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 2qd3_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR 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 0.000 176.285 176.300 -0.025 0.000 0.893 65 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 65 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 66 K N 0.733 121.119 120.400 -0.024 0.000 2.380 66 K HA 0.273 4.602 4.320 0.015 0.000 0.267 66 K C -2.193 174.388 176.600 -0.031 0.000 0.990 66 K CA -1.100 55.173 56.287 -0.023 0.000 0.946 66 K CB 0.054 32.544 32.500 -0.017 0.000 0.937 66 K HN 0.265 nan 8.250 nan 0.000 0.491 67 P HA 0.023 nan 4.420 nan 0.000 0.271 67 P C -0.360 176.916 177.300 -0.039 0.000 1.220 67 P CA -0.264 62.820 63.100 -0.027 0.000 0.768 67 P CB 1.169 32.876 31.700 0.012 0.000 0.848 68 K N 1.400 121.749 120.400 -0.084 0.000 2.240 68 K HA 0.103 4.432 4.320 0.015 0.000 0.202 68 K C -0.108 176.431 176.600 -0.102 0.000 1.053 68 K CA 0.752 56.980 56.287 -0.099 0.000 0.973 68 K CB 0.408 32.828 32.500 -0.134 0.000 0.924 68 K HN 0.344 nan 8.250 nan 0.000 0.477 69 T N 0.766 115.239 114.554 -0.135 0.000 2.786 69 T HA 0.456 4.815 4.350 0.015 0.000 0.283 69 T C -0.447 174.280 174.700 0.046 0.000 0.992 69 T CA -0.805 61.254 62.100 -0.068 0.000 0.954 69 T CB 1.609 70.431 68.868 -0.078 0.000 0.934 69 T HN 0.290 nan 8.240 nan 0.000 0.440 70 G N 2.109 110.933 108.800 0.040 0.000 2.356 70 G HA2 0.620 4.588 3.960 0.015 0.000 0.322 70 G HA3 0.620 4.588 3.960 0.015 0.000 0.322 70 G C -0.790 174.189 174.900 0.131 0.000 1.125 70 G CA -0.580 44.615 45.100 0.157 0.000 0.885 70 G HN 0.615 nan 8.290 nan 0.000 0.467 71 I N 2.261 122.991 120.570 0.267 0.000 2.390 71 I HA 0.198 4.377 4.170 0.015 0.000 0.283 71 I C -0.323 175.981 176.117 0.312 0.000 1.016 71 I CA -0.637 60.812 61.300 0.249 0.000 1.151 71 I CB 1.716 39.866 38.000 0.250 0.000 1.293 71 I HN 0.271 nan 8.210 nan 0.000 0.458 72 L N 7.618 128.997 121.223 0.260 0.000 2.295 72 L HA 0.451 4.800 4.340 0.015 0.000 0.288 72 L C -0.233 176.783 176.870 0.244 0.000 1.079 72 L CA 0.173 55.171 54.840 0.264 0.000 0.830 72 L CB 0.176 42.403 42.059 0.279 0.000 1.200 72 L HN 0.493 nan 8.230 nan 0.000 0.438 73 M N 6.838 126.539 119.600 0.168 0.000 2.108 73 M HA 0.317 4.806 4.480 0.015 0.000 0.347 73 M C -0.805 175.523 176.300 0.045 0.000 1.326 73 M CA -0.010 55.314 55.300 0.040 0.000 1.126 73 M CB 0.437 33.004 32.600 -0.056 0.000 1.606 73 M HN 0.427 nan 8.290 nan 0.000 0.462 74 L N 3.853 125.128 121.223 0.087 0.000 2.307 74 L HA 0.568 4.917 4.340 0.015 0.000 0.282 74 L C 0.143 177.109 176.870 0.162 0.000 1.051 74 L CA -0.438 54.491 54.840 0.148 0.000 0.804 74 L CB 0.791 42.967 42.059 0.195 0.000 1.197 74 L HN 0.672 nan 8.230 nan 0.000 0.431 75 N N 1.589 120.464 118.700 0.292 0.000 2.823 75 N HA 0.336 5.085 4.740 0.015 0.000 0.251 75 N C 0.159 175.961 175.510 0.487 0.000 1.392 75 N CA -0.571 52.680 53.050 0.334 0.000 0.864 75 N CB 1.862 40.515 38.487 0.278 0.000 1.481 75 N HN 0.409 nan 8.380 nan 0.000 0.508 76 M N 0.627 120.560 119.600 0.555 0.000 2.254 76 M HA 0.174 4.663 4.480 0.015 0.000 0.265 76 M C 1.141 177.633 176.300 0.319 0.000 1.066 76 M CA 1.138 56.713 55.300 0.458 0.000 1.123 76 M CB -1.633 31.296 32.600 0.549 0.000 1.388 76 M HN 0.807 nan 8.290 nan 0.000 0.425 77 G N -0.551 108.299 108.800 0.083 0.000 2.796 77 G HA2 0.113 4.081 3.960 0.015 0.000 0.571 77 G HA3 0.113 4.081 3.960 0.015 0.000 0.571 77 G C -0.229 174.482 174.900 -0.315 0.000 1.370 77 G CA -0.536 44.234 45.100 -0.551 0.000 0.856 77 G HN 0.816 nan 8.290 nan 0.000 0.538 78 G N -0.618 107.837 108.800 -0.575 0.000 2.698 78 G HA2 0.867 4.836 3.960 0.015 0.000 0.293 78 G HA3 0.867 4.836 3.960 0.015 0.000 0.293 78 G C -3.089 171.363 174.900 -0.746 0.000 1.437 78 G CA -0.222 44.461 45.100 -0.694 0.000 0.852 78 G HN 0.788 nan 8.290 nan 0.000 0.499 79 P HA 0.109 nan 4.420 nan 0.000 0.267 79 P C 0.347 177.345 177.300 -0.504 0.000 1.209 79 P CA 0.328 63.012 63.100 -0.694 0.000 0.763 79 P CB 1.787 33.014 31.700 -0.788 0.000 0.816 80 E N 1.277 121.316 120.200 -0.269 0.000 2.152 80 E HA -0.058 4.301 4.350 0.015 0.000 0.192 80 E C 0.875 177.388 176.600 -0.145 0.000 0.983 80 E CA 1.184 57.492 56.400 -0.154 0.000 0.818 80 E CB 0.147 29.815 29.700 -0.054 0.000 0.758 80 E HN 0.643 nan 8.360 nan 0.000 0.467 81 T N -3.715 110.744 114.554 -0.158 0.000 2.838 81 T HA 0.333 4.692 4.350 0.015 0.000 0.292 81 T C 0.940 175.551 174.700 -0.148 0.000 1.113 81 T CA -0.804 61.227 62.100 -0.115 0.000 1.008 81 T CB 0.933 69.766 68.868 -0.058 0.000 1.259 81 T HN -0.101 nan 8.240 nan 0.000 0.520 82 L N 0.483 121.652 121.223 -0.091 0.000 2.191 82 L HA 0.100 4.449 4.340 0.015 0.000 0.212 82 L C 2.844 179.683 176.870 -0.052 0.000 1.103 82 L CA 1.637 56.434 54.840 -0.072 0.000 0.769 82 L CB -0.926 41.119 42.059 -0.023 0.000 0.908 82 L HN 1.000 nan 8.230 nan 0.000 0.438 83 G N -0.731 108.047 108.800 -0.037 0.000 2.471 83 G HA2 -0.181 3.788 3.960 0.015 0.000 0.219 83 G HA3 -0.181 3.788 3.960 0.015 0.000 0.219 83 G C 1.073 175.975 174.900 0.003 0.000 1.125 83 G CA 0.424 45.518 45.100 -0.010 0.000 0.775 83 G HN 0.342 nan 8.290 nan 0.000 0.548 84 D N 0.167 120.546 120.400 -0.035 0.000 2.349 84 D HA 0.038 4.687 4.640 0.015 0.000 0.215 84 D C 2.469 178.759 176.300 -0.017 0.000 1.016 84 D CA -0.012 53.976 54.000 -0.020 0.000 0.870 84 D CB 0.601 41.361 40.800 -0.067 0.000 0.917 84 D HN 0.182 nan 8.370 nan 0.000 0.524 85 V N 1.353 121.245 119.914 -0.038 0.000 2.255 85 V HA -0.275 3.854 4.120 0.015 0.000 0.247 85 V C 2.498 178.648 176.094 0.092 0.000 1.051 85 V CA 1.650 63.960 62.300 0.016 0.000 1.018 85 V CB -0.655 31.169 31.823 0.001 0.000 0.641 85 V HN 0.398 nan 8.190 nan 0.000 0.445 86 H N 0.428 119.503 119.070 0.007 0.000 2.289 86 H HA -0.230 4.333 4.556 0.011 0.000 0.294 86 H C 2.095 177.408 175.328 -0.025 0.000 1.095 86 H CA 2.431 58.473 56.048 -0.010 0.000 1.256 86 H CB -0.240 29.521 29.762 -0.002 0.000 1.359 86 H HN 0.407 nan 8.280 nan 0.000 0.487 87 D N -0.133 120.323 120.400 0.094 0.000 2.218 87 D HA -0.119 4.529 4.640 0.015 0.000 0.204 87 D C 2.053 178.327 176.300 -0.044 0.000 0.976 87 D CA 0.560 54.580 54.000 0.033 0.000 0.853 87 D CB -0.665 40.205 40.800 0.117 0.000 0.939 87 D HN 0.337 nan 8.370 nan 0.000 0.481 88 F N 1.330 121.172 119.950 -0.180 0.000 2.075 88 F HA -0.103 4.431 4.527 0.012 0.000 0.297 88 F C 1.975 177.560 175.800 -0.358 0.000 1.113 88 F CA 1.208 59.085 58.000 -0.205 0.000 1.218 88 F CB -0.566 38.318 39.000 -0.193 0.000 0.984 88 F HN -0.119 nan 8.300 nan 0.000 0.472 89 L N -0.290 120.544 121.223 -0.647 0.000 2.083 89 L HA -0.201 4.148 4.340 0.015 0.000 0.209 89 L C 2.467 178.645 176.870 -1.154 0.000 1.083 89 L CA 0.943 55.104 54.840 -1.132 0.000 0.752 89 L CB -0.895 40.673 42.059 -0.818 0.000 0.899 89 L HN 0.302 nan 8.230 nan 0.000 0.433 90 L N 0.178 121.001 121.223 -0.666 0.000 2.012 90 L HA -0.206 4.143 4.340 0.015 0.000 0.210 90 L C 2.773 179.480 176.870 -0.271 0.000 1.073 90 L CA 1.766 56.366 54.840 -0.400 0.000 0.748 90 L CB -0.506 41.385 42.059 -0.280 0.000 0.891 90 L HN 0.099 nan 8.230 nan 0.000 0.431 91 R N -0.849 119.514 120.500 -0.228 0.000 2.096 91 R HA -0.139 4.210 4.340 0.015 0.000 0.235 91 R C 2.304 178.533 176.300 -0.118 0.000 1.127 91 R CA 1.599 57.667 56.100 -0.054 0.000 0.968 91 R CB -0.596 29.770 30.300 0.110 0.000 0.861 91 R HN 0.395 nan 8.270 nan 0.000 0.440 92 L N -0.228 120.669 121.223 -0.544 0.000 2.017 92 L HA -0.165 4.184 4.340 0.015 0.000 0.208 92 L C 2.171 178.925 176.870 -0.195 0.000 1.073 92 L CA 1.582 55.980 54.840 -0.737 0.000 0.745 92 L CB -0.368 41.007 42.059 -1.140 0.000 0.894 92 L HN 0.187 nan 8.230 nan 0.000 0.432 93 F N -0.933 118.878 119.950 -0.232 0.000 2.604 93 F HA -0.098 4.435 4.527 0.010 0.000 0.298 93 F C 2.029 177.788 175.800 -0.068 0.000 1.131 93 F CA -0.022 57.897 58.000 -0.136 0.000 1.457 93 F CB 0.053 38.976 39.000 -0.128 0.000 1.095 93 F HN 0.084 nan 8.300 nan 0.000 0.574 94 L N -0.722 120.566 121.223 0.108 0.000 2.529 94 L HA 0.031 4.380 4.340 0.015 0.000 0.223 94 L C 0.400 177.320 176.870 0.083 0.000 1.113 94 L CA 0.005 54.896 54.840 0.084 0.000 0.861 94 L CB -0.150 41.945 42.059 0.061 0.000 1.012 94 L HN -0.111 nan 8.230 nan 0.000 0.461 95 D N 0.788 121.248 120.400 0.099 0.000 2.342 95 D HA -0.010 4.639 4.640 0.015 0.000 0.260 95 D C 1.180 177.528 176.300 0.081 0.000 1.278 95 D CA 0.067 54.136 54.000 0.116 0.000 0.910 95 D CB 0.838 41.759 40.800 0.202 0.000 1.079 95 D HN -0.078 nan 8.370 nan 0.000 0.496 96 R N 2.956 123.494 120.500 0.063 0.000 2.148 96 R HA -0.069 4.280 4.340 0.015 0.000 0.227 96 R C 0.821 177.143 176.300 0.038 0.000 1.103 96 R CA 0.615 56.742 56.100 0.044 0.000 0.983 96 R CB -0.072 30.250 30.300 0.038 0.000 0.874 96 R HN 0.520 nan 8.270 nan 0.000 0.451 97 D N 0.491 120.919 120.400 0.047 0.000 2.224 97 D HA -0.095 4.554 4.640 0.015 0.000 0.205 97 D C 1.748 178.063 176.300 0.026 0.000 0.965 97 D CA 0.654 54.676 54.000 0.036 0.000 0.852 97 D CB 0.137 40.964 40.800 0.044 0.000 0.947 97 D HN 0.111 nan 8.370 nan 0.000 0.494 98 L N -1.264 119.983 121.223 0.040 0.000 2.515 98 L HA 0.345 4.694 4.340 0.015 0.000 0.223 98 L C 0.166 177.040 176.870 0.007 0.000 1.079 98 L CA 0.553 55.406 54.840 0.023 0.000 0.857 98 L CB 0.515 42.604 42.059 0.051 0.000 1.050 98 L HN -0.179 nan 8.230 nan 0.000 0.476 99 M N -0.416 119.195 119.600 0.018 0.000 2.284 99 M HA 0.344 4.833 4.480 0.015 0.000 0.281 99 M C -1.334 174.968 176.300 0.003 0.000 1.083 99 M CA -0.211 55.091 55.300 0.004 0.000 0.965 99 M CB 2.136 34.747 32.600 0.018 0.000 1.717 99 M HN -0.156 nan 8.290 nan 0.000 0.479 100 T N 5.818 120.366 114.554 -0.011 0.000 2.874 100 T HA 0.608 4.967 4.350 0.015 0.000 0.321 100 T C -0.778 173.912 174.700 -0.016 0.000 1.075 100 T CA -0.350 61.745 62.100 -0.008 0.000 0.966 100 T CB 0.119 68.980 68.868 -0.010 0.000 1.001 100 T HN 0.478 nan 8.240 nan 0.000 0.476 101 L N 5.427 126.643 121.223 -0.012 0.000 2.354 101 L HA 0.589 4.938 4.340 0.015 0.000 0.269 101 L C -2.049 174.817 176.870 -0.008 0.000 1.005 101 L CA -2.661 52.168 54.840 -0.019 0.000 0.819 101 L CB 1.944 43.986 42.059 -0.029 0.000 1.311 101 L HN 0.317 nan 8.230 nan 0.000 0.423 102 P HA 0.112 nan 4.420 nan 0.000 0.271 102 P C 0.452 177.751 177.300 -0.002 0.000 1.216 102 P CA -0.133 62.963 63.100 -0.006 0.000 0.776 102 P CB 0.748 32.442 31.700 -0.010 0.000 0.881 103 I N -2.155 118.415 120.570 0.000 0.000 5.158 103 I HA -0.352 3.826 4.170 0.015 0.000 0.126 103 I C 1.186 177.311 176.117 0.014 0.000 1.344 103 I CA 0.685 61.988 61.300 0.004 0.000 2.637 103 I CB -1.981 36.016 38.000 -0.005 0.000 2.338 103 I HN 0.413 nan 8.210 nan 0.000 0.320 104 Q N 1.782 121.593 119.800 0.018 0.000 2.133 104 Q HA -0.272 4.077 4.340 0.015 0.000 0.208 104 Q C 1.677 177.705 176.000 0.047 0.000 0.991 104 Q CA 2.820 58.642 55.803 0.031 0.000 0.867 104 Q CB -0.025 28.731 28.738 0.030 0.000 0.911 104 Q HN 0.837 nan 8.270 nan 0.000 0.417 105 N N -0.280 118.444 118.700 0.041 0.000 2.364 105 N HA -0.127 4.622 4.740 0.015 0.000 0.183 105 N C 1.081 176.624 175.510 0.055 0.000 1.022 105 N CA 1.046 54.125 53.050 0.048 0.000 0.883 105 N CB 0.097 38.606 38.487 0.037 0.000 0.965 105 N HN 0.080 nan 8.380 nan 0.000 0.438 106 K N -0.265 120.163 120.400 0.046 0.000 2.141 106 K HA 0.277 4.606 4.320 0.015 0.000 0.202 106 K C 1.718 178.365 176.600 0.079 0.000 1.045 106 K CA 0.321 56.634 56.287 0.044 0.000 0.971 106 K CB -0.065 32.440 32.500 0.007 0.000 0.795 106 K HN 0.014 nan 8.250 nan 0.000 0.459 107 L N 0.268 121.536 121.223 0.075 0.000 2.056 107 L HA -0.094 4.255 4.340 0.015 0.000 0.207 107 L C 2.307 179.281 176.870 0.174 0.000 1.078 107 L CA 1.188 56.107 54.840 0.131 0.000 0.749 107 L CB -0.585 41.516 42.059 0.071 0.000 0.901 107 L HN 0.187 nan 8.230 nan 0.000 0.433 108 A N 0.916 123.813 122.820 0.128 0.000 1.869 108 A HA -0.205 4.124 4.320 0.015 0.000 0.218 108 A C -0.003 177.706 177.584 0.209 0.000 1.203 108 A CA 2.255 54.397 52.037 0.174 0.000 0.638 108 A CB -2.021 17.070 19.000 0.152 0.000 0.831 108 A HN 0.273 nan 8.150 nan 0.000 0.450 109 P HA -0.159 nan 4.420 nan 0.000 0.215 109 P C 1.461 178.899 177.300 0.229 0.000 1.153 109 P CA 1.250 64.457 63.100 0.179 0.000 0.853 109 P CB -0.145 31.660 31.700 0.176 0.000 0.788 110 F N 0.398 120.403 119.950 0.091 0.000 2.051 110 F HA -0.164 4.370 4.527 0.011 0.000 0.296 110 F C 2.032 177.881 175.800 0.082 0.000 1.122 110 F CA 1.476 59.522 58.000 0.076 0.000 1.201 110 F CB -1.006 38.017 39.000 0.039 0.000 0.978 110 F HN -0.248 nan 8.300 nan 0.000 0.472 111 I N 0.490 121.026 120.570 -0.057 0.000 2.208 111 I HA -0.330 3.849 4.170 0.015 0.000 0.245 111 I C 2.703 178.841 176.117 0.034 0.000 1.097 111 I CA 1.212 62.401 61.300 -0.186 0.000 1.363 111 I CB -1.196 36.648 38.000 -0.259 0.000 1.051 111 I HN 0.269 nan 8.210 nan 0.000 0.413 112 A N 1.334 124.287 122.820 0.223 0.000 1.883 112 A HA -0.310 4.019 4.320 0.015 0.000 0.217 112 A C 2.309 179.894 177.584 0.002 0.000 1.186 112 A CA 2.427 54.512 52.037 0.080 0.000 0.624 112 A CB -0.574 18.302 19.000 -0.207 0.000 0.822 112 A HN 0.348 nan 8.150 nan 0.000 0.444 113 K N 0.062 120.486 120.400 0.040 0.000 2.063 113 K HA -0.120 4.208 4.320 0.015 0.000 0.208 113 K C 2.070 178.643 176.600 -0.045 0.000 1.048 113 K CA 1.889 58.228 56.287 0.087 0.000 0.928 113 K CB -0.343 32.208 32.500 0.085 0.000 0.713 113 K HN 0.474 nan 8.250 nan 0.000 0.442 114 R N -0.430 119.940 120.500 -0.216 0.000 2.092 114 R HA 0.062 4.410 4.340 0.015 0.000 0.231 114 R C 1.938 178.183 176.300 -0.090 0.000 1.119 114 R CA 1.080 57.047 56.100 -0.222 0.000 0.970 114 R CB -0.049 30.000 30.300 -0.417 0.000 0.864 114 R HN 0.076 nan 8.270 nan 0.000 0.440 115 R N -0.199 120.280 120.500 -0.034 0.000 2.300 115 R HA 0.102 4.451 4.340 0.015 0.000 0.199 115 R C 1.730 178.050 176.300 0.034 0.000 0.920 115 R CA 0.496 56.609 56.100 0.021 0.000 1.046 115 R CB -0.178 30.178 30.300 0.093 0.000 0.984 115 R HN 0.167 nan 8.270 nan 0.000 0.493 116 T N 1.775 116.349 114.554 0.034 0.000 2.652 116 T HA -0.090 4.269 4.350 0.015 0.000 0.267 116 T C -1.014 173.711 174.700 0.042 0.000 1.039 116 T CA 1.454 63.584 62.100 0.050 0.000 1.153 116 T CB -0.762 68.163 68.868 0.095 0.000 0.863 116 T HN 0.174 nan 8.240 nan 0.000 0.428 117 P HA -0.081 nan 4.420 nan 0.000 0.215 117 P C 1.459 178.764 177.300 0.008 0.000 1.157 117 P CA 1.170 64.280 63.100 0.017 0.000 0.868 117 P CB -0.014 31.692 31.700 0.009 0.000 0.788 118 K N -0.382 120.020 120.400 0.003 0.000 2.147 118 K HA -0.109 4.220 4.320 0.015 0.000 0.205 118 K C 1.894 178.474 176.600 -0.032 0.000 1.049 118 K CA 1.259 57.539 56.287 -0.012 0.000 0.936 118 K CB -0.415 32.081 32.500 -0.007 0.000 0.722 118 K HN 0.099 nan 8.250 nan 0.000 0.446 119 I N 0.354 120.928 120.570 0.007 0.000 2.716 119 I HA -0.166 4.012 4.170 0.015 0.000 0.259 119 I C 2.218 178.395 176.117 0.100 0.000 1.172 119 I CA 0.576 61.897 61.300 0.035 0.000 1.478 119 I CB -0.040 38.034 38.000 0.123 0.000 1.104 119 I HN 0.221 nan 8.210 nan 0.000 0.439 120 Q N 0.523 120.368 119.800 0.074 0.000 2.124 120 Q HA -0.266 4.083 4.340 0.015 0.000 0.202 120 Q C 2.031 178.056 176.000 0.041 0.000 0.977 120 Q CA 1.589 57.437 55.803 0.075 0.000 0.850 120 Q CB -0.070 28.689 28.738 0.035 0.000 0.901 120 Q HN 0.305 nan 8.270 nan 0.000 0.429 121 E N 1.121 121.313 120.200 -0.013 0.000 2.110 121 E HA -0.210 4.149 4.350 0.015 0.000 0.193 121 E C 1.771 178.286 176.600 -0.142 0.000 0.988 121 E CA 1.516 57.888 56.400 -0.047 0.000 0.804 121 E CB 0.033 29.710 29.700 -0.039 0.000 0.745 121 E HN 0.330 nan 8.360 nan 0.000 0.458 122 Q N -1.180 118.437 119.800 -0.304 0.000 2.079 122 Q HA -0.159 4.190 4.340 0.015 0.000 0.200 122 Q C 1.946 177.609 176.000 -0.562 0.000 0.974 122 Q CA 1.598 56.928 55.803 -0.787 0.000 0.840 122 Q CB -0.260 27.833 28.738 -1.075 0.000 0.898 122 Q HN 0.454 nan 8.270 nan 0.000 0.430 123 Y N 0.274 120.417 120.300 -0.261 0.000 2.373 123 Y HA -0.117 4.440 4.550 0.011 0.000 0.293 123 Y C 2.461 178.308 175.900 -0.089 0.000 1.129 123 Y CA 0.909 58.916 58.100 -0.154 0.000 1.226 123 Y CB -0.002 38.380 38.460 -0.129 0.000 1.000 123 Y HN 0.029 nan 8.280 nan 0.000 0.549 124 R N 0.427 120.957 120.500 0.051 0.000 2.092 124 R HA -0.123 4.226 4.340 0.015 0.000 0.231 124 R C 1.963 178.280 176.300 0.030 0.000 1.119 124 R CA 0.943 57.065 56.100 0.037 0.000 0.970 124 R CB 0.059 30.371 30.300 0.020 0.000 0.864 124 R HN 0.086 nan 8.270 nan 0.000 0.440 125 R N 0.885 121.396 120.500 0.018 0.000 2.189 125 R HA -0.088 4.261 4.340 0.015 0.000 0.223 125 R C 1.848 178.190 176.300 0.071 0.000 1.092 125 R CA 1.068 57.208 56.100 0.067 0.000 0.989 125 R CB -0.336 30.066 30.300 0.170 0.000 0.876 125 R HN 0.522 nan 8.270 nan 0.000 0.457 126 I N -4.479 116.121 120.570 0.050 0.000 3.927 126 I HA 0.443 4.621 4.170 0.015 0.000 0.332 126 I C 0.725 176.878 176.117 0.060 0.000 1.485 126 I CA 0.356 61.688 61.300 0.053 0.000 1.131 126 I CB 0.801 38.823 38.000 0.036 0.000 1.092 126 I HN 0.078 nan 8.210 nan 0.000 0.410 127 G N 0.906 109.739 108.800 0.054 0.000 2.229 127 G HA2 -0.047 3.921 3.960 0.015 0.000 0.189 127 G HA3 -0.047 3.921 3.960 0.015 0.000 0.189 127 G C 0.957 175.886 174.900 0.048 0.000 1.000 127 G CA -0.421 44.708 45.100 0.049 0.000 0.663 127 G HN 1.308 nan 8.290 nan 0.000 0.493 128 G N -1.320 107.521 108.800 0.067 0.000 2.163 128 G HA2 0.504 4.473 3.960 0.015 0.000 0.213 128 G HA3 0.504 4.473 3.960 0.015 0.000 0.213 128 G C 1.315 176.240 174.900 0.042 0.000 0.991 128 G CA 0.849 45.981 45.100 0.053 0.000 0.653 128 G HN 2.625 nan 8.290 nan 0.000 0.518 129 G N -1.459 107.401 108.800 0.099 0.000 2.328 129 G HA2 0.611 4.580 3.960 0.015 0.000 0.295 129 G HA3 0.611 4.580 3.960 0.015 0.000 0.295 129 G C -0.645 174.336 174.900 0.136 0.000 1.413 129 G CA 0.601 45.712 45.100 0.017 0.000 0.817 129 G HN 1.481 nan 8.290 nan 0.000 0.546 130 S N 0.135 115.849 115.700 0.023 0.000 2.562 130 S HA 0.684 5.162 4.470 0.015 0.000 0.275 130 S C -1.324 173.319 174.600 0.072 0.000 1.281 130 S CA -1.029 57.242 58.200 0.118 0.000 1.045 130 S CB 1.571 64.790 63.200 0.031 0.000 0.962 130 S HN 0.471 nan 8.310 nan 0.000 0.503 131 P HA 0.163 nan 4.420 nan 0.000 0.268 131 P C 1.527 178.932 177.300 0.174 0.000 1.329 131 P CA -0.298 62.858 63.100 0.094 0.000 0.899 131 P CB 0.079 31.864 31.700 0.143 0.000 1.378 132 I N 1.658 122.366 120.570 0.229 0.000 2.145 132 I HA -0.263 3.916 4.170 0.015 0.000 0.244 132 I C 2.061 178.374 176.117 0.328 0.000 1.075 132 I CA 1.888 63.366 61.300 0.297 0.000 1.332 132 I CB -0.476 37.624 38.000 0.167 0.000 1.033 132 I HN 0.009 nan 8.210 nan 0.000 0.410 133 K N 0.588 121.163 120.400 0.293 0.000 2.097 133 K HA -0.151 4.178 4.320 0.015 0.000 0.205 133 K C 2.157 178.853 176.600 0.160 0.000 1.050 133 K CA 1.320 57.828 56.287 0.368 0.000 0.938 133 K CB -0.103 32.619 32.500 0.370 0.000 0.718 133 K HN 0.353 nan 8.250 nan 0.000 0.442 134 I N -0.393 120.192 120.570 0.025 0.000 2.179 134 I HA -0.274 3.905 4.170 0.015 0.000 0.242 134 I C 1.906 177.948 176.117 -0.125 0.000 1.088 134 I CA 1.534 62.746 61.300 -0.147 0.000 1.357 134 I CB -0.313 37.460 38.000 -0.379 0.000 1.051 134 I HN 0.331 nan 8.210 nan 0.000 0.409 135 W N 0.604 121.952 121.300 0.079 0.000 2.388 135 W HA -0.150 4.518 4.660 0.014 0.000 0.294 135 W C 2.730 179.265 176.519 0.027 0.000 1.212 135 W CA 0.879 58.262 57.345 0.063 0.000 1.271 135 W CB -0.648 28.865 29.460 0.089 0.000 1.126 135 W HN -0.012 nan 8.180 nan 0.000 0.535 136 T N -0.432 114.276 114.554 0.256 0.000 2.746 136 T HA -0.188 4.171 4.350 0.015 0.000 0.267 136 T C 1.803 176.447 174.700 -0.094 0.000 1.039 136 T CA 1.784 63.939 62.100 0.092 0.000 1.142 136 T CB -0.509 68.446 68.868 0.145 0.000 0.866 136 T HN 0.007 nan 8.240 nan 0.000 0.444 137 S N 0.835 116.504 115.700 -0.051 0.000 2.368 137 S HA -0.061 4.418 4.470 0.015 0.000 0.224 137 S C 2.015 176.490 174.600 -0.207 0.000 1.029 137 S CA 1.031 59.141 58.200 -0.151 0.000 0.988 137 S CB -0.198 63.024 63.200 0.036 0.000 0.838 137 S HN 0.482 nan 8.310 nan 0.000 0.462 138 K N 1.096 121.464 120.400 -0.053 0.000 2.057 138 K HA -0.146 4.182 4.320 0.015 0.000 0.207 138 K C 2.237 178.807 176.600 -0.050 0.000 1.049 138 K CA 1.346 57.631 56.287 -0.003 0.000 0.931 138 K CB -0.129 32.450 32.500 0.132 0.000 0.714 138 K HN 0.370 nan 8.250 nan 0.000 0.440 139 Q N -0.661 119.111 119.800 -0.047 0.000 2.079 139 Q HA -0.086 4.263 4.340 0.015 0.000 0.200 139 Q C 2.158 177.979 176.000 -0.300 0.000 0.974 139 Q CA 1.423 57.148 55.803 -0.131 0.000 0.840 139 Q CB -0.181 28.502 28.738 -0.092 0.000 0.898 139 Q HN 0.506 nan 8.270 nan 0.000 0.430 140 G N 1.119 109.621 108.800 -0.498 0.000 2.418 140 G HA2 -0.267 3.701 3.960 0.015 0.000 0.217 140 G HA3 -0.267 3.701 3.960 0.015 0.000 0.217 140 G C 1.092 175.664 174.900 -0.546 0.000 1.158 140 G CA 0.727 45.347 45.100 -0.800 0.000 0.771 140 G HN 0.313 nan 8.290 nan 0.000 0.545 141 E N 0.145 120.102 120.200 -0.406 0.000 2.077 141 E HA -0.049 4.310 4.350 0.015 0.000 0.193 141 E C 2.785 179.355 176.600 -0.049 0.000 0.989 141 E CA 0.657 57.031 56.400 -0.044 0.000 0.800 141 E CB -0.326 29.384 29.700 0.016 0.000 0.746 141 E HN 0.391 nan 8.360 nan 0.000 0.452 142 G N 1.498 110.242 108.800 -0.092 0.000 2.422 142 G HA2 -0.282 3.687 3.960 0.015 0.000 0.218 142 G HA3 -0.282 3.687 3.960 0.015 0.000 0.218 142 G C 1.546 176.384 174.900 -0.103 0.000 1.146 142 G CA 0.777 45.831 45.100 -0.076 0.000 0.769 142 G HN 0.138 nan 8.290 nan 0.000 0.547 143 M N 0.408 119.919 119.600 -0.148 0.000 2.086 143 M HA -0.073 4.416 4.480 0.015 0.000 0.261 143 M C 2.490 178.722 176.300 -0.114 0.000 1.067 143 M CA 1.487 56.694 55.300 -0.155 0.000 1.116 143 M CB -0.190 32.304 32.600 -0.177 0.000 1.348 143 M HN 0.081 nan 8.290 nan 0.000 0.407 144 V N 1.153 121.037 119.914 -0.051 0.000 2.343 144 V HA -0.298 3.831 4.120 0.015 0.000 0.247 144 V C 2.244 178.319 176.094 -0.031 0.000 1.051 144 V CA 2.027 64.323 62.300 -0.007 0.000 1.036 144 V CB -0.802 31.085 31.823 0.106 0.000 0.654 144 V HN 0.518 nan 8.190 nan 0.000 0.451 145 K N -0.305 120.079 120.400 -0.027 0.000 2.097 145 K HA -0.127 4.202 4.320 0.015 0.000 0.206 145 K C 2.043 178.608 176.600 -0.057 0.000 1.049 145 K CA 1.345 57.616 56.287 -0.026 0.000 0.933 145 K CB -0.253 32.234 32.500 -0.021 0.000 0.717 145 K HN 0.391 nan 8.250 nan 0.000 0.442 146 L N 0.603 121.772 121.223 -0.091 0.000 2.072 146 L HA -0.129 4.220 4.340 0.015 0.000 0.205 146 L C 2.335 179.097 176.870 -0.180 0.000 1.079 146 L CA 0.823 55.591 54.840 -0.119 0.000 0.752 146 L CB -0.443 41.542 42.059 -0.123 0.000 0.906 146 L HN 0.152 nan 8.230 nan 0.000 0.436 147 L N -0.133 120.939 121.223 -0.252 0.000 2.042 147 L HA -0.255 4.093 4.340 0.015 0.000 0.210 147 L C 2.226 178.879 176.870 -0.362 0.000 1.076 147 L CA 1.196 55.763 54.840 -0.455 0.000 0.749 147 L CB -0.644 40.950 42.059 -0.775 0.000 0.893 147 L HN 0.305 nan 8.230 nan 0.000 0.432 148 D N -0.354 119.970 120.400 -0.127 0.000 2.221 148 D HA -0.167 4.482 4.640 0.015 0.000 0.204 148 D C 2.119 178.434 176.300 0.025 0.000 0.982 148 D CA 1.000 55.061 54.000 0.103 0.000 0.857 148 D CB 0.034 40.897 40.800 0.106 0.000 0.934 148 D HN 0.392 nan 8.370 nan 0.000 0.475 149 E N -0.205 119.964 120.200 -0.051 0.000 2.166 149 E HA 0.075 4.434 4.350 0.015 0.000 0.192 149 E C 2.467 179.006 176.600 -0.102 0.000 0.967 149 E CA -0.039 56.327 56.400 -0.057 0.000 0.840 149 E CB -0.048 29.617 29.700 -0.058 0.000 0.795 149 E HN 0.310 nan 8.360 nan 0.000 0.470 150 L N 0.431 121.536 121.223 -0.197 0.000 2.109 150 L HA 0.007 4.356 4.340 0.015 0.000 0.207 150 L C 1.393 178.063 176.870 -0.334 0.000 1.086 150 L CA 0.776 55.400 54.840 -0.361 0.000 0.760 150 L CB 0.180 41.863 42.059 -0.626 0.000 0.910 150 L HN -0.094 nan 8.230 nan 0.000 0.437 151 S N -1.164 114.437 115.700 -0.164 0.000 2.158 151 S HA 0.308 4.787 4.470 0.015 0.000 0.160 151 S C -1.870 172.807 174.600 0.129 0.000 1.693 151 S CA -1.362 56.865 58.200 0.044 0.000 1.251 151 S CB 0.536 63.835 63.200 0.164 0.000 1.153 151 S HN -0.130 nan 8.310 nan 0.000 0.439 152 P HA -0.093 nan 4.420 nan 0.000 0.216 152 P C 1.208 178.533 177.300 0.042 0.000 1.150 152 P CA 1.012 64.145 63.100 0.056 0.000 0.843 152 P CB 0.116 31.832 31.700 0.027 0.000 0.787 153 N N -1.127 117.600 118.700 0.045 0.000 2.289 153 N HA -0.074 4.674 4.740 0.015 0.000 0.184 153 N C 0.941 176.451 175.510 -0.001 0.000 1.016 153 N CA 1.557 54.620 53.050 0.021 0.000 0.872 153 N CB -0.972 37.532 38.487 0.028 0.000 0.973 153 N HN 0.283 nan 8.380 nan 0.000 0.433 154 T N -0.816 113.751 114.554 0.021 0.000 3.406 154 T HA 0.624 4.983 4.350 0.015 0.000 0.244 154 T C 0.909 175.413 174.700 -0.327 0.000 0.949 154 T CA 0.149 62.203 62.100 -0.076 0.000 0.926 154 T CB -0.281 68.638 68.868 0.087 0.000 1.089 154 T HN 0.345 nan 8.240 nan 0.000 0.604 155 A N 2.345 125.058 122.820 -0.178 0.000 5.726 155 A HA -0.142 4.187 4.320 0.015 0.000 0.383 155 A C -2.262 175.155 177.584 -0.278 0.000 1.737 155 A CA -0.018 51.916 52.037 -0.173 0.000 1.014 155 A CB -2.083 16.835 19.000 -0.136 0.000 1.399 155 A HN 0.519 nan 8.150 nan 0.000 0.471 156 P HA 0.504 nan 4.420 nan 0.000 0.280 156 P C -0.824 176.343 177.300 -0.222 0.000 1.244 156 P CA 0.265 63.294 63.100 -0.119 0.000 0.784 156 P CB 0.572 32.241 31.700 -0.052 0.000 0.913 157 H N 0.556 119.626 119.070 0.001 0.000 2.502 157 H HA 0.610 5.175 4.556 0.015 0.000 0.338 157 H C 0.095 175.428 175.328 0.009 0.000 1.155 157 H CA -0.514 55.545 56.048 0.018 0.000 1.237 157 H CB 1.367 31.144 29.762 0.025 0.000 1.534 157 H HN 0.227 nan 8.280 nan 0.000 0.523 158 K N 1.903 122.382 120.400 0.132 0.000 2.468 158 K HA 0.271 4.599 4.320 0.015 0.000 0.252 158 K C -1.461 175.144 176.600 0.007 0.000 0.932 158 K CA -0.960 55.306 56.287 -0.034 0.000 0.794 158 K CB 1.475 33.868 32.500 -0.179 0.000 1.241 158 K HN 0.659 nan 8.250 nan 0.000 0.428 159 Y N 1.149 121.375 120.300 -0.123 0.000 2.387 159 Y HA 0.584 5.143 4.550 0.014 0.000 0.330 159 Y C -1.563 174.212 175.900 -0.209 0.000 1.133 159 Y CA -0.754 57.323 58.100 -0.039 0.000 1.152 159 Y CB 0.743 39.179 38.460 -0.040 0.000 1.215 159 Y HN 0.374 nan 8.280 nan 0.000 0.466 160 Y N 2.945 123.292 120.300 0.079 0.000 2.477 160 Y HA 0.571 5.130 4.550 0.014 0.000 0.347 160 Y C -0.604 175.335 175.900 0.065 0.000 0.981 160 Y CA -1.537 56.550 58.100 -0.021 0.000 1.033 160 Y CB 1.909 40.349 38.460 -0.034 0.000 1.245 160 Y HN 0.583 nan 8.280 nan 0.000 0.455 161 I N 2.186 122.822 120.570 0.109 0.000 2.336 161 I HA 0.502 4.681 4.170 0.015 0.000 0.292 161 I C 0.324 176.331 176.117 -0.184 0.000 0.991 161 I CA -0.441 60.788 61.300 -0.117 0.000 1.227 161 I CB 1.333 39.136 38.000 -0.328 0.000 1.366 161 I HN 0.862 nan 8.210 nan 0.000 0.466 162 G N 7.012 115.717 108.800 -0.158 0.000 3.039 162 G HA2 0.498 4.467 3.960 0.015 0.000 0.329 162 G HA3 0.498 4.467 3.960 0.015 0.000 0.329 162 G C -0.735 174.180 174.900 0.026 0.000 1.361 162 G CA -0.294 44.775 45.100 -0.052 0.000 1.088 162 G HN 0.415 nan 8.290 nan 0.000 0.501 163 F N 1.064 121.058 119.950 0.074 0.000 2.384 163 F HA 0.325 4.862 4.527 0.016 0.000 0.338 163 F C 1.690 177.486 175.800 -0.006 0.000 1.103 163 F CA -1.212 56.829 58.000 0.068 0.000 1.157 163 F CB 2.182 41.234 39.000 0.087 0.000 1.167 163 F HN 0.435 nan 8.300 nan 0.000 0.529 164 R N 1.869 122.454 120.500 0.142 0.000 2.073 164 R HA -0.093 4.256 4.340 0.015 0.000 0.229 164 R C 0.650 176.694 176.300 -0.428 0.000 1.120 164 R CA 1.839 57.784 56.100 -0.258 0.000 0.967 164 R CB -0.311 29.678 30.300 -0.518 0.000 0.862 164 R HN 0.710 nan 8.270 nan 0.000 0.436 165 Y N -0.923 119.481 120.300 0.174 0.000 2.557 165 Y HA 0.306 4.866 4.550 0.017 0.000 0.247 165 Y C -0.256 175.725 175.900 0.135 0.000 1.164 165 Y CA -0.513 57.667 58.100 0.134 0.000 1.218 165 Y CB 1.052 39.597 38.460 0.141 0.000 1.210 165 Y HN -0.127 nan 8.280 nan 0.000 0.529 166 V N -4.319 115.713 119.914 0.196 0.000 3.159 166 V HA 0.466 4.595 4.120 0.015 0.000 0.308 166 V C -0.564 175.603 176.094 0.121 0.000 1.190 166 V CA -1.399 60.938 62.300 0.061 0.000 1.037 166 V CB 1.537 33.354 31.823 -0.010 0.000 1.060 166 V HN -0.047 nan 8.190 nan 0.000 0.437 167 H N 2.630 121.829 119.070 0.214 0.000 2.764 167 H HA 0.352 4.917 4.556 0.014 0.000 0.341 167 H C -2.360 173.144 175.328 0.294 0.000 1.072 167 H CA -1.249 54.917 56.048 0.196 0.000 1.444 167 H CB 1.217 31.051 29.762 0.119 0.000 1.458 167 H HN 0.568 nan 8.280 nan 0.000 0.572 168 P HA 0.120 nan 4.420 nan 0.000 0.282 168 P C 0.120 177.521 177.300 0.169 0.000 1.274 168 P CA -0.267 62.953 63.100 0.200 0.000 0.770 168 P CB 0.764 32.495 31.700 0.052 0.000 0.867 169 L N 2.732 124.072 121.223 0.196 0.000 2.473 169 L HA 0.039 4.387 4.340 0.015 0.000 0.268 169 L C 2.137 179.036 176.870 0.048 0.000 1.215 169 L CA 0.017 54.925 54.840 0.114 0.000 0.823 169 L CB -0.287 41.827 42.059 0.091 0.000 1.099 169 L HN 0.371 nan 8.230 nan 0.000 0.483 170 T N -0.304 114.259 114.554 0.017 0.000 2.720 170 T HA -0.180 4.179 4.350 0.015 0.000 0.268 170 T C 1.559 176.189 174.700 -0.116 0.000 1.037 170 T CA 1.604 63.688 62.100 -0.026 0.000 1.144 170 T CB -0.128 68.722 68.868 -0.030 0.000 0.864 170 T HN 0.549 nan 8.240 nan 0.000 0.444 171 E N 1.359 121.491 120.200 -0.113 0.000 2.051 171 E HA -0.112 4.247 4.350 0.015 0.000 0.192 171 E C 2.304 178.775 176.600 -0.214 0.000 0.991 171 E CA 1.172 57.443 56.400 -0.214 0.000 0.799 171 E CB -0.278 29.439 29.700 0.029 0.000 0.748 171 E HN 0.627 nan 8.360 nan 0.000 0.449 172 E N 0.445 120.615 120.200 -0.049 0.000 2.077 172 E HA -0.179 4.180 4.350 0.015 0.000 0.193 172 E C 2.086 178.660 176.600 -0.042 0.000 0.989 172 E CA 1.022 57.417 56.400 -0.009 0.000 0.800 172 E CB -0.225 29.515 29.700 0.066 0.000 0.746 172 E HN 0.281 nan 8.360 nan 0.000 0.452 173 A N 1.391 124.184 122.820 -0.045 0.000 1.902 173 A HA -0.157 4.172 4.320 0.015 0.000 0.217 173 A C 2.203 179.711 177.584 -0.126 0.000 1.181 173 A CA 1.036 53.062 52.037 -0.020 0.000 0.623 173 A CB -0.558 18.452 19.000 0.017 0.000 0.818 173 A HN 0.136 nan 8.150 nan 0.000 0.443 174 I N -0.813 119.620 120.570 -0.228 0.000 2.315 174 I HA -0.233 3.946 4.170 0.015 0.000 0.248 174 I C 2.521 178.482 176.117 -0.258 0.000 1.117 174 I CA 1.623 62.753 61.300 -0.283 0.000 1.404 174 I CB -0.292 37.317 38.000 -0.652 0.000 1.071 174 I HN 0.502 nan 8.210 nan 0.000 0.419 175 E N 0.882 120.928 120.200 -0.257 0.000 2.077 175 E HA -0.283 4.075 4.350 0.015 0.000 0.193 175 E C 2.118 178.711 176.600 -0.012 0.000 0.989 175 E CA 1.275 57.641 56.400 -0.056 0.000 0.800 175 E CB 0.072 29.776 29.700 0.008 0.000 0.746 175 E HN 0.420 nan 8.360 nan 0.000 0.452 176 E N -0.174 120.014 120.200 -0.020 0.000 2.107 176 E HA -0.166 4.193 4.350 0.015 0.000 0.191 176 E C 2.080 178.686 176.600 0.009 0.000 0.982 176 E CA 0.783 57.208 56.400 0.041 0.000 0.809 176 E CB 0.034 29.810 29.700 0.127 0.000 0.756 176 E HN 0.305 nan 8.360 nan 0.000 0.459 177 M N 0.199 119.671 119.600 -0.214 0.000 2.117 177 M HA -0.168 4.321 4.480 0.015 0.000 0.262 177 M C 2.162 178.377 176.300 -0.141 0.000 1.065 177 M CA 1.496 56.536 55.300 -0.434 0.000 1.114 177 M CB -0.169 32.020 32.600 -0.686 0.000 1.361 177 M HN 0.050 nan 8.290 nan 0.000 0.408 178 E N -0.009 120.167 120.200 -0.041 0.000 2.274 178 E HA -0.089 4.269 4.350 0.015 0.000 0.194 178 E C 2.051 178.677 176.600 0.044 0.000 0.996 178 E CA 0.603 57.031 56.400 0.045 0.000 0.840 178 E CB 0.221 30.009 29.700 0.147 0.000 0.772 178 E HN 0.359 nan 8.360 nan 0.000 0.491 179 R N 0.377 120.899 120.500 0.037 0.000 2.115 179 R HA -0.070 4.279 4.340 0.015 0.000 0.226 179 R C 1.229 177.551 176.300 0.037 0.000 1.100 179 R CA 1.061 57.186 56.100 0.041 0.000 0.980 179 R CB 0.042 30.368 30.300 0.042 0.000 0.875 179 R HN 0.136 nan 8.270 nan 0.000 0.445 180 D N -0.030 120.396 120.400 0.043 0.000 2.378 180 D HA -0.012 4.637 4.640 0.015 0.000 0.227 180 D C 0.751 177.065 176.300 0.024 0.000 1.012 180 D CA 0.814 54.844 54.000 0.050 0.000 0.905 180 D CB 0.089 40.958 40.800 0.115 0.000 0.895 180 D HN 0.401 nan 8.370 nan 0.000 0.532 181 G N 1.452 110.260 108.800 0.013 0.000 2.323 181 G HA2 -0.306 3.663 3.960 0.015 0.000 0.292 181 G HA3 -0.306 3.663 3.960 0.015 0.000 0.292 181 G C 0.335 175.226 174.900 -0.016 0.000 1.040 181 G CA -0.005 45.097 45.100 0.003 0.000 0.942 181 G HN 0.322 nan 8.290 nan 0.000 0.506 182 L N -0.883 120.320 121.223 -0.035 0.000 2.467 182 L HA 0.223 4.572 4.340 0.015 0.000 0.270 182 L C 1.736 178.560 176.870 -0.077 0.000 1.205 182 L CA -0.044 54.759 54.840 -0.062 0.000 0.828 182 L CB 0.519 42.513 42.059 -0.109 0.000 1.101 182 L HN 0.344 nan 8.230 nan 0.000 0.479 183 E N 1.059 121.212 120.200 -0.078 0.000 2.060 183 E HA 0.009 4.368 4.350 0.015 0.000 0.189 183 E C 0.505 177.043 176.600 -0.104 0.000 0.974 183 E CA 0.549 56.904 56.400 -0.074 0.000 0.808 183 E CB 0.446 30.108 29.700 -0.063 0.000 0.768 183 E HN 0.389 nan 8.360 nan 0.000 0.453 184 R N -0.114 120.313 120.500 -0.122 0.000 2.686 184 R HA 0.590 4.939 4.340 0.015 0.000 0.286 184 R C -1.844 174.315 176.300 -0.236 0.000 0.969 184 R CA -0.402 55.609 56.100 -0.149 0.000 0.898 184 R CB 1.859 32.114 30.300 -0.076 0.000 1.183 184 R HN 0.007 nan 8.270 nan 0.000 0.456 185 A N 5.432 128.015 122.820 -0.394 0.000 2.343 185 A HA 0.577 4.906 4.320 0.015 0.000 0.308 185 A C -0.891 176.512 177.584 -0.302 0.000 1.092 185 A CA -0.764 50.903 52.037 -0.618 0.000 0.751 185 A CB 0.904 18.965 19.000 -1.564 0.000 1.203 185 A HN 0.696 nan 8.150 nan 0.000 0.452 186 I N 2.524 123.050 120.570 -0.073 0.000 2.382 186 I HA 0.407 4.586 4.170 0.015 0.000 0.285 186 I C 0.639 176.919 176.117 0.271 0.000 1.007 186 I CA -0.490 60.898 61.300 0.147 0.000 1.142 186 I CB 1.874 39.928 38.000 0.090 0.000 1.289 186 I HN 0.728 nan 8.210 nan 0.000 0.453 187 A N 7.658 130.760 122.820 0.470 0.000 2.457 187 A HA 0.253 4.582 4.320 0.015 0.000 0.298 187 A C -0.513 177.253 177.584 0.304 0.000 1.288 187 A CA 0.043 52.362 52.037 0.471 0.000 0.956 187 A CB -0.338 18.965 19.000 0.505 0.000 1.135 187 A HN 0.739 nan 8.150 nan 0.000 0.535 188 F N 3.915 123.926 119.950 0.102 0.000 2.308 188 F HA 0.257 4.793 4.527 0.015 0.000 0.370 188 F C 0.797 176.660 175.800 0.105 0.000 1.100 188 F CA -0.704 57.311 58.000 0.024 0.000 1.108 188 F CB 0.738 39.707 39.000 -0.053 0.000 1.293 188 F HN 0.503 nan 8.300 nan 0.000 0.478 189 T N 4.187 119.025 114.554 0.474 0.000 2.919 189 T HA 0.013 4.372 4.350 0.015 0.000 0.302 189 T C 0.860 175.702 174.700 0.237 0.000 1.031 189 T CA -0.316 61.984 62.100 0.333 0.000 1.127 189 T CB 1.028 70.137 68.868 0.402 0.000 0.952 189 T HN 0.665 nan 8.240 nan 0.000 0.540 190 Q N 3.156 122.956 119.800 -0.000 0.000 2.320 190 Q HA 0.103 4.452 4.340 0.015 0.000 0.201 190 Q C -0.780 175.057 176.000 -0.272 0.000 0.910 190 Q CA 0.338 56.055 55.803 -0.143 0.000 0.946 190 Q CB 0.128 28.662 28.738 -0.340 0.000 1.062 190 Q HN 0.736 nan 8.270 nan 0.000 0.503 191 Y N 0.654 120.949 120.300 -0.009 0.000 2.404 191 Y HA 0.183 4.741 4.550 0.014 0.000 0.344 191 Y C -1.391 174.321 175.900 -0.314 0.000 0.970 191 Y CA -2.246 55.777 58.100 -0.127 0.000 1.180 191 Y CB 1.136 39.581 38.460 -0.025 0.000 1.138 191 Y HN 0.019 nan 8.280 nan 0.000 0.510 192 P HA -0.143 nan 4.420 nan 0.000 0.217 192 P C -0.525 176.550 177.300 -0.376 0.000 1.150 192 P CA 1.358 63.770 63.100 -1.147 0.000 0.832 192 P CB 0.326 31.441 31.700 -0.974 0.000 0.787 193 Q N -1.342 118.434 119.800 -0.039 0.000 2.290 193 Q HA 0.316 4.665 4.340 0.015 0.000 0.259 193 Q C -0.827 175.349 176.000 0.293 0.000 0.941 193 Q CA -0.647 55.245 55.803 0.149 0.000 0.912 193 Q CB 0.554 29.385 28.738 0.156 0.000 1.244 193 Q HN 0.119 nan 8.270 nan 0.000 0.441 194 Y N 1.429 121.831 120.300 0.169 0.000 2.442 194 Y HA 0.331 4.891 4.550 0.016 0.000 0.330 194 Y C -0.215 175.779 175.900 0.157 0.000 1.129 194 Y CA 0.495 58.682 58.100 0.145 0.000 1.365 194 Y CB 0.764 39.290 38.460 0.109 0.000 1.233 194 Y HN 0.599 nan 8.280 nan 0.000 0.529 195 S N 4.273 119.688 115.700 -0.475 0.000 2.541 195 S HA 0.283 4.762 4.470 0.015 0.000 0.280 195 S C 0.151 174.361 174.600 -0.651 0.000 1.112 195 S CA -0.920 57.054 58.200 -0.376 0.000 0.925 195 S CB 0.690 63.590 63.200 -0.501 0.000 1.067 195 S HN 0.959 nan 8.310 nan 0.000 0.479 196 C N 2.619 121.748 119.300 -0.285 0.000 2.432 196 C HA 0.004 4.473 4.460 0.015 0.000 0.282 196 C C 2.831 177.697 174.990 -0.207 0.000 1.388 196 C CA 1.122 60.032 59.018 -0.178 0.000 1.777 196 C CB -1.647 26.100 27.740 0.012 0.000 1.882 196 C HN 0.951 nan 8.230 nan 0.000 0.520 197 S N 0.770 116.322 115.700 -0.246 0.000 2.470 197 S HA -0.080 4.399 4.470 0.015 0.000 0.225 197 S C 1.379 175.826 174.600 -0.254 0.000 1.006 197 S CA 1.567 59.641 58.200 -0.209 0.000 0.934 197 S CB -0.547 62.522 63.200 -0.219 0.000 0.778 197 S HN 0.768 nan 8.310 nan 0.000 0.517 198 T N -1.038 113.261 114.554 -0.425 0.000 3.610 198 T HA 0.146 4.505 4.350 0.015 0.000 0.209 198 T C 1.821 176.297 174.700 -0.374 0.000 0.889 198 T CA 0.896 62.669 62.100 -0.546 0.000 1.469 198 T CB -1.229 66.927 68.868 -1.187 0.000 1.557 198 T HN 0.147 nan 8.240 nan 0.000 0.431 199 T N 1.722 116.015 114.554 -0.433 0.000 2.720 199 T HA 0.024 4.383 4.350 0.015 0.000 0.268 199 T C 2.193 176.783 174.700 -0.184 0.000 1.037 199 T CA 1.658 63.636 62.100 -0.202 0.000 1.144 199 T CB -1.223 67.519 68.868 -0.210 0.000 0.864 199 T HN 0.631 nan 8.240 nan 0.000 0.444 200 G N 0.614 109.181 108.800 -0.389 0.000 2.446 200 G HA2 -0.249 3.720 3.960 0.015 0.000 0.217 200 G HA3 -0.249 3.720 3.960 0.015 0.000 0.217 200 G C 1.858 176.754 174.900 -0.008 0.000 1.168 200 G CA 1.336 46.385 45.100 -0.084 0.000 0.771 200 G HN 0.539 nan 8.290 nan 0.000 0.551 201 S N 0.147 115.812 115.700 -0.058 0.000 2.368 201 S HA -0.111 4.367 4.470 0.015 0.000 0.225 201 S C 2.643 177.240 174.600 -0.006 0.000 1.030 201 S CA 1.942 60.130 58.200 -0.019 0.000 0.999 201 S CB -0.439 62.746 63.200 -0.026 0.000 0.844 201 S HN 0.287 nan 8.310 nan 0.000 0.459 202 S N 1.234 116.937 115.700 0.005 0.000 2.382 202 S HA 0.068 4.546 4.470 0.015 0.000 0.228 202 S C 1.753 176.399 174.600 0.078 0.000 1.027 202 S CA 1.315 59.542 58.200 0.044 0.000 0.991 202 S CB -0.417 62.846 63.200 0.106 0.000 0.823 202 S HN 0.488 nan 8.310 nan 0.000 0.469 203 L N 1.358 122.647 121.223 0.109 0.000 2.109 203 L HA -0.067 4.282 4.340 0.015 0.000 0.207 203 L C 2.092 179.071 176.870 0.181 0.000 1.086 203 L CA 0.752 55.708 54.840 0.194 0.000 0.760 203 L CB -0.659 41.523 42.059 0.206 0.000 0.910 203 L HN 0.229 nan 8.230 nan 0.000 0.437 204 N N 0.650 119.425 118.700 0.126 0.000 2.166 204 N HA -0.150 4.598 4.740 0.015 0.000 0.186 204 N C 1.878 177.439 175.510 0.085 0.000 1.019 204 N CA 1.511 54.635 53.050 0.124 0.000 0.856 204 N CB -0.268 38.275 38.487 0.093 0.000 0.993 204 N HN 0.299 nan 8.380 nan 0.000 0.426 205 A N 0.893 123.731 122.820 0.030 0.000 1.933 205 A HA -0.043 4.286 4.320 0.015 0.000 0.218 205 A C 2.287 179.835 177.584 -0.060 0.000 1.175 205 A CA 0.792 52.820 52.037 -0.015 0.000 0.628 205 A CB -0.536 18.442 19.000 -0.036 0.000 0.814 205 A HN 0.220 nan 8.150 nan 0.000 0.444 206 I N -1.941 118.575 120.570 -0.089 0.000 2.202 206 I HA -0.236 3.943 4.170 0.015 0.000 0.242 206 I C 2.495 178.375 176.117 -0.394 0.000 1.091 206 I CA 1.740 62.890 61.300 -0.250 0.000 1.368 206 I CB -0.476 37.344 38.000 -0.301 0.000 1.058 206 I HN 0.558 nan 8.210 nan 0.000 0.410 207 Y N 2.101 122.061 120.300 -0.567 0.000 2.114 207 Y HA -0.202 4.357 4.550 0.014 0.000 0.284 207 Y C 2.719 178.444 175.900 -0.292 0.000 1.143 207 Y CA 1.459 59.131 58.100 -0.714 0.000 1.135 207 Y CB -0.373 37.806 38.460 -0.469 0.000 0.980 207 Y HN -0.072 nan 8.280 nan 0.000 0.499 208 R N -0.975 119.294 120.500 -0.385 0.000 2.105 208 R HA -0.245 4.103 4.340 0.015 0.000 0.239 208 R C 2.161 178.272 176.300 -0.314 0.000 1.135 208 R CA 1.773 57.649 56.100 -0.374 0.000 0.967 208 R CB -1.011 29.227 30.300 -0.103 0.000 0.861 208 R HN 0.531 nan 8.270 nan 0.000 0.442 209 Y N 0.492 120.579 120.300 -0.355 0.000 2.097 209 Y HA -0.316 4.243 4.550 0.014 0.000 0.282 209 Y C 1.816 177.487 175.900 -0.382 0.000 1.152 209 Y CA 1.687 59.569 58.100 -0.364 0.000 1.136 209 Y CB -0.646 37.539 38.460 -0.458 0.000 0.975 209 Y HN 0.011 nan 8.280 nan 0.000 0.498 210 Y N 0.087 120.206 120.300 -0.302 0.000 2.352 210 Y HA -0.199 4.360 4.550 0.015 0.000 0.292 210 Y C 2.689 178.393 175.900 -0.327 0.000 1.136 210 Y CA 1.448 59.376 58.100 -0.287 0.000 1.227 210 Y CB -0.445 37.967 38.460 -0.081 0.000 0.991 210 Y HN 0.316 nan 8.280 nan 0.000 0.545 211 N N 0.381 118.887 118.700 -0.323 0.000 2.300 211 N HA -0.194 4.555 4.740 0.015 0.000 0.179 211 N C 1.874 177.242 175.510 -0.237 0.000 1.016 211 N CA 0.876 53.734 53.050 -0.319 0.000 0.876 211 N CB 0.039 38.175 38.487 -0.585 0.000 0.979 211 N HN 0.505 nan 8.380 nan 0.000 0.432 212 Q N 0.521 120.151 119.800 -0.284 0.000 2.008 212 Q HA -0.029 4.320 4.340 0.015 0.000 0.196 212 Q C 1.850 177.706 176.000 -0.239 0.000 0.973 212 Q CA 0.918 56.583 55.803 -0.230 0.000 0.826 212 Q CB -0.127 28.475 28.738 -0.227 0.000 0.894 212 Q HN 0.098 nan 8.270 nan 0.000 0.439 213 V N 1.134 120.822 119.914 -0.377 0.000 3.284 213 V HA -0.049 4.080 4.120 0.015 0.000 0.273 213 V C 0.818 176.804 176.094 -0.180 0.000 1.178 213 V CA 1.381 63.480 62.300 -0.336 0.000 1.177 213 V CB -1.352 30.126 31.823 -0.575 0.000 0.793 213 V HN 0.725 nan 8.190 nan 0.000 0.536 214 G N 1.151 109.865 108.800 -0.142 0.000 2.366 214 G HA2 -0.301 3.668 3.960 0.015 0.000 0.299 214 G HA3 -0.301 3.668 3.960 0.015 0.000 0.299 214 G C 0.163 175.048 174.900 -0.025 0.000 1.020 214 G CA 0.939 45.997 45.100 -0.070 0.000 1.026 214 G HN 0.637 nan 8.290 nan 0.000 0.512 215 R N -1.295 119.211 120.500 0.010 0.000 2.752 215 R HA 0.558 4.906 4.340 0.015 0.000 0.271 215 R C -0.107 176.282 176.300 0.148 0.000 1.026 215 R CA -0.862 55.281 56.100 0.071 0.000 0.901 215 R CB 1.393 31.744 30.300 0.084 0.000 1.243 215 R HN 0.364 nan 8.270 nan 0.000 0.463 216 K N 0.486 120.952 120.400 0.110 0.000 2.123 216 K HA 0.565 4.894 4.320 0.015 0.000 0.248 216 K C -2.593 174.025 176.600 0.029 0.000 0.969 216 K CA -1.651 54.660 56.287 0.040 0.000 0.882 216 K CB 1.031 33.527 32.500 -0.007 0.000 1.080 216 K HN 0.091 nan 8.250 nan 0.000 0.441 217 P HA -0.010 nan 4.420 nan 0.000 0.269 217 P C -0.153 177.191 177.300 0.073 0.000 1.215 217 P CA -0.293 62.742 63.100 -0.109 0.000 0.780 217 P CB 0.740 32.315 31.700 -0.207 0.000 0.898 218 T N -2.243 112.403 114.554 0.153 0.000 3.092 218 T HA 0.361 4.719 4.350 0.015 0.000 0.258 218 T C 0.480 175.202 174.700 0.036 0.000 1.031 218 T CA -0.023 62.127 62.100 0.083 0.000 0.925 218 T CB -0.387 68.537 68.868 0.093 0.000 1.036 218 T HN 0.191 nan 8.240 nan 0.000 0.544 219 M N 0.935 120.553 119.600 0.030 0.000 2.662 219 M HA 0.487 4.976 4.480 0.015 0.000 0.310 219 M C -0.507 175.743 176.300 -0.084 0.000 1.204 219 M CA -1.057 54.191 55.300 -0.086 0.000 0.891 219 M CB 2.521 34.975 32.600 -0.243 0.000 1.732 219 M HN -0.176 nan 8.290 nan 0.000 0.467 220 K N 1.439 121.770 120.400 -0.114 0.000 2.285 220 K HA 0.271 4.600 4.320 0.015 0.000 0.286 220 K C -1.823 174.755 176.600 -0.037 0.000 1.072 220 K CA -0.090 56.172 56.287 -0.042 0.000 0.913 220 K CB 0.613 33.093 32.500 -0.033 0.000 1.067 220 K HN 0.587 nan 8.250 nan 0.000 0.479 221 W N 2.011 123.316 121.300 0.008 0.000 2.436 221 W HA 0.296 4.964 4.660 0.015 0.000 0.347 221 W C 0.164 176.821 176.519 0.230 0.000 1.136 221 W CA 0.093 57.522 57.345 0.141 0.000 1.286 221 W CB 1.648 31.199 29.460 0.152 0.000 1.253 221 W HN 0.712 nan 8.180 nan 0.000 0.617 222 S N 0.143 116.278 115.700 0.725 0.000 2.595 222 S HA 0.695 5.174 4.470 0.015 0.000 0.270 222 S C -1.158 173.758 174.600 0.527 0.000 1.145 222 S CA -0.949 57.620 58.200 0.615 0.000 0.825 222 S CB 1.844 65.329 63.200 0.475 0.000 1.107 222 S HN 0.473 nan 8.310 nan 0.000 0.461 223 T N 0.476 115.165 114.554 0.226 0.000 2.916 223 T HA 0.642 5.000 4.350 0.015 0.000 0.305 223 T C -1.523 173.049 174.700 -0.214 0.000 1.119 223 T CA -0.739 61.313 62.100 -0.079 0.000 1.008 223 T CB 0.932 69.506 68.868 -0.490 0.000 1.129 223 T HN 0.669 nan 8.240 nan 0.000 0.480 224 I N 5.112 125.527 120.570 -0.259 0.000 2.361 224 I HA 0.259 4.438 4.170 0.015 0.000 0.282 224 I C 0.994 177.183 176.117 0.120 0.000 1.075 224 I CA -0.522 60.641 61.300 -0.228 0.000 1.205 224 I CB 0.978 38.645 38.000 -0.555 0.000 1.406 224 I HN 0.741 nan 8.210 nan 0.000 0.481 225 D N 6.409 126.890 120.400 0.134 0.000 2.347 225 D HA -0.028 4.621 4.640 0.015 0.000 0.213 225 D C 0.556 177.101 176.300 0.408 0.000 0.985 225 D CA 0.148 54.301 54.000 0.255 0.000 0.879 225 D CB 0.597 41.485 40.800 0.147 0.000 0.919 225 D HN 0.549 nan 8.370 nan 0.000 0.526 226 R N -0.953 119.804 120.500 0.428 0.000 2.739 226 R HA 0.327 4.676 4.340 0.015 0.000 0.266 226 R C -1.737 174.894 176.300 0.551 0.000 1.044 226 R CA -1.026 55.331 56.100 0.428 0.000 0.885 226 R CB 0.203 30.676 30.300 0.290 0.000 1.260 226 R HN 0.147 nan 8.270 nan 0.000 0.477 227 W N 0.896 122.314 121.300 0.196 0.000 0.885 227 W HA 0.242 4.911 4.660 0.015 0.000 0.320 227 W C -2.650 173.988 176.519 0.197 0.000 0.884 227 W CA -1.567 55.891 57.345 0.187 0.000 1.281 227 W CB -0.169 29.399 29.460 0.180 0.000 1.324 227 W HN 0.506 nan 8.180 nan 0.000 0.495 228 P HA -0.131 nan 4.420 nan 0.000 0.220 228 P C 1.232 178.603 177.300 0.118 0.000 1.148 228 P CA 2.293 65.421 63.100 0.046 0.000 0.803 228 P CB 0.041 31.768 31.700 0.045 0.000 0.782 229 T N -5.552 109.113 114.554 0.186 0.000 3.182 229 T HA 0.059 4.418 4.350 0.015 0.000 0.277 229 T C 0.641 175.480 174.700 0.232 0.000 1.013 229 T CA -0.530 61.673 62.100 0.171 0.000 0.900 229 T CB -1.147 67.788 68.868 0.113 0.000 1.098 229 T HN 0.117 nan 8.240 nan 0.000 0.543 230 H N 2.654 121.873 119.070 0.249 0.000 3.157 230 H HA -0.053 4.512 4.556 0.015 0.000 0.299 230 H C 1.590 177.002 175.328 0.140 0.000 0.961 230 H CA 1.310 57.495 56.048 0.227 0.000 1.428 230 H CB 0.618 30.550 29.762 0.285 0.000 1.459 230 H HN 0.736 nan 8.280 nan 0.000 0.566 231 H N 3.451 122.359 119.070 -0.270 0.000 2.394 231 H HA -0.177 4.388 4.556 0.015 0.000 0.297 231 H C 1.750 177.070 175.328 -0.013 0.000 1.113 231 H CA 1.900 57.865 56.048 -0.137 0.000 1.277 231 H CB -0.081 29.572 29.762 -0.181 0.000 1.370 231 H HN 0.538 nan 8.280 nan 0.000 0.506 232 L N -0.488 120.451 121.223 -0.474 0.000 2.179 232 L HA -0.019 4.330 4.340 0.015 0.000 0.208 232 L C 2.464 179.390 176.870 0.092 0.000 1.096 232 L CA 0.563 55.346 54.840 -0.094 0.000 0.779 232 L CB -0.227 41.789 42.059 -0.072 0.000 0.922 232 L HN 0.286 nan 8.230 nan 0.000 0.443 233 L N 0.164 121.539 121.223 0.253 0.000 2.017 233 L HA -0.211 4.138 4.340 0.015 0.000 0.208 233 L C 2.414 179.309 176.870 0.042 0.000 1.073 233 L CA 1.770 56.711 54.840 0.169 0.000 0.745 233 L CB -0.356 41.929 42.059 0.376 0.000 0.894 233 L HN 0.049 nan 8.230 nan 0.000 0.432 234 I N -0.284 120.375 120.570 0.149 0.000 2.208 234 I HA -0.316 3.863 4.170 0.015 0.000 0.245 234 I C 2.579 178.762 176.117 0.110 0.000 1.097 234 I CA 1.563 62.963 61.300 0.166 0.000 1.363 234 I CB -1.453 36.620 38.000 0.121 0.000 1.051 234 I HN 0.563 nan 8.210 nan 0.000 0.413 235 Q N -0.028 119.810 119.800 0.062 0.000 2.124 235 Q HA -0.201 4.148 4.340 0.015 0.000 0.202 235 Q C 2.604 178.605 176.000 0.002 0.000 0.977 235 Q CA 1.909 57.737 55.803 0.042 0.000 0.850 235 Q CB 0.081 28.846 28.738 0.046 0.000 0.901 235 Q HN 0.512 nan 8.270 nan 0.000 0.429 236 C N -0.256 118.994 119.300 -0.082 0.000 2.432 236 C HA -0.125 4.343 4.460 0.015 0.000 0.277 236 C C 2.299 177.126 174.990 -0.271 0.000 1.249 236 C CA 0.586 59.456 59.018 -0.247 0.000 1.725 236 C CB -1.219 26.273 27.740 -0.414 0.000 2.028 236 C HN 0.564 nan 8.230 nan 0.000 0.477 237 F N 1.282 121.142 119.950 -0.151 0.000 2.102 237 F HA -0.191 4.345 4.527 0.014 0.000 0.298 237 F C 2.621 178.409 175.800 -0.021 0.000 1.105 237 F CA 1.201 59.142 58.000 -0.099 0.000 1.239 237 F CB -0.481 38.495 39.000 -0.039 0.000 0.991 237 F HN 0.180 nan 8.300 nan 0.000 0.474 238 A N -0.006 122.928 122.820 0.191 0.000 1.908 238 A HA -0.226 4.103 4.320 0.015 0.000 0.218 238 A C 1.794 179.436 177.584 0.097 0.000 1.181 238 A CA 2.152 54.257 52.037 0.112 0.000 0.627 238 A CB -0.798 18.242 19.000 0.066 0.000 0.818 238 A HN 0.290 nan 8.150 nan 0.000 0.445 239 D N -0.946 119.511 120.400 0.095 0.000 2.117 239 D HA -0.123 4.526 4.640 0.015 0.000 0.197 239 D C 1.699 178.111 176.300 0.185 0.000 0.987 239 D CA 1.320 55.389 54.000 0.115 0.000 0.829 239 D CB -0.563 40.308 40.800 0.117 0.000 0.961 239 D HN 0.729 nan 8.370 nan 0.000 0.460 240 H N -0.336 118.746 119.070 0.020 0.000 2.462 240 H HA 0.080 4.645 4.556 0.014 0.000 0.292 240 H C 2.182 177.511 175.328 0.002 0.000 1.049 240 H CA 0.173 56.225 56.048 0.006 0.000 1.334 240 H CB 0.483 30.259 29.762 0.023 0.000 1.404 240 H HN 0.122 nan 8.280 nan 0.000 0.544 241 I N 0.617 121.273 120.570 0.144 0.000 2.286 241 I HA -0.244 3.935 4.170 0.015 0.000 0.245 241 I C 2.169 178.298 176.117 0.020 0.000 1.104 241 I CA 0.779 62.112 61.300 0.054 0.000 1.397 241 I CB -0.048 37.969 38.000 0.028 0.000 1.072 241 I HN 0.198 nan 8.210 nan 0.000 0.417 242 L N 1.116 122.353 121.223 0.024 0.000 2.017 242 L HA -0.235 4.114 4.340 0.015 0.000 0.208 242 L C 2.689 179.536 176.870 -0.038 0.000 1.073 242 L CA 1.678 56.517 54.840 -0.001 0.000 0.745 242 L CB -0.656 41.409 42.059 0.010 0.000 0.894 242 L HN 0.320 nan 8.230 nan 0.000 0.432 243 K N -0.171 120.191 120.400 -0.065 0.000 2.148 243 K HA -0.226 4.102 4.320 0.015 0.000 0.204 243 K C 1.876 178.271 176.600 -0.340 0.000 1.050 243 K CA 1.560 57.741 56.287 -0.176 0.000 0.942 243 K CB -0.151 32.246 32.500 -0.172 0.000 0.724 243 K HN 0.066 nan 8.250 nan 0.000 0.446 244 E N 1.400 121.481 120.200 -0.198 0.000 2.152 244 E HA 0.001 4.360 4.350 0.015 0.000 0.192 244 E C 1.901 178.538 176.600 0.062 0.000 0.983 244 E CA 0.727 57.040 56.400 -0.145 0.000 0.818 244 E CB -0.142 29.564 29.700 0.010 0.000 0.758 244 E HN 0.354 nan 8.360 nan 0.000 0.467 245 L N 0.686 121.960 121.223 0.085 0.000 2.191 245 L HA -0.160 4.189 4.340 0.015 0.000 0.212 245 L C 1.460 178.435 176.870 0.175 0.000 1.103 245 L CA 1.051 55.991 54.840 0.167 0.000 0.769 245 L CB -0.275 41.790 42.059 0.010 0.000 0.908 245 L HN 0.138 nan 8.230 nan 0.000 0.438 246 D N -0.993 119.426 120.400 0.032 0.000 2.312 246 D HA -0.135 4.514 4.640 0.015 0.000 0.211 246 D C 1.673 178.060 176.300 0.144 0.000 0.964 246 D CA 1.051 55.075 54.000 0.040 0.000 0.877 246 D CB -0.024 40.752 40.800 -0.039 0.000 0.924 246 D HN 0.548 nan 8.370 nan 0.000 0.515 247 H N -1.503 117.618 119.070 0.086 0.000 2.548 247 H HA 0.084 4.649 4.556 0.015 0.000 0.265 247 H C 0.220 175.521 175.328 -0.046 0.000 0.969 247 H CA -0.534 55.508 56.048 -0.011 0.000 1.155 247 H CB 0.314 30.023 29.762 -0.089 0.000 1.394 247 H HN -0.008 nan 8.280 nan 0.000 0.570 248 F N 1.379 121.384 119.950 0.092 0.000 2.382 248 F HA 0.213 4.748 4.527 0.015 0.000 0.331 248 F C -1.777 174.043 175.800 0.033 0.000 1.121 248 F CA -2.834 55.192 58.000 0.044 0.000 1.183 248 F CB 0.485 39.497 39.000 0.019 0.000 1.207 248 F HN -0.132 nan 8.300 nan 0.000 0.555 249 P HA -0.055 nan 4.420 nan 0.000 0.264 249 P C 0.670 178.044 177.300 0.124 0.000 1.193 249 P CA -0.009 63.165 63.100 0.124 0.000 0.763 249 P CB 0.546 32.302 31.700 0.093 0.000 0.810 250 L N 4.911 126.185 121.223 0.086 0.000 2.137 250 L HA -0.231 4.118 4.340 0.015 0.000 0.213 250 L C 1.865 178.761 176.870 0.045 0.000 1.085 250 L CA 1.933 56.811 54.840 0.063 0.000 0.760 250 L CB -1.046 41.041 42.059 0.046 0.000 0.893 250 L HN 0.469 nan 8.230 nan 0.000 0.434 251 E N -0.360 119.865 120.200 0.043 0.000 2.418 251 E HA -0.204 4.155 4.350 0.015 0.000 0.197 251 E C 1.007 177.621 176.600 0.024 0.000 1.026 251 E CA 1.034 57.450 56.400 0.028 0.000 0.862 251 E CB -0.248 29.467 29.700 0.026 0.000 0.799 251 E HN 0.633 nan 8.360 nan 0.000 0.518 252 K N 0.392 120.814 120.400 0.037 0.000 2.447 252 K HA 0.226 4.555 4.320 0.015 0.000 0.205 252 K C 1.774 178.342 176.600 -0.054 0.000 1.059 252 K CA -0.461 55.834 56.287 0.013 0.000 1.065 252 K CB 0.736 33.275 32.500 0.065 0.000 0.885 252 K HN -0.072 nan 8.250 nan 0.000 0.545 253 R N 1.922 122.400 120.500 -0.036 0.000 2.080 253 R HA -0.135 4.214 4.340 0.015 0.000 0.236 253 R C 1.963 178.179 176.300 -0.140 0.000 1.137 253 R CA 2.479 58.520 56.100 -0.098 0.000 0.943 253 R CB -0.187 30.098 30.300 -0.025 0.000 0.846 253 R HN 0.203 nan 8.270 nan 0.000 0.431 254 S N -0.356 115.297 115.700 -0.078 0.000 2.561 254 S HA -0.077 4.402 4.470 0.015 0.000 0.225 254 S C 1.468 176.022 174.600 -0.077 0.000 0.977 254 S CA 0.992 59.152 58.200 -0.067 0.000 0.926 254 S CB 0.283 63.464 63.200 -0.032 0.000 0.769 254 S HN 0.394 nan 8.310 nan 0.000 0.533 255 E N 1.446 121.589 120.200 -0.094 0.000 2.447 255 E HA 0.161 4.520 4.350 0.015 0.000 0.195 255 E C 0.028 176.549 176.600 -0.131 0.000 1.028 255 E CA -0.118 56.231 56.400 -0.084 0.000 0.876 255 E CB -0.088 29.578 29.700 -0.056 0.000 0.885 255 E HN 0.331 nan 8.360 nan 0.000 0.500 256 V N 1.539 121.313 119.914 -0.232 0.000 2.599 256 V HA 0.035 4.164 4.120 0.015 0.000 0.300 256 V C 0.170 176.139 176.094 -0.208 0.000 1.034 256 V CA -0.122 61.970 62.300 -0.346 0.000 1.115 256 V CB 1.212 32.617 31.823 -0.697 0.000 0.934 256 V HN 0.005 nan 8.190 nan 0.000 0.485 257 V N 6.997 126.817 119.914 -0.156 0.000 2.394 257 V HA 0.401 4.530 4.120 0.015 0.000 0.282 257 V C 0.114 176.150 176.094 -0.097 0.000 1.031 257 V CA -0.417 61.830 62.300 -0.088 0.000 0.881 257 V CB 1.549 33.338 31.823 -0.057 0.000 0.982 257 V HN 0.627 nan 8.190 nan 0.000 0.451 258 I N 6.177 126.703 120.570 -0.073 0.000 2.325 258 I HA 0.324 4.503 4.170 0.015 0.000 0.291 258 I C -0.327 175.694 176.117 -0.160 0.000 1.019 258 I CA -0.123 61.073 61.300 -0.172 0.000 1.302 258 I CB 0.833 38.685 38.000 -0.246 0.000 1.401 258 I HN 0.339 nan 8.210 nan 0.000 0.485 259 L N 7.182 128.275 121.223 -0.217 0.000 2.276 259 L HA 0.425 4.774 4.340 0.015 0.000 0.286 259 L C -0.659 176.057 176.870 -0.257 0.000 1.024 259 L CA -0.482 54.273 54.840 -0.141 0.000 0.826 259 L CB 0.675 42.684 42.059 -0.084 0.000 1.211 259 L HN 0.422 nan 8.230 nan 0.000 0.422 260 F N 1.760 121.647 119.950 -0.104 0.000 2.438 260 F HA 0.234 4.769 4.527 0.014 0.000 0.356 260 F C 0.843 176.503 175.800 -0.233 0.000 1.099 260 F CA 0.257 58.143 58.000 -0.190 0.000 1.185 260 F CB 1.508 40.359 39.000 -0.250 0.000 1.115 260 F HN 0.312 nan 8.300 nan 0.000 0.526 261 S N 2.756 118.426 115.700 -0.050 0.000 2.519 261 S HA 0.877 5.356 4.470 0.015 0.000 0.309 261 S C -0.778 173.804 174.600 -0.030 0.000 1.100 261 S CA -0.443 57.710 58.200 -0.078 0.000 1.059 261 S CB 0.804 63.999 63.200 -0.008 0.000 1.008 261 S HN 0.801 nan 8.310 nan 0.000 0.478 262 A N 3.192 125.979 122.820 -0.055 0.000 2.454 262 A HA 0.610 4.939 4.320 0.015 0.000 0.302 262 A C -0.812 177.060 177.584 0.480 0.000 1.079 262 A CA -0.735 51.418 52.037 0.194 0.000 0.731 262 A CB 0.597 19.642 19.000 0.076 0.000 1.299 262 A HN 1.006 nan 8.150 nan 0.000 0.413 263 H N 0.900 120.270 119.070 0.499 0.000 3.034 263 H HA 0.303 4.868 4.556 0.014 0.000 0.324 263 H C 0.970 176.701 175.328 0.672 0.000 1.015 263 H CA 1.521 57.851 56.048 0.470 0.000 1.429 263 H CB 0.623 30.604 29.762 0.364 0.000 1.429 263 H HN 0.723 nan 8.280 nan 0.000 0.585 264 S N 3.410 119.523 115.700 0.689 0.000 2.641 264 S HA 0.431 4.910 4.470 0.015 0.000 0.261 264 S C -0.604 174.434 174.600 0.729 0.000 1.257 264 S CA -0.686 57.940 58.200 0.709 0.000 0.983 264 S CB 0.371 63.911 63.200 0.566 0.000 0.990 264 S HN 0.567 nan 8.310 nan 0.000 0.572 265 L N 1.612 123.082 121.223 0.411 0.000 2.409 265 L HA 0.491 4.840 4.340 0.015 0.000 0.262 265 L C -2.556 174.115 176.870 -0.331 0.000 0.992 265 L CA -2.398 52.458 54.840 0.027 0.000 0.817 265 L CB 2.475 44.498 42.059 -0.061 0.000 1.350 265 L HN 0.481 nan 8.230 nan 0.000 0.411 266 P HA 0.130 nan 4.420 nan 0.000 0.268 266 P C 0.487 177.517 177.300 -0.450 0.000 1.205 266 P CA -0.355 62.101 63.100 -1.073 0.000 0.771 266 P CB 0.504 31.589 31.700 -1.024 0.000 0.858 267 M N 1.583 121.006 119.600 -0.296 0.000 2.358 267 M HA -0.117 4.372 4.480 0.015 0.000 0.264 267 M C 1.743 177.952 176.300 -0.152 0.000 1.064 267 M CA 1.759 56.960 55.300 -0.165 0.000 1.093 267 M CB -1.740 30.805 32.600 -0.091 0.000 1.401 267 M HN 0.402 nan 8.290 nan 0.000 0.440 268 S N -0.653 114.937 115.700 -0.183 0.000 2.423 268 S HA -0.048 4.431 4.470 0.015 0.000 0.231 268 S C 1.932 176.455 174.600 -0.129 0.000 1.014 268 S CA 1.014 59.132 58.200 -0.137 0.000 0.965 268 S CB -0.772 62.344 63.200 -0.140 0.000 0.785 268 S HN 0.283 nan 8.310 nan 0.000 0.495 269 V N 1.368 121.180 119.914 -0.171 0.000 2.446 269 V HA -0.036 4.093 4.120 0.015 0.000 0.244 269 V C 2.634 178.671 176.094 -0.094 0.000 1.039 269 V CA 1.187 63.405 62.300 -0.136 0.000 1.045 269 V CB -0.562 31.153 31.823 -0.180 0.000 0.681 269 V HN 0.425 nan 8.190 nan 0.000 0.459 270 V N 0.925 120.773 119.914 -0.109 0.000 2.287 270 V HA -0.244 3.885 4.120 0.015 0.000 0.248 270 V C 2.170 178.232 176.094 -0.052 0.000 1.053 270 V CA 2.109 64.363 62.300 -0.076 0.000 1.027 270 V CB -0.834 30.925 31.823 -0.106 0.000 0.646 270 V HN 0.577 nan 8.190 nan 0.000 0.447 271 N N 0.580 119.244 118.700 -0.060 0.000 2.573 271 N HA -0.119 4.629 4.740 0.015 0.000 0.187 271 N C 1.758 177.250 175.510 -0.030 0.000 1.107 271 N CA 0.896 53.920 53.050 -0.042 0.000 0.918 271 N CB -0.312 38.148 38.487 -0.045 0.000 0.966 271 N HN 0.691 nan 8.380 nan 0.000 0.448 272 R N -0.693 119.788 120.500 -0.032 0.000 2.300 272 R HA 0.221 4.570 4.340 0.015 0.000 0.199 272 R C 0.695 176.992 176.300 -0.004 0.000 0.920 272 R CA 0.810 56.898 56.100 -0.019 0.000 1.046 272 R CB 0.204 30.489 30.300 -0.025 0.000 0.984 272 R HN -0.025 nan 8.270 nan 0.000 0.493 273 G N 0.984 109.784 108.800 0.000 0.000 2.143 273 G HA2 -0.215 3.754 3.960 0.015 0.000 0.175 273 G HA3 -0.215 3.754 3.960 0.015 0.000 0.175 273 G C -0.657 174.269 174.900 0.042 0.000 1.004 273 G CA -0.082 45.029 45.100 0.018 0.000 0.671 273 G HN 0.444 nan 8.290 nan 0.000 0.512 274 D N 0.816 121.242 120.400 0.043 0.000 2.487 274 D HA 0.202 4.850 4.640 0.015 0.000 0.243 274 D C -0.489 175.889 176.300 0.129 0.000 1.154 274 D CA -0.636 53.417 54.000 0.089 0.000 0.876 274 D CB 1.321 42.155 40.800 0.056 0.000 1.161 274 D HN 0.155 nan 8.370 nan 0.000 0.478 275 P HA -0.094 nan 4.420 nan 0.000 0.229 275 P C 1.070 178.509 177.300 0.232 0.000 1.160 275 P CA 0.434 63.648 63.100 0.190 0.000 0.777 275 P CB 0.001 31.828 31.700 0.212 0.000 0.814 276 Y N 2.361 122.734 120.300 0.121 0.000 2.040 276 Y HA -0.210 4.349 4.550 0.015 0.000 0.275 276 Y C -0.782 175.213 175.900 0.157 0.000 1.171 276 Y CA 2.359 60.533 58.100 0.123 0.000 1.123 276 Y CB -1.959 36.548 38.460 0.079 0.000 0.963 276 Y HN 0.065 nan 8.280 nan 0.000 0.493 277 P HA -0.230 nan 4.420 nan 0.000 0.215 277 P C 1.580 178.923 177.300 0.072 0.000 1.157 277 P CA 2.302 65.403 63.100 0.001 0.000 0.874 277 P CB -0.222 31.435 31.700 -0.071 0.000 0.790 278 Q N 0.237 120.071 119.800 0.057 0.000 2.119 278 Q HA -0.201 4.148 4.340 0.015 0.000 0.201 278 Q C 1.952 177.973 176.000 0.035 0.000 0.972 278 Q CA 1.729 57.564 55.803 0.054 0.000 0.847 278 Q CB -0.367 28.403 28.738 0.053 0.000 0.903 278 Q HN 0.362 nan 8.270 nan 0.000 0.433 279 E N -0.660 119.561 120.200 0.035 0.000 2.072 279 E HA -0.099 4.260 4.350 0.015 0.000 0.190 279 E C 2.129 178.707 176.600 -0.037 0.000 0.982 279 E CA 1.060 57.476 56.400 0.025 0.000 0.803 279 E CB 0.207 29.957 29.700 0.082 0.000 0.755 279 E HN 0.132 nan 8.360 nan 0.000 0.453 280 V N 0.987 120.837 119.914 -0.106 0.000 2.343 280 V HA -0.258 3.871 4.120 0.015 0.000 0.247 280 V C 2.232 178.234 176.094 -0.153 0.000 1.051 280 V CA 1.833 64.031 62.300 -0.170 0.000 1.036 280 V CB -0.407 31.260 31.823 -0.260 0.000 0.654 280 V HN 0.201 nan 8.190 nan 0.000 0.451 281 S N 0.129 115.791 115.700 -0.064 0.000 2.383 281 S HA -0.179 4.300 4.470 0.015 0.000 0.229 281 S C 2.194 176.735 174.600 -0.099 0.000 1.030 281 S CA 1.392 59.553 58.200 -0.064 0.000 1.002 281 S CB -0.454 62.766 63.200 0.033 0.000 0.829 281 S HN 0.667 nan 8.310 nan 0.000 0.467 282 A N 1.276 124.058 122.820 -0.063 0.000 1.898 282 A HA -0.094 4.235 4.320 0.015 0.000 0.216 282 A C 2.320 179.847 177.584 -0.096 0.000 1.181 282 A CA 1.941 53.947 52.037 -0.051 0.000 0.620 282 A CB -1.242 17.754 19.000 -0.007 0.000 0.819 282 A HN 0.479 nan 8.150 nan 0.000 0.442 283 T N -0.295 114.185 114.554 -0.124 0.000 2.746 283 T HA -0.106 4.252 4.350 0.015 0.000 0.267 283 T C 1.865 176.375 174.700 -0.317 0.000 1.039 283 T CA 1.489 63.499 62.100 -0.149 0.000 1.142 283 T CB -0.420 68.367 68.868 -0.134 0.000 0.866 283 T HN 0.149 nan 8.240 nan 0.000 0.444 284 V N 1.413 121.036 119.914 -0.484 0.000 2.295 284 V HA -0.203 3.925 4.120 0.015 0.000 0.246 284 V C 2.693 178.382 176.094 -0.675 0.000 1.049 284 V CA 1.763 63.528 62.300 -0.891 0.000 1.024 284 V CB -0.676 30.581 31.823 -0.944 0.000 0.648 284 V HN 0.343 nan 8.190 nan 0.000 0.447 285 Q N 0.351 119.930 119.800 -0.368 0.000 2.084 285 Q HA -0.190 4.159 4.340 0.015 0.000 0.202 285 Q C 2.208 178.090 176.000 -0.197 0.000 0.978 285 Q CA 1.838 57.516 55.803 -0.209 0.000 0.844 285 Q CB -0.271 28.431 28.738 -0.060 0.000 0.898 285 Q HN 0.554 nan 8.270 nan 0.000 0.426 286 K N -0.923 119.382 120.400 -0.158 0.000 2.097 286 K HA -0.071 4.258 4.320 0.015 0.000 0.205 286 K C 2.017 178.534 176.600 -0.138 0.000 1.050 286 K CA 1.293 57.517 56.287 -0.104 0.000 0.938 286 K CB -0.099 32.381 32.500 -0.034 0.000 0.718 286 K HN 0.085 nan 8.250 nan 0.000 0.442 287 V N 1.539 121.343 119.914 -0.183 0.000 2.343 287 V HA -0.261 3.868 4.120 0.015 0.000 0.247 287 V C 2.333 178.305 176.094 -0.203 0.000 1.051 287 V CA 1.486 63.704 62.300 -0.137 0.000 1.036 287 V CB -0.313 31.427 31.823 -0.138 0.000 0.654 287 V HN 0.333 nan 8.190 nan 0.000 0.451 288 M N -0.562 118.821 119.600 -0.362 0.000 2.175 288 M HA -0.115 4.373 4.480 0.015 0.000 0.264 288 M C 2.153 178.021 176.300 -0.721 0.000 1.063 288 M CA 1.444 56.456 55.300 -0.481 0.000 1.119 288 M CB -1.207 31.039 32.600 -0.590 0.000 1.377 288 M HN 0.465 nan 8.290 nan 0.000 0.415 289 E N -0.376 119.458 120.200 -0.610 0.000 2.077 289 E HA -0.207 4.151 4.350 0.015 0.000 0.193 289 E C 2.173 178.605 176.600 -0.280 0.000 0.989 289 E CA 0.902 56.995 56.400 -0.512 0.000 0.800 289 E CB -0.286 29.311 29.700 -0.171 0.000 0.746 289 E HN 0.450 nan 8.360 nan 0.000 0.452 290 R N 0.903 121.293 120.500 -0.184 0.000 2.148 290 R HA -0.061 4.288 4.340 0.015 0.000 0.227 290 R C 1.928 178.173 176.300 -0.091 0.000 1.103 290 R CA 0.670 56.715 56.100 -0.092 0.000 0.983 290 R CB 0.011 30.288 30.300 -0.039 0.000 0.874 290 R HN 0.155 nan 8.270 nan 0.000 0.451 291 L N 0.827 121.966 121.223 -0.140 0.000 2.591 291 L HA 0.103 4.452 4.340 0.015 0.000 0.228 291 L C -0.031 176.780 176.870 -0.098 0.000 1.133 291 L CA 0.339 55.122 54.840 -0.094 0.000 0.880 291 L CB -0.055 41.956 42.059 -0.079 0.000 1.033 291 L HN 0.234 nan 8.230 nan 0.000 0.450 292 E N -0.915 119.191 120.200 -0.157 0.000 2.440 292 E HA -0.293 4.066 4.350 0.015 0.000 0.246 292 E C -0.723 175.928 176.600 0.085 0.000 1.165 292 E CA 0.320 56.695 56.400 -0.041 0.000 0.726 292 E CB -1.672 28.050 29.700 0.037 0.000 1.271 292 E HN 0.458 nan 8.360 nan 0.000 0.397 293 Y N -3.362 116.970 120.300 0.053 0.000 3.037 293 Y HA -0.374 4.185 4.550 0.015 0.000 0.204 293 Y C 2.028 177.969 175.900 0.069 0.000 1.275 293 Y CA 0.576 58.729 58.100 0.088 0.000 1.066 293 Y CB -2.728 35.789 38.460 0.095 0.000 1.305 293 Y HN 0.648 nan 8.280 nan 0.000 0.499 294 C N -2.685 116.686 119.300 0.118 0.000 2.432 294 C HA 0.114 4.582 4.460 0.015 0.000 0.280 294 C C 1.042 176.072 174.990 0.067 0.000 1.353 294 C CA 0.765 59.828 59.018 0.076 0.000 1.766 294 C CB -0.725 27.032 27.740 0.029 0.000 1.924 294 C HN 0.651 nan 8.230 nan 0.000 0.509 295 N N 0.068 118.824 118.700 0.093 0.000 2.357 295 N HA 0.659 5.408 4.740 0.015 0.000 0.284 295 N C -3.074 172.528 175.510 0.153 0.000 1.236 295 N CA -1.019 52.071 53.050 0.068 0.000 0.774 295 N CB 1.273 39.758 38.487 -0.004 0.000 1.534 295 N HN 0.059 nan 8.380 nan 0.000 0.478 296 P HA 0.266 nan 4.420 nan 0.000 0.274 296 P C -1.441 175.948 177.300 0.148 0.000 1.246 296 P CA -0.000 63.141 63.100 0.069 0.000 0.795 296 P CB 0.332 32.022 31.700 -0.017 0.000 1.006 297 Y N -2.605 117.736 120.300 0.069 0.000 2.713 297 Y HA 0.800 5.359 4.550 0.014 0.000 0.335 297 Y C -1.275 174.682 175.900 0.095 0.000 1.222 297 Y CA -1.253 56.905 58.100 0.097 0.000 1.061 297 Y CB 1.092 39.704 38.460 0.253 0.000 1.314 297 Y HN 0.124 nan 8.280 nan 0.000 0.453 298 R N 1.394 122.065 120.500 0.286 0.000 2.643 298 R HA 0.498 4.847 4.340 0.015 0.000 0.269 298 R C -2.255 174.204 176.300 0.265 0.000 1.037 298 R CA -0.992 55.210 56.100 0.169 0.000 0.894 298 R CB 2.461 32.782 30.300 0.034 0.000 1.238 298 R HN 0.883 nan 8.270 nan 0.000 0.459 299 L N 3.270 124.576 121.223 0.138 0.000 2.265 299 L HA 0.538 4.887 4.340 0.015 0.000 0.289 299 L C -0.514 176.192 176.870 -0.274 0.000 1.033 299 L CA -0.463 54.331 54.840 -0.077 0.000 0.814 299 L CB 1.266 43.227 42.059 -0.163 0.000 1.203 299 L HN 0.447 nan 8.230 nan 0.000 0.423 300 V N 1.632 121.307 119.914 -0.398 0.000 3.113 300 V HA 0.763 4.892 4.120 0.015 0.000 0.316 300 V C -1.267 174.455 176.094 -0.621 0.000 1.125 300 V CA -0.853 61.225 62.300 -0.369 0.000 1.026 300 V CB 1.640 33.408 31.823 -0.092 0.000 1.080 300 V HN 0.781 nan 8.190 nan 0.000 0.444 301 W N 0.934 122.287 121.300 0.088 0.000 2.736 301 W HA 0.795 5.463 4.660 0.014 0.000 0.335 301 W C -0.113 176.447 176.519 0.069 0.000 1.059 301 W CA -0.427 56.988 57.345 0.116 0.000 1.226 301 W CB 1.474 31.034 29.460 0.165 0.000 1.416 301 W HN 0.906 nan 8.180 nan 0.000 0.505 302 Q N -0.207 119.743 119.800 0.250 0.000 2.486 302 Q HA 0.743 5.092 4.340 0.015 0.000 0.274 302 Q C 0.213 176.152 176.000 -0.103 0.000 1.076 302 Q CA -0.785 55.085 55.803 0.112 0.000 0.872 302 Q CB 1.622 30.444 28.738 0.141 0.000 1.383 302 Q HN 0.460 nan 8.270 nan 0.000 0.478 303 S N -1.392 114.195 115.700 -0.189 0.000 3.361 303 S HA -0.193 4.286 4.470 0.015 0.000 0.288 303 S C -0.008 174.251 174.600 -0.569 0.000 1.269 303 S CA 1.368 59.318 58.200 -0.417 0.000 0.976 303 S CB -1.624 61.064 63.200 -0.854 0.000 1.162 303 S HN 0.707 nan 8.310 nan 0.000 0.643 304 K N 1.808 121.828 120.400 -0.633 0.000 2.448 304 K HA 0.330 4.659 4.320 0.015 0.000 0.278 304 K C 0.052 176.090 176.600 -0.936 0.000 1.009 304 K CA 0.409 55.918 56.287 -1.298 0.000 0.995 304 K CB 0.518 32.477 32.500 -0.901 0.000 0.917 304 K HN 0.354 nan 8.250 nan 0.000 0.481 305 V N 0.009 119.296 119.914 -1.046 0.000 2.808 305 V HA 0.845 4.974 4.120 0.015 0.000 0.308 305 V C -0.088 175.981 176.094 -0.041 0.000 1.099 305 V CA 0.049 62.158 62.300 -0.319 0.000 0.920 305 V CB 0.808 32.577 31.823 -0.090 0.000 1.014 305 V HN 1.191 nan 8.190 nan 0.000 0.425 306 G N 4.366 113.169 108.800 0.004 0.000 2.655 306 G HA2 0.018 3.987 3.960 0.015 0.000 0.680 306 G HA3 0.018 3.987 3.960 0.015 0.000 0.680 306 G C -1.907 173.053 174.900 0.099 0.000 1.302 306 G CA -0.035 45.125 45.100 0.101 0.000 0.872 306 G HN 0.920 nan 8.290 nan 0.000 0.540 307 P HA 0.189 nan 4.420 nan 0.000 0.245 307 P C 0.880 178.260 177.300 0.132 0.000 1.203 307 P CA 0.342 63.496 63.100 0.091 0.000 0.792 307 P CB 0.174 31.909 31.700 0.058 0.000 0.997 308 M N 0.907 120.623 119.600 0.193 0.000 2.207 308 M HA 0.255 4.744 4.480 0.015 0.000 0.311 308 M C -2.269 174.196 176.300 0.276 0.000 1.127 308 M CA -2.449 52.955 55.300 0.173 0.000 1.181 308 M CB -1.235 31.426 32.600 0.102 0.000 1.409 308 M HN -0.221 nan 8.290 nan 0.000 0.461 309 P HA 0.180 nan 4.420 nan 0.000 0.281 309 P C -1.321 176.091 177.300 0.188 0.000 1.252 309 P CA 0.016 63.218 63.100 0.171 0.000 0.778 309 P CB 0.416 32.154 31.700 0.064 0.000 0.895 310 W N 2.537 123.829 121.300 -0.013 0.000 2.820 310 W HA 0.472 5.141 4.660 0.015 0.000 0.350 310 W C -0.475 176.010 176.519 -0.057 0.000 1.116 310 W CA -0.802 56.529 57.345 -0.024 0.000 1.146 310 W CB 0.595 30.059 29.460 0.006 0.000 1.433 310 W HN 0.149 nan 8.180 nan 0.000 0.561 311 L N 2.636 123.926 121.223 0.112 0.000 2.462 311 L HA 0.551 4.900 4.340 0.015 0.000 0.272 311 L C 0.285 177.130 176.870 -0.042 0.000 1.166 311 L CA 0.764 55.533 54.840 -0.120 0.000 0.880 311 L CB -0.518 41.250 42.059 -0.484 0.000 1.142 311 L HN 0.463 nan 8.230 nan 0.000 0.473 312 G N 4.548 113.380 108.800 0.052 0.000 3.016 312 G HA2 0.669 4.638 3.960 0.015 0.000 0.270 312 G HA3 0.669 4.638 3.960 0.015 0.000 0.270 312 G C -2.848 172.269 174.900 0.362 0.000 1.352 312 G CA -1.281 43.953 45.100 0.224 0.000 1.060 312 G HN 0.553 nan 8.290 nan 0.000 0.538 313 P HA 0.169 nan 4.420 nan 0.000 0.269 313 P C -0.548 176.890 177.300 0.230 0.000 1.215 313 P CA -0.050 63.173 63.100 0.205 0.000 0.780 313 P CB 0.509 32.285 31.700 0.127 0.000 0.898 314 Q N 0.416 120.285 119.800 0.114 0.000 2.293 314 Q HA 0.136 4.484 4.340 0.015 0.000 0.251 314 Q C 1.161 177.150 176.000 -0.019 0.000 0.930 314 Q CA -0.076 55.767 55.803 0.067 0.000 0.893 314 Q CB 0.409 29.141 28.738 -0.010 0.000 1.215 314 Q HN 0.426 nan 8.270 nan 0.000 0.425 315 T N 1.709 116.240 114.554 -0.037 0.000 2.652 315 T HA -0.204 4.155 4.350 0.015 0.000 0.267 315 T C 1.292 175.795 174.700 -0.329 0.000 1.039 315 T CA 1.884 63.913 62.100 -0.119 0.000 1.153 315 T CB -0.263 68.600 68.868 -0.008 0.000 0.863 315 T HN 0.801 nan 8.240 nan 0.000 0.428 316 D N 1.746 121.750 120.400 -0.660 0.000 2.097 316 D HA -0.160 4.489 4.640 0.015 0.000 0.195 316 D C 1.843 177.923 176.300 -0.366 0.000 0.989 316 D CA 1.308 54.814 54.000 -0.823 0.000 0.827 316 D CB -0.709 39.429 40.800 -1.102 0.000 0.966 316 D HN 0.457 nan 8.370 nan 0.000 0.456 317 E N 0.249 120.306 120.200 -0.239 0.000 2.153 317 E HA -0.101 4.258 4.350 0.015 0.000 0.194 317 E C 2.190 178.728 176.600 -0.104 0.000 0.988 317 E CA 1.202 57.522 56.400 -0.133 0.000 0.811 317 E CB -0.041 29.612 29.700 -0.079 0.000 0.746 317 E HN 0.247 nan 8.360 nan 0.000 0.466 318 S N 0.725 116.363 115.700 -0.104 0.000 2.387 318 S HA -0.059 4.419 4.470 0.015 0.000 0.226 318 S C 2.018 176.570 174.600 -0.079 0.000 1.026 318 S CA 0.555 58.713 58.200 -0.070 0.000 0.972 318 S CB -0.054 63.115 63.200 -0.051 0.000 0.814 318 S HN 0.201 nan 8.310 nan 0.000 0.477 319 I N 1.454 121.955 120.570 -0.116 0.000 2.179 319 I HA -0.201 3.978 4.170 0.015 0.000 0.242 319 I C 2.562 178.632 176.117 -0.078 0.000 1.088 319 I CA 1.235 62.477 61.300 -0.096 0.000 1.357 319 I CB -0.268 37.658 38.000 -0.124 0.000 1.051 319 I HN 0.243 nan 8.210 nan 0.000 0.409 320 K N 1.105 121.447 120.400 -0.095 0.000 2.057 320 K HA -0.137 4.192 4.320 0.015 0.000 0.206 320 K C 2.112 178.681 176.600 -0.051 0.000 1.050 320 K CA 1.519 57.764 56.287 -0.070 0.000 0.935 320 K CB -0.323 32.130 32.500 -0.078 0.000 0.715 320 K HN 0.360 nan 8.250 nan 0.000 0.439 321 G N 1.437 110.205 108.800 -0.053 0.000 2.421 321 G HA2 -0.233 3.736 3.960 0.015 0.000 0.216 321 G HA3 -0.233 3.736 3.960 0.015 0.000 0.216 321 G C 1.493 176.374 174.900 -0.032 0.000 1.171 321 G CA 0.739 45.816 45.100 -0.038 0.000 0.775 321 G HN 0.211 nan 8.290 nan 0.000 0.543 322 L N -0.192 121.010 121.223 -0.035 0.000 2.046 322 L HA -0.128 4.221 4.340 0.015 0.000 0.208 322 L C 3.026 179.882 176.870 -0.024 0.000 1.077 322 L CA 1.062 55.885 54.840 -0.029 0.000 0.747 322 L CB -0.581 41.460 42.059 -0.030 0.000 0.896 322 L HN 0.401 nan 8.230 nan 0.000 0.432 323 C N 0.619 119.904 119.300 -0.025 0.000 2.432 323 C HA -0.154 4.315 4.460 0.015 0.000 0.277 323 C C 2.606 177.586 174.990 -0.017 0.000 1.249 323 C CA 1.002 60.010 59.018 -0.018 0.000 1.725 323 C CB -0.740 26.989 27.740 -0.019 0.000 2.028 323 C HN 0.504 nan 8.230 nan 0.000 0.477 324 E N -0.338 119.849 120.200 -0.021 0.000 2.331 324 E HA -0.167 4.192 4.350 0.015 0.000 0.199 324 E C 1.567 178.157 176.600 -0.016 0.000 1.008 324 E CA 0.729 57.119 56.400 -0.018 0.000 0.843 324 E CB -0.144 29.543 29.700 -0.020 0.000 0.761 324 E HN 0.674 nan 8.360 nan 0.000 0.507 325 R N -0.571 119.918 120.500 -0.017 0.000 2.552 325 R HA 0.153 4.501 4.340 0.015 0.000 0.314 325 R C 0.808 177.099 176.300 -0.015 0.000 1.041 325 R CA 0.365 56.456 56.100 -0.016 0.000 1.076 325 R CB 0.943 31.232 30.300 -0.018 0.000 1.290 325 R HN 0.196 nan 8.270 nan 0.000 0.563 326 G N 1.489 110.280 108.800 -0.014 0.000 2.179 326 G HA2 -0.257 3.712 3.960 0.015 0.000 0.260 326 G HA3 -0.257 3.712 3.960 0.015 0.000 0.260 326 G C 0.000 174.893 174.900 -0.012 0.000 0.977 326 G CA -0.288 44.805 45.100 -0.012 0.000 0.641 326 G HN 0.124 nan 8.290 nan 0.000 0.533 327 R N 0.583 121.074 120.500 -0.015 0.000 2.369 327 R HA 0.412 4.761 4.340 0.015 0.000 0.310 327 R C 0.772 177.067 176.300 -0.008 0.000 1.141 327 R CA -0.424 55.666 56.100 -0.017 0.000 1.116 327 R CB 0.512 30.797 30.300 -0.024 0.000 1.135 327 R HN 0.430 nan 8.270 nan 0.000 0.529 328 K N 0.832 121.233 120.400 0.003 0.000 2.397 328 K HA 0.151 4.480 4.320 0.015 0.000 0.202 328 K C -0.398 176.232 176.600 0.051 0.000 1.022 328 K CA 0.038 56.337 56.287 0.019 0.000 1.141 328 K CB 0.364 32.874 32.500 0.016 0.000 0.857 328 K HN 0.242 nan 8.250 nan 0.000 0.514 329 N N 1.455 120.184 118.700 0.049 0.000 2.569 329 N HA 0.339 5.087 4.740 0.015 0.000 0.254 329 N C -1.293 174.248 175.510 0.051 0.000 1.004 329 N CA -0.281 52.838 53.050 0.115 0.000 0.904 329 N CB 1.230 39.748 38.487 0.052 0.000 1.165 329 N HN -0.012 nan 8.380 nan 0.000 0.513 330 I N 1.465 122.132 120.570 0.162 0.000 2.509 330 I HA 0.404 4.582 4.170 0.015 0.000 0.293 330 I C -1.106 175.148 176.117 0.229 0.000 1.020 330 I CA -1.123 60.234 61.300 0.095 0.000 1.088 330 I CB 1.999 40.027 38.000 0.047 0.000 1.267 330 I HN 0.197 nan 8.210 nan 0.000 0.430 331 L N 7.316 128.593 121.223 0.090 0.000 2.316 331 L HA 0.522 4.871 4.340 0.015 0.000 0.280 331 L C -0.913 175.930 176.870 -0.046 0.000 1.006 331 L CA -0.193 54.718 54.840 0.118 0.000 0.836 331 L CB 1.001 43.090 42.059 0.049 0.000 1.221 331 L HN 0.422 nan 8.230 nan 0.000 0.418 332 L N 5.703 126.912 121.223 -0.024 0.000 2.349 332 L HA 0.537 4.886 4.340 0.015 0.000 0.275 332 L C -0.513 176.285 176.870 -0.120 0.000 1.115 332 L CA -0.705 54.089 54.840 -0.077 0.000 0.820 332 L CB 1.318 43.365 42.059 -0.019 0.000 1.135 332 L HN 0.313 nan 8.230 nan 0.000 0.445 333 V N 3.836 123.625 119.914 -0.208 0.000 2.398 333 V HA 0.254 4.383 4.120 0.015 0.000 0.282 333 V C -2.335 173.698 176.094 -0.101 0.000 1.014 333 V CA -1.526 60.650 62.300 -0.207 0.000 0.838 333 V CB 1.565 33.096 31.823 -0.487 0.000 1.018 333 V HN 0.592 nan 8.190 nan 0.000 0.432 334 P HA 0.181 nan 4.420 nan 0.000 0.264 334 P C 0.431 177.742 177.300 0.018 0.000 1.236 334 P CA 0.215 63.360 63.100 0.075 0.000 0.811 334 P CB 0.627 32.425 31.700 0.163 0.000 0.840 335 I N 3.469 124.008 120.570 -0.053 0.000 3.956 335 I HA 0.192 4.371 4.170 0.015 0.000 0.333 335 I C 1.206 177.288 176.117 -0.059 0.000 1.302 335 I CA 0.349 61.478 61.300 -0.285 0.000 1.122 335 I CB -0.051 37.798 38.000 -0.251 0.000 1.013 335 I HN 0.238 nan 8.210 nan 0.000 0.405 336 A N -0.755 122.164 122.820 0.166 0.000 2.571 336 A HA 0.410 4.739 4.320 0.015 0.000 0.274 336 A C -0.078 177.749 177.584 0.405 0.000 1.196 336 A CA -0.200 52.010 52.037 0.290 0.000 0.957 336 A CB -0.170 19.083 19.000 0.421 0.000 1.150 336 A HN 0.198 nan 8.150 nan 0.000 0.539 337 F N -0.817 119.231 119.950 0.163 0.000 2.613 337 F HA 0.409 4.945 4.527 0.016 0.000 0.310 337 F C 1.195 176.968 175.800 -0.045 0.000 1.085 337 F CA 0.191 58.201 58.000 0.017 0.000 0.945 337 F CB 1.985 40.949 39.000 -0.060 0.000 1.298 337 F HN -0.006 nan 8.300 nan 0.000 0.455 338 T N -1.476 112.851 114.554 -0.378 0.000 3.069 338 T HA 0.325 4.684 4.350 0.015 0.000 0.252 338 T C 0.178 174.703 174.700 -0.293 0.000 1.053 338 T CA 0.552 62.420 62.100 -0.387 0.000 0.964 338 T CB -0.305 68.297 68.868 -0.443 0.000 1.005 338 T HN 0.586 nan 8.240 nan 0.000 0.532 339 S N -0.299 115.384 115.700 -0.028 0.000 2.638 339 S HA 0.518 4.997 4.470 0.015 0.000 0.274 339 S C -1.726 172.964 174.600 0.150 0.000 1.157 339 S CA -0.995 57.177 58.200 -0.046 0.000 0.826 339 S CB 1.451 64.669 63.200 0.029 0.000 1.139 339 S HN 0.055 nan 8.310 nan 0.000 0.474 340 D N 1.461 121.906 120.400 0.075 0.000 2.399 340 D HA 0.473 5.121 4.640 0.015 0.000 0.241 340 D C 0.237 176.763 176.300 0.377 0.000 1.133 340 D CA 0.795 54.944 54.000 0.249 0.000 0.890 340 D CB 0.413 41.345 40.800 0.219 0.000 1.201 340 D HN 0.837 nan 8.370 nan 0.000 0.432 341 H N -1.989 117.098 119.070 0.030 0.000 2.863 341 H HA 0.176 4.742 4.556 0.015 0.000 0.274 341 H C 0.764 176.042 175.328 -0.082 0.000 1.457 341 H CA -0.886 55.139 56.048 -0.039 0.000 1.151 341 H CB 0.227 29.834 29.762 -0.258 0.000 1.844 341 H HN 0.188 nan 8.280 nan 0.000 0.562 342 I N 1.056 121.512 120.570 -0.190 0.000 2.185 342 I HA -0.271 3.908 4.170 0.015 0.000 0.246 342 I C 1.949 177.838 176.117 -0.379 0.000 1.088 342 I CA 1.854 62.946 61.300 -0.346 0.000 1.347 342 I CB -0.589 37.137 38.000 -0.456 0.000 1.041 342 I HN 0.717 nan 8.210 nan 0.000 0.415 343 E N -0.700 119.086 120.200 -0.690 0.000 2.118 343 E HA -0.249 4.110 4.350 0.015 0.000 0.195 343 E C 2.086 178.466 176.600 -0.367 0.000 0.992 343 E CA 2.083 58.144 56.400 -0.565 0.000 0.804 343 E CB -0.263 29.005 29.700 -0.720 0.000 0.741 343 E HN 0.750 nan 8.360 nan 0.000 0.458 344 T N -1.051 113.317 114.554 -0.311 0.000 2.953 344 T HA 0.048 4.407 4.350 0.015 0.000 0.247 344 T C 2.070 176.714 174.700 -0.094 0.000 1.029 344 T CA 0.116 62.150 62.100 -0.110 0.000 1.144 344 T CB -0.402 68.488 68.868 0.036 0.000 0.870 344 T HN 0.013 nan 8.240 nan 0.000 0.446 345 L N -1.010 120.175 121.223 -0.062 0.000 2.093 345 L HA 0.091 4.440 4.340 0.015 0.000 0.208 345 L C 2.570 179.410 176.870 -0.050 0.000 1.085 345 L CA 1.527 56.350 54.840 -0.028 0.000 0.755 345 L CB -0.469 41.605 42.059 0.024 0.000 0.904 345 L HN 0.272 nan 8.230 nan 0.000 0.435 346 Y N 0.046 120.211 120.300 -0.225 0.000 2.333 346 Y HA -0.018 4.541 4.550 0.015 0.000 0.287 346 Y C 2.583 178.295 175.900 -0.314 0.000 1.149 346 Y CA 0.884 58.832 58.100 -0.253 0.000 1.193 346 Y CB 0.027 38.301 38.460 -0.310 0.000 1.175 346 Y HN -0.023 nan 8.280 nan 0.000 0.518 347 E N 0.314 120.267 120.200 -0.411 0.000 2.012 347 E HA -0.214 4.145 4.350 0.015 0.000 0.197 347 E C 2.135 178.214 176.600 -0.868 0.000 1.007 347 E CA 2.016 57.976 56.400 -0.734 0.000 0.816 347 E CB -0.329 29.029 29.700 -0.570 0.000 0.762 347 E HN 0.478 nan 8.360 nan 0.000 0.451 348 L N 0.656 121.598 121.223 -0.469 0.000 2.044 348 L HA -0.172 4.177 4.340 0.015 0.000 0.205 348 L C 2.190 178.964 176.870 -0.160 0.000 1.075 348 L CA 0.982 55.692 54.840 -0.215 0.000 0.747 348 L CB -0.336 41.680 42.059 -0.073 0.000 0.903 348 L HN 0.085 nan 8.230 nan 0.000 0.435 349 D N -0.149 120.147 120.400 -0.174 0.000 2.149 349 D HA -0.055 4.594 4.640 0.015 0.000 0.201 349 D C 2.145 178.344 176.300 -0.169 0.000 0.972 349 D CA 1.217 55.139 54.000 -0.130 0.000 0.835 349 D CB 0.275 41.020 40.800 -0.092 0.000 0.966 349 D HN 0.310 nan 8.370 nan 0.000 0.476 350 I N 0.277 120.670 120.570 -0.296 0.000 3.098 350 I HA -0.050 4.128 4.170 0.015 0.000 0.241 350 I C 2.293 178.189 176.117 -0.368 0.000 1.081 350 I CA 0.200 61.302 61.300 -0.330 0.000 1.487 350 I CB -0.150 37.605 38.000 -0.408 0.000 1.366 350 I HN -0.090 nan 8.210 nan 0.000 0.463 351 E N 0.733 120.566 120.200 -0.612 0.000 2.268 351 E HA -0.192 4.166 4.350 0.015 0.000 0.195 351 E C 1.590 178.156 176.600 -0.056 0.000 0.995 351 E CA 1.349 57.512 56.400 -0.395 0.000 0.836 351 E CB -0.083 29.301 29.700 -0.526 0.000 0.763 351 E HN 0.440 nan 8.360 nan 0.000 0.491 352 Y N 1.260 121.435 120.300 -0.208 0.000 2.331 352 Y HA 0.242 4.801 4.550 0.014 0.000 0.282 352 Y C 2.522 178.355 175.900 -0.110 0.000 1.140 352 Y CA -0.043 57.974 58.100 -0.138 0.000 1.198 352 Y CB -0.570 37.816 38.460 -0.123 0.000 1.159 352 Y HN -0.025 nan 8.280 nan 0.000 0.512 353 S N 0.310 116.055 115.700 0.075 0.000 2.595 353 S HA -0.091 4.388 4.470 0.015 0.000 0.235 353 S C 1.472 176.058 174.600 -0.023 0.000 0.974 353 S CA 0.860 59.066 58.200 0.011 0.000 0.942 353 S CB -0.154 63.040 63.200 -0.010 0.000 0.766 353 S HN 0.473 nan 8.310 nan 0.000 0.536 354 Q N -0.654 119.124 119.800 -0.037 0.000 2.642 354 Q HA 0.156 4.505 4.340 0.015 0.000 0.202 354 Q C 2.025 178.003 176.000 -0.035 0.000 0.845 354 Q CA 0.347 56.122 55.803 -0.046 0.000 0.873 354 Q CB -0.024 28.672 28.738 -0.070 0.000 1.190 354 Q HN 0.317 nan 8.270 nan 0.000 0.642 355 V N 1.705 121.596 119.914 -0.039 0.000 2.239 355 V HA -0.219 3.910 4.120 0.015 0.000 0.242 355 V C 2.273 178.359 176.094 -0.014 0.000 1.038 355 V CA 1.574 63.858 62.300 -0.027 0.000 1.002 355 V CB -0.662 31.142 31.823 -0.032 0.000 0.641 355 V HN 0.291 nan 8.190 nan 0.000 0.449 356 L N 1.422 122.645 121.223 -0.000 0.000 2.051 356 L HA -0.164 4.185 4.340 0.015 0.000 0.214 356 L C 1.993 178.850 176.870 -0.021 0.000 1.076 356 L CA 2.399 57.232 54.840 -0.011 0.000 0.758 356 L CB -0.886 41.164 42.059 -0.015 0.000 0.890 356 L HN 0.285 nan 8.230 nan 0.000 0.433 357 A N -1.413 121.398 122.820 -0.015 0.000 2.324 357 A HA 0.045 4.374 4.320 0.015 0.000 0.240 357 A C 1.444 179.018 177.584 -0.017 0.000 1.347 357 A CA 0.299 52.326 52.037 -0.017 0.000 1.036 357 A CB -0.620 18.372 19.000 -0.014 0.000 0.917 357 A HN 0.367 nan 8.150 nan 0.000 0.519 358 K N -0.447 119.943 120.400 -0.018 0.000 2.477 358 K HA 0.069 4.398 4.320 0.015 0.000 0.208 358 K C 1.003 177.594 176.600 -0.015 0.000 1.117 358 K CA 0.895 57.172 56.287 -0.016 0.000 1.039 358 K CB 0.657 33.147 32.500 -0.017 0.000 0.937 358 K HN 0.881 nan 8.250 nan 0.000 0.570 359 E N -0.583 119.607 120.200 -0.017 0.000 2.256 359 E HA -0.004 4.355 4.350 0.015 0.000 0.198 359 E C 0.496 177.086 176.600 -0.016 0.000 0.908 359 E CA 0.173 56.563 56.400 -0.017 0.000 0.915 359 E CB 0.105 29.794 29.700 -0.019 0.000 0.890 359 E HN 0.101 nan 8.360 nan 0.000 0.484 360 C N 2.028 121.317 119.300 -0.019 0.000 2.566 360 C HA 0.767 5.236 4.460 0.015 0.000 0.300 360 C C 0.992 175.973 174.990 -0.014 0.000 1.147 360 C CA -0.779 58.229 59.018 -0.017 0.000 1.644 360 C CB -0.645 27.082 27.740 -0.022 0.000 1.691 360 C HN 0.374 nan 8.230 nan 0.000 0.440 361 G N 2.792 111.586 108.800 -0.011 0.000 2.775 361 G HA2 0.249 4.218 3.960 0.015 0.000 0.298 361 G HA3 0.249 4.218 3.960 0.015 0.000 0.298 361 G C 0.162 175.059 174.900 -0.005 0.000 0.415 361 G CA 0.954 46.049 45.100 -0.008 0.000 1.178 361 G HN 1.863 nan 8.290 nan 0.000 0.205 362 V N 0.302 120.214 119.914 -0.004 0.000 2.716 362 V HA 0.543 4.672 4.120 0.015 0.000 0.304 362 V C 0.814 176.914 176.094 0.010 0.000 1.053 362 V CA -0.501 61.801 62.300 0.005 0.000 0.984 362 V CB 1.897 33.723 31.823 0.005 0.000 1.021 362 V HN 0.736 nan 8.190 nan 0.000 0.467 363 E N 2.828 123.043 120.200 0.026 0.000 2.057 363 E HA 0.134 4.493 4.350 0.015 0.000 0.190 363 E C -0.303 176.319 176.600 0.038 0.000 0.969 363 E CA 0.972 57.391 56.400 0.031 0.000 0.812 363 E CB 0.166 29.892 29.700 0.043 0.000 0.777 363 E HN 0.878 nan 8.360 nan 0.000 0.455 364 N N 0.156 118.904 118.700 0.080 0.000 2.478 364 N HA 0.375 5.124 4.740 0.015 0.000 0.291 364 N C -1.559 174.026 175.510 0.125 0.000 1.090 364 N CA -0.233 52.857 53.050 0.067 0.000 0.911 364 N CB 2.648 41.208 38.487 0.122 0.000 1.546 364 N HN -0.001 nan 8.380 nan 0.000 0.500 365 I N 1.700 122.273 120.570 0.005 0.000 2.478 365 I HA 0.524 4.703 4.170 0.015 0.000 0.287 365 I C -1.131 174.950 176.117 -0.060 0.000 1.042 365 I CA -0.434 60.890 61.300 0.040 0.000 1.067 365 I CB 0.693 38.709 38.000 0.028 0.000 1.233 365 I HN 0.423 nan 8.210 nan 0.000 0.431 366 R N 5.668 126.148 120.500 -0.034 0.000 2.912 366 R HA 0.643 4.992 4.340 0.015 0.000 0.262 366 R C -1.066 175.240 176.300 0.010 0.000 1.057 366 R CA -1.110 54.933 56.100 -0.096 0.000 0.981 366 R CB 2.305 32.427 30.300 -0.296 0.000 1.201 366 R HN 0.517 nan 8.270 nan 0.000 0.484 367 R N 0.566 121.064 120.500 -0.004 0.000 2.513 367 R HA 0.497 4.846 4.340 0.015 0.000 0.301 367 R C -1.042 175.270 176.300 0.020 0.000 0.968 367 R CA -0.425 55.680 56.100 0.009 0.000 0.872 367 R CB 1.872 32.172 30.300 0.001 0.000 1.177 367 R HN 0.794 nan 8.270 nan 0.000 0.444 368 A N 3.150 125.985 122.820 0.025 0.000 2.483 368 A HA 0.039 4.368 4.320 0.015 0.000 0.238 368 A C 0.016 177.637 177.584 0.062 0.000 1.070 368 A CA -0.076 51.989 52.037 0.047 0.000 0.770 368 A CB 0.245 19.286 19.000 0.068 0.000 1.008 368 A HN 0.878 nan 8.150 nan 0.000 0.497 369 E N 2.053 122.271 120.200 0.030 0.000 2.384 369 E HA 0.202 4.561 4.350 0.015 0.000 0.266 369 E C -0.157 176.546 176.600 0.173 0.000 1.012 369 E CA -0.196 56.209 56.400 0.008 0.000 0.901 369 E CB 0.422 30.000 29.700 -0.204 0.000 0.967 369 E HN 0.635 nan 8.360 nan 0.000 0.435 370 S N 3.952 119.686 115.700 0.056 0.000 2.584 370 S HA 0.029 4.508 4.470 0.015 0.000 0.270 370 S C 1.535 176.094 174.600 -0.067 0.000 1.346 370 S CA -0.577 57.627 58.200 0.007 0.000 1.018 370 S CB 0.593 63.751 63.200 -0.070 0.000 0.899 370 S HN 0.530 nan 8.310 nan 0.000 0.542 371 L N 1.579 122.633 121.223 -0.282 0.000 2.042 371 L HA -0.225 4.124 4.340 0.015 0.000 0.210 371 L C 1.504 178.156 176.870 -0.364 0.000 1.076 371 L CA 0.883 55.433 54.840 -0.483 0.000 0.749 371 L CB -1.052 40.377 42.059 -1.050 0.000 0.893 371 L HN 0.644 nan 8.230 nan 0.000 0.432 372 N N 0.056 118.443 118.700 -0.522 0.000 1.238 372 N HA -0.280 4.469 4.740 0.015 0.000 0.139 372 N C 1.150 176.480 175.510 -0.300 0.000 0.512 372 N CA 2.272 54.813 53.050 -0.849 0.000 1.011 372 N CB -1.503 35.918 38.487 -1.777 0.000 1.386 372 N HN 0.409 nan 8.380 nan 0.000 0.471 373 G N 0.922 109.570 108.800 -0.253 0.000 3.284 373 G HA2 0.065 4.034 3.960 0.015 0.000 0.236 373 G HA3 0.065 4.034 3.960 0.015 0.000 0.236 373 G C 0.302 175.277 174.900 0.124 0.000 1.158 373 G CA 0.106 45.314 45.100 0.180 0.000 0.774 373 G HN 0.650 nan 8.290 nan 0.000 0.545 374 N N 1.108 119.854 118.700 0.077 0.000 2.414 374 N HA 0.061 4.810 4.740 0.015 0.000 0.268 374 N C -1.214 174.362 175.510 0.110 0.000 1.286 374 N CA -1.049 52.064 53.050 0.104 0.000 0.896 374 N CB 1.414 39.958 38.487 0.094 0.000 1.093 374 N HN -0.101 nan 8.380 nan 0.000 0.480 375 P HA -0.183 nan 4.420 nan 0.000 0.217 375 P C 1.216 178.540 177.300 0.039 0.000 1.148 375 P CA 0.632 63.764 63.100 0.052 0.000 0.828 375 P CB 0.181 31.907 31.700 0.043 0.000 0.783 376 L N -1.959 119.297 121.223 0.054 0.000 2.291 376 L HA -0.008 4.340 4.340 0.015 0.000 0.214 376 L C 2.002 178.912 176.870 0.068 0.000 1.120 376 L CA 1.349 56.215 54.840 0.044 0.000 0.799 376 L CB -1.121 40.961 42.059 0.039 0.000 0.925 376 L HN -0.090 nan 8.230 nan 0.000 0.446 377 F N -1.343 118.546 119.950 -0.102 0.000 2.293 377 F HA -0.133 4.403 4.527 0.015 0.000 0.297 377 F C 2.287 178.013 175.800 -0.124 0.000 1.089 377 F CA 0.964 58.883 58.000 -0.135 0.000 1.377 377 F CB 0.143 39.041 39.000 -0.169 0.000 1.051 377 F HN 0.021 nan 8.300 nan 0.000 0.511 378 S N 0.451 116.034 115.700 -0.196 0.000 2.383 378 S HA -0.209 4.270 4.470 0.015 0.000 0.227 378 S C 1.903 176.355 174.600 -0.248 0.000 1.026 378 S CA 1.284 59.312 58.200 -0.287 0.000 0.981 378 S CB -0.289 62.827 63.200 -0.141 0.000 0.818 378 S HN 0.365 nan 8.310 nan 0.000 0.472 379 K N 1.284 121.596 120.400 -0.147 0.000 2.148 379 K HA 0.022 4.350 4.320 0.015 0.000 0.204 379 K C 2.132 178.652 176.600 -0.134 0.000 1.050 379 K CA 0.989 57.211 56.287 -0.107 0.000 0.942 379 K CB -0.258 32.218 32.500 -0.040 0.000 0.724 379 K HN 0.291 nan 8.250 nan 0.000 0.446 380 A N 1.394 124.111 122.820 -0.172 0.000 1.873 380 A HA -0.094 4.235 4.320 0.015 0.000 0.215 380 A C 2.076 179.386 177.584 -0.456 0.000 1.186 380 A CA 1.111 53.014 52.037 -0.223 0.000 0.616 380 A CB -0.575 18.368 19.000 -0.095 0.000 0.823 380 A HN 0.287 nan 8.150 nan 0.000 0.442 381 L N -0.688 120.218 121.223 -0.528 0.000 2.012 381 L HA -0.230 4.119 4.340 0.015 0.000 0.210 381 L C 3.127 179.832 176.870 -0.274 0.000 1.073 381 L CA 1.269 55.842 54.840 -0.445 0.000 0.748 381 L CB -0.674 41.080 42.059 -0.509 0.000 0.891 381 L HN 0.443 nan 8.230 nan 0.000 0.431 382 A N -0.063 122.613 122.820 -0.239 0.000 1.902 382 A HA -0.300 4.029 4.320 0.015 0.000 0.217 382 A C 1.958 179.461 177.584 -0.134 0.000 1.181 382 A CA 2.194 54.122 52.037 -0.183 0.000 0.623 382 A CB -0.704 18.194 19.000 -0.171 0.000 0.818 382 A HN 0.486 nan 8.150 nan 0.000 0.443 383 D N -0.524 119.810 120.400 -0.110 0.000 2.144 383 D HA -0.103 4.545 4.640 0.015 0.000 0.199 383 D C 1.823 178.111 176.300 -0.020 0.000 0.984 383 D CA 1.088 55.100 54.000 0.021 0.000 0.834 383 D CB -0.146 40.728 40.800 0.123 0.000 0.955 383 D HN 0.418 nan 8.370 nan 0.000 0.465 384 L N -0.413 120.651 121.223 -0.264 0.000 2.017 384 L HA -0.139 4.210 4.340 0.015 0.000 0.208 384 L C 2.513 179.178 176.870 -0.343 0.000 1.073 384 L CA 0.652 55.267 54.840 -0.375 0.000 0.745 384 L CB -0.272 41.346 42.059 -0.735 0.000 0.894 384 L HN 0.058 nan 8.230 nan 0.000 0.432 385 V N -0.899 118.775 119.914 -0.401 0.000 2.343 385 V HA -0.329 3.800 4.120 0.015 0.000 0.247 385 V C 2.442 178.516 176.094 -0.034 0.000 1.051 385 V CA 2.063 64.192 62.300 -0.286 0.000 1.036 385 V CB -0.770 30.904 31.823 -0.249 0.000 0.654 385 V HN 0.508 nan 8.190 nan 0.000 0.451 386 H N 0.814 119.811 119.070 -0.122 0.000 2.321 386 H HA -0.128 4.436 4.556 0.015 0.000 0.300 386 H C 2.434 177.745 175.328 -0.028 0.000 1.087 386 H CA 2.047 58.056 56.048 -0.064 0.000 1.319 386 H CB -0.315 29.408 29.762 -0.065 0.000 1.379 386 H HN 0.358 nan 8.280 nan 0.000 0.501 387 S N -0.847 114.806 115.700 -0.079 0.000 2.382 387 S HA -0.204 4.275 4.470 0.015 0.000 0.228 387 S C 1.960 176.517 174.600 -0.072 0.000 1.027 387 S CA 1.369 59.501 58.200 -0.114 0.000 0.991 387 S CB -0.491 62.712 63.200 0.006 0.000 0.823 387 S HN 0.691 nan 8.310 nan 0.000 0.469 388 H N 1.545 120.536 119.070 -0.132 0.000 2.319 388 H HA 0.031 4.596 4.556 0.015 0.000 0.299 388 H C 1.814 177.091 175.328 -0.084 0.000 1.092 388 H CA 1.763 57.743 56.048 -0.114 0.000 1.302 388 H CB -0.410 29.249 29.762 -0.172 0.000 1.373 388 H HN 0.352 nan 8.280 nan 0.000 0.497 389 I N 0.281 120.769 120.570 -0.136 0.000 2.179 389 I HA -0.279 3.900 4.170 0.015 0.000 0.242 389 I C 2.348 178.367 176.117 -0.164 0.000 1.088 389 I CA 1.531 62.740 61.300 -0.151 0.000 1.357 389 I CB -0.392 37.609 38.000 0.001 0.000 1.051 389 I HN 0.420 nan 8.210 nan 0.000 0.409 390 Q N 0.215 119.905 119.800 -0.182 0.000 2.291 390 Q HA -0.158 4.191 4.340 0.015 0.000 0.206 390 Q C 2.234 178.152 176.000 -0.137 0.000 0.976 390 Q CA 1.749 57.447 55.803 -0.174 0.000 0.875 390 Q CB -0.113 28.470 28.738 -0.259 0.000 0.927 390 Q HN 0.607 nan 8.270 nan 0.000 0.450 391 S N -0.346 115.266 115.700 -0.147 0.000 2.503 391 S HA -0.004 4.475 4.470 0.015 0.000 0.217 391 S C 0.804 175.333 174.600 -0.119 0.000 0.999 391 S CA 0.088 58.221 58.200 -0.111 0.000 0.914 391 S CB 0.229 63.379 63.200 -0.083 0.000 0.782 391 S HN 0.317 nan 8.310 nan 0.000 0.520 392 N N 0.997 119.594 118.700 -0.172 0.000 2.863 392 N HA -0.152 4.597 4.740 0.015 0.000 0.245 392 N C -0.587 174.841 175.510 -0.136 0.000 1.001 392 N CA 1.091 54.052 53.050 -0.148 0.000 0.901 392 N CB -1.397 37.040 38.487 -0.084 0.000 1.124 392 N HN 0.702 nan 8.380 nan 0.000 0.582 393 E N 0.249 120.353 120.200 -0.160 0.000 2.398 393 E HA 0.104 4.463 4.350 0.015 0.000 0.263 393 E C 1.337 177.935 176.600 -0.003 0.000 1.046 393 E CA -0.083 56.285 56.400 -0.053 0.000 0.908 393 E CB 0.662 30.372 29.700 0.017 0.000 0.963 393 E HN 0.207 nan 8.360 nan 0.000 0.431 394 L N 1.697 122.980 121.223 0.099 0.000 2.463 394 L HA 0.147 4.496 4.340 0.015 0.000 0.219 394 L C 0.667 177.690 176.870 0.255 0.000 1.088 394 L CA 0.087 55.045 54.840 0.197 0.000 0.849 394 L CB 0.194 42.352 42.059 0.166 0.000 1.012 394 L HN 0.662 nan 8.230 nan 0.000 0.468 395 C N -3.961 115.446 119.300 0.178 0.000 3.216 395 C HA 0.471 4.940 4.460 0.015 0.000 0.346 395 C C 0.260 175.300 174.990 0.082 0.000 1.384 395 C CA -1.142 57.941 59.018 0.109 0.000 1.208 395 C CB 0.817 28.598 27.740 0.068 0.000 1.483 395 C HN 0.230 nan 8.230 nan 0.000 0.453 396 S N 0.641 116.370 115.700 0.048 0.000 2.600 396 S HA 0.323 4.802 4.470 0.015 0.000 0.265 396 S C 0.816 175.427 174.600 0.018 0.000 1.325 396 S CA 0.519 58.743 58.200 0.040 0.000 1.002 396 S CB 0.985 64.203 63.200 0.031 0.000 0.921 396 S HN 1.151 nan 8.310 nan 0.000 0.554 397 K N 0.389 120.800 120.400 0.018 0.000 2.148 397 K HA -0.027 4.302 4.320 0.015 0.000 0.204 397 K C 2.141 178.732 176.600 -0.015 0.000 1.050 397 K CA 1.330 57.622 56.287 0.009 0.000 0.942 397 K CB -0.393 32.115 32.500 0.014 0.000 0.724 397 K HN 0.579 nan 8.250 nan 0.000 0.446 398 Q N 0.049 119.830 119.800 -0.032 0.000 2.170 398 Q HA -0.126 4.223 4.340 0.015 0.000 0.203 398 Q C 1.874 177.793 176.000 -0.135 0.000 0.976 398 Q CA 0.990 56.748 55.803 -0.075 0.000 0.858 398 Q CB -0.263 28.422 28.738 -0.089 0.000 0.907 398 Q HN 0.289 nan 8.270 nan 0.000 0.433 399 L N 0.941 122.080 121.223 -0.140 0.000 2.376 399 L HA -0.076 4.273 4.340 0.015 0.000 0.219 399 L C 1.963 178.798 176.870 -0.058 0.000 1.133 399 L CA 1.595 56.341 54.840 -0.157 0.000 0.816 399 L CB -0.419 41.571 42.059 -0.114 0.000 0.933 399 L HN 0.250 nan 8.230 nan 0.000 0.449 400 T N -3.021 111.516 114.554 -0.028 0.000 3.160 400 T HA 0.052 4.411 4.350 0.015 0.000 0.257 400 T C 0.386 175.080 174.700 -0.009 0.000 1.147 400 T CA -0.019 62.080 62.100 -0.002 0.000 1.064 400 T CB -0.290 68.583 68.868 0.008 0.000 0.949 400 T HN 0.054 nan 8.240 nan 0.000 0.526 401 L N 1.537 122.743 121.223 -0.029 0.000 2.372 401 L HA 0.627 4.976 4.340 0.015 0.000 0.273 401 L C -0.516 176.340 176.870 -0.024 0.000 0.989 401 L CA -0.574 54.253 54.840 -0.021 0.000 0.841 401 L CB 1.847 43.894 42.059 -0.020 0.000 1.225 401 L HN 0.018 nan 8.230 nan 0.000 0.414 402 S N 2.368 118.065 115.700 -0.004 0.000 2.645 402 S HA 0.356 4.835 4.470 0.015 0.000 0.266 402 S C -0.114 174.496 174.600 0.016 0.000 1.258 402 S CA -0.565 57.642 58.200 0.011 0.000 0.990 402 S CB 0.663 63.874 63.200 0.018 0.000 0.967 402 S HN 0.790 nan 8.310 nan 0.000 0.556 403 C N 3.157 122.476 119.300 0.031 0.000 2.563 403 C HA 0.082 4.551 4.460 0.015 0.000 0.411 403 C C -0.769 174.231 174.990 0.016 0.000 1.386 403 C CA -0.791 58.244 59.018 0.028 0.000 1.703 403 C CB -0.643 27.116 27.740 0.033 0.000 2.596 403 C HN 0.705 nan 8.230 nan 0.000 0.605 404 P HA -0.092 nan 4.420 nan 0.000 0.217 404 P C 0.687 177.989 177.300 0.005 0.000 1.148 404 P CA 1.447 64.552 63.100 0.007 0.000 0.828 404 P CB 0.080 31.784 31.700 0.006 0.000 0.783 405 L N -2.170 119.055 121.223 0.004 0.000 3.066 405 L HA 0.207 4.556 4.340 0.015 0.000 0.265 405 L C 0.479 177.349 176.870 -0.000 0.000 1.232 405 L CA -0.740 54.100 54.840 -0.001 0.000 1.031 405 L CB -0.113 41.943 42.059 -0.006 0.000 1.379 405 L HN -0.039 nan 8.230 nan 0.000 0.563 406 C N 1.425 120.729 119.300 0.006 0.000 2.596 406 C HA 0.117 4.585 4.460 0.015 0.000 0.414 406 C C 1.790 176.783 174.990 0.005 0.000 1.396 406 C CA 0.107 59.130 59.018 0.008 0.000 1.698 406 C CB 0.187 27.936 27.740 0.016 0.000 2.572 406 C HN 0.446 nan 8.230 nan 0.000 0.604 407 V N 3.507 123.423 119.914 0.003 0.000 3.159 407 V HA 0.347 4.476 4.120 0.015 0.000 0.333 407 V C 0.333 176.430 176.094 0.006 0.000 1.424 407 V CA -0.002 62.299 62.300 0.002 0.000 1.125 407 V CB -0.819 31.002 31.823 -0.003 0.000 1.075 407 V HN 0.856 nan 8.190 nan 0.000 0.482 408 N N 2.113 120.818 118.700 0.010 0.000 2.444 408 N HA 0.468 5.217 4.740 0.015 0.000 0.262 408 N C -1.891 173.628 175.510 0.015 0.000 0.974 408 N CA -1.889 51.170 53.050 0.015 0.000 0.933 408 N CB 2.315 40.813 38.487 0.019 0.000 1.137 408 N HN 0.048 nan 8.380 nan 0.000 0.498 409 P HA -0.121 nan 4.420 nan 0.000 0.219 409 P C 1.403 178.706 177.300 0.005 0.000 1.146 409 P CA 0.480 63.588 63.100 0.014 0.000 0.808 409 P CB 0.547 32.260 31.700 0.022 0.000 0.779 410 V N -0.981 118.944 119.914 0.019 0.000 2.515 410 V HA -0.246 3.883 4.120 0.015 0.000 0.250 410 V C 2.072 178.132 176.094 -0.056 0.000 1.058 410 V CA 1.763 64.066 62.300 0.005 0.000 1.064 410 V CB -1.122 30.747 31.823 0.077 0.000 0.675 410 V HN 0.199 nan 8.190 nan 0.000 0.461 411 C N -0.184 119.110 119.300 -0.009 0.000 2.398 411 C HA -0.199 4.269 4.460 0.015 0.000 0.276 411 C C 2.799 177.777 174.990 -0.021 0.000 1.222 411 C CA 1.842 60.865 59.018 0.008 0.000 1.746 411 C CB -1.359 26.400 27.740 0.031 0.000 2.039 411 C HN 0.610 nan 8.230 nan 0.000 0.470 412 R N 0.714 121.192 120.500 -0.037 0.000 2.096 412 R HA -0.126 4.223 4.340 0.015 0.000 0.235 412 R C 2.110 178.353 176.300 -0.096 0.000 1.127 412 R CA 1.498 57.573 56.100 -0.041 0.000 0.968 412 R CB -0.222 30.061 30.300 -0.028 0.000 0.861 412 R HN 0.657 nan 8.270 nan 0.000 0.440 413 E N -0.912 119.164 120.200 -0.206 0.000 2.107 413 E HA -0.101 4.258 4.350 0.015 0.000 0.191 413 E C 1.821 178.077 176.600 -0.573 0.000 0.982 413 E CA 1.519 57.667 56.400 -0.420 0.000 0.809 413 E CB 0.011 29.333 29.700 -0.629 0.000 0.756 413 E HN 0.329 nan 8.360 nan 0.000 0.459 414 T N 2.007 116.284 114.554 -0.461 0.000 2.737 414 T HA -0.187 4.171 4.350 0.015 0.000 0.265 414 T C 1.919 176.714 174.700 0.159 0.000 1.038 414 T CA 1.797 63.795 62.100 -0.169 0.000 1.144 414 T CB -0.172 68.710 68.868 0.022 0.000 0.866 414 T HN 0.279 nan 8.240 nan 0.000 0.434 415 K N 1.192 121.662 120.400 0.117 0.000 2.097 415 K HA -0.011 4.318 4.320 0.015 0.000 0.206 415 K C 2.377 179.080 176.600 0.170 0.000 1.049 415 K CA 1.664 58.062 56.287 0.185 0.000 0.933 415 K CB -0.370 32.184 32.500 0.090 0.000 0.717 415 K HN 0.086 nan 8.250 nan 0.000 0.442 416 S N 0.635 116.376 115.700 0.070 0.000 2.382 416 S HA -0.105 4.374 4.470 0.015 0.000 0.228 416 S C 1.454 176.083 174.600 0.047 0.000 1.027 416 S CA 1.126 59.351 58.200 0.042 0.000 0.991 416 S CB -0.492 62.707 63.200 -0.002 0.000 0.823 416 S HN 0.430 nan 8.310 nan 0.000 0.469 417 F N 1.395 121.283 119.950 -0.103 0.000 2.120 417 F HA -0.165 4.371 4.527 0.015 0.000 0.300 417 F C 1.582 177.221 175.800 -0.268 0.000 1.095 417 F CA 1.497 59.381 58.000 -0.194 0.000 1.249 417 F CB -0.313 38.526 39.000 -0.268 0.000 0.995 417 F HN 0.171 nan 8.300 nan 0.000 0.480 418 F N -0.132 119.901 119.950 0.140 0.000 2.219 418 F HA -0.065 4.471 4.527 0.014 0.000 0.294 418 F C 2.739 178.551 175.800 0.020 0.000 1.086 418 F CA 1.383 59.434 58.000 0.085 0.000 1.330 418 F CB -1.119 37.998 39.000 0.195 0.000 1.047 418 F HN -0.018 nan 8.300 nan 0.000 0.495 419 T N -3.549 111.119 114.554 0.189 0.000 2.962 419 T HA -0.090 4.269 4.350 0.015 0.000 0.270 419 T C 1.661 176.378 174.700 0.029 0.000 1.088 419 T CA 1.390 63.551 62.100 0.103 0.000 1.127 419 T CB -0.490 68.425 68.868 0.079 0.000 0.883 419 T HN 0.076 nan 8.240 nan 0.000 0.493 420 S N 0.960 116.644 115.700 -0.028 0.000 2.575 420 S HA 0.177 4.656 4.470 0.015 0.000 0.215 420 S C 0.628 175.160 174.600 -0.115 0.000 0.966 420 S CA -0.379 57.780 58.200 -0.069 0.000 0.911 420 S CB -0.104 63.047 63.200 -0.081 0.000 0.780 420 S HN 0.485 nan 8.310 nan 0.000 0.514 421 Q N 2.074 121.795 119.800 -0.132 0.000 2.349 421 Q HA 0.046 4.394 4.340 0.015 0.000 0.287 421 Q C 0.318 176.277 176.000 -0.068 0.000 1.044 421 Q CA 0.323 56.043 55.803 -0.138 0.000 0.918 421 Q CB 0.259 28.955 28.738 -0.071 0.000 1.242 421 Q HN 0.494 nan 8.270 nan 0.000 0.405 422 Q N 2.023 121.782 119.800 -0.070 0.000 2.395 422 Q HA 0.112 4.461 4.340 0.015 0.000 0.271 422 Q C -0.365 175.619 176.000 -0.027 0.000 1.026 422 Q CA -0.338 55.439 55.803 -0.044 0.000 0.900 422 Q CB 0.427 29.138 28.738 -0.044 0.000 1.266 422 Q HN 0.436 nan 8.270 nan 0.000 0.430 423 L N 0.000 121.209 121.223 -0.023 0.000 2.949 423 L HA 0.000 4.349 4.340 0.015 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