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 2p1y_1_G DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLILELA TPSQTSVYFc ASGDXXXXXX DATA SEQUENCE XRLFFGHGTK LSVLXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXQ DATA SEQUENCE VRQSPQSLTV WEGETAILNc SYENSAFDYF PWYQQFPGEG PALLISILSV DATA SEQUENCE SDKKEDGXRF TIFFNKREKK LSLHIADSQP GDSATYFcAA IDTNAYKVIF DATA SEQUENCE GKGTHLHVLP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.599 177.584 0.024 0.000 1.274 3 A CA 0.000 52.042 52.037 0.008 0.000 0.836 3 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 4 V N 3.251 123.218 119.914 0.089 0.000 2.350 4 V HA 0.581 4.702 4.120 0.003 0.000 0.285 4 V C -0.160 176.001 176.094 0.111 0.000 1.014 4 V CA 0.213 62.564 62.300 0.084 0.000 0.831 4 V CB 0.904 32.784 31.823 0.094 0.000 1.000 4 V HN 0.771 nan 8.190 nan 0.000 0.433 5 T N 2.383 116.991 114.554 0.091 0.000 2.855 5 T HA 0.761 5.112 4.350 0.003 0.000 0.281 5 T C -0.511 174.257 174.700 0.112 0.000 1.007 5 T CA -0.787 61.380 62.100 0.111 0.000 1.009 5 T CB 2.110 71.033 68.868 0.092 0.000 0.983 5 T HN 0.575 nan 8.240 nan 0.000 0.455 6 Q N 0.841 120.726 119.800 0.141 0.000 2.576 6 Q HA 0.800 5.141 4.340 0.003 0.000 0.249 6 Q C -0.846 175.247 176.000 0.154 0.000 1.041 6 Q CA -1.269 54.641 55.803 0.179 0.000 0.928 6 Q CB 1.995 30.872 28.738 0.231 0.000 1.302 6 Q HN 0.712 nan 8.270 nan 0.000 0.504 7 S N 0.780 116.575 115.700 0.159 0.000 2.582 7 S HA 0.340 4.812 4.470 0.003 0.000 0.296 7 S C -2.822 171.820 174.600 0.070 0.000 1.118 7 S CA -0.888 57.371 58.200 0.099 0.000 0.947 7 S CB 1.182 64.431 63.200 0.083 0.000 1.131 7 S HN 0.366 nan 8.310 nan 0.000 0.453 8 P HA 0.420 nan 4.420 nan 0.000 0.278 8 P C 0.794 178.131 177.300 0.062 0.000 1.266 8 P CA -0.294 62.833 63.100 0.045 0.000 0.807 8 P CB 0.539 32.253 31.700 0.023 0.000 1.094 9 R N 0.662 121.200 120.500 0.063 0.000 2.093 9 R HA 0.035 4.377 4.340 0.003 0.000 0.224 9 R C 1.049 177.380 176.300 0.052 0.000 1.101 9 R CA 1.213 57.354 56.100 0.069 0.000 0.979 9 R CB -0.949 29.395 30.300 0.073 0.000 0.877 9 R HN 0.578 nan 8.270 nan 0.000 0.441 10 N N 0.091 118.815 118.700 0.041 0.000 2.258 10 N HA 0.399 5.141 4.740 0.003 0.000 0.299 10 N C -1.743 173.781 175.510 0.023 0.000 1.047 10 N CA -0.541 52.528 53.050 0.033 0.000 0.814 10 N CB 2.078 40.583 38.487 0.029 0.000 1.413 10 N HN 0.276 nan 8.380 nan 0.000 0.478 11 K N 1.009 121.422 120.400 0.021 0.000 2.550 11 K HA 0.377 4.699 4.320 0.003 0.000 0.252 11 K C -2.034 174.573 176.600 0.010 0.000 0.943 11 K CA -0.604 55.688 56.287 0.008 0.000 0.806 11 K CB 1.708 34.203 32.500 -0.009 0.000 1.289 11 K HN 0.190 nan 8.250 nan 0.000 0.435 12 V N 3.688 123.605 119.914 0.004 0.000 2.435 12 V HA 0.921 5.043 4.120 0.003 0.000 0.290 12 V C -0.887 175.203 176.094 -0.006 0.000 1.030 12 V CA -0.035 62.267 62.300 0.004 0.000 0.881 12 V CB 1.152 32.978 31.823 0.006 0.000 0.983 12 V HN 0.975 nan 8.190 nan 0.000 0.445 13 A N 5.438 128.253 122.820 -0.008 0.000 2.435 13 A HA 0.920 5.242 4.320 0.003 0.000 0.296 13 A C -1.099 176.476 177.584 -0.016 0.000 1.147 13 A CA -0.621 51.405 52.037 -0.019 0.000 0.775 13 A CB 2.099 21.080 19.000 -0.032 0.000 1.340 13 A HN 0.786 nan 8.150 nan 0.000 0.427 14 V N 0.413 120.315 119.914 -0.020 0.000 2.667 14 V HA 0.399 4.521 4.120 0.003 0.000 0.308 14 V C 0.569 176.648 176.094 -0.024 0.000 1.048 14 V CA -0.455 61.834 62.300 -0.018 0.000 0.928 14 V CB 1.875 33.689 31.823 -0.015 0.000 1.004 14 V HN 0.990 nan 8.190 nan 0.000 0.444 15 T N 3.387 117.927 114.554 -0.022 0.000 2.867 15 T HA 0.258 4.609 4.350 0.003 0.000 0.290 15 T C 1.176 175.857 174.700 -0.033 0.000 1.025 15 T CA 1.526 63.609 62.100 -0.027 0.000 1.146 15 T CB 0.001 68.856 68.868 -0.022 0.000 1.024 15 T HN 1.557 nan 8.240 nan 0.000 0.519 16 G N 2.542 111.316 108.800 -0.043 0.000 2.155 16 G HA2 -0.171 3.791 3.960 0.003 0.000 0.257 16 G HA3 -0.171 3.791 3.960 0.003 0.000 0.257 16 G C 0.485 175.358 174.900 -0.046 0.000 0.983 16 G CA 0.019 45.092 45.100 -0.046 0.000 0.676 16 G HN 1.143 nan 8.290 nan 0.000 0.528 17 G N -0.838 107.934 108.800 -0.046 0.000 2.580 17 G HA2 0.512 4.474 3.960 0.003 0.000 0.278 17 G HA3 0.512 4.474 3.960 0.003 0.000 0.278 17 G C -0.151 174.712 174.900 -0.062 0.000 1.212 17 G CA -0.341 44.730 45.100 -0.048 0.000 0.939 17 G HN 0.309 nan 8.290 nan 0.000 0.513 18 K N 0.021 120.384 120.400 -0.062 0.000 2.339 18 K HA 0.490 4.811 4.320 0.003 0.000 0.264 18 K C -1.116 175.435 176.600 -0.081 0.000 0.986 18 K CA -0.346 55.897 56.287 -0.074 0.000 0.866 18 K CB 1.607 34.069 32.500 -0.064 0.000 1.103 18 K HN 0.191 nan 8.250 nan 0.000 0.441 19 V N 2.568 122.419 119.914 -0.106 0.000 2.680 19 V HA 0.436 4.557 4.120 0.003 0.000 0.309 19 V C -0.300 175.698 176.094 -0.161 0.000 1.052 19 V CA -0.744 61.481 62.300 -0.126 0.000 0.908 19 V CB 2.101 33.838 31.823 -0.144 0.000 1.001 19 V HN 0.742 nan 8.190 nan 0.000 0.431 20 T N 5.479 119.939 114.554 -0.157 0.000 2.848 20 T HA 0.647 4.999 4.350 0.003 0.000 0.285 20 T C -0.679 173.898 174.700 -0.206 0.000 0.995 20 T CA -0.378 61.610 62.100 -0.188 0.000 0.970 20 T CB 1.127 69.920 68.868 -0.126 0.000 0.976 20 T HN 0.381 nan 8.240 nan 0.000 0.441 21 L N 2.755 123.785 121.223 -0.323 0.000 2.313 21 L HA 0.604 4.945 4.340 0.003 0.000 0.283 21 L C 0.000 176.804 176.870 -0.110 0.000 1.013 21 L CA -0.779 53.876 54.840 -0.309 0.000 0.816 21 L CB 1.676 43.310 42.059 -0.709 0.000 1.236 21 L HN 0.596 nan 8.230 nan 0.000 0.419 22 S N 1.603 117.371 115.700 0.113 0.000 2.472 22 S HA 0.480 4.952 4.470 0.003 0.000 0.303 22 S C -0.741 174.070 174.600 0.350 0.000 1.099 22 S CA -0.632 57.691 58.200 0.205 0.000 1.077 22 S CB 1.950 65.214 63.200 0.106 0.000 1.031 22 S HN 0.689 nan 8.310 nan 0.000 0.487 23 c N 3.361 122.173 118.600 0.353 0.000 2.408 23 c HA 0.715 5.287 4.570 0.003 0.000 0.321 23 c C -0.302 173.870 174.090 0.138 0.000 1.245 23 c CA -0.656 55.792 56.329 0.199 0.000 1.523 23 c CB 0.228 42.753 42.510 0.024 0.000 2.178 23 c HN 1.029 nan 8.230 nan 0.000 0.488 24 N N 3.027 121.783 118.700 0.093 0.000 2.362 24 N HA 0.654 5.396 4.740 0.003 0.000 0.298 24 N C -0.955 174.579 175.510 0.039 0.000 1.048 24 N CA -0.286 52.803 53.050 0.066 0.000 0.858 24 N CB 1.316 39.837 38.487 0.057 0.000 1.218 24 N HN 0.832 nan 8.380 nan 0.000 0.488 25 Q N 0.589 120.400 119.800 0.017 0.000 2.394 25 Q HA 0.478 4.820 4.340 0.003 0.000 0.273 25 Q C -0.794 175.175 176.000 -0.053 0.000 1.089 25 Q CA -0.873 54.920 55.803 -0.018 0.000 0.812 25 Q CB 1.668 30.392 28.738 -0.024 0.000 1.353 25 Q HN 0.387 nan 8.270 nan 0.000 0.438 26 T N 0.986 115.491 114.554 -0.083 0.000 3.163 26 T HA 0.136 4.487 4.350 0.003 0.000 0.252 26 T C 0.249 174.834 174.700 -0.191 0.000 1.056 26 T CA -0.073 61.965 62.100 -0.103 0.000 0.947 26 T CB -0.120 68.707 68.868 -0.068 0.000 1.016 26 T HN 0.521 nan 8.240 nan 0.000 0.554 27 N N 1.879 120.389 118.700 -0.317 0.000 2.299 27 N HA 0.063 4.804 4.740 0.003 0.000 0.187 27 N C 0.501 175.698 175.510 -0.522 0.000 1.099 27 N CA 0.037 52.742 53.050 -0.574 0.000 0.867 27 N CB -0.063 37.742 38.487 -1.138 0.000 0.974 27 N HN 0.247 nan 8.380 nan 0.000 0.477 28 N N 0.967 119.487 118.700 -0.300 0.000 2.740 28 N HA -0.222 4.520 4.740 0.003 0.000 0.248 28 N C -1.153 174.304 175.510 -0.088 0.000 1.062 28 N CA 0.562 53.520 53.050 -0.153 0.000 0.704 28 N CB -1.944 36.482 38.487 -0.102 0.000 0.968 28 N HN 0.508 nan 8.380 nan 0.000 0.547 29 H N -0.618 118.427 119.070 -0.042 0.000 2.481 29 H HA 0.273 4.831 4.556 0.003 0.000 0.339 29 H C 1.091 176.418 175.328 -0.002 0.000 1.131 29 H CA -1.005 55.035 56.048 -0.013 0.000 1.301 29 H CB 0.901 30.659 29.762 -0.007 0.000 1.476 29 H HN 0.186 nan 8.280 nan 0.000 0.529 30 N N 0.938 119.741 118.700 0.172 0.000 2.251 30 N HA -0.076 4.666 4.740 0.003 0.000 0.181 30 N C -0.328 175.202 175.510 0.033 0.000 1.019 30 N CA 0.744 53.844 53.050 0.084 0.000 0.862 30 N CB 0.145 38.684 38.487 0.086 0.000 0.992 30 N HN 0.560 nan 8.380 nan 0.000 0.429 31 N N 1.018 119.760 118.700 0.070 0.000 2.455 31 N HA 0.236 4.978 4.740 0.003 0.000 0.280 31 N C -0.336 175.060 175.510 -0.189 0.000 1.055 31 N CA 0.152 53.156 53.050 -0.076 0.000 0.961 31 N CB 1.844 40.388 38.487 0.094 0.000 1.121 31 N HN 0.080 nan 8.380 nan 0.000 0.476 32 M N 1.722 120.991 119.600 -0.552 0.000 2.662 32 M HA 0.490 4.972 4.480 0.003 0.000 0.310 32 M C -1.449 174.337 176.300 -0.857 0.000 1.204 32 M CA -0.709 54.259 55.300 -0.553 0.000 0.891 32 M CB 1.869 34.151 32.600 -0.530 0.000 1.732 32 M HN 0.410 nan 8.290 nan 0.000 0.467 33 Y N -0.826 119.399 120.300 -0.125 0.000 2.519 33 Y HA 0.407 4.958 4.550 0.002 0.000 0.336 33 Y C -1.677 174.261 175.900 0.063 0.000 1.089 33 Y CA -0.855 57.278 58.100 0.055 0.000 1.025 33 Y CB 1.468 39.912 38.460 -0.026 0.000 1.318 33 Y HN 0.664 nan 8.280 nan 0.000 0.452 34 W N 2.951 124.448 121.300 0.329 0.000 2.619 34 W HA 0.655 5.316 4.660 0.001 0.000 0.327 34 W C -1.375 175.079 176.519 -0.108 0.000 1.027 34 W CA -0.606 56.841 57.345 0.171 0.000 1.233 34 W CB 1.329 30.814 29.460 0.042 0.000 1.370 34 W HN 0.423 nan 8.180 nan 0.000 0.453 35 Y N 1.995 122.553 120.300 0.430 0.000 2.587 35 Y HA 0.651 5.203 4.550 0.002 0.000 0.337 35 Y C 0.339 176.392 175.900 0.256 0.000 1.065 35 Y CA -1.474 56.773 58.100 0.246 0.000 1.126 35 Y CB 1.722 40.270 38.460 0.147 0.000 1.279 35 Y HN 0.302 nan 8.280 nan 0.000 0.489 36 R N 0.804 121.430 120.500 0.209 0.000 2.803 36 R HA 0.611 4.953 4.340 0.003 0.000 0.276 36 R C -1.576 174.740 176.300 0.025 0.000 0.978 36 R CA -1.121 54.923 56.100 -0.095 0.000 0.939 36 R CB 2.135 32.214 30.300 -0.368 0.000 1.179 36 R HN 0.705 nan 8.270 nan 0.000 0.472 37 Q N 1.680 121.481 119.800 0.002 0.000 2.330 37 Q HA 0.294 4.636 4.340 0.003 0.000 0.269 37 Q C -1.559 174.462 176.000 0.035 0.000 1.022 37 Q CA -0.662 55.186 55.803 0.074 0.000 0.796 37 Q CB 1.944 30.801 28.738 0.198 0.000 1.271 37 Q HN 0.686 nan 8.270 nan 0.000 0.450 38 D N 2.904 123.351 120.400 0.079 0.000 2.879 38 D HA 0.156 4.798 4.640 0.003 0.000 0.236 38 D C -0.822 175.555 176.300 0.127 0.000 1.171 38 D CA -0.502 53.555 54.000 0.096 0.000 0.868 38 D CB 2.113 42.988 40.800 0.125 0.000 1.598 38 D HN 0.496 nan 8.370 nan 0.000 0.497 39 T N 0.788 115.385 114.554 0.072 0.000 2.656 39 T HA 0.226 4.577 4.350 0.003 0.000 0.258 39 T C 1.392 176.096 174.700 0.006 0.000 1.020 39 T CA 1.446 63.563 62.100 0.028 0.000 1.191 39 T CB 0.116 68.986 68.868 0.002 0.000 1.004 39 T HN 0.799 nan 8.240 nan 0.000 0.498 40 G N 2.669 111.448 108.800 -0.036 0.000 2.176 40 G HA2 -0.261 3.701 3.960 0.003 0.000 0.253 40 G HA3 -0.261 3.701 3.960 0.003 0.000 0.253 40 G C 0.575 175.325 174.900 -0.249 0.000 0.979 40 G CA 0.331 45.345 45.100 -0.143 0.000 0.641 40 G HN 0.795 nan 8.290 nan 0.000 0.530 41 H N -0.146 118.952 119.070 0.046 0.000 3.205 41 H HA 0.375 4.932 4.556 0.003 0.000 0.252 41 H C 1.890 177.267 175.328 0.081 0.000 1.015 41 H CA 1.310 57.393 56.048 0.059 0.000 1.192 41 H CB 0.870 30.662 29.762 0.049 0.000 1.474 41 H HN 1.396 nan 8.280 nan 0.000 0.484 42 G N 1.526 110.449 108.800 0.205 0.000 2.562 42 G HA2 -0.289 3.673 3.960 0.003 0.000 0.250 42 G HA3 -0.289 3.673 3.960 0.003 0.000 0.250 42 G C -0.393 174.586 174.900 0.132 0.000 1.269 42 G CA -0.140 45.091 45.100 0.219 0.000 0.919 42 G HN 0.184 nan 8.290 nan 0.000 0.574 43 L N 0.975 122.197 121.223 -0.001 0.000 2.281 43 L HA 0.551 4.893 4.340 0.003 0.000 0.285 43 L C 1.104 178.042 176.870 0.112 0.000 1.074 43 L CA -0.292 54.497 54.840 -0.085 0.000 0.817 43 L CB 1.008 42.706 42.059 -0.600 0.000 1.168 43 L HN 0.465 nan 8.230 nan 0.000 0.434 44 R N 2.821 123.425 120.500 0.174 0.000 2.514 44 R HA 0.475 4.817 4.340 0.003 0.000 0.301 44 R C -0.995 175.373 176.300 0.112 0.000 0.962 44 R CA -1.122 55.061 56.100 0.138 0.000 0.882 44 R CB 2.148 32.467 30.300 0.033 0.000 1.143 44 R HN 0.328 nan 8.270 nan 0.000 0.452 45 L N 4.637 125.862 121.223 0.003 0.000 2.315 45 L HA 0.224 4.566 4.340 0.003 0.000 0.283 45 L C 0.414 177.194 176.870 -0.151 0.000 1.089 45 L CA 0.572 55.256 54.840 -0.260 0.000 0.833 45 L CB 0.551 42.490 42.059 -0.200 0.000 1.170 45 L HN 0.727 nan 8.230 nan 0.000 0.442 46 I N 3.579 124.039 120.570 -0.183 0.000 2.522 46 I HA 0.102 4.273 4.170 0.003 0.000 0.240 46 I C 0.279 176.181 176.117 -0.358 0.000 1.078 46 I CA 0.143 61.285 61.300 -0.264 0.000 1.422 46 I CB -0.034 37.734 38.000 -0.386 0.000 1.188 46 I HN 0.524 nan 8.210 nan 0.000 0.442 47 H N -1.250 117.894 119.070 0.123 0.000 2.980 47 H HA 0.503 5.061 4.556 0.003 0.000 0.367 47 H C -1.512 174.069 175.328 0.422 0.000 1.206 47 H CA -0.677 55.509 56.048 0.229 0.000 1.126 47 H CB 2.200 32.078 29.762 0.193 0.000 1.838 47 H HN 0.092 nan 8.280 nan 0.000 0.552 48 Y N -1.556 118.903 120.300 0.264 0.000 2.853 48 Y HA 0.630 5.182 4.550 0.002 0.000 0.326 48 Y C -1.048 174.563 175.900 -0.482 0.000 1.384 48 Y CA -0.912 57.062 58.100 -0.209 0.000 1.077 48 Y CB 1.547 39.721 38.460 -0.476 0.000 1.395 48 Y HN 0.547 nan 8.280 nan 0.000 0.451 49 S N -0.905 114.316 115.700 -0.799 0.000 2.537 49 S HA 0.406 4.878 4.470 0.003 0.000 0.271 49 S C -1.577 172.680 174.600 -0.571 0.000 1.148 49 S CA -0.623 57.133 58.200 -0.738 0.000 0.868 49 S CB 0.731 63.434 63.200 -0.828 0.000 1.115 49 S HN 0.787 nan 8.310 nan 0.000 0.461 50 Y N 2.365 122.520 120.300 -0.242 0.000 2.481 50 Y HA 0.467 5.019 4.550 0.003 0.000 0.258 50 Y C 1.505 177.312 175.900 -0.155 0.000 1.103 50 Y CA 0.280 58.284 58.100 -0.161 0.000 1.287 50 Y CB 1.061 39.441 38.460 -0.134 0.000 1.108 50 Y HN 0.893 nan 8.280 nan 0.000 0.529 51 G N -0.648 108.138 108.800 -0.023 0.000 2.506 51 G HA2 0.515 4.477 3.960 0.003 0.000 0.292 51 G HA3 0.515 4.477 3.960 0.003 0.000 0.292 51 G C -1.511 173.356 174.900 -0.055 0.000 1.425 51 G CA -0.552 44.525 45.100 -0.037 0.000 0.788 51 G HN 0.109 nan 8.290 nan 0.000 0.490 52 A N -1.001 121.798 122.820 -0.035 0.000 2.561 52 A HA 0.529 4.851 4.320 0.003 0.000 0.234 52 A C 1.744 179.318 177.584 -0.016 0.000 1.055 52 A CA 1.820 53.846 52.037 -0.019 0.000 0.756 52 A CB -0.293 18.701 19.000 -0.010 0.000 0.986 52 A HN 2.853 nan 8.150 nan 0.000 0.505 53 G N 0.729 109.525 108.800 -0.006 0.000 2.253 53 G HA2 -0.129 3.833 3.960 0.003 0.000 0.251 53 G HA3 -0.129 3.833 3.960 0.003 0.000 0.251 53 G C 0.502 175.393 174.900 -0.015 0.000 0.998 53 G CA 1.035 46.131 45.100 -0.008 0.000 0.621 53 G HN 2.400 nan 8.290 nan 0.000 0.524 54 S N -1.044 114.639 115.700 -0.028 0.000 2.697 54 S HA 0.918 5.389 4.470 0.003 0.000 0.289 54 S C -0.537 174.015 174.600 -0.080 0.000 1.149 54 S CA 0.600 58.774 58.200 -0.043 0.000 0.850 54 S CB 2.603 65.780 63.200 -0.037 0.000 1.151 54 S HN 1.820 nan 8.310 nan 0.000 0.491 55 T N -1.366 113.123 114.554 -0.108 0.000 2.868 55 T HA 0.760 5.112 4.350 0.003 0.000 0.306 55 T C -1.968 172.581 174.700 -0.252 0.000 1.224 55 T CA -0.788 61.214 62.100 -0.162 0.000 1.012 55 T CB 1.957 70.801 68.868 -0.041 0.000 1.221 55 T HN 0.621 nan 8.240 nan 0.000 0.499 56 E N 0.970 120.910 120.200 -0.433 0.000 2.272 56 E HA 0.380 4.732 4.350 0.003 0.000 0.269 56 E C -0.878 175.588 176.600 -0.223 0.000 0.877 56 E CA -0.940 55.165 56.400 -0.492 0.000 0.755 56 E CB 2.403 31.418 29.700 -1.142 0.000 1.192 56 E HN 0.632 nan 8.360 nan 0.000 0.422 57 K N 1.000 121.426 120.400 0.043 0.000 2.484 57 K HA 0.203 4.525 4.320 0.003 0.000 0.280 57 K C 0.790 177.500 176.600 0.185 0.000 1.013 57 K CA 0.261 56.668 56.287 0.200 0.000 1.029 57 K CB 0.565 33.151 32.500 0.145 0.000 0.902 57 K HN 0.618 nan 8.250 nan 0.000 0.481 58 G N 1.730 110.612 108.800 0.136 0.000 2.975 58 G HA2 -0.046 3.915 3.960 0.003 0.000 0.159 58 G HA3 -0.046 3.915 3.960 0.003 0.000 0.159 58 G C 0.212 175.159 174.900 0.079 0.000 1.525 58 G CA -0.169 45.041 45.100 0.183 0.000 1.075 58 G HN 0.577 nan 8.290 nan 0.000 0.574 59 D N -0.252 120.170 120.400 0.037 0.000 2.240 59 D HA 0.009 4.651 4.640 0.003 0.000 0.206 59 D C 1.340 177.650 176.300 0.017 0.000 0.963 59 D CA 0.776 54.802 54.000 0.043 0.000 0.863 59 D CB 0.317 41.152 40.800 0.058 0.000 0.973 59 D HN 0.367 nan 8.370 nan 0.000 0.501 60 I N -2.089 118.466 120.570 -0.026 0.000 2.953 60 I HA 0.295 4.467 4.170 0.003 0.000 0.325 60 I C -2.190 173.904 176.117 -0.038 0.000 1.421 60 I CA -1.492 59.800 61.300 -0.015 0.000 0.845 60 I CB 1.693 39.688 38.000 -0.007 0.000 2.186 60 I HN -0.333 nan 8.210 nan 0.000 0.604 61 P HA -0.028 nan 4.420 nan 0.000 0.223 61 P C -0.042 177.314 177.300 0.093 0.000 1.151 61 P CA 0.662 63.660 63.100 -0.169 0.000 0.787 61 P CB 0.034 31.675 31.700 -0.099 0.000 0.788 62 D N 0.483 120.946 120.400 0.105 0.000 2.488 62 D HA 0.355 4.997 4.640 0.003 0.000 0.238 62 D C 1.276 177.588 176.300 0.020 0.000 1.138 62 D CA 1.732 55.779 54.000 0.078 0.000 0.873 62 D CB -0.144 40.680 40.800 0.039 0.000 1.183 62 D HN 0.233 nan 8.370 nan 0.000 0.458 66 K N 1.325 121.810 120.400 0.141 0.000 2.346 66 K HA 0.997 5.318 4.320 0.003 0.000 0.238 66 K C -1.133 175.350 176.600 -0.195 0.000 1.039 66 K CA -1.213 55.044 56.287 -0.049 0.000 0.861 66 K CB 2.455 34.905 32.500 -0.085 0.000 1.278 66 K HN 0.614 nan 8.250 nan 0.000 0.460 67 A N 0.215 122.821 122.820 -0.356 0.000 2.556 67 A HA 0.679 5.001 4.320 0.003 0.000 0.294 67 A C -1.486 175.992 177.584 -0.176 0.000 1.091 67 A CA -0.628 51.205 52.037 -0.340 0.000 0.704 67 A CB 1.996 20.772 19.000 -0.374 0.000 1.300 67 A HN 0.414 nan 8.150 nan 0.000 0.406 68 S N -0.321 115.314 115.700 -0.109 0.000 2.677 68 S HA 0.591 5.062 4.470 0.003 0.000 0.283 68 S C -0.928 173.791 174.600 0.199 0.000 1.159 68 S CA -0.503 57.711 58.200 0.022 0.000 1.001 68 S CB 1.144 64.328 63.200 -0.026 0.000 1.032 68 S HN 0.857 nan 8.310 nan 0.000 0.487 69 R N 5.542 126.182 120.500 0.234 0.000 2.790 69 R HA 0.454 4.796 4.340 0.003 0.000 0.274 69 R C -1.921 174.434 176.300 0.092 0.000 1.334 69 R CA -2.004 54.231 56.100 0.225 0.000 1.543 69 R CB 0.610 30.974 30.300 0.107 0.000 1.154 69 R HN 0.449 nan 8.270 nan 0.000 0.601 70 P HA 0.019 nan 4.420 nan 0.000 0.236 70 P C -0.798 176.521 177.300 0.031 0.000 1.177 70 P CA 0.521 63.645 63.100 0.041 0.000 0.773 70 P CB 0.464 32.185 31.700 0.034 0.000 0.878 71 S N -2.469 113.254 115.700 0.039 0.000 2.596 71 S HA 0.281 4.753 4.470 0.003 0.000 0.270 71 S C 0.809 175.421 174.600 0.019 0.000 1.155 71 S CA -0.637 57.577 58.200 0.024 0.000 0.827 71 S CB 1.791 65.005 63.200 0.024 0.000 1.130 71 S HN -0.214 nan 8.310 nan 0.000 0.467 72 Q N 0.783 120.586 119.800 0.005 0.000 2.197 72 Q HA -0.219 4.123 4.340 0.003 0.000 0.211 72 Q C 1.247 177.249 176.000 0.003 0.000 0.993 72 Q CA 2.761 58.562 55.803 -0.003 0.000 0.883 72 Q CB -0.346 28.387 28.738 -0.008 0.000 0.916 72 Q HN 0.832 nan 8.270 nan 0.000 0.418 73 E N -0.647 119.561 120.200 0.014 0.000 2.250 73 E HA 0.117 4.469 4.350 0.003 0.000 0.192 73 E C -0.236 176.396 176.600 0.053 0.000 0.986 73 E CA 0.522 56.933 56.400 0.018 0.000 0.849 73 E CB 0.273 29.980 29.700 0.011 0.000 0.797 73 E HN 0.344 nan 8.360 nan 0.000 0.482 74 N N -0.039 118.711 118.700 0.083 0.000 2.314 74 N HA 0.501 5.242 4.740 0.003 0.000 0.304 74 N C -1.636 174.023 175.510 0.248 0.000 1.073 74 N CA -0.588 52.543 53.050 0.136 0.000 0.822 74 N CB 1.764 40.312 38.487 0.101 0.000 1.280 74 N HN -0.038 nan 8.380 nan 0.000 0.489 75 F N 1.638 121.644 119.950 0.094 0.000 2.787 75 F HA 0.379 4.908 4.527 0.003 0.000 0.340 75 F C -0.869 175.148 175.800 0.362 0.000 1.232 75 F CA -0.621 57.472 58.000 0.154 0.000 1.051 75 F CB 0.891 39.935 39.000 0.073 0.000 1.330 75 F HN 0.511 nan 8.300 nan 0.000 0.522 76 S N 5.859 121.538 115.700 -0.036 0.000 2.568 76 S HA 0.810 5.282 4.470 0.003 0.000 0.302 76 S C -1.642 172.712 174.600 -0.410 0.000 1.082 76 S CA -0.785 57.366 58.200 -0.082 0.000 1.009 76 S CB 2.291 65.463 63.200 -0.046 0.000 1.069 76 S HN 0.689 nan 8.310 nan 0.000 0.500 77 L N 2.221 123.088 121.223 -0.593 0.000 2.341 77 L HA 0.691 5.032 4.340 0.003 0.000 0.278 77 L C -1.367 175.231 176.870 -0.452 0.000 1.005 77 L CA -0.763 53.630 54.840 -0.744 0.000 0.818 77 L CB 1.234 42.470 42.059 -1.372 0.000 1.259 77 L HN 0.813 nan 8.230 nan 0.000 0.418 78 I N 5.981 126.386 120.570 -0.276 0.000 2.410 78 I HA 0.322 4.493 4.170 0.003 0.000 0.286 78 I C -1.178 174.860 176.117 -0.133 0.000 1.009 78 I CA -0.584 60.603 61.300 -0.189 0.000 1.111 78 I CB 1.600 39.512 38.000 -0.146 0.000 1.262 78 I HN 0.344 nan 8.210 nan 0.000 0.443 79 L N 6.900 128.027 121.223 -0.160 0.000 2.313 79 L HA 0.343 4.684 4.340 0.003 0.000 0.273 79 L C 1.143 177.925 176.870 -0.147 0.000 1.028 79 L CA 0.206 54.941 54.840 -0.176 0.000 0.871 79 L CB 0.785 42.725 42.059 -0.199 0.000 1.242 79 L HN 0.545 nan 8.230 nan 0.000 0.434 80 E N 2.053 122.174 120.200 -0.131 0.000 2.122 80 E HA 0.035 4.387 4.350 0.003 0.000 0.190 80 E C -0.027 176.517 176.600 -0.093 0.000 0.977 80 E CA 0.736 57.076 56.400 -0.100 0.000 0.820 80 E CB 0.429 30.080 29.700 -0.083 0.000 0.770 80 E HN 0.229 nan 8.360 nan 0.000 0.462 81 L N 1.017 122.175 121.223 -0.108 0.000 2.433 81 L HA 0.321 4.662 4.340 0.003 0.000 0.256 81 L C -0.823 175.980 176.870 -0.111 0.000 1.063 81 L CA -0.346 54.438 54.840 -0.093 0.000 0.922 81 L CB 1.041 43.052 42.059 -0.079 0.000 1.238 81 L HN -0.130 nan 8.230 nan 0.000 0.466 82 A N 2.090 124.849 122.820 -0.101 0.000 2.520 82 A HA 0.515 4.837 4.320 0.003 0.000 0.245 82 A C 0.359 177.896 177.584 -0.078 0.000 1.072 82 A CA 0.424 52.401 52.037 -0.100 0.000 0.761 82 A CB -0.247 18.705 19.000 -0.080 0.000 1.004 82 A HN 0.643 nan 8.150 nan 0.000 0.499 83 T N 1.709 116.215 114.554 -0.080 0.000 2.824 83 T HA 0.557 4.908 4.350 0.003 0.000 0.282 83 T C -2.137 172.547 174.700 -0.026 0.000 0.993 83 T CA -1.862 60.204 62.100 -0.056 0.000 0.967 83 T CB 1.743 70.568 68.868 -0.072 0.000 0.960 83 T HN 0.275 nan 8.240 nan 0.000 0.441 84 P HA -0.341 nan 4.420 nan 0.000 0.229 84 P C 1.932 179.241 177.300 0.014 0.000 1.147 84 P CA 2.391 65.493 63.100 0.003 0.000 0.949 84 P CB -0.197 31.504 31.700 0.001 0.000 0.786 85 S N -1.516 114.189 115.700 0.008 0.000 2.488 85 S HA -0.219 4.253 4.470 0.003 0.000 0.246 85 S C 1.545 176.176 174.600 0.053 0.000 0.992 85 S CA 1.076 59.289 58.200 0.021 0.000 0.963 85 S CB -1.036 62.169 63.200 0.008 0.000 0.754 85 S HN 0.377 nan 8.310 nan 0.000 0.519 86 Q N 0.760 120.600 119.800 0.066 0.000 2.280 86 Q HA 0.160 4.502 4.340 0.003 0.000 0.201 86 Q C -0.343 175.784 176.000 0.212 0.000 0.890 86 Q CA -0.024 55.885 55.803 0.177 0.000 0.947 86 Q CB 0.214 29.013 28.738 0.102 0.000 1.081 86 Q HN 0.405 nan 8.270 nan 0.000 0.502 87 T N 1.234 115.852 114.554 0.107 0.000 2.829 87 T HA 0.207 4.559 4.350 0.003 0.000 0.293 87 T C -0.068 174.646 174.700 0.023 0.000 0.970 87 T CA 0.424 62.571 62.100 0.079 0.000 1.168 87 T CB 0.572 69.466 68.868 0.043 0.000 0.911 87 T HN 0.072 nan 8.240 nan 0.000 0.535 88 S N 2.055 117.738 115.700 -0.028 0.000 2.671 88 S HA 0.521 4.992 4.470 0.003 0.000 0.270 88 S C -1.664 172.790 174.600 -0.245 0.000 1.166 88 S CA -0.760 57.316 58.200 -0.206 0.000 0.868 88 S CB 0.775 63.687 63.200 -0.480 0.000 1.190 88 S HN 0.415 nan 8.310 nan 0.000 0.494 89 V N 2.465 122.188 119.914 -0.317 0.000 2.417 89 V HA 0.548 4.670 4.120 0.003 0.000 0.291 89 V C -1.496 174.283 176.094 -0.525 0.000 1.024 89 V CA -0.457 61.647 62.300 -0.327 0.000 0.861 89 V CB 0.860 32.555 31.823 -0.213 0.000 0.985 89 V HN 0.754 nan 8.190 nan 0.000 0.436 90 Y N 4.167 124.319 120.300 -0.247 0.000 2.328 90 Y HA 0.672 5.224 4.550 0.003 0.000 0.337 90 Y C -0.373 175.447 175.900 -0.134 0.000 1.008 90 Y CA -0.723 57.348 58.100 -0.048 0.000 1.129 90 Y CB 1.443 39.902 38.460 -0.002 0.000 1.185 90 Y HN 0.521 nan 8.280 nan 0.000 0.476 91 F N 2.140 122.406 119.950 0.528 0.000 2.493 91 F HA 0.417 4.946 4.527 0.003 0.000 0.329 91 F C -0.021 175.890 175.800 0.185 0.000 1.126 91 F CA -0.977 57.217 58.000 0.323 0.000 0.937 91 F CB 1.015 40.120 39.000 0.175 0.000 1.146 91 F HN 0.421 nan 8.300 nan 0.000 0.442 92 c N 3.478 121.976 118.600 -0.170 0.000 2.463 92 c HA 0.893 5.465 4.570 0.003 0.000 0.380 92 c C 0.224 174.199 174.090 -0.192 0.000 1.264 92 c CA -0.101 55.847 56.329 -0.635 0.000 2.161 92 c CB -0.843 41.140 42.510 -0.879 0.000 2.515 92 c HN 0.935 nan 8.230 nan 0.000 0.565 93 A N 3.840 126.548 122.820 -0.185 0.000 2.479 93 A HA 0.911 5.233 4.320 0.003 0.000 0.296 93 A C -0.422 177.182 177.584 0.033 0.000 1.121 93 A CA -0.168 51.714 52.037 -0.258 0.000 0.743 93 A CB 1.567 20.062 19.000 -0.841 0.000 1.323 93 A HN 1.512 nan 8.150 nan 0.000 0.415 94 S N -0.546 115.210 115.700 0.094 0.000 2.568 94 S HA 0.935 5.407 4.470 0.003 0.000 0.293 94 S C -0.227 174.483 174.600 0.183 0.000 1.089 94 S CA -0.038 58.294 58.200 0.220 0.000 0.945 94 S CB 1.751 65.113 63.200 0.270 0.000 1.077 94 S HN 2.336 nan 8.310 nan 0.000 0.485 95 G N 0.574 109.400 108.800 0.043 0.000 2.576 95 G HA2 0.560 4.522 3.960 0.003 0.000 0.290 95 G HA3 0.560 4.522 3.960 0.003 0.000 0.290 95 G C -2.184 172.590 174.900 -0.210 0.000 1.442 95 G CA -0.536 44.427 45.100 -0.228 0.000 0.792 95 G HN 0.691 nan 8.290 nan 0.000 0.491 105 L N 3.624 124.856 121.223 0.015 0.000 3.055 105 L HA 0.434 4.776 4.340 0.003 0.000 0.261 105 L C -1.911 174.880 176.870 -0.131 0.000 0.939 105 L CA -0.257 54.570 54.840 -0.022 0.000 1.091 105 L CB 1.350 43.333 42.059 -0.127 0.000 1.690 105 L HN 0.575 nan 8.230 nan 0.000 0.520 106 F N 4.153 124.047 119.950 -0.093 0.000 2.518 106 F HA 0.587 5.116 4.527 0.003 0.000 0.323 106 F C -0.429 175.279 175.800 -0.155 0.000 1.129 106 F CA -0.482 57.537 58.000 0.032 0.000 0.920 106 F CB 1.696 40.767 39.000 0.119 0.000 1.160 106 F HN 0.100 nan 8.300 nan 0.000 0.440 107 F N 1.116 121.071 119.950 0.008 0.000 2.425 107 F HA 0.657 5.186 4.527 0.002 0.000 0.331 107 F C 0.959 176.677 175.800 -0.135 0.000 1.085 107 F CA -0.591 57.330 58.000 -0.131 0.000 1.028 107 F CB 1.341 40.133 39.000 -0.348 0.000 1.177 107 F HN 0.524 nan 8.300 nan 0.000 0.487 108 G N -0.110 108.749 108.800 0.098 0.000 2.553 108 G HA2 0.131 4.092 3.960 0.003 0.000 0.278 108 G HA3 0.131 4.092 3.960 0.003 0.000 0.278 108 G C -0.232 174.649 174.900 -0.032 0.000 1.349 108 G CA -0.248 44.880 45.100 0.046 0.000 1.037 108 G HN 0.824 nan 8.290 nan 0.000 0.508 109 H N -0.949 118.309 119.070 0.313 0.000 2.549 109 H HA 0.419 4.976 4.556 0.003 0.000 0.279 109 H C 1.214 176.738 175.328 0.326 0.000 1.018 109 H CA 0.681 56.931 56.048 0.337 0.000 1.175 109 H CB 0.369 30.260 29.762 0.216 0.000 1.485 109 H HN 1.022 nan 8.280 nan 0.000 0.543 110 G N 0.097 108.998 108.800 0.168 0.000 2.699 110 G HA2 -0.175 3.786 3.960 0.003 0.000 0.686 110 G HA3 -0.175 3.786 3.960 0.003 0.000 0.686 110 G C -0.553 174.304 174.900 -0.071 0.000 1.301 110 G CA -0.493 44.392 45.100 -0.358 0.000 0.816 110 G HN 0.169 nan 8.290 nan 0.000 0.595 111 T N 1.444 115.946 114.554 -0.088 0.000 2.847 111 T HA 0.742 5.094 4.350 0.003 0.000 0.291 111 T C 0.501 175.217 174.700 0.026 0.000 0.998 111 T CA 0.281 62.402 62.100 0.036 0.000 0.967 111 T CB 1.389 70.325 68.868 0.114 0.000 0.954 111 T HN 1.344 nan 8.240 nan 0.000 0.441 112 K N 2.690 123.104 120.400 0.022 0.000 2.383 112 K HA 0.538 4.859 4.320 0.003 0.000 0.286 112 K C -0.392 176.254 176.600 0.077 0.000 1.051 112 K CA -0.425 55.884 56.287 0.037 0.000 0.974 112 K CB 0.107 32.622 32.500 0.025 0.000 0.968 112 K HN 0.551 nan 8.250 nan 0.000 0.475 113 L N 1.780 123.080 121.223 0.128 0.000 2.313 113 L HA 0.584 4.926 4.340 0.003 0.000 0.283 113 L C -0.098 176.827 176.870 0.092 0.000 1.013 113 L CA -0.157 54.762 54.840 0.132 0.000 0.816 113 L CB 2.275 44.481 42.059 0.245 0.000 1.236 113 L HN 0.564 nan 8.230 nan 0.000 0.419 114 S N 4.044 119.776 115.700 0.053 0.000 2.474 114 S HA 0.647 5.118 4.470 0.003 0.000 0.321 114 S C -0.948 173.667 174.600 0.026 0.000 1.080 114 S CA -0.558 57.664 58.200 0.038 0.000 1.106 114 S CB 0.823 64.038 63.200 0.026 0.000 0.984 114 S HN 0.441 nan 8.310 nan 0.000 0.464 115 V N 6.957 126.887 119.914 0.027 0.000 2.318 115 V HA 0.344 4.466 4.120 0.003 0.000 0.271 115 V C 0.187 176.284 176.094 0.006 0.000 1.030 115 V CA -0.725 61.581 62.300 0.011 0.000 0.844 115 V CB 0.537 32.363 31.823 0.005 0.000 1.015 115 V HN 0.714 nan 8.190 nan 0.000 0.460 303 V N 0.910 120.909 119.914 0.142 0.000 2.532 303 V HA 0.487 4.608 4.120 0.003 0.000 0.294 303 V C -1.041 175.109 176.094 0.093 0.000 1.036 303 V CA -0.529 61.839 62.300 0.113 0.000 0.876 303 V CB 1.609 33.431 31.823 -0.001 0.000 1.012 303 V HN 0.550 nan 8.190 nan 0.000 0.432 304 R N 3.587 124.145 120.500 0.096 0.000 2.346 304 R HA 0.590 4.932 4.340 0.003 0.000 0.311 304 R C -0.620 175.723 176.300 0.071 0.000 0.983 304 R CA -0.557 55.590 56.100 0.078 0.000 0.880 304 R CB 1.968 32.310 30.300 0.069 0.000 1.100 304 R HN 0.642 nan 8.270 nan 0.000 0.453 305 Q N 1.151 120.992 119.800 0.069 0.000 2.307 305 Q HA 0.272 4.614 4.340 0.003 0.000 0.262 305 Q C -0.692 175.351 176.000 0.073 0.000 0.961 305 Q CA -0.275 55.577 55.803 0.081 0.000 0.882 305 Q CB 2.334 31.116 28.738 0.073 0.000 1.264 305 Q HN 0.405 nan 8.270 nan 0.000 0.446 306 S N 2.861 118.607 115.700 0.077 0.000 2.593 306 S HA 0.643 5.114 4.470 0.003 0.000 0.297 306 S C -2.345 172.286 174.600 0.052 0.000 1.112 306 S CA -1.718 56.516 58.200 0.057 0.000 1.043 306 S CB 0.960 64.184 63.200 0.039 0.000 1.054 306 S HN 0.400 nan 8.310 nan 0.000 0.516 307 P HA 0.204 nan 4.420 nan 0.000 0.274 307 P C 0.077 177.399 177.300 0.036 0.000 1.256 307 P CA -0.209 62.907 63.100 0.025 0.000 0.795 307 P CB 0.502 32.209 31.700 0.012 0.000 1.038 308 Q N -0.088 119.734 119.800 0.037 0.000 2.096 308 Q HA -0.060 4.282 4.340 0.003 0.000 0.204 308 Q C 0.673 176.712 176.000 0.066 0.000 0.982 308 Q CA 1.433 57.262 55.803 0.042 0.000 0.850 308 Q CB -0.211 28.547 28.738 0.033 0.000 0.901 308 Q HN 0.619 nan 8.270 nan 0.000 0.422 309 S N -0.828 114.914 115.700 0.071 0.000 2.564 309 S HA 0.652 5.124 4.470 0.003 0.000 0.274 309 S C -1.322 173.301 174.600 0.038 0.000 1.124 309 S CA -1.073 57.184 58.200 0.095 0.000 0.869 309 S CB 2.184 65.516 63.200 0.220 0.000 1.105 309 S HN 0.111 nan 8.310 nan 0.000 0.472 310 L N 1.264 122.477 121.223 -0.017 0.000 2.436 310 L HA 0.753 5.095 4.340 0.003 0.000 0.268 310 L C -1.093 175.740 176.870 -0.062 0.000 0.974 310 L CA 0.109 54.922 54.840 -0.044 0.000 0.826 310 L CB 2.265 44.280 42.059 -0.074 0.000 1.291 310 L HN 0.957 nan 8.230 nan 0.000 0.406 311 T N 4.576 119.109 114.554 -0.035 0.000 2.786 311 T HA 0.692 5.043 4.350 0.003 0.000 0.283 311 T C -0.669 173.999 174.700 -0.054 0.000 0.992 311 T CA -0.458 61.609 62.100 -0.055 0.000 0.954 311 T CB 1.223 70.075 68.868 -0.026 0.000 0.934 311 T HN 0.569 nan 8.240 nan 0.000 0.440 312 V N 0.343 120.208 119.914 -0.082 0.000 2.914 312 V HA 0.683 4.804 4.120 0.003 0.000 0.314 312 V C -0.519 175.561 176.094 -0.023 0.000 1.084 312 V CA -1.339 60.943 62.300 -0.030 0.000 0.963 312 V CB 2.064 33.854 31.823 -0.056 0.000 1.025 312 V HN 0.905 nan 8.190 nan 0.000 0.432 313 W N 3.331 124.573 121.300 -0.098 0.000 2.202 313 W HA 0.329 4.991 4.660 0.003 0.000 0.332 313 W C 0.797 177.273 176.519 -0.072 0.000 1.263 313 W CA 0.118 57.411 57.345 -0.086 0.000 1.223 313 W CB 1.220 30.639 29.460 -0.069 0.000 1.128 313 W HN 1.042 nan 8.180 nan 0.000 0.573 314 E N 2.255 122.233 120.200 -0.371 0.000 2.534 314 E HA 0.205 4.556 4.350 0.003 0.000 0.264 314 E C 0.834 177.463 176.600 0.047 0.000 0.981 314 E CA 0.986 57.297 56.400 -0.149 0.000 0.948 314 E CB 0.385 29.964 29.700 -0.202 0.000 0.934 314 E HN 0.703 nan 8.360 nan 0.000 0.459 315 G N 2.681 111.485 108.800 0.006 0.000 2.308 315 G HA2 -0.279 3.682 3.960 0.003 0.000 0.221 315 G HA3 -0.279 3.682 3.960 0.003 0.000 0.221 315 G C 0.054 174.956 174.900 0.004 0.000 1.032 315 G CA 0.117 45.232 45.100 0.025 0.000 0.623 315 G HN 0.625 nan 8.290 nan 0.000 0.506 316 E N 1.245 121.450 120.200 0.008 0.000 2.390 316 E HA 0.429 4.780 4.350 0.003 0.000 0.261 316 E C -0.173 176.391 176.600 -0.060 0.000 1.076 316 E CA 0.245 56.635 56.400 -0.017 0.000 0.905 316 E CB 0.536 30.230 29.700 -0.010 0.000 0.984 316 E HN 0.152 nan 8.360 nan 0.000 0.427 317 T N 1.663 116.173 114.554 -0.074 0.000 2.761 317 T HA 0.279 4.630 4.350 0.003 0.000 0.296 317 T C -0.212 174.394 174.700 -0.158 0.000 0.934 317 T CA -0.488 61.547 62.100 -0.108 0.000 1.091 317 T CB 0.706 69.529 68.868 -0.075 0.000 0.896 317 T HN 0.458 nan 8.240 nan 0.000 0.515 318 A N 4.830 127.537 122.820 -0.189 0.000 2.309 318 A HA 0.594 4.916 4.320 0.003 0.000 0.290 318 A C 0.020 177.427 177.584 -0.295 0.000 1.206 318 A CA -0.545 51.359 52.037 -0.222 0.000 0.850 318 A CB -0.201 18.662 19.000 -0.228 0.000 1.118 318 A HN 0.886 nan 8.150 nan 0.000 0.523 319 I N 3.806 124.190 120.570 -0.310 0.000 2.354 319 I HA 0.248 4.420 4.170 0.003 0.000 0.286 319 I C -1.146 174.825 176.117 -0.242 0.000 1.007 319 I CA -0.586 60.479 61.300 -0.391 0.000 1.167 319 I CB 1.410 39.091 38.000 -0.531 0.000 1.320 319 I HN 0.339 nan 8.210 nan 0.000 0.458 320 L N 6.940 128.029 121.223 -0.224 0.000 2.313 320 L HA 0.451 4.793 4.340 0.003 0.000 0.283 320 L C -0.080 176.838 176.870 0.079 0.000 1.013 320 L CA -0.609 54.180 54.840 -0.085 0.000 0.816 320 L CB 0.975 42.940 42.059 -0.158 0.000 1.236 320 L HN 0.481 nan 8.230 nan 0.000 0.419 321 N N 1.823 120.621 118.700 0.164 0.000 2.421 321 N HA 0.429 5.171 4.740 0.003 0.000 0.285 321 N C -0.974 174.705 175.510 0.283 0.000 1.027 321 N CA -0.261 52.912 53.050 0.206 0.000 0.918 321 N CB 2.496 41.038 38.487 0.091 0.000 1.152 321 N HN 0.516 nan 8.380 nan 0.000 0.485 322 c N 1.492 120.272 118.600 0.299 0.000 2.707 322 c HA 0.774 5.346 4.570 0.003 0.000 0.313 322 c C -0.365 173.807 174.090 0.137 0.000 1.209 322 c CA -0.196 56.246 56.329 0.188 0.000 1.635 322 c CB 0.915 43.497 42.510 0.120 0.000 2.206 322 c HN 0.882 nan 8.230 nan 0.000 0.485 323 S N 2.670 118.446 115.700 0.127 0.000 2.570 323 S HA 0.858 5.329 4.470 0.003 0.000 0.270 323 S C -1.214 173.513 174.600 0.213 0.000 1.149 323 S CA -0.587 57.677 58.200 0.107 0.000 0.837 323 S CB 1.425 64.624 63.200 -0.002 0.000 1.124 323 S HN 1.396 nan 8.310 nan 0.000 0.465 324 Y N -0.868 119.476 120.300 0.074 0.000 2.715 324 Y HA 0.793 5.345 4.550 0.003 0.000 0.331 324 Y C 0.449 176.456 175.900 0.177 0.000 1.197 324 Y CA -1.021 57.186 58.100 0.178 0.000 1.079 324 Y CB 0.856 39.507 38.460 0.318 0.000 1.298 324 Y HN 0.621 nan 8.280 nan 0.000 0.477 325 E N -0.287 120.083 120.200 0.284 0.000 2.367 325 E HA 0.048 4.400 4.350 0.003 0.000 0.204 325 E C -0.436 176.257 176.600 0.154 0.000 0.840 325 E CA -0.096 56.376 56.400 0.121 0.000 1.051 325 E CB 0.401 30.188 29.700 0.145 0.000 1.051 325 E HN 0.512 nan 8.360 nan 0.000 0.509 326 N N 0.927 119.815 118.700 0.314 0.000 2.420 326 N HA -0.018 4.724 4.740 0.003 0.000 0.249 326 N C 0.559 176.214 175.510 0.242 0.000 1.033 326 N CA 0.108 53.199 53.050 0.068 0.000 0.944 326 N CB 1.169 39.474 38.487 -0.305 0.000 1.113 326 N HN -0.040 nan 8.380 nan 0.000 0.502 327 S N 2.586 118.406 115.700 0.200 0.000 2.528 327 S HA -0.146 4.326 4.470 0.003 0.000 0.244 327 S C 1.691 176.405 174.600 0.189 0.000 0.982 327 S CA 0.726 59.091 58.200 0.274 0.000 0.953 327 S CB -0.291 62.998 63.200 0.149 0.000 0.754 327 S HN 0.561 nan 8.310 nan 0.000 0.529 328 A N 0.956 123.774 122.820 -0.002 0.000 1.969 328 A HA 0.240 4.561 4.320 0.003 0.000 0.218 328 A C 0.566 178.157 177.584 0.012 0.000 1.169 328 A CA 0.248 52.249 52.037 -0.060 0.000 0.635 328 A CB -0.764 18.116 19.000 -0.199 0.000 0.810 328 A HN 0.497 nan 8.150 nan 0.000 0.445 329 F N 1.512 121.513 119.950 0.085 0.000 2.578 329 F HA 0.132 4.661 4.527 0.003 0.000 0.376 329 F C 1.358 177.082 175.800 -0.127 0.000 1.085 329 F CA 0.029 57.938 58.000 -0.152 0.000 1.260 329 F CB 0.532 39.348 39.000 -0.306 0.000 1.095 329 F HN 0.452 nan 8.300 nan 0.000 0.573 330 D N 1.367 121.710 120.400 -0.095 0.000 2.502 330 D HA -0.007 4.635 4.640 0.003 0.000 0.232 330 D C -0.478 175.770 176.300 -0.087 0.000 1.137 330 D CA 0.204 54.211 54.000 0.011 0.000 0.827 330 D CB -0.066 40.755 40.800 0.035 0.000 1.141 330 D HN 0.407 nan 8.370 nan 0.000 0.517 331 Y N 0.629 120.569 120.300 -0.600 0.000 2.406 331 Y HA 0.527 5.078 4.550 0.003 0.000 0.340 331 Y C -2.065 173.336 175.900 -0.831 0.000 0.975 331 Y CA -1.522 56.292 58.100 -0.477 0.000 1.056 331 Y CB 1.478 39.745 38.460 -0.322 0.000 1.210 331 Y HN -0.276 nan 8.280 nan 0.000 0.448 332 F N 7.871 127.336 119.950 -0.809 0.000 2.676 332 F HA 0.442 4.970 4.527 0.003 0.000 0.371 332 F C -2.619 172.772 175.800 -0.682 0.000 1.141 332 F CA -2.171 55.417 58.000 -0.687 0.000 1.133 332 F CB 1.425 40.182 39.000 -0.404 0.000 1.376 332 F HN 0.294 nan 8.300 nan 0.000 0.491 333 P HA 0.159 nan 4.420 nan 0.000 0.284 333 P C -1.072 176.081 177.300 -0.245 0.000 1.253 333 P CA -0.289 62.544 63.100 -0.445 0.000 0.800 333 P CB 1.024 32.449 31.700 -0.459 0.000 0.961 334 W N 2.317 123.483 121.300 -0.222 0.000 2.551 334 W HA 0.460 5.121 4.660 0.002 0.000 0.330 334 W C -0.346 176.051 176.519 -0.203 0.000 1.063 334 W CA 0.142 57.452 57.345 -0.058 0.000 1.222 334 W CB 1.012 30.479 29.460 0.012 0.000 1.349 334 W HN 0.314 nan 8.180 nan 0.000 0.536 335 Y N 1.228 121.665 120.300 0.229 0.000 2.446 335 Y HA 0.334 4.885 4.550 0.003 0.000 0.345 335 Y C 0.022 175.900 175.900 -0.036 0.000 0.984 335 Y CA -1.179 56.959 58.100 0.065 0.000 1.058 335 Y CB 2.126 40.601 38.460 0.024 0.000 1.220 335 Y HN 0.278 nan 8.280 nan 0.000 0.455 336 Q N 3.383 123.112 119.800 -0.119 0.000 2.333 336 Q HA 0.311 4.653 4.340 0.003 0.000 0.268 336 Q C -1.510 174.180 176.000 -0.516 0.000 1.007 336 Q CA -0.823 54.665 55.803 -0.524 0.000 0.810 336 Q CB 1.690 30.054 28.738 -0.625 0.000 1.264 336 Q HN 0.770 nan 8.270 nan 0.000 0.452 337 Q N 4.546 123.993 119.800 -0.588 0.000 2.357 337 Q HA 0.312 4.654 4.340 0.003 0.000 0.266 337 Q C -1.466 174.267 176.000 -0.446 0.000 1.021 337 Q CA -0.574 54.975 55.803 -0.423 0.000 0.784 337 Q CB 0.774 29.356 28.738 -0.259 0.000 1.243 337 Q HN 0.522 nan 8.270 nan 0.000 0.465 338 F N 4.533 124.444 119.950 -0.064 0.000 2.418 338 F HA 0.338 4.867 4.527 0.003 0.000 0.341 338 F C -1.686 174.120 175.800 0.009 0.000 1.120 338 F CA -2.085 55.900 58.000 -0.025 0.000 1.232 338 F CB 0.218 39.215 39.000 -0.006 0.000 1.175 338 F HN 0.489 nan 8.300 nan 0.000 0.569 339 P HA 0.107 nan 4.420 nan 0.000 0.265 339 P C 0.602 177.994 177.300 0.153 0.000 1.187 339 P CA 0.838 64.023 63.100 0.142 0.000 0.766 339 P CB 0.399 32.165 31.700 0.111 0.000 0.820 340 G N 1.047 109.938 108.800 0.151 0.000 2.180 340 G HA2 -0.278 3.684 3.960 0.003 0.000 0.263 340 G HA3 -0.278 3.684 3.960 0.003 0.000 0.263 340 G C 0.040 175.080 174.900 0.234 0.000 0.989 340 G CA 0.215 45.417 45.100 0.169 0.000 0.692 340 G HN 0.585 nan 8.290 nan 0.000 0.526 341 E N -0.869 119.492 120.200 0.269 0.000 2.299 341 E HA 0.603 4.954 4.350 0.003 0.000 0.260 341 E C 0.701 177.475 176.600 0.290 0.000 0.944 341 E CA -0.521 56.122 56.400 0.405 0.000 0.815 341 E CB 1.449 31.358 29.700 0.348 0.000 1.252 341 E HN 0.307 nan 8.360 nan 0.000 0.418 342 G N 1.056 110.002 108.800 0.243 0.000 2.451 342 G HA2 0.409 4.370 3.960 0.003 0.000 0.303 342 G HA3 0.409 4.370 3.960 0.003 0.000 0.303 342 G C -2.546 172.069 174.900 -0.476 0.000 1.166 342 G CA -1.222 43.609 45.100 -0.449 0.000 0.884 342 G HN 0.194 nan 8.290 nan 0.000 0.514 343 P HA 0.341 nan 4.420 nan 0.000 0.269 343 P C -0.418 176.785 177.300 -0.162 0.000 1.209 343 P CA 0.112 62.865 63.100 -0.578 0.000 0.776 343 P CB 1.154 32.241 31.700 -1.022 0.000 0.876 344 A N 2.925 125.775 122.820 0.051 0.000 2.401 344 A HA 0.563 4.884 4.320 0.003 0.000 0.310 344 A C -0.899 176.705 177.584 0.034 0.000 1.075 344 A CA -0.851 51.266 52.037 0.133 0.000 0.746 344 A CB 0.717 19.772 19.000 0.093 0.000 1.277 344 A HN 0.549 nan 8.150 nan 0.000 0.425 345 L N 2.001 123.124 121.223 -0.166 0.000 2.462 345 L HA 0.245 4.587 4.340 0.003 0.000 0.272 345 L C 0.715 177.393 176.870 -0.320 0.000 1.166 345 L CA 0.164 54.675 54.840 -0.549 0.000 0.880 345 L CB 0.703 42.419 42.059 -0.571 0.000 1.142 345 L HN 0.809 nan 8.230 nan 0.000 0.473 346 L N 6.467 127.505 121.223 -0.308 0.000 2.269 346 L HA 0.521 4.863 4.340 0.003 0.000 0.200 346 L C 0.166 176.892 176.870 -0.240 0.000 1.069 346 L CA 0.811 55.496 54.840 -0.258 0.000 0.804 346 L CB 0.296 42.213 42.059 -0.236 0.000 0.987 346 L HN 0.658 nan 8.230 nan 0.000 0.468 347 I N -1.006 119.463 120.570 -0.168 0.000 2.800 347 I HA 0.407 4.579 4.170 0.003 0.000 0.294 347 I C -1.544 174.544 176.117 -0.049 0.000 1.538 347 I CA 0.026 61.262 61.300 -0.107 0.000 1.010 347 I CB 1.815 39.749 38.000 -0.111 0.000 1.381 347 I HN 0.188 nan 8.210 nan 0.000 0.462 348 S N 6.370 122.041 115.700 -0.048 0.000 2.671 348 S HA 0.845 5.317 4.470 0.003 0.000 0.277 348 S C -1.147 173.424 174.600 -0.048 0.000 1.165 348 S CA -0.718 57.433 58.200 -0.081 0.000 0.822 348 S CB 2.130 65.198 63.200 -0.221 0.000 1.150 348 S HN 0.789 nan 8.310 nan 0.000 0.479 349 I N 0.093 120.608 120.570 -0.091 0.000 3.102 349 I HA 0.515 4.687 4.170 0.003 0.000 0.310 349 I C -1.951 174.117 176.117 -0.081 0.000 1.246 349 I CA -1.220 60.035 61.300 -0.074 0.000 0.979 349 I CB 1.865 39.804 38.000 -0.101 0.000 1.267 349 I HN 0.589 nan 8.210 nan 0.000 0.451 350 L N 2.984 124.158 121.223 -0.081 0.000 2.330 350 L HA 0.435 4.777 4.340 0.003 0.000 0.271 350 L C 1.307 178.030 176.870 -0.245 0.000 1.013 350 L CA -0.076 54.726 54.840 -0.063 0.000 0.816 350 L CB 1.232 43.298 42.059 0.012 0.000 1.287 350 L HN 0.624 nan 8.230 nan 0.000 0.435 351 S N 1.007 116.600 115.700 -0.178 0.000 2.441 351 S HA -0.129 4.343 4.470 0.003 0.000 0.242 351 S C 1.693 176.312 174.600 0.033 0.000 1.018 351 S CA 1.469 59.596 58.200 -0.121 0.000 0.988 351 S CB -0.123 63.197 63.200 0.200 0.000 0.778 351 S HN 0.618 nan 8.310 nan 0.000 0.498 352 V N -1.554 118.368 119.914 0.013 0.000 3.141 352 V HA 0.175 4.297 4.120 0.003 0.000 0.265 352 V C 0.790 176.915 176.094 0.051 0.000 1.126 352 V CA 0.641 62.971 62.300 0.050 0.000 1.141 352 V CB -0.384 31.460 31.823 0.036 0.000 0.743 352 V HN 0.313 nan 8.190 nan 0.000 0.492 353 S N 0.999 116.709 115.700 0.016 0.000 2.532 353 S HA 0.484 4.955 4.470 0.003 0.000 0.301 353 S C 0.387 175.049 174.600 0.104 0.000 1.083 353 S CA 0.027 58.245 58.200 0.031 0.000 1.025 353 S CB 1.828 65.021 63.200 -0.013 0.000 1.056 353 S HN 0.666 nan 8.310 nan 0.000 0.494 354 D N 2.434 122.909 120.400 0.124 0.000 2.369 354 D HA 0.221 4.863 4.640 0.003 0.000 0.211 354 D C 0.142 176.520 176.300 0.130 0.000 1.077 354 D CA 0.211 54.327 54.000 0.193 0.000 0.842 354 D CB 0.101 41.008 40.800 0.179 0.000 0.947 354 D HN 0.405 nan 8.370 nan 0.000 0.509 355 K N -0.534 119.876 120.400 0.016 0.000 2.561 355 K HA 0.401 4.723 4.320 0.003 0.000 0.254 355 K C -1.958 174.558 176.600 -0.140 0.000 0.942 355 K CA -0.775 55.431 56.287 -0.136 0.000 0.818 355 K CB 1.719 34.133 32.500 -0.143 0.000 1.306 355 K HN -0.121 nan 8.250 nan 0.000 0.435 356 K N 3.207 123.490 120.400 -0.195 0.000 2.545 356 K HA 0.233 4.554 4.320 0.003 0.000 0.252 356 K C -1.537 174.953 176.600 -0.184 0.000 0.948 356 K CA -0.496 55.705 56.287 -0.144 0.000 0.827 356 K CB 1.177 33.621 32.500 -0.093 0.000 1.128 356 K HN 0.546 nan 8.250 nan 0.000 0.429 357 E N 2.329 122.443 120.200 -0.144 0.000 2.183 357 E HA 0.379 4.731 4.350 0.003 0.000 0.271 357 E C -1.093 175.481 176.600 -0.044 0.000 0.919 357 E CA -1.024 55.309 56.400 -0.112 0.000 0.781 357 E CB 1.950 31.581 29.700 -0.115 0.000 1.140 357 E HN 0.345 nan 8.360 nan 0.000 0.402 358 D N 2.043 122.448 120.400 0.007 0.000 2.336 358 D HA 0.307 4.948 4.640 0.003 0.000 0.248 358 D C 0.229 176.602 176.300 0.122 0.000 1.326 358 D CA 0.616 54.644 54.000 0.047 0.000 0.973 358 D CB 0.866 41.685 40.800 0.032 0.000 1.255 358 D HN 0.828 nan 8.370 nan 0.000 0.558 362 F N 1.115 121.030 119.950 -0.058 0.000 2.426 362 F HA 0.462 4.991 4.527 0.003 0.000 0.348 362 F C 0.231 175.946 175.800 -0.142 0.000 1.124 362 F CA -0.580 57.363 58.000 -0.095 0.000 1.008 362 F CB 2.101 41.047 39.000 -0.091 0.000 1.139 362 F HN -0.299 nan 8.300 nan 0.000 0.452 363 T N 4.648 119.171 114.554 -0.052 0.000 2.815 363 T HA 0.511 4.863 4.350 0.003 0.000 0.289 363 T C -0.072 174.442 174.700 -0.309 0.000 1.000 363 T CA -0.521 61.425 62.100 -0.255 0.000 0.958 363 T CB 0.695 69.286 68.868 -0.462 0.000 0.944 363 T HN 0.309 nan 8.240 nan 0.000 0.442 364 I N 3.542 123.941 120.570 -0.286 0.000 2.517 364 I HA 0.243 4.415 4.170 0.003 0.000 0.285 364 I C -0.491 175.434 176.117 -0.320 0.000 1.106 364 I CA -0.075 61.104 61.300 -0.201 0.000 1.402 364 I CB 0.019 38.002 38.000 -0.028 0.000 1.399 364 I HN 0.501 nan 8.210 nan 0.000 0.535 365 F N 6.806 126.743 119.950 -0.022 0.000 2.411 365 F HA 0.447 4.976 4.527 0.003 0.000 0.352 365 F C -0.240 175.630 175.800 0.118 0.000 1.123 365 F CA -0.603 57.397 58.000 -0.000 0.000 1.044 365 F CB 1.244 40.183 39.000 -0.101 0.000 1.135 365 F HN 0.275 nan 8.300 nan 0.000 0.461 366 F N 4.442 124.461 119.950 0.116 0.000 2.507 366 F HA 0.463 4.992 4.527 0.003 0.000 0.325 366 F C -0.683 175.149 175.800 0.054 0.000 1.116 366 F CA -0.675 57.354 58.000 0.048 0.000 0.930 366 F CB 1.120 40.114 39.000 -0.010 0.000 1.146 366 F HN 0.371 nan 8.300 nan 0.000 0.447 367 N N 6.391 124.761 118.700 -0.551 0.000 2.746 367 N HA 0.130 4.872 4.740 0.003 0.000 0.250 367 N C 0.549 175.702 175.510 -0.595 0.000 1.146 367 N CA -0.151 52.681 53.050 -0.363 0.000 0.828 367 N CB 1.073 39.441 38.487 -0.200 0.000 1.158 367 N HN 0.905 nan 8.380 nan 0.000 0.519 368 K N 1.964 122.080 120.400 -0.474 0.000 2.074 368 K HA -0.138 4.184 4.320 0.003 0.000 0.209 368 K C 1.760 178.307 176.600 -0.089 0.000 1.048 368 K CA 1.076 57.270 56.287 -0.156 0.000 0.926 368 K CB 0.144 32.820 32.500 0.293 0.000 0.713 368 K HN 0.418 nan 8.250 nan 0.000 0.444 369 R N 0.449 120.909 120.500 -0.066 0.000 2.103 369 R HA -0.157 4.185 4.340 0.003 0.000 0.242 369 R C 1.141 177.375 176.300 -0.110 0.000 1.142 369 R CA 1.842 57.909 56.100 -0.056 0.000 0.960 369 R CB 0.042 30.321 30.300 -0.036 0.000 0.858 369 R HN 0.240 nan 8.270 nan 0.000 0.439 370 E N 0.141 120.239 120.200 -0.169 0.000 2.472 370 E HA 0.023 4.374 4.350 0.003 0.000 0.196 370 E C -0.147 176.286 176.600 -0.279 0.000 1.033 370 E CA 0.039 56.330 56.400 -0.181 0.000 0.886 370 E CB 0.473 30.084 29.700 -0.148 0.000 0.944 370 E HN 0.239 nan 8.360 nan 0.000 0.492 371 K N 1.057 121.220 120.400 -0.394 0.000 3.150 371 K HA -0.189 4.133 4.320 0.003 0.000 0.267 371 K C -0.395 175.874 176.600 -0.552 0.000 1.028 371 K CA 0.701 56.543 56.287 -0.742 0.000 0.753 371 K CB -1.161 30.728 32.500 -1.019 0.000 1.288 371 K HN 0.057 nan 8.250 nan 0.000 0.473 372 K N 0.500 120.673 120.400 -0.379 0.000 2.477 372 K HA 0.714 5.036 4.320 0.003 0.000 0.255 372 K C -0.558 175.916 176.600 -0.210 0.000 0.952 372 K CA -0.993 55.176 56.287 -0.197 0.000 0.826 372 K CB 1.773 34.188 32.500 -0.141 0.000 1.331 372 K HN 0.231 nan 8.250 nan 0.000 0.437 373 L N -2.448 118.782 121.223 0.012 0.000 2.469 373 L HA 0.734 5.076 4.340 0.003 0.000 0.256 373 L C -1.038 176.008 176.870 0.294 0.000 1.006 373 L CA -0.767 54.172 54.840 0.165 0.000 0.832 373 L CB 2.387 44.622 42.059 0.294 0.000 1.421 373 L HN 0.403 nan 8.230 nan 0.000 0.410 374 S N 1.524 117.416 115.700 0.319 0.000 2.536 374 S HA 0.724 5.196 4.470 0.003 0.000 0.287 374 S C -1.201 173.482 174.600 0.139 0.000 1.101 374 S CA -0.524 57.846 58.200 0.284 0.000 0.950 374 S CB 2.061 65.497 63.200 0.394 0.000 1.056 374 S HN 0.660 nan 8.310 nan 0.000 0.481 375 L N 4.548 125.622 121.223 -0.248 0.000 2.280 375 L HA 0.498 4.840 4.340 0.003 0.000 0.287 375 L C -0.832 175.957 176.870 -0.135 0.000 1.023 375 L CA 0.020 54.557 54.840 -0.505 0.000 0.819 375 L CB 0.411 41.611 42.059 -1.430 0.000 1.212 375 L HN 0.714 nan 8.230 nan 0.000 0.420 376 H N 6.330 125.301 119.070 -0.164 0.000 2.517 376 H HA 0.398 4.956 4.556 0.003 0.000 0.317 376 H C -0.631 174.581 175.328 -0.193 0.000 1.080 376 H CA -0.656 55.324 56.048 -0.115 0.000 1.301 376 H CB 1.669 31.466 29.762 0.059 0.000 1.425 376 H HN 0.533 nan 8.280 nan 0.000 0.471 377 I N 3.264 123.728 120.570 -0.177 0.000 2.347 377 I HA 0.197 4.368 4.170 0.003 0.000 0.283 377 I C 0.609 176.566 176.117 -0.266 0.000 1.058 377 I CA -0.529 60.568 61.300 -0.339 0.000 1.202 377 I CB 0.705 38.491 38.000 -0.356 0.000 1.386 377 I HN 0.581 nan 8.210 nan 0.000 0.475 378 A N 4.872 127.548 122.820 -0.239 0.000 2.531 378 A HA 0.070 4.392 4.320 0.003 0.000 0.236 378 A C 0.642 178.127 177.584 -0.165 0.000 1.062 378 A CA 0.071 52.017 52.037 -0.151 0.000 0.760 378 A CB -0.047 18.894 19.000 -0.098 0.000 0.995 378 A HN 0.852 nan 8.150 nan 0.000 0.501 379 D N 0.822 121.159 120.400 -0.104 0.000 2.697 379 D HA -0.147 4.495 4.640 0.003 0.000 0.238 379 D C 0.501 176.740 176.300 -0.101 0.000 1.152 379 D CA 1.388 55.338 54.000 -0.083 0.000 0.666 379 D CB -1.702 39.056 40.800 -0.070 0.000 1.037 379 D HN 0.992 nan 8.370 nan 0.000 0.423 380 S N -0.398 115.237 115.700 -0.108 0.000 2.554 380 S HA 0.107 4.579 4.470 0.003 0.000 0.290 380 S C 0.297 174.851 174.600 -0.077 0.000 1.309 380 S CA 0.150 58.286 58.200 -0.107 0.000 1.047 380 S CB 1.758 64.891 63.200 -0.111 0.000 0.828 380 S HN 0.326 nan 8.310 nan 0.000 0.509 381 Q N 1.929 121.696 119.800 -0.055 0.000 2.433 381 Q HA 0.367 4.708 4.340 0.003 0.000 0.279 381 Q C -2.097 173.885 176.000 -0.031 0.000 1.105 381 Q CA -2.430 53.348 55.803 -0.042 0.000 0.815 381 Q CB 2.069 30.804 28.738 -0.006 0.000 1.403 381 Q HN 0.365 nan 8.270 nan 0.000 0.435 382 P HA -0.159 nan 4.420 nan 0.000 0.218 382 P C 0.933 178.260 177.300 0.045 0.000 1.148 382 P CA 1.371 64.450 63.100 -0.034 0.000 0.822 382 P CB 0.143 31.801 31.700 -0.070 0.000 0.784 383 G N -0.734 108.096 108.800 0.051 0.000 2.625 383 G HA2 -0.182 3.780 3.960 0.003 0.000 0.214 383 G HA3 -0.182 3.780 3.960 0.003 0.000 0.214 383 G C 0.946 176.006 174.900 0.268 0.000 1.132 383 G CA 0.422 45.575 45.100 0.088 0.000 0.782 383 G HN 0.202 nan 8.290 nan 0.000 0.538 384 D N 0.416 120.969 120.400 0.256 0.000 2.347 384 D HA 0.043 4.685 4.640 0.003 0.000 0.213 384 D C 1.105 177.623 176.300 0.364 0.000 0.985 384 D CA 0.155 54.367 54.000 0.355 0.000 0.879 384 D CB 0.117 41.049 40.800 0.220 0.000 0.919 384 D HN 0.061 nan 8.370 nan 0.000 0.526 385 S N 0.774 116.639 115.700 0.276 0.000 2.629 385 S HA 0.356 4.828 4.470 0.003 0.000 0.302 385 S C 0.321 175.066 174.600 0.242 0.000 1.244 385 S CA -0.015 58.322 58.200 0.229 0.000 1.098 385 S CB 0.383 63.697 63.200 0.189 0.000 0.858 385 S HN 0.367 nan 8.310 nan 0.000 0.502 386 A N 3.556 126.454 122.820 0.130 0.000 2.522 386 A HA 0.600 4.922 4.320 0.003 0.000 0.291 386 A C -0.567 176.968 177.584 -0.082 0.000 1.039 386 A CA -0.999 50.961 52.037 -0.129 0.000 0.643 386 A CB 0.549 19.092 19.000 -0.762 0.000 1.310 386 A HN 0.486 nan 8.150 nan 0.000 0.436 387 T N 1.364 115.784 114.554 -0.224 0.000 2.806 387 T HA 0.585 4.937 4.350 0.003 0.000 0.290 387 T C -1.259 173.141 174.700 -0.499 0.000 0.966 387 T CA 0.548 62.496 62.100 -0.254 0.000 1.060 387 T CB 0.016 68.711 68.868 -0.289 0.000 0.927 387 T HN 0.344 nan 8.240 nan 0.000 0.485 388 Y N 2.079 122.171 120.300 -0.347 0.000 2.341 388 Y HA 0.543 5.095 4.550 0.003 0.000 0.338 388 Y C -0.441 175.320 175.900 -0.231 0.000 0.965 388 Y CA -1.307 56.719 58.100 -0.124 0.000 1.108 388 Y CB 0.995 39.522 38.460 0.112 0.000 1.180 388 Y HN 0.564 nan 8.280 nan 0.000 0.458 389 F N 2.051 122.148 119.950 0.244 0.000 2.458 389 F HA 0.458 4.986 4.527 0.003 0.000 0.336 389 F C -0.045 175.662 175.800 -0.155 0.000 1.114 389 F CA -0.863 57.177 58.000 0.066 0.000 0.987 389 F CB 1.148 40.185 39.000 0.060 0.000 1.130 389 F HN 0.397 nan 8.300 nan 0.000 0.458 390 c N 3.856 122.229 118.600 -0.379 0.000 2.307 390 c HA 0.877 5.449 4.570 0.003 0.000 0.340 390 c C 0.066 173.893 174.090 -0.438 0.000 1.275 390 c CA -0.286 55.522 56.329 -0.870 0.000 1.811 390 c CB -1.157 40.729 42.510 -1.040 0.000 2.372 390 c HN 0.871 nan 8.230 nan 0.000 0.531 391 A N 4.468 126.965 122.820 -0.539 0.000 2.355 391 A HA 0.865 5.187 4.320 0.003 0.000 0.324 391 A C -0.462 176.735 177.584 -0.646 0.000 1.117 391 A CA -0.330 51.259 52.037 -0.747 0.000 0.785 391 A CB 1.163 19.552 19.000 -1.019 0.000 1.254 391 A HN 1.603 nan 8.150 nan 0.000 0.453 392 A N 2.303 124.640 122.820 -0.807 0.000 2.267 392 A HA 0.665 4.987 4.320 0.003 0.000 0.315 392 A C -0.521 176.393 177.584 -1.115 0.000 1.297 392 A CA -0.261 51.029 52.037 -1.245 0.000 0.865 392 A CB -0.128 17.843 19.000 -1.716 0.000 1.165 392 A HN 0.701 nan 8.150 nan 0.000 0.513 393 I N 1.783 121.827 120.570 -0.878 0.000 2.428 393 I HA 0.243 4.414 4.170 0.003 0.000 0.296 393 I C -0.332 175.697 176.117 -0.147 0.000 0.985 393 I CA -0.298 60.774 61.300 -0.380 0.000 1.260 393 I CB 1.740 39.665 38.000 -0.124 0.000 1.389 393 I HN 0.557 nan 8.210 nan 0.000 0.484 394 D N 3.977 124.418 120.400 0.068 0.000 2.473 394 D HA 0.126 4.768 4.640 0.003 0.000 0.226 394 D C 1.091 177.366 176.300 -0.042 0.000 1.089 394 D CA -0.335 53.708 54.000 0.071 0.000 0.883 394 D CB 1.104 41.967 40.800 0.105 0.000 1.029 394 D HN 0.649 nan 8.370 nan 0.000 0.517 395 T N 1.200 115.690 114.554 -0.106 0.000 2.915 395 T HA -0.156 4.195 4.350 0.003 0.000 0.269 395 T C 1.256 175.869 174.700 -0.146 0.000 1.071 395 T CA 0.983 62.956 62.100 -0.212 0.000 1.132 395 T CB -0.104 68.635 68.868 -0.215 0.000 0.878 395 T HN 0.272 nan 8.240 nan 0.000 0.479 396 N N 2.643 121.327 118.700 -0.026 0.000 2.207 396 N HA 0.240 4.982 4.740 0.003 0.000 0.182 396 N C 1.926 177.520 175.510 0.140 0.000 1.020 396 N CA 0.944 54.025 53.050 0.052 0.000 0.858 396 N CB -0.464 38.041 38.487 0.030 0.000 0.991 396 N HN 0.522 nan 8.380 nan 0.000 0.427 397 A N -0.297 122.586 122.820 0.104 0.000 2.238 397 A HA 0.105 4.426 4.320 0.003 0.000 0.208 397 A C -0.358 177.373 177.584 0.245 0.000 1.177 397 A CA -0.301 51.815 52.037 0.131 0.000 0.804 397 A CB -0.966 18.078 19.000 0.074 0.000 0.823 397 A HN 0.395 nan 8.150 nan 0.000 0.482 398 Y N -0.820 119.507 120.300 0.045 0.000 3.001 398 Y HA -0.268 4.284 4.550 0.002 0.000 0.207 398 Y C 0.506 176.506 175.900 0.166 0.000 1.231 398 Y CA 0.891 59.056 58.100 0.110 0.000 1.024 398 Y CB -1.527 37.004 38.460 0.118 0.000 1.267 398 Y HN 0.342 nan 8.280 nan 0.000 0.501 399 K N -0.046 120.450 120.400 0.161 0.000 2.166 399 K HA 0.832 5.154 4.320 0.003 0.000 0.245 399 K C -0.784 175.835 176.600 0.031 0.000 0.967 399 K CA -0.837 55.536 56.287 0.144 0.000 0.863 399 K CB 1.969 34.595 32.500 0.209 0.000 1.107 399 K HN -0.046 nan 8.250 nan 0.000 0.436 400 V N 2.995 122.892 119.914 -0.027 0.000 2.577 400 V HA 0.344 4.465 4.120 0.003 0.000 0.294 400 V C -1.232 174.750 176.094 -0.188 0.000 1.052 400 V CA -0.928 61.251 62.300 -0.202 0.000 0.891 400 V CB 1.161 32.842 31.823 -0.236 0.000 1.017 400 V HN 0.546 nan 8.190 nan 0.000 0.436 401 I N 4.274 124.647 120.570 -0.327 0.000 2.362 401 I HA 0.523 4.695 4.170 0.003 0.000 0.289 401 I C -0.395 175.509 176.117 -0.356 0.000 0.994 401 I CA -1.116 60.069 61.300 -0.192 0.000 1.158 401 I CB 1.041 38.986 38.000 -0.093 0.000 1.315 401 I HN 0.393 nan 8.210 nan 0.000 0.451 402 F N 3.453 123.338 119.950 -0.109 0.000 2.404 402 F HA 0.571 5.100 4.527 0.003 0.000 0.345 402 F C 1.424 177.197 175.800 -0.045 0.000 1.110 402 F CA 0.015 57.936 58.000 -0.131 0.000 1.130 402 F CB 1.386 40.257 39.000 -0.215 0.000 1.129 402 F HN 0.588 nan 8.300 nan 0.000 0.500 403 G N 2.476 111.347 108.800 0.117 0.000 2.699 403 G HA2 0.031 3.993 3.960 0.003 0.000 0.246 403 G HA3 0.031 3.993 3.960 0.003 0.000 0.246 403 G C 0.626 175.683 174.900 0.262 0.000 1.219 403 G CA -0.449 44.733 45.100 0.137 0.000 0.866 403 G HN 0.764 nan 8.290 nan 0.000 0.572 404 K N -0.606 119.908 120.400 0.191 0.000 2.432 404 K HA 0.267 4.589 4.320 0.003 0.000 0.196 404 K C 1.033 177.737 176.600 0.174 0.000 1.038 404 K CA 0.950 57.358 56.287 0.202 0.000 0.986 404 K CB -0.188 32.387 32.500 0.124 0.000 0.782 404 K HN 1.161 nan 8.250 nan 0.000 0.485 405 G N -0.221 108.603 108.800 0.040 0.000 2.911 405 G HA2 -0.155 3.807 3.960 0.003 0.000 0.686 405 G HA3 -0.155 3.807 3.960 0.003 0.000 0.686 405 G C -0.729 174.076 174.900 -0.157 0.000 1.136 405 G CA -0.754 44.114 45.100 -0.387 0.000 0.764 405 G HN 0.013 nan 8.290 nan 0.000 0.626 406 T N 2.770 117.253 114.554 -0.118 0.000 2.770 406 T HA 0.430 4.782 4.350 0.003 0.000 0.283 406 T C 0.262 174.994 174.700 0.053 0.000 0.988 406 T CA -0.371 61.741 62.100 0.020 0.000 0.957 406 T CB 0.858 69.773 68.868 0.078 0.000 0.930 406 T HN 0.687 nan 8.240 nan 0.000 0.443 407 H N 4.510 123.565 119.070 -0.025 0.000 2.878 407 H HA 0.312 4.869 4.556 0.003 0.000 0.290 407 H C -0.896 174.468 175.328 0.060 0.000 1.065 407 H CA -0.699 55.350 56.048 0.002 0.000 1.477 407 H CB 0.484 30.238 29.762 -0.013 0.000 1.484 407 H HN 0.301 nan 8.280 nan 0.000 0.504 408 L N 7.067 128.162 121.223 -0.214 0.000 2.272 408 L HA 0.214 4.556 4.340 0.003 0.000 0.289 408 L C -1.005 175.678 176.870 -0.311 0.000 1.032 408 L CA -0.417 54.293 54.840 -0.216 0.000 0.810 408 L CB 0.899 42.947 42.059 -0.018 0.000 1.205 408 L HN 0.737 nan 8.230 nan 0.000 0.422 409 H N 4.582 123.410 119.070 -0.404 0.000 2.587 409 H HA 0.567 5.124 4.556 0.003 0.000 0.325 409 H C -1.464 173.778 175.328 -0.144 0.000 1.012 409 H CA -0.994 54.913 56.048 -0.236 0.000 1.213 409 H CB 1.479 31.129 29.762 -0.187 0.000 1.431 409 H HN 0.480 nan 8.280 nan 0.000 0.492 410 V N 7.815 127.724 119.914 -0.009 0.000 2.311 410 V HA 0.149 4.271 4.120 0.003 0.000 0.275 410 V C 0.422 176.331 176.094 -0.308 0.000 1.022 410 V CA -0.654 61.545 62.300 -0.168 0.000 0.830 410 V CB 0.839 32.604 31.823 -0.097 0.000 1.012 410 V HN 0.641 nan 8.190 nan 0.000 0.452 411 L N 7.548 128.421 121.223 -0.583 0.000 2.473 411 L HA 0.292 4.634 4.340 0.003 0.000 0.268 411 L C -1.650 174.524 176.870 -1.160 0.000 1.215 411 L CA -1.325 52.988 54.840 -0.877 0.000 0.823 411 L CB 0.237 41.654 42.059 -1.069 0.000 1.099 411 L HN 0.383 nan 8.230 nan 0.000 0.483 412 P HA 0.000 nan 4.420 nan 0.000 0.216 412 P CA 0.000 62.739 63.100 -0.601 0.000 0.800 412 P CB 0.000 31.502 31.700 -0.330 0.000 0.726