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 2x7i_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRKGYGESTG KIILIGEHAV TFGEPAIAVP FNAGKIKVLI EALESGNYSS DATA SEQUENCE IKSDVYDGML YDAPDHLKSL VNRFVELNNI TEPLAVTIQT NLPPSRGLGS DATA SEQUENCE SAAVAVAFVR ASYDFLGKSL TKEELIEKAN WAEQIAHGKP SGIDTQTIVS DATA SEQUENCE GKPVWFQKGH AETLKTLSLD GYMVVIDTGV XXSTRQAVHX XXXXXXXPQY DATA SEQUENCE MSHVKHIGKL VLRASDVIEH HKFEALADIF NECHADLKAL TVSHDKIEQL DATA SEQUENCE MKIGKENGAI AGKLTGAGRG GSMLLLAKDL PTAKNIVKAV EKAGAAHTWI DATA SEQUENCE ENLGG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.229 174.700 -0.784 0.000 1.109 2 T CA 0.000 61.830 62.100 -0.450 0.000 1.349 2 T CB 0.000 68.679 68.868 -0.314 0.000 0.612 3 R N 0.729 120.837 120.500 -0.654 0.000 2.191 3 R HA 0.398 4.738 4.340 0.000 0.000 0.196 3 R C 0.349 176.461 176.300 -0.314 0.000 0.991 3 R CA 0.092 55.934 56.100 -0.430 0.000 1.075 3 R CB 0.499 30.697 30.300 -0.170 0.000 1.040 3 R HN 0.522 nan 8.270 nan 0.000 0.526 4 K N -0.323 119.913 120.400 -0.273 0.000 2.543 4 K HA 0.437 4.757 4.320 0.000 0.000 0.255 4 K C -1.706 174.994 176.600 0.166 0.000 0.934 4 K CA -0.510 55.835 56.287 0.096 0.000 0.810 4 K CB 2.362 34.904 32.500 0.070 0.000 1.315 4 K HN 0.143 nan 8.250 nan 0.000 0.433 5 G N 2.390 111.383 108.800 0.321 0.000 2.753 5 G HA2 0.424 4.385 3.960 0.000 0.000 0.297 5 G HA3 0.424 4.385 3.960 0.000 0.000 0.297 5 G C -2.466 172.551 174.900 0.196 0.000 1.430 5 G CA -0.469 44.779 45.100 0.247 0.000 1.040 5 G HN 0.480 nan 8.290 nan 0.000 0.530 6 Y N 1.175 121.489 120.300 0.024 0.000 2.425 6 Y HA 0.716 5.266 4.550 0.000 0.000 0.344 6 Y C 0.148 176.035 175.900 -0.022 0.000 0.969 6 Y CA -0.499 57.599 58.100 -0.003 0.000 1.052 6 Y CB 2.426 40.890 38.460 0.007 0.000 1.215 6 Y HN 0.837 nan 8.280 nan 0.000 0.451 7 G N 4.045 112.360 108.800 -0.809 0.000 2.659 7 G HA2 0.569 4.529 3.960 0.000 0.000 0.296 7 G HA3 0.569 4.529 3.960 0.000 0.000 0.296 7 G C -1.984 172.488 174.900 -0.714 0.000 1.369 7 G CA -0.793 43.946 45.100 -0.601 0.000 0.937 7 G HN 0.612 nan 8.290 nan 0.000 0.485 8 E N -0.523 119.436 120.200 -0.401 0.000 2.369 8 E HA 0.707 5.057 4.350 0.000 0.000 0.270 8 E C -1.133 175.380 176.600 -0.144 0.000 0.909 8 E CA -0.770 55.481 56.400 -0.248 0.000 0.775 8 E CB 2.535 32.157 29.700 -0.130 0.000 1.270 8 E HN 0.433 nan 8.360 nan 0.000 0.445 9 S N 0.474 116.109 115.700 -0.109 0.000 2.537 9 S HA 0.396 4.866 4.470 0.000 0.000 0.270 9 S C -0.765 173.786 174.600 -0.082 0.000 1.142 9 S CA -0.638 57.512 58.200 -0.084 0.000 0.870 9 S CB 1.364 64.521 63.200 -0.072 0.000 1.112 9 S HN 0.579 nan 8.310 nan 0.000 0.466 10 T N 1.607 116.115 114.554 -0.077 0.000 2.788 10 T HA 0.714 5.064 4.350 0.000 0.000 0.280 10 T C 0.945 175.608 174.700 -0.062 0.000 0.984 10 T CA 0.022 62.066 62.100 -0.094 0.000 0.972 10 T CB 0.645 69.465 68.868 -0.082 0.000 1.039 10 T HN 0.776 nan 8.240 nan 0.000 0.530 11 G N 0.024 108.796 108.800 -0.047 0.000 2.574 11 G HA2 0.593 4.553 3.960 0.000 0.000 0.248 11 G HA3 0.593 4.553 3.960 0.000 0.000 0.248 11 G C -0.483 174.469 174.900 0.087 0.000 1.422 11 G CA -0.684 44.444 45.100 0.046 0.000 1.051 11 G HN 0.957 nan 8.290 nan 0.000 0.560 12 K N -1.292 119.156 120.400 0.080 0.000 2.556 12 K HA 0.496 4.816 4.320 0.000 0.000 0.274 12 K C -1.903 174.655 176.600 -0.070 0.000 0.966 12 K CA -0.665 55.643 56.287 0.034 0.000 0.865 12 K CB 1.525 34.017 32.500 -0.013 0.000 1.444 12 K HN 0.392 nan 8.250 nan 0.000 0.433 13 I N 2.636 123.152 120.570 -0.091 0.000 2.545 13 I HA 0.319 4.489 4.170 0.000 0.000 0.292 13 I C -0.092 175.972 176.117 -0.088 0.000 1.040 13 I CA -1.274 59.930 61.300 -0.160 0.000 1.068 13 I CB 1.899 39.759 38.000 -0.233 0.000 1.251 13 I HN 0.449 nan 8.210 nan 0.000 0.424 14 I N 6.663 127.180 120.570 -0.089 0.000 2.294 14 I HA 0.105 4.275 4.170 0.000 0.000 0.295 14 I C 1.256 177.342 176.117 -0.052 0.000 1.098 14 I CA 0.127 61.387 61.300 -0.067 0.000 1.277 14 I CB 0.637 38.598 38.000 -0.064 0.000 1.434 14 I HN 0.623 nan 8.210 nan 0.000 0.498 15 L N 6.445 127.660 121.223 -0.013 0.000 2.017 15 L HA -0.023 4.318 4.340 0.000 0.000 0.208 15 L C 0.623 177.449 176.870 -0.072 0.000 1.073 15 L CA 1.651 56.504 54.840 0.022 0.000 0.745 15 L CB 0.014 42.167 42.059 0.157 0.000 0.894 15 L HN 0.441 nan 8.230 nan 0.000 0.432 16 I N -1.557 118.997 120.570 -0.026 0.000 2.656 16 I HA 0.634 4.804 4.170 0.000 0.000 0.292 16 I C -0.155 175.953 176.117 -0.016 0.000 1.144 16 I CA -0.531 60.746 61.300 -0.038 0.000 1.038 16 I CB 2.132 40.133 38.000 0.002 0.000 1.244 16 I HN 0.065 nan 8.210 nan 0.000 0.420 17 G N 3.734 112.523 108.800 -0.019 0.000 2.357 17 G HA2 0.055 4.015 3.960 0.000 0.000 0.643 17 G HA3 0.055 4.015 3.960 0.000 0.000 0.643 17 G C -1.216 173.694 174.900 0.017 0.000 1.358 17 G CA -0.890 44.204 45.100 -0.010 0.000 0.986 17 G HN 0.864 nan 8.290 nan 0.000 0.620 18 E N 0.250 120.470 120.200 0.034 0.000 2.371 18 E HA 0.320 4.670 4.350 0.000 0.000 0.257 18 E C 0.174 176.831 176.600 0.095 0.000 1.134 18 E CA -0.737 55.721 56.400 0.097 0.000 0.919 18 E CB 0.886 30.656 29.700 0.116 0.000 1.025 18 E HN 0.668 nan 8.360 nan 0.000 0.438 19 H N 0.945 120.043 119.070 0.046 0.000 2.897 19 H HA 0.103 4.659 4.556 0.000 0.000 0.347 19 H C 0.185 175.531 175.328 0.030 0.000 1.068 19 H CA 0.860 56.923 56.048 0.026 0.000 1.426 19 H CB 0.600 30.380 29.762 0.030 0.000 1.410 19 H HN 0.797 nan 8.280 nan 0.000 0.597 20 A N 3.927 126.381 122.820 -0.609 0.000 2.745 20 A HA -0.206 4.114 4.320 0.000 0.000 0.296 20 A C 0.723 178.230 177.584 -0.129 0.000 1.500 20 A CA 0.830 52.617 52.037 -0.417 0.000 0.766 20 A CB -2.160 16.560 19.000 -0.467 0.000 1.030 20 A HN 0.597 nan 8.150 nan 0.000 0.489 21 V N 0.151 120.014 119.914 -0.085 0.000 2.872 21 V HA 0.495 4.615 4.120 0.000 0.000 0.307 21 V C 0.887 177.045 176.094 0.106 0.000 1.072 21 V CA 1.434 63.739 62.300 0.009 0.000 1.148 21 V CB 1.530 33.337 31.823 -0.026 0.000 0.954 21 V HN 1.138 nan 8.190 nan 0.000 0.490 22 T N 5.432 120.097 114.554 0.185 0.000 2.924 22 T HA 0.445 4.795 4.350 0.000 0.000 0.291 22 T C -0.715 174.181 174.700 0.325 0.000 1.045 22 T CA -0.577 61.676 62.100 0.256 0.000 1.015 22 T CB 0.956 69.903 68.868 0.132 0.000 1.103 22 T HN 0.642 nan 8.240 nan 0.000 0.496 23 F N 2.530 122.521 119.950 0.069 0.000 2.629 23 F HA 0.384 4.911 4.527 -0.000 0.000 0.377 23 F C 1.367 177.029 175.800 -0.229 0.000 1.101 23 F CA 1.586 59.341 58.000 -0.408 0.000 1.301 23 F CB -0.033 38.696 39.000 -0.452 0.000 1.062 23 F HN 0.823 nan 8.300 nan 0.000 0.583 24 G N 3.667 111.676 108.800 -1.318 0.000 2.238 24 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 24 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 24 G C -0.090 174.553 174.900 -0.428 0.000 0.996 24 G CA 0.044 44.597 45.100 -0.911 0.000 0.632 24 G HN 0.677 nan 8.290 nan 0.000 0.503 25 E N 1.497 121.568 120.200 -0.215 0.000 2.191 25 E HA 0.512 4.862 4.350 0.000 0.000 0.274 25 E C -2.734 173.881 176.600 0.025 0.000 0.948 25 E CA -2.143 54.216 56.400 -0.067 0.000 0.802 25 E CB 2.104 31.807 29.700 0.005 0.000 1.137 25 E HN 0.125 nan 8.360 nan 0.000 0.397 26 P HA 0.233 nan 4.420 nan 0.000 0.276 26 P C -1.392 175.953 177.300 0.074 0.000 1.230 26 P CA -0.109 63.022 63.100 0.052 0.000 0.776 26 P CB 1.010 32.727 31.700 0.029 0.000 0.888 27 A N 3.061 125.949 122.820 0.114 0.000 2.599 27 A HA 0.659 4.979 4.320 0.000 0.000 0.294 27 A C -1.603 176.035 177.584 0.090 0.000 1.055 27 A CA -0.486 51.568 52.037 0.028 0.000 0.683 27 A CB 0.997 19.920 19.000 -0.128 0.000 1.278 27 A HN 0.395 nan 8.150 nan 0.000 0.412 28 I N 1.642 122.242 120.570 0.049 0.000 2.439 28 I HA 0.537 4.707 4.170 0.000 0.000 0.283 28 I C 0.352 176.465 176.117 -0.007 0.000 1.023 28 I CA -0.372 60.965 61.300 0.061 0.000 1.100 28 I CB 1.516 39.559 38.000 0.072 0.000 1.238 28 I HN 0.854 nan 8.210 nan 0.000 0.445 29 A N 6.780 129.573 122.820 -0.046 0.000 2.312 29 A HA 0.879 5.199 4.320 0.000 0.000 0.328 29 A C -0.441 177.136 177.584 -0.012 0.000 1.158 29 A CA -0.471 51.531 52.037 -0.058 0.000 0.821 29 A CB 1.651 20.577 19.000 -0.123 0.000 1.170 29 A HN 0.575 nan 8.150 nan 0.000 0.490 30 V N -1.237 118.677 119.914 -0.000 0.000 3.078 30 V HA 0.761 4.881 4.120 0.000 0.000 0.311 30 V C -3.174 172.940 176.094 0.033 0.000 1.138 30 V CA -2.792 59.522 62.300 0.023 0.000 1.007 30 V CB 1.658 33.507 31.823 0.042 0.000 1.045 30 V HN 0.636 nan 8.190 nan 0.000 0.432 31 P HA 0.179 nan 4.420 nan 0.000 0.266 31 P C -1.048 176.325 177.300 0.122 0.000 1.195 31 P CA 0.329 63.459 63.100 0.051 0.000 0.768 31 P CB 0.056 31.769 31.700 0.021 0.000 0.838 32 F N 3.872 123.775 119.950 -0.079 0.000 2.300 32 F HA 0.295 4.822 4.527 -0.000 0.000 0.364 32 F C 0.910 176.649 175.800 -0.102 0.000 1.090 32 F CA -0.832 57.105 58.000 -0.105 0.000 1.200 32 F CB -0.427 38.472 39.000 -0.168 0.000 1.493 32 F HN 0.155 nan 8.300 nan 0.000 0.518 33 N N 3.082 121.692 118.700 -0.150 0.000 2.381 33 N HA -0.117 4.623 4.740 0.000 0.000 0.182 33 N C 1.873 177.169 175.510 -0.356 0.000 1.025 33 N CA 1.021 53.947 53.050 -0.208 0.000 0.888 33 N CB 0.122 38.551 38.487 -0.096 0.000 0.965 33 N HN 0.627 nan 8.380 nan 0.000 0.438 34 A N 0.665 123.111 122.820 -0.623 0.000 2.066 34 A HA 0.149 4.469 4.320 0.000 0.000 0.218 34 A C 1.355 178.514 177.584 -0.709 0.000 1.157 34 A CA 0.803 52.502 52.037 -0.564 0.000 0.670 34 A CB -0.481 18.287 19.000 -0.387 0.000 0.804 34 A HN 0.230 nan 8.150 nan 0.000 0.453 35 G N 0.298 108.377 108.800 -1.200 0.000 2.325 35 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 35 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 35 G C -0.558 174.142 174.900 -0.333 0.000 1.134 35 G CA -0.406 44.277 45.100 -0.696 0.000 0.876 35 G HN 0.062 nan 8.290 nan 0.000 0.452 36 K N 2.630 122.921 120.400 -0.182 0.000 2.471 36 K HA 0.401 4.721 4.320 0.000 0.000 0.252 36 K C -0.877 175.677 176.600 -0.078 0.000 0.938 36 K CA -0.544 55.670 56.287 -0.123 0.000 0.796 36 K CB 2.667 35.101 32.500 -0.109 0.000 1.161 36 K HN 0.379 nan 8.250 nan 0.000 0.425 37 I N 3.041 123.572 120.570 -0.066 0.000 2.378 37 I HA 0.329 4.499 4.170 0.000 0.000 0.291 37 I C -0.195 175.885 176.117 -0.062 0.000 0.992 37 I CA -0.803 60.473 61.300 -0.041 0.000 1.154 37 I CB 1.639 39.621 38.000 -0.031 0.000 1.315 37 I HN 0.253 nan 8.210 nan 0.000 0.448 38 K N 5.514 125.893 120.400 -0.036 0.000 2.292 38 K HA 0.681 5.001 4.320 0.000 0.000 0.257 38 K C -1.181 175.389 176.600 -0.050 0.000 0.940 38 K CA -0.683 55.560 56.287 -0.074 0.000 0.811 38 K CB 2.955 35.504 32.500 0.081 0.000 1.120 38 K HN 0.258 nan 8.250 nan 0.000 0.428 39 V N 3.898 123.707 119.914 -0.174 0.000 2.540 39 V HA 0.406 4.526 4.120 0.000 0.000 0.302 39 V C -1.073 174.977 176.094 -0.074 0.000 1.035 39 V CA -0.970 61.284 62.300 -0.077 0.000 0.873 39 V CB 1.631 33.420 31.823 -0.057 0.000 0.992 39 V HN 0.551 nan 8.190 nan 0.000 0.428 40 L N 6.582 127.844 121.223 0.066 0.000 2.362 40 L HA 0.702 5.042 4.340 0.000 0.000 0.275 40 L C -0.834 176.066 176.870 0.050 0.000 0.998 40 L CA 0.002 54.924 54.840 0.137 0.000 0.820 40 L CB 1.550 43.739 42.059 0.217 0.000 1.270 40 L HN 0.563 nan 8.230 nan 0.000 0.415 41 I N 4.454 125.039 120.570 0.024 0.000 2.410 41 I HA 0.415 4.585 4.170 0.000 0.000 0.286 41 I C -0.648 175.568 176.117 0.164 0.000 1.009 41 I CA -0.483 60.787 61.300 -0.050 0.000 1.111 41 I CB 1.591 39.354 38.000 -0.394 0.000 1.262 41 I HN 0.592 nan 8.210 nan 0.000 0.443 42 E N 5.146 125.445 120.200 0.165 0.000 2.191 42 E HA 0.565 4.915 4.350 0.000 0.000 0.263 42 E C -0.553 176.210 176.600 0.271 0.000 0.881 42 E CA -0.782 55.763 56.400 0.241 0.000 0.757 42 E CB 2.337 32.119 29.700 0.138 0.000 1.147 42 E HN 0.712 nan 8.360 nan 0.000 0.414 43 A N 3.756 126.814 122.820 0.397 0.000 2.477 43 A HA 0.289 4.609 4.320 0.000 0.000 0.246 43 A C -0.453 177.209 177.584 0.130 0.000 1.078 43 A CA -0.117 52.086 52.037 0.277 0.000 0.770 43 A CB 0.114 19.260 19.000 0.243 0.000 1.011 43 A HN 0.405 nan 8.150 nan 0.000 0.494 44 L N 0.991 122.266 121.223 0.086 0.000 2.491 44 L HA 0.553 4.893 4.340 0.000 0.000 0.264 44 L C 1.006 177.887 176.870 0.019 0.000 1.053 44 L CA -0.395 54.463 54.840 0.030 0.000 0.858 44 L CB 0.583 42.634 42.059 -0.012 0.000 1.519 44 L HN 0.892 nan 8.230 nan 0.000 0.508 45 E N -1.192 119.005 120.200 -0.005 0.000 2.518 45 E HA 0.405 4.755 4.350 0.000 0.000 0.248 45 E C 0.466 177.061 176.600 -0.009 0.000 1.028 45 E CA -0.206 56.192 56.400 -0.004 0.000 0.922 45 E CB 0.570 30.265 29.700 -0.009 0.000 1.299 45 E HN 0.418 nan 8.360 nan 0.000 0.457 46 S N -0.297 115.400 115.700 -0.005 0.000 2.121 46 S HA -0.262 4.208 4.470 0.000 0.000 0.536 46 S C 0.901 175.500 174.600 -0.003 0.000 0.916 46 S CA 2.366 60.564 58.200 -0.003 0.000 3.378 46 S CB -1.303 61.894 63.200 -0.005 0.000 2.349 46 S HN 0.905 nan 8.310 nan 0.000 0.584 47 G N 1.863 110.657 108.800 -0.010 0.000 3.405 47 G HA2 0.593 4.553 3.960 0.000 0.000 0.318 47 G HA3 0.593 4.553 3.960 0.000 0.000 0.318 47 G C -0.974 173.910 174.900 -0.027 0.000 1.597 47 G CA -0.531 44.565 45.100 -0.006 0.000 1.022 47 G HN 0.518 nan 8.290 nan 0.000 0.506 48 N N 0.131 118.792 118.700 -0.065 0.000 2.362 48 N HA 0.559 5.299 4.740 0.000 0.000 0.299 48 N C -0.503 174.935 175.510 -0.121 0.000 1.170 48 N CA -1.062 51.885 53.050 -0.173 0.000 0.825 48 N CB 1.598 39.908 38.487 -0.295 0.000 1.299 48 N HN 0.539 nan 8.380 nan 0.000 0.502 49 Y N -0.683 119.633 120.300 0.027 0.000 2.426 49 Y HA 0.340 4.889 4.550 -0.000 0.000 0.344 49 Y C 0.134 176.054 175.900 0.033 0.000 1.256 49 Y CA -0.859 57.257 58.100 0.026 0.000 1.451 49 Y CB 0.170 38.642 38.460 0.021 0.000 1.342 49 Y HN 0.201 nan 8.280 nan 0.000 0.600 50 S N 1.372 117.221 115.700 0.249 0.000 2.585 50 S HA 0.608 5.078 4.470 0.000 0.000 0.277 50 S C -0.523 174.236 174.600 0.265 0.000 1.241 50 S CA -0.494 57.818 58.200 0.186 0.000 1.041 50 S CB 0.698 63.973 63.200 0.124 0.000 0.987 50 S HN 0.866 nan 8.310 nan 0.000 0.512 51 S N 1.613 117.438 115.700 0.209 0.000 2.549 51 S HA 0.712 5.182 4.470 0.000 0.000 0.280 51 S C -0.951 173.718 174.600 0.115 0.000 1.109 51 S CA -0.830 57.481 58.200 0.184 0.000 0.905 51 S CB 1.175 64.531 63.200 0.260 0.000 1.081 51 S HN 0.686 nan 8.310 nan 0.000 0.477 52 I N 1.596 122.214 120.570 0.081 0.000 2.410 52 I HA 0.544 4.714 4.170 0.000 0.000 0.286 52 I C -0.932 175.216 176.117 0.052 0.000 1.009 52 I CA -0.542 60.797 61.300 0.064 0.000 1.111 52 I CB 1.240 39.267 38.000 0.044 0.000 1.262 52 I HN 0.826 nan 8.210 nan 0.000 0.443 53 K N 5.424 125.864 120.400 0.067 0.000 2.323 53 K HA 0.506 4.826 4.320 0.000 0.000 0.259 53 K C -1.190 175.459 176.600 0.083 0.000 0.947 53 K CA -0.468 55.859 56.287 0.066 0.000 0.819 53 K CB 1.594 34.143 32.500 0.081 0.000 1.109 53 K HN 0.563 nan 8.250 nan 0.000 0.429 54 S N 3.343 119.093 115.700 0.085 0.000 2.474 54 S HA 0.256 4.726 4.470 0.000 0.000 0.321 54 S C -1.333 173.399 174.600 0.220 0.000 1.080 54 S CA -0.860 57.429 58.200 0.148 0.000 1.106 54 S CB 0.860 64.148 63.200 0.147 0.000 0.984 54 S HN 0.505 nan 8.310 nan 0.000 0.464 55 D N 2.779 123.293 120.400 0.190 0.000 2.233 55 D HA 0.389 5.029 4.640 0.000 0.000 0.240 55 D C -0.158 176.216 176.300 0.123 0.000 1.074 55 D CA -0.289 53.785 54.000 0.123 0.000 0.838 55 D CB 1.632 42.501 40.800 0.116 0.000 1.124 55 D HN 0.349 nan 8.370 nan 0.000 0.475 56 V N 0.375 120.269 119.914 -0.033 0.000 2.448 56 V HA 0.507 4.627 4.120 0.000 0.000 0.295 56 V C -0.804 175.199 176.094 -0.151 0.000 1.025 56 V CA -0.864 61.394 62.300 -0.069 0.000 0.859 56 V CB 0.598 32.228 31.823 -0.321 0.000 0.988 56 V HN 0.302 nan 8.190 nan 0.000 0.431 57 Y N 2.738 123.015 120.300 -0.038 0.000 2.320 57 Y HA 0.488 5.037 4.550 -0.000 0.000 0.324 57 Y C 0.914 176.791 175.900 -0.039 0.000 1.190 57 Y CA 0.997 59.086 58.100 -0.018 0.000 1.215 57 Y CB 0.866 39.334 38.460 0.012 0.000 1.221 57 Y HN 1.079 nan 8.280 nan 0.000 0.486 58 D N 0.574 121.025 120.400 0.084 0.000 4.658 58 D HA -0.186 4.454 4.640 0.000 0.000 0.304 58 D C 0.391 176.698 176.300 0.011 0.000 2.363 58 D CA 1.020 55.051 54.000 0.051 0.000 1.179 58 D CB -0.369 40.472 40.800 0.069 0.000 1.091 58 D HN 0.903 nan 8.370 nan 0.000 1.274 59 G N 0.908 109.758 108.800 0.084 0.000 3.530 59 G HA2 0.420 4.380 3.960 0.000 0.000 0.269 59 G HA3 0.420 4.380 3.960 0.000 0.000 0.269 59 G C 0.633 175.578 174.900 0.074 0.000 1.314 59 G CA -0.085 45.053 45.100 0.063 0.000 1.441 59 G HN 0.253 nan 8.290 nan 0.000 0.595 60 M N 0.487 120.050 119.600 -0.063 0.000 2.274 60 M HA 0.373 4.853 4.480 0.000 0.000 0.344 60 M C 0.256 176.451 176.300 -0.176 0.000 1.161 60 M CA -0.413 54.802 55.300 -0.141 0.000 1.126 60 M CB 1.698 34.151 32.600 -0.245 0.000 1.522 60 M HN -0.043 nan 8.290 nan 0.000 0.461 61 L N 1.432 122.590 121.223 -0.109 0.000 2.464 61 L HA 0.212 4.552 4.340 0.000 0.000 0.264 61 L C -0.602 176.178 176.870 -0.150 0.000 1.199 61 L CA -0.456 54.318 54.840 -0.110 0.000 0.818 61 L CB 0.032 42.097 42.059 0.009 0.000 1.102 61 L HN 0.490 nan 8.230 nan 0.000 0.473 62 Y N -0.393 119.921 120.300 0.023 0.000 2.379 62 Y HA -0.027 4.523 4.550 0.000 0.000 0.337 62 Y C 0.619 176.530 175.900 0.019 0.000 1.238 62 Y CA -0.165 57.948 58.100 0.022 0.000 1.405 62 Y CB 0.284 38.758 38.460 0.023 0.000 1.310 62 Y HN 0.446 nan 8.280 nan 0.000 0.569 63 D N 1.907 122.409 120.400 0.170 0.000 2.517 63 D HA 0.221 4.862 4.640 0.000 0.000 0.220 63 D C 0.778 177.128 176.300 0.083 0.000 1.158 63 D CA 0.148 54.198 54.000 0.082 0.000 0.992 63 D CB 0.336 41.147 40.800 0.018 0.000 1.058 63 D HN 0.658 nan 8.370 nan 0.000 0.516 64 A N 4.277 127.161 122.820 0.107 0.000 1.940 64 A HA -0.085 4.235 4.320 0.000 0.000 0.219 64 A C -0.309 177.337 177.584 0.104 0.000 1.176 64 A CA 0.779 52.884 52.037 0.113 0.000 0.631 64 A CB -1.044 18.024 19.000 0.112 0.000 0.814 64 A HN 0.447 nan 8.150 nan 0.000 0.446 65 P HA -0.005 nan 4.420 nan 0.000 0.234 65 P C -0.283 176.842 177.300 -0.293 0.000 1.167 65 P CA 0.914 63.993 63.100 -0.035 0.000 0.763 65 P CB -0.051 31.718 31.700 0.115 0.000 0.835 66 D N -0.363 119.921 120.400 -0.193 0.000 2.443 66 D HA 0.086 4.726 4.640 0.000 0.000 0.221 66 D C -0.594 175.625 176.300 -0.134 0.000 1.097 66 D CA -0.529 53.348 54.000 -0.204 0.000 0.865 66 D CB -0.212 40.491 40.800 -0.162 0.000 1.034 66 D HN 0.215 nan 8.370 nan 0.000 0.511 67 H N 4.555 123.643 119.070 0.030 0.000 2.914 67 H HA 0.186 4.742 4.556 -0.000 0.000 0.264 67 H C 1.240 176.536 175.328 -0.054 0.000 1.433 67 H CA -0.448 55.596 56.048 -0.006 0.000 1.342 67 H CB 0.812 30.576 29.762 0.004 0.000 1.582 67 H HN 0.309 nan 8.280 nan 0.000 0.525 68 L N 1.183 122.416 121.223 0.017 0.000 2.201 68 L HA -0.123 4.217 4.340 0.000 0.000 0.212 68 L C 2.041 178.843 176.870 -0.115 0.000 1.105 68 L CA 1.015 55.793 54.840 -0.103 0.000 0.775 68 L CB -0.285 41.721 42.059 -0.089 0.000 0.913 68 L HN 0.515 nan 8.230 nan 0.000 0.440 69 K N 0.118 120.499 120.400 -0.033 0.000 2.152 69 K HA -0.138 4.182 4.320 0.000 0.000 0.206 69 K C 2.331 178.915 176.600 -0.027 0.000 1.048 69 K CA 1.503 57.775 56.287 -0.025 0.000 0.933 69 K CB -0.123 32.370 32.500 -0.011 0.000 0.721 69 K HN 0.154 nan 8.250 nan 0.000 0.447 70 S N 1.240 116.930 115.700 -0.017 0.000 2.383 70 S HA -0.050 4.420 4.470 0.000 0.000 0.227 70 S C 1.849 176.425 174.600 -0.039 0.000 1.026 70 S CA 0.916 59.112 58.200 -0.007 0.000 0.981 70 S CB -0.145 63.075 63.200 0.032 0.000 0.818 70 S HN 0.206 nan 8.310 nan 0.000 0.472 71 L N 0.913 122.040 121.223 -0.159 0.000 2.046 71 L HA -0.073 4.267 4.340 0.000 0.000 0.208 71 L C 2.285 179.044 176.870 -0.184 0.000 1.077 71 L CA 0.927 55.577 54.840 -0.317 0.000 0.747 71 L CB -0.744 40.795 42.059 -0.866 0.000 0.896 71 L HN 0.222 nan 8.230 nan 0.000 0.432 72 V N -0.172 119.658 119.914 -0.140 0.000 2.323 72 V HA -0.209 3.911 4.120 0.000 0.000 0.244 72 V C 2.220 178.434 176.094 0.199 0.000 1.041 72 V CA 1.564 63.948 62.300 0.140 0.000 1.025 72 V CB -0.680 31.202 31.823 0.097 0.000 0.656 72 V HN 0.436 nan 8.190 nan 0.000 0.451 73 N N 0.460 119.219 118.700 0.098 0.000 2.061 73 N HA -0.214 4.526 4.740 0.000 0.000 0.193 73 N C 1.970 177.543 175.510 0.103 0.000 1.030 73 N CA 1.758 54.859 53.050 0.085 0.000 0.856 73 N CB -0.491 38.023 38.487 0.044 0.000 1.023 73 N HN 0.415 nan 8.380 nan 0.000 0.424 74 R N -0.306 120.263 120.500 0.116 0.000 2.091 74 R HA -0.131 4.209 4.340 0.000 0.000 0.238 74 R C 2.168 178.579 176.300 0.184 0.000 1.136 74 R CA 1.185 57.364 56.100 0.132 0.000 0.959 74 R CB -0.442 29.943 30.300 0.141 0.000 0.856 74 R HN 0.254 nan 8.270 nan 0.000 0.437 75 F N 0.573 120.599 119.950 0.127 0.000 2.171 75 F HA -0.144 4.384 4.527 0.000 0.000 0.300 75 F C 1.807 177.644 175.800 0.062 0.000 1.090 75 F CA 1.222 59.303 58.000 0.135 0.000 1.293 75 F CB -0.199 38.951 39.000 0.251 0.000 1.013 75 F HN -0.196 nan 8.300 nan 0.000 0.486 76 V N 0.292 120.211 119.914 0.008 0.000 2.548 76 V HA -0.177 3.943 4.120 0.000 0.000 0.249 76 V C 2.314 178.344 176.094 -0.106 0.000 1.055 76 V CA 1.904 64.142 62.300 -0.102 0.000 1.065 76 V CB -0.472 31.381 31.823 0.050 0.000 0.681 76 V HN 0.289 nan 8.190 nan 0.000 0.462 77 E N -0.409 119.765 120.200 -0.044 0.000 2.086 77 E HA -0.051 4.299 4.350 0.000 0.000 0.190 77 E C 2.074 178.645 176.600 -0.048 0.000 0.975 77 E CA 0.565 56.946 56.400 -0.032 0.000 0.813 77 E CB -0.321 29.379 29.700 0.002 0.000 0.768 77 E HN 0.419 nan 8.360 nan 0.000 0.457 78 L N 1.853 123.049 121.223 -0.043 0.000 2.079 78 L HA -0.147 4.193 4.340 0.000 0.000 0.210 78 L C 1.334 178.152 176.870 -0.088 0.000 1.081 78 L CA 1.428 56.245 54.840 -0.038 0.000 0.752 78 L CB -0.110 41.953 42.059 0.007 0.000 0.896 78 L HN 0.041 nan 8.230 nan 0.000 0.433 79 N N 0.023 118.612 118.700 -0.184 0.000 2.235 79 N HA 0.059 4.799 4.740 0.000 0.000 0.209 79 N C -0.297 175.123 175.510 -0.151 0.000 1.122 79 N CA 0.310 53.235 53.050 -0.208 0.000 0.845 79 N CB -0.134 38.113 38.487 -0.399 0.000 1.004 79 N HN 0.393 nan 8.380 nan 0.000 0.499 80 N N 0.803 119.437 118.700 -0.110 0.000 2.714 80 N HA -0.188 4.552 4.740 0.000 0.000 0.252 80 N C -0.823 174.652 175.510 -0.058 0.000 1.014 80 N CA 0.214 53.224 53.050 -0.066 0.000 0.735 80 N CB -1.204 37.257 38.487 -0.043 0.000 0.924 80 N HN 0.382 nan 8.380 nan 0.000 0.540 81 I N 0.856 121.375 120.570 -0.085 0.000 2.421 81 I HA 0.002 4.172 4.170 0.000 0.000 0.291 81 I C 1.818 177.937 176.117 0.004 0.000 1.089 81 I CA 0.074 61.354 61.300 -0.033 0.000 1.354 81 I CB 0.627 38.593 38.000 -0.057 0.000 1.413 81 I HN 0.282 nan 8.210 nan 0.000 0.513 82 T N 1.061 115.627 114.554 0.020 0.000 3.037 82 T HA 0.165 4.515 4.350 0.000 0.000 0.252 82 T C 0.688 175.411 174.700 0.039 0.000 1.073 82 T CA -0.144 61.970 62.100 0.024 0.000 1.091 82 T CB 0.026 68.903 68.868 0.016 0.000 0.935 82 T HN 0.461 nan 8.240 nan 0.000 0.488 83 E N 2.767 123.002 120.200 0.058 0.000 2.366 83 E HA 0.269 4.619 4.350 0.000 0.000 0.266 83 E C -2.578 174.069 176.600 0.079 0.000 1.051 83 E CA -2.187 54.254 56.400 0.067 0.000 0.884 83 E CB 0.395 30.145 29.700 0.084 0.000 1.006 83 E HN 0.207 nan 8.360 nan 0.000 0.417 84 P HA -0.009 nan 4.420 nan 0.000 0.262 84 P C -0.776 176.572 177.300 0.080 0.000 1.182 84 P CA 0.630 63.764 63.100 0.056 0.000 0.761 84 P CB 0.377 32.086 31.700 0.015 0.000 0.795 85 L N 2.333 123.608 121.223 0.087 0.000 2.365 85 L HA 0.685 5.025 4.340 0.000 0.000 0.273 85 L C -0.038 176.882 176.870 0.083 0.000 1.000 85 L CA -0.958 53.939 54.840 0.095 0.000 0.819 85 L CB 2.035 44.145 42.059 0.085 0.000 1.284 85 L HN 0.319 nan 8.230 nan 0.000 0.418 86 A N 3.952 126.820 122.820 0.080 0.000 2.273 86 A HA 0.694 5.014 4.320 0.000 0.000 0.315 86 A C -0.799 176.830 177.584 0.074 0.000 1.256 86 A CA -0.429 51.658 52.037 0.082 0.000 0.851 86 A CB 1.094 20.138 19.000 0.074 0.000 1.172 86 A HN 0.380 nan 8.150 nan 0.000 0.508 87 V N 2.683 122.643 119.914 0.076 0.000 2.417 87 V HA 0.600 4.720 4.120 0.000 0.000 0.291 87 V C 0.072 176.218 176.094 0.086 0.000 1.024 87 V CA -0.224 62.117 62.300 0.069 0.000 0.861 87 V CB 1.725 33.597 31.823 0.081 0.000 0.985 87 V HN 0.898 nan 8.190 nan 0.000 0.436 88 T N 6.163 120.772 114.554 0.091 0.000 2.848 88 T HA 0.728 5.078 4.350 0.000 0.000 0.285 88 T C -0.578 174.189 174.700 0.111 0.000 0.995 88 T CA -0.196 61.968 62.100 0.106 0.000 0.970 88 T CB 1.273 70.212 68.868 0.117 0.000 0.976 88 T HN 0.380 nan 8.240 nan 0.000 0.441 89 I N 2.958 123.598 120.570 0.117 0.000 2.436 89 I HA 0.378 4.548 4.170 0.000 0.000 0.289 89 I C -0.179 176.027 176.117 0.149 0.000 1.010 89 I CA -0.671 60.697 61.300 0.114 0.000 1.098 89 I CB 1.969 40.030 38.000 0.101 0.000 1.266 89 I HN 0.425 nan 8.210 nan 0.000 0.434 90 Q N 3.872 123.763 119.800 0.151 0.000 2.333 90 Q HA 0.628 4.968 4.340 0.000 0.000 0.267 90 Q C -0.637 175.449 176.000 0.144 0.000 1.012 90 Q CA -0.702 55.233 55.803 0.220 0.000 0.824 90 Q CB 2.843 31.713 28.738 0.221 0.000 1.290 90 Q HN 0.616 nan 8.270 nan 0.000 0.449 91 T N 0.367 115.039 114.554 0.197 0.000 2.893 91 T HA 0.263 4.613 4.350 0.000 0.000 0.293 91 T C -0.050 174.739 174.700 0.149 0.000 1.027 91 T CA -0.475 61.696 62.100 0.118 0.000 0.988 91 T CB 1.153 70.076 68.868 0.090 0.000 1.043 91 T HN 0.554 nan 8.240 nan 0.000 0.461 92 N N 3.115 121.866 118.700 0.086 0.000 2.299 92 N HA 0.261 5.001 4.740 0.000 0.000 0.187 92 N C -0.223 175.440 175.510 0.256 0.000 1.099 92 N CA 0.133 53.273 53.050 0.151 0.000 0.867 92 N CB -0.098 38.447 38.487 0.097 0.000 0.974 92 N HN 0.603 nan 8.380 nan 0.000 0.477 93 L N 1.962 123.274 121.223 0.149 0.000 2.317 93 L HA 0.532 4.872 4.340 0.000 0.000 0.281 93 L C -2.137 174.794 176.870 0.102 0.000 1.024 93 L CA -1.926 52.993 54.840 0.131 0.000 0.810 93 L CB 1.938 44.013 42.059 0.026 0.000 1.240 93 L HN -0.025 nan 8.230 nan 0.000 0.427 94 P HA 0.281 nan 4.420 nan 0.000 0.277 94 P C -2.737 174.585 177.300 0.036 0.000 1.240 94 P CA -1.761 61.375 63.100 0.060 0.000 0.798 94 P CB 0.341 32.108 31.700 0.111 0.000 0.979 95 P HA 0.073 nan 4.420 nan 0.000 0.278 95 P C -0.238 177.074 177.300 0.021 0.000 1.238 95 P CA 0.014 63.123 63.100 0.014 0.000 0.794 95 P CB 0.379 32.093 31.700 0.023 0.000 0.955 96 S N 0.698 116.410 115.700 0.020 0.000 3.586 96 S HA -0.123 4.347 4.470 0.000 0.000 0.309 96 S C 0.833 175.442 174.600 0.015 0.000 1.195 96 S CA 0.538 58.759 58.200 0.036 0.000 0.895 96 S CB -1.334 61.882 63.200 0.026 0.000 0.983 96 S HN 0.618 nan 8.310 nan 0.000 0.563 97 R N 0.157 120.668 120.500 0.018 0.000 2.432 97 R HA 0.408 4.748 4.340 0.000 0.000 0.260 97 R C 1.583 177.885 176.300 0.004 0.000 0.935 97 R CA 0.617 56.719 56.100 0.005 0.000 1.080 97 R CB -0.202 30.113 30.300 0.025 0.000 1.155 97 R HN 0.895 nan 8.270 nan 0.000 0.531 98 G N 1.332 110.163 108.800 0.051 0.000 2.143 98 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 98 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 98 G C 0.568 175.433 174.900 -0.058 0.000 0.991 98 G CA 0.210 45.343 45.100 0.055 0.000 0.689 98 G HN 0.357 nan 8.290 nan 0.000 0.522 99 L N 0.121 121.291 121.223 -0.089 0.000 2.612 99 L HA 0.428 4.768 4.340 0.000 0.000 0.230 99 L C 1.986 178.820 176.870 -0.060 0.000 1.140 99 L CA 0.611 55.364 54.840 -0.146 0.000 0.896 99 L CB -0.068 41.868 42.059 -0.204 0.000 1.065 99 L HN 0.961 nan 8.230 nan 0.000 0.447 100 G N -0.287 108.480 108.800 -0.055 0.000 2.182 100 G HA2 -0.309 3.651 3.960 0.000 0.000 0.248 100 G HA3 -0.309 3.651 3.960 0.000 0.000 0.248 100 G C 0.922 175.788 174.900 -0.056 0.000 1.042 100 G CA 0.523 45.593 45.100 -0.050 0.000 0.775 100 G HN 0.302 nan 8.290 nan 0.000 0.501 101 S N -0.488 115.170 115.700 -0.070 0.000 2.356 101 S HA -0.101 4.369 4.470 0.000 0.000 0.223 101 S C 2.650 177.182 174.600 -0.114 0.000 1.032 101 S CA 2.182 60.335 58.200 -0.078 0.000 1.005 101 S CB -0.227 62.927 63.200 -0.077 0.000 0.867 101 S HN 1.155 nan 8.310 nan 0.000 0.449 102 S N 0.675 116.258 115.700 -0.194 0.000 2.370 102 S HA -0.060 4.410 4.470 0.000 0.000 0.226 102 S C 2.025 176.564 174.600 -0.102 0.000 1.033 102 S CA 1.522 59.584 58.200 -0.230 0.000 1.011 102 S CB -0.657 62.284 63.200 -0.431 0.000 0.852 102 S HN 0.626 nan 8.310 nan 0.000 0.457 103 A N 1.183 123.961 122.820 -0.070 0.000 1.930 103 A HA 0.295 4.615 4.320 0.000 0.000 0.217 103 A C 2.456 180.020 177.584 -0.034 0.000 1.175 103 A CA 1.701 53.717 52.037 -0.035 0.000 0.627 103 A CB -1.335 17.648 19.000 -0.029 0.000 0.815 103 A HN 0.741 nan 8.150 nan 0.000 0.443 104 A N -0.352 122.442 122.820 -0.042 0.000 1.865 104 A HA -0.057 4.263 4.320 0.000 0.000 0.217 104 A C 2.221 179.787 177.584 -0.030 0.000 1.191 104 A CA 1.901 53.915 52.037 -0.039 0.000 0.623 104 A CB -1.138 17.837 19.000 -0.041 0.000 0.826 104 A HN 0.413 nan 8.150 nan 0.000 0.444 105 V N -0.100 119.798 119.914 -0.027 0.000 2.324 105 V HA -0.309 3.811 4.120 0.000 0.000 0.250 105 V C 3.049 179.163 176.094 0.032 0.000 1.060 105 V CA 2.198 64.496 62.300 -0.005 0.000 1.042 105 V CB -1.256 30.550 31.823 -0.028 0.000 0.650 105 V HN 0.649 nan 8.190 nan 0.000 0.450 106 A N -0.545 122.284 122.820 0.015 0.000 1.898 106 A HA -0.135 4.185 4.320 0.000 0.000 0.216 106 A C 2.372 179.992 177.584 0.061 0.000 1.181 106 A CA 1.939 54.008 52.037 0.053 0.000 0.620 106 A CB -0.615 18.404 19.000 0.031 0.000 0.819 106 A HN 0.339 nan 8.150 nan 0.000 0.442 107 V N -0.114 119.804 119.914 0.006 0.000 2.343 107 V HA -0.228 3.892 4.120 0.000 0.000 0.247 107 V C 3.046 179.115 176.094 -0.042 0.000 1.051 107 V CA 1.898 64.180 62.300 -0.030 0.000 1.036 107 V CB -1.205 30.588 31.823 -0.049 0.000 0.654 107 V HN 0.609 nan 8.190 nan 0.000 0.451 108 A N -0.516 122.281 122.820 -0.038 0.000 1.877 108 A HA -0.230 4.090 4.320 0.000 0.000 0.216 108 A C 2.122 179.663 177.584 -0.071 0.000 1.186 108 A CA 1.984 53.971 52.037 -0.084 0.000 0.620 108 A CB -0.719 18.232 19.000 -0.080 0.000 0.822 108 A HN 0.514 nan 8.150 nan 0.000 0.443 109 F N 0.541 120.422 119.950 -0.116 0.000 2.134 109 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 109 F C 2.222 177.958 175.800 -0.106 0.000 1.097 109 F CA 1.845 59.770 58.000 -0.125 0.000 1.264 109 F CB -0.145 38.796 39.000 -0.099 0.000 1.001 109 F HN 0.030 nan 8.300 nan 0.000 0.479 110 V N 0.680 120.608 119.914 0.023 0.000 2.358 110 V HA -0.267 3.853 4.120 0.000 0.000 0.246 110 V C 2.476 178.546 176.094 -0.040 0.000 1.047 110 V CA 2.085 64.396 62.300 0.018 0.000 1.035 110 V CB -0.658 31.188 31.823 0.039 0.000 0.658 110 V HN 0.243 nan 8.190 nan 0.000 0.452 111 R N 0.194 120.630 120.500 -0.106 0.000 2.094 111 R HA -0.197 4.143 4.340 0.000 0.000 0.239 111 R C 2.476 178.720 176.300 -0.094 0.000 1.137 111 R CA 1.730 57.766 56.100 -0.106 0.000 0.943 111 R CB -0.774 29.445 30.300 -0.134 0.000 0.850 111 R HN 0.528 nan 8.270 nan 0.000 0.433 112 A N 0.566 123.256 122.820 -0.215 0.000 1.917 112 A HA -0.216 4.104 4.320 0.000 0.000 0.219 112 A C 2.235 179.674 177.584 -0.242 0.000 1.182 112 A CA 2.102 53.992 52.037 -0.245 0.000 0.633 112 A CB -0.575 18.201 19.000 -0.374 0.000 0.819 112 A HN 0.304 nan 8.150 nan 0.000 0.448 113 S N -1.465 113.986 115.700 -0.416 0.000 2.356 113 S HA -0.147 4.323 4.470 0.000 0.000 0.223 113 S C 1.860 176.510 174.600 0.084 0.000 1.032 113 S CA 1.599 59.569 58.200 -0.383 0.000 1.005 113 S CB -0.577 62.376 63.200 -0.412 0.000 0.867 113 S HN 0.648 nan 8.310 nan 0.000 0.449 114 Y N 1.718 122.011 120.300 -0.012 0.000 2.242 114 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 114 Y C 2.440 178.382 175.900 0.070 0.000 1.137 114 Y CA 1.070 59.202 58.100 0.054 0.000 1.181 114 Y CB -0.612 37.855 38.460 0.011 0.000 0.989 114 Y HN 0.228 nan 8.280 nan 0.000 0.527 115 D N -0.661 119.856 120.400 0.195 0.000 2.117 115 D HA -0.240 4.400 4.640 0.000 0.000 0.197 115 D C 2.065 178.457 176.300 0.153 0.000 0.987 115 D CA 1.083 55.168 54.000 0.141 0.000 0.829 115 D CB -0.454 40.413 40.800 0.111 0.000 0.961 115 D HN 0.256 nan 8.370 nan 0.000 0.460 116 F N 0.580 120.544 119.950 0.024 0.000 2.095 116 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 116 F C 1.907 177.744 175.800 0.061 0.000 1.104 116 F CA 1.291 59.319 58.000 0.047 0.000 1.232 116 F CB -0.137 38.898 39.000 0.058 0.000 0.987 116 F HN -0.030 nan 8.300 nan 0.000 0.475 117 L N -0.072 121.313 121.223 0.269 0.000 2.551 117 L HA 0.122 4.462 4.340 0.000 0.000 0.228 117 L C 1.687 178.557 176.870 -0.000 0.000 1.153 117 L CA 0.709 55.609 54.840 0.101 0.000 0.851 117 L CB -1.045 41.062 42.059 0.081 0.000 0.959 117 L HN 0.474 nan 8.230 nan 0.000 0.451 118 G N 0.538 109.350 108.800 0.019 0.000 2.147 118 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 118 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 118 G C 0.145 175.069 174.900 0.040 0.000 1.005 118 G CA -0.027 45.081 45.100 0.013 0.000 0.713 118 G HN 0.360 nan 8.290 nan 0.000 0.515 119 K N 0.938 121.380 120.400 0.072 0.000 2.130 119 K HA 0.535 4.855 4.320 0.000 0.000 0.268 119 K C 0.806 177.539 176.600 0.223 0.000 0.983 119 K CA 0.012 56.365 56.287 0.109 0.000 0.893 119 K CB 1.186 33.689 32.500 0.005 0.000 1.066 119 K HN 0.354 nan 8.250 nan 0.000 0.450 120 S N 2.190 117.992 115.700 0.170 0.000 2.562 120 S HA 0.218 4.688 4.470 0.000 0.000 0.281 120 S C -0.354 174.340 174.600 0.156 0.000 1.333 120 S CA -0.804 57.474 58.200 0.131 0.000 1.052 120 S CB 0.555 63.799 63.200 0.073 0.000 0.884 120 S HN 0.424 nan 8.310 nan 0.000 0.506 121 L N 2.831 124.064 121.223 0.017 0.000 2.372 121 L HA 0.461 4.801 4.340 0.000 0.000 0.273 121 L C -0.119 176.662 176.870 -0.148 0.000 0.989 121 L CA 0.045 54.772 54.840 -0.188 0.000 0.841 121 L CB 1.525 43.366 42.059 -0.363 0.000 1.225 121 L HN 0.849 nan 8.230 nan 0.000 0.414 122 T N 3.097 117.570 114.554 -0.136 0.000 2.882 122 T HA 0.192 4.542 4.350 0.000 0.000 0.287 122 T C 1.273 175.892 174.700 -0.135 0.000 1.014 122 T CA -0.407 61.631 62.100 -0.103 0.000 1.049 122 T CB 1.403 70.230 68.868 -0.069 0.000 1.001 122 T HN 0.582 nan 8.240 nan 0.000 0.525 123 K N 0.844 121.185 120.400 -0.099 0.000 1.991 123 K HA -0.133 4.187 4.320 0.000 0.000 0.212 123 K C 2.287 178.820 176.600 -0.113 0.000 1.049 123 K CA 1.255 57.483 56.287 -0.099 0.000 0.932 123 K CB 0.009 32.469 32.500 -0.066 0.000 0.717 123 K HN 0.453 nan 8.250 nan 0.000 0.441 124 E N 0.700 120.844 120.200 -0.094 0.000 2.160 124 E HA -0.223 4.127 4.350 0.000 0.000 0.195 124 E C 1.880 178.392 176.600 -0.146 0.000 0.991 124 E CA 1.128 57.469 56.400 -0.098 0.000 0.810 124 E CB 0.093 29.754 29.700 -0.066 0.000 0.742 124 E HN 0.330 nan 8.360 nan 0.000 0.466 125 E N -0.024 120.080 120.200 -0.161 0.000 2.047 125 E HA -0.178 4.172 4.350 0.000 0.000 0.191 125 E C 2.157 178.578 176.600 -0.297 0.000 0.987 125 E CA 0.649 56.921 56.400 -0.214 0.000 0.799 125 E CB -0.058 29.532 29.700 -0.184 0.000 0.752 125 E HN 0.070 nan 8.360 nan 0.000 0.449 126 L N 1.142 122.192 121.223 -0.288 0.000 2.042 126 L HA -0.198 4.142 4.340 0.000 0.000 0.210 126 L C 2.022 178.756 176.870 -0.227 0.000 1.076 126 L CA 1.502 56.177 54.840 -0.275 0.000 0.749 126 L CB -0.550 41.372 42.059 -0.228 0.000 0.893 126 L HN 0.243 nan 8.230 nan 0.000 0.432 127 I N -0.094 120.359 120.570 -0.194 0.000 2.127 127 I HA -0.256 3.914 4.170 0.000 0.000 0.241 127 I C 2.550 178.519 176.117 -0.246 0.000 1.075 127 I CA 1.362 62.563 61.300 -0.164 0.000 1.334 127 I CB -1.303 36.628 38.000 -0.115 0.000 1.040 127 I HN 0.375 nan 8.210 nan 0.000 0.405 128 E N 0.840 120.819 120.200 -0.369 0.000 2.051 128 E HA -0.199 4.151 4.350 0.000 0.000 0.192 128 E C 2.139 178.041 176.600 -1.162 0.000 0.991 128 E CA 1.028 56.999 56.400 -0.714 0.000 0.799 128 E CB -0.245 29.003 29.700 -0.754 0.000 0.748 128 E HN 0.445 nan 8.360 nan 0.000 0.449 129 K N 0.461 120.396 120.400 -0.775 0.000 2.097 129 K HA 0.011 4.331 4.320 0.000 0.000 0.205 129 K C 2.094 178.596 176.600 -0.164 0.000 1.050 129 K CA 0.900 56.905 56.287 -0.471 0.000 0.938 129 K CB -0.195 32.196 32.500 -0.182 0.000 0.718 129 K HN 0.056 nan 8.250 nan 0.000 0.442 130 A N 1.708 124.437 122.820 -0.152 0.000 1.898 130 A HA -0.174 4.146 4.320 0.000 0.000 0.216 130 A C 1.913 179.500 177.584 0.005 0.000 1.181 130 A CA 1.728 53.740 52.037 -0.040 0.000 0.620 130 A CB -0.696 18.270 19.000 -0.056 0.000 0.819 130 A HN 0.389 nan 8.150 nan 0.000 0.442 131 N N -1.078 117.602 118.700 -0.033 0.000 2.120 131 N HA -0.185 4.555 4.740 0.000 0.000 0.188 131 N C 1.480 177.141 175.510 0.251 0.000 1.024 131 N CA 1.641 54.742 53.050 0.084 0.000 0.852 131 N CB -0.201 38.336 38.487 0.083 0.000 1.003 131 N HN 0.686 nan 8.380 nan 0.000 0.424 132 W N 1.161 122.489 121.300 0.046 0.000 2.363 132 W HA 0.121 4.781 4.660 0.000 0.000 0.296 132 W C 2.444 178.995 176.519 0.053 0.000 1.212 132 W CA 0.440 57.815 57.345 0.051 0.000 1.260 132 W CB -1.249 28.247 29.460 0.061 0.000 1.131 132 W HN 0.090 nan 8.180 nan 0.000 0.530 133 A N 0.451 123.430 122.820 0.265 0.000 1.898 133 A HA -0.191 4.129 4.320 0.000 0.000 0.216 133 A C 1.894 179.544 177.584 0.111 0.000 1.181 133 A CA 1.738 53.873 52.037 0.163 0.000 0.620 133 A CB -0.750 18.331 19.000 0.134 0.000 0.819 133 A HN 0.341 nan 8.150 nan 0.000 0.442 134 E N -0.744 119.523 120.200 0.112 0.000 2.058 134 E HA -0.295 4.055 4.350 0.000 0.000 0.194 134 E C 2.219 178.897 176.600 0.129 0.000 0.997 134 E CA 1.574 58.038 56.400 0.108 0.000 0.801 134 E CB -0.170 29.590 29.700 0.100 0.000 0.746 134 E HN 0.715 nan 8.360 nan 0.000 0.450 135 Q N 1.120 120.999 119.800 0.132 0.000 2.061 135 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 135 Q C 1.926 177.975 176.000 0.083 0.000 0.984 135 Q CA 1.660 57.523 55.803 0.100 0.000 0.846 135 Q CB -0.270 28.531 28.738 0.105 0.000 0.902 135 Q HN 0.346 nan 8.270 nan 0.000 0.421 136 I N -0.023 120.604 120.570 0.096 0.000 2.202 136 I HA -0.225 3.945 4.170 0.000 0.000 0.242 136 I C 2.213 178.386 176.117 0.094 0.000 1.091 136 I CA 1.114 62.464 61.300 0.082 0.000 1.368 136 I CB -0.414 37.637 38.000 0.084 0.000 1.058 136 I HN 0.355 nan 8.210 nan 0.000 0.410 137 A N -0.845 122.025 122.820 0.082 0.000 1.970 137 A HA -0.203 4.117 4.320 0.000 0.000 0.216 137 A C 2.037 179.651 177.584 0.049 0.000 1.170 137 A CA 1.643 53.723 52.037 0.071 0.000 0.645 137 A CB -0.446 18.554 19.000 0.001 0.000 0.816 137 A HN 0.522 nan 8.150 nan 0.000 0.447 138 H N -3.080 115.952 119.070 -0.062 0.000 3.241 138 H HA 0.338 4.894 4.556 0.000 0.000 0.260 138 H C 1.236 176.540 175.328 -0.039 0.000 1.084 138 H CA 0.791 56.772 56.048 -0.111 0.000 1.203 138 H CB 0.683 30.396 29.762 -0.082 0.000 1.524 138 H HN 0.505 nan 8.280 nan 0.000 0.521 139 G N 0.773 109.550 108.800 -0.039 0.000 2.234 139 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 139 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 139 G C 0.034 174.901 174.900 -0.054 0.000 0.997 139 G CA 0.297 45.356 45.100 -0.069 0.000 0.623 139 G HN 0.688 nan 8.290 nan 0.000 0.514 140 K N -0.293 120.086 120.400 -0.036 0.000 2.562 140 K HA 0.672 4.992 4.320 0.000 0.000 0.267 140 K C -3.481 173.168 176.600 0.083 0.000 0.938 140 K CA -1.857 54.442 56.287 0.020 0.000 0.840 140 K CB 3.130 35.627 32.500 -0.004 0.000 1.390 140 K HN 0.075 nan 8.250 nan 0.000 0.428 141 P HA 0.120 nan 4.420 nan 0.000 0.278 141 P C -0.915 176.433 177.300 0.081 0.000 1.266 141 P CA -0.615 62.545 63.100 0.099 0.000 0.807 141 P CB 1.470 33.240 31.700 0.116 0.000 1.094 142 S N -0.343 115.397 115.700 0.067 0.000 2.718 142 S HA 0.467 4.937 4.470 0.000 0.000 0.294 142 S C 1.386 176.018 174.600 0.054 0.000 1.157 142 S CA -0.314 57.915 58.200 0.048 0.000 1.121 142 S CB -0.355 62.852 63.200 0.013 0.000 1.015 142 S HN 0.553 nan 8.310 nan 0.000 0.479 143 G N 4.190 113.044 108.800 0.089 0.000 2.446 143 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 143 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 143 G C 1.230 176.193 174.900 0.105 0.000 1.168 143 G CA 1.007 46.171 45.100 0.107 0.000 0.771 143 G HN 0.732 nan 8.290 nan 0.000 0.551 144 I N 0.463 121.093 120.570 0.100 0.000 2.252 144 I HA -0.123 4.047 4.170 0.000 0.000 0.245 144 I C 2.127 178.210 176.117 -0.057 0.000 1.102 144 I CA 1.677 62.956 61.300 -0.036 0.000 1.385 144 I CB -0.035 37.751 38.000 -0.357 0.000 1.064 144 I HN 0.044 nan 8.210 nan 0.000 0.414 145 D N 0.269 120.640 120.400 -0.048 0.000 2.097 145 D HA -0.168 4.472 4.640 0.000 0.000 0.195 145 D C 2.177 178.462 176.300 -0.025 0.000 0.989 145 D CA 1.910 55.883 54.000 -0.044 0.000 0.827 145 D CB -0.583 40.192 40.800 -0.041 0.000 0.966 145 D HN 0.316 nan 8.370 nan 0.000 0.456 146 T N 0.414 114.962 114.554 -0.010 0.000 2.746 146 T HA -0.194 4.156 4.350 0.000 0.000 0.267 146 T C 1.866 176.557 174.700 -0.015 0.000 1.039 146 T CA 1.423 63.514 62.100 -0.014 0.000 1.142 146 T CB -0.222 68.640 68.868 -0.010 0.000 0.866 146 T HN 0.051 nan 8.240 nan 0.000 0.444 147 Q N 1.100 120.901 119.800 0.002 0.000 2.079 147 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 147 Q C 2.266 178.269 176.000 0.005 0.000 0.974 147 Q CA 1.908 57.717 55.803 0.010 0.000 0.840 147 Q CB -0.937 27.828 28.738 0.044 0.000 0.898 147 Q HN 0.454 nan 8.270 nan 0.000 0.430 148 T N 0.846 115.399 114.554 -0.002 0.000 2.708 148 T HA -0.099 4.252 4.350 0.000 0.000 0.266 148 T C 1.796 176.492 174.700 -0.008 0.000 1.037 148 T CA 1.554 63.651 62.100 -0.004 0.000 1.146 148 T CB -0.280 68.576 68.868 -0.020 0.000 0.865 148 T HN 0.261 nan 8.240 nan 0.000 0.435 149 I N 0.635 121.196 120.570 -0.016 0.000 2.142 149 I HA -0.161 4.009 4.170 0.000 0.000 0.240 149 I C 2.521 178.621 176.117 -0.029 0.000 1.078 149 I CA 1.024 62.311 61.300 -0.022 0.000 1.343 149 I CB -0.455 37.528 38.000 -0.029 0.000 1.046 149 I HN 0.082 nan 8.210 nan 0.000 0.405 150 V N 0.877 120.771 119.914 -0.033 0.000 2.261 150 V HA -0.277 3.843 4.120 0.000 0.000 0.246 150 V C 2.643 178.717 176.094 -0.033 0.000 1.047 150 V CA 2.310 64.584 62.300 -0.043 0.000 1.015 150 V CB -0.824 30.967 31.823 -0.054 0.000 0.642 150 V HN 0.613 nan 8.190 nan 0.000 0.446 151 S N 0.410 116.098 115.700 -0.020 0.000 2.423 151 S HA 0.006 4.476 4.470 0.000 0.000 0.231 151 S C 1.789 176.385 174.600 -0.007 0.000 1.014 151 S CA 1.042 59.236 58.200 -0.010 0.000 0.965 151 S CB -0.437 62.766 63.200 0.005 0.000 0.785 151 S HN 1.381 nan 8.310 nan 0.000 0.495 152 G N 0.844 109.639 108.800 -0.008 0.000 2.179 152 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 152 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 152 G C -0.114 174.789 174.900 0.005 0.000 1.010 152 G CA 0.684 45.780 45.100 -0.006 0.000 0.736 152 G HN 0.674 nan 8.290 nan 0.000 0.513 153 K N -0.081 120.327 120.400 0.013 0.000 2.395 153 K HA 0.591 4.911 4.320 0.000 0.000 0.247 153 K C -2.760 173.860 176.600 0.034 0.000 0.973 153 K CA -2.418 53.885 56.287 0.025 0.000 0.828 153 K CB 2.366 34.885 32.500 0.032 0.000 1.272 153 K HN -0.082 nan 8.250 nan 0.000 0.439 154 P HA 0.082 nan 4.420 nan 0.000 0.271 154 P C -1.025 176.325 177.300 0.084 0.000 1.218 154 P CA -0.407 62.724 63.100 0.051 0.000 0.780 154 P CB 0.629 32.357 31.700 0.046 0.000 0.901 155 V N 3.291 123.253 119.914 0.081 0.000 2.540 155 V HA 0.425 4.545 4.120 0.000 0.000 0.302 155 V C -1.008 175.200 176.094 0.190 0.000 1.035 155 V CA -0.374 62.003 62.300 0.129 0.000 0.873 155 V CB 1.650 33.503 31.823 0.051 0.000 0.992 155 V HN 0.608 nan 8.190 nan 0.000 0.428 156 W N 7.121 128.484 121.300 0.106 0.000 2.471 156 W HA 0.750 5.410 4.660 0.000 0.000 0.318 156 W C -1.814 174.902 176.519 0.328 0.000 1.034 156 W CA -1.692 55.726 57.345 0.122 0.000 1.224 156 W CB 1.236 30.754 29.460 0.097 0.000 1.335 156 W HN 0.322 nan 8.180 nan 0.000 0.452 157 F N 4.799 124.674 119.950 -0.124 0.000 2.421 157 F HA 0.507 5.034 4.527 0.001 0.000 0.337 157 F C -0.002 175.466 175.800 -0.552 0.000 1.105 157 F CA -1.095 56.695 58.000 -0.350 0.000 1.049 157 F CB 1.856 40.769 39.000 -0.146 0.000 1.139 157 F HN 0.308 nan 8.300 nan 0.000 0.479 158 Q N 2.744 122.141 119.800 -0.672 0.000 2.313 158 Q HA 0.362 4.702 4.340 0.000 0.000 0.260 158 Q C -0.165 175.456 176.000 -0.633 0.000 0.972 158 Q CA -0.526 54.937 55.803 -0.567 0.000 0.886 158 Q CB 1.874 30.257 28.738 -0.592 0.000 1.373 158 Q HN 0.629 nan 8.270 nan 0.000 0.416 159 K N 1.170 121.356 120.400 -0.357 0.000 1.692 159 K HA -0.278 4.042 4.320 0.000 0.000 0.132 159 K C 0.298 176.665 176.600 -0.389 0.000 1.028 159 K CA 1.782 57.902 56.287 -0.279 0.000 0.304 159 K CB -1.474 30.943 32.500 -0.138 0.000 0.686 159 K HN 0.810 nan 8.250 nan 0.000 0.815 160 G N 1.817 110.467 108.800 -0.249 0.000 3.605 160 G HA2 0.293 4.253 3.960 0.000 0.000 0.277 160 G HA3 0.293 4.253 3.960 0.000 0.000 0.277 160 G C -0.460 174.471 174.900 0.052 0.000 1.093 160 G CA 0.658 45.651 45.100 -0.179 0.000 0.821 160 G HN 0.624 nan 8.290 nan 0.000 0.532 161 H N -2.790 116.203 119.070 -0.128 0.000 2.980 161 H HA 0.838 5.394 4.556 0.000 0.000 0.367 161 H C -0.744 174.512 175.328 -0.119 0.000 1.206 161 H CA -0.942 55.088 56.048 -0.030 0.000 1.126 161 H CB 1.727 31.413 29.762 -0.128 0.000 1.838 161 H HN 0.143 nan 8.280 nan 0.000 0.552 162 A N 1.484 124.320 122.820 0.026 0.000 2.515 162 A HA 0.685 5.005 4.320 0.000 0.000 0.298 162 A C -1.267 176.349 177.584 0.054 0.000 1.059 162 A CA -0.863 51.139 52.037 -0.058 0.000 0.698 162 A CB 1.738 20.680 19.000 -0.097 0.000 1.289 162 A HN 0.699 nan 8.150 nan 0.000 0.404 163 E N 0.341 120.616 120.200 0.125 0.000 2.393 163 E HA 0.540 4.890 4.350 0.000 0.000 0.273 163 E C -1.287 175.459 176.600 0.242 0.000 0.918 163 E CA -0.572 55.946 56.400 0.197 0.000 0.773 163 E CB 2.062 31.941 29.700 0.298 0.000 1.275 163 E HN 0.475 nan 8.360 nan 0.000 0.451 164 T N 1.962 116.624 114.554 0.180 0.000 2.758 164 T HA 0.477 4.827 4.350 0.000 0.000 0.285 164 T C 0.606 175.390 174.700 0.138 0.000 0.981 164 T CA -0.467 61.722 62.100 0.149 0.000 0.965 164 T CB 0.343 69.269 68.868 0.096 0.000 0.927 164 T HN 0.135 nan 8.240 nan 0.000 0.448 165 L N 2.200 123.503 121.223 0.133 0.000 2.488 165 L HA 0.500 4.840 4.340 0.000 0.000 0.249 165 L C 0.843 177.746 176.870 0.056 0.000 1.151 165 L CA -1.120 53.774 54.840 0.090 0.000 0.806 165 L CB 0.420 42.514 42.059 0.059 0.000 1.261 165 L HN 0.425 nan 8.230 nan 0.000 0.484 166 K N -0.468 119.953 120.400 0.035 0.000 2.138 166 K HA 0.196 4.516 4.320 0.000 0.000 0.251 166 K C -0.240 176.384 176.600 0.041 0.000 1.015 166 K CA -0.464 55.846 56.287 0.038 0.000 0.917 166 K CB 0.441 32.967 32.500 0.042 0.000 1.021 166 K HN 0.441 nan 8.250 nan 0.000 0.485 167 T N 1.849 116.426 114.554 0.038 0.000 2.939 167 T HA -0.086 4.264 4.350 0.000 0.000 0.312 167 T C -0.023 174.703 174.700 0.045 0.000 1.064 167 T CA -0.079 62.039 62.100 0.030 0.000 1.136 167 T CB 0.101 68.977 68.868 0.014 0.000 1.035 167 T HN 0.211 nan 8.240 nan 0.000 0.538 168 L N 3.743 124.986 121.223 0.032 0.000 2.462 168 L HA 0.321 4.662 4.340 0.000 0.000 0.272 168 L C 0.408 177.297 176.870 0.031 0.000 1.166 168 L CA 0.751 55.615 54.840 0.040 0.000 0.880 168 L CB 0.742 42.816 42.059 0.026 0.000 1.142 168 L HN 0.589 nan 8.230 nan 0.000 0.473 169 S N 6.177 121.927 115.700 0.084 0.000 2.496 169 S HA 0.600 5.071 4.470 0.000 0.000 0.221 169 S C -1.056 173.593 174.600 0.082 0.000 1.260 169 S CA -0.622 57.586 58.200 0.014 0.000 1.181 169 S CB -0.082 63.042 63.200 -0.127 0.000 1.136 169 S HN 0.535 nan 8.310 nan 0.000 0.467 170 L N 2.923 124.143 121.223 -0.005 0.000 2.385 170 L HA 0.517 4.857 4.340 0.000 0.000 0.273 170 L C -0.493 176.262 176.870 -0.191 0.000 0.990 170 L CA -0.958 53.878 54.840 -0.007 0.000 0.821 170 L CB 1.860 43.965 42.059 0.077 0.000 1.279 170 L HN 0.448 nan 8.230 nan 0.000 0.412 171 D N 2.608 122.883 120.400 -0.209 0.000 2.498 171 D HA 0.482 5.122 4.640 0.000 0.000 0.229 171 D C 0.110 176.005 176.300 -0.676 0.000 1.188 171 D CA 0.522 54.337 54.000 -0.308 0.000 1.028 171 D CB 0.235 40.941 40.800 -0.157 0.000 1.087 171 D HN 0.692 nan 8.370 nan 0.000 0.510 172 G N 1.139 109.470 108.800 -0.783 0.000 2.320 172 G HA2 0.353 4.313 3.960 0.000 0.000 0.296 172 G HA3 0.353 4.313 3.960 0.000 0.000 0.296 172 G C -1.972 172.553 174.900 -0.625 0.000 1.306 172 G CA -0.845 43.645 45.100 -1.016 0.000 0.836 172 G HN 0.129 nan 8.290 nan 0.000 0.517 173 Y N -0.746 119.406 120.300 -0.248 0.000 2.545 173 Y HA 0.793 5.344 4.550 0.000 0.000 0.348 173 Y C 0.260 176.233 175.900 0.121 0.000 1.002 173 Y CA -0.833 57.257 58.100 -0.017 0.000 1.039 173 Y CB 2.684 41.146 38.460 0.003 0.000 1.271 173 Y HN 0.619 nan 8.280 nan 0.000 0.467 174 M N 2.764 122.531 119.600 0.278 0.000 2.197 174 M HA 0.618 5.098 4.480 0.000 0.000 0.301 174 M C -2.070 174.392 176.300 0.269 0.000 0.987 174 M CA -0.775 54.681 55.300 0.260 0.000 0.921 174 M CB 0.969 33.704 32.600 0.226 0.000 1.569 174 M HN 0.441 nan 8.290 nan 0.000 0.431 175 V N 5.635 125.695 119.914 0.243 0.000 2.461 175 V HA 0.309 4.429 4.120 0.000 0.000 0.275 175 V C -0.278 175.958 176.094 0.238 0.000 1.047 175 V CA -0.555 61.886 62.300 0.235 0.000 0.955 175 V CB 1.202 33.130 31.823 0.174 0.000 0.988 175 V HN 0.650 nan 8.190 nan 0.000 0.471 176 V N 7.210 127.311 119.914 0.311 0.000 2.370 176 V HA 0.481 4.601 4.120 0.000 0.000 0.279 176 V C -0.072 176.259 176.094 0.396 0.000 1.029 176 V CA -0.299 62.180 62.300 0.299 0.000 0.870 176 V CB 1.404 33.371 31.823 0.239 0.000 0.984 176 V HN 0.659 nan 8.190 nan 0.000 0.451 177 I N 3.993 124.721 120.570 0.262 0.000 2.433 177 I HA 0.426 4.596 4.170 0.000 0.000 0.292 177 I C -0.666 175.591 176.117 0.233 0.000 1.001 177 I CA -0.432 60.997 61.300 0.215 0.000 1.119 177 I CB 2.026 40.097 38.000 0.118 0.000 1.289 177 I HN 0.525 nan 8.210 nan 0.000 0.438 178 D N 3.524 124.080 120.400 0.261 0.000 2.256 178 D HA 0.171 4.811 4.640 0.000 0.000 0.240 178 D C 0.949 177.325 176.300 0.127 0.000 1.062 178 D CA -0.439 53.709 54.000 0.247 0.000 0.832 178 D CB 1.642 42.690 40.800 0.413 0.000 1.135 178 D HN 0.641 nan 8.370 nan 0.000 0.484 179 T N 0.891 115.494 114.554 0.082 0.000 3.113 179 T HA 0.398 4.748 4.350 0.000 0.000 0.256 179 T C 1.182 175.892 174.700 0.017 0.000 1.131 179 T CA 0.496 62.616 62.100 0.033 0.000 1.074 179 T CB -0.458 68.425 68.868 0.025 0.000 0.944 179 T HN 0.761 nan 8.240 nan 0.000 0.516 180 G N 0.765 109.600 108.800 0.058 0.000 2.632 180 G HA2 -0.145 3.815 3.960 0.000 0.000 0.224 180 G HA3 -0.145 3.815 3.960 0.000 0.000 0.224 180 G C -0.268 174.647 174.900 0.024 0.000 1.341 180 G CA -0.545 44.592 45.100 0.061 0.000 0.880 180 G HN 0.591 nan 8.290 nan 0.000 0.566 185 T N 1.184 115.748 114.554 0.017 0.000 10.068 185 T HA -0.132 4.218 4.350 0.000 0.000 0.348 185 T C -0.122 174.591 174.700 0.021 0.000 1.887 185 T CA 1.631 63.746 62.100 0.025 0.000 3.059 185 T CB -0.864 68.024 68.868 0.032 0.000 2.181 185 T HN 0.523 nan 8.240 nan 0.000 0.815 186 R N 2.345 122.850 120.500 0.009 0.000 2.459 186 R HA 0.563 4.903 4.340 0.000 0.000 0.281 186 R C 0.486 176.776 176.300 -0.017 0.000 1.050 186 R CA -0.458 55.640 56.100 -0.002 0.000 1.055 186 R CB 0.193 30.488 30.300 -0.009 0.000 1.045 186 R HN 0.428 nan 8.270 nan 0.000 0.495 187 Q N 0.752 120.536 119.800 -0.028 0.000 2.373 187 Q HA 0.212 4.553 4.340 0.000 0.000 0.255 187 Q C -0.107 175.838 176.000 -0.093 0.000 0.980 187 Q CA -0.099 55.678 55.803 -0.043 0.000 0.882 187 Q CB 0.881 29.593 28.738 -0.043 0.000 1.249 187 Q HN 0.652 nan 8.270 nan 0.000 0.438 188 A N 2.737 125.495 122.820 -0.103 0.000 3.026 188 A HA 0.348 4.668 4.320 0.000 0.000 0.272 188 A C 0.341 177.709 177.584 -0.360 0.000 1.782 188 A CA -0.404 51.528 52.037 -0.174 0.000 1.451 188 A CB -0.952 17.983 19.000 -0.108 0.000 1.081 188 A HN 0.431 nan 8.150 nan 0.000 0.611 189 V N -0.951 118.723 119.914 -0.400 0.000 3.096 189 V HA 0.812 4.932 4.120 0.000 0.000 0.319 189 V C -0.240 175.471 176.094 -0.637 0.000 1.103 189 V CA -0.986 60.971 62.300 -0.572 0.000 1.016 189 V CB 1.029 32.667 31.823 -0.309 0.000 1.090 189 V HN 0.710 nan 8.190 nan 0.000 0.449 200 Q N -1.254 118.587 119.800 0.067 0.000 2.282 200 Q HA -0.303 4.037 4.340 0.000 0.000 0.182 200 Q C 0.908 176.962 176.000 0.090 0.000 0.609 200 Q CA 1.386 57.221 55.803 0.054 0.000 1.397 200 Q CB -1.580 27.182 28.738 0.040 0.000 1.458 200 Q HN 0.469 nan 8.270 nan 0.000 0.852 201 Y N 0.021 120.324 120.300 0.004 0.000 2.421 201 Y HA -0.118 4.433 4.550 0.000 0.000 0.292 201 Y C 1.662 177.577 175.900 0.024 0.000 1.136 201 Y CA 1.896 60.015 58.100 0.030 0.000 1.255 201 Y CB 0.020 38.499 38.460 0.032 0.000 0.991 201 Y HN 0.219 nan 8.280 nan 0.000 0.552 202 M N -0.126 119.410 119.600 -0.107 0.000 2.159 202 M HA -0.176 4.304 4.480 0.000 0.000 0.263 202 M C 2.430 178.565 176.300 -0.276 0.000 1.063 202 M CA 1.843 57.018 55.300 -0.208 0.000 1.110 202 M CB -1.556 30.991 32.600 -0.088 0.000 1.374 202 M HN 0.484 nan 8.290 nan 0.000 0.411 203 S N -1.191 114.364 115.700 -0.242 0.000 2.402 203 S HA -0.186 4.285 4.470 0.000 0.000 0.229 203 S C 1.867 176.054 174.600 -0.690 0.000 1.021 203 S CA 1.417 59.356 58.200 -0.435 0.000 0.974 203 S CB -0.840 62.207 63.200 -0.255 0.000 0.800 203 S HN 0.562 nan 8.310 nan 0.000 0.484 204 H N 1.754 120.577 119.070 -0.413 0.000 2.357 204 H HA 0.072 4.628 4.556 0.000 0.000 0.301 204 H C 1.762 176.916 175.328 -0.289 0.000 1.082 204 H CA 1.797 57.690 56.048 -0.258 0.000 1.342 204 H CB -0.520 29.173 29.762 -0.115 0.000 1.389 204 H HN 0.248 nan 8.280 nan 0.000 0.511 205 V N 0.748 120.343 119.914 -0.531 0.000 2.453 205 V HA -0.176 3.944 4.120 0.000 0.000 0.247 205 V C 2.491 178.386 176.094 -0.331 0.000 1.048 205 V CA 1.933 63.942 62.300 -0.484 0.000 1.049 205 V CB -0.556 30.972 31.823 -0.491 0.000 0.672 205 V HN 0.404 nan 8.190 nan 0.000 0.457 206 K N 0.069 120.267 120.400 -0.335 0.000 2.032 206 K HA -0.230 4.090 4.320 0.000 0.000 0.209 206 K C 2.112 178.631 176.600 -0.135 0.000 1.048 206 K CA 2.063 58.208 56.287 -0.236 0.000 0.927 206 K CB -0.285 32.056 32.500 -0.264 0.000 0.712 206 K HN 0.664 nan 8.250 nan 0.000 0.441 207 H N -0.184 118.809 119.070 -0.129 0.000 2.395 207 H HA -0.063 4.493 4.556 0.000 0.000 0.299 207 H C 2.156 177.410 175.328 -0.125 0.000 1.070 207 H CA 1.107 57.097 56.048 -0.097 0.000 1.356 207 H CB -0.147 29.584 29.762 -0.052 0.000 1.401 207 H HN 0.371 nan 8.280 nan 0.000 0.524 208 I N -0.491 120.000 120.570 -0.131 0.000 2.493 208 I HA 0.012 4.182 4.170 0.000 0.000 0.254 208 I C 2.398 178.486 176.117 -0.048 0.000 1.160 208 I CA 1.364 62.587 61.300 -0.130 0.000 1.445 208 I CB -0.710 37.137 38.000 -0.256 0.000 1.086 208 I HN 0.100 nan 8.210 nan 0.000 0.433 209 G N 2.617 111.387 108.800 -0.050 0.000 2.553 209 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 209 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 209 G C 1.640 176.564 174.900 0.040 0.000 1.195 209 G CA 1.547 46.644 45.100 -0.005 0.000 0.779 209 G HN 0.702 nan 8.290 nan 0.000 0.577 210 K N 0.320 120.746 120.400 0.042 0.000 2.097 210 K HA 0.108 4.428 4.320 0.000 0.000 0.206 210 K C 2.428 179.057 176.600 0.048 0.000 1.049 210 K CA 1.090 57.409 56.287 0.053 0.000 0.933 210 K CB -0.464 32.064 32.500 0.047 0.000 0.717 210 K HN 0.365 nan 8.250 nan 0.000 0.442 211 L N 1.462 122.708 121.223 0.038 0.000 2.141 211 L HA -0.116 4.224 4.340 0.000 0.000 0.209 211 L C 2.403 179.297 176.870 0.040 0.000 1.094 211 L CA 0.483 55.344 54.840 0.035 0.000 0.763 211 L CB -0.308 41.771 42.059 0.034 0.000 0.908 211 L HN 0.000 nan 8.230 nan 0.000 0.437 212 V N -0.201 119.747 119.914 0.056 0.000 2.515 212 V HA -0.253 3.867 4.120 0.000 0.000 0.250 212 V C 2.317 178.462 176.094 0.086 0.000 1.058 212 V CA 1.298 63.651 62.300 0.089 0.000 1.064 212 V CB -0.277 31.636 31.823 0.150 0.000 0.675 212 V HN 0.312 nan 8.190 nan 0.000 0.461 213 L N 0.415 121.709 121.223 0.119 0.000 2.056 213 L HA -0.092 4.248 4.340 0.000 0.000 0.207 213 L C 2.543 179.392 176.870 -0.035 0.000 1.078 213 L CA 1.868 56.778 54.840 0.116 0.000 0.749 213 L CB -0.683 41.472 42.059 0.161 0.000 0.901 213 L HN 0.179 nan 8.230 nan 0.000 0.433 214 R N -0.584 119.908 120.500 -0.013 0.000 2.115 214 R HA -0.041 4.299 4.340 0.000 0.000 0.230 214 R C 2.236 178.489 176.300 -0.078 0.000 1.111 214 R CA 1.118 57.197 56.100 -0.035 0.000 0.976 214 R CB -0.610 29.687 30.300 -0.005 0.000 0.870 214 R HN 0.496 nan 8.270 nan 0.000 0.445 215 A N 1.122 123.896 122.820 -0.077 0.000 1.972 215 A HA -0.186 4.134 4.320 0.000 0.000 0.219 215 A C 2.220 179.674 177.584 -0.216 0.000 1.169 215 A CA 1.809 53.792 52.037 -0.089 0.000 0.635 215 A CB -0.519 18.469 19.000 -0.020 0.000 0.810 215 A HN 0.435 nan 8.150 nan 0.000 0.446 216 S N 0.215 115.666 115.700 -0.414 0.000 2.356 216 S HA -0.201 4.269 4.470 0.000 0.000 0.223 216 S C 1.569 175.857 174.600 -0.521 0.000 1.032 216 S CA 1.404 59.171 58.200 -0.722 0.000 1.005 216 S CB -0.597 61.577 63.200 -1.710 0.000 0.867 216 S HN 0.572 nan 8.310 nan 0.000 0.449 217 D N 1.267 121.440 120.400 -0.378 0.000 2.097 217 D HA -0.030 4.610 4.640 0.000 0.000 0.197 217 D C 2.201 178.410 176.300 -0.151 0.000 0.984 217 D CA 1.226 55.091 54.000 -0.226 0.000 0.826 217 D CB -0.348 40.427 40.800 -0.042 0.000 0.973 217 D HN 0.279 nan 8.370 nan 0.000 0.460 218 V N 1.452 121.306 119.914 -0.100 0.000 2.324 218 V HA -0.252 3.868 4.120 0.000 0.000 0.250 218 V C 2.469 178.500 176.094 -0.106 0.000 1.060 218 V CA 1.300 63.565 62.300 -0.057 0.000 1.042 218 V CB -0.279 31.516 31.823 -0.048 0.000 0.650 218 V HN 0.164 nan 8.190 nan 0.000 0.450 219 I N -0.646 119.822 120.570 -0.169 0.000 2.286 219 I HA -0.182 3.988 4.170 0.000 0.000 0.245 219 I C 2.413 178.337 176.117 -0.322 0.000 1.104 219 I CA 1.309 62.507 61.300 -0.170 0.000 1.397 219 I CB -0.281 37.638 38.000 -0.134 0.000 1.072 219 I HN 0.315 nan 8.210 nan 0.000 0.417 220 E N -0.160 119.772 120.200 -0.446 0.000 2.209 220 E HA -0.204 4.146 4.350 0.000 0.000 0.196 220 E C 1.127 177.191 176.600 -0.895 0.000 0.993 220 E CA 0.940 56.954 56.400 -0.644 0.000 0.819 220 E CB 0.015 29.280 29.700 -0.724 0.000 0.745 220 E HN 0.562 nan 8.360 nan 0.000 0.477 221 H N -0.903 117.923 119.070 -0.408 0.000 2.592 221 H HA 0.136 4.692 4.556 0.000 0.000 0.279 221 H C -0.335 174.867 175.328 -0.210 0.000 1.089 221 H CA 0.070 55.927 56.048 -0.319 0.000 1.150 221 H CB 0.322 30.004 29.762 -0.134 0.000 1.575 221 H HN 0.213 nan 8.280 nan 0.000 0.547 222 H N -0.141 118.956 119.070 0.045 0.000 2.826 222 H HA -0.164 4.392 4.556 0.000 0.000 0.306 222 H C 0.356 175.723 175.328 0.064 0.000 1.235 222 H CA 0.566 56.636 56.048 0.037 0.000 1.150 222 H CB -1.630 28.147 29.762 0.026 0.000 1.409 222 H HN 0.355 nan 8.280 nan 0.000 0.420 223 K N 0.647 121.122 120.400 0.124 0.000 2.354 223 K HA 0.169 4.489 4.320 0.000 0.000 0.257 223 K C 0.753 177.421 176.600 0.114 0.000 1.062 223 K CA -0.518 55.835 56.287 0.110 0.000 0.971 223 K CB 0.160 32.697 32.500 0.062 0.000 1.305 223 K HN 0.026 nan 8.250 nan 0.000 0.449 224 F N 3.698 123.639 119.950 -0.015 0.000 2.113 224 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 224 F C 1.737 177.499 175.800 -0.065 0.000 1.103 224 F CA 2.054 60.023 58.000 -0.052 0.000 1.248 224 F CB 0.156 39.133 39.000 -0.037 0.000 0.999 224 F HN 0.694 nan 8.300 nan 0.000 0.475 225 E N 0.816 120.972 120.200 -0.073 0.000 2.097 225 E HA -0.213 4.137 4.350 0.000 0.000 0.196 225 E C 2.123 178.623 176.600 -0.167 0.000 1.000 225 E CA 1.618 57.925 56.400 -0.156 0.000 0.804 225 E CB -1.241 28.442 29.700 -0.029 0.000 0.740 225 E HN 0.326 nan 8.360 nan 0.000 0.454 226 A N 0.728 123.489 122.820 -0.098 0.000 1.930 226 A HA -0.035 4.286 4.320 0.000 0.000 0.217 226 A C 2.220 179.739 177.584 -0.108 0.000 1.175 226 A CA 1.287 53.279 52.037 -0.075 0.000 0.627 226 A CB -0.670 18.310 19.000 -0.033 0.000 0.815 226 A HN 0.294 nan 8.150 nan 0.000 0.443 227 L N -0.253 120.868 121.223 -0.170 0.000 2.083 227 L HA -0.056 4.284 4.340 0.000 0.000 0.209 227 L C 2.681 179.336 176.870 -0.358 0.000 1.083 227 L CA 1.901 56.606 54.840 -0.226 0.000 0.752 227 L CB -0.706 41.187 42.059 -0.277 0.000 0.899 227 L HN 0.358 nan 8.230 nan 0.000 0.433 228 A N -0.656 121.876 122.820 -0.480 0.000 1.883 228 A HA -0.291 4.029 4.320 0.000 0.000 0.217 228 A C 2.113 179.621 177.584 -0.126 0.000 1.186 228 A CA 1.887 53.684 52.037 -0.401 0.000 0.624 228 A CB -1.037 17.689 19.000 -0.455 0.000 0.822 228 A HN 0.560 nan 8.150 nan 0.000 0.444 229 D N 0.194 120.536 120.400 -0.097 0.000 2.106 229 D HA -0.185 4.455 4.640 0.000 0.000 0.191 229 D C 1.726 178.052 176.300 0.042 0.000 0.997 229 D CA 1.891 55.879 54.000 -0.020 0.000 0.834 229 D CB -0.385 40.399 40.800 -0.026 0.000 0.956 229 D HN 0.478 nan 8.370 nan 0.000 0.448 230 I N -0.464 120.139 120.570 0.055 0.000 2.208 230 I HA -0.274 3.896 4.170 0.000 0.000 0.245 230 I C 2.215 178.473 176.117 0.234 0.000 1.097 230 I CA 0.640 62.013 61.300 0.122 0.000 1.363 230 I CB -0.309 37.761 38.000 0.116 0.000 1.051 230 I HN -0.009 nan 8.210 nan 0.000 0.413 231 F N 1.458 121.398 119.950 -0.016 0.000 2.095 231 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 231 F C 2.469 178.296 175.800 0.045 0.000 1.104 231 F CA 1.441 59.446 58.000 0.008 0.000 1.232 231 F CB -0.992 37.992 39.000 -0.026 0.000 0.987 231 F HN 0.161 nan 8.300 nan 0.000 0.475 232 N N 0.123 118.957 118.700 0.223 0.000 2.270 232 N HA -0.130 4.610 4.740 0.000 0.000 0.181 232 N C 1.777 177.372 175.510 0.141 0.000 1.016 232 N CA 1.004 54.149 53.050 0.159 0.000 0.870 232 N CB -0.371 38.176 38.487 0.099 0.000 0.979 232 N HN 0.449 nan 8.380 nan 0.000 0.431 233 E N 0.313 120.582 120.200 0.114 0.000 2.072 233 E HA -0.131 4.220 4.350 0.000 0.000 0.191 233 E C 2.021 178.688 176.600 0.111 0.000 0.985 233 E CA 0.643 57.096 56.400 0.087 0.000 0.801 233 E CB -0.179 29.557 29.700 0.060 0.000 0.750 233 E HN 0.291 nan 8.360 nan 0.000 0.452 234 C N 0.658 120.038 119.300 0.132 0.000 2.429 234 C HA -0.167 4.293 4.460 0.000 0.000 0.277 234 C C 2.718 177.833 174.990 0.208 0.000 1.262 234 C CA 1.384 60.501 59.018 0.165 0.000 1.733 234 C CB -0.938 26.861 27.740 0.098 0.000 2.010 234 C HN 0.484 nan 8.230 nan 0.000 0.483 235 H N 0.702 119.811 119.070 0.066 0.000 2.326 235 H HA 0.030 4.586 4.556 0.000 0.000 0.301 235 H C 2.215 177.556 175.328 0.022 0.000 1.081 235 H CA 2.402 58.471 56.048 0.034 0.000 1.334 235 H CB -0.377 29.401 29.762 0.026 0.000 1.385 235 H HN 0.459 nan 8.280 nan 0.000 0.504 236 A N 0.090 122.917 122.820 0.011 0.000 1.908 236 A HA -0.235 4.085 4.320 0.000 0.000 0.218 236 A C 2.233 179.784 177.584 -0.056 0.000 1.181 236 A CA 2.092 54.100 52.037 -0.047 0.000 0.627 236 A CB -0.926 18.087 19.000 0.022 0.000 0.818 236 A HN 0.663 nan 8.150 nan 0.000 0.445 237 D N -0.826 119.589 120.400 0.025 0.000 2.104 237 D HA -0.173 4.467 4.640 0.000 0.000 0.194 237 D C 1.814 178.106 176.300 -0.013 0.000 0.994 237 D CA 1.464 55.521 54.000 0.095 0.000 0.830 237 D CB -0.155 40.800 40.800 0.257 0.000 0.959 237 D HN 0.276 nan 8.370 nan 0.000 0.452 238 L N 0.805 121.899 121.223 -0.216 0.000 2.012 238 L HA -0.154 4.186 4.340 0.000 0.000 0.210 238 L C 1.954 178.622 176.870 -0.336 0.000 1.073 238 L CA 1.811 56.295 54.840 -0.592 0.000 0.748 238 L CB -0.386 41.360 42.059 -0.523 0.000 0.891 238 L HN -0.046 nan 8.230 nan 0.000 0.431 239 K N -0.579 119.630 120.400 -0.317 0.000 2.097 239 K HA -0.046 4.274 4.320 0.000 0.000 0.205 239 K C 2.068 178.577 176.600 -0.153 0.000 1.050 239 K CA 1.137 57.269 56.287 -0.259 0.000 0.938 239 K CB -0.358 31.957 32.500 -0.308 0.000 0.718 239 K HN 0.487 nan 8.250 nan 0.000 0.442 240 A N 1.308 124.060 122.820 -0.112 0.000 1.940 240 A HA -0.116 4.204 4.320 0.000 0.000 0.219 240 A C 1.940 179.500 177.584 -0.041 0.000 1.176 240 A CA 1.334 53.337 52.037 -0.057 0.000 0.631 240 A CB -0.340 18.647 19.000 -0.022 0.000 0.814 240 A HN 0.194 nan 8.150 nan 0.000 0.446 241 L N -0.648 120.547 121.223 -0.047 0.000 2.693 241 L HA 0.157 4.497 4.340 0.000 0.000 0.235 241 L C 0.671 177.523 176.870 -0.030 0.000 1.127 241 L CA 0.529 55.361 54.840 -0.013 0.000 0.914 241 L CB 0.229 42.310 42.059 0.037 0.000 1.193 241 L HN 0.529 nan 8.230 nan 0.000 0.502 242 T N -3.850 110.657 114.554 -0.078 0.000 2.883 242 T HA 0.484 4.834 4.350 0.000 0.000 0.301 242 T C -0.343 174.283 174.700 -0.124 0.000 1.158 242 T CA -0.646 61.406 62.100 -0.080 0.000 1.007 242 T CB 2.106 70.927 68.868 -0.079 0.000 1.186 242 T HN -0.288 nan 8.240 nan 0.000 0.499 243 V N 3.044 122.875 119.914 -0.138 0.000 2.450 243 V HA 0.308 4.429 4.120 0.000 0.000 0.281 243 V C 0.770 176.650 176.094 -0.357 0.000 1.019 243 V CA -0.012 62.162 62.300 -0.209 0.000 1.062 243 V CB 0.078 31.784 31.823 -0.195 0.000 0.979 243 V HN 1.029 nan 8.190 nan 0.000 0.477 244 S N 3.612 119.107 115.700 -0.342 0.000 2.707 244 S HA 0.609 5.079 4.470 0.000 0.000 0.276 244 S C -0.581 173.703 174.600 -0.526 0.000 1.179 244 S CA -0.583 57.402 58.200 -0.357 0.000 0.992 244 S CB 0.829 63.921 63.200 -0.179 0.000 1.030 244 S HN 0.849 nan 8.310 nan 0.000 0.554 245 H N 0.253 119.254 119.070 -0.116 0.000 2.609 245 H HA 0.325 4.881 4.556 0.000 0.000 0.344 245 H C -0.209 175.098 175.328 -0.036 0.000 1.040 245 H CA -0.652 55.344 56.048 -0.086 0.000 1.216 245 H CB 1.014 30.695 29.762 -0.137 0.000 1.529 245 H HN 0.391 nan 8.280 nan 0.000 0.519 246 D N 2.243 122.687 120.400 0.074 0.000 2.123 246 D HA -0.149 4.491 4.640 0.000 0.000 0.196 246 D C 1.331 177.667 176.300 0.060 0.000 0.992 246 D CA 1.405 55.433 54.000 0.048 0.000 0.833 246 D CB 0.214 41.032 40.800 0.030 0.000 0.954 246 D HN 0.499 nan 8.370 nan 0.000 0.455 247 K N -0.296 120.149 120.400 0.074 0.000 2.148 247 K HA -0.058 4.262 4.320 0.000 0.000 0.204 247 K C 1.950 178.589 176.600 0.065 0.000 1.050 247 K CA 0.516 56.839 56.287 0.061 0.000 0.942 247 K CB 0.039 32.573 32.500 0.057 0.000 0.724 247 K HN 0.073 nan 8.250 nan 0.000 0.446 248 I N 1.474 122.097 120.570 0.088 0.000 2.233 248 I HA -0.195 3.975 4.170 0.000 0.000 0.243 248 I C 2.095 178.260 176.117 0.081 0.000 1.093 248 I CA 1.426 62.781 61.300 0.091 0.000 1.380 248 I CB -0.224 37.846 38.000 0.117 0.000 1.067 248 I HN 0.043 nan 8.210 nan 0.000 0.413 249 E N -0.052 120.202 120.200 0.089 0.000 2.110 249 E HA -0.268 4.082 4.350 0.000 0.000 0.193 249 E C 2.157 178.793 176.600 0.060 0.000 0.988 249 E CA 0.963 57.419 56.400 0.093 0.000 0.804 249 E CB -0.405 29.350 29.700 0.091 0.000 0.745 249 E HN 0.492 nan 8.360 nan 0.000 0.458 250 Q N 0.269 120.098 119.800 0.048 0.000 2.167 250 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 250 Q C 2.015 178.032 176.000 0.028 0.000 0.970 250 Q CA 0.641 56.464 55.803 0.034 0.000 0.855 250 Q CB -0.150 28.605 28.738 0.029 0.000 0.911 250 Q HN 0.168 nan 8.270 nan 0.000 0.438 251 L N -0.409 120.833 121.223 0.032 0.000 2.072 251 L HA -0.037 4.303 4.340 0.000 0.000 0.205 251 L C 2.169 179.051 176.870 0.020 0.000 1.079 251 L CA 1.717 56.572 54.840 0.025 0.000 0.752 251 L CB -0.418 41.659 42.059 0.030 0.000 0.906 251 L HN 0.390 nan 8.230 nan 0.000 0.436 252 M N -1.035 118.574 119.600 0.015 0.000 2.175 252 M HA -0.237 4.243 4.480 0.000 0.000 0.264 252 M C 2.313 178.617 176.300 0.006 0.000 1.063 252 M CA 1.647 56.943 55.300 -0.008 0.000 1.119 252 M CB -0.178 32.383 32.600 -0.064 0.000 1.377 252 M HN 0.212 nan 8.290 nan 0.000 0.415 253 K N 0.720 121.131 120.400 0.018 0.000 2.063 253 K HA -0.198 4.122 4.320 0.000 0.000 0.208 253 K C 1.664 178.275 176.600 0.018 0.000 1.048 253 K CA 1.750 58.050 56.287 0.022 0.000 0.928 253 K CB -0.322 32.194 32.500 0.026 0.000 0.713 253 K HN 0.432 nan 8.250 nan 0.000 0.442 254 I N 0.493 121.073 120.570 0.017 0.000 2.315 254 I HA -0.172 3.998 4.170 0.000 0.000 0.248 254 I C 2.441 178.568 176.117 0.017 0.000 1.117 254 I CA 1.232 62.541 61.300 0.015 0.000 1.404 254 I CB -0.496 37.511 38.000 0.012 0.000 1.071 254 I HN 0.382 nan 8.210 nan 0.000 0.419 255 G N 0.812 109.624 108.800 0.020 0.000 2.418 255 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 255 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 255 G C 1.758 176.675 174.900 0.028 0.000 1.158 255 G CA 0.563 45.679 45.100 0.027 0.000 0.771 255 G HN 0.311 nan 8.290 nan 0.000 0.545 256 K N 0.242 120.656 120.400 0.023 0.000 2.031 256 K HA 0.009 4.329 4.320 0.000 0.000 0.205 256 K C 2.367 178.980 176.600 0.022 0.000 1.049 256 K CA 0.939 57.241 56.287 0.024 0.000 0.939 256 K CB -0.161 32.352 32.500 0.022 0.000 0.717 256 K HN 0.305 nan 8.250 nan 0.000 0.438 257 E N 0.815 121.026 120.200 0.018 0.000 2.233 257 E HA -0.170 4.180 4.350 0.000 0.000 0.199 257 E C 0.856 177.465 176.600 0.014 0.000 1.004 257 E CA 0.878 57.287 56.400 0.015 0.000 0.819 257 E CB -0.039 29.669 29.700 0.013 0.000 0.738 257 E HN 0.299 nan 8.360 nan 0.000 0.478 258 N N -0.968 117.742 118.700 0.016 0.000 2.273 258 N HA 0.069 4.809 4.740 0.000 0.000 0.231 258 N C 0.499 176.020 175.510 0.018 0.000 1.134 258 N CA 0.601 53.660 53.050 0.014 0.000 0.856 258 N CB 1.643 40.137 38.487 0.012 0.000 1.068 258 N HN 0.220 nan 8.380 nan 0.000 0.510 259 G N 0.436 109.250 108.800 0.024 0.000 2.184 259 G HA2 -0.224 3.736 3.960 0.000 0.000 0.206 259 G HA3 -0.224 3.736 3.960 0.000 0.000 0.206 259 G C 0.207 175.133 174.900 0.045 0.000 0.995 259 G CA -0.088 45.030 45.100 0.030 0.000 0.651 259 G HN 0.464 nan 8.290 nan 0.000 0.511 260 A N 0.909 123.757 122.820 0.047 0.000 2.491 260 A HA 0.611 4.931 4.320 0.000 0.000 0.261 260 A C 1.544 179.155 177.584 0.045 0.000 1.101 260 A CA 0.411 52.484 52.037 0.060 0.000 0.772 260 A CB -0.185 18.851 19.000 0.060 0.000 1.043 260 A HN 1.395 nan 8.150 nan 0.000 0.501 261 I N -0.253 120.342 120.570 0.041 0.000 3.578 261 I HA 0.507 4.677 4.170 0.000 0.000 0.295 261 I C 0.626 176.734 176.117 -0.016 0.000 1.280 261 I CA 0.696 62.000 61.300 0.006 0.000 1.347 261 I CB -0.081 37.911 38.000 -0.012 0.000 1.051 261 I HN 0.555 nan 8.210 nan 0.000 0.460 262 A N 0.352 123.176 122.820 0.006 0.000 2.608 262 A HA 0.831 5.151 4.320 0.000 0.000 0.292 262 A C -0.654 177.002 177.584 0.121 0.000 1.066 262 A CA -0.070 51.995 52.037 0.047 0.000 0.676 262 A CB 1.086 20.079 19.000 -0.011 0.000 1.277 262 A HN 0.338 nan 8.150 nan 0.000 0.413 263 G N 0.136 109.017 108.800 0.135 0.000 2.759 263 G HA2 0.722 4.682 3.960 0.000 0.000 0.297 263 G HA3 0.722 4.682 3.960 0.000 0.000 0.297 263 G C -1.228 173.617 174.900 -0.091 0.000 1.434 263 G CA -0.080 45.047 45.100 0.044 0.000 0.980 263 G HN 1.304 nan 8.290 nan 0.000 0.531 264 K N 0.444 120.750 120.400 -0.157 0.000 2.578 264 K HA 0.662 4.982 4.320 0.000 0.000 0.287 264 K C -1.524 174.997 176.600 -0.131 0.000 1.010 264 K CA -1.086 55.081 56.287 -0.200 0.000 0.889 264 K CB 1.264 33.582 32.500 -0.304 0.000 1.514 264 K HN 0.391 nan 8.250 nan 0.000 0.424 265 L N 1.698 122.914 121.223 -0.010 0.000 2.360 265 L HA 0.407 4.747 4.340 0.000 0.000 0.271 265 L C 0.585 177.448 176.870 -0.012 0.000 1.057 265 L CA -0.874 53.980 54.840 0.024 0.000 0.803 265 L CB 1.736 43.865 42.059 0.116 0.000 1.207 265 L HN 0.938 nan 8.230 nan 0.000 0.445 266 T N -2.043 112.505 114.554 -0.011 0.000 2.816 266 T HA 0.433 4.783 4.350 0.000 0.000 0.282 266 T C 0.944 175.673 174.700 0.049 0.000 0.993 266 T CA 0.068 62.159 62.100 -0.015 0.000 0.994 266 T CB 1.339 70.188 68.868 -0.031 0.000 1.025 266 T HN 0.998 nan 8.240 nan 0.000 0.529 267 G N 0.245 109.084 108.800 0.065 0.000 2.246 267 G HA2 0.172 4.132 3.960 0.000 0.000 0.273 267 G HA3 0.172 4.132 3.960 0.000 0.000 0.273 267 G C 0.668 175.673 174.900 0.175 0.000 1.055 267 G CA 0.410 45.588 45.100 0.129 0.000 0.851 267 G HN 2.331 nan 8.290 nan 0.000 0.500 268 A N -1.601 121.325 122.820 0.177 0.000 2.791 268 A HA 0.376 4.696 4.320 0.000 0.000 0.292 268 A C 2.343 180.167 177.584 0.400 0.000 1.487 268 A CA 1.640 53.858 52.037 0.302 0.000 0.760 268 A CB -1.343 17.830 19.000 0.288 0.000 1.031 268 A HN 2.905 nan 8.150 nan 0.000 0.503 269 G N -1.668 107.283 108.800 0.253 0.000 2.176 269 G HA2 -0.317 3.643 3.960 0.000 0.000 0.232 269 G HA3 -0.317 3.643 3.960 0.000 0.000 0.232 269 G C 0.825 175.826 174.900 0.168 0.000 0.986 269 G CA 1.250 46.459 45.100 0.181 0.000 0.643 269 G HN 1.430 nan 8.290 nan 0.000 0.522 270 R N 0.880 121.459 120.500 0.133 0.000 2.081 270 R HA 0.227 4.568 4.340 0.000 0.000 0.235 270 R C 2.026 178.368 176.300 0.070 0.000 1.131 270 R CA 2.047 58.184 56.100 0.062 0.000 0.960 270 R CB -0.566 29.719 30.300 -0.026 0.000 0.856 270 R HN 1.619 nan 8.270 nan 0.000 0.436 271 G N -1.465 107.384 108.800 0.082 0.000 2.171 271 G HA2 -0.209 3.751 3.960 0.000 0.000 0.238 271 G HA3 -0.209 3.751 3.960 0.000 0.000 0.238 271 G C 0.598 175.488 174.900 -0.016 0.000 1.039 271 G CA 0.397 45.543 45.100 0.077 0.000 0.759 271 G HN 0.572 nan 8.290 nan 0.000 0.501 272 G N -0.404 108.378 108.800 -0.030 0.000 2.476 272 G HA2 0.183 4.143 3.960 0.000 0.000 0.218 272 G HA3 0.183 4.143 3.960 0.000 0.000 0.218 272 G C 0.887 175.788 174.900 0.001 0.000 1.164 272 G CA 1.679 46.760 45.100 -0.031 0.000 0.768 272 G HN 1.156 nan 8.290 nan 0.000 0.560 273 S N -0.997 114.701 115.700 -0.003 0.000 2.599 273 S HA 0.626 5.096 4.470 0.000 0.000 0.294 273 S C -0.686 173.930 174.600 0.028 0.000 1.094 273 S CA -0.590 57.622 58.200 0.019 0.000 0.931 273 S CB 2.138 65.309 63.200 -0.049 0.000 1.093 273 S HN 0.256 nan 8.310 nan 0.000 0.488 274 M N 2.856 122.490 119.600 0.057 0.000 2.238 274 M HA 0.522 5.002 4.480 0.000 0.000 0.350 274 M C -1.946 174.390 176.300 0.060 0.000 1.138 274 M CA -0.611 54.714 55.300 0.042 0.000 1.040 274 M CB 0.359 32.989 32.600 0.050 0.000 1.639 274 M HN 0.538 nan 8.290 nan 0.000 0.451 275 L N 6.698 127.949 121.223 0.046 0.000 2.305 275 L HA 0.560 4.900 4.340 0.000 0.000 0.284 275 L C -1.244 175.755 176.870 0.215 0.000 1.013 275 L CA -0.614 54.310 54.840 0.140 0.000 0.819 275 L CB 1.270 43.419 42.059 0.150 0.000 1.227 275 L HN 0.683 nan 8.230 nan 0.000 0.417 276 L N 4.574 125.924 121.223 0.213 0.000 2.346 276 L HA 0.580 4.920 4.340 0.000 0.000 0.276 276 L C -0.555 176.436 176.870 0.201 0.000 1.006 276 L CA -0.592 54.361 54.840 0.189 0.000 0.817 276 L CB 2.317 44.451 42.059 0.124 0.000 1.272 276 L HN 0.460 nan 8.230 nan 0.000 0.421 277 L N 2.939 124.254 121.223 0.152 0.000 2.295 277 L HA 0.779 5.119 4.340 0.000 0.000 0.285 277 L C 0.017 177.020 176.870 0.221 0.000 1.035 277 L CA -0.357 54.576 54.840 0.155 0.000 0.806 277 L CB 1.649 43.628 42.059 -0.133 0.000 1.214 277 L HN 0.722 nan 8.230 nan 0.000 0.426 278 A N 3.000 126.027 122.820 0.346 0.000 2.401 278 A HA 0.519 4.839 4.320 0.000 0.000 0.310 278 A C 0.314 178.102 177.584 0.341 0.000 1.075 278 A CA -0.667 51.532 52.037 0.270 0.000 0.746 278 A CB 1.622 20.716 19.000 0.156 0.000 1.277 278 A HN 0.823 nan 8.150 nan 0.000 0.425 279 K N -0.042 120.507 120.400 0.248 0.000 2.167 279 K HA 0.011 4.331 4.320 0.000 0.000 0.203 279 K C -0.262 176.391 176.600 0.089 0.000 1.052 279 K CA 1.616 58.010 56.287 0.178 0.000 0.956 279 K CB 0.008 32.604 32.500 0.160 0.000 0.735 279 K HN 0.897 nan 8.250 nan 0.000 0.451 280 D N -1.733 118.673 120.400 0.009 0.000 2.579 280 D HA 0.030 4.670 4.640 0.000 0.000 0.257 280 D C 0.372 176.337 176.300 -0.559 0.000 1.176 280 D CA -0.774 53.125 54.000 -0.168 0.000 0.914 280 D CB 0.545 41.292 40.800 -0.088 0.000 1.431 280 D HN -0.206 nan 8.370 nan 0.000 0.454 281 L N 0.260 120.996 121.223 -0.812 0.000 2.056 281 L HA 0.161 4.501 4.340 0.000 0.000 0.207 281 L C -1.098 175.557 176.870 -0.358 0.000 1.078 281 L CA 1.715 56.054 54.840 -0.835 0.000 0.749 281 L CB -1.487 40.221 42.059 -0.585 0.000 0.901 281 L HN 0.390 nan 8.230 nan 0.000 0.433 282 P HA -0.128 nan 4.420 nan 0.000 0.216 282 P C 1.545 178.787 177.300 -0.098 0.000 1.153 282 P CA 1.847 64.873 63.100 -0.124 0.000 0.858 282 P CB -0.151 31.497 31.700 -0.086 0.000 0.789 283 T N -0.914 113.580 114.554 -0.100 0.000 2.821 283 T HA -0.059 4.291 4.350 0.000 0.000 0.267 283 T C 1.880 176.556 174.700 -0.040 0.000 1.046 283 T CA 1.415 63.485 62.100 -0.050 0.000 1.139 283 T CB -0.804 68.052 68.868 -0.021 0.000 0.871 283 T HN 0.045 nan 8.240 nan 0.000 0.454 284 A N 1.809 124.580 122.820 -0.082 0.000 1.933 284 A HA -0.092 4.228 4.320 0.000 0.000 0.218 284 A C 2.238 179.811 177.584 -0.020 0.000 1.175 284 A CA 1.385 53.403 52.037 -0.032 0.000 0.628 284 A CB -0.364 18.601 19.000 -0.057 0.000 0.814 284 A HN 0.435 nan 8.150 nan 0.000 0.444 285 K N -0.302 120.065 120.400 -0.054 0.000 2.148 285 K HA -0.093 4.227 4.320 0.000 0.000 0.204 285 K C 1.564 178.153 176.600 -0.020 0.000 1.050 285 K CA 1.265 57.533 56.287 -0.032 0.000 0.942 285 K CB -0.172 32.301 32.500 -0.045 0.000 0.724 285 K HN 0.387 nan 8.250 nan 0.000 0.446 286 N N 1.181 119.868 118.700 -0.022 0.000 2.142 286 N HA -0.082 4.658 4.740 0.000 0.000 0.186 286 N C 1.794 177.304 175.510 -0.001 0.000 1.023 286 N CA 0.995 54.038 53.050 -0.012 0.000 0.852 286 N CB -0.162 38.317 38.487 -0.012 0.000 0.998 286 N HN 0.134 nan 8.380 nan 0.000 0.424 287 I N 0.238 120.813 120.570 0.008 0.000 2.179 287 I HA -0.224 3.947 4.170 0.000 0.000 0.242 287 I C 2.039 178.167 176.117 0.019 0.000 1.088 287 I CA 0.715 62.028 61.300 0.021 0.000 1.357 287 I CB -0.231 37.794 38.000 0.041 0.000 1.051 287 I HN -0.083 nan 8.210 nan 0.000 0.409 288 V N 0.870 120.795 119.914 0.019 0.000 2.255 288 V HA -0.305 3.815 4.120 0.000 0.000 0.247 288 V C 2.577 178.667 176.094 -0.007 0.000 1.051 288 V CA 1.765 64.072 62.300 0.011 0.000 1.018 288 V CB -0.648 31.180 31.823 0.009 0.000 0.641 288 V HN 0.346 nan 8.190 nan 0.000 0.445 289 K N 0.295 120.689 120.400 -0.010 0.000 2.026 289 K HA -0.086 4.234 4.320 0.000 0.000 0.208 289 K C 2.273 178.865 176.600 -0.013 0.000 1.048 289 K CA 1.704 57.981 56.287 -0.015 0.000 0.929 289 K CB -1.021 31.470 32.500 -0.014 0.000 0.713 289 K HN 0.488 nan 8.250 nan 0.000 0.439 290 A N 0.850 123.666 122.820 -0.007 0.000 1.933 290 A HA -0.116 4.204 4.320 0.000 0.000 0.218 290 A C 2.434 180.015 177.584 -0.005 0.000 1.175 290 A CA 1.716 53.751 52.037 -0.004 0.000 0.628 290 A CB -0.631 18.370 19.000 0.001 0.000 0.814 290 A HN 0.123 nan 8.150 nan 0.000 0.444 291 V N -0.116 119.796 119.914 -0.003 0.000 2.591 291 V HA -0.118 4.002 4.120 0.000 0.000 0.249 291 V C 2.281 178.363 176.094 -0.020 0.000 1.053 291 V CA 2.017 64.315 62.300 -0.003 0.000 1.068 291 V CB -0.459 31.370 31.823 0.010 0.000 0.689 291 V HN 0.586 nan 8.190 nan 0.000 0.462 292 E N 0.172 120.353 120.200 -0.031 0.000 2.047 292 E HA -0.277 4.073 4.350 0.000 0.000 0.191 292 E C 2.159 178.732 176.600 -0.045 0.000 0.987 292 E CA 1.481 57.849 56.400 -0.053 0.000 0.799 292 E CB -0.259 29.406 29.700 -0.059 0.000 0.752 292 E HN 0.583 nan 8.360 nan 0.000 0.449 293 K N 0.927 121.308 120.400 -0.032 0.000 2.113 293 K HA -0.130 4.190 4.320 0.000 0.000 0.208 293 K C 1.728 178.315 176.600 -0.023 0.000 1.047 293 K CA 1.386 57.658 56.287 -0.026 0.000 0.928 293 K CB -0.060 32.429 32.500 -0.018 0.000 0.716 293 K HN 0.048 nan 8.250 nan 0.000 0.446 294 A N -0.519 122.290 122.820 -0.019 0.000 2.278 294 A HA 0.267 4.587 4.320 0.000 0.000 0.212 294 A C 1.172 178.745 177.584 -0.019 0.000 1.213 294 A CA 0.680 52.709 52.037 -0.014 0.000 0.840 294 A CB -0.159 18.838 19.000 -0.005 0.000 0.866 294 A HN 0.591 nan 8.150 nan 0.000 0.489 295 G N -1.848 106.932 108.800 -0.033 0.000 2.218 295 G HA2 0.127 4.087 3.960 0.000 0.000 0.216 295 G HA3 0.127 4.087 3.960 0.000 0.000 0.216 295 G C 0.534 175.397 174.900 -0.062 0.000 0.994 295 G CA -0.038 45.036 45.100 -0.045 0.000 0.637 295 G HN 1.643 nan 8.290 nan 0.000 0.505 296 A N 0.672 123.460 122.820 -0.053 0.000 2.573 296 A HA 0.586 4.906 4.320 0.000 0.000 0.250 296 A C 1.802 179.303 177.584 -0.139 0.000 1.049 296 A CA 1.352 53.351 52.037 -0.062 0.000 0.767 296 A CB 0.180 19.158 19.000 -0.037 0.000 0.965 296 A HN 1.890 nan 8.150 nan 0.000 0.514 297 A N 3.150 125.859 122.820 -0.187 0.000 1.898 297 A HA 0.117 4.438 4.320 0.000 0.000 0.216 297 A C 0.976 178.098 177.584 -0.771 0.000 1.181 297 A CA 1.249 53.021 52.037 -0.442 0.000 0.620 297 A CB -0.262 18.502 19.000 -0.393 0.000 0.819 297 A HN 0.903 nan 8.150 nan 0.000 0.442 298 H N -1.688 117.297 119.070 -0.143 0.000 2.996 298 H HA 0.497 5.053 4.556 -0.000 0.000 0.368 298 H C -1.050 174.015 175.328 -0.438 0.000 1.185 298 H CA 0.077 55.923 56.048 -0.337 0.000 1.160 298 H CB 1.507 31.019 29.762 -0.416 0.000 1.820 298 H HN 0.318 nan 8.280 nan 0.000 0.547 299 T N -0.823 113.429 114.554 -0.502 0.000 2.896 299 T HA 0.568 4.918 4.350 0.000 0.000 0.297 299 T C -1.068 173.344 174.700 -0.480 0.000 1.108 299 T CA -0.890 61.018 62.100 -0.321 0.000 1.004 299 T CB 2.283 71.100 68.868 -0.085 0.000 1.159 299 T HN 0.528 nan 8.240 nan 0.000 0.499 300 W N 0.549 121.958 121.300 0.182 0.000 3.127 300 W HA 0.581 5.242 4.660 0.002 0.000 0.330 300 W C -1.240 175.398 176.519 0.198 0.000 1.187 300 W CA -1.281 56.186 57.345 0.204 0.000 1.198 300 W CB 1.997 31.672 29.460 0.357 0.000 1.408 300 W HN 0.612 nan 8.180 nan 0.000 0.529 301 I N 1.919 122.720 120.570 0.385 0.000 2.362 301 I HA 0.131 4.301 4.170 0.000 0.000 0.289 301 I C -0.230 176.077 176.117 0.317 0.000 0.994 301 I CA -0.449 61.040 61.300 0.315 0.000 1.158 301 I CB 1.699 39.833 38.000 0.224 0.000 1.315 301 I HN 0.247 nan 8.210 nan 0.000 0.451 302 E N 6.289 126.681 120.200 0.321 0.000 2.113 302 E HA 0.194 4.544 4.350 0.000 0.000 0.273 302 E C -0.498 176.166 176.600 0.105 0.000 0.924 302 E CA -0.544 55.994 56.400 0.229 0.000 0.764 302 E CB 0.726 30.598 29.700 0.287 0.000 1.104 302 E HN 0.380 nan 8.360 nan 0.000 0.406 303 N N 4.420 123.106 118.700 -0.024 0.000 2.497 303 N HA 0.046 4.786 4.740 0.000 0.000 0.268 303 N C 0.126 175.472 175.510 -0.272 0.000 1.171 303 N CA 0.132 52.956 53.050 -0.376 0.000 0.948 303 N CB 0.682 39.000 38.487 -0.282 0.000 1.069 303 N HN 0.665 nan 8.380 nan 0.000 0.460 304 L N 2.532 123.532 121.223 -0.370 0.000 2.629 304 L HA 0.219 4.559 4.340 0.000 0.000 0.230 304 L C 1.436 178.204 176.870 -0.170 0.000 1.151 304 L CA 0.228 54.953 54.840 -0.192 0.000 0.924 304 L CB -0.452 41.519 42.059 -0.147 0.000 1.137 304 L HN 0.870 nan 8.230 nan 0.000 0.457 305 G N -0.309 108.364 108.800 -0.211 0.000 2.175 305 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 305 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 305 G C 0.582 175.393 174.900 -0.149 0.000 0.982 305 G CA -0.140 44.873 45.100 -0.145 0.000 0.641 305 G HN 0.511 nan 8.290 nan 0.000 0.527 306 G N 0.000 108.686 108.800 -0.189 0.000 5.446 306 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 306 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 306 G CA 0.000 44.997 45.100 -0.171 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925