -0.039 0.000 1.308 142 S CA -0.028 58.157 58.200 -0.025 0.000 0.906 142 S CB -1.676 61.517 63.200 -0.012 0.000 1.565 142 S HN 2.114 nan 8.310 nan 0.000 0.439 143 G N 0.184 108.935 108.800 -0.081 0.000 2.603 143 G HA2 -0.207 3.756 3.960 0.005 0.000 0.686 143 G HA3 -0.207 3.756 3.960 0.005 0.000 0.686 143 G C 0.525 175.359 174.900 -0.110 0.000 1.286 143 G CA -0.500 44.535 45.100 -0.108 0.000 0.871 143 G HN 0.933 nan 8.290 nan 0.000 0.568 144 c N -0.051 118.478 118.600 -0.118 0.000 2.464 144 c HA 0.195 4.768 4.570 0.005 0.000 0.278 144 c C 3.082 177.168 174.090 -0.007 0.000 1.375 144 c CA 1.991 58.271 56.329 -0.081 0.000 1.761 144 c CB -1.654 40.792 42.510 -0.106 0.000 1.944 144 c HN 0.860 nan 8.230 nan 0.000 0.509 145 S N 0.419 116.123 115.700 0.006 0.000 2.372 145 S HA -0.310 4.163 4.470 0.005 0.000 0.227 145 S C 1.794 176.404 174.600 0.018 0.000 1.044 145 S CA 1.908 60.123 58.200 0.025 0.000 1.050 145 S CB -0.486 62.725 63.200 0.017 0.000 0.901 145 S HN 0.757 nan 8.310 nan 0.000 0.447 146 Q N 0.384 120.186 119.800 0.003 0.000 2.079 146 Q HA 0.009 4.352 4.340 0.005 0.000 0.200 146 Q C 2.493 178.502 176.000 0.015 0.000 0.974 146 Q CA 1.194 57.000 55.803 0.006 0.000 0.840 146 Q CB -0.362 28.374 28.738 -0.004 0.000 0.898 146 Q HN 0.619 nan 8.270 nan 0.000 0.430 147 A N 0.206 123.028 122.820 0.004 0.000 2.131 147 A HA -0.150 4.174 4.320 0.005 0.000 0.220 147 A C 1.776 179.393 177.584 0.053 0.000 1.158 147 A CA 1.073 53.119 52.037 0.016 0.000 0.665 147 A CB -0.353 18.636 19.000 -0.018 0.000 0.795 147 A HN 0.322 nan 8.150 nan 0.000 0.460 148 I N -2.109 118.504 120.570 0.071 0.000 2.729 148 I HA -0.038 4.136 4.170 0.005 0.000 0.256 148 I C 2.436 178.608 176.117 0.092 0.000 1.115 148 I CA 0.437 61.807 61.300 0.116 0.000 1.446 148 I CB -0.205 37.893 38.000 0.162 0.000 1.176 148 I HN 0.236 nan 8.210 nan 0.000 0.446 149 E N 1.532 121.770 120.200 0.063 0.000 2.049 149 E HA -0.237 4.116 4.350 0.005 0.000 0.198 149 E C 2.275 178.900 176.600 0.043 0.000 1.007 149 E CA 1.805 58.232 56.400 0.046 0.000 0.809 149 E CB -0.172 29.544 29.700 0.027 0.000 0.749 149 E HN 0.410 nan 8.360 nan 0.000 0.450 150 L N -0.325 120.920 121.223 0.036 0.000 2.044 150 L HA -0.179 4.165 4.340 0.005 0.000 0.205 150 L C 2.935 179.830 176.870 0.041 0.000 1.075 150 L CA 0.841 55.699 54.840 0.031 0.000 0.747 150 L CB -0.401 41.670 42.059 0.020 0.000 0.903 150 L HN 0.222 nan 8.230 nan 0.000 0.435 151 C N -0.195 119.137 119.300 0.053 0.000 2.409 151 C HA -0.114 4.349 4.460 0.005 0.000 0.284 151 C C 2.666 177.703 174.990 0.079 0.000 1.354 151 C CA 0.638 59.695 59.018 0.064 0.000 1.787 151 C CB -0.792 26.996 27.740 0.080 0.000 1.900 151 C HN 0.383 nan 8.230 nan 0.000 0.520 152 L N 0.119 121.388 121.223 0.078 0.000 2.071 152 L HA 0.018 4.361 4.340 0.005 0.000 0.201 152 L C 2.936 179.843 176.870 0.061 0.000 1.076 152 L CA 1.345 56.231 54.840 0.076 0.000 0.755 152 L CB -1.203 40.905 42.059 0.081 0.000 0.915 152 L HN 0.220 nan 8.230 nan 0.000 0.445 153 A N -0.235 122.614 122.820 0.049 0.000 1.971 153 A HA -0.257 4.066 4.320 0.005 0.000 0.222 153 A C 2.347 179.955 177.584 0.041 0.000 1.182 153 A CA 2.316 54.377 52.037 0.039 0.000 0.649 153 A CB -1.058 17.960 19.000 0.029 0.000 0.818 153 A HN 0.266 nan 8.150 nan 0.000 0.458 154 V N -0.668 119.274 119.914 0.046 0.000 2.667 154 V HA -0.064 4.059 4.120 0.005 0.000 0.252 154 V C 2.070 178.206 176.094 0.069 0.000 1.065 154 V CA 1.832 64.163 62.300 0.051 0.000 1.083 154 V CB -0.225 31.624 31.823 0.044 0.000 0.692 154 V HN 0.582 nan 8.190 nan 0.000 0.468 155 L N 0.004 121.274 121.223 0.079 0.000 2.513 155 L HA 0.508 4.851 4.340 0.005 0.000 0.222 155 L C 0.610 177.519 176.870 0.066 0.000 1.096 155 L CA 0.640 55.535 54.840 0.091 0.000 0.857 155 L CB 0.024 42.149 42.059 0.110 0.000 1.026 155 L HN 0.346 nan 8.230 nan 0.000 0.469 156 A N 0.355 123.208 122.820 0.055 0.000 2.577 156 A HA 0.610 4.933 4.320 0.005 0.000 0.297 156 A C -1.521 176.084 177.584 0.036 0.000 1.060 156 A CA -0.735 51.328 52.037 0.043 0.000 0.697 156 A CB 1.049 20.076 19.000 0.045 0.000 1.281 156 A HN 0.194 nan 8.150 nan 0.000 0.402 157 N N 1.003 119.720 118.700 0.030 0.000 2.362 157 N HA 0.751 5.494 4.740 0.005 0.000 0.299 157 N C -3.202 172.321 175.510 0.021 0.000 1.170 157 N CA -2.133 50.932 53.050 0.024 0.000 0.825 157 N CB 0.430 38.930 38.487 0.021 0.000 1.299 157 N HN 0.246 nan 8.380 nan 0.000 0.502 158 P HA 0.058 nan 4.420 nan 0.000 0.261 158 P C 0.753 178.062 177.300 0.014 0.000 1.165 158 P CA 1.387 64.496 63.100 0.016 0.000 0.759 158 P CB 0.169 31.876 31.700 0.013 0.000 0.772 159 G N 1.006 109.814 108.800 0.014 0.000 2.137 159 G HA2 -0.209 3.754 3.960 0.005 0.000 0.237 159 G HA3 -0.209 3.754 3.960 0.005 0.000 0.237 159 G C -0.029 174.880 174.900 0.015 0.000 1.002 159 G CA -0.363 44.745 45.100 0.013 0.000 0.702 159 G HN 0.570 nan 8.290 nan 0.000 0.515 160 Q N -0.785 119.026 119.800 0.018 0.000 2.633 160 Q HA 0.599 4.943 4.340 0.005 0.000 0.292 160 Q C -0.266 175.748 176.000 0.023 0.000 1.089 160 Q CA -0.586 55.229 55.803 0.021 0.000 0.811 160 Q CB 1.608 30.360 28.738 0.023 0.000 1.472 160 Q HN 0.570 nan 8.270 nan 0.000 0.464 161 N N -0.532 118.183 118.700 0.025 0.000 2.264 161 N HA 0.651 5.395 4.740 0.005 0.000 0.288 161 N C -1.174 174.356 175.510 0.033 0.000 1.094 161 N CA -0.732 52.335 53.050 0.028 0.000 0.817 161 N CB 1.619 40.120 38.487 0.025 0.000 1.604 161 N HN 0.517 nan 8.380 nan 0.000 0.473 162 I N -1.885 118.706 120.570 0.036 0.000 2.608 162 I HA 0.511 4.684 4.170 0.005 0.000 0.295 162 I C -1.051 175.094 176.117 0.047 0.000 1.049 162 I CA -1.282 60.042 61.300 0.042 0.000 1.063 162 I CB 1.947 39.971 38.000 0.040 0.000 1.248 162 I HN 0.325 nan 8.210 nan 0.000 0.424 163 L N 5.480 126.750 121.223 0.078 0.000 2.283 163 L HA 0.423 4.767 4.340 0.005 0.000 0.287 163 L C -0.520 176.434 176.870 0.140 0.000 1.073 163 L CA -0.382 54.551 54.840 0.155 0.000 0.822 163 L CB 1.046 43.249 42.059 0.240 0.000 1.186 163 L HN 0.499 nan 8.230 nan 0.000 0.436 164 I N 6.492 126.999 120.570 -0.105 0.000 2.676 164 I HA 0.480 4.653 4.170 0.005 0.000 0.309 164 I C -2.051 173.372 176.117 -1.156 0.000 0.990 164 I CA -2.541 58.519 61.300 -0.401 0.000 1.168 164 I CB 1.710 39.580 38.000 -0.215 0.000 1.343 164 I HN 0.334 nan 8.210 nan 0.000 0.482 165 P HA 0.304 nan 4.420 nan 0.000 0.282 165 P C -1.076 176.013 177.300 -0.352 0.000 1.249 165 P CA -0.678 61.859 63.100 -0.938 0.000 0.806 165 P CB 0.913 32.463 31.700 -0.250 0.000 0.984 166 R N 2.919 123.310 120.500 -0.181 0.000 2.451 166 R HA 0.439 4.782 4.340 0.005 0.000 0.307 166 R C -2.506 173.866 176.300 0.120 0.000 0.965 166 R CA -2.208 53.931 56.100 0.065 0.000 0.865 166 R CB 2.100 32.485 30.300 0.141 0.000 1.174 166 R HN 0.385 nan 8.270 nan 0.000 0.455 167 P HA 0.321 nan 4.420 nan 0.000 0.282 167 P C -0.750 176.509 177.300 -0.068 0.000 1.249 167 P CA -0.253 62.808 63.100 -0.065 0.000 0.806 167 P CB 1.911 33.419 31.700 -0.320 0.000 0.984 168 G N 1.259 110.141 108.800 0.137 0.000 2.694 168 G HA2 0.421 4.384 3.960 0.005 0.000 0.290 168 G HA3 0.421 4.384 3.960 0.005 0.000 0.290 168 G C -1.390 173.844 174.900 0.557 0.000 1.386 168 G CA -0.665 44.594 45.100 0.264 0.000 0.872 168 G HN 0.288 nan 8.290 nan 0.000 0.475 169 F N 2.006 122.172 119.950 0.359 0.000 2.548 169 F HA 0.065 4.596 4.527 0.006 0.000 0.403 169 F C 2.063 177.882 175.800 0.032 0.000 1.004 169 F CA 0.048 58.143 58.000 0.159 0.000 1.177 169 F CB 0.773 39.632 39.000 -0.235 0.000 0.974 169 F HN 0.403 nan 8.300 nan 0.000 0.541 170 S N 4.459 119.957 115.700 -0.337 0.000 2.584 170 S HA -0.180 4.293 4.470 0.005 0.000 0.240 170 S C 1.706 176.009 174.600 -0.495 0.000 0.975 170 S CA 0.795 58.748 58.200 -0.412 0.000 0.949 170 S CB -0.448 62.437 63.200 -0.526 0.000 0.761 170 S HN 0.730 nan 8.310 nan 0.000 0.536 171 L N 0.393 121.111 121.223 -0.842 0.000 2.127 171 L HA 0.177 4.521 4.340 0.005 0.000 0.203 171 L C 1.967 178.673 176.870 -0.272 0.000 1.080 171 L CA 1.438 55.891 54.840 -0.645 0.000 0.768 171 L CB -0.816 40.743 42.059 -0.833 0.000 0.924 171 L HN 0.173 nan 8.230 nan 0.000 0.444 172 Y N 0.004 120.287 120.300 -0.028 0.000 2.228 172 Y HA -0.296 4.255 4.550 0.003 0.000 0.285 172 Y C 2.813 178.704 175.900 -0.014 0.000 1.178 172 Y CA 1.751 59.867 58.100 0.025 0.000 1.202 172 Y CB -0.844 37.652 38.460 0.061 0.000 0.974 172 Y HN 0.268 nan 8.280 nan 0.000 0.527 173 R N 0.697 121.258 120.500 0.102 0.000 2.055 173 R HA -0.107 4.236 4.340 0.005 0.000 0.228 173 R C 2.024 178.316 176.300 -0.013 0.000 1.143 173 R CA 2.477 58.594 56.100 0.029 0.000 0.945 173 R CB -1.335 28.961 30.300 -0.007 0.000 0.841 173 R HN 0.292 nan 8.270 nan 0.000 0.429 174 T N 1.615 116.128 114.554 -0.069 0.000 2.778 174 T HA -0.128 4.225 4.350 0.005 0.000 0.269 174 T C 1.804 176.480 174.700 -0.040 0.000 1.050 174 T CA 1.614 63.670 62.100 -0.074 0.000 1.137 174 T CB -0.246 68.549 68.868 -0.121 0.000 0.860 174 T HN 0.132 nan 8.240 nan 0.000 0.468 175 L N 0.586 121.796 121.223 -0.021 0.000 2.034 175 L HA 0.103 4.447 4.340 0.005 0.000 0.203 175 L C 3.248 180.134 176.870 0.027 0.000 1.074 175 L CA 1.232 56.078 54.840 0.010 0.000 0.748 175 L CB -1.057 41.020 42.059 0.031 0.000 0.905 175 L HN 0.274 nan 8.230 nan 0.000 0.439 176 A N 0.376 123.226 122.820 0.049 0.000 1.865 176 A HA -0.291 4.032 4.320 0.005 0.000 0.217 176 A C 2.180 179.780 177.584 0.027 0.000 1.191 176 A CA 2.090 54.155 52.037 0.047 0.000 0.623 176 A CB -0.716 18.320 19.000 0.060 0.000 0.826 176 A HN 0.484 nan 8.150 nan 0.000 0.444 177 E N 0.079 120.291 120.200 0.019 0.000 2.065 177 E HA -0.203 4.150 4.350 0.005 0.000 0.201 177 E C 1.956 178.558 176.600 0.004 0.000 1.016 177 E CA 1.948 58.352 56.400 0.008 0.000 0.818 177 E CB -0.197 29.502 29.700 -0.001 0.000 0.749 177 E HN 0.539 nan 8.360 nan 0.000 0.453 178 S N -0.353 115.347 115.700 -0.000 0.000 2.522 178 S HA -0.006 4.468 4.470 0.005 0.000 0.227 178 S C 1.460 176.062 174.600 0.004 0.000 0.986 178 S CA 0.588 58.786 58.200 -0.003 0.000 0.929 178 S CB 0.078 63.271 63.200 -0.012 0.000 0.769 178 S HN 0.316 nan 8.310 nan 0.000 0.529 179 M N 0.104 119.711 119.600 0.011 0.000 2.514 179 M HA 0.225 4.708 4.480 0.005 0.000 0.258 179 M C 1.443 177.752 176.300 0.015 0.000 1.119 179 M CA 0.552 55.861 55.300 0.016 0.000 1.111 179 M CB -1.084 31.531 32.600 0.026 0.000 1.390 179 M HN 0.415 nan 8.290 nan 0.000 0.475 180 G N 2.201 111.009 108.800 0.013 0.000 2.255 180 G HA2 -0.191 3.772 3.960 0.005 0.000 0.239 180 G HA3 -0.191 3.772 3.960 0.005 0.000 0.239 180 G C -0.426 174.484 174.900 0.017 0.000 1.083 180 G CA -0.337 44.771 45.100 0.013 0.000 0.826 180 G HN 0.379 nan 8.290 nan 0.000 0.493 181 I N 0.316 120.898 120.570 0.020 0.000 2.465 181 I HA 0.417 4.590 4.170 0.005 0.000 0.291 181 I C 0.241 176.371 176.117 0.021 0.000 1.014 181 I CA -0.738 60.576 61.300 0.024 0.000 1.093 181 I CB 1.786 39.805 38.000 0.032 0.000 1.267 181 I HN 0.185 nan 8.210 nan 0.000 0.431 182 E N 4.324 124.536 120.200 0.019 0.000 2.283 182 E HA 0.449 4.802 4.350 0.005 0.000 0.278 182 E C -1.087 175.524 176.600 0.020 0.000 1.027 182 E CA -0.589 55.822 56.400 0.017 0.000 0.843 182 E CB 1.672 31.381 29.700 0.014 0.000 1.062 182 E HN 0.254 nan 8.360 nan 0.000 0.401 183 V N 4.493 124.418 119.914 0.017 0.000 2.394 183 V HA 0.219 4.342 4.120 0.005 0.000 0.282 183 V C -0.103 175.999 176.094 0.013 0.000 1.031 183 V CA -0.739 61.572 62.300 0.017 0.000 0.881 183 V CB 1.107 32.941 31.823 0.018 0.000 0.982 183 V HN 0.514 nan 8.190 nan 0.000 0.451 184 K N 6.118 126.528 120.400 0.016 0.000 2.307 184 K HA 0.578 4.901 4.320 0.005 0.000 0.263 184 K C -0.932 175.671 176.600 0.006 0.000 0.973 184 K CA -0.463 55.837 56.287 0.021 0.000 0.846 184 K CB 2.342 34.865 32.500 0.038 0.000 1.100 184 K HN 0.632 nan 8.250 nan 0.000 0.438 185 L N 2.454 123.671 121.223 -0.010 0.000 2.265 185 L HA 0.463 4.807 4.340 0.005 0.000 0.289 185 L C 0.186 177.047 176.870 -0.015 0.000 1.033 185 L CA -1.315 53.478 54.840 -0.078 0.000 0.814 185 L CB -0.308 41.713 42.059 -0.064 0.000 1.203 185 L HN 0.476 nan 8.230 nan 0.000 0.423 186 Y N 1.435 121.760 120.300 0.042 0.000 2.230 186 Y HA 0.488 5.041 4.550 0.005 0.000 0.354 186 Y C -0.103 175.848 175.900 0.084 0.000 1.343 186 Y CA -1.108 57.021 58.100 0.049 0.000 1.693 186 Y CB 0.233 38.713 38.460 0.033 0.000 1.553 186 Y HN 0.486 nan 8.280 nan 0.000 0.599 187 N N 0.356 119.315 118.700 0.431 0.000 2.346 187 N HA 0.360 5.104 4.740 0.005 0.000 0.289 187 N C -1.782 173.937 175.510 0.348 0.000 1.027 187 N CA -0.512 52.733 53.050 0.325 0.000 0.864 187 N CB 2.018 40.640 38.487 0.226 0.000 1.370 187 N HN 0.555 nan 8.380 nan 0.000 0.481 188 L N 1.976 123.408 121.223 0.348 0.000 2.312 188 L HA 0.440 4.784 4.340 0.005 0.000 0.281 188 L C 0.250 177.337 176.870 0.361 0.000 1.070 188 L CA -0.273 54.789 54.840 0.371 0.000 0.805 188 L CB 0.922 43.210 42.059 0.382 0.000 1.174 188 L HN 0.279 nan 8.230 nan 0.000 0.434 189 L N 5.784 127.140 121.223 0.222 0.000 2.272 189 L HA 0.269 4.612 4.340 0.005 0.000 0.284 189 L C -1.528 175.183 176.870 -0.265 0.000 1.045 189 L CA -1.539 53.312 54.840 0.020 0.000 0.842 189 L CB 1.182 43.228 42.059 -0.021 0.000 1.224 189 L HN 0.451 nan 8.230 nan 0.000 0.430 190 P HA -0.201 nan 4.420 nan 0.000 0.215 190 P C 1.235 178.172 177.300 -0.605 0.000 1.153 190 P CA 1.069 63.434 63.100 -1.225 0.000 0.853 190 P CB 0.168 31.255 31.700 -1.022 0.000 0.788 191 E N 0.252 120.264 120.200 -0.313 0.000 2.171 191 E HA -0.192 4.162 4.350 0.005 0.000 0.197 191 E C 0.847 177.344 176.600 -0.172 0.000 0.997 191 E CA 1.344 57.634 56.400 -0.183 0.000 0.810 191 E CB -0.533 29.107 29.700 -0.100 0.000 0.738 191 E HN 0.169 nan 8.360 nan 0.000 0.467 192 K N 0.272 120.559 120.400 -0.188 0.000 2.675 192 K HA 0.207 4.530 4.320 0.005 0.000 0.224 192 K C -0.700 175.811 176.600 -0.148 0.000 1.003 192 K CA -0.123 56.075 56.287 -0.149 0.000 1.034 192 K CB 0.497 32.926 32.500 -0.119 0.000 1.218 192 K HN -0.016 nan 8.250 nan 0.000 0.507 193 S N 2.356 117.962 115.700 -0.158 0.000 3.402 193 S HA -0.192 4.282 4.470 0.005 0.000 0.329 193 S C -0.338 174.361 174.600 0.165 0.000 1.194 193 S CA 1.369 59.548 58.200 -0.034 0.000 0.951 193 S CB -1.808 61.408 63.200 0.026 0.000 0.975 193 S HN 0.863 nan 8.310 nan 0.000 0.574 194 W N 0.046 121.356 121.300 0.016 0.000 5.121 194 W HA -0.205 4.458 4.660 0.006 0.000 0.372 194 W C 0.350 176.931 176.519 0.104 0.000 1.394 194 W CA 0.403 57.769 57.345 0.035 0.000 0.885 194 W CB -2.229 27.247 29.460 0.027 0.000 2.520 194 W HN 0.459 nan 8.180 nan 0.000 1.455 195 E N 0.279 120.548 120.200 0.114 0.000 2.392 195 E HA 0.355 4.708 4.350 0.005 0.000 0.256 195 E C 1.058 177.621 176.600 -0.060 0.000 1.145 195 E CA -0.732 55.562 56.400 -0.177 0.000 0.929 195 E CB 0.644 29.948 29.700 -0.658 0.000 0.998 195 E HN 0.060 nan 8.360 nan 0.000 0.442 196 I N 1.131 121.696 120.570 -0.008 0.000 2.836 196 I HA -0.049 4.124 4.170 0.005 0.000 0.285 196 I C 0.498 176.646 176.117 0.052 0.000 1.174 196 I CA -0.012 61.337 61.300 0.081 0.000 1.405 196 I CB 0.169 38.122 38.000 -0.078 0.000 1.385 196 I HN 0.401 nan 8.210 nan 0.000 0.594 197 D N 4.698 125.144 120.400 0.077 0.000 2.339 197 D HA 0.160 4.803 4.640 0.005 0.000 0.241 197 D C 0.515 176.825 176.300 0.017 0.000 1.183 197 D CA -0.300 53.732 54.000 0.052 0.000 0.859 197 D CB 1.192 42.041 40.800 0.081 0.000 1.067 197 D HN 0.254 nan 8.370 nan 0.000 0.484 198 L N 4.182 125.406 121.223 0.002 0.000 2.156 198 L HA -0.015 4.328 4.340 0.005 0.000 0.208 198 L C 2.190 179.050 176.870 -0.017 0.000 1.095 198 L CA 1.300 56.126 54.840 -0.023 0.000 0.770 198 L CB -0.527 41.521 42.059 -0.018 0.000 0.914 198 L HN 0.434 nan 8.230 nan 0.000 0.439 199 K N -1.055 119.345 120.400 -0.000 0.000 1.985 199 K HA -0.195 4.129 4.320 0.005 0.000 0.210 199 K C 2.088 178.696 176.600 0.013 0.000 1.047 199 K CA 1.115 57.405 56.287 0.005 0.000 0.932 199 K CB -0.238 32.269 32.500 0.010 0.000 0.716 199 K HN 0.242 nan 8.250 nan 0.000 0.439 200 Q N 0.754 120.573 119.800 0.031 0.000 2.028 200 Q HA -0.257 4.086 4.340 0.005 0.000 0.213 200 Q C 2.284 178.311 176.000 0.044 0.000 1.017 200 Q CA 1.735 57.570 55.803 0.053 0.000 0.875 200 Q CB -0.628 28.167 28.738 0.095 0.000 0.962 200 Q HN 0.203 nan 8.270 nan 0.000 0.413 201 L N 1.390 122.625 121.223 0.020 0.000 1.955 201 L HA -0.197 4.146 4.340 0.005 0.000 0.213 201 L C 2.365 179.224 176.870 -0.018 0.000 1.072 201 L CA 1.867 56.696 54.840 -0.017 0.000 0.755 201 L CB -0.752 41.237 42.059 -0.116 0.000 0.888 201 L HN 0.222 nan 8.230 nan 0.000 0.432 202 E N -0.412 119.771 120.200 -0.029 0.000 2.136 202 E HA -0.207 4.147 4.350 0.005 0.000 0.202 202 E C 1.624 178.218 176.600 -0.010 0.000 1.019 202 E CA 1.691 58.076 56.400 -0.025 0.000 0.819 202 E CB -0.189 29.496 29.700 -0.025 0.000 0.739 202 E HN 0.631 nan 8.360 nan 0.000 0.458 203 S N -0.951 114.750 115.700 0.001 0.000 2.624 203 S HA 0.276 4.749 4.470 0.005 0.000 0.246 203 S C 1.075 175.685 174.600 0.017 0.000 1.072 203 S CA -0.382 57.823 58.200 0.007 0.000 1.045 203 S CB 0.126 63.331 63.200 0.007 0.000 0.851 203 S HN 0.067 nan 8.310 nan 0.000 0.480 204 L N 1.168 122.406 121.223 0.025 0.000 2.664 204 L HA 0.455 4.798 4.340 0.005 0.000 0.233 204 L C 0.487 177.376 176.870 0.030 0.000 1.113 204 L CA -0.373 54.489 54.840 0.036 0.000 0.896 204 L CB 0.211 42.308 42.059 0.062 0.000 1.163 204 L HN 0.514 nan 8.230 nan 0.000 0.497 205 I N -2.861 117.720 120.570 0.020 0.000 3.112 205 I HA 0.197 4.370 4.170 0.005 0.000 0.284 205 I C -0.008 176.116 176.117 0.011 0.000 1.227 205 I CA 0.445 61.753 61.300 0.013 0.000 1.369 205 I CB 0.194 38.196 38.000 0.002 0.000 1.376 205 I HN -0.124 nan 8.210 nan 0.000 0.608 206 D N 0.983 121.389 120.400 0.010 0.000 2.752 206 D HA 0.250 4.894 4.640 0.005 0.000 0.313 206 D C 0.425 176.729 176.300 0.006 0.000 1.225 206 D CA -0.376 53.630 54.000 0.009 0.000 0.976 206 D CB 1.513 42.321 40.800 0.013 0.000 1.443 206 D HN 0.623 nan 8.370 nan 0.000 0.515 207 E N -0.028 120.175 120.200 0.006 0.000 2.076 207 E HA -0.030 4.323 4.350 0.005 0.000 0.190 207 E C 0.922 177.526 176.600 0.007 0.000 0.979 207 E CA 0.798 57.201 56.400 0.005 0.000 0.807 207 E CB 0.290 29.993 29.700 0.005 0.000 0.761 207 E HN 0.163 nan 8.360 nan 0.000 0.454 208 K N 0.934 121.340 120.400 0.010 0.000 2.458 208 K HA 0.095 4.418 4.320 0.005 0.000 0.194 208 K C 0.202 176.812 176.600 0.016 0.000 1.024 208 K CA 0.101 56.396 56.287 0.013 0.000 1.108 208 K CB 0.047 32.555 32.500 0.014 0.000 0.846 208 K HN -0.069 nan 8.250 nan 0.000 0.518 209 T N 1.838 116.401 114.554 0.015 0.000 2.775 209 T HA 0.169 4.522 4.350 0.005 0.000 0.281 209 T C 1.320 176.031 174.700 0.018 0.000 0.908 209 T CA 0.003 62.114 62.100 0.019 0.000 1.123 209 T CB 0.955 69.834 68.868 0.017 0.000 0.879 209 T HN 0.191 nan 8.240 nan 0.000 0.547 210 A N 2.923 125.758 122.820 0.025 0.000 1.854 210 A HA 0.186 4.509 4.320 0.005 0.000 0.214 210 A C 1.406 179.009 177.584 0.030 0.000 1.192 210 A CA 0.439 52.494 52.037 0.029 0.000 0.611 210 A CB -0.095 18.928 19.000 0.039 0.000 0.832 210 A HN 0.744 nan 8.150 nan 0.000 0.442 211 C N -2.634 116.689 119.300 0.038 0.000 3.323 211 C HA 0.730 5.193 4.460 0.005 0.000 0.324 211 C C -1.997 173.022 174.990 0.048 0.000 1.428 211 C CA -0.887 58.159 59.018 0.046 0.000 1.368 211 C CB 1.246 29.025 27.740 0.065 0.000 1.731 211 C HN 0.734 nan 8.230 nan 0.000 0.455 212 L N 2.879 124.133 121.223 0.052 0.000 2.409 212 L HA 0.794 5.138 4.340 0.005 0.000 0.272 212 L C -1.077 175.837 176.870 0.074 0.000 0.980 212 L CA -0.139 54.739 54.840 0.065 0.000 0.826 212 L CB 1.777 43.849 42.059 0.022 0.000 1.268 212 L HN 0.519 nan 8.230 nan 0.000 0.407 213 V N 5.677 125.649 119.914 0.095 0.000 2.398 213 V HA 0.580 4.703 4.120 0.005 0.000 0.286 213 V C -0.542 175.630 176.094 0.129 0.000 1.026 213 V CA -0.528 61.788 62.300 0.026 0.000 0.868 213 V CB 1.805 33.504 31.823 -0.207 0.000 0.982 213 V HN 0.597 nan 8.190 nan 0.000 0.443 214 V N 6.385 126.375 119.914 0.126 0.000 2.487 214 V HA 0.510 4.633 4.120 0.005 0.000 0.298 214 V C -0.266 175.956 176.094 0.214 0.000 1.028 214 V CA -0.495 61.934 62.300 0.215 0.000 0.860 214 V CB 1.785 33.709 31.823 0.169 0.000 0.991 214 V HN 0.962 nan 8.190 nan 0.000 0.427 215 N N 5.062 123.916 118.700 0.257 0.000 2.558 215 N HA 0.448 5.191 4.740 0.005 0.000 0.242 215 N C -1.044 174.524 175.510 0.096 0.000 0.979 215 N CA -0.301 52.876 53.050 0.211 0.000 0.931 215 N CB 0.615 39.259 38.487 0.262 0.000 1.122 215 N HN 0.807 nan 8.380 nan 0.000 0.508 216 N N 3.991 122.730 118.700 0.065 0.000 2.519 216 N HA 0.409 5.153 4.740 0.005 0.000 0.291 216 N C -2.966 172.586 175.510 0.070 0.000 1.107 216 N CA -1.308 51.677 53.050 -0.108 0.000 0.904 216 N CB 1.942 40.323 38.487 -0.178 0.000 1.500 216 N HN 0.221 nan 8.380 nan 0.000 0.510 217 P HA 0.065 nan 4.420 nan 0.000 0.271 217 P C -0.822 176.394 177.300 -0.140 0.000 1.244 217 P CA -0.300 62.726 63.100 -0.124 0.000 0.793 217 P CB 0.658 32.303 31.700 -0.091 0.000 0.984 218 S N 0.966 116.512 115.700 -0.256 0.000 2.480 218 S HA 0.314 4.787 4.470 0.005 0.000 0.286 218 S C -0.224 174.220 174.600 -0.260 0.000 1.180 218 S CA -0.443 57.627 58.200 -0.216 0.000 1.075 218 S CB -0.500 62.542 63.200 -0.263 0.000 0.996 218 S HN 0.320 nan 8.310 nan 0.000 0.487 219 N N 4.518 123.092 118.700 -0.210 0.000 2.437 219 N HA 0.489 5.232 4.740 0.005 0.000 0.259 219 N C -2.117 173.122 175.510 -0.452 0.000 0.983 219 N CA -2.202 50.617 53.050 -0.384 0.000 0.937 219 N CB 1.741 40.062 38.487 -0.276 0.000 1.122 219 N HN 0.298 nan 8.380 nan 0.000 0.499 220 P HA 0.225 nan 4.420 nan 0.000 0.268 220 P C 0.826 177.704 177.300 -0.703 0.000 1.248 220 P CA 0.075 62.525 63.100 -1.082 0.000 0.851 220 P CB 0.240 30.835 31.700 -1.842 0.000 1.238 221 C N -0.206 118.652 119.300 -0.736 0.000 2.403 221 C HA 0.090 4.553 4.460 0.005 0.000 0.277 221 C C 2.227 177.026 174.990 -0.319 0.000 1.248 221 C CA 1.783 60.304 59.018 -0.829 0.000 1.762 221 C CB -2.001 25.126 27.740 -1.022 0.000 2.014 221 C HN 0.467 nan 8.230 nan 0.000 0.486 222 G N 0.250 108.938 108.800 -0.187 0.000 2.143 222 G HA2 -0.222 3.741 3.960 0.005 0.000 0.249 222 G HA3 -0.222 3.741 3.960 0.005 0.000 0.249 222 G C 0.178 175.028 174.900 -0.084 0.000 0.981 222 G CA 0.523 45.584 45.100 -0.066 0.000 0.665 222 G HN 0.948 nan 8.290 nan 0.000 0.528 223 S N -0.863 114.756 115.700 -0.136 0.000 2.508 223 S HA 0.769 5.243 4.470 0.005 0.000 0.284 223 S C -0.197 174.233 174.600 -0.283 0.000 1.192 223 S CA -0.495 57.635 58.200 -0.117 0.000 1.070 223 S CB 2.804 66.012 63.200 0.013 0.000 1.004 223 S HN 0.981 nan 8.310 nan 0.000 0.493 224 V N 3.920 123.709 119.914 -0.207 0.000 2.448 224 V HA 0.447 4.570 4.120 0.005 0.000 0.295 224 V C -0.795 175.259 176.094 -0.067 0.000 1.025 224 V CA -0.788 61.387 62.300 -0.208 0.000 0.859 224 V CB 0.637 32.407 31.823 -0.088 0.000 0.988 224 V HN 0.826 nan 8.190 nan 0.000 0.431 225 F N 2.494 122.481 119.950 0.063 0.000 2.429 225 F HA 0.343 4.872 4.527 0.004 0.000 0.348 225 F C 1.282 177.107 175.800 0.041 0.000 1.109 225 F CA -0.711 57.337 58.000 0.080 0.000 1.232 225 F CB 0.681 39.768 39.000 0.144 0.000 1.157 225 F HN 0.609 nan 8.300 nan 0.000 0.564 226 S N 2.077 117.935 115.700 0.263 0.000 2.563 226 S HA 0.020 4.494 4.470 0.005 0.000 0.284 226 S C 1.302 175.964 174.600 0.103 0.000 1.331 226 S CA -0.608 57.668 58.200 0.127 0.000 1.047 226 S CB 0.493 63.745 63.200 0.086 0.000 0.859 226 S HN 0.796 nan 8.310 nan 0.000 0.514 227 K N 1.158 121.585 120.400 0.045 0.000 2.293 227 K HA -0.223 4.101 4.320 0.005 0.000 0.204 227 K C 2.325 178.933 176.600 0.013 0.000 1.045 227 K CA 1.621 57.917 56.287 0.015 0.000 0.933 227 K CB -0.111 32.387 32.500 -0.004 0.000 0.736 227 K HN 0.787 nan 8.250 nan 0.000 0.463 228 R N -0.802 119.716 120.500 0.030 0.000 2.057 228 R HA -0.130 4.214 4.340 0.005 0.000 0.224 228 R C 2.304 178.621 176.300 0.029 0.000 1.136 228 R CA 1.366 57.479 56.100 0.021 0.000 0.968 228 R CB -0.437 29.877 30.300 0.023 0.000 0.863 228 R HN 0.244 nan 8.270 nan 0.000 0.433 229 H N 0.915 119.951 119.070 -0.056 0.000 2.426 229 H HA -0.099 4.461 4.556 0.005 0.000 0.298 229 H C 1.875 177.123 175.328 -0.133 0.000 1.107 229 H CA 2.085 58.061 56.048 -0.120 0.000 1.298 229 H CB -0.262 29.394 29.762 -0.176 0.000 1.377 229 H HN 0.209 nan 8.280 nan 0.000 0.519 230 L N -0.314 120.854 121.223 -0.092 0.000 2.017 230 L HA -0.219 4.124 4.340 0.005 0.000 0.208 230 L C 2.651 179.435 176.870 -0.143 0.000 1.073 230 L CA 1.735 56.501 54.840 -0.123 0.000 0.745 230 L CB -0.490 41.563 42.059 -0.010 0.000 0.894 230 L HN 0.351 nan 8.230 nan 0.000 0.432 231 Q N -0.407 119.335 119.800 -0.097 0.000 2.167 231 Q HA -0.157 4.186 4.340 0.005 0.000 0.202 231 Q C 2.278 178.214 176.000 -0.108 0.000 0.970 231 Q CA 1.012 56.764 55.803 -0.085 0.000 0.855 231 Q CB 0.116 28.821 28.738 -0.055 0.000 0.911 231 Q HN 0.320 nan 8.270 nan 0.000 0.438 232 K N 0.429 120.750 120.400 -0.131 0.000 2.097 232 K HA -0.113 4.210 4.320 0.005 0.000 0.206 232 K C 1.954 178.423 176.600 -0.219 0.000 1.049 232 K CA 1.012 57.211 56.287 -0.146 0.000 0.933 232 K CB -0.077 32.358 32.500 -0.110 0.000 0.717 232 K HN 0.268 nan 8.250 nan 0.000 0.442 233 I N 0.877 121.246 120.570 -0.335 0.000 2.353 233 I HA -0.227 3.946 4.170 0.005 0.000 0.248 233 I C 2.156 178.151 176.117 -0.202 0.000 1.119 233 I CA 0.818 61.914 61.300 -0.339 0.000 1.417 233 I CB -0.168 37.569 38.000 -0.438 0.000 1.078 233 I HN 0.002 nan 8.210 nan 0.000 0.421 234 L N 0.414 121.542 121.223 -0.159 0.000 2.291 234 L HA -0.098 4.245 4.340 0.005 0.000 0.214 234 L C 2.694 179.510 176.870 -0.090 0.000 1.120 234 L CA 0.870 55.647 54.840 -0.105 0.000 0.799 234 L CB -0.465 41.544 42.059 -0.083 0.000 0.925 234 L HN 0.231 nan 8.230 nan 0.000 0.446 235 A N -0.616 122.147 122.820 -0.096 0.000 1.930 235 A HA -0.112 4.212 4.320 0.005 0.000 0.217 235 A C 2.226 179.764 177.584 -0.077 0.000 1.175 235 A CA 1.452 53.442 52.037 -0.077 0.000 0.627 235 A CB -0.567 18.390 19.000 -0.072 0.000 0.815 235 A HN 0.196 nan 8.150 nan 0.000 0.443 236 V N -0.363 119.493 119.914 -0.098 0.000 2.667 236 V HA -0.139 3.984 4.120 0.005 0.000 0.252 236 V C 2.878 178.925 176.094 -0.079 0.000 1.065 236 V CA 1.566 63.812 62.300 -0.091 0.000 1.083 236 V CB -0.956 30.796 31.823 -0.118 0.000 0.692 236 V HN 0.587 nan 8.190 nan 0.000 0.468 237 A N 1.090 123.862 122.820 -0.080 0.000 1.930 237 A HA -0.166 4.158 4.320 0.005 0.000 0.215 237 A C 2.190 179.739 177.584 -0.060 0.000 1.176 237 A CA 1.349 53.345 52.037 -0.067 0.000 0.632 237 A CB -0.347 18.614 19.000 -0.066 0.000 0.819 237 A HN 0.729 nan 8.150 nan 0.000 0.445 238 E N -0.526 119.640 120.200 -0.057 0.000 2.482 238 E HA -0.065 4.288 4.350 0.005 0.000 0.196 238 E C 1.479 178.052 176.600 -0.044 0.000 1.047 238 E CA 0.466 56.836 56.400 -0.051 0.000 0.869 238 E CB -0.148 29.524 29.700 -0.046 0.000 0.836 238 E HN 0.539 nan 8.360 nan 0.000 0.520 239 R N -0.312 120.161 120.500 -0.045 0.000 2.362 239 R HA 0.129 4.472 4.340 0.005 0.000 0.227 239 R C 0.962 177.241 176.300 -0.035 0.000 0.905 239 R CA 0.316 56.393 56.100 -0.038 0.000 1.067 239 R CB 0.470 30.747 30.300 -0.038 0.000 1.078 239 R HN 0.028 nan 8.270 nan 0.000 0.516 240 Q N -1.203 118.574 119.800 -0.038 0.000 2.036 240 Q HA 0.165 4.509 4.340 0.005 0.000 0.208 240 Q C -0.880 175.099 176.000 -0.035 0.000 0.770 240 Q CA -0.011 55.773 55.803 -0.033 0.000 0.992 240 Q CB 0.547 29.267 28.738 -0.030 0.000 1.209 240 Q HN 0.258 nan 8.270 nan 0.000 0.445 241 C N 0.072 119.345 119.300 -0.044 0.000 3.690 241 C HA -0.098 4.366 4.460 0.005 0.000 0.295 241 C C 0.020 174.976 174.990 -0.057 0.000 1.283 241 C CA 0.231 59.217 59.018 -0.053 0.000 2.212 241 C CB -2.520 25.192 27.740 -0.046 0.000 1.407 241 C HN 0.312 nan 8.230 nan 0.000 0.595 242 V N 3.053 122.931 119.914 -0.059 0.000 2.841 242 V HA 0.671 4.795 4.120 0.005 0.000 0.310 242 V C -1.856 174.205 176.094 -0.056 0.000 1.090 242 V CA -1.144 61.127 62.300 -0.049 0.000 0.930 242 V CB 2.732 34.539 31.823 -0.026 0.000 1.014 242 V HN 0.315 nan 8.190 nan 0.000 0.425 243 P HA 0.375 nan 4.420 nan 0.000 0.274 243 P C -0.891 176.435 177.300 0.044 0.000 1.231 243 P CA -0.052 63.042 63.100 -0.009 0.000 0.790 243 P CB 1.089 32.816 31.700 0.046 0.000 0.951 244 I N 2.802 123.421 120.570 0.082 0.000 2.555 244 I HA 0.115 4.288 4.170 0.005 0.000 0.275 244 I C 0.391 176.584 176.117 0.127 0.000 1.082 244 I CA -1.149 60.199 61.300 0.081 0.000 1.167 244 I CB 1.039 39.066 38.000 0.045 0.000 1.312 244 I HN 0.168 nan 8.210 nan 0.000 0.493 245 L N 5.489 126.790 121.223 0.130 0.000 2.700 245 L HA 0.125 4.468 4.340 0.005 0.000 0.272 245 L C 0.543 177.490 176.870 0.127 0.000 1.176 245 L CA 0.539 55.461 54.840 0.137 0.000 0.961 245 L CB 0.168 42.303 42.059 0.127 0.000 1.249 245 L HN 0.633 nan 8.230 nan 0.000 0.487 246 A N 5.149 128.053 122.820 0.141 0.000 2.412 246 A HA 0.241 4.564 4.320 0.005 0.000 0.334 246 A C -0.148 177.526 177.584 0.150 0.000 1.419 246 A CA -0.665 51.453 52.037 0.135 0.000 0.930 246 A CB -0.197 18.875 19.000 0.119 0.000 1.149 246 A HN 0.739 nan 8.150 nan 0.000 0.515 247 D N 2.917 123.418 120.400 0.169 0.000 2.346 247 D HA 0.027 4.671 4.640 0.005 0.000 0.267 247 D C -0.093 176.307 176.300 0.166 0.000 1.320 247 D CA 0.564 54.675 54.000 0.186 0.000 0.951 247 D CB 0.444 41.419 40.800 0.292 0.000 1.079 247 D HN 0.623 nan 8.370 nan 0.000 0.509 248 E N 3.901 124.184 120.200 0.139 0.000 3.646 248 E HA 0.051 4.405 4.350 0.005 0.000 0.211 248 E C 1.086 177.756 176.600 0.118 0.000 1.034 248 E CA -0.364 56.137 56.400 0.168 0.000 1.341 248 E CB 0.550 30.365 29.700 0.191 0.000 1.202 248 E HN 0.422 nan 8.360 nan 0.000 0.447 249 I N -0.200 120.379 120.570 0.015 0.000 2.567 249 I HA -0.252 3.922 4.170 0.005 0.000 0.257 249 I C 1.051 177.026 176.117 -0.236 0.000 1.184 249 I CA 1.655 62.858 61.300 -0.160 0.000 1.451 249 I CB -0.052 37.767 38.000 -0.301 0.000 1.089 249 I HN 0.218 nan 8.210 nan 0.000 0.441 250 Y N 1.235 121.548 120.300 0.022 0.000 2.471 250 Y HA 0.367 4.920 4.550 0.005 0.000 0.286 250 Y C 1.749 177.629 175.900 -0.033 0.000 1.188 250 Y CA -0.045 58.051 58.100 -0.005 0.000 1.286 250 Y CB -0.935 37.517 38.460 -0.014 0.000 1.072 250 Y HN 0.144 nan 8.280 nan 0.000 0.517 251 G N 0.500 109.403 108.800 0.171 0.000 2.257 251 G HA2 -0.083 3.881 3.960 0.005 0.000 0.235 251 G HA3 -0.083 3.881 3.960 0.005 0.000 0.235 251 G C 0.304 174.910 174.900 -0.490 0.000 1.225 251 G CA 0.467 45.637 45.100 0.116 0.000 0.878 251 G HN 0.589 nan 8.290 nan 0.000 0.505 252 D N 0.635 119.955 120.400 -1.800 0.000 3.077 252 D HA -0.184 4.460 4.640 0.005 0.000 0.217 252 D C 1.227 177.193 176.300 -0.557 0.000 1.162 252 D CA 1.223 54.577 54.000 -1.076 0.000 0.943 252 D CB -0.887 39.650 40.800 -0.437 0.000 1.122 252 D HN 0.550 nan 8.370 nan 0.000 0.413 253 M N 0.863 120.212 119.600 -0.418 0.000 2.631 253 M HA 0.129 4.612 4.480 0.005 0.000 0.241 253 M C 0.429 176.744 176.300 0.026 0.000 1.255 253 M CA 0.018 55.243 55.300 -0.124 0.000 0.983 253 M CB 0.765 33.398 32.600 0.053 0.000 1.580 253 M HN -0.048 nan 8.290 nan 0.000 0.464 254 V N 0.220 120.122 119.914 -0.020 0.000 2.612 254 V HA 0.405 4.529 4.120 0.005 0.000 0.301 254 V C -0.051 176.165 176.094 0.204 0.000 1.046 254 V CA -0.178 62.176 62.300 0.090 0.000 0.946 254 V CB 1.515 33.340 31.823 0.003 0.000 1.003 254 V HN 0.532 nan 8.190 nan 0.000 0.459 255 F N 2.447 122.357 119.950 -0.067 0.000 2.819 255 F HA 0.434 4.964 4.527 0.005 0.000 0.325 255 F C 1.211 176.983 175.800 -0.046 0.000 1.041 255 F CA 0.245 58.210 58.000 -0.059 0.000 1.184 255 F CB -0.595 38.360 39.000 -0.076 0.000 1.019 255 F HN 0.518 nan 8.300 nan 0.000 0.590 256 S N 1.550 116.938 115.700 -0.520 0.000 2.572 256 S HA -0.113 4.361 4.470 0.005 0.000 0.262 256 S C 1.289 175.804 174.600 -0.142 0.000 1.375 256 S CA 0.311 58.308 58.200 -0.339 0.000 0.996 256 S CB 0.223 63.173 63.200 -0.417 0.000 0.892 256 S HN 0.344 nan 8.310 nan 0.000 0.562 257 D N 0.519 120.857 120.400 -0.103 0.000 2.248 257 D HA -0.158 4.485 4.640 0.005 0.000 0.191 257 D C 0.808 177.082 176.300 -0.044 0.000 1.013 257 D CA 1.672 55.637 54.000 -0.058 0.000 0.883 257 D CB -0.773 39.993 40.800 -0.058 0.000 0.915 257 D HN 0.750 nan 8.370 nan 0.000 0.448 258 C N 1.488 120.753 119.300 -0.058 0.000 2.514 258 C HA 0.482 4.945 4.460 0.005 0.000 0.392 258 C C 0.877 175.866 174.990 -0.003 0.000 1.294 258 C CA -1.606 57.394 59.018 -0.030 0.000 1.957 258 C CB 0.637 28.357 27.740 -0.033 0.000 2.541 258 C HN -0.057 nan 8.230 nan 0.000 0.569 259 K N 0.641 121.055 120.400 0.022 0.000 2.284 259 K HA 0.269 4.592 4.320 0.005 0.000 0.243 259 K C -0.654 176.019 176.600 0.121 0.000 1.075 259 K CA -0.263 56.062 56.287 0.063 0.000 0.868 259 K CB -0.005 32.525 32.500 0.050 0.000 1.157 259 K HN 0.776 nan 8.250 nan 0.000 0.512 260 Y N 0.326 120.622 120.300 -0.006 0.000 2.364 260 Y HA 0.347 4.900 4.550 0.005 0.000 0.340 260 Y C -1.098 174.813 175.900 0.020 0.000 0.975 260 Y CA -0.776 57.328 58.100 0.006 0.000 1.089 260 Y CB 1.492 39.960 38.460 0.013 0.000 1.192 260 Y HN 0.425 nan 8.280 nan 0.000 0.454 261 E N 7.686 127.537 120.200 -0.582 0.000 2.145 261 E HA 0.403 4.757 4.350 0.005 0.000 0.262 261 E C -2.725 173.475 176.600 -0.667 0.000 0.883 261 E CA -2.426 53.693 56.400 -0.469 0.000 0.748 261 E CB 1.344 30.921 29.700 -0.205 0.000 1.140 261 E HN 0.397 nan 8.360 nan 0.000 0.417 262 P HA 0.107 nan 4.420 nan 0.000 0.271 262 P C 0.507 177.704 177.300 -0.170 0.000 1.220 262 P CA -0.072 62.869 63.100 -0.265 0.000 0.768 262 P CB 0.682 32.346 31.700 -0.061 0.000 0.848 263 M N 2.640 122.174 119.600 -0.110 0.000 2.279 263 M HA -0.198 4.285 4.480 0.005 0.000 0.264 263 M C 1.607 177.844 176.300 -0.105 0.000 1.062 263 M CA 1.862 57.117 55.300 -0.076 0.000 1.099 263 M CB -0.241 32.351 32.600 -0.014 0.000 1.394 263 M HN 0.459 nan 8.290 nan 0.000 0.426 264 A N -0.382 122.332 122.820 -0.176 0.000 1.970 264 A HA -0.119 4.205 4.320 0.005 0.000 0.216 264 A C 2.031 179.483 177.584 -0.219 0.000 1.170 264 A CA 1.735 53.601 52.037 -0.285 0.000 0.645 264 A CB -1.165 17.385 19.000 -0.750 0.000 0.816 264 A HN 0.612 nan 8.150 nan 0.000 0.447 265 T N -2.359 112.089 114.554 -0.177 0.000 2.869 265 T HA -0.106 4.247 4.350 0.005 0.000 0.270 265 T C 1.000 175.651 174.700 -0.081 0.000 1.082 265 T CA 1.576 63.611 62.100 -0.108 0.000 1.123 265 T CB -0.288 68.530 68.868 -0.083 0.000 0.856 265 T HN 0.086 nan 8.240 nan 0.000 0.499 266 L N 1.188 122.361 121.223 -0.084 0.000 2.791 266 L HA 0.500 4.843 4.340 0.005 0.000 0.239 266 L C 0.719 177.556 176.870 -0.056 0.000 1.203 266 L CA -0.068 54.734 54.840 -0.064 0.000 1.002 266 L CB 0.143 42.164 42.059 -0.064 0.000 1.295 266 L HN 0.283 nan 8.230 nan 0.000 0.504 267 S N -2.113 113.554 115.700 -0.056 0.000 2.537 267 S HA 0.536 5.009 4.470 0.005 0.000 0.301 267 S C 0.712 175.299 174.600 -0.021 0.000 1.092 267 S CA 0.048 58.225 58.200 -0.038 0.000 1.048 267 S CB 1.605 64.786 63.200 -0.032 0.000 1.053 267 S HN 0.170 nan 8.310 nan 0.000 0.501 268 T N 1.885 116.429 114.554 -0.016 0.000 3.098 268 T HA 0.315 4.668 4.350 0.005 0.000 0.256 268 T C 0.217 174.915 174.700 -0.004 0.000 0.921 268 T CA -0.113 61.983 62.100 -0.007 0.000 0.916 268 T CB -0.158 68.702 68.868 -0.014 0.000 1.246 268 T HN 0.639 nan 8.240 nan 0.000 0.511 269 N N 1.243 119.934 118.700 -0.015 0.000 2.238 269 N HA 0.285 5.028 4.740 0.005 0.000 0.235 269 N C -0.904 174.586 175.510 -0.034 0.000 1.209 269 N CA 0.125 53.162 53.050 -0.021 0.000 0.879 269 N CB 2.191 40.662 38.487 -0.026 0.000 1.136 269 N HN 0.200 nan 8.380 nan 0.000 0.517 270 V N 3.112 123.012 119.914 -0.024 0.000 2.444 270 V HA 0.381 4.505 4.120 0.005 0.000 0.294 270 V C -2.290 173.806 176.094 0.003 0.000 1.022 270 V CA -1.718 60.562 62.300 -0.033 0.000 0.850 270 V CB 2.581 34.383 31.823 -0.034 0.000 0.992 270 V HN -0.026 nan 8.190 nan 0.000 0.426 271 P HA 0.484 nan 4.420 nan 0.000 0.281 271 P C -0.915 176.527 177.300 0.237 0.000 1.252 271 P CA -0.015 63.075 63.100 -0.016 0.000 0.778 271 P CB 1.457 32.675 31.700 -0.803 0.000 0.895 272 I N 3.245 124.115 120.570 0.499 0.000 2.730 272 I HA 0.383 4.557 4.170 0.005 0.000 0.298 272 I C -0.274 176.071 176.117 0.380 0.000 1.089 272 I CA -0.989 60.535 61.300 0.373 0.000 1.041 272 I CB 2.384 40.527 38.000 0.239 0.000 1.235 272 I HN 0.118 nan 8.210 nan 0.000 0.423 273 L N 4.380 125.762 121.223 0.265 0.000 2.372 273 L HA 0.450 4.793 4.340 0.005 0.000 0.273 273 L C -0.680 176.290 176.870 0.167 0.000 0.989 273 L CA -0.243 54.681 54.840 0.139 0.000 0.841 273 L CB 1.808 43.906 42.059 0.065 0.000 1.225 273 L HN 0.496 nan 8.230 nan 0.000 0.414 274 S N 1.920 117.735 115.700 0.192 0.000 2.438 274 S HA 0.285 4.758 4.470 0.005 0.000 0.293 274 S C -0.072 174.620 174.600 0.152 0.000 1.141 274 S CA -0.662 57.654 58.200 0.193 0.000 1.080 274 S CB 1.202 64.559 63.200 0.261 0.000 0.978 274 S HN 0.738 nan 8.310 nan 0.000 0.479 275 c N 3.502 122.172 118.600 0.117 0.000 2.563 275 c HA 0.922 5.495 4.570 0.005 0.000 0.358 275 c C 0.797 174.894 174.090 0.011 0.000 1.336 275 c CA 0.474 56.835 56.329 0.053 0.000 2.454 275 c CB -0.380 42.154 42.510 0.039 0.000 2.448 275 c HN 1.055 nan 8.230 nan 0.000 0.670 276 G N 0.478 109.148 108.800 -0.217 0.000 2.321 276 G HA2 0.668 4.632 3.960 0.005 0.000 0.298 276 G HA3 0.668 4.632 3.960 0.005 0.000 0.298 276 G C -0.653 173.588 174.900 -1.098 0.000 1.385 276 G CA 0.131 45.017 45.100 -0.357 0.000 0.856 276 G HN 2.384 nan 8.290 nan 0.000 0.584 277 G N -1.863 106.402 108.800 -0.892 0.000 2.317 277 G HA2 0.491 4.454 3.960 0.005 0.000 0.293 277 G HA3 0.491 4.454 3.960 0.005 0.000 0.293 277 G C 0.588 175.300 174.900 -0.314 0.000 1.287 277 G CA -0.097 44.264 45.100 -1.233 0.000 0.850 277 G HN 1.114 nan 8.290 nan 0.000 0.515 278 L N 0.932 121.997 121.223 -0.263 0.000 2.141 278 L HA 0.226 4.570 4.340 0.005 0.000 0.209 278 L C 2.429 179.404 176.870 0.174 0.000 1.094 278 L CA 1.194 56.077 54.840 0.071 0.000 0.763 278 L CB -0.834 41.165 42.059 -0.101 0.000 0.908 278 L HN 0.792 nan 8.230 nan 0.000 0.437 282 W N 3.508 124.920 121.300 0.188 0.000 3.345 282 W HA 0.316 4.979 4.660 0.005 0.000 0.282 282 W C 0.037 176.597 176.519 0.068 0.000 1.302 282 W CA 0.409 57.905 57.345 0.253 0.000 1.724 282 W CB 0.188 29.709 29.460 0.100 0.000 1.104 282 W HN 0.186 nan 8.180 nan 0.000 0.694 283 L N 0.192 121.513 121.223 0.164 0.000 3.717 283 L HA -0.248 4.095 4.340 0.005 0.000 0.414 283 L C 0.264 177.026 176.870 -0.180 0.000 1.228 283 L CA 0.216 55.059 54.840 0.004 0.000 0.918 283 L CB -2.520 39.565 42.059 0.043 0.000 1.865 283 L HN -0.093 nan 8.230 nan 0.000 0.922 284 V N -3.994 115.739 119.914 -0.302 0.000 2.435 284 V HA 0.328 4.451 4.120 0.005 0.000 0.263 284 V C -1.279 174.541 176.094 -0.458 0.000 1.087 284 V CA -0.944 60.892 62.300 -0.772 0.000 1.253 284 V CB 0.487 31.417 31.823 -1.488 0.000 1.462 284 V HN -0.025 nan 8.190 nan 0.000 0.547 285 P HA 0.043 nan 4.420 nan 0.000 0.217 285 P C 1.821 179.092 177.300 -0.049 0.000 1.151 285 P CA 1.732 64.764 63.100 -0.113 0.000 0.828 285 P CB 0.130 31.788 31.700 -0.070 0.000 0.788 286 G N -1.697 107.080 108.800 -0.039 0.000 2.708 286 G HA2 -0.174 3.789 3.960 0.005 0.000 0.210 286 G HA3 -0.174 3.789 3.960 0.005 0.000 0.210 286 G C 0.583 175.646 174.900 0.273 0.000 1.141 286 G CA 0.008 45.164 45.100 0.092 0.000 0.788 286 G HN 0.200 nan 8.290 nan 0.000 0.531 287 W N 0.390 121.675 121.300 -0.025 0.000 2.863 287 W HA 0.243 4.906 4.660 0.004 0.000 0.258 287 W C 0.940 177.429 176.519 -0.050 0.000 1.298 287 W CA -0.664 56.658 57.345 -0.037 0.000 1.451 287 W CB -0.102 29.333 29.460 -0.041 0.000 1.107 287 W HN 0.194 nan 8.180 nan 0.000 0.641 288 R N -0.302 120.288 120.500 0.151 0.000 3.205 288 R HA -0.220 4.123 4.340 0.005 0.000 0.249 288 R C -0.594 175.713 176.300 0.013 0.000 0.937 288 R CA 0.445 56.574 56.100 0.047 0.000 0.641 288 R CB -2.702 27.619 30.300 0.036 0.000 1.114 288 R HN 0.172 nan 8.270 nan 0.000 0.451 289 L N -0.582 120.633 121.223 -0.014 0.000 2.354 289 L HA 0.888 5.232 4.340 0.005 0.000 0.269 289 L C 0.255 176.983 176.870 -0.237 0.000 1.005 289 L CA 0.106 54.908 54.840 -0.064 0.000 0.819 289 L CB 2.357 44.416 42.059 -0.001 0.000 1.311 289 L HN 0.320 nan 8.230 nan 0.000 0.423 290 G N 1.892 110.539 108.800 -0.255 0.000 2.523 290 G HA2 0.534 4.497 3.960 0.005 0.000 0.291 290 G HA3 0.534 4.497 3.960 0.005 0.000 0.291 290 G C -2.645 172.111 174.900 -0.241 0.000 1.450 290 G CA -0.313 44.447 45.100 -0.568 0.000 0.790 290 G HN 0.844 nan 8.290 nan 0.000 0.496 291 W N -0.447 120.851 121.300 -0.004 0.000 3.127 291 W HA 0.770 5.433 4.660 0.006 0.000 0.330 291 W C -1.030 175.477 176.519 -0.019 0.000 1.187 291 W CA -1.574 55.764 57.345 -0.011 0.000 1.198 291 W CB 0.921 30.381 29.460 -0.000 0.000 1.408 291 W HN 0.432 nan 8.180 nan 0.000 0.529 292 I N 3.310 124.012 120.570 0.221 0.000 2.371 292 I HA 0.216 4.390 4.170 0.005 0.000 0.290 292 I C -0.133 176.061 176.117 0.128 0.000 1.028 292 I CA -0.737 60.641 61.300 0.130 0.000 1.345 292 I CB 0.613 38.640 38.000 0.045 0.000 1.407 292 I HN 0.321 nan 8.210 nan 0.000 0.501 293 L N 7.899 129.180 121.223 0.097 0.000 2.276 293 L HA 0.507 4.850 4.340 0.005 0.000 0.286 293 L C -0.191 176.535 176.870 -0.242 0.000 1.024 293 L CA -0.494 54.299 54.840 -0.078 0.000 0.826 293 L CB 0.708 42.755 42.059 -0.020 0.000 1.211 293 L HN 0.459 nan 8.230 nan 0.000 0.422 294 I N 2.928 123.305 120.570 -0.321 0.000 2.519 294 I HA 0.172 4.345 4.170 0.005 0.000 0.287 294 I C 0.153 175.993 176.117 -0.462 0.000 1.047 294 I CA -0.214 60.883 61.300 -0.339 0.000 1.381 294 I CB 0.515 38.332 38.000 -0.305 0.000 1.417 294 I HN 0.538 nan 8.210 nan 0.000 0.540 295 H N 3.549 122.626 119.070 0.012 0.000 2.514 295 H HA 0.172 4.731 4.556 0.005 0.000 0.226 295 H C -1.203 174.265 175.328 0.233 0.000 1.421 295 H CA -0.686 55.429 56.048 0.112 0.000 1.394 295 H CB 0.578 30.409 29.762 0.115 0.000 1.701 295 H HN 0.529 nan 8.280 nan 0.000 0.515 296 D N 2.328 122.916 120.400 0.313 0.000 2.339 296 D HA 0.094 4.737 4.640 0.005 0.000 0.241 296 D C -0.022 176.425 176.300 0.245 0.000 1.183 296 D CA -0.350 53.921 54.000 0.453 0.000 0.859 296 D CB 0.626 41.703 40.800 0.463 0.000 1.067 296 D HN 0.180 nan 8.370 nan 0.000 0.484 297 R N 4.585 125.199 120.500 0.190 0.000 2.360 297 R HA 0.484 4.827 4.340 0.005 0.000 0.318 297 R C 0.199 176.534 176.300 0.058 0.000 0.950 297 R CA -0.738 55.425 56.100 0.105 0.000 0.837 297 R CB 1.110 31.458 30.300 0.080 0.000 1.165 297 R HN 0.489 nan 8.270 nan 0.000 0.458 298 R N 0.960 121.490 120.500 0.049 0.000 3.763 298 R HA -0.158 4.185 4.340 0.005 0.000 0.449 298 R C -0.671 175.643 176.300 0.023 0.000 1.030 298 R CA 0.771 56.885 56.100 0.023 0.000 1.126 298 R CB -1.893 28.406 30.300 -0.002 0.000 1.786 298 R HN 0.974 nan 8.270 nan 0.000 0.522 299 D N -1.225 119.209 120.400 0.057 0.000 2.911 299 D HA -0.219 4.424 4.640 0.005 0.000 0.227 299 D C 0.988 177.309 176.300 0.034 0.000 1.164 299 D CA 1.232 55.271 54.000 0.065 0.000 0.782 299 D CB -0.570 40.260 40.800 0.049 0.000 1.094 299 D HN 0.405 nan 8.370 nan 0.000 0.425 300 I N -0.713 119.841 120.570 -0.027 0.000 2.315 300 I HA -0.129 4.044 4.170 0.005 0.000 0.248 300 I C 1.878 177.946 176.117 -0.082 0.000 1.117 300 I CA 1.052 62.284 61.300 -0.112 0.000 1.404 300 I CB -0.240 37.617 38.000 -0.237 0.000 1.071 300 I HN 0.092 nan 8.210 nan 0.000 0.419 301 F N 0.630 120.594 119.950 0.024 0.000 2.049 301 F HA 0.319 4.848 4.527 0.003 0.000 0.288 301 F C 2.014 177.826 175.800 0.020 0.000 1.141 301 F CA 0.864 58.879 58.000 0.024 0.000 1.165 301 F CB -1.349 37.669 39.000 0.029 0.000 1.012 301 F HN 0.180 nan 8.300 nan 0.000 0.475 302 G N 0.326 109.287 108.800 0.269 0.000 2.692 302 G HA2 -0.342 3.622 3.960 0.005 0.000 0.248 302 G HA3 -0.342 3.622 3.960 0.005 0.000 0.248 302 G C 0.534 175.494 174.900 0.100 0.000 1.340 302 G CA 0.276 45.459 45.100 0.139 0.000 0.896 302 G HN 0.306 nan 8.290 nan 0.000 0.570 303 N N 0.644 119.382 118.700 0.063 0.000 2.381 303 N HA -0.013 4.731 4.740 0.005 0.000 0.182 303 N C 1.994 177.530 175.510 0.043 0.000 1.025 303 N CA 1.339 54.413 53.050 0.040 0.000 0.888 303 N CB -0.107 38.398 38.487 0.029 0.000 0.965 303 N HN 0.592 nan 8.380 nan 0.000 0.438 304 E N 0.248 120.484 120.200 0.060 0.000 2.110 304 E HA -0.121 4.232 4.350 0.005 0.000 0.193 304 E C 1.658 178.300 176.600 0.070 0.000 0.988 304 E CA 0.628 57.064 56.400 0.060 0.000 0.804 304 E CB -0.039 29.698 29.700 0.061 0.000 0.745 304 E HN 0.303 nan 8.360 nan 0.000 0.458 305 I N 0.845 121.476 120.570 0.102 0.000 2.494 305 I HA -0.133 4.040 4.170 0.005 0.000 0.250 305 I C 2.239 178.361 176.117 0.009 0.000 1.112 305 I CA 0.797 62.154 61.300 0.095 0.000 1.438 305 I CB -0.010 38.129 38.000 0.233 0.000 1.111 305 I HN -0.105 nan 8.210 nan 0.000 0.431 306 R N 0.478 120.966 120.500 -0.020 0.000 2.119 306 R HA -0.225 4.118 4.340 0.005 0.000 0.246 306 R C 1.733 178.018 176.300 -0.025 0.000 1.146 306 R CA 1.978 58.048 56.100 -0.050 0.000 0.962 306 R CB -0.800 29.476 30.300 -0.041 0.000 0.863 306 R HN 0.380 nan 8.270 nan 0.000 0.442 307 D N -0.325 120.073 120.400 -0.004 0.000 2.178 307 D HA -0.088 4.555 4.640 0.005 0.000 0.201 307 D C 1.909 178.210 176.300 0.001 0.000 0.980 307 D CA 1.404 55.404 54.000 0.000 0.000 0.842 307 D CB -0.508 40.296 40.800 0.008 0.000 0.948 307 D HN 0.399 nan 8.370 nan 0.000 0.472 308 G N 0.434 109.239 108.800 0.007 0.000 2.450 308 G HA2 -0.197 3.766 3.960 0.005 0.000 0.220 308 G HA3 -0.197 3.766 3.960 0.005 0.000 0.220 308 G C 1.398 176.300 174.900 0.003 0.000 1.130 308 G CA 0.358 45.465 45.100 0.011 0.000 0.760 308 G HN 0.163 nan 8.290 nan 0.000 0.557 309 L N 0.503 121.720 121.223 -0.009 0.000 2.068 309 L HA 0.051 4.394 4.340 0.005 0.000 0.204 309 L C 3.173 180.036 176.870 -0.011 0.000 1.076 309 L CA 0.779 55.611 54.840 -0.014 0.000 0.753 309 L CB -1.285 40.754 42.059 -0.033 0.000 0.910 309 L HN 0.116 nan 8.230 nan 0.000 0.439 310 V N -0.001 119.905 119.914 -0.014 0.000 2.332 310 V HA -0.294 3.829 4.120 0.005 0.000 0.248 310 V C 2.580 178.668 176.094 -0.011 0.000 1.055 310 V CA 1.639 63.931 62.300 -0.012 0.000 1.038 310 V CB -0.629 31.187 31.823 -0.011 0.000 0.651 310 V HN 0.385 nan 8.190 nan 0.000 0.450 311 K N -0.398 119.997 120.400 -0.007 0.000 2.057 311 K HA -0.052 4.271 4.320 0.005 0.000 0.206 311 K C 2.125 178.721 176.600 -0.007 0.000 1.050 311 K CA 1.280 57.563 56.287 -0.007 0.000 0.935 311 K CB -0.243 32.255 32.500 -0.002 0.000 0.715 311 K HN 0.329 nan 8.250 nan 0.000 0.439 312 L N 0.197 121.417 121.223 -0.004 0.000 2.141 312 L HA -0.157 4.186 4.340 0.005 0.000 0.209 312 L C 2.493 179.360 176.870 -0.005 0.000 1.094 312 L CA 0.794 55.633 54.840 -0.002 0.000 0.763 312 L CB -0.307 41.754 42.059 0.004 0.000 0.908 312 L HN 0.204 nan 8.230 nan 0.000 0.437 313 S N -0.211 115.485 115.700 -0.008 0.000 2.383 313 S HA -0.261 4.212 4.470 0.005 0.000 0.229 313 S C 1.808 176.399 174.600 -0.016 0.000 1.030 313 S CA 1.372 59.566 58.200 -0.010 0.000 1.002 313 S CB -0.138 63.055 63.200 -0.011 0.000 0.829 313 S HN 0.489 nan 8.310 nan 0.000 0.467 314 Q N 0.097 119.884 119.800 -0.021 0.000 2.561 314 Q HA -0.015 4.328 4.340 0.005 0.000 0.217 314 Q C 2.090 178.073 176.000 -0.028 0.000 0.980 314 Q CA 0.436 56.220 55.803 -0.031 0.000 0.927 314 Q CB -0.084 28.633 28.738 -0.034 0.000 0.980 314 Q HN 0.500 nan 8.270 nan 0.000 0.525 315 R N 0.383 120.872 120.500 -0.018 0.000 2.055 315 R HA -0.055 4.289 4.340 0.005 0.000 0.226 315 R C 1.268 177.560 176.300 -0.014 0.000 1.135 315 R CA 1.045 57.136 56.100 -0.015 0.000 0.959 315 R CB 0.350 30.645 30.300 -0.008 0.000 0.854 315 R HN 0.176 nan 8.270 nan 0.000 0.431 316 I N 0.309 120.873 120.570 -0.010 0.000 4.018 316 I HA 0.103 4.276 4.170 0.005 0.000 0.337 316 I C 0.340 176.454 176.117 -0.006 0.000 1.327 316 I CA 0.042 61.338 61.300 -0.006 0.000 1.100 316 I CB 0.035 38.033 38.000 -0.003 0.000 1.025 316 I HN 0.189 nan 8.210 nan 0.000 0.396 317 L N 1.157 122.372 121.223 -0.014 0.000 4.089 317 L HA -0.211 4.133 4.340 0.005 0.000 0.408 317 L C 0.951 177.812 176.870 -0.016 0.000 1.184 317 L CA 0.760 55.589 54.840 -0.019 0.000 0.947 317 L CB -1.731 40.317 42.059 -0.019 0.000 2.066 317 L HN 0.581 nan 8.230 nan 0.000 0.851 318 G N -2.291 106.500 108.800 -0.016 0.000 2.598 318 G HA2 -0.201 3.762 3.960 0.005 0.000 0.244 318 G HA3 -0.201 3.762 3.960 0.005 0.000 0.244 318 G C -2.386 172.501 174.900 -0.022 0.000 1.302 318 G CA -0.198 44.889 45.100 -0.020 0.000 0.903 318 G HN 0.382 nan 8.290 nan 0.000 0.575 319 P HA 0.521 nan 4.420 nan 0.000 0.301 319 P C 0.052 177.325 177.300 -0.046 0.000 1.309 319 P CA -0.388 62.694 63.100 -0.031 0.000 0.782 319 P CB 1.050 32.736 31.700 -0.022 0.000 1.282 320 C N 0.640 119.914 119.300 -0.044 0.000 2.637 320 C HA 0.177 4.641 4.460 0.005 0.000 0.418 320 C C 2.266 177.218 174.990 -0.064 0.000 1.319 320 C CA 0.765 59.749 59.018 -0.056 0.000 1.949 320 C CB -1.032 26.663 27.740 -0.074 0.000 2.639 320 C HN 0.728 nan 8.230 nan 0.000 0.594 321 T N 3.700 118.227 114.554 -0.044 0.000 2.951 321 T HA -0.080 4.273 4.350 0.005 0.000 0.268 321 T C 1.681 176.404 174.700 0.039 0.000 1.073 321 T CA 0.889 62.997 62.100 0.014 0.000 1.134 321 T CB -0.152 68.791 68.868 0.125 0.000 0.884 321 T HN 0.664 nan 8.240 nan 0.000 0.479 322 I N 1.683 122.232 120.570 -0.035 0.000 2.286 322 I HA -0.083 4.090 4.170 0.005 0.000 0.248 322 I C 2.581 178.588 176.117 -0.183 0.000 1.115 322 I CA 0.759 61.993 61.300 -0.110 0.000 1.392 322 I CB -1.252 36.665 38.000 -0.137 0.000 1.065 322 I HN 0.191 nan 8.210 nan 0.000 0.418 323 V N 0.257 120.079 119.914 -0.153 0.000 2.548 323 V HA -0.222 3.901 4.120 0.005 0.000 0.249 323 V C 2.464 178.501 176.094 -0.095 0.000 1.055 323 V CA 1.317 63.538 62.300 -0.132 0.000 1.065 323 V CB -0.707 31.072 31.823 -0.073 0.000 0.681 323 V HN 0.424 nan 8.190 nan 0.000 0.462 324 Q N 0.127 119.887 119.800 -0.066 0.000 2.123 324 Q HA -0.043 4.300 4.340 0.005 0.000 0.199 324 Q C 2.401 178.339 176.000 -0.104 0.000 0.966 324 Q CA 1.476 57.279 55.803 0.000 0.000 0.845 324 Q CB -0.509 28.271 28.738 0.070 0.000 0.907 324 Q HN 0.703 nan 8.270 nan 0.000 0.439 325 G N 0.882 109.456 108.800 -0.377 0.000 2.545 325 G HA2 -0.309 3.654 3.960 0.005 0.000 0.217 325 G HA3 -0.309 3.654 3.960 0.005 0.000 0.217 325 G C 1.411 175.986 174.900 -0.541 0.000 1.218 325 G CA 0.936 45.356 45.100 -1.133 0.000 0.787 325 G HN 0.443 nan 8.290 nan 0.000 0.571 326 A N -0.178 122.432 122.820 -0.349 0.000 2.178 326 A HA 0.165 4.488 4.320 0.005 0.000 0.218 326 A C 2.255 179.747 177.584 -0.152 0.000 1.157 326 A CA 1.355 53.269 52.037 -0.204 0.000 0.689 326 A CB -0.283 18.616 19.000 -0.170 0.000 0.787 326 A HN 0.376 nan 8.150 nan 0.000 0.465 327 L N 0.463 121.599 121.223 -0.146 0.000 2.012 327 L HA -0.188 4.155 4.340 0.005 0.000 0.210 327 L C 2.376 179.168 176.870 -0.129 0.000 1.073 327 L CA 2.675 57.441 54.840 -0.124 0.000 0.748 327 L CB -0.647 41.373 42.059 -0.064 0.000 0.891 327 L HN 0.533 nan 8.230 nan 0.000 0.431 328 K N -1.530 118.810 120.400 -0.100 0.000 2.074 328 K HA -0.219 4.104 4.320 0.005 0.000 0.209 328 K C 2.288 178.854 176.600 -0.057 0.000 1.048 328 K CA 1.913 58.159 56.287 -0.068 0.000 0.926 328 K CB -0.371 32.106 32.500 -0.039 0.000 0.713 328 K HN 0.370 nan 8.250 nan 0.000 0.444 329 S N -0.023 115.640 115.700 -0.063 0.000 2.395 329 S HA 0.020 4.493 4.470 0.005 0.000 0.225 329 S C 1.895 176.468 174.600 -0.045 0.000 1.027 329 S CA 0.650 58.825 58.200 -0.040 0.000 0.965 329 S CB -0.238 62.940 63.200 -0.037 0.000 0.812 329 S HN 0.386 nan 8.310 nan 0.000 0.482 330 I N 1.745 122.262 120.570 -0.089 0.000 2.163 330 I HA -0.224 3.949 4.170 0.005 0.000 0.243 330 I C 2.202 178.287 176.117 -0.053 0.000 1.085 330 I CA 1.305 62.540 61.300 -0.109 0.000 1.347 330 I CB -0.426 37.422 38.000 -0.254 0.000 1.044 330 I HN 0.327 nan 8.210 nan 0.000 0.408 331 L N -0.239 120.908 121.223 -0.128 0.000 2.046 331 L HA -0.250 4.094 4.340 0.005 0.000 0.208 331 L C 2.388 179.318 176.870 0.099 0.000 1.077 331 L CA 1.612 56.386 54.840 -0.109 0.000 0.747 331 L CB -0.571 41.313 42.059 -0.291 0.000 0.896 331 L HN 0.343 nan 8.230 nan 0.000 0.432 332 Q N -0.914 118.931 119.800 0.075 0.000 2.402 332 Q HA 0.045 4.388 4.340 0.005 0.000 0.206 332 Q C 1.618 177.678 176.000 0.101 0.000 0.919 332 Q CA 0.340 56.210 55.803 0.111 0.000 0.923 332 Q CB 0.505 29.285 28.738 0.069 0.000 1.048 332 Q HN 0.374 nan 8.270 nan 0.000 0.515 333 R N -0.599 119.947 120.500 0.077 0.000 2.476 333 R HA 0.188 4.531 4.340 0.005 0.000 0.276 333 R C -0.143 176.181 176.300 0.042 0.000 0.941 333 R CA 0.094 56.224 56.100 0.050 0.000 1.088 333 R CB 1.076 31.387 30.300 0.019 0.000 1.216 333 R HN -0.036 nan 8.270 nan 0.000 0.533 334 T N 4.755 119.359 114.554 0.084 0.000 2.761 334 T HA 0.197 4.550 4.350 0.005 0.000 0.296 334 T C -2.203 172.508 174.700 0.018 0.000 0.934 334 T CA -1.047 61.062 62.100 0.015 0.000 1.091 334 T CB 1.427 70.354 68.868 0.098 0.000 0.896 334 T HN 0.057 nan 8.240 nan 0.000 0.515 335 P HA 0.217 nan 4.420 nan 0.000 0.279 335 P C 0.732 178.011 177.300 -0.034 0.000 1.239 335 P CA -0.489 62.610 63.100 -0.000 0.000 0.789 335 P CB 0.947 32.646 31.700 -0.002 0.000 0.933 336 Q N 1.793 121.648 119.800 0.091 0.000 2.181 336 Q HA -0.178 4.165 4.340 0.005 0.000 0.205 336 Q C 1.721 177.765 176.000 0.075 0.000 0.980 336 Q CA 1.539 57.449 55.803 0.179 0.000 0.862 336 Q CB -0.205 28.657 28.738 0.207 0.000 0.905 336 Q HN 0.649 nan 8.270 nan 0.000 0.429 337 E N -0.039 120.186 120.200 0.041 0.000 2.333 337 E HA -0.204 4.149 4.350 0.005 0.000 0.200 337 E C 1.701 178.303 176.600 0.003 0.000 1.010 337 E CA 0.800 57.214 56.400 0.023 0.000 0.841 337 E CB -0.616 29.098 29.700 0.024 0.000 0.757 337 E HN 0.371 nan 8.360 nan 0.000 0.508 338 F N 1.712 121.527 119.950 -0.225 0.000 2.074 338 F HA -0.138 4.392 4.527 0.005 0.000 0.293 338 F C 1.913 177.559 175.800 -0.257 0.000 1.116 338 F CA 1.132 58.948 58.000 -0.307 0.000 1.212 338 F CB -0.514 38.198 39.000 -0.480 0.000 0.998 338 F HN -0.183 nan 8.300 nan 0.000 0.471 339 Y N 1.244 121.388 120.300 -0.260 0.000 2.070 339 Y HA -0.257 4.296 4.550 0.005 0.000 0.280 339 Y C 2.690 178.447 175.900 -0.239 0.000 1.148 339 Y CA 1.428 59.314 58.100 -0.356 0.000 1.125 339 Y CB -1.662 36.701 38.460 -0.161 0.000 0.975 339 Y HN 0.119 nan 8.280 nan 0.000 0.492 340 Q N 0.581 120.413 119.800 0.054 0.000 2.082 340 Q HA -0.240 4.103 4.340 0.005 0.000 0.211 340 Q C 1.764 177.740 176.000 -0.041 0.000 1.002 340 Q CA 1.907 57.719 55.803 0.015 0.000 0.868 340 Q CB -0.935 27.822 28.738 0.032 0.000 0.931 340 Q HN 0.532 nan 8.270 nan 0.000 0.414 341 D N 0.006 120.358 120.400 -0.080 0.000 2.116 341 D HA -0.117 4.526 4.640 0.005 0.000 0.193 341 D C 1.949 178.184 176.300 -0.108 0.000 0.998 341 D CA 1.881 55.827 54.000 -0.090 0.000 0.836 341 D CB -0.362 40.365 40.800 -0.120 0.000 0.951 341 D HN 0.308 nan 8.370 nan 0.000 0.449 342 T N 1.044 115.467 114.554 -0.219 0.000 2.643 342 T HA -0.060 4.293 4.350 0.005 0.000 0.264 342 T C 2.261 176.874 174.700 -0.144 0.000 1.045 342 T CA 0.674 62.639 62.100 -0.225 0.000 1.155 342 T CB -0.389 68.232 68.868 -0.412 0.000 0.863 342 T HN 0.119 nan 8.240 nan 0.000 0.420 343 L N 0.793 121.918 121.223 -0.163 0.000 2.141 343 L HA -0.061 4.282 4.340 0.005 0.000 0.209 343 L C 2.915 179.663 176.870 -0.203 0.000 1.094 343 L CA 0.699 55.412 54.840 -0.211 0.000 0.763 343 L CB -0.706 41.320 42.059 -0.055 0.000 0.908 343 L HN 0.230 nan 8.230 nan 0.000 0.437 344 S N 0.230 115.881 115.700 -0.081 0.000 2.359 344 S HA -0.253 4.221 4.470 0.005 0.000 0.222 344 S C 1.802 176.366 174.600 -0.059 0.000 1.038 344 S CA 1.850 60.026 58.200 -0.040 0.000 1.051 344 S CB -0.423 62.777 63.200 0.000 0.000 0.944 344 S HN 0.473 nan 8.310 nan 0.000 0.433 345 F N 1.425 121.272 119.950 -0.172 0.000 2.451 345 F HA 0.111 4.641 4.527 0.005 0.000 0.299 345 F C 1.466 177.121 175.800 -0.241 0.000 1.101 345 F CA 0.845 58.743 58.000 -0.170 0.000 1.436 345 F CB -0.098 38.816 39.000 -0.144 0.000 1.074 345 F HN 0.107 nan 8.300 nan 0.000 0.553 346 L N -0.156 120.781 121.223 -0.477 0.000 2.529 346 L HA 0.015 4.359 4.340 0.005 0.000 0.223 346 L C 2.143 178.459 176.870 -0.923 0.000 1.113 346 L CA 0.380 54.762 54.840 -0.764 0.000 0.861 346 L CB -0.312 41.271 42.059 -0.793 0.000 1.012 346 L HN 0.049 nan 8.230 nan 0.000 0.461 347 K N 0.102 120.120 120.400 -0.637 0.000 2.029 347 K HA -0.023 4.300 4.320 0.005 0.000 0.205 347 K C 2.184 178.695 176.600 -0.148 0.000 1.042 347 K CA 1.441 57.627 56.287 -0.169 0.000 0.949 347 K CB -0.120 32.435 32.500 0.092 0.000 0.740 347 K HN -0.076 nan 8.250 nan 0.000 0.442 348 S N 0.781 116.363 115.700 -0.196 0.000 2.359 348 S HA -0.208 4.265 4.470 0.005 0.000 0.223 348 S C 1.859 176.335 174.600 -0.207 0.000 1.039 348 S CA 1.959 60.062 58.200 -0.161 0.000 1.042 348 S CB -0.686 62.431 63.200 -0.139 0.000 0.915 348 S HN 0.508 nan 8.310 nan 0.000 0.439 349 N N 0.850 119.315 118.700 -0.392 0.000 2.188 349 N HA -0.034 4.709 4.740 0.005 0.000 0.184 349 N C 1.675 177.063 175.510 -0.204 0.000 1.018 349 N CA 1.038 53.866 53.050 -0.369 0.000 0.858 349 N CB -0.299 37.784 38.487 -0.674 0.000 0.989 349 N HN 0.365 nan 8.380 nan 0.000 0.426 350 A N 0.527 123.234 122.820 -0.188 0.000 1.877 350 A HA -0.158 4.165 4.320 0.005 0.000 0.216 350 A C 1.784 179.397 177.584 0.048 0.000 1.186 350 A CA 1.863 53.879 52.037 -0.034 0.000 0.620 350 A CB -0.643 18.387 19.000 0.049 0.000 0.822 350 A HN 0.316 nan 8.150 nan 0.000 0.443 351 D N -0.442 119.968 120.400 0.017 0.000 2.117 351 D HA -0.135 4.508 4.640 0.005 0.000 0.197 351 D C 1.860 178.206 176.300 0.077 0.000 0.987 351 D CA 1.370 55.396 54.000 0.043 0.000 0.829 351 D CB -0.464 40.336 40.800 -0.002 0.000 0.961 351 D HN 0.366 nan 8.370 nan 0.000 0.460 352 L N 0.348 121.582 121.223 0.018 0.000 2.012 352 L HA -0.156 4.188 4.340 0.005 0.000 0.210 352 L C 2.318 179.211 176.870 0.038 0.000 1.073 352 L CA 1.688 56.538 54.840 0.016 0.000 0.748 352 L CB -0.919 41.124 42.059 -0.026 0.000 0.891 352 L HN 0.178 nan 8.230 nan 0.000 0.431 353 C N -1.235 118.086 119.300 0.035 0.000 2.446 353 C HA -0.177 4.286 4.460 0.005 0.000 0.277 353 C C 2.712 177.740 174.990 0.064 0.000 1.275 353 C CA 0.831 59.873 59.018 0.040 0.000 1.727 353 C CB -1.098 26.661 27.740 0.032 0.000 2.010 353 C HN 0.727 nan 8.230 nan 0.000 0.486 354 Y N 1.586 121.881 120.300 -0.008 0.000 2.089 354 Y HA 0.062 4.615 4.550 0.005 0.000 0.282 354 Y C 2.364 178.261 175.900 -0.004 0.000 1.139 354 Y CA 2.174 60.272 58.100 -0.003 0.000 1.123 354 Y CB -0.924 37.535 38.460 -0.001 0.000 0.980 354 Y HN 0.295 nan 8.280 nan 0.000 0.493 355 G N 0.165 109.124 108.800 0.265 0.000 2.586 355 G HA2 -0.392 3.571 3.960 0.005 0.000 0.218 355 G HA3 -0.392 3.571 3.960 0.005 0.000 0.218 355 G C 1.815 176.713 174.900 -0.004 0.000 1.216 355 G CA 1.612 46.800 45.100 0.146 0.000 0.786 355 G HN 0.645 nan 8.290 nan 0.000 0.583 356 A N -0.149 122.673 122.820 0.004 0.000 1.908 356 A HA 0.056 4.379 4.320 0.005 0.000 0.218 356 A C 2.407 179.971 177.584 -0.033 0.000 1.181 356 A CA 1.706 53.739 52.037 -0.007 0.000 0.627 356 A CB -0.394 18.611 19.000 0.009 0.000 0.818 356 A HN 0.322 nan 8.150 nan 0.000 0.445 357 L N -0.827 120.358 121.223 -0.065 0.000 2.109 357 L HA -0.020 4.323 4.340 0.005 0.000 0.207 357 L C 2.753 179.534 176.870 -0.148 0.000 1.086 357 L CA 2.000 56.795 54.840 -0.076 0.000 0.760 357 L CB -0.795 41.222 42.059 -0.071 0.000 0.910 357 L HN 0.366 nan 8.230 nan 0.000 0.437 358 S N -1.152 114.389 115.700 -0.265 0.000 2.402 358 S HA -0.092 4.381 4.470 0.005 0.000 0.229 358 S C 2.160 176.676 174.600 -0.140 0.000 1.021 358 S CA 0.941 58.971 58.200 -0.283 0.000 0.974 358 S CB -0.110 62.806 63.200 -0.474 0.000 0.800 358 S HN 0.464 nan 8.310 nan 0.000 0.484 359 A N 1.122 123.887 122.820 -0.091 0.000 1.933 359 A HA 0.084 4.408 4.320 0.005 0.000 0.218 359 A C 0.971 178.524 177.584 -0.051 0.000 1.175 359 A CA 0.689 52.697 52.037 -0.049 0.000 0.628 359 A CB -0.605 18.382 19.000 -0.022 0.000 0.814 359 A HN 0.543 nan 8.150 nan 0.000 0.444 360 I N 1.604 122.147 120.570 -0.045 0.000 2.648 360 I HA 0.098 4.271 4.170 0.005 0.000 0.284 360 I C -2.134 173.930 176.117 -0.088 0.000 1.153 360 I CA -1.557 59.724 61.300 -0.031 0.000 1.426 360 I CB 0.892 38.911 38.000 0.031 0.000 1.381 360 I HN 0.154 nan 8.210 nan 0.000 0.571 361 P HA 0.264 nan 4.420 nan 0.000 0.293 361 P C 0.387 177.416 177.300 -0.453 0.000 1.300 361 P CA -0.088 62.782 63.100 -0.384 0.000 0.792 361 P CB 1.481 32.842 31.700 -0.565 0.000 0.925 362 G N 2.281 110.879 108.800 -0.338 0.000 2.211 362 G HA2 -0.129 3.834 3.960 0.005 0.000 0.201 362 G HA3 -0.129 3.834 3.960 0.005 0.000 0.201 362 G C -0.452 174.604 174.900 0.261 0.000 0.997 362 G CA -0.364 44.745 45.100 0.015 0.000 0.652 362 G HN 0.472 nan 8.290 nan 0.000 0.500 363 L N 0.108 121.358 121.223 0.045 0.000 2.381 363 L HA 0.752 5.095 4.340 0.005 0.000 0.268 363 L C -0.573 176.216 176.870 -0.135 0.000 0.997 363 L CA -1.097 53.715 54.840 -0.047 0.000 0.818 363 L CB 2.077 44.139 42.059 0.005 0.000 1.310 363 L HN -0.138 nan 8.230 nan 0.000 0.416 364 Q N 2.450 122.116 119.800 -0.222 0.000 2.700 364 Q HA 0.359 4.702 4.340 0.005 0.000 0.249 364 Q C -2.515 173.349 176.000 -0.227 0.000 1.033 364 Q CA -1.949 53.731 55.803 -0.205 0.000 0.804 364 Q CB 1.350 29.998 28.738 -0.149 0.000 1.164 364 Q HN 0.245 nan 8.270 nan 0.000 0.500 365 P HA 0.043 nan 4.420 nan 0.000 0.271 365 P C -0.390 176.872 177.300 -0.063 0.000 1.226 365 P CA -0.085 62.876 63.100 -0.231 0.000 0.765 365 P CB 0.837 32.271 31.700 -0.444 0.000 0.835 366 V N 5.355 125.337 119.914 0.113 0.000 2.385 366 V HA 0.229 4.352 4.120 0.005 0.000 0.269 366 V C 1.075 177.365 176.094 0.327 0.000 1.043 366 V CA -0.595 61.826 62.300 0.202 0.000 0.906 366 V CB 0.437 32.331 31.823 0.117 0.000 0.995 366 V HN 0.498 nan 8.190 nan 0.000 0.467 367 R N 6.830 127.562 120.500 0.386 0.000 2.502 367 R HA 0.129 4.472 4.340 0.005 0.000 0.292 367 R C -2.227 174.124 176.300 0.085 0.000 0.998 367 R CA -0.781 55.407 56.100 0.147 0.000 1.056 367 R CB 0.606 30.713 30.300 -0.321 0.000 0.939 367 R HN 0.509 nan 8.270 nan 0.000 0.411 368 P HA 0.197 nan 4.420 nan 0.000 0.287 368 P C -0.793 176.424 177.300 -0.137 0.000 1.270 368 P CA -0.507 62.612 63.100 0.032 0.000 0.844 368 P CB 1.925 33.683 31.700 0.097 0.000 1.068 369 S N -0.334 115.214 115.700 -0.253 0.000 2.505 369 S HA 0.427 4.900 4.470 0.005 0.000 0.216 369 S C 0.793 174.820 174.600 -0.956 0.000 1.018 369 S CA 0.304 58.178 58.200 -0.543 0.000 0.911 369 S CB 0.344 63.360 63.200 -0.307 0.000 0.818 369 S HN 0.833 nan 8.310 nan 0.000 0.497 370 G N -0.153 108.379 108.800 -0.445 0.000 2.554 370 G HA2 0.660 4.623 3.960 0.005 0.000 0.306 370 G HA3 0.660 4.623 3.960 0.005 0.000 0.306 370 G C -0.426 174.550 174.900 0.127 0.000 1.320 370 G CA 0.108 45.207 45.100 -0.002 0.000 0.800 370 G HN 0.752 nan 8.290 nan 0.000 0.481 371 A N -1.000 121.822 122.820 0.004 0.000 5.953 371 A HA -0.048 4.275 4.320 0.005 0.000 0.267 371 A C 0.974 178.349 177.584 -0.347 0.000 2.116 371 A CA 2.244 54.051 52.037 -0.383 0.000 0.711 371 A CB -1.423 17.089 19.000 -0.813 0.000 1.100 371 A HN 1.730 nan 8.150 nan 0.000 0.364 372 M N -1.491 117.677 119.600 -0.719 0.000 2.625 372 M HA 0.444 4.927 4.480 0.005 0.000 0.396 372 M C -0.803 174.931 176.300 -0.945 0.000 1.174 372 M CA 0.187 55.031 55.300 -0.761 0.000 0.898 372 M CB 0.397 32.600 32.600 -0.662 0.000 1.450 372 M HN 0.584 nan 8.290 nan 0.000 0.522 373 Y N 1.146 121.370 120.300 -0.127 0.000 2.669 373 Y HA 0.835 5.389 4.550 0.006 0.000 0.335 373 Y C -0.682 175.171 175.900 -0.078 0.000 1.116 373 Y CA -1.813 56.227 58.100 -0.100 0.000 1.081 373 Y CB 1.303 39.669 38.460 -0.158 0.000 1.297 373 Y HN 0.083 nan 8.280 nan 0.000 0.484 374 L N -0.654 120.644 121.223 0.125 0.000 2.469 374 L HA 0.763 5.106 4.340 0.005 0.000 0.256 374 L C -1.440 175.438 176.870 0.013 0.000 1.006 374 L CA -1.181 53.707 54.840 0.081 0.000 0.832 374 L CB 2.065 44.191 42.059 0.113 0.000 1.421 374 L HN 0.467 nan 8.230 nan 0.000 0.410 375 M N 2.417 122.054 119.600 0.062 0.000 2.336 375 M HA 0.654 5.137 4.480 0.005 0.000 0.342 375 M C -0.869 175.435 176.300 0.007 0.000 1.128 375 M CA -0.556 54.770 55.300 0.043 0.000 1.016 375 M CB 1.908 34.607 32.600 0.166 0.000 1.665 375 M HN 0.563 nan 8.290 nan 0.000 0.445 376 V N 1.388 121.059 119.914 -0.405 0.000 2.581 376 V HA 0.823 4.947 4.120 0.005 0.000 0.303 376 V C 0.471 175.952 176.094 -1.022 0.000 1.041 376 V CA -0.923 60.985 62.300 -0.654 0.000 0.907 376 V CB 1.742 32.999 31.823 -0.942 0.000 0.994 376 V HN 0.990 nan 8.190 nan 0.000 0.442 377 G N 3.153 111.292 108.800 -1.102 0.000 2.422 377 G HA2 0.651 4.615 3.960 0.005 0.000 0.317 377 G HA3 0.651 4.615 3.960 0.005 0.000 0.317 377 G C -0.562 173.816 174.900 -0.870 0.000 1.210 377 G CA -0.636 43.281 45.100 -1.971 0.000 0.930 377 G HN 0.678 nan 8.290 nan 0.000 0.468 378 I N 2.379 122.538 120.570 -0.685 0.000 2.406 378 I HA 0.024 4.198 4.170 0.005 0.000 0.293 378 I C 0.297 176.405 176.117 -0.015 0.000 1.101 378 I CA -0.047 61.060 61.300 -0.322 0.000 1.334 378 I CB 0.618 38.369 38.000 -0.416 0.000 1.421 378 I HN 0.557 nan 8.210 nan 0.000 0.513 379 E N 7.156 127.451 120.200 0.158 0.000 1.795 379 E HA 0.059 4.412 4.350 0.005 0.000 0.261 379 E C -0.053 176.820 176.600 0.456 0.000 1.238 379 E CA -0.399 56.156 56.400 0.259 0.000 1.001 379 E CB 0.152 29.958 29.700 0.176 0.000 1.065 379 E HN 0.464 nan 8.360 nan 0.000 0.418 380 M N 3.151 122.974 119.600 0.371 0.000 3.752 380 M HA -0.038 4.445 4.480 0.005 0.000 0.169 380 M C 0.019 176.517 176.300 0.331 0.000 1.684 380 M CA 0.552 56.089 55.300 0.396 0.000 1.778 380 M CB -0.977 31.793 32.600 0.282 0.000 1.250 380 M HN 0.350 nan 8.290 nan 0.000 0.510 381 E N -1.511 118.932 120.200 0.407 0.000 2.441 381 E HA 0.170 4.523 4.350 0.005 0.000 0.212 381 E C 0.844 177.582 176.600 0.229 0.000 0.840 381 E CA 0.669 57.265 56.400 0.327 0.000 1.143 381 E CB 0.207 30.135 29.700 0.380 0.000 1.153 381 E HN 0.671 nan 8.360 nan 0.000 0.539 382 H N -1.052 117.995 119.070 -0.040 0.000 2.916 382 H HA 0.311 4.870 4.556 0.005 0.000 0.262 382 H C -0.489 174.586 175.328 -0.421 0.000 1.178 382 H CA -0.147 55.728 56.048 -0.287 0.000 1.090 382 H CB 0.402 29.954 29.762 -0.351 0.000 1.657 382 H HN -0.071 nan 8.280 nan 0.000 0.601 383 F N 1.467 121.601 119.950 0.305 0.000 2.532 383 F HA 0.300 4.831 4.527 0.006 0.000 0.313 383 F C -1.917 173.982 175.800 0.166 0.000 1.301 383 F CA -2.466 55.707 58.000 0.287 0.000 1.154 383 F CB 0.949 40.240 39.000 0.484 0.000 1.335 383 F HN -0.006 nan 8.300 nan 0.000 0.542 384 P HA -0.182 nan 4.420 nan 0.000 0.215 384 P C 1.444 178.730 177.300 -0.023 0.000 1.157 384 P CA 1.586 64.724 63.100 0.064 0.000 0.868 384 P CB 0.251 31.946 31.700 -0.008 0.000 0.788 385 E N -0.462 119.623 120.200 -0.191 0.000 2.095 385 E HA -0.210 4.144 4.350 0.005 0.000 0.212 385 E C 0.253 176.626 176.600 -0.379 0.000 1.044 385 E CA 1.196 57.340 56.400 -0.426 0.000 0.857 385 E CB -0.941 28.255 29.700 -0.840 0.000 0.764 385 E HN 0.303 nan 8.360 nan 0.000 0.462 386 F N 0.349 120.357 119.950 0.097 0.000 2.385 386 F HA 0.246 4.776 4.527 0.006 0.000 0.336 386 F C 1.326 177.217 175.800 0.151 0.000 1.100 386 F CA -0.567 57.498 58.000 0.108 0.000 1.116 386 F CB 0.796 39.873 39.000 0.128 0.000 1.166 386 F HN -0.191 nan 8.300 nan 0.000 0.511 387 E N 0.450 120.826 120.200 0.293 0.000 2.511 387 E HA 0.170 4.524 4.350 0.005 0.000 0.209 387 E C -0.659 176.064 176.600 0.205 0.000 0.986 387 E CA 0.314 56.841 56.400 0.212 0.000 0.974 387 E CB 0.253 30.037 29.700 0.140 0.000 1.030 387 E HN 0.535 nan 8.360 nan 0.000 0.490 388 N N -0.066 118.771 118.700 0.228 0.000 2.396 388 N HA 0.030 4.773 4.740 0.005 0.000 0.275 388 N C -0.404 175.224 175.510 0.196 0.000 1.218 388 N CA -0.037 53.128 53.050 0.192 0.000 0.812 388 N CB 1.694 40.264 38.487 0.140 0.000 1.592 388 N HN -0.024 nan 8.380 nan 0.000 0.480 389 D N 0.094 120.590 120.400 0.159 0.000 2.203 389 D HA -0.151 4.492 4.640 0.005 0.000 0.199 389 D C 1.361 177.734 176.300 0.121 0.000 0.997 389 D CA 1.278 55.348 54.000 0.117 0.000 0.863 389 D CB -0.106 40.775 40.800 0.135 0.000 0.928 389 D HN 0.191 nan 8.370 nan 0.000 0.458 390 V N 1.551 121.533 119.914 0.113 0.000 2.255 390 V HA -0.271 3.852 4.120 0.005 0.000 0.247 390 V C 2.459 178.591 176.094 0.062 0.000 1.051 390 V CA 2.425 64.773 62.300 0.079 0.000 1.018 390 V CB -0.582 31.283 31.823 0.071 0.000 0.641 390 V HN 0.262 nan 8.190 nan 0.000 0.445 391 E N -0.958 119.298 120.200 0.093 0.000 2.274 391 E HA -0.166 4.187 4.350 0.005 0.000 0.194 391 E C 1.949 178.518 176.600 -0.052 0.000 0.996 391 E CA 0.995 57.444 56.400 0.082 0.000 0.840 391 E CB -0.200 29.610 29.700 0.184 0.000 0.772 391 E HN 0.609 nan 8.360 nan 0.000 0.491 392 F N 2.409 122.189 119.950 -0.283 0.000 2.031 392 F HA -0.238 4.292 4.527 0.005 0.000 0.295 392 F C 2.659 178.132 175.800 -0.546 0.000 1.133 392 F CA 2.164 59.783 58.000 -0.634 0.000 1.188 392 F CB -0.813 37.907 39.000 -0.467 0.000 0.974 392 F HN -0.008 nan 8.300 nan 0.000 0.473 393 T N -2.008 112.537 114.554 -0.015 0.000 2.778 393 T HA -0.280 4.073 4.350 0.005 0.000 0.269 393 T C 1.776 176.320 174.700 -0.260 0.000 1.050 393 T CA 1.678 63.664 62.100 -0.191 0.000 1.137 393 T CB -0.740 68.062 68.868 -0.110 0.000 0.860 393 T HN 0.471 nan 8.240 nan 0.000 0.468 394 E N 0.851 120.947 120.200 -0.175 0.000 2.017 394 E HA -0.101 4.253 4.350 0.005 0.000 0.193 394 E C 2.681 179.189 176.600 -0.152 0.000 0.997 394 E CA 0.886 57.208 56.400 -0.130 0.000 0.804 394 E CB 0.018 29.690 29.700 -0.047 0.000 0.757 394 E HN 0.260 nan 8.360 nan 0.000 0.448 395 R N 0.143 120.556 120.500 -0.145 0.000 2.148 395 R HA -0.102 4.241 4.340 0.005 0.000 0.227 395 R C 2.384 178.635 176.300 -0.081 0.000 1.103 395 R CA 0.507 56.597 56.100 -0.017 0.000 0.983 395 R CB -0.585 29.813 30.300 0.163 0.000 0.874 395 R HN 0.263 nan 8.270 nan 0.000 0.451 396 L N 1.196 122.118 121.223 -0.502 0.000 2.017 396 L HA -0.120 4.223 4.340 0.005 0.000 0.208 396 L C 2.055 178.620 176.870 -0.509 0.000 1.073 396 L CA 1.638 55.890 54.840 -0.980 0.000 0.745 396 L CB -0.515 40.767 42.059 -1.296 0.000 0.894 396 L HN 0.036 nan 8.230 nan 0.000 0.432 397 I N -0.576 119.751 120.570 -0.404 0.000 2.226 397 I HA -0.277 3.897 4.170 0.005 0.000 0.245 397 I C 2.526 178.496 176.117 -0.245 0.000 1.100 397 I CA 1.138 62.209 61.300 -0.382 0.000 1.374 397 I CB -0.567 37.173 38.000 -0.434 0.000 1.057 397 I HN 0.379 nan 8.210 nan 0.000 0.413 398 A N 0.646 123.372 122.820 -0.155 0.000 1.840 398 A HA -0.183 4.140 4.320 0.005 0.000 0.214 398 A C 2.208 179.772 177.584 -0.033 0.000 1.198 398 A CA 1.532 53.528 52.037 -0.069 0.000 0.608 398 A CB -0.573 18.411 19.000 -0.026 0.000 0.839 398 A HN 0.420 nan 8.150 nan 0.000 0.443 399 E N -0.934 119.268 120.200 0.003 0.000 2.107 399 E HA -0.136 4.217 4.350 0.005 0.000 0.191 399 E C 2.056 178.679 176.600 0.039 0.000 0.982 399 E CA 1.073 57.513 56.400 0.067 0.000 0.809 399 E CB -0.039 29.778 29.700 0.195 0.000 0.756 399 E HN 0.501 nan 8.360 nan 0.000 0.459 400 Q N -0.600 119.180 119.800 -0.033 0.000 2.423 400 Q HA 0.150 4.493 4.340 0.005 0.000 0.231 400 Q C 0.584 176.537 176.000 -0.079 0.000 0.894 400 Q CA 0.361 56.132 55.803 -0.053 0.000 0.938 400 Q CB 1.210 29.875 28.738 -0.121 0.000 1.079 400 Q HN 0.052 nan 8.270 nan 0.000 0.552 401 S N -0.607 115.014 115.700 -0.131 0.000 3.533 401 S HA -0.077 4.396 4.470 0.005 0.000 0.287 401 S C -0.306 174.213 174.600 -0.136 0.000 1.241 401 S CA 0.316 58.442 58.200 -0.123 0.000 0.858 401 S CB -1.442 61.735 63.200 -0.038 0.000 1.033 401 S HN 0.122 nan 8.310 nan 0.000 0.619 402 V N 3.303 123.087 119.914 -0.218 0.000 2.347 402 V HA 0.331 4.454 4.120 0.005 0.000 0.280 402 V C 0.374 176.330 176.094 -0.230 0.000 1.021 402 V CA -0.541 61.656 62.300 -0.172 0.000 0.847 402 V CB 1.055 32.774 31.823 -0.173 0.000 0.990 402 V HN 0.426 nan 8.190 nan 0.000 0.444 403 H N 3.535 122.568 119.070 -0.062 0.000 2.846 403 H HA 0.309 4.868 4.556 0.005 0.000 0.278 403 H C -0.410 174.904 175.328 -0.024 0.000 1.117 403 H CA -0.096 55.928 56.048 -0.041 0.000 1.406 403 H CB 1.035 30.802 29.762 0.009 0.000 1.445 403 H HN 0.621 nan 8.280 nan 0.000 0.469 404 C N 3.915 123.222 119.300 0.010 0.000 2.470 404 C HA 0.348 4.811 4.460 0.005 0.000 0.341 404 C C 0.416 175.470 174.990 0.106 0.000 1.190 404 C CA -0.890 58.160 59.018 0.052 0.000 1.904 404 C CB 1.551 29.203 27.740 -0.147 0.000 2.354 404 C HN 0.643 nan 8.230 nan 0.000 0.509 405 L N 4.174 125.519 121.223 0.204 0.000 2.272 405 L HA 0.452 4.796 4.340 0.005 0.000 0.289 405 L C -2.385 174.632 176.870 0.245 0.000 1.032 405 L CA -1.391 53.566 54.840 0.195 0.000 0.810 405 L CB 1.125 43.318 42.059 0.223 0.000 1.205 405 L HN 0.444 nan 8.230 nan 0.000 0.422 406 P HA 0.129 nan 4.420 nan 0.000 0.276 406 P C -0.224 177.201 177.300 0.208 0.000 1.253 406 P CA -0.166 63.045 63.100 0.185 0.000 0.766 406 P CB 1.242 33.004 31.700 0.105 0.000 0.845 407 A N 3.133 126.134 122.820 0.301 0.000 2.239 407 A HA -0.067 4.256 4.320 0.005 0.000 0.209 407 A C 1.791 179.547 177.584 0.286 0.000 1.171 407 A CA 1.101 53.369 52.037 0.384 0.000 0.768 407 A CB -1.239 17.988 19.000 0.378 0.000 0.790 407 A HN 0.453 nan 8.150 nan 0.000 0.478 408 T N -0.142 114.519 114.554 0.178 0.000 2.653 408 T HA -0.301 4.052 4.350 0.005 0.000 0.268 408 T C 1.880 176.592 174.700 0.021 0.000 1.035 408 T CA 1.914 64.072 62.100 0.097 0.000 1.154 408 T CB -0.914 67.992 68.868 0.062 0.000 0.862 408 T HN 0.678 nan 8.240 nan 0.000 0.441 409 C N 0.783 120.033 119.300 -0.083 0.000 2.391 409 C HA -0.111 4.352 4.460 0.005 0.000 0.276 409 C C 2.115 176.891 174.990 -0.357 0.000 1.217 409 C CA 0.362 59.203 59.018 -0.295 0.000 1.766 409 C CB -1.744 25.681 27.740 -0.524 0.000 2.046 409 C HN 0.533 nan 8.230 nan 0.000 0.475 410 F N 1.023 120.971 119.950 -0.004 0.000 2.769 410 F HA 0.113 4.644 4.527 0.006 0.000 0.304 410 F C 1.013 176.831 175.800 0.030 0.000 1.158 410 F CA 0.489 58.484 58.000 -0.009 0.000 1.398 410 F CB -0.802 38.165 39.000 -0.055 0.000 1.094 410 F HN 0.253 nan 8.300 nan 0.000 0.553 411 E N -1.111 119.173 120.200 0.140 0.000 2.596 411 E HA -0.306 4.047 4.350 0.005 0.000 0.272 411 E C -0.931 175.764 176.600 0.158 0.000 1.039 411 E CA 0.471 56.934 56.400 0.104 0.000 0.804 411 E CB -2.382 27.367 29.700 0.082 0.000 1.373 411 E HN 0.636 nan 8.360 nan 0.000 0.404 412 Y N -0.831 119.498 120.300 0.048 0.000 2.379 412 Y HA 0.297 4.850 4.550 0.005 0.000 0.342 412 Y C -2.650 173.281 175.900 0.052 0.000 1.126 412 Y CA -1.656 56.450 58.100 0.010 0.000 1.310 412 Y CB 1.543 39.965 38.460 -0.064 0.000 1.115 412 Y HN -0.121 nan 8.280 nan 0.000 0.505 413 P HA 0.310 nan 4.420 nan 0.000 0.279 413 P C -0.538 176.936 177.300 0.290 0.000 1.282 413 P CA 0.066 63.268 63.100 0.170 0.000 0.788 413 P CB 0.655 32.407 31.700 0.087 0.000 1.139 414 N N -3.517 115.364 118.700 0.301 0.000 2.925 414 N HA -0.169 4.574 4.740 0.005 0.000 0.244 414 N C -0.923 174.845 175.510 0.429 0.000 1.000 414 N CA 1.183 54.443 53.050 0.350 0.000 0.895 414 N CB -1.863 36.844 38.487 0.366 0.000 1.119 414 N HN 0.260 nan 8.380 nan 0.000 0.569 415 F N -0.737 119.282 119.950 0.115 0.000 2.686 415 F HA 0.690 5.221 4.527 0.006 0.000 0.311 415 F C -0.609 175.274 175.800 0.138 0.000 1.128 415 F CA -1.161 56.880 58.000 0.069 0.000 0.946 415 F CB 1.299 40.375 39.000 0.127 0.000 1.336 415 F HN -0.074 nan 8.300 nan 0.000 0.457 416 F N -0.275 119.745 119.950 0.115 0.000 2.643 416 F HA 0.747 5.277 4.527 0.005 0.000 0.314 416 F C -1.299 174.553 175.800 0.087 0.000 1.096 416 F CA -1.196 56.853 58.000 0.082 0.000 0.953 416 F CB 1.759 40.739 39.000 -0.033 0.000 1.345 416 F HN 0.433 nan 8.300 nan 0.000 0.468 417 R N 1.898 122.549 120.500 0.252 0.000 2.445 417 R HA 0.770 5.113 4.340 0.005 0.000 0.308 417 R C -2.134 174.317 176.300 0.252 0.000 0.961 417 R CA -0.860 55.310 56.100 0.117 0.000 0.862 417 R CB 2.036 32.354 30.300 0.030 0.000 1.144 417 R HN 0.855 nan 8.270 nan 0.000 0.447 418 V N 6.555 126.588 119.914 0.198 0.000 2.531 418 V HA 0.406 4.529 4.120 0.005 0.000 0.301 418 V C -0.407 175.820 176.094 0.221 0.000 1.034 418 V CA -0.625 61.814 62.300 0.232 0.000 0.865 418 V CB 1.875 33.841 31.823 0.238 0.000 0.995 418 V HN 0.621 nan 8.190 nan 0.000 0.424 419 V N 6.058 126.116 119.914 0.241 0.000 2.863 419 V HA 0.575 4.699 4.120 0.005 0.000 0.307 419 V C 0.657 176.790 176.094 0.065 0.000 1.061 419 V CA 0.125 62.538 62.300 0.188 0.000 1.024 419 V CB 1.569 33.532 31.823 0.234 0.000 1.049 419 V HN 0.961 nan 8.190 nan 0.000 0.471 420 I N -0.313 120.230 120.570 -0.046 0.000 3.974 420 I HA 0.255 4.429 4.170 0.005 0.000 0.334 420 I C 1.366 177.430 176.117 -0.088 0.000 1.437 420 I CA 0.476 61.722 61.300 -0.089 0.000 1.113 420 I CB 0.109 38.013 38.000 -0.159 0.000 1.063 420 I HN 0.784 nan 8.210 nan 0.000 0.400 421 T N -1.325 113.245 114.554 0.028 0.000 3.067 421 T HA 0.105 4.458 4.350 0.005 0.000 0.257 421 T C 0.937 175.812 174.700 0.292 0.000 1.105 421 T CA 0.297 62.499 62.100 0.171 0.000 1.104 421 T CB -0.284 68.660 68.868 0.126 0.000 0.925 421 T HN 0.237 nan 8.240 nan 0.000 0.498 422 V N 3.336 123.366 119.914 0.194 0.000 2.872 422 V HA 0.310 4.434 4.120 0.005 0.000 0.307 422 V C -2.482 173.636 176.094 0.039 0.000 1.072 422 V CA -1.996 60.328 62.300 0.040 0.000 1.148 422 V CB 0.686 32.472 31.823 -0.062 0.000 0.954 422 V HN 0.168 nan 8.190 nan 0.000 0.490 423 P HA 0.124 nan 4.420 nan 0.000 0.268 423 P C 0.523 177.838 177.300 0.025 0.000 1.208 423 P CA 0.119 63.252 63.100 0.055 0.000 0.777 423 P CB 0.422 32.082 31.700 -0.067 0.000 0.875 424 E N 0.863 121.113 120.200 0.084 0.000 2.077 424 E HA -0.143 4.211 4.350 0.005 0.000 0.193 424 E C 1.629 178.221 176.600 -0.013 0.000 0.989 424 E CA 1.520 57.923 56.400 0.006 0.000 0.800 424 E CB -0.444 29.264 29.700 0.014 0.000 0.746 424 E HN 0.346 nan 8.360 nan 0.000 0.452 425 V N -0.820 119.090 119.914 -0.006 0.000 2.982 425 V HA -0.215 3.909 4.120 0.005 0.000 0.265 425 V C 1.986 178.057 176.094 -0.038 0.000 1.122 425 V CA 1.564 63.854 62.300 -0.018 0.000 1.143 425 V CB -0.494 31.319 31.823 -0.015 0.000 0.726 425 V HN 0.193 nan 8.190 nan 0.000 0.507 426 M N -1.268 118.294 119.600 -0.062 0.000 2.691 426 M HA 0.191 4.675 4.480 0.005 0.000 0.261 426 M C 2.028 178.288 176.300 -0.067 0.000 1.227 426 M CA 1.108 56.352 55.300 -0.093 0.000 1.197 426 M CB 0.226 32.710 32.600 -0.192 0.000 1.294 426 M HN 0.383 nan 8.290 nan 0.000 0.508 427 M N 0.988 120.553 119.600 -0.058 0.000 2.073 427 M HA -0.235 4.248 4.480 0.005 0.000 0.258 427 M C 1.782 178.069 176.300 -0.021 0.000 1.070 427 M CA 1.911 57.190 55.300 -0.036 0.000 1.103 427 M CB -0.742 31.831 32.600 -0.045 0.000 1.321 427 M HN 0.346 nan 8.290 nan 0.000 0.405 428 L N 0.142 121.352 121.223 -0.021 0.000 2.012 428 L HA -0.201 4.142 4.340 0.005 0.000 0.210 428 L C 2.261 179.127 176.870 -0.006 0.000 1.073 428 L CA 2.535 57.370 54.840 -0.009 0.000 0.748 428 L CB -1.177 40.877 42.059 -0.008 0.000 0.891 428 L HN 0.635 nan 8.230 nan 0.000 0.431 429 E N -0.697 119.495 120.200 -0.013 0.000 2.077 429 E HA -0.223 4.130 4.350 0.005 0.000 0.193 429 E C 2.052 178.648 176.600 -0.007 0.000 0.989 429 E CA 1.186 57.580 56.400 -0.009 0.000 0.800 429 E CB -0.223 29.467 29.700 -0.016 0.000 0.746 429 E HN 0.591 nan 8.360 nan 0.000 0.452 430 A N 0.360 123.171 122.820 -0.014 0.000 1.972 430 A HA -0.170 4.153 4.320 0.005 0.000 0.219 430 A C 2.432 180.016 177.584 -0.000 0.000 1.169 430 A CA 1.273 53.302 52.037 -0.012 0.000 0.635 430 A CB -0.865 18.128 19.000 -0.013 0.000 0.810 430 A HN 0.531 nan 8.150 nan 0.000 0.446 431 C N -0.014 119.291 119.300 0.008 0.000 2.432 431 C HA -0.109 4.354 4.460 0.005 0.000 0.277 431 C C 3.429 178.438 174.990 0.032 0.000 1.249 431 C CA 1.513 60.544 59.018 0.022 0.000 1.725 431 C CB -1.160 26.591 27.740 0.019 0.000 2.028 431 C HN 0.806 nan 8.230 nan 0.000 0.477 432 S N 1.095 116.811 115.700 0.028 0.000 2.368 432 S HA -0.202 4.271 4.470 0.005 0.000 0.225 432 S C 1.819 176.451 174.600 0.052 0.000 1.030 432 S CA 1.113 59.336 58.200 0.039 0.000 0.999 432 S CB -0.627 62.591 63.200 0.030 0.000 0.844 432 S HN 0.629 nan 8.310 nan 0.000 0.459 433 R N 1.058 121.579 120.500 0.036 0.000 2.113 433 R HA -0.088 4.255 4.340 0.005 0.000 0.244 433 R C 2.345 178.688 176.300 0.071 0.000 1.142 433 R CA 2.049 58.172 56.100 0.038 0.000 0.953 433 R CB -0.859 29.439 30.300 -0.003 0.000 0.860 433 R HN 0.487 nan 8.270 nan 0.000 0.438 434 I N 0.527 121.126 120.570 0.047 0.000 2.361 434 I HA -0.296 3.877 4.170 0.005 0.000 0.251 434 I C 2.832 179.071 176.117 0.203 0.000 1.133 434 I CA 1.251 62.602 61.300 0.085 0.000 1.413 434 I CB -0.321 37.711 38.000 0.054 0.000 1.073 434 I HN 0.319 nan 8.210 nan 0.000 0.424 435 Q N 0.985 120.873 119.800 0.146 0.000 2.123 435 Q HA -0.237 4.107 4.340 0.005 0.000 0.199 435 Q C 2.139 178.238 176.000 0.165 0.000 0.966 435 Q CA 1.310 57.201 55.803 0.146 0.000 0.845 435 Q CB 0.008 28.799 28.738 0.088 0.000 0.907 435 Q HN 0.474 nan 8.270 nan 0.000 0.439 436 E N -0.542 119.748 120.200 0.151 0.000 2.204 436 E HA -0.187 4.167 4.350 0.005 0.000 0.195 436 E C 1.497 178.221 176.600 0.206 0.000 0.990 436 E CA 0.664 57.149 56.400 0.141 0.000 0.821 436 E CB -0.047 29.719 29.700 0.110 0.000 0.750 436 E HN 0.370 nan 8.360 nan 0.000 0.477 437 F N -0.450 119.559 119.950 0.098 0.000 2.293 437 F HA -0.080 4.450 4.527 0.005 0.000 0.297 437 F C 1.861 177.838 175.800 0.295 0.000 1.089 437 F CA 0.881 58.975 58.000 0.157 0.000 1.377 437 F CB 0.123 39.145 39.000 0.037 0.000 1.051 437 F HN 0.085 nan 8.300 nan 0.000 0.511 438 C N -0.697 118.805 119.300 0.337 0.000 2.865 438 C HA 0.102 4.566 4.460 0.005 0.000 0.280 438 C C 1.996 177.165 174.990 0.298 0.000 1.255 438 C CA -0.132 59.128 59.018 0.404 0.000 1.705 438 C CB -0.892 27.142 27.740 0.490 0.000 2.080 438 C HN 0.429 nan 8.230 nan 0.000 0.591 439 E N 1.370 121.678 120.200 0.179 0.000 2.365 439 E HA -0.061 4.292 4.350 0.005 0.000 0.188 439 E C 1.615 178.233 176.600 0.030 0.000 1.102 439 E CA 0.325 56.801 56.400 0.127 0.000 0.927 439 E CB 0.037 29.789 29.700 0.087 0.000 1.073 439 E HN 0.853 nan 8.360 nan 0.000 0.467 440 Q N -2.906 116.866 119.800 -0.046 0.000 2.123 440 Q HA 0.088 4.431 4.340 0.005 0.000 0.244 440 Q C 0.676 176.398 176.000 -0.463 0.000 0.769 440 Q CA -0.064 55.565 55.803 -0.290 0.000 0.938 440 Q CB 0.197 28.714 28.738 -0.369 0.000 1.170 440 Q HN 0.269 nan 8.270 nan 0.000 0.469 441 H N -0.647 118.432 119.070 0.015 0.000 3.255 441 H HA 0.200 4.760 4.556 0.006 0.000 0.256 441 H C -0.152 175.299 175.328 0.205 0.000 1.049 441 H CA -0.214 55.871 56.048 0.061 0.000 1.202 441 H CB 0.688 30.473 29.762 0.039 0.000 1.497 441 H HN 0.316 nan 8.280 nan 0.000 0.503 442 Y N 0.000 120.357 120.300 0.095 0.000 2.660 442 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 442 Y CA 0.000 57.718 58.100 -0.637 0.000 1.940 442 Y CB 0.000 37.964 38.460 -0.827 0.000 1.050 442 Y HN 0.000 nan 8.280 nan 0.000 0.758