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 1o7t_1_B DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 I N -2.720 117.826 120.570 -0.039 0.000 3.239 2 I HA 0.823 4.993 4.170 0.000 0.000 0.314 2 I C -0.701 175.363 176.117 -0.087 0.000 1.126 2 I CA -0.770 60.489 61.300 -0.068 0.000 0.973 2 I CB 2.690 40.624 38.000 -0.110 0.000 1.252 2 I HN -0.045 nan 8.210 nan 0.000 0.463 3 T N 2.141 116.648 114.554 -0.078 0.000 2.824 3 T HA 0.615 4.965 4.350 0.000 0.000 0.282 3 T C -0.693 173.980 174.700 -0.045 0.000 0.993 3 T CA -0.425 61.655 62.100 -0.033 0.000 0.967 3 T CB 1.864 70.749 68.868 0.028 0.000 0.960 3 T HN 0.414 nan 8.240 nan 0.000 0.441 4 V N 4.003 123.921 119.914 0.007 0.000 2.487 4 V HA 0.337 4.458 4.120 0.000 0.000 0.298 4 V C -1.046 175.248 176.094 0.335 0.000 1.028 4 V CA -1.030 61.318 62.300 0.080 0.000 0.860 4 V CB 1.283 33.068 31.823 -0.063 0.000 0.991 4 V HN 0.751 nan 8.190 nan 0.000 0.427 5 Y N 3.424 123.833 120.300 0.182 0.000 2.613 5 Y HA 0.237 4.787 4.550 0.000 0.000 0.354 5 Y C 0.811 176.903 175.900 0.321 0.000 1.063 5 Y CA -1.063 57.165 58.100 0.213 0.000 1.384 5 Y CB -0.030 38.541 38.460 0.185 0.000 1.199 5 Y HN 0.711 nan 8.280 nan 0.000 0.517 6 N N 1.641 120.556 118.700 0.359 0.000 2.399 6 N HA 0.160 4.900 4.740 0.000 0.000 0.259 6 N C 1.085 176.711 175.510 0.193 0.000 1.160 6 N CA 0.350 53.583 53.050 0.304 0.000 0.946 6 N CB 0.818 39.451 38.487 0.242 0.000 1.156 6 N HN 0.737 nan 8.380 nan 0.000 0.489 7 G N 2.513 111.391 108.800 0.129 0.000 2.510 7 G HA2 -0.103 3.857 3.960 0.000 0.000 0.212 7 G HA3 -0.103 3.857 3.960 0.000 0.000 0.212 7 G C 0.672 175.537 174.900 -0.058 0.000 1.151 7 G CA 0.052 45.182 45.100 0.049 0.000 0.817 7 G HN 0.527 nan 8.290 nan 0.000 0.534 8 Q N -0.074 119.601 119.800 -0.208 0.000 2.967 8 Q HA -0.022 4.318 4.340 0.000 0.000 0.201 8 Q C -0.259 175.733 176.000 -0.015 0.000 1.148 8 Q CA -0.175 55.491 55.803 -0.228 0.000 1.177 8 Q CB 0.161 28.586 28.738 -0.521 0.000 1.323 8 Q HN 0.431 nan 8.270 nan 0.000 0.676 9 H N 0.747 119.758 119.070 -0.098 0.000 2.764 9 H HA 0.043 4.599 4.556 0.000 0.000 0.341 9 H C 0.875 176.214 175.328 0.018 0.000 1.072 9 H CA 0.850 56.870 56.048 -0.047 0.000 1.444 9 H CB 0.683 30.394 29.762 -0.086 0.000 1.458 9 H HN 0.463 nan 8.280 nan 0.000 0.572 10 K N 2.773 122.908 120.400 -0.441 0.000 2.020 10 K HA -0.199 4.122 4.320 0.000 0.000 0.212 10 K C 1.731 178.177 176.600 -0.256 0.000 1.050 10 K CA 1.840 57.952 56.287 -0.292 0.000 0.929 10 K CB 0.123 32.460 32.500 -0.273 0.000 0.714 10 K HN 0.683 nan 8.250 nan 0.000 0.443 11 E N 0.526 120.445 120.200 -0.469 0.000 2.049 11 E HA -0.233 4.117 4.350 0.000 0.000 0.198 11 E C 2.090 178.700 176.600 0.017 0.000 1.007 11 E CA 1.517 57.840 56.400 -0.129 0.000 0.809 11 E CB -0.481 29.228 29.700 0.015 0.000 0.749 11 E HN 0.353 nan 8.360 nan 0.000 0.450 12 A N 1.851 124.715 122.820 0.073 0.000 1.851 12 A HA -0.158 4.163 4.320 0.000 0.000 0.216 12 A C 2.513 180.203 177.584 0.176 0.000 1.195 12 A CA 2.776 54.895 52.037 0.137 0.000 0.622 12 A CB -0.985 18.101 19.000 0.144 0.000 0.831 12 A HN 0.300 nan 8.150 nan 0.000 0.444 13 A N -1.230 121.705 122.820 0.191 0.000 1.869 13 A HA -0.283 4.037 4.320 0.000 0.000 0.218 13 A C 2.140 179.821 177.584 0.163 0.000 1.203 13 A CA 2.042 54.231 52.037 0.254 0.000 0.638 13 A CB -0.720 18.408 19.000 0.214 0.000 0.831 13 A HN 0.539 nan 8.150 nan 0.000 0.450 14 Q N -0.776 119.079 119.800 0.092 0.000 2.096 14 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 14 Q C 2.481 178.541 176.000 0.100 0.000 0.982 14 Q CA 1.788 57.635 55.803 0.075 0.000 0.850 14 Q CB -0.817 27.942 28.738 0.035 0.000 0.901 14 Q HN 0.689 nan 8.270 nan 0.000 0.422 15 A N 0.238 123.123 122.820 0.107 0.000 1.902 15 A HA -0.129 4.191 4.320 0.000 0.000 0.217 15 A C 2.304 179.988 177.584 0.168 0.000 1.181 15 A CA 1.671 53.781 52.037 0.121 0.000 0.623 15 A CB -0.790 18.278 19.000 0.114 0.000 0.818 15 A HN 0.250 nan 8.150 nan 0.000 0.443 16 V N -0.632 119.399 119.914 0.195 0.000 2.719 16 V HA -0.005 4.115 4.120 0.000 0.000 0.252 16 V C 2.660 178.958 176.094 0.339 0.000 1.065 16 V CA 1.839 64.302 62.300 0.270 0.000 1.086 16 V CB -0.412 31.520 31.823 0.182 0.000 0.700 16 V HN 0.587 nan 8.190 nan 0.000 0.467 17 A N -0.473 122.502 122.820 0.257 0.000 1.872 17 A HA -0.157 4.163 4.320 0.000 0.000 0.214 17 A C 1.926 179.630 177.584 0.200 0.000 1.187 17 A CA 1.692 53.872 52.037 0.238 0.000 0.614 17 A CB -0.654 18.417 19.000 0.117 0.000 0.826 17 A HN 0.553 nan 8.150 nan 0.000 0.442 18 D N 0.300 120.787 120.400 0.145 0.000 2.144 18 D HA -0.062 4.579 4.640 0.000 0.000 0.199 18 D C 2.146 178.507 176.300 0.101 0.000 0.984 18 D CA 1.466 55.525 54.000 0.099 0.000 0.834 18 D CB -0.348 40.499 40.800 0.080 0.000 0.955 18 D HN 0.424 nan 8.370 nan 0.000 0.465 19 A N 0.193 123.111 122.820 0.163 0.000 1.898 19 A HA -0.142 4.178 4.320 0.000 0.000 0.216 19 A C 2.066 179.687 177.584 0.063 0.000 1.181 19 A CA 0.791 52.941 52.037 0.187 0.000 0.620 19 A CB -0.894 18.320 19.000 0.358 0.000 0.819 19 A HN 0.229 nan 8.150 nan 0.000 0.442 20 F N 0.808 120.609 119.950 -0.248 0.000 2.102 20 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 20 F C 2.595 178.213 175.800 -0.304 0.000 1.105 20 F CA 2.197 59.817 58.000 -0.632 0.000 1.239 20 F CB -0.761 37.979 39.000 -0.434 0.000 0.991 20 F HN 0.218 nan 8.300 nan 0.000 0.474 21 T N 0.093 114.562 114.554 -0.141 0.000 2.788 21 T HA -0.150 4.200 4.350 0.000 0.000 0.268 21 T C 2.216 176.804 174.700 -0.187 0.000 1.044 21 T CA 1.512 63.496 62.100 -0.193 0.000 1.139 21 T CB -0.165 68.671 68.868 -0.053 0.000 0.867 21 T HN 0.290 nan 8.240 nan 0.000 0.454 22 R N 0.398 120.826 120.500 -0.119 0.000 2.073 22 R HA 0.054 4.394 4.340 0.000 0.000 0.234 22 R C 2.693 178.922 176.300 -0.117 0.000 1.134 22 R CA 1.427 57.476 56.100 -0.084 0.000 0.952 22 R CB -0.415 29.869 30.300 -0.027 0.000 0.850 22 R HN 0.376 nan 8.270 nan 0.000 0.433 23 A N 0.170 122.895 122.820 -0.159 0.000 2.067 23 A HA -0.076 4.245 4.320 0.000 0.000 0.217 23 A C 1.896 179.339 177.584 -0.234 0.000 1.156 23 A CA 1.590 53.535 52.037 -0.153 0.000 0.683 23 A CB -0.132 18.813 19.000 -0.091 0.000 0.808 23 A HN 0.498 nan 8.150 nan 0.000 0.455 24 T N -6.513 107.806 114.554 -0.392 0.000 2.954 24 T HA 0.426 4.777 4.350 0.000 0.000 0.252 24 T C 1.441 175.958 174.700 -0.305 0.000 0.983 24 T CA 1.088 62.940 62.100 -0.413 0.000 0.941 24 T CB 0.294 68.707 68.868 -0.759 0.000 1.141 24 T HN 1.591 nan 8.240 nan 0.000 0.500 25 G N 1.884 110.517 108.800 -0.279 0.000 2.159 25 G HA2 -0.197 3.763 3.960 0.000 0.000 0.256 25 G HA3 -0.197 3.763 3.960 0.000 0.000 0.256 25 G C -0.002 174.792 174.900 -0.175 0.000 0.977 25 G CA 0.123 45.116 45.100 -0.178 0.000 0.652 25 G HN 0.675 nan 8.290 nan 0.000 0.531 26 I N 1.324 121.729 120.570 -0.276 0.000 2.312 26 I HA 0.292 4.462 4.170 0.000 0.000 0.291 26 I C 0.755 176.828 176.117 -0.075 0.000 1.031 26 I CA -0.520 60.678 61.300 -0.170 0.000 1.293 26 I CB 1.251 39.141 38.000 -0.182 0.000 1.403 26 I HN 0.082 nan 8.210 nan 0.000 0.484 27 K N 5.673 126.055 120.400 -0.029 0.000 2.126 27 K HA 0.624 4.944 4.320 0.000 0.000 0.257 27 K C -1.109 175.493 176.600 0.003 0.000 1.007 27 K CA -0.408 55.874 56.287 -0.007 0.000 0.928 27 K CB 1.304 33.793 32.500 -0.018 0.000 1.013 27 K HN 0.398 nan 8.250 nan 0.000 0.473 28 V N 2.759 122.665 119.914 -0.015 0.000 2.841 28 V HA 0.322 4.442 4.120 0.000 0.000 0.310 28 V C -1.017 175.042 176.094 -0.058 0.000 1.090 28 V CA -0.950 61.299 62.300 -0.084 0.000 0.930 28 V CB 1.943 33.641 31.823 -0.208 0.000 1.014 28 V HN 0.778 nan 8.190 nan 0.000 0.425 29 K N 3.440 123.806 120.400 -0.057 0.000 2.274 29 K HA 0.683 5.003 4.320 0.000 0.000 0.262 29 K C -1.385 175.216 176.600 0.002 0.000 0.961 29 K CA -0.600 55.678 56.287 -0.015 0.000 0.833 29 K CB 1.272 33.774 32.500 0.004 0.000 1.102 29 K HN 0.629 nan 8.250 nan 0.000 0.436 30 L N 4.482 125.718 121.223 0.021 0.000 2.287 30 L HA 0.245 4.586 4.340 0.000 0.000 0.280 30 L C -0.261 176.643 176.870 0.058 0.000 1.055 30 L CA -0.811 54.062 54.840 0.056 0.000 0.863 30 L CB 0.690 42.785 42.059 0.059 0.000 1.245 30 L HN 0.593 nan 8.230 nan 0.000 0.432 31 N N 1.950 120.699 118.700 0.082 0.000 2.555 31 N HA 0.090 4.830 4.740 0.000 0.000 0.244 31 N C -0.522 174.979 175.510 -0.014 0.000 1.114 31 N CA -0.030 53.018 53.050 -0.002 0.000 0.963 31 N CB 0.623 39.063 38.487 -0.079 0.000 1.276 31 N HN 0.369 nan 8.380 nan 0.000 0.510 32 S N 1.648 117.349 115.700 0.002 0.000 2.565 32 S HA 0.841 5.311 4.470 0.000 0.000 0.274 32 S C -0.107 174.485 174.600 -0.014 0.000 1.309 32 S CA -0.187 58.025 58.200 0.020 0.000 1.043 32 S CB 1.233 64.448 63.200 0.025 0.000 0.939 32 S HN 0.842 nan 8.310 nan 0.000 0.504 33 A N 2.447 125.274 122.820 0.013 0.000 2.428 33 A HA 0.534 4.854 4.320 0.000 0.000 0.304 33 A C -1.728 175.883 177.584 0.044 0.000 1.085 33 A CA -0.974 51.065 52.037 0.004 0.000 0.605 33 A CB 0.672 19.644 19.000 -0.047 0.000 1.393 33 A HN 0.597 nan 8.150 nan 0.000 0.541 34 K N 0.197 120.622 120.400 0.042 0.000 2.143 34 K HA 0.428 4.748 4.320 0.000 0.000 0.272 34 K C 1.429 178.095 176.600 0.109 0.000 1.001 34 K CA 0.119 56.444 56.287 0.063 0.000 0.915 34 K CB 1.317 33.844 32.500 0.046 0.000 1.047 34 K HN 0.949 nan 8.250 nan 0.000 0.458 35 G N 2.661 111.548 108.800 0.145 0.000 2.606 35 G HA2 -0.319 3.641 3.960 0.000 0.000 0.221 35 G HA3 -0.319 3.641 3.960 0.000 0.000 0.221 35 G C 0.837 175.875 174.900 0.230 0.000 1.152 35 G CA 1.174 46.439 45.100 0.276 0.000 0.765 35 G HN 0.666 nan 8.290 nan 0.000 0.595 36 D N -0.016 120.452 120.400 0.114 0.000 2.149 36 D HA -0.040 4.600 4.640 0.000 0.000 0.201 36 D C 2.683 179.001 176.300 0.030 0.000 0.972 36 D CA 0.723 54.762 54.000 0.065 0.000 0.835 36 D CB -0.181 40.647 40.800 0.045 0.000 0.966 36 D HN 0.448 nan 8.370 nan 0.000 0.476 37 Q N 0.249 120.065 119.800 0.027 0.000 2.079 37 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 37 Q C 2.525 178.507 176.000 -0.029 0.000 0.974 37 Q CA 0.682 56.483 55.803 -0.003 0.000 0.840 37 Q CB 0.022 28.757 28.738 -0.006 0.000 0.898 37 Q HN 0.303 nan 8.270 nan 0.000 0.430 38 L N 0.040 121.251 121.223 -0.022 0.000 2.093 38 L HA -0.117 4.223 4.340 0.000 0.000 0.208 38 L C 2.510 179.294 176.870 -0.143 0.000 1.085 38 L CA 0.765 55.566 54.840 -0.066 0.000 0.755 38 L CB -0.583 41.499 42.059 0.039 0.000 0.904 38 L HN 0.178 nan 8.230 nan 0.000 0.435 39 A N 0.588 123.299 122.820 -0.182 0.000 1.877 39 A HA -0.122 4.198 4.320 0.000 0.000 0.216 39 A C 2.423 179.942 177.584 -0.108 0.000 1.186 39 A CA 1.795 53.696 52.037 -0.228 0.000 0.620 39 A CB -1.288 17.663 19.000 -0.082 0.000 0.822 39 A HN 0.418 nan 8.150 nan 0.000 0.443 40 G N -0.895 107.873 108.800 -0.053 0.000 2.421 40 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 40 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 40 G C 1.621 176.508 174.900 -0.023 0.000 1.171 40 G CA 1.163 46.245 45.100 -0.029 0.000 0.775 40 G HN 0.647 nan 8.290 nan 0.000 0.543 41 Q N 0.030 119.818 119.800 -0.021 0.000 2.029 41 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 41 Q C 2.572 178.599 176.000 0.045 0.000 0.999 41 Q CA 1.852 57.660 55.803 0.008 0.000 0.857 41 Q CB -0.309 28.422 28.738 -0.012 0.000 0.926 41 Q HN 0.547 nan 8.270 nan 0.000 0.415 42 I N 0.445 121.048 120.570 0.055 0.000 2.194 42 I HA -0.335 3.835 4.170 0.000 0.000 0.246 42 I C 2.615 178.718 176.117 -0.022 0.000 1.093 42 I CA 1.527 62.831 61.300 0.006 0.000 1.355 42 I CB -0.328 37.599 38.000 -0.122 0.000 1.046 42 I HN 0.262 nan 8.210 nan 0.000 0.413 43 K N 0.751 121.133 120.400 -0.030 0.000 2.057 43 K HA -0.187 4.133 4.320 0.000 0.000 0.206 43 K C 2.009 178.605 176.600 -0.007 0.000 1.050 43 K CA 1.464 57.740 56.287 -0.019 0.000 0.935 43 K CB 0.021 32.510 32.500 -0.019 0.000 0.715 43 K HN 0.307 nan 8.250 nan 0.000 0.439 44 E N 0.236 120.435 120.200 -0.002 0.000 2.110 44 E HA -0.188 4.162 4.350 0.000 0.000 0.193 44 E C 1.735 178.340 176.600 0.008 0.000 0.988 44 E CA 1.300 57.702 56.400 0.003 0.000 0.804 44 E CB 0.124 29.826 29.700 0.003 0.000 0.745 44 E HN 0.365 nan 8.360 nan 0.000 0.458 45 E N -0.222 119.986 120.200 0.015 0.000 2.158 45 E HA 0.018 4.368 4.350 0.000 0.000 0.191 45 E C 1.325 177.929 176.600 0.006 0.000 0.982 45 E CA 0.339 56.750 56.400 0.018 0.000 0.823 45 E CB 0.066 29.790 29.700 0.040 0.000 0.766 45 E HN 0.283 nan 8.360 nan 0.000 0.468 46 G N 1.112 109.911 108.800 -0.002 0.000 2.536 46 G HA2 -0.401 3.559 3.960 0.000 0.000 0.277 46 G HA3 -0.401 3.559 3.960 0.000 0.000 0.277 46 G C 0.876 175.769 174.900 -0.012 0.000 1.155 46 G CA 0.355 45.451 45.100 -0.007 0.000 0.960 46 G HN 0.307 nan 8.290 nan 0.000 0.544 47 S N 0.467 116.163 115.700 -0.007 0.000 2.577 47 S HA 0.286 4.757 4.470 0.000 0.000 0.219 47 S C 1.225 175.820 174.600 -0.008 0.000 0.962 47 S CA 0.578 58.773 58.200 -0.009 0.000 0.921 47 S CB -0.177 63.021 63.200 -0.004 0.000 0.789 47 S HN 0.484 nan 8.310 nan 0.000 0.497 48 R N 1.531 122.028 120.500 -0.005 0.000 2.767 48 R HA 0.316 4.657 4.340 0.000 0.000 0.377 48 R C -0.384 175.918 176.300 0.004 0.000 1.151 48 R CA -0.046 56.054 56.100 -0.000 0.000 1.046 48 R CB 0.195 30.497 30.300 0.004 0.000 1.404 48 R HN 0.255 nan 8.270 nan 0.000 0.580 49 S N 0.825 116.520 115.700 -0.009 0.000 2.462 49 S HA 0.410 4.880 4.470 0.000 0.000 0.294 49 S C -1.712 172.870 174.600 -0.030 0.000 1.144 49 S CA -1.475 56.719 58.200 -0.009 0.000 1.088 49 S CB 1.493 64.666 63.200 -0.045 0.000 1.009 49 S HN -0.019 nan 8.310 nan 0.000 0.484 50 P HA 0.118 nan 4.420 nan 0.000 0.226 50 P C -0.111 177.139 177.300 -0.082 0.000 1.153 50 P CA 0.398 63.499 63.100 0.002 0.000 0.777 50 P CB -0.001 31.746 31.700 0.079 0.000 0.794 51 A N 0.312 122.973 122.820 -0.265 0.000 2.511 51 A HA 0.048 4.369 4.320 0.000 0.000 0.242 51 A C 0.457 177.894 177.584 -0.245 0.000 1.069 51 A CA 0.489 52.233 52.037 -0.489 0.000 0.763 51 A CB -0.187 18.136 19.000 -1.128 0.000 1.001 51 A HN 0.070 nan 8.150 nan 0.000 0.498 52 D N 0.182 120.481 120.400 -0.168 0.000 2.482 52 D HA 0.258 4.898 4.640 0.000 0.000 0.251 52 D C -0.408 175.877 176.300 -0.025 0.000 1.073 52 D CA 0.373 54.327 54.000 -0.077 0.000 0.892 52 D CB 0.667 41.435 40.800 -0.054 0.000 1.202 52 D HN 0.310 nan 8.370 nan 0.000 0.496 53 V N 1.065 120.969 119.914 -0.016 0.000 2.789 53 V HA 0.403 4.523 4.120 0.000 0.000 0.311 53 V C -1.627 174.599 176.094 0.219 0.000 1.073 53 V CA -0.997 61.370 62.300 0.112 0.000 0.921 53 V CB 2.613 34.523 31.823 0.145 0.000 1.009 53 V HN -0.021 nan 8.190 nan 0.000 0.426 54 F N 5.417 125.429 119.950 0.102 0.000 2.403 54 F HA 0.576 5.103 4.527 0.000 0.000 0.355 54 F C -1.215 174.737 175.800 0.255 0.000 1.119 54 F CA -1.671 56.417 58.000 0.147 0.000 1.007 54 F CB 1.011 40.062 39.000 0.086 0.000 1.194 54 F HN 0.528 nan 8.300 nan 0.000 0.443 55 Y N 5.952 126.268 120.300 0.026 0.000 2.417 55 Y HA 0.536 5.086 4.550 0.000 0.000 0.336 55 Y C -0.489 175.213 175.900 -0.331 0.000 0.961 55 Y CA -1.107 56.920 58.100 -0.121 0.000 1.215 55 Y CB 0.642 39.169 38.460 0.113 0.000 1.120 55 Y HN 0.590 nan 8.280 nan 0.000 0.499 56 S N 3.704 118.998 115.700 -0.677 0.000 2.607 56 S HA 0.386 4.856 4.470 0.000 0.000 0.303 56 S C 0.353 174.678 174.600 -0.459 0.000 1.086 56 S CA -0.734 57.094 58.200 -0.620 0.000 0.995 56 S CB 1.834 64.538 63.200 -0.828 0.000 1.084 56 S HN 0.646 nan 8.310 nan 0.000 0.507 57 E N 0.558 120.572 120.200 -0.311 0.000 2.472 57 E HA 0.099 4.449 4.350 0.000 0.000 0.196 57 E C 0.147 176.656 176.600 -0.152 0.000 1.033 57 E CA 0.187 56.447 56.400 -0.233 0.000 0.886 57 E CB 0.055 29.646 29.700 -0.181 0.000 0.944 57 E HN 0.757 nan 8.360 nan 0.000 0.492 58 Q N 0.075 119.784 119.800 -0.151 0.000 2.342 58 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 58 Q C 0.577 176.474 176.000 -0.172 0.000 1.038 58 Q CA -0.432 55.307 55.803 -0.106 0.000 0.832 58 Q CB 1.851 30.559 28.738 -0.051 0.000 1.323 58 Q HN 0.044 nan 8.270 nan 0.000 0.448 59 I N 4.118 124.584 120.570 -0.174 0.000 2.480 59 I HA -0.022 4.148 4.170 0.000 0.000 0.251 59 I C -0.980 174.948 176.117 -0.316 0.000 1.124 59 I CA -0.105 60.989 61.300 -0.342 0.000 1.444 59 I CB -0.557 37.245 38.000 -0.330 0.000 1.098 59 I HN 0.591 nan 8.210 nan 0.000 0.428 60 P HA -0.139 nan 4.420 nan 0.000 0.225 60 P C 1.306 178.575 177.300 -0.053 0.000 1.148 60 P CA 1.423 64.468 63.100 -0.092 0.000 0.779 60 P CB 0.081 31.761 31.700 -0.034 0.000 0.780 61 A N 0.016 122.825 122.820 -0.019 0.000 1.929 61 A HA -0.062 4.259 4.320 0.000 0.000 0.216 61 A C 2.308 179.993 177.584 0.168 0.000 1.176 61 A CA 0.984 53.092 52.037 0.118 0.000 0.628 61 A CB -1.381 17.783 19.000 0.273 0.000 0.816 61 A HN 0.145 nan 8.150 nan 0.000 0.444 62 L N -0.938 120.285 121.223 0.000 0.000 2.179 62 L HA -0.065 4.275 4.340 0.000 0.000 0.208 62 L C 2.984 179.765 176.870 -0.149 0.000 1.096 62 L CA 0.763 55.551 54.840 -0.087 0.000 0.779 62 L CB -0.394 41.344 42.059 -0.534 0.000 0.922 62 L HN 0.405 nan 8.230 nan 0.000 0.443 63 A N 0.355 123.059 122.820 -0.193 0.000 1.898 63 A HA -0.209 4.112 4.320 0.000 0.000 0.216 63 A C 2.486 180.088 177.584 0.029 0.000 1.181 63 A CA 2.220 54.224 52.037 -0.054 0.000 0.620 63 A CB -0.962 18.008 19.000 -0.050 0.000 0.819 63 A HN 0.491 nan 8.150 nan 0.000 0.442 64 T N -1.382 113.184 114.554 0.019 0.000 2.777 64 T HA -0.062 4.288 4.350 0.000 0.000 0.266 64 T C 1.858 176.580 174.700 0.038 0.000 1.040 64 T CA 1.410 63.528 62.100 0.030 0.000 1.141 64 T CB -0.626 68.254 68.868 0.021 0.000 0.868 64 T HN 0.271 nan 8.240 nan 0.000 0.444 65 L N 1.278 122.527 121.223 0.043 0.000 2.083 65 L HA -0.062 4.278 4.340 0.000 0.000 0.209 65 L C 3.224 180.140 176.870 0.076 0.000 1.083 65 L CA 1.459 56.326 54.840 0.045 0.000 0.752 65 L CB -0.671 41.416 42.059 0.047 0.000 0.899 65 L HN 0.417 nan 8.230 nan 0.000 0.433 66 S N -0.169 115.598 115.700 0.113 0.000 2.387 66 S HA -0.101 4.369 4.470 0.000 0.000 0.226 66 S C 2.125 176.790 174.600 0.110 0.000 1.026 66 S CA 0.981 59.273 58.200 0.152 0.000 0.972 66 S CB -0.036 63.322 63.200 0.264 0.000 0.814 66 S HN 0.401 nan 8.310 nan 0.000 0.477 67 A N 0.777 123.651 122.820 0.090 0.000 2.019 67 A HA 0.326 4.646 4.320 0.000 0.000 0.219 67 A C 2.083 179.697 177.584 0.050 0.000 1.164 67 A CA 1.518 53.595 52.037 0.067 0.000 0.644 67 A CB -0.848 18.185 19.000 0.055 0.000 0.805 67 A HN 0.804 nan 8.150 nan 0.000 0.449 68 A N -0.807 122.041 122.820 0.046 0.000 2.379 68 A HA 0.282 4.602 4.320 0.000 0.000 0.236 68 A C 0.579 178.184 177.584 0.035 0.000 1.272 68 A CA 0.197 52.254 52.037 0.033 0.000 0.886 68 A CB -0.371 18.643 19.000 0.023 0.000 0.962 68 A HN 0.468 nan 8.150 nan 0.000 0.504 69 N N -0.662 118.067 118.700 0.048 0.000 2.727 69 N HA -0.163 4.577 4.740 0.000 0.000 0.249 69 N C 0.377 175.912 175.510 0.043 0.000 1.048 69 N CA 1.034 54.113 53.050 0.048 0.000 0.714 69 N CB -1.575 36.933 38.487 0.035 0.000 0.959 69 N HN 0.593 nan 8.380 nan 0.000 0.544 70 L N -0.866 120.385 121.223 0.047 0.000 2.585 70 L HA 0.221 4.561 4.340 0.000 0.000 0.226 70 L C 0.817 177.717 176.870 0.050 0.000 1.113 70 L CA 0.365 55.226 54.840 0.034 0.000 0.876 70 L CB 0.157 42.225 42.059 0.015 0.000 1.072 70 L HN 0.112 nan 8.230 nan 0.000 0.468 71 L N -0.122 121.150 121.223 0.081 0.000 2.322 71 L HA 0.342 4.682 4.340 0.000 0.000 0.279 71 L C 0.157 177.078 176.870 0.086 0.000 1.036 71 L CA -0.684 54.220 54.840 0.106 0.000 0.807 71 L CB 1.392 43.556 42.059 0.174 0.000 1.226 71 L HN -0.065 nan 8.230 nan 0.000 0.433 72 E N 2.834 123.082 120.200 0.080 0.000 2.223 72 E HA 0.243 4.593 4.350 0.000 0.000 0.282 72 E C -2.291 174.343 176.600 0.057 0.000 1.046 72 E CA -1.738 54.698 56.400 0.060 0.000 0.857 72 E CB 1.105 30.837 29.700 0.053 0.000 1.055 72 E HN 0.233 nan 8.360 nan 0.000 0.409 73 P HA -0.001 nan 4.420 nan 0.000 0.263 73 P C -0.307 177.004 177.300 0.018 0.000 1.195 73 P CA 0.341 63.452 63.100 0.019 0.000 0.762 73 P CB 0.405 32.109 31.700 0.007 0.000 0.799 74 L N 5.892 127.122 121.223 0.011 0.000 2.421 74 L HA 0.419 4.759 4.340 0.000 0.000 0.263 74 L C -1.548 175.323 176.870 0.002 0.000 1.122 74 L CA -2.118 52.731 54.840 0.015 0.000 0.804 74 L CB -0.081 41.988 42.059 0.018 0.000 1.150 74 L HN 0.275 nan 8.230 nan 0.000 0.457 75 P HA 0.023 nan 4.420 nan 0.000 0.268 75 P C 0.106 177.402 177.300 -0.007 0.000 1.205 75 P CA -0.207 62.895 63.100 0.004 0.000 0.771 75 P CB 1.110 32.819 31.700 0.015 0.000 0.858 76 A N 3.684 126.496 122.820 -0.013 0.000 1.903 76 A HA -0.249 4.071 4.320 0.000 0.000 0.219 76 A C 2.313 179.887 177.584 -0.017 0.000 1.191 76 A CA 2.681 54.705 52.037 -0.022 0.000 0.638 76 A CB -1.750 17.238 19.000 -0.020 0.000 0.823 76 A HN 0.694 nan 8.150 nan 0.000 0.451 77 S N -1.116 114.581 115.700 -0.006 0.000 2.387 77 S HA -0.189 4.282 4.470 0.000 0.000 0.230 77 S C 1.832 176.432 174.600 0.001 0.000 1.035 77 S CA 2.042 60.242 58.200 0.000 0.000 1.014 77 S CB -1.256 61.949 63.200 0.009 0.000 0.836 77 S HN 0.534 nan 8.310 nan 0.000 0.466 78 T N 2.640 117.194 114.554 0.001 0.000 2.701 78 T HA 0.151 4.501 4.350 0.000 0.000 0.263 78 T C 1.733 176.426 174.700 -0.013 0.000 1.040 78 T CA 1.414 63.515 62.100 0.001 0.000 1.147 78 T CB -0.451 68.422 68.868 0.009 0.000 0.865 78 T HN 0.376 nan 8.240 nan 0.000 0.426 79 I N 1.719 122.271 120.570 -0.029 0.000 2.361 79 I HA -0.167 4.003 4.170 0.000 0.000 0.251 79 I C 2.545 178.633 176.117 -0.048 0.000 1.133 79 I CA 0.939 62.207 61.300 -0.054 0.000 1.413 79 I CB -0.373 37.570 38.000 -0.094 0.000 1.073 79 I HN 0.301 nan 8.210 nan 0.000 0.424 80 N N 0.904 119.583 118.700 -0.034 0.000 2.459 80 N HA -0.162 4.579 4.740 0.000 0.000 0.181 80 N C 1.533 177.038 175.510 -0.009 0.000 1.046 80 N CA 0.751 53.786 53.050 -0.025 0.000 0.904 80 N CB 0.180 38.657 38.487 -0.016 0.000 0.964 80 N HN 0.364 nan 8.380 nan 0.000 0.444 81 E N -0.378 119.821 120.200 -0.002 0.000 2.150 81 E HA -0.104 4.246 4.350 0.000 0.000 0.193 81 E C 1.401 178.001 176.600 -0.000 0.000 0.985 81 E CA 1.344 57.752 56.400 0.013 0.000 0.814 81 E CB -0.058 29.648 29.700 0.010 0.000 0.752 81 E HN 0.531 nan 8.360 nan 0.000 0.466 82 T N -2.116 112.431 114.554 -0.011 0.000 3.044 82 T HA 0.151 4.501 4.350 0.000 0.000 0.260 82 T C 0.844 175.529 174.700 -0.025 0.000 1.019 82 T CA -0.488 61.605 62.100 -0.011 0.000 0.921 82 T CB 0.429 69.302 68.868 0.009 0.000 1.053 82 T HN -0.092 nan 8.240 nan 0.000 0.533 83 R N 0.771 121.248 120.500 -0.037 0.000 2.679 83 R HA 0.493 4.833 4.340 0.000 0.000 0.268 83 R C 0.273 176.546 176.300 -0.045 0.000 1.044 83 R CA 1.000 57.069 56.100 -0.051 0.000 1.105 83 R CB -0.116 30.153 30.300 -0.053 0.000 0.989 83 R HN 0.518 nan 8.270 nan 0.000 0.447 84 G N 2.063 110.833 108.800 -0.050 0.000 2.321 84 G HA2 0.086 4.046 3.960 0.000 0.000 0.296 84 G HA3 0.086 4.046 3.960 0.000 0.000 0.296 84 G C -1.789 173.087 174.900 -0.041 0.000 1.287 84 G CA -0.908 44.168 45.100 -0.040 0.000 0.846 84 G HN 0.524 nan 8.290 nan 0.000 0.508 85 K N 0.351 120.734 120.400 -0.029 0.000 2.336 85 K HA 0.513 4.833 4.320 0.000 0.000 0.290 85 K C 1.166 177.754 176.600 -0.019 0.000 1.067 85 K CA 1.417 57.689 56.287 -0.024 0.000 0.962 85 K CB 0.113 32.603 32.500 -0.016 0.000 1.008 85 K HN 2.099 nan 8.250 nan 0.000 0.467 86 G N 2.210 110.990 108.800 -0.034 0.000 2.213 86 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 86 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 86 G C -0.213 174.621 174.900 -0.109 0.000 0.992 86 G CA -0.061 45.020 45.100 -0.032 0.000 0.632 86 G HN 0.540 nan 8.290 nan 0.000 0.511 87 V N 3.223 123.054 119.914 -0.137 0.000 2.470 87 V HA 0.363 4.483 4.120 0.000 0.000 0.276 87 V C -1.175 174.762 176.094 -0.261 0.000 1.040 87 V CA -0.913 61.228 62.300 -0.266 0.000 1.008 87 V CB 0.982 32.724 31.823 -0.135 0.000 0.990 87 V HN 0.204 nan 8.190 nan 0.000 0.477 88 P HA 0.031 nan 4.420 nan 0.000 0.263 88 P C -0.812 176.421 177.300 -0.112 0.000 1.175 88 P CA 0.304 63.341 63.100 -0.105 0.000 0.761 88 P CB 0.297 32.024 31.700 0.045 0.000 0.794 89 V N 2.897 122.715 119.914 -0.160 0.000 2.487 89 V HA 0.531 4.652 4.120 0.000 0.000 0.298 89 V C 0.278 176.045 176.094 -0.545 0.000 1.028 89 V CA -1.028 61.055 62.300 -0.361 0.000 0.860 89 V CB 1.605 33.297 31.823 -0.218 0.000 0.991 89 V HN 0.655 nan 8.190 nan 0.000 0.427 90 A N 3.624 125.805 122.820 -1.065 0.000 2.451 90 A HA 0.613 4.933 4.320 0.000 0.000 0.266 90 A C 1.444 178.777 177.584 -0.419 0.000 1.119 90 A CA 0.402 51.808 52.037 -1.052 0.000 0.786 90 A CB 0.621 18.613 19.000 -1.681 0.000 1.061 90 A HN 1.360 nan 8.150 nan 0.000 0.503 91 A N 2.930 125.642 122.820 -0.180 0.000 1.972 91 A HA -0.086 4.234 4.320 0.000 0.000 0.219 91 A C 1.672 179.203 177.584 -0.088 0.000 1.169 91 A CA 1.628 53.609 52.037 -0.094 0.000 0.635 91 A CB -0.181 18.810 19.000 -0.016 0.000 0.810 91 A HN 0.773 nan 8.150 nan 0.000 0.446 92 K N -0.549 119.803 120.400 -0.080 0.000 2.493 92 K HA 0.168 4.489 4.320 0.000 0.000 0.207 92 K C -0.508 176.041 176.600 -0.086 0.000 1.033 92 K CA -0.177 56.079 56.287 -0.050 0.000 1.161 92 K CB 0.153 32.659 32.500 0.010 0.000 0.873 92 K HN 0.391 nan 8.250 nan 0.000 0.491 93 K N 1.769 122.065 120.400 -0.173 0.000 3.078 93 K HA -0.182 4.138 4.320 0.000 0.000 0.261 93 K C -0.253 176.273 176.600 -0.125 0.000 0.947 93 K CA 1.177 57.354 56.287 -0.185 0.000 0.702 93 K CB -1.098 31.334 32.500 -0.114 0.000 1.318 93 K HN 0.458 nan 8.250 nan 0.000 0.473 94 D N -0.393 119.935 120.400 -0.121 0.000 2.501 94 D HA 0.037 4.678 4.640 0.000 0.000 0.224 94 D C 0.263 176.679 176.300 0.194 0.000 1.202 94 D CA -0.338 53.688 54.000 0.043 0.000 0.829 94 D CB -0.012 40.854 40.800 0.110 0.000 1.023 94 D HN 0.458 nan 8.370 nan 0.000 0.499 95 W N -0.651 120.663 121.300 0.024 0.000 3.153 95 W HA 0.610 5.270 4.660 0.001 0.000 0.316 95 W C -2.461 174.058 176.519 0.001 0.000 1.255 95 W CA -1.220 56.138 57.345 0.022 0.000 1.192 95 W CB 0.860 30.338 29.460 0.029 0.000 1.400 95 W HN -0.230 nan 8.180 nan 0.000 0.568 96 V N 2.098 122.218 119.914 0.342 0.000 2.638 96 V HA 0.760 4.880 4.120 0.000 0.000 0.306 96 V C -0.201 176.071 176.094 0.296 0.000 1.052 96 V CA -0.346 62.061 62.300 0.179 0.000 0.885 96 V CB 1.250 33.111 31.823 0.064 0.000 0.999 96 V HN 0.983 nan 8.190 nan 0.000 0.424 97 A N 5.969 128.944 122.820 0.259 0.000 2.440 97 A HA 0.595 4.915 4.320 0.000 0.000 0.251 97 A C 0.436 178.104 177.584 0.141 0.000 1.089 97 A CA 0.022 52.197 52.037 0.229 0.000 0.779 97 A CB 0.472 19.559 19.000 0.145 0.000 1.022 97 A HN 1.021 nan 8.150 nan 0.000 0.492 98 L N 1.449 122.756 121.223 0.141 0.000 2.600 98 L HA 0.200 4.540 4.340 0.000 0.000 0.213 98 L C 1.002 177.936 176.870 0.107 0.000 1.045 98 L CA 0.887 55.789 54.840 0.103 0.000 0.863 98 L CB 0.024 42.146 42.059 0.104 0.000 1.189 98 L HN 0.873 nan 8.230 nan 0.000 0.484 99 S N -1.348 114.430 115.700 0.130 0.000 2.752 99 S HA 0.806 5.276 4.470 0.000 0.000 0.284 99 S C -0.631 174.028 174.600 0.099 0.000 1.189 99 S CA -0.254 58.012 58.200 0.110 0.000 0.835 99 S CB 1.923 65.146 63.200 0.039 0.000 1.192 99 S HN 0.068 nan 8.310 nan 0.000 0.506 100 G N -0.281 108.532 108.800 0.021 0.000 2.659 100 G HA2 0.690 4.650 3.960 0.000 0.000 0.296 100 G HA3 0.690 4.650 3.960 0.000 0.000 0.296 100 G C -1.757 173.138 174.900 -0.008 0.000 1.369 100 G CA -0.980 44.019 45.100 -0.169 0.000 0.937 100 G HN 0.696 nan 8.290 nan 0.000 0.485 101 R N 0.086 120.545 120.500 -0.069 0.000 2.599 101 R HA 0.703 5.043 4.340 0.000 0.000 0.295 101 R C -0.658 175.684 176.300 0.069 0.000 0.963 101 R CA -0.698 55.460 56.100 0.096 0.000 0.883 101 R CB 2.253 32.604 30.300 0.085 0.000 1.171 101 R HN 0.501 nan 8.270 nan 0.000 0.450 102 S N 1.486 117.307 115.700 0.202 0.000 2.532 102 S HA 0.436 4.906 4.470 0.000 0.000 0.301 102 S C -0.435 174.233 174.600 0.113 0.000 1.083 102 S CA -0.886 57.385 58.200 0.117 0.000 1.025 102 S CB 1.002 64.289 63.200 0.145 0.000 1.056 102 S HN 0.402 nan 8.310 nan 0.000 0.494 103 R N 1.856 122.379 120.500 0.039 0.000 2.441 103 R HA 0.522 4.862 4.340 0.000 0.000 0.284 103 R C -0.148 176.118 176.300 -0.056 0.000 1.070 103 R CA -0.235 55.868 56.100 0.006 0.000 1.047 103 R CB 1.077 31.370 30.300 -0.011 0.000 1.016 103 R HN 0.629 nan 8.270 nan 0.000 0.477 104 V N -1.138 118.705 119.914 -0.118 0.000 3.206 104 V HA 0.540 4.660 4.120 0.000 0.000 0.305 104 V C -0.789 175.170 176.094 -0.225 0.000 1.257 104 V CA -1.003 61.133 62.300 -0.275 0.000 1.057 104 V CB 2.377 33.910 31.823 -0.483 0.000 1.075 104 V HN 0.320 nan 8.190 nan 0.000 0.443 105 V N 2.108 121.869 119.914 -0.255 0.000 2.347 105 V HA 0.544 4.664 4.120 0.000 0.000 0.280 105 V C 0.060 176.072 176.094 -0.137 0.000 1.021 105 V CA -0.417 61.767 62.300 -0.193 0.000 0.847 105 V CB 1.380 33.101 31.823 -0.170 0.000 0.990 105 V HN 0.919 nan 8.190 nan 0.000 0.444 106 V N 8.102 127.930 119.914 -0.142 0.000 2.481 106 V HA 0.719 4.839 4.120 0.000 0.000 0.286 106 V C -0.807 175.287 176.094 -0.000 0.000 1.042 106 V CA -0.071 62.137 62.300 -0.153 0.000 0.928 106 V CB 1.234 32.953 31.823 -0.174 0.000 0.986 106 V HN 0.864 nan 8.190 nan 0.000 0.462 107 Y N 2.836 123.060 120.300 -0.127 0.000 2.615 107 Y HA 0.699 5.249 4.550 0.000 0.000 0.341 107 Y C -0.971 174.939 175.900 0.016 0.000 1.089 107 Y CA -1.852 56.224 58.100 -0.040 0.000 1.049 107 Y CB 1.251 39.706 38.460 -0.009 0.000 1.296 107 Y HN 0.544 nan 8.280 nan 0.000 0.470 108 D N 1.189 121.679 120.400 0.149 0.000 2.313 108 D HA 0.160 4.800 4.640 0.000 0.000 0.239 108 D C 0.984 177.394 176.300 0.184 0.000 1.142 108 D CA 0.068 54.129 54.000 0.102 0.000 0.847 108 D CB 1.568 42.429 40.800 0.101 0.000 1.082 108 D HN 0.780 nan 8.370 nan 0.000 0.480 109 T N 1.435 116.062 114.554 0.121 0.000 3.098 109 T HA -0.064 4.286 4.350 0.000 0.000 0.266 109 T C 1.480 176.268 174.700 0.146 0.000 1.145 109 T CA 0.618 62.829 62.100 0.186 0.000 1.092 109 T CB -0.068 68.888 68.868 0.147 0.000 0.908 109 T HN 0.356 nan 8.240 nan 0.000 0.526 110 R N 0.375 120.930 120.500 0.092 0.000 2.275 110 R HA 0.259 4.599 4.340 0.000 0.000 0.199 110 R C 2.220 178.550 176.300 0.050 0.000 0.989 110 R CA 0.546 56.664 56.100 0.030 0.000 1.016 110 R CB 0.127 30.385 30.300 -0.070 0.000 0.918 110 R HN 0.346 nan 8.270 nan 0.000 0.473 111 K N -0.643 119.811 120.400 0.090 0.000 2.474 111 K HA 0.271 4.591 4.320 0.000 0.000 0.202 111 K C -0.094 176.571 176.600 0.110 0.000 1.248 111 K CA 0.252 56.590 56.287 0.085 0.000 0.946 111 K CB 0.978 33.528 32.500 0.083 0.000 1.102 111 K HN -0.032 nan 8.250 nan 0.000 0.541 112 L N 0.444 121.770 121.223 0.172 0.000 2.401 112 L HA 0.343 4.683 4.340 0.000 0.000 0.266 112 L C -0.415 176.560 176.870 0.174 0.000 0.991 112 L CA -0.700 54.235 54.840 0.159 0.000 0.818 112 L CB 2.143 44.306 42.059 0.174 0.000 1.321 112 L HN -0.109 nan 8.230 nan 0.000 0.413 113 S N 0.071 115.819 115.700 0.080 0.000 2.722 113 S HA 0.195 4.665 4.470 0.000 0.000 0.292 113 S C 0.758 175.321 174.600 -0.062 0.000 1.135 113 S CA -0.391 57.854 58.200 0.075 0.000 1.003 113 S CB 1.543 64.779 63.200 0.060 0.000 1.067 113 S HN 0.758 nan 8.310 nan 0.000 0.546 114 E N 1.151 121.327 120.200 -0.039 0.000 2.153 114 E HA -0.099 4.251 4.350 0.000 0.000 0.194 114 E C 1.120 177.677 176.600 -0.070 0.000 0.988 114 E CA 1.070 57.396 56.400 -0.123 0.000 0.811 114 E CB -0.042 29.664 29.700 0.011 0.000 0.746 114 E HN 0.431 nan 8.360 nan 0.000 0.466 115 K N 0.929 121.319 120.400 -0.017 0.000 2.360 115 K HA -0.102 4.218 4.320 0.000 0.000 0.201 115 K C 1.089 177.693 176.600 0.006 0.000 1.046 115 K CA 0.733 57.018 56.287 -0.002 0.000 0.945 115 K CB -0.061 32.443 32.500 0.008 0.000 0.750 115 K HN 0.205 nan 8.250 nan 0.000 0.464 116 D N 0.431 120.836 120.400 0.008 0.000 2.340 116 D HA 0.030 4.670 4.640 0.000 0.000 0.220 116 D C 0.549 176.943 176.300 0.157 0.000 1.039 116 D CA 0.163 54.199 54.000 0.060 0.000 0.866 116 D CB 0.266 41.100 40.800 0.057 0.000 0.913 116 D HN 0.124 nan 8.370 nan 0.000 0.523 117 L N 1.118 122.381 121.223 0.067 0.000 2.379 117 L HA 0.193 4.533 4.340 0.000 0.000 0.269 117 L C 0.979 177.865 176.870 0.028 0.000 1.084 117 L CA -0.863 54.023 54.840 0.076 0.000 0.802 117 L CB 1.055 43.073 42.059 -0.068 0.000 1.175 117 L HN -0.273 nan 8.230 nan 0.000 0.448 118 E N 1.609 121.739 120.200 -0.118 0.000 2.404 118 E HA 0.039 4.389 4.350 0.000 0.000 0.261 118 E C 0.257 176.790 176.600 -0.112 0.000 1.074 118 E CA -0.159 56.097 56.400 -0.239 0.000 0.917 118 E CB 0.783 30.027 29.700 -0.761 0.000 0.965 118 E HN 0.337 nan 8.360 nan 0.000 0.433 119 K N 0.263 120.629 120.400 -0.056 0.000 2.459 119 K HA 0.057 4.377 4.320 0.000 0.000 0.193 119 K C 0.666 177.340 176.600 0.124 0.000 1.030 119 K CA 0.181 56.496 56.287 0.047 0.000 1.026 119 K CB 0.335 32.842 32.500 0.012 0.000 0.809 119 K HN 0.272 nan 8.250 nan 0.000 0.504 120 S N -0.501 115.186 115.700 -0.021 0.000 2.536 120 S HA 0.198 4.668 4.470 0.000 0.000 0.271 120 S C 0.505 175.046 174.600 -0.098 0.000 1.134 120 S CA -0.659 57.511 58.200 -0.050 0.000 0.897 120 S CB 1.942 65.115 63.200 -0.046 0.000 1.094 120 S HN -0.145 nan 8.310 nan 0.000 0.473 121 V N 5.538 125.425 119.914 -0.044 0.000 2.490 121 V HA -0.046 4.074 4.120 0.000 0.000 0.250 121 V C 1.871 178.061 176.094 0.159 0.000 1.061 121 V CA 2.015 64.392 62.300 0.127 0.000 1.064 121 V CB -0.702 31.119 31.823 -0.003 0.000 0.670 121 V HN 0.852 nan 8.190 nan 0.000 0.461 122 L N 0.327 121.501 121.223 -0.082 0.000 2.265 122 L HA -0.130 4.210 4.340 0.000 0.000 0.215 122 L C 2.142 179.110 176.870 0.163 0.000 1.117 122 L CA 1.280 56.124 54.840 0.006 0.000 0.782 122 L CB -0.790 41.206 42.059 -0.105 0.000 0.914 122 L HN 0.415 nan 8.230 nan 0.000 0.441 123 N N -0.717 117.966 118.700 -0.027 0.000 2.512 123 N HA -0.148 4.592 4.740 0.000 0.000 0.183 123 N C 1.536 176.966 175.510 -0.133 0.000 1.073 123 N CA 0.931 53.924 53.050 -0.096 0.000 0.911 123 N CB -0.059 38.307 38.487 -0.202 0.000 0.964 123 N HN 0.372 nan 8.380 nan 0.000 0.447 124 Y N 0.953 121.260 120.300 0.011 0.000 2.439 124 Y HA 0.124 4.674 4.550 0.000 0.000 0.292 124 Y C 1.566 177.490 175.900 0.040 0.000 1.130 124 Y CA -0.039 57.961 58.100 -0.166 0.000 1.254 124 Y CB -0.206 38.126 38.460 -0.213 0.000 1.000 124 Y HN -0.070 nan 8.280 nan 0.000 0.554 125 A N 1.086 124.045 122.820 0.231 0.000 3.077 125 A HA 0.408 4.728 4.320 0.000 0.000 0.255 125 A C 0.304 178.015 177.584 0.211 0.000 1.728 125 A CA 0.462 52.597 52.037 0.164 0.000 1.383 125 A CB -1.442 17.587 19.000 0.048 0.000 1.097 125 A HN 0.270 nan 8.150 nan 0.000 0.634 126 T N -3.911 110.724 114.554 0.135 0.000 2.843 126 T HA 0.556 4.907 4.350 0.000 0.000 0.302 126 T C -2.744 171.511 174.700 -0.743 0.000 1.232 126 T CA -1.471 60.492 62.100 -0.227 0.000 1.009 126 T CB 1.610 70.456 68.868 -0.037 0.000 1.254 126 T HN -0.097 nan 8.240 nan 0.000 0.504 127 P HA 0.006 nan 4.420 nan 0.000 0.225 127 P C 1.317 178.421 177.300 -0.328 0.000 1.148 127 P CA 0.675 63.264 63.100 -0.852 0.000 0.779 127 P CB 0.138 31.540 31.700 -0.496 0.000 0.780 128 K N -1.125 119.123 120.400 -0.253 0.000 2.209 128 K HA -0.132 4.188 4.320 0.000 0.000 0.204 128 K C 0.308 176.630 176.600 -0.464 0.000 1.048 128 K CA 1.120 57.221 56.287 -0.311 0.000 0.940 128 K CB -0.207 32.121 32.500 -0.287 0.000 0.729 128 K HN 0.181 nan 8.250 nan 0.000 0.451 129 W N 1.966 123.249 121.300 -0.028 0.000 2.764 129 W HA 0.238 4.898 4.660 0.000 0.000 0.427 129 W C -0.400 176.183 176.519 0.107 0.000 0.896 129 W CA -0.932 56.458 57.345 0.074 0.000 2.307 129 W CB 0.395 29.957 29.460 0.171 0.000 1.192 129 W HN -0.197 nan 8.180 nan 0.000 0.731 130 K N 1.961 122.470 120.400 0.182 0.000 2.419 130 K HA -0.023 4.297 4.320 0.000 0.000 0.282 130 K C 0.852 177.558 176.600 0.177 0.000 1.056 130 K CA 0.695 57.126 56.287 0.241 0.000 1.035 130 K CB -0.207 32.410 32.500 0.195 0.000 0.921 130 K HN 0.163 nan 8.250 nan 0.000 0.472 131 N N 3.145 121.958 118.700 0.188 0.000 2.753 131 N HA -0.222 4.518 4.740 0.000 0.000 0.251 131 N C -0.437 175.170 175.510 0.162 0.000 1.097 131 N CA 1.271 54.403 53.050 0.136 0.000 0.786 131 N CB -0.705 37.833 38.487 0.085 0.000 1.137 131 N HN 0.714 nan 8.380 nan 0.000 0.566 132 R N -0.496 120.151 120.500 0.245 0.000 2.509 132 R HA 0.356 4.696 4.340 0.000 0.000 0.297 132 R C -0.131 176.400 176.300 0.385 0.000 0.951 132 R CA -0.215 56.069 56.100 0.308 0.000 1.103 132 R CB 0.994 31.492 30.300 0.331 0.000 1.283 132 R HN 0.131 nan 8.270 nan 0.000 0.534 133 I N 0.234 120.985 120.570 0.301 0.000 2.512 133 I HA 0.450 4.621 4.170 0.000 0.000 0.287 133 I C -0.524 175.697 176.117 0.173 0.000 1.069 133 I CA -0.658 60.739 61.300 0.162 0.000 1.056 133 I CB 1.785 39.829 38.000 0.074 0.000 1.229 133 I HN 0.046 nan 8.210 nan 0.000 0.429 134 G N 5.993 114.883 108.800 0.151 0.000 2.434 134 G HA2 0.626 4.586 3.960 0.000 0.000 0.330 134 G HA3 0.626 4.586 3.960 0.000 0.000 0.330 134 G C -1.676 173.340 174.900 0.194 0.000 1.155 134 G CA -0.387 44.870 45.100 0.260 0.000 0.917 134 G HN 0.754 nan 8.290 nan 0.000 0.493 135 Y N -2.184 118.127 120.300 0.017 0.000 2.656 135 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 135 Y C -1.240 174.511 175.900 -0.247 0.000 1.179 135 Y CA -1.665 56.332 58.100 -0.171 0.000 1.050 135 Y CB 1.394 39.668 38.460 -0.310 0.000 1.308 135 Y HN 0.417 nan 8.280 nan 0.000 0.456 136 V N 3.290 122.995 119.914 -0.347 0.000 2.289 136 V HA 0.299 4.419 4.120 0.000 0.000 0.272 136 V C -1.836 173.952 176.094 -0.510 0.000 1.026 136 V CA -1.486 60.592 62.300 -0.370 0.000 0.807 136 V CB 1.110 32.818 31.823 -0.190 0.000 1.044 136 V HN 0.816 nan 8.190 nan 0.000 0.443 137 P HA -0.109 nan 4.420 nan 0.000 0.225 137 P C 1.194 178.460 177.300 -0.056 0.000 1.148 137 P CA 1.332 64.228 63.100 -0.341 0.000 0.779 137 P CB 0.222 31.858 31.700 -0.106 0.000 0.780 138 T N -5.010 109.504 114.554 -0.065 0.000 3.060 138 T HA 0.111 4.461 4.350 0.000 0.000 0.249 138 T C 0.972 175.702 174.700 0.050 0.000 1.079 138 T CA -0.213 61.892 62.100 0.009 0.000 1.013 138 T CB -0.614 68.243 68.868 -0.017 0.000 0.975 138 T HN -0.031 nan 8.240 nan 0.000 0.518 139 S N 0.431 116.164 115.700 0.055 0.000 2.549 139 S HA 0.458 4.929 4.470 0.000 0.000 0.283 139 S C 1.728 176.431 174.600 0.172 0.000 1.320 139 S CA -0.055 58.207 58.200 0.103 0.000 1.058 139 S CB 0.520 63.775 63.200 0.091 0.000 0.882 139 S HN 0.491 nan 8.310 nan 0.000 0.498 140 G N 3.444 112.326 108.800 0.136 0.000 2.402 140 G HA2 -0.064 3.896 3.960 0.000 0.000 0.216 140 G HA3 -0.064 3.896 3.960 0.000 0.000 0.216 140 G C 1.545 176.530 174.900 0.141 0.000 1.162 140 G CA 0.698 45.874 45.100 0.127 0.000 0.777 140 G HN 0.961 nan 8.290 nan 0.000 0.539 141 A N 0.140 123.054 122.820 0.157 0.000 2.019 141 A HA 0.102 4.422 4.320 0.000 0.000 0.219 141 A C 2.097 179.787 177.584 0.176 0.000 1.164 141 A CA 1.323 53.449 52.037 0.148 0.000 0.644 141 A CB -0.473 18.621 19.000 0.157 0.000 0.805 141 A HN 0.370 nan 8.150 nan 0.000 0.449 142 F N -0.208 119.791 119.950 0.082 0.000 2.186 142 F HA -0.074 4.454 4.527 0.000 0.000 0.299 142 F C 1.757 177.628 175.800 0.117 0.000 1.090 142 F CA 1.396 59.466 58.000 0.118 0.000 1.307 142 F CB -0.179 38.893 39.000 0.120 0.000 1.019 142 F HN 0.202 nan 8.300 nan 0.000 0.489 143 L N 0.302 121.604 121.223 0.131 0.000 2.093 143 L HA -0.129 4.211 4.340 0.000 0.000 0.208 143 L C 2.303 179.157 176.870 -0.027 0.000 1.085 143 L CA 1.638 56.498 54.840 0.035 0.000 0.755 143 L CB -0.737 41.374 42.059 0.086 0.000 0.904 143 L HN 0.013 nan 8.230 nan 0.000 0.435 144 E N -0.758 119.441 120.200 -0.002 0.000 2.150 144 E HA -0.261 4.089 4.350 0.000 0.000 0.193 144 E C 2.057 178.614 176.600 -0.073 0.000 0.985 144 E CA 0.952 57.341 56.400 -0.018 0.000 0.814 144 E CB -0.039 29.666 29.700 0.009 0.000 0.752 144 E HN 0.521 nan 8.360 nan 0.000 0.466 145 Q N 0.948 120.680 119.800 -0.114 0.000 2.084 145 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 145 Q C 2.081 177.921 176.000 -0.266 0.000 0.978 145 Q CA 1.167 56.851 55.803 -0.199 0.000 0.844 145 Q CB -0.276 28.335 28.738 -0.213 0.000 0.898 145 Q HN 0.287 nan 8.270 nan 0.000 0.426 146 I N -0.649 119.774 120.570 -0.245 0.000 2.179 146 I HA -0.268 3.902 4.170 0.000 0.000 0.242 146 I C 2.054 178.092 176.117 -0.132 0.000 1.088 146 I CA 1.042 62.231 61.300 -0.185 0.000 1.357 146 I CB -0.395 37.517 38.000 -0.148 0.000 1.051 146 I HN 0.079 nan 8.210 nan 0.000 0.409 147 V N 1.197 121.056 119.914 -0.090 0.000 2.332 147 V HA -0.326 3.794 4.120 0.000 0.000 0.248 147 V C 2.713 178.776 176.094 -0.052 0.000 1.055 147 V CA 2.094 64.370 62.300 -0.040 0.000 1.038 147 V CB -1.090 30.726 31.823 -0.013 0.000 0.651 147 V HN 0.513 nan 8.190 nan 0.000 0.450 148 A N -0.204 122.563 122.820 -0.088 0.000 1.898 148 A HA -0.138 4.183 4.320 0.000 0.000 0.216 148 A C 2.179 179.688 177.584 -0.125 0.000 1.181 148 A CA 1.760 53.740 52.037 -0.095 0.000 0.620 148 A CB -0.522 18.411 19.000 -0.112 0.000 0.819 148 A HN 0.503 nan 8.150 nan 0.000 0.442 149 I N -0.357 120.100 120.570 -0.188 0.000 2.286 149 I HA -0.213 3.957 4.170 0.000 0.000 0.248 149 I C 2.269 178.318 176.117 -0.114 0.000 1.115 149 I CA 1.009 62.183 61.300 -0.211 0.000 1.392 149 I CB -0.228 37.572 38.000 -0.334 0.000 1.065 149 I HN 0.152 nan 8.210 nan 0.000 0.418 150 V N 0.769 120.643 119.914 -0.067 0.000 2.358 150 V HA -0.250 3.870 4.120 0.000 0.000 0.246 150 V C 2.374 178.469 176.094 0.001 0.000 1.047 150 V CA 1.744 64.044 62.300 0.001 0.000 1.035 150 V CB -0.592 31.273 31.823 0.071 0.000 0.658 150 V HN 0.380 nan 8.190 nan 0.000 0.452 151 K N -0.323 120.068 120.400 -0.014 0.000 2.103 151 K HA -0.007 4.313 4.320 0.000 0.000 0.204 151 K C 1.936 178.519 176.600 -0.027 0.000 1.052 151 K CA 1.167 57.446 56.287 -0.013 0.000 0.945 151 K CB -0.103 32.389 32.500 -0.013 0.000 0.722 151 K HN 0.366 nan 8.250 nan 0.000 0.443 152 L N 0.030 121.224 121.223 -0.049 0.000 2.463 152 L HA 0.022 4.362 4.340 0.000 0.000 0.219 152 L C 1.649 178.486 176.870 -0.055 0.000 1.088 152 L CA 0.510 55.317 54.840 -0.055 0.000 0.849 152 L CB 0.260 42.272 42.059 -0.078 0.000 1.012 152 L HN -0.052 nan 8.230 nan 0.000 0.468 153 K N -0.404 119.961 120.400 -0.058 0.000 2.502 153 K HA 0.433 4.753 4.320 0.000 0.000 0.211 153 K C 0.539 177.124 176.600 -0.026 0.000 1.259 153 K CA 0.728 56.986 56.287 -0.050 0.000 0.983 153 K CB 1.659 34.113 32.500 -0.076 0.000 1.054 153 K HN 0.152 nan 8.250 nan 0.000 0.572 154 G N 1.742 110.534 108.800 -0.014 0.000 2.570 154 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 154 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 154 G C 0.187 175.104 174.900 0.029 0.000 1.257 154 G CA -0.087 45.019 45.100 0.009 0.000 0.846 154 G HN 0.053 nan 8.290 nan 0.000 0.627 155 E N -0.039 120.197 120.200 0.061 0.000 2.274 155 E HA 0.056 4.406 4.350 0.000 0.000 0.194 155 E C 2.530 179.167 176.600 0.060 0.000 0.996 155 E CA 1.694 58.151 56.400 0.094 0.000 0.840 155 E CB -0.183 29.613 29.700 0.160 0.000 0.772 155 E HN 0.955 nan 8.360 nan 0.000 0.491 156 A N 1.188 124.036 122.820 0.045 0.000 1.898 156 A HA -0.002 4.318 4.320 0.000 0.000 0.216 156 A C 2.369 179.979 177.584 0.043 0.000 1.181 156 A CA 1.454 53.516 52.037 0.041 0.000 0.620 156 A CB -0.573 18.446 19.000 0.032 0.000 0.819 156 A HN 0.379 nan 8.150 nan 0.000 0.442 157 A N -0.303 122.535 122.820 0.029 0.000 1.969 157 A HA 0.263 4.583 4.320 0.000 0.000 0.218 157 A C 2.406 180.020 177.584 0.050 0.000 1.169 157 A CA 1.747 53.800 52.037 0.027 0.000 0.635 157 A CB -0.754 18.238 19.000 -0.014 0.000 0.810 157 A HN 0.916 nan 8.150 nan 0.000 0.445 158 A N -0.489 122.352 122.820 0.035 0.000 1.897 158 A HA 0.046 4.366 4.320 0.000 0.000 0.215 158 A C 2.067 179.724 177.584 0.121 0.000 1.181 158 A CA 1.586 53.658 52.037 0.058 0.000 0.620 158 A CB -0.535 18.465 19.000 -0.000 0.000 0.821 158 A HN 0.631 nan 8.150 nan 0.000 0.443 159 L N -0.093 121.175 121.223 0.075 0.000 2.156 159 L HA -0.030 4.310 4.340 0.000 0.000 0.208 159 L C 2.182 179.102 176.870 0.083 0.000 1.095 159 L CA 2.235 57.113 54.840 0.063 0.000 0.770 159 L CB -0.486 41.597 42.059 0.040 0.000 0.914 159 L HN 0.425 nan 8.230 nan 0.000 0.439 160 K N -1.539 118.923 120.400 0.104 0.000 2.057 160 K HA -0.256 4.064 4.320 0.000 0.000 0.207 160 K C 2.098 178.797 176.600 0.164 0.000 1.049 160 K CA 1.757 58.112 56.287 0.113 0.000 0.931 160 K CB -0.469 32.096 32.500 0.108 0.000 0.714 160 K HN 0.458 nan 8.250 nan 0.000 0.440 161 W N 1.702 122.997 121.300 -0.009 0.000 2.354 161 W HA -0.147 4.513 4.660 0.000 0.000 0.315 161 W C 1.668 178.173 176.519 -0.023 0.000 1.206 161 W CA 1.359 58.697 57.345 -0.012 0.000 1.290 161 W CB -0.537 28.898 29.460 -0.042 0.000 1.152 161 W HN -0.016 nan 8.180 nan 0.000 0.489 162 L N 0.600 121.830 121.223 0.012 0.000 2.079 162 L HA -0.252 4.088 4.340 0.000 0.000 0.210 162 L C 2.481 179.247 176.870 -0.173 0.000 1.081 162 L CA 1.648 56.387 54.840 -0.168 0.000 0.752 162 L CB -0.826 41.226 42.059 -0.012 0.000 0.896 162 L HN -0.031 nan 8.230 nan 0.000 0.433 163 K N -0.226 120.129 120.400 -0.075 0.000 2.103 163 K HA -0.062 4.258 4.320 0.000 0.000 0.204 163 K C 2.126 178.664 176.600 -0.102 0.000 1.052 163 K CA 1.184 57.427 56.287 -0.073 0.000 0.945 163 K CB -0.351 32.139 32.500 -0.018 0.000 0.722 163 K HN 0.379 nan 8.250 nan 0.000 0.443 164 G N 1.245 110.014 108.800 -0.051 0.000 2.421 164 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 164 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 164 G C 1.464 176.333 174.900 -0.051 0.000 1.143 164 G CA 0.276 45.410 45.100 0.057 0.000 0.784 164 G HN 0.073 nan 8.290 nan 0.000 0.541 165 L N -0.261 120.769 121.223 -0.322 0.000 2.131 165 L HA 0.092 4.432 4.340 0.000 0.000 0.206 165 L C 2.700 179.321 176.870 -0.415 0.000 1.087 165 L CA 1.010 55.543 54.840 -0.512 0.000 0.767 165 L CB -0.119 41.311 42.059 -1.048 0.000 0.917 165 L HN 0.151 nan 8.230 nan 0.000 0.441 166 K N 0.178 120.375 120.400 -0.338 0.000 2.280 166 K HA -0.191 4.129 4.320 0.000 0.000 0.202 166 K C 1.931 178.426 176.600 -0.176 0.000 1.047 166 K CA 1.349 57.535 56.287 -0.168 0.000 0.942 166 K CB 0.010 32.431 32.500 -0.131 0.000 0.739 166 K HN 0.125 nan 8.250 nan 0.000 0.457 167 E N -0.937 119.071 120.200 -0.319 0.000 2.045 167 E HA -0.016 4.334 4.350 0.000 0.000 0.190 167 E C 1.684 177.953 176.600 -0.551 0.000 0.968 167 E CA 1.108 57.181 56.400 -0.546 0.000 0.813 167 E CB -0.104 29.016 29.700 -0.966 0.000 0.780 167 E HN 0.456 nan 8.360 nan 0.000 0.455 168 Y N -0.208 120.100 120.300 0.013 0.000 2.476 168 Y HA 0.277 4.827 4.550 0.000 0.000 0.283 168 Y C 1.533 177.486 175.900 0.090 0.000 1.109 168 Y CA 0.149 58.283 58.100 0.056 0.000 1.246 168 Y CB -0.131 38.382 38.460 0.087 0.000 1.068 168 Y HN -0.058 nan 8.280 nan 0.000 0.552 169 G N 0.792 109.707 108.800 0.190 0.000 2.563 169 G HA2 0.435 4.395 3.960 0.000 0.000 0.283 169 G HA3 0.435 4.395 3.960 0.000 0.000 0.283 169 G C -0.725 174.299 174.900 0.206 0.000 1.309 169 G CA -0.702 44.545 45.100 0.246 0.000 1.022 169 G HN 0.023 nan 8.290 nan 0.000 0.501 170 K N 1.333 121.794 120.400 0.103 0.000 2.376 170 K HA 0.344 4.664 4.320 0.000 0.000 0.257 170 K C -2.605 173.545 176.600 -0.751 0.000 0.939 170 K CA -1.552 54.585 56.287 -0.250 0.000 0.809 170 K CB 2.855 35.192 32.500 -0.271 0.000 1.121 170 K HN 0.303 nan 8.250 nan 0.000 0.425 171 P HA 0.154 nan 4.420 nan 0.000 0.277 171 P C -1.313 175.376 177.300 -1.018 0.000 1.240 171 P CA -0.185 62.222 63.100 -1.154 0.000 0.798 171 P CB 0.597 31.846 31.700 -0.752 0.000 0.979 172 Y N -0.461 119.535 120.300 -0.507 0.000 2.477 172 Y HA 0.414 4.964 4.550 0.000 0.000 0.347 172 Y C 1.455 177.195 175.900 -0.267 0.000 0.981 172 Y CA -0.718 57.189 58.100 -0.322 0.000 1.033 172 Y CB 1.729 40.014 38.460 -0.292 0.000 1.245 172 Y HN 0.408 nan 8.280 nan 0.000 0.455 173 A N 2.499 125.300 122.820 -0.032 0.000 1.940 173 A HA -0.024 4.296 4.320 0.000 0.000 0.219 173 A C 0.433 177.984 177.584 -0.055 0.000 1.176 173 A CA 1.545 53.548 52.037 -0.057 0.000 0.631 173 A CB -0.142 18.835 19.000 -0.037 0.000 0.814 173 A HN 0.699 nan 8.150 nan 0.000 0.446 174 K N -2.907 117.459 120.400 -0.057 0.000 2.555 174 K HA 0.288 4.608 4.320 0.000 0.000 0.279 174 K C -0.269 176.217 176.600 -0.190 0.000 0.986 174 K CA -0.675 55.556 56.287 -0.094 0.000 0.880 174 K CB 0.875 33.341 32.500 -0.055 0.000 1.474 174 K HN -0.021 nan 8.250 nan 0.000 0.433 175 N N 0.579 119.099 118.700 -0.300 0.000 2.223 175 N HA -0.144 4.596 4.740 0.000 0.000 0.185 175 N C 1.446 176.604 175.510 -0.586 0.000 1.016 175 N CA 1.874 54.595 53.050 -0.548 0.000 0.863 175 N CB -0.030 37.878 38.487 -0.966 0.000 0.983 175 N HN 0.602 nan 8.380 nan 0.000 0.429 176 S N 0.062 115.518 115.700 -0.406 0.000 2.406 176 S HA -0.014 4.456 4.470 0.000 0.000 0.228 176 S C 2.149 176.600 174.600 -0.248 0.000 1.020 176 S CA 0.605 58.667 58.200 -0.230 0.000 0.965 176 S CB -0.496 62.700 63.200 -0.006 0.000 0.798 176 S HN 0.005 nan 8.310 nan 0.000 0.488 177 V N 2.142 121.918 119.914 -0.229 0.000 2.453 177 V HA 0.044 4.165 4.120 0.000 0.000 0.247 177 V C 3.062 178.902 176.094 -0.424 0.000 1.048 177 V CA 1.396 63.563 62.300 -0.222 0.000 1.049 177 V CB -1.284 30.478 31.823 -0.102 0.000 0.672 177 V HN 0.645 nan 8.190 nan 0.000 0.457 178 A N -0.135 122.354 122.820 -0.551 0.000 1.968 178 A HA -0.119 4.201 4.320 0.000 0.000 0.217 178 A C 2.111 179.347 177.584 -0.579 0.000 1.169 178 A CA 1.686 53.199 52.037 -0.873 0.000 0.638 178 A CB -0.415 18.209 19.000 -0.626 0.000 0.812 178 A HN 0.432 nan 8.150 nan 0.000 0.446 179 L N -0.532 120.431 121.223 -0.433 0.000 2.027 179 L HA -0.106 4.234 4.340 0.000 0.000 0.206 179 L C 2.376 179.039 176.870 -0.345 0.000 1.074 179 L CA 2.619 57.254 54.840 -0.342 0.000 0.745 179 L CB -0.799 41.066 42.059 -0.325 0.000 0.898 179 L HN 0.421 nan 8.230 nan 0.000 0.433 180 Q N -0.238 119.339 119.800 -0.370 0.000 2.226 180 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 180 Q C 2.038 177.905 176.000 -0.221 0.000 0.975 180 Q CA 1.630 57.248 55.803 -0.309 0.000 0.866 180 Q CB -0.339 28.248 28.738 -0.251 0.000 0.915 180 Q HN 0.612 nan 8.270 nan 0.000 0.440 181 A N -0.878 121.769 122.820 -0.288 0.000 1.930 181 A HA -0.096 4.224 4.320 0.000 0.000 0.217 181 A C 2.153 179.647 177.584 -0.150 0.000 1.175 181 A CA 1.550 53.445 52.037 -0.237 0.000 0.627 181 A CB -0.584 18.134 19.000 -0.470 0.000 0.815 181 A HN 0.258 nan 8.150 nan 0.000 0.443 182 V N -0.126 119.685 119.914 -0.172 0.000 2.323 182 V HA -0.173 3.947 4.120 0.000 0.000 0.244 182 V C 2.484 178.562 176.094 -0.026 0.000 1.041 182 V CA 2.137 64.391 62.300 -0.077 0.000 1.025 182 V CB -0.741 31.035 31.823 -0.079 0.000 0.656 182 V HN 0.646 nan 8.190 nan 0.000 0.451 183 E N 0.958 121.135 120.200 -0.040 0.000 2.265 183 E HA -0.182 4.168 4.350 0.000 0.000 0.196 183 E C 1.803 178.429 176.600 0.043 0.000 0.996 183 E CA 1.095 57.517 56.400 0.036 0.000 0.832 183 E CB -0.331 29.384 29.700 0.025 0.000 0.756 183 E HN 0.568 nan 8.360 nan 0.000 0.491 184 N N -0.761 117.937 118.700 -0.003 0.000 2.354 184 N HA 0.050 4.791 4.740 0.000 0.000 0.179 184 N C 0.905 176.422 175.510 0.013 0.000 1.021 184 N CA 1.190 54.244 53.050 0.007 0.000 0.887 184 N CB 0.486 38.965 38.487 -0.013 0.000 0.974 184 N HN 0.286 nan 8.380 nan 0.000 0.437 185 G N -0.125 108.682 108.800 0.012 0.000 2.144 185 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 185 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 185 G C 0.762 175.676 174.900 0.023 0.000 0.988 185 G CA 0.389 45.498 45.100 0.015 0.000 0.659 185 G HN 0.372 nan 8.290 nan 0.000 0.522 186 E N -0.556 119.657 120.200 0.023 0.000 2.008 186 E HA 0.206 4.556 4.350 0.000 0.000 0.191 186 E C 1.486 178.124 176.600 0.063 0.000 0.986 186 E CA 1.553 57.978 56.400 0.041 0.000 0.807 186 E CB 0.035 29.764 29.700 0.047 0.000 0.766 186 E HN 0.867 nan 8.360 nan 0.000 0.450 187 V N -0.146 119.810 119.914 0.070 0.000 2.769 187 V HA 0.215 4.335 4.120 0.000 0.000 0.312 187 V C 0.064 176.218 176.094 0.101 0.000 1.058 187 V CA -0.713 61.649 62.300 0.103 0.000 0.952 187 V CB 1.820 33.727 31.823 0.141 0.000 1.019 187 V HN -0.089 nan 8.190 nan 0.000 0.445 188 D N 1.902 122.392 120.400 0.151 0.000 2.117 188 D HA 0.243 4.883 4.640 0.000 0.000 0.197 188 D C 0.761 177.176 176.300 0.191 0.000 0.987 188 D CA 2.431 56.546 54.000 0.192 0.000 0.829 188 D CB 0.118 41.085 40.800 0.278 0.000 0.961 188 D HN 1.070 nan 8.370 nan 0.000 0.460 189 A N -1.292 121.618 122.820 0.149 0.000 2.568 189 A HA 0.857 5.177 4.320 0.000 0.000 0.291 189 A C -1.663 175.892 177.584 -0.049 0.000 1.159 189 A CA -0.042 52.023 52.037 0.046 0.000 0.679 189 A CB 1.473 20.468 19.000 -0.009 0.000 1.285 189 A HN 0.201 nan 8.150 nan 0.000 0.428 190 A N -0.510 122.230 122.820 -0.133 0.000 2.594 190 A HA 0.592 4.912 4.320 0.000 0.000 0.296 190 A C -2.050 175.429 177.584 -0.175 0.000 1.056 190 A CA -0.507 51.443 52.037 -0.145 0.000 0.693 190 A CB 0.637 19.540 19.000 -0.161 0.000 1.278 190 A HN 1.078 nan 8.150 nan 0.000 0.408 191 L N 2.802 123.952 121.223 -0.122 0.000 2.281 191 L HA 0.679 5.019 4.340 0.000 0.000 0.285 191 L C 0.385 177.223 176.870 -0.052 0.000 1.074 191 L CA 0.314 55.115 54.840 -0.065 0.000 0.817 191 L CB -0.023 42.087 42.059 0.085 0.000 1.168 191 L HN 0.716 nan 8.230 nan 0.000 0.434 192 I N -0.464 120.052 120.570 -0.090 0.000 3.493 192 I HA 0.634 4.804 4.170 0.000 0.000 0.315 192 I C -0.666 175.401 176.117 -0.083 0.000 1.202 192 I CA -1.137 60.086 61.300 -0.128 0.000 0.943 192 I CB 2.029 39.887 38.000 -0.236 0.000 1.349 192 I HN 0.225 nan 8.210 nan 0.000 0.480 193 N N 2.612 121.253 118.700 -0.099 0.000 2.492 193 N HA 0.213 4.953 4.740 0.000 0.000 0.289 193 N C 0.557 176.029 175.510 -0.063 0.000 1.133 193 N CA -0.457 52.575 53.050 -0.030 0.000 0.961 193 N CB 1.104 39.590 38.487 -0.002 0.000 1.186 193 N HN 0.800 nan 8.380 nan 0.000 0.493 194 N N 1.659 120.404 118.700 0.074 0.000 2.142 194 N HA -0.229 4.511 4.740 0.000 0.000 0.186 194 N C 1.431 177.116 175.510 0.292 0.000 1.023 194 N CA 1.620 54.795 53.050 0.208 0.000 0.852 194 N CB -0.634 38.098 38.487 0.409 0.000 0.998 194 N HN 0.735 nan 8.380 nan 0.000 0.424 195 Y N -1.029 119.412 120.300 0.235 0.000 2.569 195 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 195 Y C 1.792 177.759 175.900 0.111 0.000 1.144 195 Y CA 0.183 58.342 58.100 0.098 0.000 1.321 195 Y CB -1.027 37.360 38.460 -0.122 0.000 0.982 195 Y HN -0.108 nan 8.280 nan 0.000 0.558 196 Y N -1.018 119.068 120.300 -0.357 0.000 2.163 196 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 196 Y C 2.381 178.313 175.900 0.054 0.000 1.136 196 Y CA 1.555 59.554 58.100 -0.167 0.000 1.147 196 Y CB -0.814 37.490 38.460 -0.261 0.000 0.987 196 Y HN 0.333 nan 8.280 nan 0.000 0.509 197 W N 0.440 121.793 121.300 0.089 0.000 2.354 197 W HA -0.226 4.434 4.660 -0.000 0.000 0.315 197 W C 2.309 178.880 176.519 0.087 0.000 1.206 197 W CA 2.458 59.835 57.345 0.054 0.000 1.290 197 W CB -0.788 28.619 29.460 -0.088 0.000 1.152 197 W HN 0.168 nan 8.180 nan 0.000 0.489 198 H N -0.533 118.735 119.070 0.331 0.000 2.390 198 H HA -0.149 4.407 4.556 0.000 0.000 0.298 198 H C 2.252 177.632 175.328 0.088 0.000 1.106 198 H CA 2.411 58.567 56.048 0.181 0.000 1.297 198 H CB -0.603 29.284 29.762 0.209 0.000 1.375 198 H HN 0.233 nan 8.280 nan 0.000 0.509 199 A N -0.053 122.886 122.820 0.198 0.000 1.970 199 A HA -0.096 4.224 4.320 0.000 0.000 0.216 199 A C 2.026 179.663 177.584 0.088 0.000 1.170 199 A CA 0.931 53.068 52.037 0.166 0.000 0.645 199 A CB -0.615 18.459 19.000 0.124 0.000 0.816 199 A HN 0.453 nan 8.150 nan 0.000 0.447 200 F N 1.018 120.899 119.950 -0.114 0.000 2.163 200 F HA 0.100 4.627 4.527 0.000 0.000 0.297 200 F C 2.322 177.961 175.800 -0.268 0.000 1.094 200 F CA 1.035 58.937 58.000 -0.164 0.000 1.290 200 F CB -0.325 38.573 39.000 -0.169 0.000 1.017 200 F HN 0.205 nan 8.300 nan 0.000 0.483 201 A N 0.272 122.775 122.820 -0.528 0.000 2.119 201 A HA -0.087 4.233 4.320 0.000 0.000 0.217 201 A C 2.283 179.618 177.584 -0.414 0.000 1.153 201 A CA 1.153 52.782 52.037 -0.681 0.000 0.692 201 A CB -0.790 17.547 19.000 -1.105 0.000 0.799 201 A HN 0.470 nan 8.150 nan 0.000 0.458 202 R N -0.346 120.011 120.500 -0.238 0.000 2.240 202 R HA 0.010 4.350 4.340 0.000 0.000 0.203 202 R C 1.490 177.697 176.300 -0.154 0.000 1.011 202 R CA 1.154 57.172 56.100 -0.137 0.000 1.007 202 R CB -0.049 30.247 30.300 -0.007 0.000 0.911 202 R HN 0.628 nan 8.270 nan 0.000 0.468 203 E N -0.338 119.742 120.200 -0.200 0.000 2.127 203 E HA -0.021 4.329 4.350 0.000 0.000 0.191 203 E C 1.501 177.958 176.600 -0.238 0.000 0.964 203 E CA 0.360 56.653 56.400 -0.179 0.000 0.832 203 E CB 0.350 29.964 29.700 -0.143 0.000 0.790 203 E HN 0.077 nan 8.360 nan 0.000 0.465 204 K N 0.142 120.307 120.400 -0.391 0.000 2.243 204 K HA 0.071 4.391 4.320 0.000 0.000 0.201 204 K C 0.686 177.119 176.600 -0.278 0.000 1.051 204 K CA 0.791 56.849 56.287 -0.381 0.000 0.970 204 K CB 0.517 32.642 32.500 -0.624 0.000 0.755 204 K HN 0.214 nan 8.250 nan 0.000 0.465 205 G N 1.000 109.633 108.800 -0.278 0.000 3.434 205 G HA2 -0.192 3.769 3.960 0.000 0.000 0.686 205 G HA3 -0.192 3.769 3.960 0.000 0.000 0.686 205 G C 0.375 175.145 174.900 -0.217 0.000 1.099 205 G CA -0.090 44.890 45.100 -0.201 0.000 0.931 205 G HN -0.037 nan 8.290 nan 0.000 0.520 206 V N 2.128 121.929 119.914 -0.189 0.000 2.370 206 V HA -0.261 3.859 4.120 0.000 0.000 0.252 206 V C 2.714 178.740 176.094 -0.113 0.000 1.068 206 V CA 3.397 65.601 62.300 -0.161 0.000 1.061 206 V CB -0.098 31.684 31.823 -0.068 0.000 0.656 206 V HN 0.919 nan 8.190 nan 0.000 0.455 207 Q N 0.393 120.134 119.800 -0.099 0.000 2.364 207 Q HA -0.108 4.233 4.340 0.000 0.000 0.207 207 Q C 1.667 177.582 176.000 -0.141 0.000 0.970 207 Q CA 2.086 57.836 55.803 -0.090 0.000 0.888 207 Q CB -0.449 28.251 28.738 -0.063 0.000 0.951 207 Q HN 0.894 nan 8.270 nan 0.000 0.469 208 N N -1.566 117.035 118.700 -0.165 0.000 2.336 208 N HA 0.084 4.824 4.740 0.000 0.000 0.189 208 N C -0.894 174.479 175.510 -0.228 0.000 1.113 208 N CA -0.229 52.711 53.050 -0.184 0.000 0.858 208 N CB 0.986 39.381 38.487 -0.154 0.000 0.970 208 N HN -0.070 nan 8.380 nan 0.000 0.471 209 V N 1.162 120.946 119.914 -0.217 0.000 2.435 209 V HA 0.117 4.238 4.120 0.000 0.000 0.290 209 V C 0.412 176.432 176.094 -0.124 0.000 1.030 209 V CA -0.595 61.640 62.300 -0.109 0.000 0.881 209 V CB 1.545 33.339 31.823 -0.049 0.000 0.983 209 V HN 0.309 nan 8.190 nan 0.000 0.445 210 H N 1.226 120.365 119.070 0.115 0.000 2.551 210 H HA 0.167 4.723 4.556 0.000 0.000 0.271 210 H C 0.692 176.061 175.328 0.069 0.000 0.984 210 H CA 0.142 56.242 56.048 0.087 0.000 1.164 210 H CB 0.739 30.541 29.762 0.067 0.000 1.437 210 H HN 0.523 nan 8.280 nan 0.000 0.550 211 T N 2.028 116.719 114.554 0.228 0.000 2.913 211 T HA 0.413 4.763 4.350 0.000 0.000 0.287 211 T C 0.586 175.295 174.700 0.016 0.000 1.008 211 T CA -0.484 61.682 62.100 0.110 0.000 1.067 211 T CB 1.604 70.621 68.868 0.249 0.000 0.996 211 T HN 0.108 nan 8.240 nan 0.000 0.513 212 R N 1.136 121.280 120.500 -0.593 0.000 2.799 212 R HA 0.524 4.865 4.340 0.000 0.000 0.270 212 R C -1.269 174.401 176.300 -1.051 0.000 1.010 212 R CA -0.804 54.775 56.100 -0.868 0.000 0.916 212 R CB 1.392 31.308 30.300 -0.640 0.000 1.228 212 R HN 0.502 nan 8.270 nan 0.000 0.469 213 L N 1.519 122.226 121.223 -0.861 0.000 2.309 213 L HA 0.476 4.816 4.340 0.000 0.000 0.282 213 L C 0.364 177.168 176.870 -0.109 0.000 1.036 213 L CA -0.731 53.783 54.840 -0.543 0.000 0.806 213 L CB 1.422 43.085 42.059 -0.659 0.000 1.220 213 L HN 0.479 nan 8.230 nan 0.000 0.429 214 N N 2.274 120.900 118.700 -0.123 0.000 2.321 214 N HA 0.424 5.164 4.740 0.000 0.000 0.299 214 N C -1.788 173.553 175.510 -0.282 0.000 1.048 214 N CA -0.401 52.649 53.050 0.000 0.000 0.836 214 N CB 1.679 40.183 38.487 0.028 0.000 1.269 214 N HN 0.249 nan 8.380 nan 0.000 0.486 215 F N 2.831 122.814 119.950 0.056 0.000 2.403 215 F HA 0.346 4.873 4.527 0.001 0.000 0.355 215 F C 1.387 177.219 175.800 0.053 0.000 1.119 215 F CA -0.827 57.199 58.000 0.044 0.000 1.007 215 F CB 1.612 40.638 39.000 0.043 0.000 1.194 215 F HN 0.207 nan 8.300 nan 0.000 0.443 216 V N 3.374 123.379 119.914 0.152 0.000 2.332 216 V HA -0.237 3.883 4.120 0.000 0.000 0.248 216 V C 1.463 177.684 176.094 0.210 0.000 1.055 216 V CA 1.659 64.046 62.300 0.145 0.000 1.038 216 V CB -0.682 31.150 31.823 0.015 0.000 0.651 216 V HN 0.914 nan 8.190 nan 0.000 0.450 217 R N -1.386 119.182 120.500 0.114 0.000 3.923 217 R HA -0.272 4.068 4.340 0.000 0.000 0.435 217 R C 0.793 177.063 176.300 -0.050 0.000 0.241 217 R CA 0.845 57.013 56.100 0.114 0.000 1.381 217 R CB -1.603 28.823 30.300 0.210 0.000 1.052 217 R HN 0.854 nan 8.270 nan 0.000 0.540 218 H N 2.247 121.318 119.070 0.002 0.000 2.529 218 H HA -0.209 4.348 4.556 0.000 0.000 0.319 218 H C -0.224 175.095 175.328 -0.016 0.000 1.072 218 H CA 1.494 57.537 56.048 -0.008 0.000 1.126 218 H CB -1.281 28.475 29.762 -0.009 0.000 1.474 218 H HN 0.663 nan 8.280 nan 0.000 0.406 219 R N -2.135 118.304 120.500 -0.102 0.000 3.875 219 R HA -0.186 4.154 4.340 0.000 0.000 0.321 219 R C -0.075 176.110 176.300 -0.192 0.000 1.196 219 R CA 1.259 57.292 56.100 -0.111 0.000 0.868 219 R CB -2.470 27.802 30.300 -0.047 0.000 1.333 219 R HN 0.742 nan 8.270 nan 0.000 0.522 220 D N 0.375 120.567 120.400 -0.347 0.000 2.357 220 D HA 0.185 4.825 4.640 0.000 0.000 0.242 220 D C -1.172 174.994 176.300 -0.223 0.000 1.153 220 D CA -1.627 52.173 54.000 -0.334 0.000 0.918 220 D CB 0.884 41.397 40.800 -0.478 0.000 1.181 220 D HN -0.142 nan 8.370 nan 0.000 0.435 221 P HA 0.050 nan 4.420 nan 0.000 0.225 221 P C 0.900 178.069 177.300 -0.217 0.000 1.148 221 P CA 0.775 63.743 63.100 -0.219 0.000 0.779 221 P CB 0.229 31.757 31.700 -0.286 0.000 0.780 222 G N -0.545 108.131 108.800 -0.207 0.000 2.920 222 G HA2 0.060 4.021 3.960 0.000 0.000 0.208 222 G HA3 0.060 4.021 3.960 0.000 0.000 0.208 222 G C 1.195 176.035 174.900 -0.100 0.000 1.159 222 G CA 0.498 45.510 45.100 -0.147 0.000 0.784 222 G HN 0.301 nan 8.290 nan 0.000 0.535 223 A N -0.013 122.740 122.820 -0.113 0.000 2.345 223 A HA 0.487 4.807 4.320 0.000 0.000 0.225 223 A C 0.819 178.363 177.584 -0.066 0.000 1.243 223 A CA -0.515 51.481 52.037 -0.068 0.000 0.875 223 A CB -0.067 18.879 19.000 -0.090 0.000 0.929 223 A HN 0.323 nan 8.150 nan 0.000 0.502 224 L N 1.166 122.342 121.223 -0.079 0.000 2.640 224 L HA 0.098 4.438 4.340 0.000 0.000 0.280 224 L C -0.390 176.434 176.870 -0.076 0.000 1.229 224 L CA 0.938 55.736 54.840 -0.070 0.000 0.919 224 L CB 0.317 42.331 42.059 -0.074 0.000 1.168 224 L HN 0.077 nan 8.230 nan 0.000 0.496 225 V N 4.839 124.688 119.914 -0.108 0.000 2.495 225 V HA 0.485 4.605 4.120 0.000 0.000 0.298 225 V C 0.159 176.079 176.094 -0.290 0.000 1.031 225 V CA -0.583 61.571 62.300 -0.244 0.000 0.871 225 V CB 1.936 33.518 31.823 -0.402 0.000 0.988 225 V HN 0.868 nan 8.190 nan 0.000 0.432 226 T N 4.549 118.933 114.554 -0.283 0.000 2.797 226 T HA 0.637 4.987 4.350 0.000 0.000 0.279 226 T C -0.871 173.658 174.700 -0.285 0.000 0.991 226 T CA -0.166 61.837 62.100 -0.162 0.000 0.979 226 T CB 0.700 69.541 68.868 -0.045 0.000 0.943 226 T HN 0.401 nan 8.240 nan 0.000 0.444 227 Y N 0.848 121.142 120.300 -0.010 0.000 2.403 227 Y HA 0.599 5.150 4.550 0.000 0.000 0.323 227 Y C 0.962 176.824 175.900 -0.063 0.000 1.226 227 Y CA -0.804 57.287 58.100 -0.016 0.000 1.235 227 Y CB 1.252 39.720 38.460 0.014 0.000 1.248 227 Y HN 0.536 nan 8.280 nan 0.000 0.489 228 S N -0.002 115.760 115.700 0.103 0.000 2.651 228 S HA 0.893 5.363 4.470 0.000 0.000 0.291 228 S C -0.260 174.338 174.600 -0.003 0.000 1.141 228 S CA -0.064 58.115 58.200 -0.035 0.000 1.027 228 S CB 0.981 64.133 63.200 -0.080 0.000 1.043 228 S HN 1.007 nan 8.310 nan 0.000 0.530 229 G N 0.480 109.220 108.800 -0.101 0.000 2.660 229 G HA2 0.773 4.733 3.960 0.000 0.000 0.290 229 G HA3 0.773 4.733 3.960 0.000 0.000 0.290 229 G C -1.521 173.346 174.900 -0.054 0.000 1.432 229 G CA -0.116 44.967 45.100 -0.029 0.000 0.807 229 G HN 1.155 nan 8.290 nan 0.000 0.485 230 A N -1.142 121.720 122.820 0.071 0.000 2.587 230 A HA 1.096 5.416 4.320 0.000 0.000 0.293 230 A C -0.377 177.300 177.584 0.154 0.000 1.087 230 A CA 0.129 52.225 52.037 0.098 0.000 0.692 230 A CB 1.570 20.685 19.000 0.192 0.000 1.291 230 A HN 2.520 nan 8.150 nan 0.000 0.407 231 A N -0.237 122.690 122.820 0.178 0.000 2.588 231 A HA 0.777 5.097 4.320 0.000 0.000 0.290 231 A C -1.583 176.121 177.584 0.200 0.000 1.136 231 A CA -0.434 51.732 52.037 0.216 0.000 0.681 231 A CB 0.963 20.128 19.000 0.276 0.000 1.282 231 A HN 1.610 nan 8.150 nan 0.000 0.421 232 V N 1.773 121.782 119.914 0.158 0.000 2.495 232 V HA 0.408 4.528 4.120 0.000 0.000 0.298 232 V C -0.458 175.689 176.094 0.090 0.000 1.031 232 V CA -0.781 61.587 62.300 0.114 0.000 0.871 232 V CB 1.424 33.301 31.823 0.090 0.000 0.988 232 V HN 0.708 nan 8.190 nan 0.000 0.432 233 L N 4.201 125.453 121.223 0.049 0.000 2.439 233 L HA 0.338 4.678 4.340 0.000 0.000 0.269 233 L C 1.476 178.356 176.870 0.016 0.000 1.179 233 L CA 0.413 55.264 54.840 0.017 0.000 0.828 233 L CB 0.156 42.187 42.059 -0.046 0.000 1.106 233 L HN 0.701 nan 8.230 nan 0.000 0.467 234 K N 0.691 121.101 120.400 0.016 0.000 2.366 234 K HA -0.049 4.271 4.320 0.000 0.000 0.198 234 K C 1.400 178.002 176.600 0.003 0.000 1.044 234 K CA 0.948 57.245 56.287 0.016 0.000 0.973 234 K CB 0.197 32.709 32.500 0.019 0.000 0.767 234 K HN 0.704 nan 8.250 nan 0.000 0.475 235 S N 0.067 115.761 115.700 -0.010 0.000 2.671 235 S HA 0.046 4.516 4.470 0.000 0.000 0.220 235 S C 0.550 175.136 174.600 -0.023 0.000 0.951 235 S CA -0.587 57.603 58.200 -0.018 0.000 0.932 235 S CB 0.157 63.340 63.200 -0.029 0.000 0.777 235 S HN 0.023 nan 8.310 nan 0.000 0.508 236 S N 0.807 116.497 115.700 -0.017 0.000 2.565 236 S HA 0.253 4.723 4.470 0.000 0.000 0.276 236 S C 0.956 175.551 174.600 -0.007 0.000 1.326 236 S CA -0.529 57.661 58.200 -0.018 0.000 1.045 236 S CB 0.737 63.932 63.200 -0.008 0.000 0.918 236 S HN 0.434 nan 8.310 nan 0.000 0.505 237 Q N 2.646 122.441 119.800 -0.009 0.000 2.391 237 Q HA 0.157 4.497 4.340 0.000 0.000 0.211 237 Q C -0.300 175.702 176.000 0.003 0.000 0.908 237 Q CA 0.602 56.404 55.803 -0.003 0.000 0.920 237 Q CB -0.152 28.583 28.738 -0.005 0.000 1.056 237 Q HN 0.693 nan 8.270 nan 0.000 0.523 238 N N 0.605 119.307 118.700 0.003 0.000 2.914 238 N HA 0.154 4.894 4.740 0.000 0.000 0.304 238 N C 0.269 175.792 175.510 0.023 0.000 1.727 238 N CA -0.086 52.972 53.050 0.012 0.000 0.986 238 N CB 0.815 39.308 38.487 0.010 0.000 1.297 238 N HN -0.034 nan 8.380 nan 0.000 0.490 239 K N -0.247 120.168 120.400 0.024 0.000 2.283 239 K HA -0.140 4.180 4.320 0.000 0.000 0.202 239 K C 0.882 177.510 176.600 0.047 0.000 1.048 239 K CA 0.988 57.295 56.287 0.033 0.000 0.948 239 K CB 0.222 32.739 32.500 0.028 0.000 0.742 239 K HN 0.346 nan 8.250 nan 0.000 0.458 240 D N 1.113 121.541 120.400 0.046 0.000 2.137 240 D HA -0.116 4.524 4.640 0.000 0.000 0.202 240 D C 1.492 177.842 176.300 0.084 0.000 0.970 240 D CA 1.094 55.128 54.000 0.056 0.000 0.837 240 D CB 0.305 41.130 40.800 0.043 0.000 0.981 240 D HN 0.154 nan 8.370 nan 0.000 0.475 241 E N -0.026 120.225 120.200 0.086 0.000 2.150 241 E HA -0.086 4.264 4.350 0.000 0.000 0.193 241 E C 2.101 178.799 176.600 0.163 0.000 0.985 241 E CA 0.741 57.222 56.400 0.136 0.000 0.814 241 E CB -0.089 29.675 29.700 0.108 0.000 0.752 241 E HN 0.360 nan 8.360 nan 0.000 0.466 242 A N 1.839 124.721 122.820 0.102 0.000 1.898 242 A HA -0.197 4.123 4.320 0.000 0.000 0.216 242 A C 1.946 179.612 177.584 0.137 0.000 1.181 242 A CA 1.301 53.397 52.037 0.098 0.000 0.620 242 A CB -0.220 18.816 19.000 0.060 0.000 0.819 242 A HN 0.030 nan 8.150 nan 0.000 0.442 243 K N -0.244 120.225 120.400 0.115 0.000 2.211 243 K HA -0.073 4.247 4.320 0.000 0.000 0.203 243 K C 1.859 178.536 176.600 0.128 0.000 1.050 243 K CA 1.281 57.631 56.287 0.104 0.000 0.945 243 K CB -0.100 32.448 32.500 0.080 0.000 0.732 243 K HN 0.408 nan 8.250 nan 0.000 0.451 244 K N -0.120 120.388 120.400 0.180 0.000 2.217 244 K HA -0.087 4.233 4.320 0.000 0.000 0.202 244 K C 1.811 178.593 176.600 0.303 0.000 1.051 244 K CA 0.752 57.191 56.287 0.254 0.000 0.952 244 K CB -0.051 32.634 32.500 0.308 0.000 0.736 244 K HN 0.045 nan 8.250 nan 0.000 0.453 245 F N 1.264 121.187 119.950 -0.045 0.000 2.128 245 F HA -0.155 4.372 4.527 0.000 0.000 0.295 245 F C 1.831 177.533 175.800 -0.163 0.000 1.100 245 F CA 0.977 58.703 58.000 -0.458 0.000 1.260 245 F CB -0.326 38.316 39.000 -0.597 0.000 1.009 245 F HN -0.313 nan 8.300 nan 0.000 0.476 246 V N 0.658 120.497 119.914 -0.124 0.000 2.407 246 V HA -0.252 3.868 4.120 0.000 0.000 0.248 246 V C 2.749 178.784 176.094 -0.099 0.000 1.055 246 V CA 1.648 63.849 62.300 -0.165 0.000 1.049 246 V CB -1.719 30.102 31.823 -0.003 0.000 0.662 246 V HN 0.453 nan 8.190 nan 0.000 0.455 247 A N -0.626 122.197 122.820 0.005 0.000 2.019 247 A HA -0.208 4.112 4.320 0.000 0.000 0.219 247 A C 2.071 179.684 177.584 0.049 0.000 1.164 247 A CA 1.811 53.872 52.037 0.041 0.000 0.644 247 A CB -0.607 18.448 19.000 0.092 0.000 0.805 247 A HN 0.535 nan 8.150 nan 0.000 0.449 248 F N 0.376 120.264 119.950 -0.104 0.000 2.149 248 F HA -0.008 4.520 4.527 0.000 0.000 0.294 248 F C 1.858 177.541 175.800 -0.196 0.000 1.095 248 F CA 1.354 59.300 58.000 -0.090 0.000 1.276 248 F CB -0.297 38.686 39.000 -0.029 0.000 1.023 248 F HN 0.120 nan 8.300 nan 0.000 0.480 249 L N 0.017 121.027 121.223 -0.354 0.000 2.079 249 L HA -0.226 4.114 4.340 0.000 0.000 0.210 249 L C 2.608 179.330 176.870 -0.245 0.000 1.081 249 L CA 1.379 55.979 54.840 -0.400 0.000 0.752 249 L CB -1.082 40.694 42.059 -0.472 0.000 0.896 249 L HN 0.271 nan 8.230 nan 0.000 0.433 250 A N -0.354 122.365 122.820 -0.169 0.000 2.081 250 A HA 0.216 4.536 4.320 0.000 0.000 0.214 250 A C 1.417 178.945 177.584 -0.094 0.000 1.158 250 A CA 0.643 52.626 52.037 -0.091 0.000 0.724 250 A CB -0.631 18.343 19.000 -0.044 0.000 0.826 250 A HN 0.342 nan 8.150 nan 0.000 0.463 251 G N -1.116 107.600 108.800 -0.139 0.000 2.599 251 G HA2 0.306 4.266 3.960 0.000 0.000 0.264 251 G HA3 0.306 4.266 3.960 0.000 0.000 0.264 251 G C 0.721 175.529 174.900 -0.152 0.000 1.200 251 G CA 0.112 45.145 45.100 -0.112 0.000 0.896 251 G HN 0.332 nan 8.290 nan 0.000 0.536 252 K N -0.414 119.941 120.400 -0.076 0.000 2.034 252 K HA -0.173 4.147 4.320 0.000 0.000 0.214 252 K C 2.082 178.609 176.600 -0.122 0.000 1.051 252 K CA 1.945 58.197 56.287 -0.058 0.000 0.931 252 K CB -0.006 32.488 32.500 -0.010 0.000 0.715 252 K HN 0.462 nan 8.250 nan 0.000 0.446 253 E N -0.703 119.395 120.200 -0.171 0.000 2.208 253 E HA -0.088 4.262 4.350 0.000 0.000 0.193 253 E C 1.970 178.301 176.600 -0.448 0.000 0.988 253 E CA 1.135 57.422 56.400 -0.187 0.000 0.828 253 E CB -0.174 29.511 29.700 -0.025 0.000 0.763 253 E HN 0.565 nan 8.360 nan 0.000 0.478 254 G N 0.981 109.253 108.800 -0.880 0.000 2.403 254 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 254 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 254 G C 1.523 176.194 174.900 -0.381 0.000 1.154 254 G CA 0.130 44.606 45.100 -1.040 0.000 0.784 254 G HN 0.129 nan 8.290 nan 0.000 0.538 255 Q N 0.271 119.916 119.800 -0.258 0.000 2.123 255 Q HA 0.023 4.363 4.340 0.000 0.000 0.199 255 Q C 2.699 178.664 176.000 -0.059 0.000 0.966 255 Q CA 0.683 56.418 55.803 -0.112 0.000 0.845 255 Q CB -0.169 28.527 28.738 -0.071 0.000 0.907 255 Q HN 0.452 nan 8.270 nan 0.000 0.439 256 R N 0.422 120.883 120.500 -0.065 0.000 2.092 256 R HA -0.042 4.298 4.340 0.000 0.000 0.231 256 R C 2.321 178.630 176.300 0.015 0.000 1.119 256 R CA 1.102 57.194 56.100 -0.013 0.000 0.970 256 R CB -0.354 29.941 30.300 -0.009 0.000 0.864 256 R HN 0.196 nan 8.270 nan 0.000 0.440 257 A N 1.613 124.439 122.820 0.009 0.000 1.883 257 A HA -0.156 4.164 4.320 0.000 0.000 0.217 257 A C 2.060 179.692 177.584 0.080 0.000 1.186 257 A CA 1.117 53.196 52.037 0.070 0.000 0.624 257 A CB -0.586 18.491 19.000 0.129 0.000 0.822 257 A HN 0.259 nan 8.150 nan 0.000 0.444 258 L N -0.576 120.681 121.223 0.058 0.000 2.027 258 L HA -0.074 4.266 4.340 0.000 0.000 0.206 258 L C 2.178 179.097 176.870 0.082 0.000 1.074 258 L CA 2.735 57.621 54.840 0.076 0.000 0.745 258 L CB -1.443 40.653 42.059 0.061 0.000 0.898 258 L HN 0.375 nan 8.230 nan 0.000 0.433 259 T N -0.192 114.404 114.554 0.071 0.000 3.163 259 T HA 0.107 4.457 4.350 0.000 0.000 0.260 259 T C 1.523 176.338 174.700 0.193 0.000 1.156 259 T CA 0.801 62.968 62.100 0.110 0.000 1.072 259 T CB -0.141 68.765 68.868 0.063 0.000 0.937 259 T HN 0.538 nan 8.240 nan 0.000 0.528 260 A N 0.035 122.943 122.820 0.147 0.000 2.115 260 A HA 0.288 4.608 4.320 0.000 0.000 0.211 260 A C 2.063 179.737 177.584 0.151 0.000 1.169 260 A CA 0.879 52.977 52.037 0.101 0.000 0.787 260 A CB 0.137 19.171 19.000 0.057 0.000 0.858 260 A HN 0.570 nan 8.150 nan 0.000 0.474 261 V N -3.968 116.086 119.914 0.234 0.000 3.497 261 V HA 0.455 4.576 4.120 0.000 0.000 0.272 261 V C 0.369 176.644 176.094 0.302 0.000 1.474 261 V CA 0.206 62.662 62.300 0.261 0.000 1.025 261 V CB -0.305 31.612 31.823 0.156 0.000 0.820 261 V HN 0.255 nan 8.190 nan 0.000 0.437 262 R N 1.544 122.157 120.500 0.188 0.000 2.589 262 R HA 0.790 5.130 4.340 0.000 0.000 0.293 262 R C 0.108 176.183 176.300 -0.375 0.000 0.963 262 R CA 0.245 56.308 56.100 -0.062 0.000 0.905 262 R CB 1.733 32.003 30.300 -0.050 0.000 1.144 262 R HN 0.282 nan 8.270 nan 0.000 0.459 263 A N 4.146 126.545 122.820 -0.702 0.000 3.163 263 A HA 0.233 4.553 4.320 0.000 0.000 0.283 263 A C -0.444 176.817 177.584 -0.538 0.000 1.412 263 A CA -0.285 51.149 52.037 -1.005 0.000 1.053 263 A CB -0.485 17.880 19.000 -1.058 0.000 1.082 263 A HN 0.731 nan 8.150 nan 0.000 0.639 264 E N -0.332 119.646 120.200 -0.370 0.000 2.248 264 E HA 0.345 4.696 4.350 0.000 0.000 0.272 264 E C -1.274 175.191 176.600 -0.225 0.000 1.008 264 E CA -0.634 55.633 56.400 -0.221 0.000 0.856 264 E CB 0.985 30.604 29.700 -0.135 0.000 1.120 264 E HN 0.521 nan 8.360 nan 0.000 0.397 265 Y N 1.872 122.126 120.300 -0.076 0.000 2.436 265 Y HA 0.141 4.691 4.550 -0.000 0.000 0.336 265 Y C -1.948 173.938 175.900 -0.023 0.000 1.049 265 Y CA -2.000 56.072 58.100 -0.047 0.000 1.294 265 Y CB 0.143 38.576 38.460 -0.044 0.000 1.179 265 Y HN 0.250 nan 8.280 nan 0.000 0.520 266 P HA 0.092 nan 4.420 nan 0.000 0.271 266 P C 0.258 177.610 177.300 0.087 0.000 1.216 266 P CA 0.028 63.167 63.100 0.066 0.000 0.771 266 P CB 0.844 32.565 31.700 0.034 0.000 0.864 267 L N 0.977 122.248 121.223 0.080 0.000 2.529 267 L HA 0.098 4.439 4.340 0.000 0.000 0.223 267 L C 1.138 178.021 176.870 0.022 0.000 1.113 267 L CA 0.265 55.153 54.840 0.079 0.000 0.861 267 L CB -0.263 41.863 42.059 0.111 0.000 1.012 267 L HN 0.467 nan 8.230 nan 0.000 0.461 268 N N 1.750 120.453 118.700 0.005 0.000 2.497 268 N HA 0.053 4.794 4.740 0.000 0.000 0.271 268 N C -1.604 173.860 175.510 -0.077 0.000 1.142 268 N CA -1.213 51.822 53.050 -0.027 0.000 0.965 268 N CB 1.697 40.181 38.487 -0.006 0.000 1.077 268 N HN -0.065 nan 8.380 nan 0.000 0.462 269 P HA -0.070 nan 4.420 nan 0.000 0.223 269 P C 0.163 177.262 177.300 -0.335 0.000 1.151 269 P CA 1.230 64.147 63.100 -0.304 0.000 0.787 269 P CB 0.170 31.616 31.700 -0.424 0.000 0.788 270 H N -0.754 118.317 119.070 0.002 0.000 2.538 270 H HA 0.262 4.818 4.556 -0.000 0.000 0.286 270 H C 0.368 175.695 175.328 -0.001 0.000 1.035 270 H CA -0.097 55.951 56.048 0.000 0.000 1.169 270 H CB 0.181 29.940 29.762 -0.005 0.000 1.417 270 H HN 0.023 nan 8.280 nan 0.000 0.567 271 V N 1.543 121.492 119.914 0.058 0.000 2.581 271 V HA 0.256 4.376 4.120 0.000 0.000 0.303 271 V C 0.252 176.365 176.094 0.032 0.000 1.041 271 V CA -0.874 61.451 62.300 0.042 0.000 0.907 271 V CB 2.727 34.564 31.823 0.023 0.000 0.994 271 V HN -0.102 nan 8.190 nan 0.000 0.442 272 V N 3.030 122.963 119.914 0.032 0.000 2.378 272 V HA 0.353 4.474 4.120 0.000 0.000 0.288 272 V C 0.458 176.572 176.094 0.032 0.000 1.016 272 V CA -0.319 61.999 62.300 0.030 0.000 0.840 272 V CB 1.672 33.512 31.823 0.028 0.000 0.994 272 V HN 0.971 nan 8.190 nan 0.000 0.431 273 S N 3.325 119.048 115.700 0.038 0.000 2.559 273 S HA 0.010 4.480 4.470 0.000 0.000 0.282 273 S C 1.538 176.176 174.600 0.064 0.000 1.336 273 S CA 0.494 58.737 58.200 0.071 0.000 1.037 273 S CB 0.882 64.117 63.200 0.058 0.000 0.853 273 S HN 1.046 nan 8.310 nan 0.000 0.523 274 T N 1.806 116.391 114.554 0.052 0.000 3.100 274 T HA 0.245 4.595 4.350 0.000 0.000 0.253 274 T C 0.308 174.886 174.700 -0.203 0.000 1.118 274 T CA 0.084 62.115 62.100 -0.115 0.000 1.058 274 T CB -0.391 68.337 68.868 -0.232 0.000 0.953 274 T HN 0.386 nan 8.240 nan 0.000 0.515 275 F N 1.775 121.706 119.950 -0.031 0.000 2.408 275 F HA 0.453 4.980 4.527 -0.000 0.000 0.325 275 F C 0.830 176.642 175.800 0.020 0.000 1.082 275 F CA -1.725 56.275 58.000 0.001 0.000 1.032 275 F CB 0.559 39.492 39.000 -0.111 0.000 1.259 275 F HN -0.145 nan 8.300 nan 0.000 0.503 276 N N 2.788 121.700 118.700 0.353 0.000 3.103 276 N HA 0.158 4.898 4.740 0.000 0.000 0.305 276 N C -1.088 174.561 175.510 0.230 0.000 1.232 276 N CA 0.233 53.448 53.050 0.276 0.000 1.190 276 N CB -0.263 38.422 38.487 0.330 0.000 1.461 276 N HN 0.344 nan 8.380 nan 0.000 0.538 277 L N 1.499 122.760 121.223 0.063 0.000 2.287 277 L HA 0.263 4.603 4.340 0.000 0.000 0.287 277 L C 1.088 177.986 176.870 0.046 0.000 1.022 277 L CA -0.846 53.964 54.840 -0.051 0.000 0.814 277 L CB 1.246 43.062 42.059 -0.405 0.000 1.217 277 L HN 0.298 nan 8.230 nan 0.000 0.420 278 E N 3.678 123.927 120.200 0.082 0.000 2.410 278 E HA 0.277 4.627 4.350 0.000 0.000 0.255 278 E C -2.477 174.193 176.600 0.116 0.000 1.194 278 E CA -1.946 54.486 56.400 0.053 0.000 0.955 278 E CB -0.140 29.538 29.700 -0.036 0.000 0.988 278 E HN 0.242 nan 8.360 nan 0.000 0.461 279 P HA 0.009 nan 4.420 nan 0.000 0.267 279 P C 0.510 177.839 177.300 0.048 0.000 1.205 279 P CA 0.121 63.260 63.100 0.065 0.000 0.765 279 P CB 0.435 32.148 31.700 0.023 0.000 0.828 280 I N 3.252 123.866 120.570 0.073 0.000 2.236 280 I HA -0.358 3.812 4.170 0.000 0.000 0.249 280 I C 1.745 177.813 176.117 -0.082 0.000 1.102 280 I CA 1.783 63.047 61.300 -0.060 0.000 1.365 280 I CB -0.103 37.895 38.000 -0.003 0.000 1.051 280 I HN 0.385 nan 8.210 nan 0.000 0.420 281 A N 0.167 122.969 122.820 -0.029 0.000 2.070 281 A HA -0.184 4.136 4.320 0.000 0.000 0.220 281 A C 2.145 179.706 177.584 -0.038 0.000 1.159 281 A CA 1.220 53.241 52.037 -0.026 0.000 0.656 281 A CB -0.368 18.624 19.000 -0.013 0.000 0.800 281 A HN 0.328 nan 8.150 nan 0.000 0.453 282 K N -0.136 120.234 120.400 -0.051 0.000 2.288 282 K HA 0.087 4.407 4.320 0.000 0.000 0.201 282 K C 1.586 178.141 176.600 -0.076 0.000 1.048 282 K CA 0.559 56.814 56.287 -0.054 0.000 0.956 282 K CB -0.391 32.075 32.500 -0.056 0.000 0.746 282 K HN 0.566 nan 8.250 nan 0.000 0.461 283 L N 0.885 122.035 121.223 -0.123 0.000 2.275 283 L HA -0.089 4.251 4.340 0.000 0.000 0.215 283 L C 0.062 176.905 176.870 -0.046 0.000 1.119 283 L CA 0.572 55.341 54.840 -0.119 0.000 0.790 283 L CB -0.631 41.296 42.059 -0.220 0.000 0.919 283 L HN 0.277 nan 8.230 nan 0.000 0.443 284 E N -0.521 119.655 120.200 -0.039 0.000 2.252 284 E HA -0.207 4.143 4.350 0.000 0.000 0.218 284 E C 0.246 176.829 176.600 -0.029 0.000 1.253 284 E CA 0.079 56.470 56.400 -0.015 0.000 0.705 284 E CB -1.207 28.505 29.700 0.019 0.000 1.172 284 E HN 0.514 nan 8.360 nan 0.000 0.369 285 A N 1.592 124.389 122.820 -0.038 0.000 2.407 285 A HA 0.451 4.771 4.320 0.000 0.000 0.248 285 A C -1.565 176.006 177.584 -0.022 0.000 1.082 285 A CA -0.954 51.059 52.037 -0.040 0.000 0.785 285 A CB 0.290 19.265 19.000 -0.042 0.000 1.020 285 A HN 0.099 nan 8.150 nan 0.000 0.489 286 P HA 0.104 nan 4.420 nan 0.000 0.277 286 P C -0.868 176.434 177.300 0.003 0.000 1.240 286 P CA -0.351 62.731 63.100 -0.030 0.000 0.798 286 P CB 0.682 32.346 31.700 -0.060 0.000 0.979 287 Q N 1.234 121.036 119.800 0.004 0.000 2.279 287 Q HA 0.385 4.725 4.340 0.000 0.000 0.256 287 Q C -1.207 174.801 176.000 0.014 0.000 0.937 287 Q CA -0.423 55.391 55.803 0.018 0.000 0.933 287 Q CB 0.606 29.347 28.738 0.006 0.000 1.189 287 Q HN 0.238 nan 8.270 nan 0.000 0.417 288 V N 2.948 122.881 119.914 0.033 0.000 2.709 288 V HA 0.311 4.431 4.120 0.000 0.000 0.308 288 V C 0.048 176.163 176.094 0.035 0.000 1.062 288 V CA -0.895 61.419 62.300 0.025 0.000 0.901 288 V CB 1.742 33.578 31.823 0.023 0.000 1.003 288 V HN 0.975 nan 8.190 nan 0.000 0.425 289 S N 3.205 118.920 115.700 0.026 0.000 2.606 289 S HA 0.640 5.110 4.470 0.000 0.000 0.257 289 S C 0.419 175.041 174.600 0.038 0.000 1.327 289 S CA 0.073 58.292 58.200 0.032 0.000 0.984 289 S CB 0.851 64.066 63.200 0.025 0.000 0.941 289 S HN 1.600 nan 8.310 nan 0.000 0.576 290 A N 1.107 123.951 122.820 0.040 0.000 2.425 290 A HA 0.489 4.809 4.320 0.000 0.000 0.249 290 A C 0.625 178.223 177.584 0.023 0.000 1.084 290 A CA -0.482 51.573 52.037 0.030 0.000 0.781 290 A CB -0.559 18.454 19.000 0.022 0.000 1.019 290 A HN 0.814 nan 8.150 nan 0.000 0.490 291 T N 2.513 117.078 114.554 0.018 0.000 2.851 291 T HA 0.434 4.784 4.350 0.000 0.000 0.298 291 T C 0.907 175.618 174.700 0.018 0.000 0.977 291 T CA 0.540 62.651 62.100 0.020 0.000 1.126 291 T CB 0.353 69.233 68.868 0.020 0.000 0.916 291 T HN 0.932 nan 8.240 nan 0.000 0.529 292 T N -0.518 114.050 114.554 0.024 0.000 2.923 292 T HA 0.419 4.769 4.350 0.000 0.000 0.281 292 T C 1.550 176.266 174.700 0.028 0.000 0.995 292 T CA -0.919 61.194 62.100 0.023 0.000 0.985 292 T CB 0.754 69.636 68.868 0.022 0.000 1.114 292 T HN 0.146 nan 8.240 nan 0.000 0.548 293 V N 1.399 121.329 119.914 0.026 0.000 2.307 293 V HA -0.145 3.975 4.120 0.000 0.000 0.245 293 V C 3.140 179.256 176.094 0.037 0.000 1.045 293 V CA 2.363 64.681 62.300 0.030 0.000 1.024 293 V CB -1.283 30.555 31.823 0.025 0.000 0.651 293 V HN 1.074 nan 8.190 nan 0.000 0.449 294 S N -0.258 115.462 115.700 0.035 0.000 2.406 294 S HA -0.187 4.284 4.470 0.000 0.000 0.228 294 S C 1.797 176.440 174.600 0.071 0.000 1.020 294 S CA 1.353 59.578 58.200 0.043 0.000 0.965 294 S CB -0.436 62.778 63.200 0.023 0.000 0.798 294 S HN 0.666 nan 8.310 nan 0.000 0.488 295 E N 1.298 121.537 120.200 0.065 0.000 2.153 295 E HA -0.091 4.260 4.350 0.000 0.000 0.194 295 E C 2.035 178.698 176.600 0.104 0.000 0.988 295 E CA 1.112 57.570 56.400 0.097 0.000 0.811 295 E CB -0.052 29.686 29.700 0.063 0.000 0.746 295 E HN 0.569 nan 8.360 nan 0.000 0.466 296 K N 0.181 120.623 120.400 0.070 0.000 2.116 296 K HA -0.117 4.203 4.320 0.000 0.000 0.203 296 K C 1.999 178.636 176.600 0.061 0.000 1.052 296 K CA 0.842 57.163 56.287 0.055 0.000 0.952 296 K CB 0.130 32.657 32.500 0.045 0.000 0.729 296 K HN -0.084 nan 8.250 nan 0.000 0.446 297 E N 0.274 120.518 120.200 0.074 0.000 2.077 297 E HA -0.232 4.118 4.350 0.000 0.000 0.193 297 E C 1.819 178.482 176.600 0.105 0.000 0.989 297 E CA 1.507 57.952 56.400 0.074 0.000 0.800 297 E CB -0.106 29.634 29.700 0.068 0.000 0.746 297 E HN 0.316 nan 8.360 nan 0.000 0.452 298 H N -0.312 118.768 119.070 0.018 0.000 2.321 298 H HA 0.072 4.629 4.556 0.000 0.000 0.300 298 H C 1.714 177.055 175.328 0.021 0.000 1.087 298 H CA 2.134 58.192 56.048 0.017 0.000 1.319 298 H CB -0.527 29.241 29.762 0.011 0.000 1.379 298 H HN 0.198 nan 8.280 nan 0.000 0.501 299 A N -0.700 122.066 122.820 -0.090 0.000 1.972 299 A HA -0.151 4.169 4.320 0.000 0.000 0.219 299 A C 2.476 180.018 177.584 -0.070 0.000 1.169 299 A CA 1.965 53.916 52.037 -0.142 0.000 0.635 299 A CB -0.924 18.045 19.000 -0.051 0.000 0.810 299 A HN 0.569 nan 8.150 nan 0.000 0.446 300 T N -0.412 114.134 114.554 -0.012 0.000 2.821 300 T HA -0.088 4.262 4.350 0.000 0.000 0.267 300 T C 2.089 176.793 174.700 0.007 0.000 1.046 300 T CA 1.125 63.235 62.100 0.017 0.000 1.139 300 T CB -0.187 68.701 68.868 0.034 0.000 0.871 300 T HN 0.346 nan 8.240 nan 0.000 0.454 301 R N 1.047 121.546 120.500 -0.002 0.000 2.081 301 R HA 0.104 4.444 4.340 0.000 0.000 0.235 301 R C 2.424 178.712 176.300 -0.020 0.000 1.131 301 R CA 0.858 56.963 56.100 0.008 0.000 0.960 301 R CB -1.087 29.243 30.300 0.050 0.000 0.856 301 R HN 0.415 nan 8.270 nan 0.000 0.436 302 L N 0.419 121.592 121.223 -0.084 0.000 2.083 302 L HA -0.134 4.206 4.340 0.000 0.000 0.209 302 L C 2.447 179.307 176.870 -0.017 0.000 1.083 302 L CA 0.917 55.711 54.840 -0.077 0.000 0.752 302 L CB -0.442 41.521 42.059 -0.159 0.000 0.899 302 L HN 0.118 nan 8.230 nan 0.000 0.433 303 L N -0.450 120.777 121.223 0.006 0.000 2.131 303 L HA -0.204 4.136 4.340 0.000 0.000 0.210 303 L C 2.457 179.346 176.870 0.032 0.000 1.092 303 L CA 1.236 56.106 54.840 0.050 0.000 0.759 303 L CB -0.257 41.853 42.059 0.084 0.000 0.903 303 L HN 0.317 nan 8.230 nan 0.000 0.435 304 E N -0.775 119.437 120.200 0.019 0.000 2.086 304 E HA -0.185 4.165 4.350 0.000 0.000 0.190 304 E C 2.130 178.734 176.600 0.007 0.000 0.975 304 E CA 0.616 57.025 56.400 0.014 0.000 0.813 304 E CB -0.039 29.670 29.700 0.015 0.000 0.768 304 E HN 0.524 nan 8.360 nan 0.000 0.457 305 Q N 0.363 120.166 119.800 0.006 0.000 2.226 305 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 305 Q C 2.006 178.006 176.000 -0.001 0.000 0.975 305 Q CA 1.182 56.988 55.803 0.005 0.000 0.866 305 Q CB -0.022 28.721 28.738 0.008 0.000 0.915 305 Q HN 0.204 nan 8.270 nan 0.000 0.440 306 A N -0.195 122.624 122.820 -0.002 0.000 2.123 306 A HA 0.246 4.566 4.320 0.000 0.000 0.214 306 A C 1.564 179.136 177.584 -0.020 0.000 1.152 306 A CA 0.894 52.923 52.037 -0.014 0.000 0.728 306 A CB -0.142 18.850 19.000 -0.013 0.000 0.814 306 A HN 0.444 nan 8.150 nan 0.000 0.464 307 G N -1.454 107.341 108.800 -0.008 0.000 2.132 307 G HA2 -0.256 3.704 3.960 0.000 0.000 0.234 307 G HA3 -0.256 3.704 3.960 0.000 0.000 0.234 307 G C 0.567 175.465 174.900 -0.004 0.000 0.989 307 G CA 0.435 45.528 45.100 -0.011 0.000 0.676 307 G HN 0.386 nan 8.290 nan 0.000 0.522 308 M N -0.399 119.209 119.600 0.015 0.000 2.494 308 M HA 0.258 4.738 4.480 0.000 0.000 0.232 308 M C 1.007 177.320 176.300 0.022 0.000 1.137 308 M CA 1.219 56.538 55.300 0.032 0.000 1.012 308 M CB 0.086 32.733 32.600 0.078 0.000 1.567 308 M HN 0.569 nan 8.290 nan 0.000 0.486 309 K N 0.000 120.408 120.400 0.014 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.292 56.287 0.009 0.000 0.838 309 K CB 0.000 32.514 32.500 0.023 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543