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 3hcp_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPAIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.287 176.300 -0.022 0.000 0.893 65 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 65 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 66 K N 4.773 125.161 120.400 -0.020 0.000 2.350 66 K HA 0.253 4.573 4.320 0.000 0.000 0.279 66 K C -2.193 174.392 176.600 -0.025 0.000 1.027 66 K CA -1.087 55.190 56.287 -0.018 0.000 0.969 66 K CB 0.900 33.393 32.500 -0.012 0.000 0.954 66 K HN 0.423 nan 8.250 nan 0.000 0.474 67 P HA 0.039 nan 4.420 nan 0.000 0.268 67 P C -0.275 177.006 177.300 -0.032 0.000 1.205 67 P CA 0.080 63.165 63.100 -0.024 0.000 0.771 67 P CB 0.927 32.632 31.700 0.007 0.000 0.858 68 K N 1.210 121.564 120.400 -0.076 0.000 2.244 68 K HA 0.089 4.409 4.320 0.000 0.000 0.200 68 K C 0.026 176.579 176.600 -0.078 0.000 1.052 68 K CA 0.774 57.009 56.287 -0.087 0.000 0.980 68 K CB 0.413 32.837 32.500 -0.127 0.000 0.838 68 K HN 0.401 nan 8.250 nan 0.000 0.481 69 T N 0.483 114.986 114.554 -0.086 0.000 2.840 69 T HA 0.451 4.801 4.350 0.000 0.000 0.287 69 T C -0.538 174.220 174.700 0.097 0.000 0.991 69 T CA -0.840 61.251 62.100 -0.015 0.000 0.964 69 T CB 1.663 70.530 68.868 -0.001 0.000 0.954 69 T HN 0.261 nan 8.240 nan 0.000 0.438 70 G N 2.009 110.862 108.800 0.088 0.000 2.348 70 G HA2 0.641 4.601 3.960 0.000 0.000 0.312 70 G HA3 0.641 4.601 3.960 0.000 0.000 0.312 70 G C -0.759 174.252 174.900 0.186 0.000 1.126 70 G CA -0.572 44.671 45.100 0.238 0.000 0.865 70 G HN 0.651 nan 8.290 nan 0.000 0.474 71 I N 2.106 122.865 120.570 0.314 0.000 2.405 71 I HA 0.177 4.347 4.170 0.000 0.000 0.280 71 I C -0.391 175.933 176.117 0.344 0.000 1.027 71 I CA -0.566 60.900 61.300 0.277 0.000 1.161 71 I CB 1.829 39.987 38.000 0.264 0.000 1.300 71 I HN 0.263 nan 8.210 nan 0.000 0.463 72 L N 7.728 129.127 121.223 0.294 0.000 2.342 72 L HA 0.422 4.762 4.340 0.000 0.000 0.285 72 L C -0.211 176.815 176.870 0.260 0.000 1.095 72 L CA 0.239 55.253 54.840 0.289 0.000 0.843 72 L CB 0.086 42.331 42.059 0.310 0.000 1.201 72 L HN 0.495 nan 8.230 nan 0.000 0.445 73 M N 6.679 126.393 119.600 0.191 0.000 2.108 73 M HA 0.302 4.782 4.480 0.000 0.000 0.347 73 M C -0.777 175.557 176.300 0.058 0.000 1.326 73 M CA 0.053 55.397 55.300 0.073 0.000 1.126 73 M CB 0.457 33.065 32.600 0.012 0.000 1.606 73 M HN 0.426 nan 8.290 nan 0.000 0.462 74 L N 4.147 125.417 121.223 0.078 0.000 2.289 74 L HA 0.569 4.909 4.340 0.000 0.000 0.285 74 L C 0.114 177.022 176.870 0.064 0.000 1.049 74 L CA -0.408 54.496 54.840 0.107 0.000 0.804 74 L CB 0.880 43.035 42.059 0.160 0.000 1.195 74 L HN 0.719 nan 8.230 nan 0.000 0.428 75 N N 2.430 121.224 118.700 0.157 0.000 2.710 75 N HA 0.250 4.990 4.740 0.000 0.000 0.257 75 N C 0.275 175.952 175.510 0.278 0.000 1.327 75 N CA -0.557 52.547 53.050 0.089 0.000 0.861 75 N CB 1.869 40.480 38.487 0.206 0.000 1.532 75 N HN 0.681 nan 8.380 nan 0.000 0.499 76 M N 0.547 120.319 119.600 0.287 0.000 2.296 76 M HA 0.242 4.722 4.480 0.000 0.000 0.265 76 M C 1.091 177.477 176.300 0.143 0.000 1.064 76 M CA 1.409 56.835 55.300 0.210 0.000 1.109 76 M CB -0.663 32.184 32.600 0.412 0.000 1.396 76 M HN 0.611 nan 8.290 nan 0.000 0.430 77 G N 0.074 108.806 108.800 -0.114 0.000 2.782 77 G HA2 0.166 4.126 3.960 0.000 0.000 0.228 77 G HA3 0.166 4.126 3.960 0.000 0.000 0.228 77 G C -0.361 174.317 174.900 -0.370 0.000 1.372 77 G CA -0.586 44.017 45.100 -0.828 0.000 0.862 77 G HN 1.107 nan 8.290 nan 0.000 0.547 78 G N -0.932 107.525 108.800 -0.572 0.000 2.698 78 G HA2 0.840 4.800 3.960 0.000 0.000 0.293 78 G HA3 0.840 4.800 3.960 0.000 0.000 0.293 78 G C -3.126 171.360 174.900 -0.689 0.000 1.437 78 G CA -0.155 44.517 45.100 -0.712 0.000 0.852 78 G HN 0.787 nan 8.290 nan 0.000 0.499 79 P HA 0.142 nan 4.420 nan 0.000 0.266 79 P C 0.387 177.390 177.300 -0.496 0.000 1.215 79 P CA 0.261 62.982 63.100 -0.631 0.000 0.763 79 P CB 1.576 32.844 31.700 -0.719 0.000 0.806 80 E N 1.180 121.227 120.200 -0.255 0.000 2.204 80 E HA -0.067 4.283 4.350 0.000 0.000 0.194 80 E C 0.893 177.405 176.600 -0.147 0.000 0.989 80 E CA 1.102 57.407 56.400 -0.158 0.000 0.824 80 E CB 0.151 29.818 29.700 -0.056 0.000 0.756 80 E HN 0.633 nan 8.360 nan 0.000 0.477 81 T N -3.964 110.496 114.554 -0.157 0.000 2.865 81 T HA 0.323 4.673 4.350 0.000 0.000 0.294 81 T C 0.890 175.504 174.700 -0.144 0.000 1.119 81 T CA -0.827 61.204 62.100 -0.114 0.000 1.007 81 T CB 0.910 69.746 68.868 -0.053 0.000 1.225 81 T HN -0.107 nan 8.240 nan 0.000 0.515 82 L N 0.509 121.681 121.223 -0.085 0.000 2.131 82 L HA 0.110 4.450 4.340 0.000 0.000 0.210 82 L C 2.838 179.689 176.870 -0.033 0.000 1.092 82 L CA 1.712 56.515 54.840 -0.060 0.000 0.759 82 L CB -0.925 41.128 42.059 -0.011 0.000 0.903 82 L HN 0.999 nan 8.230 nan 0.000 0.435 83 G N -0.908 107.881 108.800 -0.018 0.000 2.598 83 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 83 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 83 G C 1.070 175.989 174.900 0.031 0.000 1.131 83 G CA 0.311 45.418 45.100 0.012 0.000 0.785 83 G HN 0.329 nan 8.290 nan 0.000 0.539 84 D N 0.135 120.531 120.400 -0.007 0.000 2.348 84 D HA 0.010 4.650 4.640 0.000 0.000 0.211 84 D C 2.522 178.845 176.300 0.038 0.000 0.998 84 D CA 0.061 54.070 54.000 0.014 0.000 0.873 84 D CB 0.536 41.310 40.800 -0.044 0.000 0.925 84 D HN 0.186 nan 8.370 nan 0.000 0.524 85 V N 1.308 121.228 119.914 0.010 0.000 2.287 85 V HA -0.257 3.863 4.120 0.000 0.000 0.248 85 V C 2.464 178.670 176.094 0.186 0.000 1.053 85 V CA 1.589 63.932 62.300 0.072 0.000 1.027 85 V CB -0.629 31.223 31.823 0.049 0.000 0.646 85 V HN 0.398 nan 8.190 nan 0.000 0.447 86 H N 0.448 119.574 119.070 0.094 0.000 2.290 86 H HA -0.191 4.365 4.556 0.000 0.000 0.298 86 H C 2.072 177.459 175.328 0.098 0.000 1.087 86 H CA 2.272 58.375 56.048 0.091 0.000 1.291 86 H CB -0.129 29.669 29.762 0.060 0.000 1.369 86 H HN 0.393 nan 8.280 nan 0.000 0.492 87 D N 0.101 120.580 120.400 0.133 0.000 2.178 87 D HA -0.124 4.516 4.640 0.000 0.000 0.202 87 D C 2.094 178.405 176.300 0.018 0.000 0.974 87 D CA 0.590 54.626 54.000 0.061 0.000 0.841 87 D CB -0.759 40.138 40.800 0.162 0.000 0.953 87 D HN 0.346 nan 8.370 nan 0.000 0.478 88 F N 1.437 121.349 119.950 -0.064 0.000 2.069 88 F HA -0.180 4.347 4.527 0.000 0.000 0.298 88 F C 1.960 177.670 175.800 -0.151 0.000 1.113 88 F CA 1.381 59.339 58.000 -0.071 0.000 1.214 88 F CB -0.389 38.567 39.000 -0.074 0.000 0.978 88 F HN -0.101 nan 8.300 nan 0.000 0.474 89 L N -0.498 120.560 121.223 -0.276 0.000 2.093 89 L HA -0.162 4.178 4.340 0.000 0.000 0.208 89 L C 2.420 179.151 176.870 -0.232 0.000 1.085 89 L CA 0.677 55.313 54.840 -0.340 0.000 0.755 89 L CB -0.830 41.245 42.059 0.027 0.000 0.904 89 L HN 0.296 nan 8.230 nan 0.000 0.435 90 L N 0.286 121.361 121.223 -0.247 0.000 1.989 90 L HA -0.226 4.115 4.340 0.000 0.000 0.211 90 L C 2.742 179.523 176.870 -0.147 0.000 1.071 90 L CA 1.840 56.575 54.840 -0.175 0.000 0.749 90 L CB -0.540 41.383 42.059 -0.227 0.000 0.890 90 L HN 0.101 nan 8.230 nan 0.000 0.431 91 R N -0.843 119.546 120.500 -0.186 0.000 2.096 91 R HA -0.157 4.183 4.340 0.000 0.000 0.235 91 R C 2.343 178.445 176.300 -0.330 0.000 1.127 91 R CA 1.702 57.730 56.100 -0.120 0.000 0.968 91 R CB -0.610 29.712 30.300 0.036 0.000 0.861 91 R HN 0.453 nan 8.270 nan 0.000 0.440 92 L N -0.023 120.677 121.223 -0.872 0.000 2.027 92 L HA -0.124 4.216 4.340 0.000 0.000 0.206 92 L C 1.707 178.093 176.870 -0.807 0.000 1.074 92 L CA 1.506 55.498 54.840 -1.412 0.000 0.745 92 L CB -0.141 40.859 42.059 -1.765 0.000 0.898 92 L HN 0.064 nan 8.230 nan 0.000 0.433 93 F N -0.450 119.279 119.950 -0.368 0.000 2.502 93 F HA -0.089 4.438 4.527 0.000 0.000 0.298 93 F C 2.009 177.728 175.800 -0.135 0.000 1.111 93 F CA 0.523 58.398 58.000 -0.208 0.000 1.445 93 F CB -0.135 38.765 39.000 -0.166 0.000 1.081 93 F HN 0.034 nan 8.300 nan 0.000 0.558 94 L N -0.552 120.672 121.223 0.002 0.000 2.552 94 L HA -0.058 4.282 4.340 0.000 0.000 0.227 94 L C 0.410 177.287 176.870 0.012 0.000 1.146 94 L CA 0.222 55.069 54.840 0.013 0.000 0.858 94 L CB -0.368 41.697 42.059 0.010 0.000 0.969 94 L HN -0.057 nan 8.230 nan 0.000 0.451 95 D N 0.455 120.848 120.400 -0.012 0.000 2.352 95 D HA 0.043 4.683 4.640 0.000 0.000 0.245 95 D C 1.098 177.409 176.300 0.019 0.000 1.224 95 D CA 0.043 54.068 54.000 0.040 0.000 0.879 95 D CB 0.857 41.733 40.800 0.126 0.000 1.057 95 D HN 0.014 nan 8.370 nan 0.000 0.491 96 R N 2.234 122.748 120.500 0.024 0.000 2.276 96 R HA 0.007 4.347 4.340 0.000 0.000 0.203 96 R C 0.639 176.943 176.300 0.008 0.000 1.017 96 R CA 0.517 56.626 56.100 0.015 0.000 1.010 96 R CB 0.443 30.754 30.300 0.018 0.000 0.900 96 R HN 0.429 nan 8.270 nan 0.000 0.469 97 D N 0.124 120.531 120.400 0.012 0.000 2.347 97 D HA -0.068 4.572 4.640 0.000 0.000 0.213 97 D C 1.509 177.795 176.300 -0.023 0.000 0.985 97 D CA 0.589 54.589 54.000 -0.000 0.000 0.879 97 D CB 0.398 41.202 40.800 0.006 0.000 0.919 97 D HN 0.129 nan 8.370 nan 0.000 0.526 98 L N -0.015 121.197 121.223 -0.017 0.000 2.269 98 L HA 0.239 4.579 4.340 0.000 0.000 0.200 98 L C 0.450 177.286 176.870 -0.057 0.000 1.069 98 L CA 0.880 55.693 54.840 -0.045 0.000 0.804 98 L CB 0.138 42.175 42.059 -0.037 0.000 0.987 98 L HN -0.098 nan 8.230 nan 0.000 0.468 99 M N -2.361 117.218 119.600 -0.034 0.000 2.578 99 M HA 0.457 4.937 4.480 0.000 0.000 0.276 99 M C -1.296 175.003 176.300 -0.002 0.000 1.245 99 M CA -0.521 54.767 55.300 -0.021 0.000 0.871 99 M CB 1.785 34.388 32.600 0.005 0.000 1.722 99 M HN -0.260 nan 8.290 nan 0.000 0.473 100 T N 3.130 117.683 114.554 -0.002 0.000 2.786 100 T HA 0.733 5.083 4.350 0.000 0.000 0.283 100 T C -0.795 173.912 174.700 0.011 0.000 0.992 100 T CA -0.500 61.602 62.100 0.004 0.000 0.954 100 T CB 0.857 69.721 68.868 -0.005 0.000 0.934 100 T HN 0.522 nan 8.240 nan 0.000 0.440 101 L N 5.276 126.509 121.223 0.016 0.000 2.370 101 L HA 0.563 4.903 4.340 0.000 0.000 0.266 101 L C -2.031 174.843 176.870 0.008 0.000 1.002 101 L CA -2.571 52.278 54.840 0.015 0.000 0.818 101 L CB 2.243 44.315 42.059 0.022 0.000 1.325 101 L HN 0.383 nan 8.230 nan 0.000 0.418 102 P HA 0.104 nan 4.420 nan 0.000 0.269 102 P C 0.304 177.604 177.300 0.000 0.000 1.209 102 P CA -0.118 62.983 63.100 0.001 0.000 0.776 102 P CB 0.459 32.159 31.700 -0.002 0.000 0.876 103 I N -2.047 118.524 120.570 0.001 0.000 3.859 103 I HA -0.330 3.840 4.170 0.000 0.000 0.126 103 I C 1.184 177.302 176.117 0.002 0.000 1.065 103 I CA 0.754 62.054 61.300 0.001 0.000 2.735 103 I CB -1.950 36.050 38.000 -0.001 0.000 1.465 103 I HN 0.420 nan 8.210 nan 0.000 0.341 104 Q N 2.067 121.871 119.800 0.007 0.000 2.135 104 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 104 Q C 1.800 177.807 176.000 0.013 0.000 0.981 104 Q CA 2.294 58.104 55.803 0.012 0.000 0.856 104 Q CB 0.051 28.801 28.738 0.019 0.000 0.902 104 Q HN 0.832 nan 8.270 nan 0.000 0.425 105 N N 0.189 118.897 118.700 0.012 0.000 2.364 105 N HA -0.132 4.608 4.740 0.000 0.000 0.183 105 N C 1.128 176.645 175.510 0.011 0.000 1.022 105 N CA 1.156 54.214 53.050 0.014 0.000 0.883 105 N CB 0.043 38.538 38.487 0.013 0.000 0.965 105 N HN 0.171 nan 8.380 nan 0.000 0.438 106 K N -0.359 120.044 120.400 0.005 0.000 2.202 106 K HA 0.193 4.513 4.320 0.000 0.000 0.201 106 K C 1.568 178.162 176.600 -0.009 0.000 1.051 106 K CA 0.137 56.425 56.287 0.001 0.000 0.977 106 K CB 0.013 32.513 32.500 -0.001 0.000 0.792 106 K HN -0.076 nan 8.250 nan 0.000 0.469 107 L N 0.489 121.702 121.223 -0.017 0.000 2.179 107 L HA 0.090 4.430 4.340 0.000 0.000 0.208 107 L C 2.043 178.874 176.870 -0.066 0.000 1.096 107 L CA 1.436 56.251 54.840 -0.041 0.000 0.779 107 L CB -0.904 41.130 42.059 -0.042 0.000 0.922 107 L HN 0.128 nan 8.230 nan 0.000 0.443 108 A N 0.323 123.124 122.820 -0.032 0.000 1.883 108 A HA -0.116 4.204 4.320 0.000 0.000 0.217 108 A C -0.027 177.530 177.584 -0.044 0.000 1.186 108 A CA 1.685 53.709 52.037 -0.022 0.000 0.624 108 A CB -1.882 17.149 19.000 0.053 0.000 0.822 108 A HN 0.313 nan 8.150 nan 0.000 0.444 109 P HA -0.128 nan 4.420 nan 0.000 0.216 109 P C 1.662 178.966 177.300 0.007 0.000 1.150 109 P CA 1.955 65.067 63.100 0.020 0.000 0.837 109 P CB -0.118 31.611 31.700 0.048 0.000 0.786 110 A N -0.783 122.017 122.820 -0.033 0.000 1.898 110 A HA -0.137 4.183 4.320 0.000 0.000 0.216 110 A C 2.198 179.718 177.584 -0.107 0.000 1.181 110 A CA 1.279 53.288 52.037 -0.048 0.000 0.620 110 A CB -1.530 17.439 19.000 -0.052 0.000 0.819 110 A HN 0.103 nan 8.150 nan 0.000 0.442 111 I N -0.112 120.329 120.570 -0.214 0.000 2.179 111 I HA -0.271 3.899 4.170 0.000 0.000 0.242 111 I C 2.996 178.914 176.117 -0.331 0.000 1.088 111 I CA 1.052 62.108 61.300 -0.407 0.000 1.357 111 I CB -0.441 37.064 38.000 -0.826 0.000 1.051 111 I HN 0.341 nan 8.210 nan 0.000 0.409 112 A N 0.968 123.662 122.820 -0.210 0.000 1.883 112 A HA -0.259 4.061 4.320 0.000 0.000 0.217 112 A C 2.355 179.954 177.584 0.026 0.000 1.186 112 A CA 1.879 53.879 52.037 -0.061 0.000 0.624 112 A CB -0.574 18.329 19.000 -0.161 0.000 0.822 112 A HN 0.320 nan 8.150 nan 0.000 0.444 113 K N -1.053 119.398 120.400 0.084 0.000 2.063 113 K HA -0.186 4.134 4.320 0.000 0.000 0.208 113 K C 2.432 179.071 176.600 0.065 0.000 1.048 113 K CA 1.586 57.959 56.287 0.143 0.000 0.928 113 K CB -0.213 32.348 32.500 0.102 0.000 0.713 113 K HN 0.479 nan 8.250 nan 0.000 0.442 114 R N 1.164 121.667 120.500 0.004 0.000 2.075 114 R HA -0.091 4.249 4.340 0.000 0.000 0.232 114 R C 1.956 178.260 176.300 0.006 0.000 1.126 114 R CA 1.392 57.486 56.100 -0.011 0.000 0.963 114 R CB 0.075 30.344 30.300 -0.052 0.000 0.858 114 R HN 0.108 nan 8.270 nan 0.000 0.435 115 R N -0.742 119.762 120.500 0.007 0.000 2.276 115 R HA 0.056 4.396 4.340 0.000 0.000 0.196 115 R C 1.918 178.269 176.300 0.085 0.000 0.961 115 R CA 0.791 56.920 56.100 0.047 0.000 1.024 115 R CB 0.131 30.474 30.300 0.072 0.000 0.940 115 R HN 0.213 nan 8.270 nan 0.000 0.480 116 T N 1.777 116.390 114.554 0.098 0.000 2.652 116 T HA -0.103 4.247 4.350 0.000 0.000 0.267 116 T C -1.013 173.741 174.700 0.090 0.000 1.039 116 T CA 1.402 63.575 62.100 0.122 0.000 1.153 116 T CB -0.834 68.135 68.868 0.169 0.000 0.863 116 T HN 0.162 nan 8.240 nan 0.000 0.428 117 P HA -0.099 nan 4.420 nan 0.000 0.215 117 P C 1.473 178.791 177.300 0.029 0.000 1.157 117 P CA 1.190 64.315 63.100 0.042 0.000 0.868 117 P CB -0.048 31.669 31.700 0.030 0.000 0.788 118 K N -0.265 120.150 120.400 0.026 0.000 2.063 118 K HA -0.150 4.170 4.320 0.000 0.000 0.208 118 K C 1.829 178.417 176.600 -0.019 0.000 1.048 118 K CA 1.561 57.849 56.287 0.001 0.000 0.928 118 K CB -0.414 32.093 32.500 0.011 0.000 0.713 118 K HN -0.039 nan 8.250 nan 0.000 0.442 119 I N 1.514 122.108 120.570 0.039 0.000 2.353 119 I HA -0.177 3.993 4.170 0.000 0.000 0.248 119 I C 2.352 178.545 176.117 0.126 0.000 1.119 119 I CA 1.241 62.587 61.300 0.077 0.000 1.417 119 I CB -1.260 36.853 38.000 0.189 0.000 1.078 119 I HN 0.331 nan 8.210 nan 0.000 0.421 120 Q N 0.378 120.243 119.800 0.108 0.000 2.096 120 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 120 Q C 2.135 178.166 176.000 0.052 0.000 0.982 120 Q CA 2.031 57.893 55.803 0.099 0.000 0.850 120 Q CB -0.058 28.716 28.738 0.060 0.000 0.901 120 Q HN 0.390 nan 8.270 nan 0.000 0.422 121 E N 0.753 120.945 120.200 -0.013 0.000 2.072 121 E HA -0.194 4.156 4.350 0.000 0.000 0.191 121 E C 1.784 178.280 176.600 -0.172 0.000 0.985 121 E CA 1.458 57.823 56.400 -0.059 0.000 0.801 121 E CB 0.006 29.674 29.700 -0.055 0.000 0.750 121 E HN 0.314 nan 8.360 nan 0.000 0.452 122 Q N -0.992 118.602 119.800 -0.344 0.000 2.061 122 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 122 Q C 2.051 177.768 176.000 -0.473 0.000 0.984 122 Q CA 1.841 57.180 55.803 -0.773 0.000 0.846 122 Q CB -0.345 27.816 28.738 -0.961 0.000 0.902 122 Q HN 0.451 nan 8.270 nan 0.000 0.421 123 Y N 0.272 120.450 120.300 -0.204 0.000 2.224 123 Y HA -0.197 4.353 4.550 0.000 0.000 0.289 123 Y C 2.572 178.430 175.900 -0.070 0.000 1.146 123 Y CA 1.207 59.238 58.100 -0.114 0.000 1.182 123 Y CB -0.026 38.372 38.460 -0.102 0.000 0.983 123 Y HN 0.041 nan 8.280 nan 0.000 0.524 124 R N 0.438 120.978 120.500 0.068 0.000 2.081 124 R HA -0.159 4.181 4.340 0.000 0.000 0.235 124 R C 2.069 178.388 176.300 0.031 0.000 1.131 124 R CA 1.196 57.321 56.100 0.041 0.000 0.960 124 R CB -0.004 30.310 30.300 0.022 0.000 0.856 124 R HN 0.149 nan 8.270 nan 0.000 0.436 125 R N 0.755 121.264 120.500 0.014 0.000 2.241 125 R HA -0.111 4.230 4.340 0.000 0.000 0.224 125 R C 1.943 178.290 176.300 0.078 0.000 1.101 125 R CA 1.114 57.255 56.100 0.069 0.000 0.995 125 R CB -0.374 30.029 30.300 0.172 0.000 0.870 125 R HN 0.519 nan 8.270 nan 0.000 0.463 126 I N -4.434 116.167 120.570 0.051 0.000 3.941 126 I HA 0.420 4.590 4.170 0.000 0.000 0.335 126 I C 0.755 176.901 176.117 0.048 0.000 1.402 126 I CA 0.435 61.762 61.300 0.045 0.000 1.112 126 I CB 0.826 38.840 38.000 0.023 0.000 1.043 126 I HN 0.081 nan 8.210 nan 0.000 0.395 127 G N 0.881 109.710 108.800 0.048 0.000 2.192 127 G HA2 -0.039 3.921 3.960 0.000 0.000 0.193 127 G HA3 -0.039 3.921 3.960 0.000 0.000 0.193 127 G C 0.948 175.875 174.900 0.046 0.000 0.999 127 G CA -0.436 44.688 45.100 0.040 0.000 0.659 127 G HN 1.383 nan 8.290 nan 0.000 0.503 128 G N -1.516 107.329 108.800 0.075 0.000 2.148 128 G HA2 0.510 4.470 3.960 0.000 0.000 0.203 128 G HA3 0.510 4.470 3.960 0.000 0.000 0.203 128 G C 1.260 176.191 174.900 0.052 0.000 0.993 128 G CA 0.820 45.960 45.100 0.066 0.000 0.661 128 G HN 2.593 nan 8.290 nan 0.000 0.518 129 G N -1.489 107.381 108.800 0.117 0.000 2.356 129 G HA2 0.636 4.596 3.960 0.000 0.000 0.294 129 G HA3 0.636 4.596 3.960 0.000 0.000 0.294 129 G C -0.727 174.253 174.900 0.133 0.000 1.423 129 G CA 0.619 45.722 45.100 0.006 0.000 0.806 129 G HN 1.455 nan 8.290 nan 0.000 0.527 130 S N 0.214 115.912 115.700 -0.004 0.000 2.525 130 S HA 0.648 5.118 4.470 0.000 0.000 0.278 130 S C -1.247 173.378 174.600 0.041 0.000 1.234 130 S CA -1.260 57.009 58.200 0.114 0.000 1.058 130 S CB 1.541 64.745 63.200 0.006 0.000 0.983 130 S HN 0.441 nan 8.310 nan 0.000 0.495 131 P HA 0.123 nan 4.420 nan 0.000 0.253 131 P C 1.243 178.615 177.300 0.121 0.000 1.260 131 P CA -0.073 63.055 63.100 0.046 0.000 0.800 131 P CB -0.066 31.709 31.700 0.125 0.000 1.162 132 I N 1.002 121.656 120.570 0.141 0.000 2.208 132 I HA -0.232 3.938 4.170 0.000 0.000 0.245 132 I C 2.286 178.561 176.117 0.264 0.000 1.097 132 I CA 1.823 63.241 61.300 0.197 0.000 1.363 132 I CB -0.303 37.719 38.000 0.037 0.000 1.051 132 I HN -0.189 nan 8.210 nan 0.000 0.413 133 K N 0.437 120.969 120.400 0.220 0.000 2.057 133 K HA -0.141 4.179 4.320 0.000 0.000 0.206 133 K C 2.144 178.848 176.600 0.174 0.000 1.050 133 K CA 1.808 58.312 56.287 0.361 0.000 0.935 133 K CB -0.223 32.496 32.500 0.366 0.000 0.715 133 K HN 0.419 nan 8.250 nan 0.000 0.439 134 I N -0.274 120.305 120.570 0.014 0.000 2.127 134 I HA -0.304 3.866 4.170 0.000 0.000 0.241 134 I C 2.002 178.049 176.117 -0.116 0.000 1.075 134 I CA 1.719 62.926 61.300 -0.155 0.000 1.334 134 I CB -0.317 37.444 38.000 -0.399 0.000 1.040 134 I HN 0.347 nan 8.210 nan 0.000 0.405 135 W N 0.521 121.870 121.300 0.083 0.000 2.381 135 W HA -0.170 4.490 4.660 0.000 0.000 0.301 135 W C 2.786 179.349 176.519 0.073 0.000 1.205 135 W CA 1.027 58.415 57.345 0.073 0.000 1.285 135 W CB -0.725 28.780 29.460 0.075 0.000 1.133 135 W HN 0.001 nan 8.180 nan 0.000 0.521 136 T N -0.143 114.605 114.554 0.324 0.000 2.684 136 T HA -0.234 4.117 4.350 0.000 0.000 0.267 136 T C 1.799 176.503 174.700 0.007 0.000 1.036 136 T CA 1.920 64.136 62.100 0.193 0.000 1.148 136 T CB -0.719 68.306 68.868 0.263 0.000 0.863 136 T HN 0.021 nan 8.240 nan 0.000 0.436 137 S N 1.257 116.979 115.700 0.037 0.000 2.353 137 S HA -0.140 4.330 4.470 0.000 0.000 0.222 137 S C 2.082 176.607 174.600 -0.124 0.000 1.035 137 S CA 1.308 59.485 58.200 -0.038 0.000 1.025 137 S CB -0.272 62.986 63.200 0.098 0.000 0.902 137 S HN 0.510 nan 8.310 nan 0.000 0.440 138 K N 0.942 121.343 120.400 0.001 0.000 2.032 138 K HA -0.162 4.158 4.320 0.000 0.000 0.209 138 K C 2.527 179.129 176.600 0.004 0.000 1.048 138 K CA 1.550 57.861 56.287 0.041 0.000 0.927 138 K CB -0.220 32.377 32.500 0.161 0.000 0.712 138 K HN 0.397 nan 8.250 nan 0.000 0.441 139 Q N -0.449 119.372 119.800 0.035 0.000 2.084 139 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 139 Q C 2.307 178.183 176.000 -0.207 0.000 0.978 139 Q CA 1.495 57.295 55.803 -0.006 0.000 0.844 139 Q CB -0.246 28.564 28.738 0.120 0.000 0.898 139 Q HN 0.492 nan 8.270 nan 0.000 0.426 140 G N 0.832 109.368 108.800 -0.440 0.000 2.418 140 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 140 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 140 G C 1.063 175.610 174.900 -0.588 0.000 1.158 140 G CA 0.838 45.437 45.100 -0.835 0.000 0.771 140 G HN 0.310 nan 8.290 nan 0.000 0.545 141 E N -0.037 119.915 120.200 -0.413 0.000 2.077 141 E HA -0.023 4.327 4.350 0.000 0.000 0.193 141 E C 2.759 179.336 176.600 -0.038 0.000 0.989 141 E CA 0.751 57.121 56.400 -0.049 0.000 0.800 141 E CB -0.312 29.401 29.700 0.021 0.000 0.746 141 E HN 0.378 nan 8.360 nan 0.000 0.452 142 G N 1.080 109.840 108.800 -0.067 0.000 2.402 142 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 142 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 142 G C 1.524 176.377 174.900 -0.078 0.000 1.162 142 G CA 0.715 45.786 45.100 -0.049 0.000 0.777 142 G HN 0.134 nan 8.290 nan 0.000 0.539 143 M N 0.362 119.890 119.600 -0.119 0.000 2.065 143 M HA -0.110 4.370 4.480 0.000 0.000 0.259 143 M C 2.524 178.764 176.300 -0.102 0.000 1.069 143 M CA 1.577 56.798 55.300 -0.132 0.000 1.110 143 M CB -0.220 32.294 32.600 -0.144 0.000 1.328 143 M HN 0.105 nan 8.290 nan 0.000 0.405 144 V N 0.765 120.655 119.914 -0.041 0.000 2.343 144 V HA -0.303 3.817 4.120 0.000 0.000 0.247 144 V C 2.373 178.463 176.094 -0.007 0.000 1.051 144 V CA 2.240 64.546 62.300 0.010 0.000 1.036 144 V CB -0.825 31.073 31.823 0.124 0.000 0.654 144 V HN 0.549 nan 8.190 nan 0.000 0.451 145 K N -0.178 120.217 120.400 -0.007 0.000 2.063 145 K HA -0.175 4.145 4.320 0.000 0.000 0.208 145 K C 2.084 178.662 176.600 -0.037 0.000 1.048 145 K CA 1.643 57.925 56.287 -0.008 0.000 0.928 145 K CB -0.203 32.294 32.500 -0.006 0.000 0.713 145 K HN 0.404 nan 8.250 nan 0.000 0.442 146 L N 0.672 121.853 121.223 -0.070 0.000 2.056 146 L HA -0.155 4.185 4.340 0.000 0.000 0.207 146 L C 2.398 179.179 176.870 -0.148 0.000 1.078 146 L CA 0.833 55.614 54.840 -0.099 0.000 0.749 146 L CB -0.326 41.666 42.059 -0.111 0.000 0.901 146 L HN 0.217 nan 8.230 nan 0.000 0.433 147 L N -0.417 120.682 121.223 -0.208 0.000 2.093 147 L HA -0.214 4.126 4.340 0.000 0.000 0.208 147 L C 2.173 178.916 176.870 -0.212 0.000 1.085 147 L CA 0.946 55.556 54.840 -0.384 0.000 0.755 147 L CB -0.532 41.074 42.059 -0.756 0.000 0.904 147 L HN 0.263 nan 8.230 nan 0.000 0.435 148 D N -0.188 120.217 120.400 0.007 0.000 2.182 148 D HA -0.182 4.458 4.640 0.000 0.000 0.201 148 D C 2.133 178.461 176.300 0.047 0.000 0.986 148 D CA 1.053 55.140 54.000 0.145 0.000 0.847 148 D CB 0.018 40.886 40.800 0.113 0.000 0.942 148 D HN 0.338 nan 8.370 nan 0.000 0.467 149 E N -0.090 120.097 120.200 -0.021 0.000 2.122 149 E HA 0.031 4.381 4.350 0.000 0.000 0.190 149 E C 2.467 179.013 176.600 -0.089 0.000 0.977 149 E CA 0.101 56.475 56.400 -0.042 0.000 0.820 149 E CB -0.144 29.528 29.700 -0.047 0.000 0.770 149 E HN 0.348 nan 8.360 nan 0.000 0.462 150 L N 0.185 121.301 121.223 -0.179 0.000 2.179 150 L HA 0.037 4.377 4.340 0.000 0.000 0.208 150 L C 1.368 178.033 176.870 -0.342 0.000 1.096 150 L CA 0.673 55.288 54.840 -0.376 0.000 0.779 150 L CB 0.172 41.839 42.059 -0.654 0.000 0.922 150 L HN -0.097 nan 8.230 nan 0.000 0.443 151 S N -0.594 115.035 115.700 -0.118 0.000 2.235 151 S HA 0.285 4.755 4.470 0.000 0.000 0.152 151 S C -1.823 172.860 174.600 0.139 0.000 1.649 151 S CA -1.124 57.115 58.200 0.066 0.000 1.277 151 S CB 0.491 63.791 63.200 0.167 0.000 1.299 151 S HN -0.079 nan 8.310 nan 0.000 0.388 152 P HA -0.037 nan 4.420 nan 0.000 0.222 152 P C 0.859 178.172 177.300 0.021 0.000 1.147 152 P CA 0.859 63.985 63.100 0.044 0.000 0.790 152 P CB 0.085 31.798 31.700 0.022 0.000 0.780 153 N N -0.408 118.312 118.700 0.032 0.000 2.457 153 N HA -0.045 4.695 4.740 0.000 0.000 0.180 153 N C 1.448 176.949 175.510 -0.015 0.000 1.050 153 N CA 1.538 54.594 53.050 0.009 0.000 0.906 153 N CB -0.547 37.952 38.487 0.021 0.000 0.968 153 N HN 0.328 nan 8.380 nan 0.000 0.445 154 T N -3.149 111.397 114.554 -0.013 0.000 3.054 154 T HA 0.494 4.845 4.350 0.000 0.000 0.255 154 T C 0.670 175.106 174.700 -0.441 0.000 1.035 154 T CA -0.488 61.544 62.100 -0.112 0.000 0.941 154 T CB 0.303 69.195 68.868 0.040 0.000 1.026 154 T HN 0.079 nan 8.240 nan 0.000 0.533 155 A N 2.646 125.256 122.820 -0.350 0.000 2.332 155 A HA 0.647 4.967 4.320 0.000 0.000 0.258 155 A C -2.540 174.911 177.584 -0.221 0.000 1.087 155 A CA -1.620 50.183 52.037 -0.389 0.000 0.802 155 A CB -0.125 18.832 19.000 -0.071 0.000 1.042 155 A HN 0.256 nan 8.150 nan 0.000 0.489 156 P HA 0.297 nan 4.420 nan 0.000 0.271 156 P C -0.890 176.276 177.300 -0.223 0.000 1.216 156 P CA 0.322 63.344 63.100 -0.129 0.000 0.771 156 P CB 0.311 31.978 31.700 -0.056 0.000 0.864 157 H N 0.589 119.663 119.070 0.006 0.000 2.481 157 H HA 0.506 5.062 4.556 0.000 0.000 0.339 157 H C 0.331 175.666 175.328 0.011 0.000 1.131 157 H CA -0.184 55.878 56.048 0.022 0.000 1.301 157 H CB 1.027 30.806 29.762 0.029 0.000 1.476 157 H HN 0.262 nan 8.280 nan 0.000 0.529 158 K N 2.218 122.696 120.400 0.130 0.000 2.427 158 K HA 0.236 4.556 4.320 0.000 0.000 0.252 158 K C -1.374 175.214 176.600 -0.019 0.000 0.931 158 K CA -0.948 55.310 56.287 -0.048 0.000 0.793 158 K CB 1.205 33.580 32.500 -0.208 0.000 1.211 158 K HN 0.648 nan 8.250 nan 0.000 0.426 159 Y N 1.424 121.636 120.300 -0.147 0.000 2.320 159 Y HA 0.534 5.084 4.550 0.000 0.000 0.324 159 Y C -1.520 174.233 175.900 -0.245 0.000 1.190 159 Y CA -0.710 57.352 58.100 -0.062 0.000 1.215 159 Y CB 0.675 39.119 38.460 -0.027 0.000 1.221 159 Y HN 0.355 nan 8.280 nan 0.000 0.486 160 Y N 3.397 123.734 120.300 0.062 0.000 2.425 160 Y HA 0.522 5.072 4.550 0.000 0.000 0.344 160 Y C -0.551 175.378 175.900 0.048 0.000 0.969 160 Y CA -1.495 56.582 58.100 -0.039 0.000 1.052 160 Y CB 1.699 40.140 38.460 -0.033 0.000 1.215 160 Y HN 0.580 nan 8.280 nan 0.000 0.451 161 I N 2.640 123.265 120.570 0.092 0.000 2.325 161 I HA 0.423 4.593 4.170 0.000 0.000 0.291 161 I C 0.569 176.573 176.117 -0.188 0.000 1.019 161 I CA -0.240 60.983 61.300 -0.127 0.000 1.302 161 I CB 1.026 38.802 38.000 -0.374 0.000 1.401 161 I HN 0.884 nan 8.210 nan 0.000 0.485 162 G N 7.101 115.811 108.800 -0.151 0.000 2.955 162 G HA2 0.487 4.447 3.960 0.000 0.000 0.336 162 G HA3 0.487 4.447 3.960 0.000 0.000 0.336 162 G C -0.633 174.254 174.900 -0.021 0.000 1.264 162 G CA -0.316 44.743 45.100 -0.069 0.000 1.096 162 G HN 0.408 nan 8.290 nan 0.000 0.486 163 F N 0.859 120.836 119.950 0.045 0.000 2.375 163 F HA 0.332 4.859 4.527 0.000 0.000 0.333 163 F C 1.711 177.469 175.800 -0.071 0.000 1.104 163 F CA -1.182 56.828 58.000 0.017 0.000 1.149 163 F CB 2.034 41.070 39.000 0.059 0.000 1.190 163 F HN 0.399 nan 8.300 nan 0.000 0.533 164 R N 1.537 122.047 120.500 0.016 0.000 2.073 164 R HA -0.079 4.261 4.340 0.000 0.000 0.229 164 R C 0.718 176.779 176.300 -0.397 0.000 1.120 164 R CA 1.825 57.687 56.100 -0.397 0.000 0.967 164 R CB -0.293 29.463 30.300 -0.907 0.000 0.862 164 R HN 0.744 nan 8.270 nan 0.000 0.436 165 Y N -1.364 119.013 120.300 0.127 0.000 2.500 165 Y HA 0.297 4.847 4.550 0.000 0.000 0.246 165 Y C -0.072 175.894 175.900 0.109 0.000 1.146 165 Y CA -0.610 57.517 58.100 0.045 0.000 1.230 165 Y CB 1.095 39.483 38.460 -0.120 0.000 1.214 165 Y HN -0.142 nan 8.280 nan 0.000 0.526 166 V N -4.084 115.971 119.914 0.235 0.000 3.181 166 V HA 0.478 4.598 4.120 0.000 0.000 0.308 166 V C -0.532 175.631 176.094 0.116 0.000 1.214 166 V CA -1.364 61.010 62.300 0.124 0.000 1.053 166 V CB 1.554 33.455 31.823 0.130 0.000 1.069 166 V HN -0.039 nan 8.190 nan 0.000 0.441 167 H N 1.936 121.146 119.070 0.233 0.000 2.652 167 H HA 0.389 4.945 4.556 0.000 0.000 0.349 167 H C -2.349 173.149 175.328 0.283 0.000 1.099 167 H CA -1.185 54.986 56.048 0.205 0.000 1.417 167 H CB 1.247 31.087 29.762 0.130 0.000 1.457 167 H HN 0.570 nan 8.280 nan 0.000 0.568 168 P HA 0.113 nan 4.420 nan 0.000 0.276 168 P C 0.006 177.393 177.300 0.144 0.000 1.243 168 P CA -0.219 63.000 63.100 0.198 0.000 0.768 168 P CB 0.697 32.433 31.700 0.061 0.000 0.856 169 L N 2.552 123.866 121.223 0.152 0.000 2.452 169 L HA 0.073 4.413 4.340 0.000 0.000 0.267 169 L C 2.097 178.983 176.870 0.026 0.000 1.188 169 L CA -0.141 54.746 54.840 0.078 0.000 0.821 169 L CB -0.280 41.808 42.059 0.048 0.000 1.102 169 L HN 0.388 nan 8.230 nan 0.000 0.470 170 T N 0.115 114.670 114.554 0.002 0.000 2.649 170 T HA -0.249 4.101 4.350 0.000 0.000 0.268 170 T C 1.544 176.172 174.700 -0.120 0.000 1.036 170 T CA 2.014 64.091 62.100 -0.037 0.000 1.157 170 T CB -0.189 68.656 68.868 -0.039 0.000 0.861 170 T HN 0.593 nan 8.240 nan 0.000 0.445 171 E N 1.036 121.165 120.200 -0.119 0.000 2.110 171 E HA -0.104 4.246 4.350 0.000 0.000 0.193 171 E C 2.314 178.777 176.600 -0.229 0.000 0.988 171 E CA 1.111 57.373 56.400 -0.230 0.000 0.804 171 E CB -0.230 29.490 29.700 0.033 0.000 0.745 171 E HN 0.631 nan 8.360 nan 0.000 0.458 172 E N 0.330 120.495 120.200 -0.059 0.000 2.106 172 E HA -0.147 4.203 4.350 0.000 0.000 0.192 172 E C 2.069 178.642 176.600 -0.045 0.000 0.984 172 E CA 0.910 57.304 56.400 -0.010 0.000 0.806 172 E CB -0.165 29.582 29.700 0.078 0.000 0.750 172 E HN 0.285 nan 8.360 nan 0.000 0.458 173 A N 1.344 124.132 122.820 -0.053 0.000 1.877 173 A HA -0.170 4.150 4.320 0.000 0.000 0.216 173 A C 2.203 179.693 177.584 -0.157 0.000 1.186 173 A CA 1.094 53.109 52.037 -0.036 0.000 0.620 173 A CB -0.606 18.398 19.000 0.007 0.000 0.822 173 A HN 0.125 nan 8.150 nan 0.000 0.443 174 I N -0.657 119.766 120.570 -0.245 0.000 2.163 174 I HA -0.279 3.891 4.170 0.000 0.000 0.243 174 I C 2.562 178.521 176.117 -0.263 0.000 1.085 174 I CA 1.829 62.953 61.300 -0.293 0.000 1.347 174 I CB -0.394 37.199 38.000 -0.678 0.000 1.044 174 I HN 0.503 nan 8.210 nan 0.000 0.408 175 E N 0.893 120.918 120.200 -0.292 0.000 2.085 175 E HA -0.311 4.039 4.350 0.000 0.000 0.194 175 E C 2.158 178.743 176.600 -0.025 0.000 0.994 175 E CA 1.644 58.002 56.400 -0.070 0.000 0.801 175 E CB -0.025 29.672 29.700 -0.005 0.000 0.743 175 E HN 0.457 nan 8.360 nan 0.000 0.453 176 E N -0.197 119.981 120.200 -0.036 0.000 2.106 176 E HA -0.188 4.162 4.350 0.000 0.000 0.192 176 E C 2.136 178.725 176.600 -0.017 0.000 0.984 176 E CA 0.924 57.341 56.400 0.029 0.000 0.806 176 E CB -0.005 29.769 29.700 0.122 0.000 0.750 176 E HN 0.319 nan 8.360 nan 0.000 0.458 177 M N 0.605 120.034 119.600 -0.286 0.000 2.080 177 M HA -0.174 4.306 4.480 0.000 0.000 0.260 177 M C 2.170 178.386 176.300 -0.141 0.000 1.068 177 M CA 1.455 56.474 55.300 -0.467 0.000 1.109 177 M CB -0.233 31.953 32.600 -0.691 0.000 1.342 177 M HN 0.031 nan 8.290 nan 0.000 0.405 178 E N 0.299 120.475 120.200 -0.040 0.000 2.051 178 E HA -0.171 4.179 4.350 0.000 0.000 0.192 178 E C 2.122 178.748 176.600 0.042 0.000 0.991 178 E CA 1.060 57.491 56.400 0.051 0.000 0.799 178 E CB -0.288 29.500 29.700 0.147 0.000 0.748 178 E HN 0.471 nan 8.360 nan 0.000 0.449 179 R N 1.101 121.625 120.500 0.041 0.000 2.127 179 R HA -0.115 4.225 4.340 0.000 0.000 0.238 179 R C 1.495 177.819 176.300 0.041 0.000 1.134 179 R CA 0.924 57.050 56.100 0.044 0.000 0.975 179 R CB -0.637 29.691 30.300 0.046 0.000 0.865 179 R HN 0.189 nan 8.270 nan 0.000 0.447 180 D N -0.205 120.224 120.400 0.048 0.000 2.348 180 D HA 0.032 4.672 4.640 0.000 0.000 0.216 180 D C 0.863 177.184 176.300 0.035 0.000 0.970 180 D CA 1.028 55.065 54.000 0.063 0.000 0.889 180 D CB -0.105 40.783 40.800 0.146 0.000 0.912 180 D HN 0.446 nan 8.370 nan 0.000 0.524 181 G N 0.690 109.501 108.800 0.019 0.000 2.246 181 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 181 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 181 G C 0.036 174.930 174.900 -0.010 0.000 1.055 181 G CA -0.268 44.836 45.100 0.006 0.000 0.851 181 G HN 0.171 nan 8.290 nan 0.000 0.500 182 L N -0.009 121.199 121.223 -0.025 0.000 2.483 182 L HA 0.238 4.578 4.340 0.000 0.000 0.276 182 L C 1.694 178.525 176.870 -0.066 0.000 1.213 182 L CA 0.655 55.466 54.840 -0.049 0.000 0.843 182 L CB 0.363 42.366 42.059 -0.092 0.000 1.107 182 L HN 0.447 nan 8.230 nan 0.000 0.487 183 E N 1.362 121.522 120.200 -0.066 0.000 2.230 183 E HA 0.030 4.380 4.350 0.000 0.000 0.192 183 E C 0.418 176.961 176.600 -0.095 0.000 0.987 183 E CA 0.495 56.854 56.400 -0.068 0.000 0.841 183 E CB 0.429 30.095 29.700 -0.055 0.000 0.783 183 E HN 0.341 nan 8.360 nan 0.000 0.481 184 R N -0.038 120.391 120.500 -0.119 0.000 2.604 184 R HA 0.565 4.905 4.340 0.000 0.000 0.281 184 R C -1.962 174.202 176.300 -0.227 0.000 1.020 184 R CA -0.382 55.635 56.100 -0.139 0.000 0.899 184 R CB 1.932 32.194 30.300 -0.062 0.000 1.205 184 R HN -0.007 nan 8.270 nan 0.000 0.450 185 A N 5.561 128.143 122.820 -0.396 0.000 2.343 185 A HA 0.581 4.901 4.320 0.000 0.000 0.308 185 A C -0.886 176.519 177.584 -0.297 0.000 1.092 185 A CA -0.692 50.971 52.037 -0.623 0.000 0.751 185 A CB 0.835 18.854 19.000 -1.634 0.000 1.203 185 A HN 0.659 nan 8.150 nan 0.000 0.452 186 I N 2.546 123.092 120.570 -0.041 0.000 2.354 186 I HA 0.418 4.588 4.170 0.000 0.000 0.286 186 I C 0.733 177.023 176.117 0.289 0.000 1.007 186 I CA -0.409 60.990 61.300 0.165 0.000 1.167 186 I CB 1.907 39.955 38.000 0.080 0.000 1.320 186 I HN 0.721 nan 8.210 nan 0.000 0.458 187 A N 7.677 130.796 122.820 0.499 0.000 2.475 187 A HA 0.224 4.544 4.320 0.000 0.000 0.293 187 A C -0.474 177.294 177.584 0.306 0.000 1.252 187 A CA 0.134 52.458 52.037 0.478 0.000 0.920 187 A CB -0.390 18.919 19.000 0.515 0.000 1.125 187 A HN 0.740 nan 8.150 nan 0.000 0.528 188 F N 3.986 124.002 119.950 0.111 0.000 2.311 188 F HA 0.253 4.780 4.527 0.000 0.000 0.371 188 F C 0.772 176.646 175.800 0.125 0.000 1.083 188 F CA -0.740 57.280 58.000 0.034 0.000 1.113 188 F CB 0.724 39.698 39.000 -0.043 0.000 1.349 188 F HN 0.501 nan 8.300 nan 0.000 0.470 189 T N 4.162 118.998 114.554 0.471 0.000 2.928 189 T HA -0.016 4.334 4.350 0.000 0.000 0.305 189 T C 0.925 175.782 174.700 0.262 0.000 1.035 189 T CA -0.160 62.142 62.100 0.336 0.000 1.145 189 T CB 0.902 70.007 68.868 0.394 0.000 0.963 189 T HN 0.671 nan 8.240 nan 0.000 0.545 190 Q N 3.353 123.166 119.800 0.020 0.000 2.360 190 Q HA 0.080 4.420 4.340 0.000 0.000 0.202 190 Q C -0.637 175.271 176.000 -0.153 0.000 0.915 190 Q CA 0.339 56.133 55.803 -0.015 0.000 0.943 190 Q CB 0.154 28.822 28.738 -0.116 0.000 1.064 190 Q HN 0.764 nan 8.270 nan 0.000 0.511 191 Y N 0.919 121.199 120.300 -0.034 0.000 2.452 191 Y HA 0.160 4.710 4.550 0.000 0.000 0.348 191 Y C -1.339 174.315 175.900 -0.409 0.000 0.985 191 Y CA -2.277 55.678 58.100 -0.241 0.000 1.214 191 Y CB 0.681 39.002 38.460 -0.232 0.000 1.136 191 Y HN 0.018 nan 8.280 nan 0.000 0.523 192 P HA -0.144 nan 4.420 nan 0.000 0.218 192 P C -0.496 176.541 177.300 -0.439 0.000 1.149 192 P CA 1.319 63.682 63.100 -1.228 0.000 0.817 192 P CB 0.312 31.395 31.700 -1.029 0.000 0.785 193 Q N -1.303 118.408 119.800 -0.147 0.000 2.293 193 Q HA 0.327 4.667 4.340 0.000 0.000 0.261 193 Q C -0.878 175.236 176.000 0.189 0.000 0.960 193 Q CA -0.635 55.189 55.803 0.035 0.000 0.882 193 Q CB 0.685 29.410 28.738 -0.023 0.000 1.275 193 Q HN 0.114 nan 8.270 nan 0.000 0.445 194 Y N 1.481 121.840 120.300 0.098 0.000 2.436 194 Y HA 0.334 4.884 4.550 0.000 0.000 0.336 194 Y C -0.232 175.735 175.900 0.112 0.000 1.049 194 Y CA 0.190 58.341 58.100 0.084 0.000 1.294 194 Y CB 0.743 39.244 38.460 0.068 0.000 1.179 194 Y HN 0.609 nan 8.280 nan 0.000 0.520 195 S N 4.180 119.710 115.700 -0.284 0.000 2.532 195 S HA 0.269 4.739 4.470 0.000 0.000 0.301 195 S C 0.489 174.758 174.600 -0.553 0.000 1.083 195 S CA -0.937 57.094 58.200 -0.282 0.000 1.025 195 S CB 0.783 63.683 63.200 -0.500 0.000 1.056 195 S HN 0.975 nan 8.310 nan 0.000 0.494 196 C N 2.531 121.700 119.300 -0.220 0.000 2.419 196 C HA -0.018 4.442 4.460 0.000 0.000 0.283 196 C C 2.857 177.706 174.990 -0.235 0.000 1.373 196 C CA 1.103 60.019 59.018 -0.170 0.000 1.781 196 C CB -1.806 25.936 27.740 0.003 0.000 1.886 196 C HN 0.960 nan 8.230 nan 0.000 0.520 197 S N 0.850 116.381 115.700 -0.281 0.000 2.461 197 S HA -0.090 4.380 4.470 0.000 0.000 0.228 197 S C 1.362 175.777 174.600 -0.308 0.000 1.005 197 S CA 1.685 59.732 58.200 -0.254 0.000 0.942 197 S CB -0.536 62.509 63.200 -0.257 0.000 0.776 197 S HN 0.782 nan 8.310 nan 0.000 0.514 198 T N -1.502 112.756 114.554 -0.493 0.000 3.518 198 T HA 0.167 4.517 4.350 0.000 0.000 0.211 198 T C 1.810 176.201 174.700 -0.514 0.000 0.940 198 T CA 0.800 62.483 62.100 -0.696 0.000 1.307 198 T CB -1.073 66.928 68.868 -1.445 0.000 1.392 198 T HN 0.140 nan 8.240 nan 0.000 0.382 199 T N 1.738 115.931 114.554 -0.602 0.000 2.708 199 T HA 0.062 4.413 4.350 0.000 0.000 0.266 199 T C 2.214 176.732 174.700 -0.304 0.000 1.037 199 T CA 1.633 63.539 62.100 -0.323 0.000 1.146 199 T CB -1.190 67.462 68.868 -0.361 0.000 0.865 199 T HN 0.615 nan 8.240 nan 0.000 0.435 200 G N 0.609 109.095 108.800 -0.523 0.000 2.440 200 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 200 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 200 G C 1.864 176.733 174.900 -0.052 0.000 1.154 200 G CA 1.321 46.330 45.100 -0.151 0.000 0.767 200 G HN 0.531 nan 8.290 nan 0.000 0.552 201 S N 0.184 115.821 115.700 -0.105 0.000 2.368 201 S HA -0.111 4.359 4.470 0.000 0.000 0.225 201 S C 2.659 177.241 174.600 -0.030 0.000 1.030 201 S CA 1.930 60.098 58.200 -0.053 0.000 0.999 201 S CB -0.432 62.729 63.200 -0.065 0.000 0.844 201 S HN 0.296 nan 8.310 nan 0.000 0.459 202 S N 1.308 116.989 115.700 -0.032 0.000 2.368 202 S HA 0.047 4.517 4.470 0.000 0.000 0.225 202 S C 1.776 176.411 174.600 0.058 0.000 1.030 202 S CA 1.383 59.593 58.200 0.015 0.000 0.999 202 S CB -0.445 62.799 63.200 0.073 0.000 0.844 202 S HN 0.478 nan 8.310 nan 0.000 0.459 203 L N 1.389 122.668 121.223 0.094 0.000 2.072 203 L HA -0.083 4.257 4.340 0.000 0.000 0.205 203 L C 2.115 179.079 176.870 0.157 0.000 1.079 203 L CA 0.801 55.754 54.840 0.189 0.000 0.752 203 L CB -0.715 41.491 42.059 0.244 0.000 0.906 203 L HN 0.224 nan 8.230 nan 0.000 0.436 204 N N 0.691 119.456 118.700 0.110 0.000 2.149 204 N HA -0.185 4.555 4.740 0.000 0.000 0.188 204 N C 1.868 177.418 175.510 0.066 0.000 1.019 204 N CA 1.557 54.665 53.050 0.097 0.000 0.857 204 N CB -0.373 38.157 38.487 0.071 0.000 0.997 204 N HN 0.315 nan 8.380 nan 0.000 0.426 205 A N 0.791 123.624 122.820 0.022 0.000 1.940 205 A HA -0.103 4.217 4.320 0.000 0.000 0.219 205 A C 2.276 179.819 177.584 -0.068 0.000 1.176 205 A CA 1.016 53.044 52.037 -0.015 0.000 0.631 205 A CB -0.629 18.355 19.000 -0.027 0.000 0.814 205 A HN 0.259 nan 8.150 nan 0.000 0.446 206 I N -2.243 118.261 120.570 -0.110 0.000 2.233 206 I HA -0.215 3.955 4.170 0.000 0.000 0.243 206 I C 2.457 178.325 176.117 -0.414 0.000 1.093 206 I CA 1.629 62.758 61.300 -0.285 0.000 1.380 206 I CB -0.501 37.283 38.000 -0.361 0.000 1.067 206 I HN 0.531 nan 8.210 nan 0.000 0.413 207 Y N 2.198 122.166 120.300 -0.553 0.000 2.097 207 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 207 Y C 2.703 178.446 175.900 -0.261 0.000 1.152 207 Y CA 1.600 59.336 58.100 -0.607 0.000 1.136 207 Y CB -0.334 37.862 38.460 -0.439 0.000 0.975 207 Y HN -0.066 nan 8.280 nan 0.000 0.498 208 R N -1.156 119.163 120.500 -0.301 0.000 2.105 208 R HA -0.234 4.106 4.340 0.000 0.000 0.239 208 R C 2.170 178.298 176.300 -0.286 0.000 1.135 208 R CA 1.745 57.672 56.100 -0.289 0.000 0.967 208 R CB -0.865 29.398 30.300 -0.061 0.000 0.861 208 R HN 0.560 nan 8.270 nan 0.000 0.442 209 Y N 0.263 120.350 120.300 -0.354 0.000 2.097 209 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 209 Y C 1.725 177.389 175.900 -0.392 0.000 1.152 209 Y CA 1.609 59.484 58.100 -0.375 0.000 1.136 209 Y CB -0.433 37.746 38.460 -0.468 0.000 0.975 209 Y HN 0.010 nan 8.280 nan 0.000 0.498 210 Y N 0.186 120.310 120.300 -0.294 0.000 2.263 210 Y HA -0.220 4.330 4.550 0.000 0.000 0.292 210 Y C 2.775 178.452 175.900 -0.371 0.000 1.130 210 Y CA 1.460 59.377 58.100 -0.304 0.000 1.179 210 Y CB -0.607 37.768 38.460 -0.142 0.000 0.998 210 Y HN 0.273 nan 8.280 nan 0.000 0.532 211 N N 0.669 119.148 118.700 -0.369 0.000 2.104 211 N HA -0.290 4.450 4.740 0.000 0.000 0.190 211 N C 1.976 177.337 175.510 -0.248 0.000 1.024 211 N CA 1.700 54.532 53.050 -0.363 0.000 0.853 211 N CB -0.139 37.993 38.487 -0.592 0.000 1.008 211 N HN 0.510 nan 8.380 nan 0.000 0.424 212 Q N 0.824 120.452 119.800 -0.287 0.000 2.123 212 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 212 Q C 2.053 177.903 176.000 -0.250 0.000 0.966 212 Q CA 1.564 57.225 55.803 -0.236 0.000 0.845 212 Q CB 0.076 28.679 28.738 -0.225 0.000 0.907 212 Q HN 0.344 nan 8.270 nan 0.000 0.439 213 V N -2.538 117.151 119.914 -0.374 0.000 3.141 213 V HA 0.234 4.354 4.120 0.000 0.000 0.265 213 V C 1.218 177.220 176.094 -0.152 0.000 1.126 213 V CA 0.960 63.079 62.300 -0.302 0.000 1.141 213 V CB -0.928 30.627 31.823 -0.447 0.000 0.743 213 V HN 0.471 nan 8.190 nan 0.000 0.492 214 G N 0.377 109.102 108.800 -0.126 0.000 2.273 214 G HA2 -0.305 3.655 3.960 0.000 0.000 0.280 214 G HA3 -0.305 3.655 3.960 0.000 0.000 0.280 214 G C 0.113 175.000 174.900 -0.021 0.000 1.047 214 G CA 0.757 45.819 45.100 -0.063 0.000 0.869 214 G HN 0.842 nan 8.290 nan 0.000 0.502 215 R N -1.044 119.464 120.500 0.012 0.000 2.698 215 R HA 0.536 4.876 4.340 0.000 0.000 0.275 215 R C -0.180 176.186 176.300 0.111 0.000 1.001 215 R CA -1.046 55.093 56.100 0.065 0.000 0.896 215 R CB 1.222 31.575 30.300 0.089 0.000 1.218 215 R HN 0.092 nan 8.270 nan 0.000 0.462 216 K N 2.352 122.785 120.400 0.055 0.000 2.168 216 K HA 0.307 4.627 4.320 0.000 0.000 0.258 216 K C -2.345 174.229 176.600 -0.042 0.000 1.010 216 K CA -1.412 54.865 56.287 -0.016 0.000 0.929 216 K CB 0.636 33.123 32.500 -0.021 0.000 0.998 216 K HN 0.259 nan 8.250 nan 0.000 0.479 217 P HA 0.013 nan 4.420 nan 0.000 0.269 217 P C -0.294 177.025 177.300 0.032 0.000 1.209 217 P CA -0.055 62.942 63.100 -0.172 0.000 0.776 217 P CB 0.699 32.277 31.700 -0.204 0.000 0.876 218 T N -2.109 112.515 114.554 0.117 0.000 3.105 218 T HA 0.325 4.675 4.350 0.000 0.000 0.253 218 T C 0.578 175.293 174.700 0.025 0.000 1.047 218 T CA -0.047 62.092 62.100 0.065 0.000 0.944 218 T CB -0.563 68.353 68.868 0.080 0.000 1.016 218 T HN 0.355 nan 8.240 nan 0.000 0.544 219 M N -0.163 119.445 119.600 0.014 0.000 2.572 219 M HA 0.571 5.051 4.480 0.000 0.000 0.299 219 M C -0.681 175.563 176.300 -0.093 0.000 1.205 219 M CA -1.213 54.036 55.300 -0.085 0.000 0.876 219 M CB 2.305 34.782 32.600 -0.206 0.000 1.728 219 M HN -0.253 nan 8.290 nan 0.000 0.458 220 K N 1.274 121.609 120.400 -0.108 0.000 2.368 220 K HA 0.234 4.554 4.320 0.000 0.000 0.282 220 K C -1.853 174.697 176.600 -0.082 0.000 1.035 220 K CA 0.117 56.371 56.287 -0.055 0.000 0.973 220 K CB 0.625 33.102 32.500 -0.039 0.000 0.957 220 K HN 0.709 nan 8.250 nan 0.000 0.474 221 W N 1.678 122.974 121.300 -0.007 0.000 2.578 221 W HA 0.305 4.965 4.660 0.000 0.000 0.346 221 W C -0.063 176.603 176.519 0.244 0.000 1.075 221 W CA -0.071 57.360 57.345 0.142 0.000 1.233 221 W CB 1.848 31.392 29.460 0.140 0.000 1.358 221 W HN 0.743 nan 8.180 nan 0.000 0.574 222 S N 0.157 116.299 115.700 0.735 0.000 2.643 222 S HA 0.762 5.232 4.470 0.000 0.000 0.270 222 S C -1.162 173.750 174.600 0.519 0.000 1.166 222 S CA -0.920 57.671 58.200 0.651 0.000 0.815 222 S CB 1.935 65.425 63.200 0.483 0.000 1.139 222 S HN 0.423 nan 8.310 nan 0.000 0.472 223 T N 0.408 115.064 114.554 0.171 0.000 2.912 223 T HA 0.614 4.964 4.350 0.000 0.000 0.299 223 T C -1.494 173.087 174.700 -0.199 0.000 1.052 223 T CA -0.697 61.315 62.100 -0.148 0.000 0.996 223 T CB 0.688 69.172 68.868 -0.639 0.000 1.070 223 T HN 0.632 nan 8.240 nan 0.000 0.465 224 I N 5.497 125.892 120.570 -0.292 0.000 2.282 224 I HA 0.275 4.445 4.170 0.000 0.000 0.290 224 I C 1.059 177.266 176.117 0.151 0.000 1.090 224 I CA -0.387 60.794 61.300 -0.198 0.000 1.231 224 I CB 0.893 38.569 38.000 -0.539 0.000 1.434 224 I HN 0.727 nan 8.210 nan 0.000 0.487 225 D N 6.673 127.177 120.400 0.174 0.000 2.367 225 D HA 0.032 4.672 4.640 0.000 0.000 0.207 225 D C 0.549 177.100 176.300 0.418 0.000 1.034 225 D CA -0.007 54.155 54.000 0.271 0.000 0.861 225 D CB 0.730 41.629 40.800 0.166 0.000 0.943 225 D HN 0.538 nan 8.370 nan 0.000 0.515 226 R N -0.647 120.106 120.500 0.422 0.000 2.690 226 R HA 0.385 4.725 4.340 0.000 0.000 0.269 226 R C -1.605 175.026 176.300 0.551 0.000 1.037 226 R CA -1.012 55.334 56.100 0.410 0.000 0.877 226 R CB 0.487 30.951 30.300 0.273 0.000 1.255 226 R HN 0.146 nan 8.270 nan 0.000 0.467 227 W N 0.151 121.570 121.300 0.199 0.000 0.734 227 W HA 0.252 4.912 4.660 0.000 0.000 0.315 227 W C -2.687 173.955 176.519 0.205 0.000 0.859 227 W CA -1.467 55.998 57.345 0.199 0.000 1.307 227 W CB -0.240 29.348 29.460 0.214 0.000 1.264 227 W HN 0.490 nan 8.180 nan 0.000 0.508 228 P HA -0.085 nan 4.420 nan 0.000 0.226 228 P C 1.251 178.620 177.300 0.116 0.000 1.153 228 P CA 2.044 65.166 63.100 0.038 0.000 0.777 228 P CB 0.044 31.754 31.700 0.016 0.000 0.794 229 T N -5.941 108.727 114.554 0.190 0.000 3.231 229 T HA 0.052 4.402 4.350 0.000 0.000 0.292 229 T C 0.595 175.431 174.700 0.226 0.000 1.001 229 T CA -0.479 61.721 62.100 0.166 0.000 0.920 229 T CB -1.066 67.862 68.868 0.100 0.000 1.140 229 T HN 0.093 nan 8.240 nan 0.000 0.525 230 H N 2.715 121.948 119.070 0.272 0.000 3.125 230 H HA -0.061 4.495 4.556 0.000 0.000 0.310 230 H C 1.549 176.996 175.328 0.198 0.000 0.980 230 H CA 1.454 57.665 56.048 0.272 0.000 1.422 230 H CB 0.630 30.598 29.762 0.343 0.000 1.432 230 H HN 0.740 nan 8.280 nan 0.000 0.577 231 H N 3.536 122.383 119.070 -0.372 0.000 2.387 231 H HA -0.121 4.435 4.556 0.000 0.000 0.299 231 H C 1.705 177.038 175.328 0.007 0.000 1.099 231 H CA 1.740 57.699 56.048 -0.148 0.000 1.315 231 H CB 0.003 29.657 29.762 -0.181 0.000 1.380 231 H HN 0.532 nan 8.280 nan 0.000 0.513 232 L N -0.373 120.548 121.223 -0.502 0.000 2.179 232 L HA -0.020 4.320 4.340 0.000 0.000 0.208 232 L C 2.440 179.362 176.870 0.086 0.000 1.096 232 L CA 0.485 55.228 54.840 -0.163 0.000 0.779 232 L CB -0.243 41.726 42.059 -0.151 0.000 0.922 232 L HN 0.281 nan 8.230 nan 0.000 0.443 233 L N 0.295 121.688 121.223 0.284 0.000 2.012 233 L HA -0.238 4.102 4.340 0.000 0.000 0.210 233 L C 2.438 179.373 176.870 0.108 0.000 1.073 233 L CA 1.838 56.813 54.840 0.226 0.000 0.748 233 L CB -0.377 41.949 42.059 0.445 0.000 0.891 233 L HN 0.059 nan 8.230 nan 0.000 0.431 234 I N -0.321 120.367 120.570 0.197 0.000 2.208 234 I HA -0.329 3.841 4.170 0.000 0.000 0.245 234 I C 2.576 178.772 176.117 0.132 0.000 1.097 234 I CA 1.698 63.122 61.300 0.206 0.000 1.363 234 I CB -1.524 36.559 38.000 0.139 0.000 1.051 234 I HN 0.577 nan 8.210 nan 0.000 0.413 235 Q N 0.184 120.025 119.800 0.068 0.000 2.084 235 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 235 Q C 2.611 178.611 176.000 0.000 0.000 0.978 235 Q CA 2.188 58.016 55.803 0.041 0.000 0.844 235 Q CB 0.049 28.806 28.738 0.031 0.000 0.898 235 Q HN 0.526 nan 8.270 nan 0.000 0.426 236 C N -0.098 119.154 119.300 -0.080 0.000 2.413 236 C HA -0.139 4.322 4.460 0.000 0.000 0.276 236 C C 2.298 177.110 174.990 -0.296 0.000 1.236 236 C CA 0.671 59.534 59.018 -0.258 0.000 1.735 236 C CB -1.331 26.175 27.740 -0.390 0.000 2.031 236 C HN 0.561 nan 8.230 nan 0.000 0.474 237 F N 1.532 121.413 119.950 -0.116 0.000 2.069 237 F HA -0.184 4.343 4.527 0.000 0.000 0.298 237 F C 2.654 178.459 175.800 0.008 0.000 1.113 237 F CA 1.357 59.323 58.000 -0.057 0.000 1.214 237 F CB -0.652 38.353 39.000 0.009 0.000 0.978 237 F HN 0.170 nan 8.300 nan 0.000 0.474 238 A N 0.069 123.016 122.820 0.212 0.000 1.883 238 A HA -0.233 4.087 4.320 0.000 0.000 0.217 238 A C 1.853 179.501 177.584 0.107 0.000 1.186 238 A CA 2.182 54.297 52.037 0.129 0.000 0.624 238 A CB -0.893 18.154 19.000 0.079 0.000 0.822 238 A HN 0.295 nan 8.150 nan 0.000 0.444 239 D N -0.806 119.651 120.400 0.095 0.000 2.104 239 D HA -0.160 4.480 4.640 0.000 0.000 0.194 239 D C 1.740 178.160 176.300 0.200 0.000 0.994 239 D CA 1.593 55.664 54.000 0.118 0.000 0.830 239 D CB -0.629 40.239 40.800 0.115 0.000 0.959 239 D HN 0.742 nan 8.370 nan 0.000 0.452 240 H N -0.319 118.769 119.070 0.031 0.000 2.423 240 H HA 0.008 4.564 4.556 0.000 0.000 0.297 240 H C 2.308 177.653 175.328 0.029 0.000 1.075 240 H CA 0.265 56.327 56.048 0.023 0.000 1.342 240 H CB 0.257 30.034 29.762 0.025 0.000 1.395 240 H HN 0.137 nan 8.280 nan 0.000 0.530 241 I N 0.735 121.406 120.570 0.169 0.000 2.179 241 I HA -0.283 3.887 4.170 0.000 0.000 0.242 241 I C 2.281 178.426 176.117 0.046 0.000 1.088 241 I CA 1.013 62.362 61.300 0.080 0.000 1.357 241 I CB -0.160 37.871 38.000 0.053 0.000 1.051 241 I HN 0.194 nan 8.210 nan 0.000 0.409 242 L N 0.506 121.754 121.223 0.043 0.000 2.046 242 L HA -0.257 4.083 4.340 0.000 0.000 0.208 242 L C 2.625 179.480 176.870 -0.026 0.000 1.077 242 L CA 1.487 56.334 54.840 0.012 0.000 0.747 242 L CB -0.549 41.521 42.059 0.017 0.000 0.896 242 L HN 0.218 nan 8.230 nan 0.000 0.432 243 K N 0.082 120.459 120.400 -0.038 0.000 2.063 243 K HA -0.267 4.053 4.320 0.000 0.000 0.208 243 K C 2.066 178.513 176.600 -0.256 0.000 1.048 243 K CA 1.768 57.970 56.287 -0.141 0.000 0.928 243 K CB 0.073 32.511 32.500 -0.104 0.000 0.713 243 K HN 0.061 nan 8.250 nan 0.000 0.442 244 E N 0.535 120.686 120.200 -0.082 0.000 2.112 244 E HA -0.051 4.299 4.350 0.000 0.000 0.190 244 E C 1.833 178.521 176.600 0.146 0.000 0.979 244 E CA 0.751 57.160 56.400 0.015 0.000 0.814 244 E CB -0.037 29.721 29.700 0.098 0.000 0.762 244 E HN 0.284 nan 8.360 nan 0.000 0.460 245 L N 0.764 122.075 121.223 0.146 0.000 2.079 245 L HA -0.212 4.128 4.340 0.000 0.000 0.210 245 L C 1.638 178.614 176.870 0.177 0.000 1.081 245 L CA 1.283 56.248 54.840 0.209 0.000 0.752 245 L CB -0.374 41.703 42.059 0.030 0.000 0.896 245 L HN 0.119 nan 8.230 nan 0.000 0.433 246 D N -1.161 119.235 120.400 -0.006 0.000 2.263 246 D HA -0.168 4.472 4.640 0.000 0.000 0.208 246 D C 1.938 178.219 176.300 -0.032 0.000 0.971 246 D CA 1.086 55.046 54.000 -0.066 0.000 0.867 246 D CB -0.155 40.533 40.800 -0.186 0.000 0.929 246 D HN 0.398 nan 8.370 nan 0.000 0.492 247 H N -1.134 117.972 119.070 0.061 0.000 2.548 247 H HA 0.105 4.661 4.556 0.000 0.000 0.265 247 H C 0.404 175.682 175.328 -0.084 0.000 0.969 247 H CA -0.117 55.907 56.048 -0.039 0.000 1.155 247 H CB -0.278 29.407 29.762 -0.127 0.000 1.394 247 H HN 0.120 nan 8.280 nan 0.000 0.570 248 F N 1.632 121.624 119.950 0.071 0.000 2.406 248 F HA 0.218 4.745 4.527 0.000 0.000 0.327 248 F C -1.469 174.347 175.800 0.027 0.000 1.153 248 F CA -2.331 55.691 58.000 0.036 0.000 1.218 248 F CB 0.061 39.067 39.000 0.011 0.000 1.215 248 F HN -0.096 nan 8.300 nan 0.000 0.570 249 P HA -0.044 nan 4.420 nan 0.000 0.262 249 P C 1.035 178.408 177.300 0.121 0.000 1.182 249 P CA 0.272 63.447 63.100 0.125 0.000 0.761 249 P CB 0.470 32.230 31.700 0.099 0.000 0.795 250 L N 3.529 124.800 121.223 0.081 0.000 2.051 250 L HA -0.256 4.084 4.340 0.000 0.000 0.214 250 L C 2.079 178.974 176.870 0.042 0.000 1.076 250 L CA 1.790 56.665 54.840 0.058 0.000 0.758 250 L CB -0.320 41.763 42.059 0.039 0.000 0.890 250 L HN 0.476 nan 8.230 nan 0.000 0.433 251 E N -0.673 119.551 120.200 0.040 0.000 2.418 251 E HA -0.206 4.144 4.350 0.000 0.000 0.197 251 E C 1.181 177.793 176.600 0.020 0.000 1.026 251 E CA 0.740 57.155 56.400 0.025 0.000 0.862 251 E CB -0.085 29.629 29.700 0.023 0.000 0.799 251 E HN 0.465 nan 8.360 nan 0.000 0.518 252 K N 0.737 121.158 120.400 0.035 0.000 2.355 252 K HA 0.159 4.479 4.320 0.000 0.000 0.198 252 K C 1.863 178.427 176.600 -0.059 0.000 1.039 252 K CA -0.147 56.147 56.287 0.012 0.000 1.075 252 K CB 0.264 32.808 32.500 0.073 0.000 0.870 252 K HN 0.092 nan 8.250 nan 0.000 0.540 253 R N 1.017 121.493 120.500 -0.040 0.000 2.096 253 R HA -0.085 4.255 4.340 0.000 0.000 0.240 253 R C 1.616 177.832 176.300 -0.139 0.000 1.139 253 R CA 1.873 57.910 56.100 -0.106 0.000 0.952 253 R CB 0.037 30.319 30.300 -0.031 0.000 0.854 253 R HN -0.027 nan 8.270 nan 0.000 0.436 254 S N 0.260 115.913 115.700 -0.079 0.000 2.453 254 S HA -0.118 4.352 4.470 0.000 0.000 0.231 254 S C 1.464 176.015 174.600 -0.080 0.000 1.005 254 S CA 1.188 59.348 58.200 -0.066 0.000 0.949 254 S CB -0.023 63.157 63.200 -0.034 0.000 0.774 254 S HN 0.393 nan 8.310 nan 0.000 0.510 255 E N 1.531 121.674 120.200 -0.094 0.000 2.435 255 E HA 0.046 4.396 4.350 0.000 0.000 0.195 255 E C 0.150 176.663 176.600 -0.144 0.000 1.029 255 E CA 0.031 56.377 56.400 -0.091 0.000 0.865 255 E CB -0.111 29.552 29.700 -0.063 0.000 0.833 255 E HN 0.117 nan 8.360 nan 0.000 0.510 256 V N 1.375 121.139 119.914 -0.250 0.000 2.673 256 V HA 0.004 4.124 4.120 0.000 0.000 0.303 256 V C 0.213 176.173 176.094 -0.222 0.000 1.046 256 V CA -0.047 62.028 62.300 -0.376 0.000 1.126 256 V CB 1.229 32.603 31.823 -0.748 0.000 0.934 256 V HN 0.021 nan 8.190 nan 0.000 0.487 257 V N 6.847 126.658 119.914 -0.171 0.000 2.394 257 V HA 0.402 4.522 4.120 0.000 0.000 0.282 257 V C 0.118 176.144 176.094 -0.113 0.000 1.031 257 V CA -0.446 61.793 62.300 -0.102 0.000 0.881 257 V CB 1.609 33.392 31.823 -0.067 0.000 0.982 257 V HN 0.618 nan 8.190 nan 0.000 0.451 258 I N 5.788 126.302 120.570 -0.095 0.000 2.325 258 I HA 0.255 4.425 4.170 0.000 0.000 0.291 258 I C -0.603 175.414 176.117 -0.166 0.000 1.019 258 I CA -0.413 60.770 61.300 -0.196 0.000 1.302 258 I CB 1.108 38.934 38.000 -0.290 0.000 1.401 258 I HN 0.307 nan 8.210 nan 0.000 0.485 259 L N 8.188 129.282 121.223 -0.215 0.000 2.283 259 L HA 0.425 4.765 4.340 0.000 0.000 0.281 259 L C -0.580 176.150 176.870 -0.233 0.000 1.033 259 L CA -0.252 54.509 54.840 -0.132 0.000 0.848 259 L CB 0.317 42.328 42.059 -0.080 0.000 1.226 259 L HN 0.253 nan 8.230 nan 0.000 0.429 260 F N 2.150 122.043 119.950 -0.096 0.000 2.504 260 F HA 0.290 4.817 4.527 0.000 0.000 0.369 260 F C 1.048 176.711 175.800 -0.228 0.000 1.082 260 F CA 0.452 58.341 58.000 -0.185 0.000 1.216 260 F CB 1.078 39.929 39.000 -0.248 0.000 1.108 260 F HN 0.411 nan 8.300 nan 0.000 0.554 261 S N 3.049 118.728 115.700 -0.034 0.000 2.552 261 S HA 0.845 5.315 4.470 0.000 0.000 0.314 261 S C -0.751 173.832 174.600 -0.029 0.000 1.099 261 S CA -0.485 57.672 58.200 -0.071 0.000 1.070 261 S CB 0.669 63.860 63.200 -0.014 0.000 0.998 261 S HN 0.788 nan 8.310 nan 0.000 0.474 262 A N 3.801 126.581 122.820 -0.066 0.000 2.401 262 A HA 0.687 5.007 4.320 0.000 0.000 0.310 262 A C -0.957 176.886 177.584 0.430 0.000 1.075 262 A CA -0.716 51.431 52.037 0.183 0.000 0.746 262 A CB 0.419 19.444 19.000 0.043 0.000 1.277 262 A HN 0.957 nan 8.150 nan 0.000 0.425 263 H N 0.781 120.185 119.070 0.556 0.000 3.094 263 H HA 0.201 4.757 4.556 0.000 0.000 0.320 263 H C 1.129 176.867 175.328 0.684 0.000 1.000 263 H CA 1.917 58.285 56.048 0.533 0.000 1.413 263 H CB 0.678 30.709 29.762 0.449 0.000 1.405 263 H HN 0.653 nan 8.280 nan 0.000 0.586 264 S N 2.388 118.505 115.700 0.695 0.000 2.589 264 S HA 0.319 4.789 4.470 0.000 0.000 0.265 264 S C -0.250 174.696 174.600 0.576 0.000 1.342 264 S CA -0.675 57.927 58.200 0.669 0.000 1.005 264 S CB 0.283 63.855 63.200 0.620 0.000 0.909 264 S HN 0.440 nan 8.310 nan 0.000 0.555 265 L N 3.008 124.388 121.223 0.262 0.000 2.341 265 L HA 0.523 4.863 4.340 0.000 0.000 0.267 265 L C -2.305 174.275 176.870 -0.484 0.000 1.009 265 L CA -2.612 52.151 54.840 -0.127 0.000 0.819 265 L CB 2.105 44.037 42.059 -0.212 0.000 1.323 265 L HN 0.486 nan 8.230 nan 0.000 0.425 266 P HA 0.092 nan 4.420 nan 0.000 0.272 266 P C 0.387 177.355 177.300 -0.553 0.000 1.223 266 P CA -0.414 61.903 63.100 -1.306 0.000 0.784 266 P CB 0.540 31.492 31.700 -1.247 0.000 0.923 267 M N 1.375 120.758 119.600 -0.361 0.000 2.358 267 M HA -0.108 4.372 4.480 0.000 0.000 0.264 267 M C 1.802 177.991 176.300 -0.184 0.000 1.064 267 M CA 1.715 56.895 55.300 -0.200 0.000 1.093 267 M CB -1.876 30.659 32.600 -0.107 0.000 1.401 267 M HN 0.437 nan 8.290 nan 0.000 0.440 268 S N -0.677 114.894 115.700 -0.215 0.000 2.402 268 S HA -0.054 4.416 4.470 0.000 0.000 0.229 268 S C 1.963 176.468 174.600 -0.159 0.000 1.021 268 S CA 1.098 59.202 58.200 -0.160 0.000 0.974 268 S CB -0.825 62.285 63.200 -0.150 0.000 0.800 268 S HN 0.281 nan 8.310 nan 0.000 0.484 269 V N 1.440 121.225 119.914 -0.216 0.000 2.379 269 V HA -0.049 4.071 4.120 0.000 0.000 0.243 269 V C 2.641 178.652 176.094 -0.138 0.000 1.035 269 V CA 1.206 63.396 62.300 -0.183 0.000 1.035 269 V CB -0.656 31.020 31.823 -0.245 0.000 0.673 269 V HN 0.419 nan 8.190 nan 0.000 0.457 270 V N 1.019 120.838 119.914 -0.157 0.000 2.282 270 V HA -0.279 3.841 4.120 0.000 0.000 0.249 270 V C 2.179 178.225 176.094 -0.080 0.000 1.057 270 V CA 2.287 64.517 62.300 -0.116 0.000 1.032 270 V CB -0.833 30.902 31.823 -0.146 0.000 0.645 270 V HN 0.579 nan 8.190 nan 0.000 0.447 271 N N 0.302 118.951 118.700 -0.085 0.000 2.512 271 N HA -0.096 4.644 4.740 0.000 0.000 0.183 271 N C 1.780 177.261 175.510 -0.048 0.000 1.073 271 N CA 0.823 53.837 53.050 -0.060 0.000 0.911 271 N CB -0.306 38.145 38.487 -0.060 0.000 0.964 271 N HN 0.685 nan 8.380 nan 0.000 0.447 272 R N -0.517 119.951 120.500 -0.052 0.000 2.297 272 R HA 0.184 4.524 4.340 0.000 0.000 0.197 272 R C 0.658 176.945 176.300 -0.023 0.000 0.943 272 R CA 0.938 57.016 56.100 -0.037 0.000 1.038 272 R CB 0.193 30.468 30.300 -0.041 0.000 0.957 272 R HN -0.005 nan 8.270 nan 0.000 0.484 273 G N 1.278 110.066 108.800 -0.021 0.000 2.148 273 G HA2 -0.239 3.721 3.960 0.000 0.000 0.157 273 G HA3 -0.239 3.721 3.960 0.000 0.000 0.157 273 G C -0.723 174.185 174.900 0.014 0.000 1.012 273 G CA -0.139 44.959 45.100 -0.005 0.000 0.677 273 G HN 0.481 nan 8.290 nan 0.000 0.506 274 D N 0.656 121.062 120.400 0.010 0.000 2.531 274 D HA 0.370 5.011 4.640 0.000 0.000 0.239 274 D C -0.220 176.137 176.300 0.095 0.000 1.144 274 D CA -0.596 53.434 54.000 0.050 0.000 0.869 274 D CB 1.122 41.928 40.800 0.010 0.000 1.160 274 D HN 0.121 nan 8.370 nan 0.000 0.484 275 P HA -0.081 nan 4.420 nan 0.000 0.229 275 P C 0.663 178.079 177.300 0.193 0.000 1.160 275 P CA 0.529 63.717 63.100 0.146 0.000 0.777 275 P CB -0.004 31.791 31.700 0.158 0.000 0.814 276 Y N 2.310 122.656 120.300 0.076 0.000 2.097 276 Y HA -0.165 4.385 4.550 0.000 0.000 0.282 276 Y C -0.807 175.159 175.900 0.110 0.000 1.152 276 Y CA 2.239 60.386 58.100 0.078 0.000 1.136 276 Y CB -1.820 36.662 38.460 0.037 0.000 0.975 276 Y HN 0.061 nan 8.280 nan 0.000 0.498 277 P HA -0.204 nan 4.420 nan 0.000 0.216 277 P C 1.465 178.816 177.300 0.085 0.000 1.150 277 P CA 1.955 65.085 63.100 0.051 0.000 0.837 277 P CB -0.182 31.473 31.700 -0.075 0.000 0.786 278 Q N 0.419 120.250 119.800 0.052 0.000 2.123 278 Q HA -0.175 4.165 4.340 0.000 0.000 0.199 278 Q C 1.885 177.892 176.000 0.012 0.000 0.966 278 Q CA 1.659 57.486 55.803 0.041 0.000 0.845 278 Q CB -0.326 28.435 28.738 0.037 0.000 0.907 278 Q HN 0.347 nan 8.270 nan 0.000 0.439 279 E N -0.347 119.854 120.200 0.002 0.000 2.072 279 E HA -0.112 4.238 4.350 0.000 0.000 0.191 279 E C 2.181 178.725 176.600 -0.093 0.000 0.985 279 E CA 1.188 57.575 56.400 -0.021 0.000 0.801 279 E CB 0.094 29.806 29.700 0.020 0.000 0.750 279 E HN 0.138 nan 8.360 nan 0.000 0.452 280 V N 1.386 121.194 119.914 -0.177 0.000 2.282 280 V HA -0.295 3.825 4.120 0.000 0.000 0.249 280 V C 2.310 178.282 176.094 -0.204 0.000 1.057 280 V CA 2.028 64.183 62.300 -0.242 0.000 1.032 280 V CB -0.545 31.076 31.823 -0.337 0.000 0.645 280 V HN 0.210 nan 8.190 nan 0.000 0.447 281 S N 0.093 115.736 115.700 -0.095 0.000 2.383 281 S HA -0.206 4.264 4.470 0.000 0.000 0.229 281 S C 2.189 176.711 174.600 -0.130 0.000 1.030 281 S CA 1.451 59.598 58.200 -0.089 0.000 1.002 281 S CB -0.522 62.692 63.200 0.022 0.000 0.829 281 S HN 0.681 nan 8.310 nan 0.000 0.467 282 A N 1.334 124.098 122.820 -0.092 0.000 1.898 282 A HA -0.099 4.221 4.320 0.000 0.000 0.216 282 A C 2.336 179.845 177.584 -0.126 0.000 1.181 282 A CA 1.967 53.958 52.037 -0.078 0.000 0.620 282 A CB -1.285 17.697 19.000 -0.030 0.000 0.819 282 A HN 0.483 nan 8.150 nan 0.000 0.442 283 T N -0.175 114.282 114.554 -0.163 0.000 2.708 283 T HA -0.134 4.216 4.350 0.000 0.000 0.266 283 T C 1.895 176.374 174.700 -0.369 0.000 1.037 283 T CA 1.584 63.568 62.100 -0.194 0.000 1.146 283 T CB -0.586 68.155 68.868 -0.212 0.000 0.865 283 T HN 0.144 nan 8.240 nan 0.000 0.435 284 V N 1.503 121.086 119.914 -0.552 0.000 2.252 284 V HA -0.269 3.851 4.120 0.000 0.000 0.249 284 V C 2.691 178.349 176.094 -0.726 0.000 1.056 284 V CA 2.096 63.818 62.300 -0.962 0.000 1.022 284 V CB -0.731 30.494 31.823 -0.996 0.000 0.641 284 V HN 0.388 nan 8.190 nan 0.000 0.445 285 Q N -0.255 119.301 119.800 -0.407 0.000 2.124 285 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 285 Q C 2.136 178.012 176.000 -0.207 0.000 0.977 285 Q CA 1.753 57.411 55.803 -0.242 0.000 0.850 285 Q CB -0.194 28.500 28.738 -0.074 0.000 0.901 285 Q HN 0.437 nan 8.270 nan 0.000 0.429 286 K N -0.946 119.351 120.400 -0.172 0.000 2.057 286 K HA -0.040 4.280 4.320 0.000 0.000 0.206 286 K C 1.851 178.372 176.600 -0.132 0.000 1.050 286 K CA 1.059 57.281 56.287 -0.108 0.000 0.935 286 K CB -0.523 31.950 32.500 -0.044 0.000 0.715 286 K HN 0.088 nan 8.250 nan 0.000 0.439 287 V N 0.730 120.538 119.914 -0.176 0.000 2.255 287 V HA -0.294 3.826 4.120 0.000 0.000 0.247 287 V C 2.248 178.233 176.094 -0.181 0.000 1.051 287 V CA 1.637 63.865 62.300 -0.121 0.000 1.018 287 V CB -0.431 31.325 31.823 -0.111 0.000 0.641 287 V HN 0.307 nan 8.190 nan 0.000 0.445 288 M N -0.551 118.849 119.600 -0.334 0.000 2.159 288 M HA -0.150 4.330 4.480 0.000 0.000 0.263 288 M C 2.133 177.997 176.300 -0.727 0.000 1.063 288 M CA 1.449 56.481 55.300 -0.447 0.000 1.110 288 M CB -1.290 30.989 32.600 -0.535 0.000 1.374 288 M HN 0.464 nan 8.290 nan 0.000 0.411 289 E N -0.432 119.420 120.200 -0.579 0.000 2.051 289 E HA -0.224 4.126 4.350 0.000 0.000 0.192 289 E C 2.185 178.626 176.600 -0.266 0.000 0.991 289 E CA 1.109 57.234 56.400 -0.459 0.000 0.799 289 E CB -0.229 29.380 29.700 -0.152 0.000 0.748 289 E HN 0.429 nan 8.360 nan 0.000 0.449 290 R N 0.828 121.227 120.500 -0.167 0.000 2.120 290 R HA -0.088 4.252 4.340 0.000 0.000 0.234 290 R C 1.979 178.229 176.300 -0.083 0.000 1.123 290 R CA 0.820 56.872 56.100 -0.081 0.000 0.975 290 R CB -0.040 30.244 30.300 -0.026 0.000 0.866 290 R HN 0.153 nan 8.270 nan 0.000 0.446 291 L N 0.976 122.121 121.223 -0.130 0.000 2.599 291 L HA 0.081 4.421 4.340 0.000 0.000 0.230 291 L C -0.047 176.764 176.870 -0.099 0.000 1.141 291 L CA 0.402 55.188 54.840 -0.090 0.000 0.877 291 L CB -0.147 41.870 42.059 -0.070 0.000 1.009 291 L HN 0.269 nan 8.230 nan 0.000 0.447 292 E N -0.992 119.111 120.200 -0.161 0.000 2.440 292 E HA -0.297 4.053 4.350 0.000 0.000 0.246 292 E C -0.668 175.964 176.600 0.055 0.000 1.165 292 E CA 0.359 56.724 56.400 -0.058 0.000 0.726 292 E CB -1.781 27.938 29.700 0.032 0.000 1.271 292 E HN 0.460 nan 8.360 nan 0.000 0.397 293 Y N -3.597 116.738 120.300 0.059 0.000 3.305 293 Y HA -0.379 4.172 4.550 0.000 0.000 0.212 293 Y C 2.071 178.013 175.900 0.069 0.000 1.248 293 Y CA 0.618 58.772 58.100 0.090 0.000 1.359 293 Y CB -2.828 35.687 38.460 0.090 0.000 1.407 293 Y HN 0.681 nan 8.280 nan 0.000 0.572 294 C N -2.615 116.751 119.300 0.110 0.000 2.435 294 C HA 0.093 4.553 4.460 0.000 0.000 0.279 294 C C 1.053 176.080 174.990 0.061 0.000 1.321 294 C CA 0.783 59.843 59.018 0.071 0.000 1.752 294 C CB -0.764 26.991 27.740 0.026 0.000 1.959 294 C HN 0.619 nan 8.230 nan 0.000 0.500 295 N N 0.537 119.286 118.700 0.081 0.000 2.262 295 N HA 0.649 5.389 4.740 0.000 0.000 0.295 295 N C -2.931 172.665 175.510 0.144 0.000 1.161 295 N CA -1.063 52.021 53.050 0.057 0.000 0.767 295 N CB 1.575 40.051 38.487 -0.018 0.000 1.499 295 N HN 0.185 nan 8.380 nan 0.000 0.476 296 P HA 0.221 nan 4.420 nan 0.000 0.276 296 P C -1.561 175.824 177.300 0.141 0.000 1.244 296 P CA -0.065 63.088 63.100 0.088 0.000 0.801 296 P CB 0.582 32.273 31.700 -0.015 0.000 1.006 297 Y N -1.685 118.659 120.300 0.073 0.000 2.625 297 Y HA 0.778 5.328 4.550 0.000 0.000 0.338 297 Y C -0.851 175.104 175.900 0.090 0.000 1.123 297 Y CA -1.317 56.840 58.100 0.096 0.000 1.046 297 Y CB 1.313 39.938 38.460 0.275 0.000 1.299 297 Y HN 0.137 nan 8.280 nan 0.000 0.464 298 R N 1.674 122.304 120.500 0.215 0.000 2.795 298 R HA 0.522 4.862 4.340 0.000 0.000 0.275 298 R C -1.953 174.525 176.300 0.296 0.000 0.981 298 R CA -1.199 55.004 56.100 0.173 0.000 0.917 298 R CB 2.671 32.990 30.300 0.032 0.000 1.202 298 R HN 0.870 nan 8.270 nan 0.000 0.469 299 L N 2.836 124.167 121.223 0.180 0.000 2.264 299 L HA 0.475 4.815 4.340 0.000 0.000 0.289 299 L C -0.443 176.255 176.870 -0.286 0.000 1.044 299 L CA -0.369 54.428 54.840 -0.070 0.000 0.807 299 L CB 1.180 43.138 42.059 -0.168 0.000 1.192 299 L HN 0.476 nan 8.230 nan 0.000 0.425 300 V N 1.716 121.364 119.914 -0.443 0.000 3.141 300 V HA 0.751 4.871 4.120 0.000 0.000 0.312 300 V C -1.558 174.189 176.094 -0.580 0.000 1.157 300 V CA -0.906 61.156 62.300 -0.397 0.000 1.041 300 V CB 1.806 33.578 31.823 -0.084 0.000 1.071 300 V HN 0.787 nan 8.190 nan 0.000 0.441 301 W N 1.060 122.424 121.300 0.107 0.000 2.683 301 W HA 0.735 5.395 4.660 0.000 0.000 0.329 301 W C -0.229 176.359 176.519 0.116 0.000 1.037 301 W CA -0.352 57.080 57.345 0.145 0.000 1.232 301 W CB 1.677 31.251 29.460 0.190 0.000 1.390 301 W HN 0.897 nan 8.180 nan 0.000 0.465 302 Q N 0.524 120.494 119.800 0.283 0.000 2.215 302 Q HA 0.581 4.921 4.340 0.000 0.000 0.256 302 Q C 0.510 176.577 176.000 0.112 0.000 0.972 302 Q CA -0.295 55.600 55.803 0.154 0.000 0.889 302 Q CB 1.786 30.568 28.738 0.074 0.000 1.281 302 Q HN 0.659 nan 8.270 nan 0.000 0.456 303 S N -1.229 114.520 115.700 0.082 0.000 3.614 303 S HA -0.297 4.173 4.470 0.000 0.000 0.360 303 S C -0.152 174.339 174.600 -0.181 0.000 1.023 303 S CA 1.302 59.508 58.200 0.010 0.000 1.114 303 S CB -2.321 60.908 63.200 0.049 0.000 0.907 303 S HN 0.893 nan 8.310 nan 0.000 0.470 304 K N 0.134 120.334 120.400 -0.333 0.000 2.561 304 K HA 0.342 4.662 4.320 0.000 0.000 0.280 304 K C 0.213 176.264 176.600 -0.916 0.000 0.975 304 K CA -0.001 55.655 56.287 -1.051 0.000 1.024 304 K CB 0.317 32.308 32.500 -0.850 0.000 0.883 304 K HN 0.677 nan 8.250 nan 0.000 0.496 305 V N -0.164 118.997 119.914 -1.255 0.000 2.628 305 V HA 0.811 4.931 4.120 0.000 0.000 0.306 305 V C 0.607 176.583 176.094 -0.196 0.000 1.045 305 V CA -0.172 61.864 62.300 -0.440 0.000 0.905 305 V CB 0.453 32.208 31.823 -0.115 0.000 0.997 305 V HN 1.265 nan 8.190 nan 0.000 0.436 306 G N 4.359 113.123 108.800 -0.060 0.000 2.760 306 G HA2 -0.073 3.887 3.960 0.000 0.000 0.246 306 G HA3 -0.073 3.887 3.960 0.000 0.000 0.246 306 G C -1.720 173.212 174.900 0.053 0.000 1.359 306 G CA -0.035 45.096 45.100 0.052 0.000 0.861 306 G HN 0.869 nan 8.290 nan 0.000 0.541 307 P HA 0.254 nan 4.420 nan 0.000 0.261 307 P C 0.692 178.075 177.300 0.138 0.000 1.268 307 P CA 0.239 63.392 63.100 0.088 0.000 0.833 307 P CB 0.235 31.974 31.700 0.064 0.000 1.231 308 M N 0.775 120.510 119.600 0.225 0.000 2.197 308 M HA 0.351 4.832 4.480 0.000 0.000 0.305 308 M C -2.328 174.161 176.300 0.316 0.000 1.162 308 M CA -2.673 52.760 55.300 0.222 0.000 1.099 308 M CB -0.859 31.853 32.600 0.187 0.000 1.430 308 M HN -0.267 nan 8.290 nan 0.000 0.481 309 P HA 0.139 nan 4.420 nan 0.000 0.276 309 P C -1.327 176.100 177.300 0.211 0.000 1.235 309 P CA 0.100 63.315 63.100 0.191 0.000 0.772 309 P CB 0.328 32.072 31.700 0.072 0.000 0.871 310 W N 2.552 123.852 121.300 0.001 0.000 2.736 310 W HA 0.479 5.139 4.660 0.000 0.000 0.355 310 W C -0.400 176.094 176.519 -0.042 0.000 1.102 310 W CA -0.820 56.518 57.345 -0.012 0.000 1.164 310 W CB 0.493 29.968 29.460 0.025 0.000 1.422 310 W HN 0.152 nan 8.180 nan 0.000 0.572 311 L N 2.576 123.866 121.223 0.112 0.000 2.462 311 L HA 0.570 4.911 4.340 0.000 0.000 0.272 311 L C 0.242 177.108 176.870 -0.006 0.000 1.166 311 L CA 0.797 55.571 54.840 -0.110 0.000 0.880 311 L CB -0.519 41.259 42.059 -0.467 0.000 1.142 311 L HN 0.451 nan 8.230 nan 0.000 0.473 312 G N 4.768 113.611 108.800 0.072 0.000 3.016 312 G HA2 0.686 4.646 3.960 0.000 0.000 0.270 312 G HA3 0.686 4.646 3.960 0.000 0.000 0.270 312 G C -2.847 172.277 174.900 0.374 0.000 1.352 312 G CA -1.070 44.183 45.100 0.254 0.000 1.060 312 G HN 0.579 nan 8.290 nan 0.000 0.538 313 P HA 0.198 nan 4.420 nan 0.000 0.274 313 P C -0.677 176.772 177.300 0.248 0.000 1.231 313 P CA -0.170 63.062 63.100 0.219 0.000 0.790 313 P CB 0.786 32.567 31.700 0.135 0.000 0.951 314 Q N 0.129 120.019 119.800 0.150 0.000 2.373 314 Q HA 0.117 4.457 4.340 0.000 0.000 0.255 314 Q C 1.316 177.331 176.000 0.026 0.000 0.980 314 Q CA 0.002 55.873 55.803 0.113 0.000 0.882 314 Q CB 0.087 28.853 28.738 0.047 0.000 1.249 314 Q HN 0.409 nan 8.270 nan 0.000 0.438 315 T N 1.468 116.029 114.554 0.012 0.000 2.684 315 T HA -0.202 4.148 4.350 0.000 0.000 0.267 315 T C 1.286 175.803 174.700 -0.305 0.000 1.036 315 T CA 1.765 63.817 62.100 -0.080 0.000 1.148 315 T CB -0.278 68.605 68.868 0.025 0.000 0.863 315 T HN 0.815 nan 8.240 nan 0.000 0.436 316 D N 1.856 121.939 120.400 -0.529 0.000 2.104 316 D HA -0.172 4.468 4.640 0.000 0.000 0.194 316 D C 1.853 177.952 176.300 -0.335 0.000 0.994 316 D CA 1.330 54.883 54.000 -0.744 0.000 0.830 316 D CB -0.700 39.650 40.800 -0.750 0.000 0.959 316 D HN 0.436 nan 8.370 nan 0.000 0.452 317 E N 0.278 120.367 120.200 -0.186 0.000 2.118 317 E HA -0.111 4.239 4.350 0.000 0.000 0.195 317 E C 2.254 178.802 176.600 -0.086 0.000 0.992 317 E CA 1.252 57.591 56.400 -0.101 0.000 0.804 317 E CB -0.044 29.628 29.700 -0.046 0.000 0.741 317 E HN 0.271 nan 8.360 nan 0.000 0.458 318 S N 0.849 116.496 115.700 -0.089 0.000 2.368 318 S HA -0.094 4.377 4.470 0.000 0.000 0.224 318 S C 2.059 176.612 174.600 -0.078 0.000 1.029 318 S CA 0.640 58.802 58.200 -0.063 0.000 0.988 318 S CB -0.128 63.044 63.200 -0.047 0.000 0.838 318 S HN 0.195 nan 8.310 nan 0.000 0.462 319 I N 1.610 122.107 120.570 -0.121 0.000 2.127 319 I HA -0.263 3.907 4.170 0.000 0.000 0.241 319 I C 2.566 178.634 176.117 -0.081 0.000 1.075 319 I CA 1.411 62.648 61.300 -0.106 0.000 1.334 319 I CB -0.332 37.577 38.000 -0.152 0.000 1.040 319 I HN 0.254 nan 8.210 nan 0.000 0.405 320 K N 1.094 121.436 120.400 -0.097 0.000 2.009 320 K HA -0.182 4.138 4.320 0.000 0.000 0.210 320 K C 2.143 178.715 176.600 -0.046 0.000 1.049 320 K CA 1.837 58.084 56.287 -0.067 0.000 0.929 320 K CB -0.517 31.940 32.500 -0.071 0.000 0.714 320 K HN 0.380 nan 8.250 nan 0.000 0.440 321 G N 1.375 110.148 108.800 -0.046 0.000 2.446 321 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 321 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 321 G C 1.517 176.400 174.900 -0.029 0.000 1.168 321 G CA 1.093 46.174 45.100 -0.032 0.000 0.771 321 G HN 0.246 nan 8.290 nan 0.000 0.551 322 L N -0.037 121.166 121.223 -0.033 0.000 1.989 322 L HA -0.159 4.182 4.340 0.000 0.000 0.211 322 L C 3.165 180.021 176.870 -0.024 0.000 1.071 322 L CA 1.189 56.011 54.840 -0.029 0.000 0.749 322 L CB -0.696 41.343 42.059 -0.032 0.000 0.890 322 L HN 0.269 nan 8.230 nan 0.000 0.431 323 C N 0.007 119.293 119.300 -0.024 0.000 2.398 323 C HA -0.204 4.256 4.460 0.000 0.000 0.276 323 C C 2.640 177.620 174.990 -0.016 0.000 1.222 323 C CA 0.991 59.998 59.018 -0.018 0.000 1.746 323 C CB -0.920 26.808 27.740 -0.019 0.000 2.039 323 C HN 0.514 nan 8.230 nan 0.000 0.470 324 E N -0.200 119.988 120.200 -0.019 0.000 2.204 324 E HA -0.164 4.186 4.350 0.000 0.000 0.195 324 E C 1.771 178.362 176.600 -0.014 0.000 0.990 324 E CA 0.833 57.224 56.400 -0.016 0.000 0.821 324 E CB -0.107 29.584 29.700 -0.016 0.000 0.750 324 E HN 0.630 nan 8.360 nan 0.000 0.477 325 R N -0.666 119.824 120.500 -0.016 0.000 2.426 325 R HA 0.143 4.483 4.340 0.000 0.000 0.263 325 R C 0.792 177.083 176.300 -0.015 0.000 0.961 325 R CA 0.418 56.508 56.100 -0.015 0.000 1.086 325 R CB 0.771 31.061 30.300 -0.017 0.000 1.186 325 R HN 0.189 nan 8.270 nan 0.000 0.537 326 G N 1.377 110.169 108.800 -0.014 0.000 2.159 326 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 326 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 326 G C -0.133 174.758 174.900 -0.014 0.000 0.977 326 G CA -0.356 44.737 45.100 -0.012 0.000 0.652 326 G HN 0.124 nan 8.290 nan 0.000 0.531 327 R N 0.469 120.958 120.500 -0.017 0.000 2.391 327 R HA 0.455 4.795 4.340 0.000 0.000 0.310 327 R C 0.762 177.054 176.300 -0.013 0.000 1.174 327 R CA -0.429 55.659 56.100 -0.021 0.000 1.118 327 R CB 0.657 30.939 30.300 -0.029 0.000 1.134 327 R HN 0.397 nan 8.270 nan 0.000 0.524 328 K N 0.992 121.390 120.400 -0.003 0.000 2.387 328 K HA 0.174 4.494 4.320 0.000 0.000 0.203 328 K C -0.454 176.172 176.600 0.043 0.000 1.030 328 K CA 0.009 56.304 56.287 0.014 0.000 1.099 328 K CB 0.516 33.024 32.500 0.013 0.000 0.863 328 K HN 0.309 nan 8.250 nan 0.000 0.529 329 N N 1.312 120.031 118.700 0.032 0.000 2.569 329 N HA 0.349 5.090 4.740 0.000 0.000 0.254 329 N C -1.380 174.132 175.510 0.004 0.000 1.004 329 N CA -0.279 52.816 53.050 0.075 0.000 0.904 329 N CB 1.389 39.880 38.487 0.007 0.000 1.165 329 N HN -0.039 nan 8.380 nan 0.000 0.513 330 I N 1.852 122.499 120.570 0.127 0.000 2.498 330 I HA 0.362 4.533 4.170 0.000 0.000 0.290 330 I C -1.195 175.039 176.117 0.194 0.000 1.032 330 I CA -1.051 60.289 61.300 0.066 0.000 1.073 330 I CB 1.883 39.907 38.000 0.041 0.000 1.251 330 I HN 0.219 nan 8.210 nan 0.000 0.426 331 L N 7.715 128.979 121.223 0.069 0.000 2.305 331 L HA 0.545 4.885 4.340 0.000 0.000 0.284 331 L C -1.033 175.814 176.870 -0.038 0.000 1.013 331 L CA -0.187 54.724 54.840 0.118 0.000 0.819 331 L CB 1.142 43.234 42.059 0.055 0.000 1.227 331 L HN 0.439 nan 8.230 nan 0.000 0.417 332 L N 5.978 127.191 121.223 -0.017 0.000 2.305 332 L HA 0.544 4.884 4.340 0.000 0.000 0.281 332 L C -0.682 176.126 176.870 -0.103 0.000 1.085 332 L CA -0.722 54.079 54.840 -0.065 0.000 0.813 332 L CB 1.490 43.541 42.059 -0.013 0.000 1.157 332 L HN 0.354 nan 8.230 nan 0.000 0.436 333 V N 4.361 124.169 119.914 -0.178 0.000 2.380 333 V HA 0.272 4.392 4.120 0.000 0.000 0.286 333 V C -2.340 173.716 176.094 -0.063 0.000 1.015 333 V CA -1.661 60.542 62.300 -0.162 0.000 0.834 333 V CB 1.641 33.218 31.823 -0.410 0.000 1.009 333 V HN 0.593 nan 8.190 nan 0.000 0.428 334 P HA 0.223 nan 4.420 nan 0.000 0.269 334 P C 0.343 177.689 177.300 0.077 0.000 1.252 334 P CA 0.166 63.315 63.100 0.083 0.000 0.780 334 P CB 0.784 32.550 31.700 0.110 0.000 0.829 335 I N 3.436 124.001 120.570 -0.009 0.000 4.057 335 I HA 0.247 4.418 4.170 0.000 0.000 0.334 335 I C 1.154 177.203 176.117 -0.113 0.000 1.308 335 I CA 0.348 61.461 61.300 -0.312 0.000 1.125 335 I CB 0.095 37.926 38.000 -0.281 0.000 1.034 335 I HN 0.266 nan 8.210 nan 0.000 0.401 336 A N -0.820 122.101 122.820 0.168 0.000 2.603 336 A HA 0.472 4.792 4.320 0.000 0.000 0.277 336 A C -0.188 177.559 177.584 0.271 0.000 1.158 336 A CA -0.138 52.029 52.037 0.218 0.000 0.962 336 A CB -0.180 18.993 19.000 0.287 0.000 1.189 336 A HN 0.166 nan 8.150 nan 0.000 0.552 337 F N -1.187 118.932 119.950 0.281 0.000 2.599 337 F HA 0.400 4.927 4.527 0.000 0.000 0.311 337 F C 1.261 177.146 175.800 0.142 0.000 1.076 337 F CA 0.179 58.325 58.000 0.243 0.000 0.937 337 F CB 2.340 41.574 39.000 0.389 0.000 1.282 337 F HN 0.008 nan 8.300 nan 0.000 0.460 338 T N -2.620 112.067 114.554 0.222 0.000 3.054 338 T HA 0.302 4.652 4.350 0.000 0.000 0.255 338 T C 0.109 174.693 174.700 -0.194 0.000 1.035 338 T CA 0.325 62.339 62.100 -0.142 0.000 0.941 338 T CB -0.156 68.555 68.868 -0.262 0.000 1.026 338 T HN 0.510 nan 8.240 nan 0.000 0.533 339 S N -0.160 115.570 115.700 0.051 0.000 2.651 339 S HA 0.538 5.008 4.470 0.000 0.000 0.279 339 S C -1.498 173.086 174.600 -0.027 0.000 1.148 339 S CA -0.907 57.246 58.200 -0.078 0.000 0.837 339 S CB 1.626 64.878 63.200 0.086 0.000 1.138 339 S HN 0.070 nan 8.310 nan 0.000 0.478 340 D N 1.640 121.950 120.400 -0.150 0.000 2.400 340 D HA 0.461 5.101 4.640 0.000 0.000 0.238 340 D C 0.175 176.456 176.300 -0.030 0.000 1.157 340 D CA 1.154 55.069 54.000 -0.142 0.000 0.889 340 D CB 0.449 41.240 40.800 -0.015 0.000 1.199 340 D HN 0.845 nan 8.370 nan 0.000 0.436 341 H N -2.124 116.931 119.070 -0.024 0.000 2.863 341 H HA 0.184 4.740 4.556 0.000 0.000 0.274 341 H C 0.460 175.733 175.328 -0.093 0.000 1.457 341 H CA -0.745 55.265 56.048 -0.064 0.000 1.151 341 H CB -0.192 29.434 29.762 -0.226 0.000 1.844 341 H HN 0.201 nan 8.280 nan 0.000 0.562 342 I N 0.423 121.062 120.570 0.115 0.000 2.335 342 I HA -0.170 4.000 4.170 0.000 0.000 0.251 342 I C 1.400 177.517 176.117 -0.000 0.000 1.129 342 I CA 1.636 62.866 61.300 -0.117 0.000 1.402 342 I CB -0.392 37.339 38.000 -0.448 0.000 1.069 342 I HN 0.628 nan 8.210 nan 0.000 0.424 343 E N -0.455 119.881 120.200 0.228 0.000 2.358 343 E HA -0.104 4.246 4.350 0.000 0.000 0.195 343 E C 2.114 178.660 176.600 -0.089 0.000 1.010 343 E CA 1.361 57.832 56.400 0.118 0.000 0.856 343 E CB -0.532 29.342 29.700 0.290 0.000 0.795 343 E HN 0.694 nan 8.360 nan 0.000 0.504 344 T N -0.930 113.454 114.554 -0.283 0.000 2.901 344 T HA 0.065 4.415 4.350 0.000 0.000 0.252 344 T C 2.212 176.793 174.700 -0.198 0.000 1.035 344 T CA 0.145 62.082 62.100 -0.272 0.000 1.142 344 T CB -0.458 68.194 68.868 -0.361 0.000 0.869 344 T HN 0.025 nan 8.240 nan 0.000 0.442 345 L N -1.067 120.054 121.223 -0.169 0.000 2.156 345 L HA 0.125 4.465 4.340 0.000 0.000 0.208 345 L C 2.532 179.356 176.870 -0.078 0.000 1.095 345 L CA 1.371 56.151 54.840 -0.100 0.000 0.770 345 L CB -0.406 41.620 42.059 -0.055 0.000 0.914 345 L HN 0.282 nan 8.230 nan 0.000 0.439 346 Y N 0.153 120.332 120.300 -0.202 0.000 2.331 346 Y HA -0.056 4.494 4.550 0.000 0.000 0.282 346 Y C 2.599 178.346 175.900 -0.256 0.000 1.140 346 Y CA 1.128 59.103 58.100 -0.210 0.000 1.198 346 Y CB -0.032 38.285 38.460 -0.238 0.000 1.159 346 Y HN 0.000 nan 8.280 nan 0.000 0.512 347 E N 0.275 120.300 120.200 -0.292 0.000 2.038 347 E HA -0.197 4.153 4.350 0.000 0.000 0.195 347 E C 2.084 178.194 176.600 -0.816 0.000 1.000 347 E CA 2.003 58.044 56.400 -0.598 0.000 0.803 347 E CB -0.312 29.145 29.700 -0.405 0.000 0.750 347 E HN 0.546 nan 8.360 nan 0.000 0.448 348 L N 0.525 121.459 121.223 -0.481 0.000 2.044 348 L HA -0.134 4.206 4.340 0.000 0.000 0.205 348 L C 2.122 178.857 176.870 -0.225 0.000 1.075 348 L CA 0.976 55.635 54.840 -0.301 0.000 0.747 348 L CB -0.279 41.699 42.059 -0.136 0.000 0.903 348 L HN 0.109 nan 8.230 nan 0.000 0.435 349 D N -0.235 120.030 120.400 -0.225 0.000 2.194 349 D HA -0.017 4.623 4.640 0.000 0.000 0.204 349 D C 2.115 178.298 176.300 -0.196 0.000 0.964 349 D CA 1.135 55.034 54.000 -0.170 0.000 0.846 349 D CB 0.382 41.101 40.800 -0.135 0.000 0.962 349 D HN 0.314 nan 8.370 nan 0.000 0.490 350 I N -0.207 120.174 120.570 -0.316 0.000 3.196 350 I HA -0.004 4.166 4.170 0.000 0.000 0.248 350 I C 2.283 178.189 176.117 -0.352 0.000 1.105 350 I CA 0.009 61.108 61.300 -0.335 0.000 1.482 350 I CB 0.052 37.806 38.000 -0.411 0.000 1.400 350 I HN -0.180 nan 8.210 nan 0.000 0.464 351 E N 0.773 120.635 120.200 -0.563 0.000 2.051 351 E HA -0.229 4.121 4.350 0.000 0.000 0.192 351 E C 2.100 178.680 176.600 -0.033 0.000 0.991 351 E CA 1.835 58.010 56.400 -0.376 0.000 0.799 351 E CB 0.074 29.449 29.700 -0.541 0.000 0.748 351 E HN 0.397 nan 8.360 nan 0.000 0.449 352 Y N -0.023 120.175 120.300 -0.171 0.000 2.301 352 Y HA 0.160 4.710 4.550 0.000 0.000 0.295 352 Y C 2.639 178.482 175.900 -0.094 0.000 1.126 352 Y CA 0.611 58.645 58.100 -0.110 0.000 1.154 352 Y CB -0.571 37.833 38.460 -0.092 0.000 1.075 352 Y HN 0.002 nan 8.280 nan 0.000 0.534 353 S N -0.356 115.374 115.700 0.050 0.000 2.414 353 S HA -0.120 4.350 4.470 0.000 0.000 0.227 353 S C 1.849 176.432 174.600 -0.029 0.000 1.022 353 S CA 1.016 59.215 58.200 -0.001 0.000 0.958 353 S CB -0.037 63.142 63.200 -0.036 0.000 0.797 353 S HN 0.355 nan 8.310 nan 0.000 0.493 354 Q N 0.048 119.816 119.800 -0.054 0.000 2.200 354 Q HA 0.166 4.507 4.340 0.000 0.000 0.197 354 Q C 2.056 178.034 176.000 -0.037 0.000 0.953 354 Q CA 0.814 56.584 55.803 -0.055 0.000 0.851 354 Q CB 0.120 28.811 28.738 -0.078 0.000 0.938 354 Q HN 0.310 nan 8.270 nan 0.000 0.488 355 V N -0.309 119.585 119.914 -0.033 0.000 2.484 355 V HA -0.068 4.052 4.120 0.000 0.000 0.236 355 V C 1.850 177.944 176.094 0.000 0.000 1.062 355 V CA 0.785 63.074 62.300 -0.018 0.000 1.081 355 V CB -0.547 31.262 31.823 -0.024 0.000 0.751 355 V HN 0.273 nan 8.190 nan 0.000 0.484 356 L N 1.327 122.564 121.223 0.023 0.000 2.012 356 L HA -0.107 4.233 4.340 0.000 0.000 0.210 356 L C 2.460 179.329 176.870 -0.003 0.000 1.073 356 L CA 2.587 57.436 54.840 0.015 0.000 0.748 356 L CB -1.002 41.073 42.059 0.027 0.000 0.891 356 L HN 0.261 nan 8.230 nan 0.000 0.431 357 A N -0.782 122.041 122.820 0.004 0.000 1.908 357 A HA -0.294 4.026 4.320 0.000 0.000 0.218 357 A C 2.381 179.961 177.584 -0.007 0.000 1.181 357 A CA 2.169 54.204 52.037 -0.003 0.000 0.627 357 A CB -0.628 18.373 19.000 0.002 0.000 0.818 357 A HN 0.464 nan 8.150 nan 0.000 0.445 358 K N 0.128 120.523 120.400 -0.009 0.000 2.025 358 K HA -0.133 4.187 4.320 0.000 0.000 0.207 358 K C 2.033 178.628 176.600 -0.009 0.000 1.049 358 K CA 1.732 58.013 56.287 -0.010 0.000 0.933 358 K CB -0.311 32.181 32.500 -0.013 0.000 0.714 358 K HN 0.590 nan 8.250 nan 0.000 0.438 359 E N -0.394 119.801 120.200 -0.008 0.000 2.130 359 E HA -0.222 4.128 4.350 0.000 0.000 0.196 359 E C 1.051 177.645 176.600 -0.010 0.000 0.998 359 E CA 1.623 58.018 56.400 -0.008 0.000 0.806 359 E CB -0.117 29.579 29.700 -0.007 0.000 0.738 359 E HN 0.431 nan 8.360 nan 0.000 0.459 360 C N -0.048 119.245 119.300 -0.012 0.000 2.626 360 C HA 0.326 4.786 4.460 0.000 0.000 0.266 360 C C 1.412 176.396 174.990 -0.010 0.000 1.317 360 C CA 0.345 59.354 59.018 -0.014 0.000 1.716 360 C CB -0.748 26.979 27.740 -0.021 0.000 1.819 360 C HN 0.708 nan 8.230 nan 0.000 0.578 361 G N 1.015 109.811 108.800 -0.007 0.000 2.171 361 G HA2 -0.193 3.768 3.960 0.000 0.000 0.238 361 G HA3 -0.193 3.768 3.960 0.000 0.000 0.238 361 G C 0.126 175.026 174.900 -0.000 0.000 1.039 361 G CA 0.310 45.408 45.100 -0.004 0.000 0.759 361 G HN 0.425 nan 8.290 nan 0.000 0.501 362 V N -0.324 119.590 119.914 0.001 0.000 2.872 362 V HA 0.227 4.347 4.120 0.000 0.000 0.307 362 V C 1.559 177.662 176.094 0.015 0.000 1.072 362 V CA 1.408 63.714 62.300 0.010 0.000 1.148 362 V CB 1.109 32.939 31.823 0.012 0.000 0.954 362 V HN 0.584 nan 8.190 nan 0.000 0.490 363 E N 3.208 123.426 120.200 0.030 0.000 2.057 363 E HA 0.104 4.454 4.350 0.000 0.000 0.190 363 E C -0.086 176.542 176.600 0.047 0.000 0.969 363 E CA 0.697 57.118 56.400 0.036 0.000 0.812 363 E CB 0.232 29.960 29.700 0.046 0.000 0.777 363 E HN 0.797 nan 8.360 nan 0.000 0.455 364 N N 0.186 118.943 118.700 0.094 0.000 2.454 364 N HA 0.381 5.121 4.740 0.000 0.000 0.291 364 N C -1.567 174.036 175.510 0.155 0.000 1.079 364 N CA -0.236 52.872 53.050 0.097 0.000 0.893 364 N CB 2.642 41.250 38.487 0.202 0.000 1.512 364 N HN -0.020 nan 8.380 nan 0.000 0.497 365 I N 1.687 122.276 120.570 0.031 0.000 2.466 365 I HA 0.522 4.692 4.170 0.000 0.000 0.289 365 I C -1.031 175.052 176.117 -0.057 0.000 1.026 365 I CA -0.452 60.880 61.300 0.054 0.000 1.078 365 I CB 0.702 38.724 38.000 0.036 0.000 1.249 365 I HN 0.414 nan 8.210 nan 0.000 0.429 366 R N 5.815 126.301 120.500 -0.023 0.000 2.867 366 R HA 0.603 4.943 4.340 0.000 0.000 0.268 366 R C -1.156 175.144 176.300 -0.001 0.000 1.014 366 R CA -1.114 54.920 56.100 -0.111 0.000 0.946 366 R CB 2.522 32.626 30.300 -0.327 0.000 1.208 366 R HN 0.529 nan 8.270 nan 0.000 0.477 367 R N 0.769 121.253 120.500 -0.027 0.000 2.513 367 R HA 0.495 4.835 4.340 0.000 0.000 0.301 367 R C -1.005 175.292 176.300 -0.005 0.000 0.968 367 R CA -0.414 55.677 56.100 -0.015 0.000 0.872 367 R CB 1.878 32.154 30.300 -0.040 0.000 1.177 367 R HN 0.790 nan 8.270 nan 0.000 0.444 368 A N 3.275 126.104 122.820 0.014 0.000 2.498 368 A HA 0.038 4.358 4.320 0.000 0.000 0.239 368 A C 0.049 177.653 177.584 0.034 0.000 1.068 368 A CA -0.063 52.000 52.037 0.043 0.000 0.766 368 A CB 0.233 19.282 19.000 0.081 0.000 1.003 368 A HN 0.883 nan 8.150 nan 0.000 0.497 369 E N 2.130 122.326 120.200 -0.005 0.000 2.414 369 E HA 0.176 4.526 4.350 0.000 0.000 0.263 369 E C -0.001 176.657 176.600 0.097 0.000 1.000 369 E CA -0.119 56.245 56.400 -0.059 0.000 0.914 369 E CB 0.407 29.935 29.700 -0.286 0.000 0.948 369 E HN 0.670 nan 8.360 nan 0.000 0.444 370 S N 3.652 119.332 115.700 -0.033 0.000 2.589 370 S HA 0.027 4.498 4.470 0.000 0.000 0.265 370 S C 1.475 175.993 174.600 -0.136 0.000 1.342 370 S CA -0.562 57.592 58.200 -0.077 0.000 1.005 370 S CB 0.556 63.640 63.200 -0.192 0.000 0.909 370 S HN 0.526 nan 8.310 nan 0.000 0.555 371 L N 1.174 122.199 121.223 -0.330 0.000 2.056 371 L HA -0.137 4.203 4.340 0.000 0.000 0.207 371 L C 1.272 177.873 176.870 -0.448 0.000 1.078 371 L CA 0.680 55.212 54.840 -0.513 0.000 0.749 371 L CB -0.863 40.586 42.059 -1.018 0.000 0.901 371 L HN 0.626 nan 8.230 nan 0.000 0.433 372 N N -0.214 118.115 118.700 -0.618 0.000 1.347 372 N HA -0.261 4.479 4.740 0.000 0.000 0.141 372 N C 1.011 176.285 175.510 -0.395 0.000 0.677 372 N CA 2.058 54.515 53.050 -0.988 0.000 1.016 372 N CB -1.535 35.928 38.487 -1.707 0.000 1.268 372 N HN 0.351 nan 8.380 nan 0.000 0.487 373 G N 0.602 109.216 108.800 -0.311 0.000 3.284 373 G HA2 0.078 4.038 3.960 0.000 0.000 0.236 373 G HA3 0.078 4.038 3.960 0.000 0.000 0.236 373 G C 0.272 175.236 174.900 0.108 0.000 1.158 373 G CA 0.243 45.432 45.100 0.148 0.000 0.774 373 G HN 0.654 nan 8.290 nan 0.000 0.545 374 N N 1.248 119.984 118.700 0.060 0.000 2.365 374 N HA 0.050 4.790 4.740 0.000 0.000 0.265 374 N C -1.088 174.490 175.510 0.113 0.000 1.288 374 N CA -0.938 52.172 53.050 0.100 0.000 0.869 374 N CB 1.537 40.076 38.487 0.086 0.000 1.071 374 N HN -0.072 nan 8.380 nan 0.000 0.480 375 P HA -0.130 nan 4.420 nan 0.000 0.221 375 P C 1.251 178.573 177.300 0.036 0.000 1.150 375 P CA 0.448 63.582 63.100 0.056 0.000 0.800 375 P CB 0.181 31.906 31.700 0.043 0.000 0.787 376 L N -1.530 119.721 121.223 0.046 0.000 2.191 376 L HA -0.052 4.288 4.340 0.000 0.000 0.212 376 L C 2.194 179.081 176.870 0.029 0.000 1.103 376 L CA 1.476 56.331 54.840 0.025 0.000 0.769 376 L CB -1.246 40.828 42.059 0.024 0.000 0.908 376 L HN -0.138 nan 8.230 nan 0.000 0.438 377 F N -1.134 118.761 119.950 -0.092 0.000 2.163 377 F HA -0.175 4.352 4.527 0.000 0.000 0.297 377 F C 2.460 178.202 175.800 -0.097 0.000 1.094 377 F CA 1.436 59.370 58.000 -0.111 0.000 1.290 377 F CB -0.085 38.833 39.000 -0.136 0.000 1.017 377 F HN 0.001 nan 8.300 nan 0.000 0.483 378 S N 0.406 115.995 115.700 -0.186 0.000 2.383 378 S HA -0.244 4.226 4.470 0.000 0.000 0.229 378 S C 2.018 176.463 174.600 -0.258 0.000 1.030 378 S CA 1.443 59.490 58.200 -0.256 0.000 1.002 378 S CB -0.382 62.760 63.200 -0.095 0.000 0.829 378 S HN 0.367 nan 8.310 nan 0.000 0.467 379 K N 1.094 121.391 120.400 -0.172 0.000 2.097 379 K HA -0.059 4.261 4.320 0.000 0.000 0.206 379 K C 2.204 178.687 176.600 -0.194 0.000 1.049 379 K CA 1.136 57.339 56.287 -0.140 0.000 0.933 379 K CB -0.311 32.149 32.500 -0.067 0.000 0.717 379 K HN 0.309 nan 8.250 nan 0.000 0.442 380 A N 1.450 124.110 122.820 -0.267 0.000 1.902 380 A HA -0.136 4.184 4.320 0.000 0.000 0.217 380 A C 2.115 179.355 177.584 -0.573 0.000 1.181 380 A CA 1.276 53.089 52.037 -0.374 0.000 0.623 380 A CB -0.591 18.235 19.000 -0.290 0.000 0.818 380 A HN 0.301 nan 8.150 nan 0.000 0.443 381 L N -0.857 119.996 121.223 -0.617 0.000 2.017 381 L HA -0.211 4.129 4.340 0.000 0.000 0.208 381 L C 3.130 179.835 176.870 -0.275 0.000 1.073 381 L CA 1.216 55.780 54.840 -0.461 0.000 0.745 381 L CB -0.647 41.124 42.059 -0.480 0.000 0.894 381 L HN 0.443 nan 8.230 nan 0.000 0.432 382 A N -0.086 122.584 122.820 -0.250 0.000 1.902 382 A HA -0.291 4.029 4.320 0.000 0.000 0.217 382 A C 1.949 179.442 177.584 -0.153 0.000 1.181 382 A CA 2.101 54.022 52.037 -0.194 0.000 0.623 382 A CB -0.702 18.192 19.000 -0.177 0.000 0.818 382 A HN 0.462 nan 8.150 nan 0.000 0.443 383 D N -0.350 119.970 120.400 -0.133 0.000 2.123 383 D HA -0.141 4.499 4.640 0.000 0.000 0.196 383 D C 1.804 178.065 176.300 -0.064 0.000 0.992 383 D CA 1.308 55.302 54.000 -0.011 0.000 0.833 383 D CB -0.174 40.677 40.800 0.084 0.000 0.954 383 D HN 0.415 nan 8.370 nan 0.000 0.455 384 L N -0.527 120.517 121.223 -0.299 0.000 2.046 384 L HA -0.142 4.198 4.340 0.000 0.000 0.208 384 L C 2.529 179.173 176.870 -0.376 0.000 1.077 384 L CA 0.619 55.221 54.840 -0.396 0.000 0.747 384 L CB -0.249 41.380 42.059 -0.717 0.000 0.896 384 L HN 0.057 nan 8.230 nan 0.000 0.432 385 V N -1.021 118.642 119.914 -0.418 0.000 2.358 385 V HA -0.338 3.782 4.120 0.000 0.000 0.246 385 V C 2.401 178.460 176.094 -0.058 0.000 1.047 385 V CA 1.912 64.022 62.300 -0.316 0.000 1.035 385 V CB -0.780 30.869 31.823 -0.289 0.000 0.658 385 V HN 0.545 nan 8.190 nan 0.000 0.452 386 H N 0.206 119.190 119.070 -0.143 0.000 2.290 386 H HA -0.177 4.379 4.556 0.000 0.000 0.298 386 H C 2.534 177.840 175.328 -0.035 0.000 1.087 386 H CA 1.857 57.860 56.048 -0.075 0.000 1.291 386 H CB 0.164 29.883 29.762 -0.071 0.000 1.369 386 H HN 0.423 nan 8.280 nan 0.000 0.492 387 S N -0.513 115.120 115.700 -0.112 0.000 2.374 387 S HA -0.253 4.217 4.470 0.000 0.000 0.227 387 S C 1.920 176.476 174.600 -0.074 0.000 1.037 387 S CA 1.659 59.784 58.200 -0.125 0.000 1.024 387 S CB -0.610 62.578 63.200 -0.020 0.000 0.861 387 S HN 0.623 nan 8.310 nan 0.000 0.456 388 H N 1.247 120.235 119.070 -0.136 0.000 2.319 388 H HA 0.002 4.558 4.556 0.000 0.000 0.299 388 H C 1.855 177.133 175.328 -0.084 0.000 1.092 388 H CA 1.862 57.840 56.048 -0.117 0.000 1.302 388 H CB -0.391 29.264 29.762 -0.178 0.000 1.373 388 H HN 0.366 nan 8.280 nan 0.000 0.497 389 I N 0.204 120.723 120.570 -0.085 0.000 2.202 389 I HA -0.271 3.900 4.170 0.000 0.000 0.242 389 I C 2.454 178.495 176.117 -0.127 0.000 1.091 389 I CA 1.461 62.700 61.300 -0.102 0.000 1.368 389 I CB -0.338 37.682 38.000 0.033 0.000 1.058 389 I HN 0.436 nan 8.210 nan 0.000 0.410 390 Q N 0.170 119.879 119.800 -0.151 0.000 2.167 390 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 390 Q C 2.342 178.267 176.000 -0.125 0.000 0.970 390 Q CA 1.888 57.599 55.803 -0.154 0.000 0.855 390 Q CB -0.168 28.421 28.738 -0.249 0.000 0.911 390 Q HN 0.593 nan 8.270 nan 0.000 0.438 391 S N -0.135 115.485 115.700 -0.133 0.000 2.489 391 S HA -0.086 4.384 4.470 0.000 0.000 0.228 391 S C 0.609 175.140 174.600 -0.115 0.000 0.995 391 S CA 0.723 58.859 58.200 -0.106 0.000 0.934 391 S CB -0.109 63.039 63.200 -0.086 0.000 0.771 391 S HN 0.464 nan 8.310 nan 0.000 0.522 392 N N 1.529 120.134 118.700 -0.159 0.000 2.713 392 N HA -0.191 4.549 4.740 0.000 0.000 0.251 392 N C -0.369 175.047 175.510 -0.156 0.000 1.117 392 N CA 1.093 54.051 53.050 -0.153 0.000 0.770 392 N CB -1.332 37.103 38.487 -0.087 0.000 1.137 392 N HN 0.949 nan 8.380 nan 0.000 0.566 393 E N 0.380 120.461 120.200 -0.198 0.000 2.392 393 E HA 0.070 4.420 4.350 0.000 0.000 0.264 393 E C 0.675 177.228 176.600 -0.079 0.000 1.024 393 E CA -0.154 56.185 56.400 -0.102 0.000 0.903 393 E CB 0.681 30.366 29.700 -0.025 0.000 0.963 393 E HN 0.341 nan 8.360 nan 0.000 0.432 394 L N 1.438 122.695 121.223 0.056 0.000 2.463 394 L HA 0.180 4.520 4.340 0.000 0.000 0.219 394 L C 0.620 177.634 176.870 0.239 0.000 1.088 394 L CA 0.208 55.148 54.840 0.166 0.000 0.849 394 L CB 0.126 42.279 42.059 0.156 0.000 1.012 394 L HN 0.857 nan 8.230 nan 0.000 0.468 395 C N -4.043 115.357 119.300 0.166 0.000 3.216 395 C HA 0.478 4.939 4.460 0.000 0.000 0.346 395 C C 0.226 175.268 174.990 0.086 0.000 1.384 395 C CA -1.164 57.917 59.018 0.105 0.000 1.208 395 C CB 0.825 28.607 27.740 0.070 0.000 1.483 395 C HN 0.221 nan 8.230 nan 0.000 0.453 396 S N 0.650 116.385 115.700 0.057 0.000 2.593 396 S HA 0.308 4.778 4.470 0.000 0.000 0.269 396 S C 0.881 175.495 174.600 0.023 0.000 1.334 396 S CA 0.509 58.738 58.200 0.047 0.000 1.015 396 S CB 1.052 64.278 63.200 0.043 0.000 0.912 396 S HN 1.153 nan 8.310 nan 0.000 0.541 397 K N 0.718 121.131 120.400 0.020 0.000 2.103 397 K HA -0.123 4.197 4.320 0.000 0.000 0.207 397 K C 2.195 178.785 176.600 -0.016 0.000 1.048 397 K CA 1.656 57.948 56.287 0.008 0.000 0.930 397 K CB -0.433 32.074 32.500 0.010 0.000 0.716 397 K HN 0.622 nan 8.250 nan 0.000 0.444 398 Q N 0.016 119.795 119.800 -0.034 0.000 2.135 398 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 398 Q C 2.001 177.917 176.000 -0.140 0.000 0.981 398 Q CA 1.167 56.921 55.803 -0.082 0.000 0.856 398 Q CB -0.371 28.307 28.738 -0.100 0.000 0.902 398 Q HN 0.308 nan 8.270 nan 0.000 0.425 399 L N 1.098 122.239 121.223 -0.136 0.000 2.265 399 L HA -0.114 4.226 4.340 0.000 0.000 0.215 399 L C 2.097 178.934 176.870 -0.056 0.000 1.117 399 L CA 1.901 56.654 54.840 -0.146 0.000 0.782 399 L CB -0.572 41.442 42.059 -0.074 0.000 0.914 399 L HN 0.299 nan 8.230 nan 0.000 0.441 400 T N -3.229 111.309 114.554 -0.027 0.000 3.160 400 T HA 0.039 4.389 4.350 0.000 0.000 0.257 400 T C 0.468 175.161 174.700 -0.012 0.000 1.147 400 T CA -0.015 62.084 62.100 -0.001 0.000 1.064 400 T CB -0.274 68.600 68.868 0.010 0.000 0.949 400 T HN 0.065 nan 8.240 nan 0.000 0.526 401 L N 1.829 123.031 121.223 -0.034 0.000 2.316 401 L HA 0.622 4.962 4.340 0.000 0.000 0.280 401 L C -0.455 176.392 176.870 -0.040 0.000 1.006 401 L CA -0.700 54.121 54.840 -0.031 0.000 0.836 401 L CB 1.610 43.651 42.059 -0.030 0.000 1.221 401 L HN 0.006 nan 8.230 nan 0.000 0.418 402 S N 2.676 118.365 115.700 -0.019 0.000 2.614 402 S HA 0.283 4.753 4.470 0.000 0.000 0.265 402 S C -0.001 174.596 174.600 -0.005 0.000 1.303 402 S CA -0.561 57.634 58.200 -0.008 0.000 1.000 402 S CB 0.440 63.641 63.200 0.002 0.000 0.935 402 S HN 0.807 nan 8.310 nan 0.000 0.551 403 C N 3.454 122.758 119.300 0.007 0.000 2.563 403 C HA 0.081 4.542 4.460 0.000 0.000 0.411 403 C C -0.666 174.323 174.990 -0.002 0.000 1.386 403 C CA -0.851 58.170 59.018 0.006 0.000 1.703 403 C CB -0.704 27.044 27.740 0.012 0.000 2.596 403 C HN 0.717 nan 8.230 nan 0.000 0.605 404 P HA -0.095 nan 4.420 nan 0.000 0.218 404 P C 0.621 177.916 177.300 -0.008 0.000 1.146 404 P CA 1.447 64.543 63.100 -0.006 0.000 0.813 404 P CB 0.071 31.767 31.700 -0.007 0.000 0.778 405 L N -2.290 118.927 121.223 -0.010 0.000 3.110 405 L HA 0.215 4.555 4.340 0.000 0.000 0.266 405 L C 0.429 177.291 176.870 -0.013 0.000 1.257 405 L CA -0.709 54.123 54.840 -0.013 0.000 1.038 405 L CB -0.010 42.038 42.059 -0.018 0.000 1.395 405 L HN -0.059 nan 8.230 nan 0.000 0.566 406 C N 1.437 120.732 119.300 -0.008 0.000 2.596 406 C HA 0.127 4.587 4.460 0.000 0.000 0.414 406 C C 1.796 176.780 174.990 -0.009 0.000 1.396 406 C CA 0.046 59.060 59.018 -0.006 0.000 1.698 406 C CB 0.057 27.798 27.740 0.001 0.000 2.572 406 C HN 0.445 nan 8.230 nan 0.000 0.604 407 V N 3.546 123.454 119.914 -0.011 0.000 3.176 407 V HA 0.325 4.445 4.120 0.000 0.000 0.332 407 V C 0.381 176.471 176.094 -0.007 0.000 1.414 407 V CA 0.014 62.309 62.300 -0.010 0.000 1.133 407 V CB -0.843 30.973 31.823 -0.012 0.000 1.088 407 V HN 0.857 nan 8.190 nan 0.000 0.473 408 N N 2.899 121.595 118.700 -0.006 0.000 2.457 408 N HA 0.443 5.183 4.740 0.000 0.000 0.250 408 N C -1.204 174.303 175.510 -0.005 0.000 0.982 408 N CA -2.133 50.915 53.050 -0.002 0.000 0.941 408 N CB 2.149 40.636 38.487 -0.000 0.000 1.120 408 N HN 0.128 nan 8.380 nan 0.000 0.505 409 P HA -0.107 nan 4.420 nan 0.000 0.220 409 P C 1.196 178.476 177.300 -0.034 0.000 1.148 409 P CA 0.637 63.730 63.100 -0.012 0.000 0.803 409 P CB 0.499 32.199 31.700 0.001 0.000 0.782 410 V N 0.025 119.926 119.914 -0.021 0.000 2.626 410 V HA -0.224 3.896 4.120 0.000 0.000 0.252 410 V C 2.784 178.813 176.094 -0.109 0.000 1.067 410 V CA 1.675 63.939 62.300 -0.059 0.000 1.081 410 V CB -1.547 30.300 31.823 0.040 0.000 0.686 410 V HN 0.188 nan 8.190 nan 0.000 0.468 411 C N -0.354 118.921 119.300 -0.042 0.000 2.413 411 C HA -0.186 4.274 4.460 0.000 0.000 0.276 411 C C 2.885 177.854 174.990 -0.036 0.000 1.236 411 C CA 1.381 60.392 59.018 -0.011 0.000 1.735 411 C CB -1.165 26.588 27.740 0.022 0.000 2.031 411 C HN 0.547 nan 8.230 nan 0.000 0.474 412 R N 0.817 121.283 120.500 -0.056 0.000 2.096 412 R HA -0.117 4.224 4.340 0.000 0.000 0.235 412 R C 2.162 178.393 176.300 -0.115 0.000 1.127 412 R CA 1.292 57.358 56.100 -0.057 0.000 0.968 412 R CB -0.184 30.090 30.300 -0.043 0.000 0.861 412 R HN 0.531 nan 8.270 nan 0.000 0.440 413 E N -0.277 119.773 120.200 -0.250 0.000 2.077 413 E HA -0.127 4.223 4.350 0.000 0.000 0.193 413 E C 1.914 178.195 176.600 -0.531 0.000 0.989 413 E CA 1.644 57.751 56.400 -0.489 0.000 0.800 413 E CB -0.296 28.830 29.700 -0.956 0.000 0.746 413 E HN 0.359 nan 8.360 nan 0.000 0.452 414 T N 1.627 115.929 114.554 -0.419 0.000 2.777 414 T HA -0.144 4.206 4.350 0.000 0.000 0.266 414 T C 1.890 176.702 174.700 0.188 0.000 1.040 414 T CA 1.557 63.596 62.100 -0.100 0.000 1.141 414 T CB -0.060 68.835 68.868 0.045 0.000 0.868 414 T HN 0.197 nan 8.240 nan 0.000 0.444 415 K N 1.119 121.601 120.400 0.136 0.000 2.032 415 K HA -0.120 4.200 4.320 0.000 0.000 0.209 415 K C 2.417 179.125 176.600 0.181 0.000 1.048 415 K CA 1.734 58.135 56.287 0.191 0.000 0.927 415 K CB -0.283 32.271 32.500 0.090 0.000 0.712 415 K HN 0.165 nan 8.250 nan 0.000 0.441 416 S N 0.511 116.260 115.700 0.083 0.000 2.399 416 S HA -0.117 4.353 4.470 0.000 0.000 0.231 416 S C 1.452 176.097 174.600 0.074 0.000 1.022 416 S CA 1.149 59.386 58.200 0.061 0.000 0.983 416 S CB -0.451 62.759 63.200 0.016 0.000 0.803 416 S HN 0.441 nan 8.310 nan 0.000 0.480 417 F N 1.554 121.451 119.950 -0.089 0.000 2.091 417 F HA -0.177 4.351 4.527 0.000 0.000 0.299 417 F C 1.617 177.266 175.800 -0.252 0.000 1.103 417 F CA 1.525 59.414 58.000 -0.184 0.000 1.228 417 F CB -0.374 38.471 39.000 -0.259 0.000 0.984 417 F HN 0.168 nan 8.300 nan 0.000 0.477 418 F N 0.183 120.244 119.950 0.186 0.000 2.149 418 F HA -0.101 4.426 4.527 0.000 0.000 0.294 418 F C 2.810 178.627 175.800 0.029 0.000 1.095 418 F CA 1.567 59.627 58.000 0.100 0.000 1.276 418 F CB -1.225 37.903 39.000 0.213 0.000 1.023 418 F HN 0.011 nan 8.300 nan 0.000 0.480 419 T N -3.652 111.022 114.554 0.199 0.000 2.962 419 T HA -0.095 4.255 4.350 0.000 0.000 0.270 419 T C 1.695 176.420 174.700 0.041 0.000 1.088 419 T CA 1.435 63.603 62.100 0.113 0.000 1.127 419 T CB -0.475 68.445 68.868 0.088 0.000 0.883 419 T HN 0.079 nan 8.240 nan 0.000 0.493 420 S N 0.811 116.506 115.700 -0.008 0.000 2.556 420 S HA 0.184 4.654 4.470 0.000 0.000 0.216 420 S C 0.619 175.168 174.600 -0.086 0.000 0.970 420 S CA -0.379 57.794 58.200 -0.045 0.000 0.912 420 S CB -0.074 63.094 63.200 -0.054 0.000 0.790 420 S HN 0.495 nan 8.310 nan 0.000 0.504 421 Q N 2.034 121.772 119.800 -0.104 0.000 2.315 421 Q HA 0.034 4.374 4.340 0.000 0.000 0.289 421 Q C 0.247 176.211 176.000 -0.060 0.000 1.044 421 Q CA 0.274 56.006 55.803 -0.119 0.000 0.920 421 Q CB 0.236 28.932 28.738 -0.070 0.000 1.214 421 Q HN 0.472 nan 8.270 nan 0.000 0.392 422 Q N 2.077 121.838 119.800 -0.065 0.000 2.263 422 Q HA 0.192 4.532 4.340 0.000 0.000 0.289 422 Q C -0.907 175.076 176.000 -0.028 0.000 1.061 422 Q CA 0.057 55.835 55.803 -0.041 0.000 0.927 422 Q CB 0.203 28.916 28.738 -0.042 0.000 1.154 422 Q HN 0.486 nan 8.270 nan 0.000 0.378 423 L N 0.000 121.210 121.223 -0.022 0.000 2.949 423 L HA 0.000 4.340 4.340 0.000 0.000 0.249 423 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 423 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502