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_E DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLILELA TPSQTSVYFc ASGDXXXXXX DATA SEQUENCE XRLFFGHGTK LSVLGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX 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 0.000 177.576 177.584 -0.013 0.000 1.274 3 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 3 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 4 V N 3.285 123.237 119.914 0.063 0.000 2.357 4 V HA 0.528 4.650 4.120 0.002 0.000 0.281 4 V C -0.013 176.143 176.094 0.103 0.000 1.015 4 V CA 0.114 62.448 62.300 0.057 0.000 0.827 4 V CB 0.839 32.699 31.823 0.061 0.000 1.018 4 V HN 0.687 nan 8.190 nan 0.000 0.432 5 T N 2.164 116.793 114.554 0.125 0.000 2.875 5 T HA 0.706 5.057 4.350 0.002 0.000 0.284 5 T C -0.324 174.453 174.700 0.128 0.000 0.995 5 T CA -0.698 61.572 62.100 0.284 0.000 1.060 5 T CB 1.702 70.699 68.868 0.214 0.000 0.967 5 T HN 0.594 nan 8.240 nan 0.000 0.476 6 Q N 1.051 120.908 119.800 0.095 0.000 2.194 6 Q HA 0.748 5.089 4.340 0.002 0.000 0.245 6 Q C -0.758 175.398 176.000 0.260 0.000 0.993 6 Q CA -1.146 54.751 55.803 0.157 0.000 0.930 6 Q CB 1.780 30.543 28.738 0.042 0.000 1.238 6 Q HN 0.679 nan 8.270 nan 0.000 0.486 7 S N 0.935 116.760 115.700 0.208 0.000 2.562 7 S HA 0.409 4.880 4.470 0.002 0.000 0.274 7 S C -2.648 172.009 174.600 0.095 0.000 1.160 7 S CA -0.897 57.390 58.200 0.146 0.000 0.933 7 S CB 1.536 64.801 63.200 0.109 0.000 1.100 7 S HN 0.408 nan 8.310 nan 0.000 0.468 8 P HA 0.366 nan 4.420 nan 0.000 0.275 8 P C 0.304 177.668 177.300 0.107 0.000 1.266 8 P CA -0.454 62.690 63.100 0.073 0.000 0.793 8 P CB 0.667 32.389 31.700 0.036 0.000 1.074 9 R N -0.352 120.212 120.500 0.107 0.000 2.100 9 R HA 0.135 4.477 4.340 0.002 0.000 0.220 9 R C 0.239 176.589 176.300 0.083 0.000 1.091 9 R CA 0.879 57.054 56.100 0.126 0.000 0.986 9 R CB -0.673 29.688 30.300 0.102 0.000 0.888 9 R HN 0.561 nan 8.270 nan 0.000 0.444 10 N N 0.362 119.097 118.700 0.057 0.000 2.240 10 N HA 0.276 5.018 4.740 0.002 0.000 0.302 10 N C -1.442 174.086 175.510 0.030 0.000 1.106 10 N CA -0.603 52.472 53.050 0.043 0.000 0.778 10 N CB 2.179 40.688 38.487 0.036 0.000 1.431 10 N HN -0.228 nan 8.380 nan 0.000 0.479 11 K N 0.787 121.202 120.400 0.026 0.000 2.575 11 K HA 0.530 4.851 4.320 0.002 0.000 0.255 11 K C -2.283 174.324 176.600 0.011 0.000 0.953 11 K CA -0.608 55.686 56.287 0.011 0.000 0.840 11 K CB 1.387 33.883 32.500 -0.006 0.000 1.303 11 K HN 0.269 nan 8.250 nan 0.000 0.438 12 V N 3.558 123.475 119.914 0.004 0.000 2.555 12 V HA 0.965 5.086 4.120 0.002 0.000 0.302 12 V C -0.955 175.134 176.094 -0.008 0.000 1.038 12 V CA 0.092 62.394 62.300 0.003 0.000 0.887 12 V CB 1.275 33.102 31.823 0.006 0.000 0.991 12 V HN 1.004 nan 8.190 nan 0.000 0.434 13 A N 5.233 128.047 122.820 -0.011 0.000 2.486 13 A HA 0.933 5.254 4.320 0.002 0.000 0.289 13 A C -1.108 176.465 177.584 -0.018 0.000 1.176 13 A CA -0.632 51.392 52.037 -0.021 0.000 0.757 13 A CB 2.019 20.998 19.000 -0.036 0.000 1.337 13 A HN 0.889 nan 8.150 nan 0.000 0.423 14 V N 0.313 120.214 119.914 -0.022 0.000 2.630 14 V HA 0.405 4.526 4.120 0.002 0.000 0.305 14 V C 0.569 176.648 176.094 -0.025 0.000 1.046 14 V CA -0.545 61.743 62.300 -0.020 0.000 0.934 14 V CB 1.577 33.390 31.823 -0.017 0.000 1.003 14 V HN 0.940 nan 8.190 nan 0.000 0.451 15 T N 3.376 117.916 114.554 -0.023 0.000 2.777 15 T HA 0.248 4.600 4.350 0.002 0.000 0.273 15 T C 1.210 175.890 174.700 -0.033 0.000 1.016 15 T CA 1.574 63.657 62.100 -0.028 0.000 1.156 15 T CB -0.245 68.609 68.868 -0.023 0.000 1.019 15 T HN 1.610 nan 8.240 nan 0.000 0.503 16 G N 2.610 111.384 108.800 -0.043 0.000 2.159 16 G HA2 -0.162 3.799 3.960 0.002 0.000 0.256 16 G HA3 -0.162 3.799 3.960 0.002 0.000 0.256 16 G C 0.512 175.384 174.900 -0.046 0.000 0.977 16 G CA -0.019 45.054 45.100 -0.046 0.000 0.652 16 G HN 1.157 nan 8.290 nan 0.000 0.531 17 G N -0.449 108.323 108.800 -0.047 0.000 2.667 17 G HA2 0.499 4.460 3.960 0.002 0.000 0.250 17 G HA3 0.499 4.460 3.960 0.002 0.000 0.250 17 G C 0.005 174.866 174.900 -0.064 0.000 1.212 17 G CA 0.392 45.463 45.100 -0.049 0.000 0.874 17 G HN 0.798 nan 8.290 nan 0.000 0.561 18 K N -0.341 120.021 120.400 -0.064 0.000 2.358 18 K HA 0.542 4.863 4.320 0.002 0.000 0.260 18 K C -0.957 175.592 176.600 -0.084 0.000 0.956 18 K CA -0.505 55.736 56.287 -0.075 0.000 0.834 18 K CB 1.594 34.056 32.500 -0.064 0.000 1.102 18 K HN 0.235 nan 8.250 nan 0.000 0.431 19 V N 3.044 122.892 119.914 -0.111 0.000 2.680 19 V HA 0.579 4.701 4.120 0.002 0.000 0.309 19 V C -0.661 175.333 176.094 -0.166 0.000 1.052 19 V CA -0.819 61.402 62.300 -0.132 0.000 0.908 19 V CB 2.227 33.957 31.823 -0.155 0.000 1.001 19 V HN 0.890 nan 8.190 nan 0.000 0.431 20 T N 5.152 119.609 114.554 -0.162 0.000 2.879 20 T HA 0.620 4.972 4.350 0.002 0.000 0.290 20 T C -0.733 173.846 174.700 -0.201 0.000 0.993 20 T CA -0.343 61.646 62.100 -0.185 0.000 0.975 20 T CB 0.998 69.792 68.868 -0.123 0.000 0.981 20 T HN 0.396 nan 8.240 nan 0.000 0.439 21 L N 2.759 123.792 121.223 -0.318 0.000 2.296 21 L HA 0.596 4.937 4.340 0.002 0.000 0.286 21 L C 0.098 176.920 176.870 -0.079 0.000 1.023 21 L CA -0.776 53.886 54.840 -0.296 0.000 0.812 21 L CB 1.622 43.283 42.059 -0.665 0.000 1.223 21 L HN 0.565 nan 8.230 nan 0.000 0.421 22 S N 1.602 117.378 115.700 0.127 0.000 2.475 22 S HA 0.419 4.890 4.470 0.002 0.000 0.298 22 S C -0.680 174.128 174.600 0.348 0.000 1.119 22 S CA -0.584 57.745 58.200 0.216 0.000 1.085 22 S CB 1.799 65.068 63.200 0.115 0.000 1.028 22 S HN 0.681 nan 8.310 nan 0.000 0.489 23 c N 4.605 123.403 118.600 0.329 0.000 2.345 23 c HA 0.576 5.148 4.570 0.002 0.000 0.323 23 c C -0.227 173.928 174.090 0.110 0.000 1.276 23 c CA -0.772 55.642 56.329 0.141 0.000 1.543 23 c CB -0.140 42.328 42.510 -0.070 0.000 2.211 23 c HN 0.950 nan 8.230 nan 0.000 0.493 24 N N 4.355 123.101 118.700 0.077 0.000 2.405 24 N HA 0.387 5.128 4.740 0.002 0.000 0.299 24 N C -1.456 174.072 175.510 0.029 0.000 1.075 24 N CA -0.037 53.048 53.050 0.058 0.000 0.884 24 N CB 1.871 40.393 38.487 0.058 0.000 1.194 24 N HN 0.893 nan 8.380 nan 0.000 0.491 25 Q N 1.733 121.538 119.800 0.008 0.000 2.305 25 Q HA 0.215 4.557 4.340 0.002 0.000 0.271 25 Q C -0.582 175.381 176.000 -0.062 0.000 1.046 25 Q CA -0.478 55.309 55.803 -0.026 0.000 0.798 25 Q CB 1.188 29.914 28.738 -0.020 0.000 1.286 25 Q HN 0.758 nan 8.270 nan 0.000 0.435 26 T N 0.330 114.826 114.554 -0.096 0.000 3.223 26 T HA 0.241 4.593 4.350 0.002 0.000 0.259 26 T C 0.201 174.772 174.700 -0.215 0.000 1.015 26 T CA -0.259 61.769 62.100 -0.121 0.000 0.908 26 T CB -0.063 68.756 68.868 -0.081 0.000 1.054 26 T HN 0.455 nan 8.240 nan 0.000 0.567 27 N N 2.092 120.582 118.700 -0.349 0.000 2.280 27 N HA 0.086 4.827 4.740 0.002 0.000 0.192 27 N C 0.417 175.616 175.510 -0.520 0.000 1.109 27 N CA 0.029 52.713 53.050 -0.609 0.000 0.855 27 N CB -0.156 37.578 38.487 -1.255 0.000 0.974 27 N HN 0.478 nan 8.380 nan 0.000 0.482 28 N N 1.062 119.591 118.700 -0.285 0.000 2.738 28 N HA -0.221 4.521 4.740 0.002 0.000 0.249 28 N C -1.105 174.377 175.510 -0.046 0.000 1.047 28 N CA 0.598 53.570 53.050 -0.131 0.000 0.707 28 N CB -1.875 36.560 38.487 -0.087 0.000 0.937 28 N HN 0.512 nan 8.380 nan 0.000 0.545 29 H N -0.753 118.291 119.070 -0.044 0.000 2.482 29 H HA 0.303 4.861 4.556 0.002 0.000 0.344 29 H C 0.954 176.266 175.328 -0.026 0.000 1.151 29 H CA -1.090 54.943 56.048 -0.025 0.000 1.300 29 H CB 0.967 30.721 29.762 -0.014 0.000 1.494 29 H HN 0.181 nan 8.280 nan 0.000 0.542 30 N N 0.661 119.432 118.700 0.119 0.000 2.368 30 N HA -0.044 4.697 4.740 0.002 0.000 0.178 30 N C -0.391 175.112 175.510 -0.011 0.000 1.021 30 N CA 0.565 53.641 53.050 0.042 0.000 0.875 30 N CB 0.254 38.767 38.487 0.043 0.000 1.020 30 N HN 0.551 nan 8.380 nan 0.000 0.433 31 N N 1.081 119.776 118.700 -0.008 0.000 2.455 31 N HA 0.258 5.000 4.740 0.002 0.000 0.280 31 N C -0.289 175.089 175.510 -0.220 0.000 1.055 31 N CA 0.170 53.130 53.050 -0.150 0.000 0.961 31 N CB 1.853 40.304 38.487 -0.060 0.000 1.121 31 N HN 0.082 nan 8.380 nan 0.000 0.476 32 M N 1.599 120.876 119.600 -0.539 0.000 2.716 32 M HA 0.509 4.991 4.480 0.002 0.000 0.307 32 M C -1.415 174.446 176.300 -0.731 0.000 1.223 32 M CA -0.729 54.272 55.300 -0.498 0.000 0.871 32 M CB 1.871 34.177 32.600 -0.490 0.000 1.739 32 M HN 0.394 nan 8.290 nan 0.000 0.475 33 Y N -1.041 119.213 120.300 -0.077 0.000 2.552 33 Y HA 0.424 4.975 4.550 0.002 0.000 0.337 33 Y C -1.715 174.229 175.900 0.073 0.000 1.094 33 Y CA -0.907 57.235 58.100 0.070 0.000 1.028 33 Y CB 1.420 39.846 38.460 -0.057 0.000 1.321 33 Y HN 0.666 nan 8.280 nan 0.000 0.456 34 W N 2.649 124.107 121.300 0.264 0.000 2.683 34 W HA 0.672 5.333 4.660 0.002 0.000 0.329 34 W C -1.412 175.029 176.519 -0.130 0.000 1.037 34 W CA -0.565 56.852 57.345 0.120 0.000 1.232 34 W CB 1.411 30.879 29.460 0.013 0.000 1.390 34 W HN 0.424 nan 8.180 nan 0.000 0.465 35 Y N 1.829 122.390 120.300 0.435 0.000 2.630 35 Y HA 0.652 5.203 4.550 0.002 0.000 0.337 35 Y C 0.171 176.196 175.900 0.207 0.000 1.051 35 Y CA -1.499 56.735 58.100 0.223 0.000 1.121 35 Y CB 1.921 40.461 38.460 0.133 0.000 1.299 35 Y HN 0.306 nan 8.280 nan 0.000 0.498 36 R N 0.753 121.352 120.500 0.166 0.000 2.750 36 R HA 0.599 4.941 4.340 0.002 0.000 0.281 36 R C -1.618 174.680 176.300 -0.002 0.000 0.972 36 R CA -1.133 54.869 56.100 -0.164 0.000 0.912 36 R CB 2.161 32.182 30.300 -0.465 0.000 1.187 36 R HN 0.682 nan 8.270 nan 0.000 0.464 37 Q N 1.937 121.741 119.800 0.007 0.000 2.333 37 Q HA 0.277 4.618 4.340 0.002 0.000 0.268 37 Q C -1.481 174.543 176.000 0.039 0.000 1.007 37 Q CA -0.622 55.226 55.803 0.074 0.000 0.810 37 Q CB 1.745 30.596 28.738 0.189 0.000 1.264 37 Q HN 0.670 nan 8.270 nan 0.000 0.452 38 D N 3.079 123.523 120.400 0.072 0.000 2.780 38 D HA 0.174 4.815 4.640 0.002 0.000 0.242 38 D C -0.536 175.839 176.300 0.124 0.000 1.135 38 D CA -0.441 53.614 54.000 0.091 0.000 0.859 38 D CB 1.962 42.823 40.800 0.101 0.000 1.530 38 D HN 0.667 nan 8.370 nan 0.000 0.493 39 T N -1.684 112.916 114.554 0.076 0.000 2.908 39 T HA 0.357 4.709 4.350 0.002 0.000 0.301 39 T C 1.342 176.055 174.700 0.023 0.000 1.019 39 T CA 0.396 62.516 62.100 0.034 0.000 1.152 39 T CB 1.027 69.894 68.868 -0.001 0.000 0.966 39 T HN 0.753 nan 8.240 nan 0.000 0.540 40 G N 2.186 110.970 108.800 -0.026 0.000 2.205 40 G HA2 -0.305 3.656 3.960 0.002 0.000 0.261 40 G HA3 -0.305 3.656 3.960 0.002 0.000 0.261 40 G C 0.471 175.225 174.900 -0.243 0.000 0.980 40 G CA 0.762 45.786 45.100 -0.128 0.000 0.632 40 G HN 0.921 nan 8.290 nan 0.000 0.533 41 H N -0.665 118.431 119.070 0.043 0.000 2.927 41 H HA 0.465 5.022 4.556 0.002 0.000 0.255 41 H C 1.744 177.119 175.328 0.079 0.000 0.974 41 H CA 1.240 57.322 56.048 0.055 0.000 1.199 41 H CB 1.025 30.814 29.762 0.045 0.000 1.447 41 H HN 1.359 nan 8.280 nan 0.000 0.467 42 G N 0.788 109.705 108.800 0.196 0.000 2.632 42 G HA2 -0.274 3.687 3.960 0.002 0.000 0.224 42 G HA3 -0.274 3.687 3.960 0.002 0.000 0.224 42 G C -0.773 174.198 174.900 0.118 0.000 1.341 42 G CA -0.392 44.843 45.100 0.224 0.000 0.880 42 G HN 0.164 nan 8.290 nan 0.000 0.566 43 L N 0.916 122.113 121.223 -0.044 0.000 2.278 43 L HA 0.539 4.880 4.340 0.002 0.000 0.287 43 L C 1.150 178.081 176.870 0.102 0.000 1.072 43 L CA -0.298 54.459 54.840 -0.138 0.000 0.819 43 L CB 0.913 42.535 42.059 -0.727 0.000 1.176 43 L HN 0.467 nan 8.230 nan 0.000 0.435 44 R N 2.717 123.322 120.500 0.174 0.000 2.532 44 R HA 0.494 4.835 4.340 0.002 0.000 0.295 44 R C -0.908 175.473 176.300 0.135 0.000 0.968 44 R CA -1.100 55.093 56.100 0.155 0.000 0.916 44 R CB 1.968 32.296 30.300 0.047 0.000 1.124 44 R HN 0.323 nan 8.270 nan 0.000 0.463 45 L N 4.337 125.562 121.223 0.004 0.000 2.278 45 L HA 0.216 4.557 4.340 0.002 0.000 0.287 45 L C 0.460 177.231 176.870 -0.165 0.000 1.072 45 L CA 0.532 55.207 54.840 -0.275 0.000 0.819 45 L CB 0.544 42.476 42.059 -0.211 0.000 1.176 45 L HN 0.725 nan 8.230 nan 0.000 0.435 46 I N 3.700 124.145 120.570 -0.209 0.000 2.260 46 I HA 0.047 4.218 4.170 0.002 0.000 0.237 46 I C 0.314 176.178 176.117 -0.422 0.000 1.075 46 I CA 0.353 61.468 61.300 -0.307 0.000 1.376 46 I CB -0.050 37.694 38.000 -0.427 0.000 1.107 46 I HN 0.530 nan 8.210 nan 0.000 0.420 47 H N -1.506 117.617 119.070 0.088 0.000 2.980 47 H HA 0.481 5.038 4.556 0.002 0.000 0.367 47 H C -1.478 174.082 175.328 0.387 0.000 1.206 47 H CA -0.647 55.512 56.048 0.184 0.000 1.126 47 H CB 2.154 31.999 29.762 0.139 0.000 1.838 47 H HN 0.090 nan 8.280 nan 0.000 0.552 48 Y N -1.413 119.043 120.300 0.260 0.000 2.900 48 Y HA 0.636 5.187 4.550 0.002 0.000 0.318 48 Y C -1.013 174.633 175.900 -0.424 0.000 1.457 48 Y CA -0.944 57.071 58.100 -0.141 0.000 1.082 48 Y CB 1.508 39.715 38.460 -0.423 0.000 1.419 48 Y HN 0.540 nan 8.280 nan 0.000 0.459 49 S N -0.911 114.342 115.700 -0.746 0.000 2.548 49 S HA 0.371 4.842 4.470 0.002 0.000 0.278 49 S C -1.553 172.718 174.600 -0.549 0.000 1.150 49 S CA -0.676 57.092 58.200 -0.721 0.000 0.907 49 S CB 0.474 63.174 63.200 -0.833 0.000 1.108 49 S HN 0.766 nan 8.310 nan 0.000 0.459 50 Y N 2.803 122.970 120.300 -0.222 0.000 2.500 50 Y HA 0.460 5.011 4.550 0.002 0.000 0.270 50 Y C 1.589 177.412 175.900 -0.128 0.000 1.134 50 Y CA 0.347 58.365 58.100 -0.136 0.000 1.293 50 Y CB 0.826 39.248 38.460 -0.064 0.000 1.063 50 Y HN 0.919 nan 8.280 nan 0.000 0.534 51 G N -0.750 108.037 108.800 -0.021 0.000 2.495 51 G HA2 0.506 4.467 3.960 0.002 0.000 0.294 51 G HA3 0.506 4.467 3.960 0.002 0.000 0.294 51 G C -1.497 173.369 174.900 -0.056 0.000 1.397 51 G CA -0.612 44.468 45.100 -0.033 0.000 0.790 51 G HN 0.113 nan 8.290 nan 0.000 0.486 52 A N -0.972 121.827 122.820 -0.035 0.000 2.587 52 A HA 0.521 4.842 4.320 0.002 0.000 0.235 52 A C 1.731 179.307 177.584 -0.012 0.000 1.044 52 A CA 1.942 53.968 52.037 -0.019 0.000 0.754 52 A CB -0.349 18.647 19.000 -0.007 0.000 0.968 52 A HN 2.863 nan 8.150 nan 0.000 0.509 53 G N 0.860 109.657 108.800 -0.005 0.000 2.217 53 G HA2 -0.075 3.886 3.960 0.002 0.000 0.246 53 G HA3 -0.075 3.886 3.960 0.002 0.000 0.246 53 G C 0.408 175.301 174.900 -0.011 0.000 0.990 53 G CA 0.833 45.930 45.100 -0.004 0.000 0.627 53 G HN 2.443 nan 8.290 nan 0.000 0.522 54 S N -0.928 114.756 115.700 -0.025 0.000 2.618 54 S HA 0.892 5.364 4.470 0.002 0.000 0.277 54 S C -0.615 173.933 174.600 -0.086 0.000 1.138 54 S CA 0.537 58.712 58.200 -0.042 0.000 0.844 54 S CB 2.588 65.769 63.200 -0.031 0.000 1.127 54 S HN 1.795 nan 8.310 nan 0.000 0.474 55 T N -1.107 113.383 114.554 -0.107 0.000 2.900 55 T HA 0.770 5.121 4.350 0.002 0.000 0.303 55 T C -1.784 172.768 174.700 -0.247 0.000 1.142 55 T CA -0.770 61.237 62.100 -0.155 0.000 1.007 55 T CB 1.948 70.788 68.868 -0.047 0.000 1.156 55 T HN 0.641 nan 8.240 nan 0.000 0.490 56 E N 1.198 121.141 120.200 -0.428 0.000 2.266 56 E HA 0.389 4.740 4.350 0.002 0.000 0.268 56 E C -0.831 175.645 176.600 -0.206 0.000 0.879 56 E CA -0.960 55.150 56.400 -0.482 0.000 0.762 56 E CB 2.450 31.509 29.700 -1.070 0.000 1.199 56 E HN 0.626 nan 8.360 nan 0.000 0.422 57 K N 0.866 121.279 120.400 0.022 0.000 2.401 57 K HA 0.266 4.588 4.320 0.002 0.000 0.278 57 K C 0.702 177.367 176.600 0.108 0.000 1.018 57 K CA 0.140 56.506 56.287 0.132 0.000 0.981 57 K CB 0.703 33.266 32.500 0.105 0.000 0.933 57 K HN 0.624 nan 8.250 nan 0.000 0.477 58 G N 1.396 110.230 108.800 0.057 0.000 3.022 58 G HA2 -0.026 3.936 3.960 0.002 0.000 0.157 58 G HA3 -0.026 3.936 3.960 0.002 0.000 0.157 58 G C 0.148 175.084 174.900 0.060 0.000 1.468 58 G CA -0.185 45.003 45.100 0.147 0.000 1.058 58 G HN 0.571 nan 8.290 nan 0.000 0.581 59 D N -0.219 120.198 120.400 0.029 0.000 2.240 59 D HA 0.011 4.653 4.640 0.002 0.000 0.206 59 D C 1.212 177.520 176.300 0.013 0.000 0.963 59 D CA 0.862 54.886 54.000 0.039 0.000 0.863 59 D CB 0.335 41.170 40.800 0.058 0.000 0.973 59 D HN 0.356 nan 8.370 nan 0.000 0.501 60 I N -2.370 118.182 120.570 -0.029 0.000 2.948 60 I HA 0.283 4.454 4.170 0.002 0.000 0.308 60 I C -2.297 173.801 176.117 -0.032 0.000 1.478 60 I CA -1.504 59.789 61.300 -0.011 0.000 0.843 60 I CB 1.870 39.870 38.000 0.001 0.000 2.100 60 I HN -0.342 nan 8.210 nan 0.000 0.625 61 P HA -0.027 nan 4.420 nan 0.000 0.223 61 P C -0.120 177.266 177.300 0.143 0.000 1.151 61 P CA 0.729 63.742 63.100 -0.144 0.000 0.787 61 P CB 0.028 31.674 31.700 -0.091 0.000 0.788 62 D N 0.660 121.135 120.400 0.124 0.000 2.488 62 D HA 0.337 4.979 4.640 0.002 0.000 0.238 62 D C 1.375 177.680 176.300 0.008 0.000 1.138 62 D CA 1.522 55.572 54.000 0.082 0.000 0.873 62 D CB -0.191 40.631 40.800 0.036 0.000 1.183 62 D HN 0.230 nan 8.370 nan 0.000 0.458 66 K N 1.404 121.880 120.400 0.126 0.000 2.306 66 K HA 0.997 5.318 4.320 0.002 0.000 0.236 66 K C -1.036 175.409 176.600 -0.259 0.000 1.013 66 K CA -1.208 55.021 56.287 -0.097 0.000 0.857 66 K CB 2.531 34.968 32.500 -0.104 0.000 1.214 66 K HN 0.643 nan 8.250 nan 0.000 0.449 67 A N 0.259 122.816 122.820 -0.439 0.000 2.556 67 A HA 0.694 5.016 4.320 0.002 0.000 0.294 67 A C -1.436 176.030 177.584 -0.198 0.000 1.091 67 A CA -0.649 51.160 52.037 -0.381 0.000 0.704 67 A CB 2.009 20.754 19.000 -0.426 0.000 1.300 67 A HN 0.429 nan 8.150 nan 0.000 0.406 68 S N -0.361 115.270 115.700 -0.115 0.000 2.677 68 S HA 0.565 5.036 4.470 0.002 0.000 0.283 68 S C -0.951 173.776 174.600 0.212 0.000 1.159 68 S CA -0.504 57.710 58.200 0.023 0.000 1.001 68 S CB 1.062 64.243 63.200 -0.031 0.000 1.032 68 S HN 0.819 nan 8.310 nan 0.000 0.487 69 R N 5.613 126.256 120.500 0.238 0.000 2.937 69 R HA 0.448 4.789 4.340 0.002 0.000 0.264 69 R C -1.861 174.495 176.300 0.093 0.000 1.334 69 R CA -2.071 54.163 56.100 0.223 0.000 1.516 69 R CB 0.534 30.881 30.300 0.078 0.000 1.187 69 R HN 0.451 nan 8.270 nan 0.000 0.609 70 P HA 0.008 nan 4.420 nan 0.000 0.233 70 P C -0.821 176.499 177.300 0.033 0.000 1.167 70 P CA 0.559 63.685 63.100 0.044 0.000 0.770 70 P CB 0.436 32.158 31.700 0.036 0.000 0.837 71 S N -2.597 113.127 115.700 0.039 0.000 2.588 71 S HA 0.272 4.743 4.470 0.002 0.000 0.269 71 S C 0.804 175.414 174.600 0.015 0.000 1.157 71 S CA -0.659 57.554 58.200 0.022 0.000 0.824 71 S CB 1.776 64.990 63.200 0.022 0.000 1.126 71 S HN -0.188 nan 8.310 nan 0.000 0.464 72 Q N 0.937 120.738 119.800 0.001 0.000 2.118 72 Q HA -0.244 4.097 4.340 0.002 0.000 0.211 72 Q C 1.298 177.296 176.000 -0.004 0.000 0.998 72 Q CA 2.890 58.688 55.803 -0.008 0.000 0.872 72 Q CB -0.442 28.290 28.738 -0.010 0.000 0.925 72 Q HN 0.824 nan 8.270 nan 0.000 0.414 73 E N -0.041 120.163 120.200 0.006 0.000 2.216 73 E HA 0.055 4.406 4.350 0.002 0.000 0.192 73 E C -0.182 176.445 176.600 0.046 0.000 0.988 73 E CA 0.621 57.028 56.400 0.012 0.000 0.834 73 E CB 0.151 29.857 29.700 0.010 0.000 0.772 73 E HN 0.259 nan 8.360 nan 0.000 0.479 74 N N 0.037 118.783 118.700 0.077 0.000 2.321 74 N HA 0.335 5.076 4.740 0.002 0.000 0.299 74 N C -1.568 174.086 175.510 0.241 0.000 1.048 74 N CA -0.508 52.619 53.050 0.129 0.000 0.836 74 N CB 1.559 40.104 38.487 0.098 0.000 1.269 74 N HN -0.070 nan 8.380 nan 0.000 0.486 75 F N 1.565 121.561 119.950 0.078 0.000 2.617 75 F HA 0.343 4.871 4.527 0.002 0.000 0.325 75 F C -0.435 175.570 175.800 0.340 0.000 1.179 75 F CA -0.962 57.120 58.000 0.137 0.000 0.965 75 F CB 0.945 39.980 39.000 0.058 0.000 1.232 75 F HN 0.358 nan 8.300 nan 0.000 0.461 76 S N 6.203 121.894 115.700 -0.015 0.000 2.578 76 S HA 0.874 5.346 4.470 0.002 0.000 0.301 76 S C -1.707 172.656 174.600 -0.395 0.000 1.091 76 S CA -0.671 57.481 58.200 -0.080 0.000 1.032 76 S CB 2.035 65.208 63.200 -0.045 0.000 1.064 76 S HN 0.792 nan 8.310 nan 0.000 0.508 77 L N 3.011 123.910 121.223 -0.540 0.000 2.381 77 L HA 0.671 5.012 4.340 0.002 0.000 0.274 77 L C -1.576 175.025 176.870 -0.448 0.000 0.988 77 L CA -0.685 53.740 54.840 -0.692 0.000 0.824 77 L CB 1.507 42.778 42.059 -1.314 0.000 1.263 77 L HN 0.717 nan 8.230 nan 0.000 0.410 78 I N 6.325 126.729 120.570 -0.277 0.000 2.389 78 I HA 0.331 4.503 4.170 0.002 0.000 0.288 78 I C -0.897 175.138 176.117 -0.137 0.000 0.999 78 I CA -0.615 60.569 61.300 -0.193 0.000 1.129 78 I CB 1.516 39.428 38.000 -0.148 0.000 1.288 78 I HN 0.473 nan 8.210 nan 0.000 0.444 79 L N 6.112 127.238 121.223 -0.162 0.000 2.371 79 L HA 0.362 4.703 4.340 0.002 0.000 0.262 79 L C 1.378 178.162 176.870 -0.142 0.000 1.054 79 L CA 0.142 54.879 54.840 -0.171 0.000 0.924 79 L CB 0.799 42.740 42.059 -0.196 0.000 1.295 79 L HN 0.534 nan 8.230 nan 0.000 0.441 80 E N 1.626 121.752 120.200 -0.123 0.000 2.077 80 E HA -0.083 4.268 4.350 0.002 0.000 0.193 80 E C 0.125 176.670 176.600 -0.091 0.000 0.989 80 E CA 1.082 57.424 56.400 -0.097 0.000 0.800 80 E CB 0.260 29.911 29.700 -0.082 0.000 0.746 80 E HN 0.223 nan 8.360 nan 0.000 0.452 81 L N 0.536 121.696 121.223 -0.105 0.000 2.457 81 L HA 0.345 4.686 4.340 0.002 0.000 0.252 81 L C -0.823 175.983 176.870 -0.106 0.000 1.132 81 L CA -0.347 54.438 54.840 -0.092 0.000 0.938 81 L CB 0.756 42.768 42.059 -0.079 0.000 1.246 81 L HN -0.101 nan 8.230 nan 0.000 0.476 82 A N 1.932 124.693 122.820 -0.098 0.000 2.498 82 A HA 0.580 4.901 4.320 0.002 0.000 0.239 82 A C 0.307 177.846 177.584 -0.075 0.000 1.068 82 A CA 0.437 52.416 52.037 -0.097 0.000 0.766 82 A CB -0.064 18.888 19.000 -0.080 0.000 1.003 82 A HN 0.654 nan 8.150 nan 0.000 0.497 83 T N 0.605 115.115 114.554 -0.073 0.000 2.921 83 T HA 0.565 4.916 4.350 0.002 0.000 0.297 83 T C -2.268 172.416 174.700 -0.027 0.000 1.013 83 T CA -1.662 60.407 62.100 -0.053 0.000 0.990 83 T CB 1.824 70.650 68.868 -0.069 0.000 1.023 83 T HN 0.267 nan 8.240 nan 0.000 0.447 84 P HA -0.344 nan 4.420 nan 0.000 0.230 84 P C 1.978 179.286 177.300 0.013 0.000 1.150 84 P CA 2.454 65.555 63.100 0.002 0.000 0.933 84 P CB -0.174 31.526 31.700 0.000 0.000 0.785 85 S N -1.116 114.587 115.700 0.004 0.000 2.419 85 S HA -0.239 4.233 4.470 0.002 0.000 0.235 85 S C 1.780 176.407 174.600 0.045 0.000 1.019 85 S CA 1.207 59.416 58.200 0.015 0.000 0.982 85 S CB -1.194 62.005 63.200 -0.001 0.000 0.789 85 S HN 0.340 nan 8.310 nan 0.000 0.490 86 Q N 1.037 120.868 119.800 0.051 0.000 2.444 86 Q HA 0.121 4.462 4.340 0.002 0.000 0.206 86 Q C -0.122 176.004 176.000 0.210 0.000 0.948 86 Q CA 0.233 56.129 55.803 0.155 0.000 0.946 86 Q CB -0.213 28.562 28.738 0.062 0.000 1.027 86 Q HN 0.452 nan 8.270 nan 0.000 0.513 87 T N 1.079 115.700 114.554 0.112 0.000 2.831 87 T HA 0.154 4.505 4.350 0.002 0.000 0.291 87 T C -0.045 174.688 174.700 0.056 0.000 0.981 87 T CA 0.337 62.494 62.100 0.094 0.000 1.174 87 T CB 0.476 69.375 68.868 0.051 0.000 0.929 87 T HN 0.097 nan 8.240 nan 0.000 0.532 88 S N 1.947 117.666 115.700 0.033 0.000 2.660 88 S HA 0.473 4.944 4.470 0.002 0.000 0.264 88 S C -1.690 172.821 174.600 -0.148 0.000 1.131 88 S CA -0.809 57.312 58.200 -0.133 0.000 0.846 88 S CB 0.700 63.654 63.200 -0.411 0.000 1.151 88 S HN 0.439 nan 8.310 nan 0.000 0.486 89 V N 2.480 122.258 119.914 -0.227 0.000 2.417 89 V HA 0.544 4.666 4.120 0.002 0.000 0.291 89 V C -1.457 174.384 176.094 -0.421 0.000 1.024 89 V CA -0.439 61.724 62.300 -0.228 0.000 0.861 89 V CB 0.787 32.534 31.823 -0.127 0.000 0.985 89 V HN 0.752 nan 8.190 nan 0.000 0.436 90 Y N 4.167 124.334 120.300 -0.221 0.000 2.331 90 Y HA 0.670 5.221 4.550 0.002 0.000 0.338 90 Y C -0.301 175.501 175.900 -0.163 0.000 0.992 90 Y CA -0.523 57.561 58.100 -0.027 0.000 1.121 90 Y CB 1.391 39.861 38.460 0.018 0.000 1.184 90 Y HN 0.521 nan 8.280 nan 0.000 0.469 91 F N 2.049 122.287 119.950 0.479 0.000 2.469 91 F HA 0.517 5.045 4.527 0.002 0.000 0.332 91 F C -0.017 175.889 175.800 0.177 0.000 1.103 91 F CA -0.948 57.234 58.000 0.302 0.000 0.979 91 F CB 1.159 40.268 39.000 0.182 0.000 1.137 91 F HN 0.406 nan 8.300 nan 0.000 0.463 92 c N 2.941 121.471 118.600 -0.117 0.000 2.358 92 c HA 0.945 5.516 4.570 0.002 0.000 0.342 92 c C -0.116 173.846 174.090 -0.214 0.000 1.234 92 c CA -0.158 55.815 56.329 -0.593 0.000 1.969 92 c CB -0.300 41.615 42.510 -0.991 0.000 2.346 92 c HN 0.961 nan 8.230 nan 0.000 0.525 93 A N 3.420 126.108 122.820 -0.219 0.000 2.479 93 A HA 0.931 5.252 4.320 0.002 0.000 0.296 93 A C -0.509 177.081 177.584 0.009 0.000 1.121 93 A CA -0.167 51.695 52.037 -0.292 0.000 0.743 93 A CB 1.629 20.151 19.000 -0.797 0.000 1.323 93 A HN 1.628 nan 8.150 nan 0.000 0.415 94 S N -0.324 115.422 115.700 0.077 0.000 2.549 94 S HA 0.929 5.400 4.470 0.002 0.000 0.280 94 S C -0.254 174.452 174.600 0.177 0.000 1.109 94 S CA 0.029 58.352 58.200 0.205 0.000 0.905 94 S CB 1.687 65.028 63.200 0.234 0.000 1.081 94 S HN 2.355 nan 8.310 nan 0.000 0.477 95 G N 0.752 109.569 108.800 0.029 0.000 2.600 95 G HA2 0.591 4.553 3.960 0.002 0.000 0.293 95 G HA3 0.591 4.553 3.960 0.002 0.000 0.293 95 G C -2.171 172.551 174.900 -0.296 0.000 1.408 95 G CA -0.507 44.429 45.100 -0.273 0.000 0.782 95 G HN 0.696 nan 8.290 nan 0.000 0.482 105 L N 1.598 122.822 121.223 0.002 0.000 2.706 105 L HA 0.332 4.674 4.340 0.002 0.000 0.282 105 L C -0.568 176.234 176.870 -0.113 0.000 1.219 105 L CA 1.401 56.212 54.840 -0.048 0.000 0.935 105 L CB -0.380 41.603 42.059 -0.126 0.000 1.204 105 L HN 0.595 nan 8.230 nan 0.000 0.491 106 F N 3.834 123.763 119.950 -0.035 0.000 2.529 106 F HA 0.493 5.021 4.527 0.002 0.000 0.320 106 F C -0.102 175.649 175.800 -0.081 0.000 1.118 106 F CA -0.491 57.561 58.000 0.087 0.000 0.915 106 F CB 1.301 40.388 39.000 0.145 0.000 1.161 106 F HN 0.106 nan 8.300 nan 0.000 0.445 107 F N 0.814 120.845 119.950 0.134 0.000 2.483 107 F HA 0.698 5.227 4.527 0.002 0.000 0.329 107 F C 0.919 176.768 175.800 0.081 0.000 1.064 107 F CA -0.562 57.449 58.000 0.018 0.000 0.986 107 F CB 1.438 40.347 39.000 -0.153 0.000 1.218 107 F HN 0.518 nan 8.300 nan 0.000 0.484 108 G N -0.291 108.640 108.800 0.219 0.000 2.535 108 G HA2 0.136 4.097 3.960 0.002 0.000 0.282 108 G HA3 0.136 4.097 3.960 0.002 0.000 0.282 108 G C 0.533 175.544 174.900 0.184 0.000 1.350 108 G CA -0.336 44.790 45.100 0.043 0.000 1.039 108 G HN 0.836 nan 8.290 nan 0.000 0.509 109 H N -0.915 118.323 119.070 0.279 0.000 2.563 109 H HA 0.304 4.861 4.556 0.002 0.000 0.264 109 H C 1.161 176.659 175.328 0.283 0.000 0.957 109 H CA 0.288 56.501 56.048 0.276 0.000 1.173 109 H CB -0.008 29.857 29.762 0.172 0.000 1.420 109 H HN 1.149 nan 8.280 nan 0.000 0.551 110 G N 0.809 109.608 108.800 -0.002 0.000 2.690 110 G HA2 -0.171 3.790 3.960 0.002 0.000 0.686 110 G HA3 -0.171 3.790 3.960 0.002 0.000 0.686 110 G C -0.925 173.917 174.900 -0.096 0.000 1.277 110 G CA -0.313 44.518 45.100 -0.448 0.000 0.799 110 G HN 0.357 nan 8.290 nan 0.000 0.613 111 T N 1.668 116.152 114.554 -0.117 0.000 2.864 111 T HA 0.481 4.833 4.350 0.002 0.000 0.299 111 T C 0.252 174.983 174.700 0.050 0.000 1.011 111 T CA -0.582 61.548 62.100 0.050 0.000 0.975 111 T CB 1.411 70.352 68.868 0.121 0.000 0.962 111 T HN 0.666 nan 8.240 nan 0.000 0.448 112 K N 2.876 123.305 120.400 0.048 0.000 2.349 112 K HA 0.438 4.759 4.320 0.002 0.000 0.288 112 K C -0.660 175.996 176.600 0.093 0.000 1.058 112 K CA -0.549 55.773 56.287 0.058 0.000 0.953 112 K CB 0.322 32.849 32.500 0.046 0.000 0.997 112 K HN 0.353 nan 8.250 nan 0.000 0.477 113 L N 2.806 124.117 121.223 0.147 0.000 2.341 113 L HA 0.429 4.770 4.340 0.002 0.000 0.278 113 L C -0.964 175.967 176.870 0.102 0.000 1.005 113 L CA 0.092 55.009 54.840 0.129 0.000 0.818 113 L CB 2.039 44.201 42.059 0.171 0.000 1.259 113 L HN 0.476 nan 8.230 nan 0.000 0.418 114 S N 3.933 119.668 115.700 0.058 0.000 2.456 114 S HA 0.675 5.146 4.470 0.002 0.000 0.316 114 S C -0.968 173.648 174.600 0.027 0.000 1.089 114 S CA -0.538 57.687 58.200 0.042 0.000 1.101 114 S CB 0.889 64.106 63.200 0.030 0.000 0.995 114 S HN 0.483 nan 8.310 nan 0.000 0.468 115 V N 6.583 126.513 119.914 0.027 0.000 2.318 115 V HA 0.378 4.499 4.120 0.002 0.000 0.271 115 V C -0.245 175.853 176.094 0.006 0.000 1.030 115 V CA -0.649 61.657 62.300 0.010 0.000 0.844 115 V CB 0.894 32.719 31.823 0.002 0.000 1.015 115 V HN 0.753 nan 8.190 nan 0.000 0.460 116 L N 6.052 127.276 121.223 0.001 0.000 2.334 116 L HA 0.671 5.012 4.340 0.002 0.000 0.286 116 L C 0.746 177.613 176.870 -0.005 0.000 1.108 116 L CA 0.773 55.613 54.840 0.000 0.000 0.875 116 L CB 0.277 42.336 42.059 0.000 0.000 1.246 116 L HN 0.688 nan 8.230 nan 0.000 0.439 303 V N 0.951 120.960 119.914 0.157 0.000 2.569 303 V HA 0.861 4.982 4.120 0.002 0.000 0.301 303 V C -0.285 175.867 176.094 0.097 0.000 1.044 303 V CA -0.535 61.841 62.300 0.126 0.000 0.874 303 V CB 1.703 33.543 31.823 0.028 0.000 1.002 303 V HN 0.810 nan 8.190 nan 0.000 0.424 304 R N 3.221 123.777 120.500 0.094 0.000 2.437 304 R HA 0.775 5.117 4.340 0.002 0.000 0.310 304 R C -0.492 175.845 176.300 0.062 0.000 0.955 304 R CA -0.721 55.424 56.100 0.074 0.000 0.851 304 R CB 1.290 31.631 30.300 0.069 0.000 1.161 304 R HN 0.796 nan 8.270 nan 0.000 0.446 305 Q N 1.042 120.876 119.800 0.056 0.000 2.290 305 Q HA 0.481 4.823 4.340 0.002 0.000 0.259 305 Q C -0.662 175.375 176.000 0.062 0.000 0.941 305 Q CA -0.541 55.301 55.803 0.064 0.000 0.912 305 Q CB 2.056 30.823 28.738 0.049 0.000 1.244 305 Q HN 0.674 nan 8.270 nan 0.000 0.441 306 S N 2.868 118.609 115.700 0.069 0.000 2.537 306 S HA 0.653 5.124 4.470 0.002 0.000 0.301 306 S C -2.404 172.228 174.600 0.055 0.000 1.092 306 S CA -1.726 56.506 58.200 0.053 0.000 1.048 306 S CB 1.084 64.306 63.200 0.037 0.000 1.053 306 S HN 0.391 nan 8.310 nan 0.000 0.501 307 P HA 0.252 nan 4.420 nan 0.000 0.278 307 P C 0.048 177.369 177.300 0.035 0.000 1.258 307 P CA -0.298 62.818 63.100 0.027 0.000 0.811 307 P CB 0.575 32.284 31.700 0.016 0.000 1.063 308 Q N -0.457 119.363 119.800 0.033 0.000 2.135 308 Q HA -0.060 4.281 4.340 0.002 0.000 0.204 308 Q C 0.796 176.830 176.000 0.056 0.000 0.981 308 Q CA 1.419 57.242 55.803 0.034 0.000 0.856 308 Q CB -0.078 28.674 28.738 0.024 0.000 0.902 308 Q HN 0.405 nan 8.270 nan 0.000 0.425 309 S N -0.842 114.897 115.700 0.064 0.000 2.546 309 S HA 0.578 5.049 4.470 0.002 0.000 0.274 309 S C -2.053 172.583 174.600 0.060 0.000 1.121 309 S CA -0.807 57.455 58.200 0.103 0.000 0.887 309 S CB 1.421 64.710 63.200 0.147 0.000 1.094 309 S HN 0.125 nan 8.310 nan 0.000 0.474 310 L N 3.396 124.638 121.223 0.032 0.000 2.470 310 L HA 0.717 5.059 4.340 0.002 0.000 0.268 310 L C -1.010 175.851 176.870 -0.015 0.000 0.964 310 L CA 0.204 55.040 54.840 -0.006 0.000 0.839 310 L CB 2.134 44.167 42.059 -0.045 0.000 1.276 310 L HN 0.692 nan 8.230 nan 0.000 0.403 311 T N 4.692 119.245 114.554 -0.002 0.000 2.786 311 T HA 0.698 5.049 4.350 0.002 0.000 0.283 311 T C -0.637 174.040 174.700 -0.037 0.000 0.992 311 T CA -0.424 61.660 62.100 -0.027 0.000 0.954 311 T CB 1.319 70.186 68.868 -0.003 0.000 0.934 311 T HN 0.594 nan 8.240 nan 0.000 0.440 312 V N 0.492 120.364 119.914 -0.070 0.000 2.864 312 V HA 0.691 4.812 4.120 0.002 0.000 0.314 312 V C -0.586 175.491 176.094 -0.029 0.000 1.073 312 V CA -1.305 60.979 62.300 -0.027 0.000 0.956 312 V CB 2.073 33.865 31.823 -0.051 0.000 1.023 312 V HN 0.914 nan 8.190 nan 0.000 0.435 313 W N 3.445 124.689 121.300 -0.093 0.000 2.261 313 W HA 0.349 5.010 4.660 0.002 0.000 0.323 313 W C 0.729 177.207 176.519 -0.069 0.000 1.243 313 W CA 0.020 57.315 57.345 -0.083 0.000 1.210 313 W CB 1.273 30.693 29.460 -0.066 0.000 1.149 313 W HN 1.042 nan 8.180 nan 0.000 0.562 314 E N 2.655 122.611 120.200 -0.407 0.000 2.568 314 E HA 0.227 4.578 4.350 0.002 0.000 0.262 314 E C 0.810 177.430 176.600 0.034 0.000 0.961 314 E CA 1.053 57.347 56.400 -0.176 0.000 0.945 314 E CB 0.415 29.974 29.700 -0.234 0.000 0.924 314 E HN 0.695 nan 8.360 nan 0.000 0.467 315 G N 2.910 111.712 108.800 0.003 0.000 2.493 315 G HA2 -0.265 3.696 3.960 0.002 0.000 0.206 315 G HA3 -0.265 3.696 3.960 0.002 0.000 0.206 315 G C 0.035 174.937 174.900 0.004 0.000 1.109 315 G CA 0.008 45.125 45.100 0.029 0.000 0.689 315 G HN 0.620 nan 8.290 nan 0.000 0.516 316 E N 1.320 121.526 120.200 0.010 0.000 2.408 316 E HA 0.416 4.768 4.350 0.002 0.000 0.259 316 E C -0.244 176.318 176.600 -0.063 0.000 1.110 316 E CA 0.434 56.825 56.400 -0.016 0.000 0.929 316 E CB 0.494 30.189 29.700 -0.008 0.000 0.971 316 E HN 0.175 nan 8.360 nan 0.000 0.438 317 T N 1.642 116.147 114.554 -0.081 0.000 2.749 317 T HA 0.306 4.657 4.350 0.002 0.000 0.295 317 T C -0.248 174.353 174.700 -0.165 0.000 0.936 317 T CA -0.527 61.501 62.100 -0.119 0.000 1.060 317 T CB 0.800 69.616 68.868 -0.087 0.000 0.904 317 T HN 0.462 nan 8.240 nan 0.000 0.500 318 A N 4.835 127.536 122.820 -0.198 0.000 2.309 318 A HA 0.610 4.931 4.320 0.002 0.000 0.290 318 A C -0.009 177.394 177.584 -0.301 0.000 1.206 318 A CA -0.515 51.387 52.037 -0.225 0.000 0.850 318 A CB -0.179 18.685 19.000 -0.227 0.000 1.118 318 A HN 0.884 nan 8.150 nan 0.000 0.523 319 I N 3.613 123.998 120.570 -0.308 0.000 2.382 319 I HA 0.281 4.452 4.170 0.002 0.000 0.286 319 I C -1.155 174.824 176.117 -0.230 0.000 1.002 319 I CA -0.600 60.469 61.300 -0.383 0.000 1.135 319 I CB 1.515 39.191 38.000 -0.540 0.000 1.288 319 I HN 0.361 nan 8.210 nan 0.000 0.448 320 L N 6.959 128.060 121.223 -0.204 0.000 2.329 320 L HA 0.491 4.832 4.340 0.002 0.000 0.279 320 L C -0.120 176.822 176.870 0.119 0.000 1.014 320 L CA -0.566 54.243 54.840 -0.053 0.000 0.814 320 L CB 1.188 43.201 42.059 -0.077 0.000 1.257 320 L HN 0.487 nan 8.230 nan 0.000 0.424 321 N N 1.223 120.039 118.700 0.193 0.000 2.361 321 N HA 0.521 5.263 4.740 0.002 0.000 0.302 321 N C -1.235 174.443 175.510 0.280 0.000 1.074 321 N CA -0.328 52.857 53.050 0.224 0.000 0.850 321 N CB 2.624 41.173 38.487 0.103 0.000 1.228 321 N HN 0.495 nan 8.380 nan 0.000 0.491 322 c N 1.069 119.834 118.600 0.275 0.000 2.712 322 c HA 0.763 5.335 4.570 0.002 0.000 0.308 322 c C -0.530 173.635 174.090 0.125 0.000 1.201 322 c CA -0.182 56.242 56.329 0.158 0.000 1.554 322 c CB 0.910 43.464 42.510 0.073 0.000 2.117 322 c HN 0.888 nan 8.230 nan 0.000 0.480 323 S N 2.832 118.606 115.700 0.124 0.000 2.550 323 S HA 0.844 5.315 4.470 0.002 0.000 0.270 323 S C -1.233 173.508 174.600 0.235 0.000 1.145 323 S CA -0.617 57.656 58.200 0.121 0.000 0.852 323 S CB 1.356 64.561 63.200 0.009 0.000 1.119 323 S HN 1.280 nan 8.310 nan 0.000 0.465 324 Y N -0.701 119.645 120.300 0.077 0.000 2.669 324 Y HA 0.756 5.308 4.550 0.002 0.000 0.335 324 Y C 0.539 176.547 175.900 0.179 0.000 1.116 324 Y CA -1.118 57.095 58.100 0.190 0.000 1.081 324 Y CB 0.763 39.436 38.460 0.356 0.000 1.297 324 Y HN 0.554 nan 8.280 nan 0.000 0.484 325 E N 0.218 120.599 120.200 0.303 0.000 2.256 325 E HA -0.008 4.343 4.350 0.002 0.000 0.198 325 E C -0.405 176.266 176.600 0.119 0.000 0.908 325 E CA 0.104 56.577 56.400 0.121 0.000 0.915 325 E CB 0.351 30.136 29.700 0.143 0.000 0.890 325 E HN 0.671 nan 8.360 nan 0.000 0.484 326 N N 1.635 120.490 118.700 0.259 0.000 2.439 326 N HA 0.022 4.764 4.740 0.002 0.000 0.249 326 N C 0.663 176.317 175.510 0.240 0.000 1.003 326 N CA 0.004 53.076 53.050 0.036 0.000 0.942 326 N CB 0.974 39.278 38.487 -0.305 0.000 1.115 326 N HN -0.115 nan 8.380 nan 0.000 0.505 327 S N 2.455 118.273 115.700 0.197 0.000 2.595 327 S HA -0.064 4.407 4.470 0.002 0.000 0.235 327 S C 1.512 176.251 174.600 0.233 0.000 0.974 327 S CA 0.419 58.794 58.200 0.292 0.000 0.942 327 S CB -0.008 63.282 63.200 0.149 0.000 0.766 327 S HN 0.619 nan 8.310 nan 0.000 0.536 328 A N 0.606 123.471 122.820 0.075 0.000 2.081 328 A HA 0.387 4.708 4.320 0.002 0.000 0.214 328 A C 0.380 178.005 177.584 0.069 0.000 1.158 328 A CA -0.221 51.828 52.037 0.020 0.000 0.724 328 A CB -0.501 18.440 19.000 -0.098 0.000 0.826 328 A HN 0.455 nan 8.150 nan 0.000 0.463 329 F N 1.904 121.918 119.950 0.107 0.000 2.602 329 F HA 0.104 4.632 4.527 0.002 0.000 0.385 329 F C 1.373 177.074 175.800 -0.166 0.000 1.063 329 F CA 0.027 57.945 58.000 -0.138 0.000 1.233 329 F CB 0.566 39.407 39.000 -0.267 0.000 1.067 329 F HN 0.452 nan 8.300 nan 0.000 0.564 330 D N 1.549 121.878 120.400 -0.118 0.000 2.489 330 D HA -0.012 4.629 4.640 0.002 0.000 0.231 330 D C -0.392 175.819 176.300 -0.148 0.000 1.114 330 D CA 0.223 54.205 54.000 -0.031 0.000 0.842 330 D CB -0.048 40.771 40.800 0.033 0.000 1.133 330 D HN 0.410 nan 8.370 nan 0.000 0.506 331 Y N 0.495 120.398 120.300 -0.661 0.000 2.442 331 Y HA 0.524 5.076 4.550 0.002 0.000 0.344 331 Y C -2.053 173.310 175.900 -0.895 0.000 0.976 331 Y CA -1.529 56.268 58.100 -0.506 0.000 1.040 331 Y CB 1.579 39.853 38.460 -0.311 0.000 1.228 331 Y HN -0.269 nan 8.280 nan 0.000 0.451 332 F N 7.566 127.008 119.950 -0.846 0.000 2.810 332 F HA 0.422 4.950 4.527 0.002 0.000 0.373 332 F C -2.643 172.763 175.800 -0.656 0.000 1.174 332 F CA -2.017 55.582 58.000 -0.667 0.000 1.141 332 F CB 1.448 40.221 39.000 -0.378 0.000 1.420 332 F HN 0.286 nan 8.300 nan 0.000 0.518 333 P HA 0.167 nan 4.420 nan 0.000 0.284 333 P C -1.074 176.126 177.300 -0.167 0.000 1.253 333 P CA -0.260 62.614 63.100 -0.376 0.000 0.800 333 P CB 1.108 32.585 31.700 -0.371 0.000 0.961 334 W N 2.022 123.208 121.300 -0.191 0.000 2.551 334 W HA 0.471 5.133 4.660 0.002 0.000 0.330 334 W C -0.381 176.046 176.519 -0.154 0.000 1.063 334 W CA 0.091 57.421 57.345 -0.025 0.000 1.222 334 W CB 1.101 30.583 29.460 0.037 0.000 1.349 334 W HN 0.311 nan 8.180 nan 0.000 0.536 335 Y N 1.138 121.598 120.300 0.266 0.000 2.485 335 Y HA 0.364 4.916 4.550 0.002 0.000 0.345 335 Y C -0.025 175.874 175.900 -0.002 0.000 0.998 335 Y CA -1.222 56.931 58.100 0.089 0.000 1.059 335 Y CB 2.189 40.669 38.460 0.033 0.000 1.234 335 Y HN 0.275 nan 8.280 nan 0.000 0.461 336 Q N 3.113 122.860 119.800 -0.088 0.000 2.325 336 Q HA 0.299 4.640 4.340 0.002 0.000 0.270 336 Q C -1.546 174.143 176.000 -0.518 0.000 1.020 336 Q CA -0.812 54.685 55.803 -0.509 0.000 0.785 336 Q CB 1.722 30.114 28.738 -0.578 0.000 1.259 336 Q HN 0.754 nan 8.270 nan 0.000 0.452 337 Q N 4.385 123.838 119.800 -0.577 0.000 2.372 337 Q HA 0.301 4.643 4.340 0.002 0.000 0.259 337 Q C -1.357 174.339 176.000 -0.507 0.000 0.993 337 Q CA -0.581 54.959 55.803 -0.438 0.000 0.854 337 Q CB 0.703 29.288 28.738 -0.256 0.000 1.231 337 Q HN 0.515 nan 8.270 nan 0.000 0.462 338 F N 4.771 124.667 119.950 -0.091 0.000 2.429 338 F HA 0.287 4.816 4.527 0.002 0.000 0.348 338 F C -1.652 174.144 175.800 -0.008 0.000 1.109 338 F CA -2.155 55.821 58.000 -0.041 0.000 1.232 338 F CB 0.028 39.017 39.000 -0.017 0.000 1.157 338 F HN 0.465 nan 8.300 nan 0.000 0.564 339 P HA 0.101 nan 4.420 nan 0.000 0.264 339 P C 0.596 177.981 177.300 0.140 0.000 1.183 339 P CA 0.727 63.904 63.100 0.129 0.000 0.763 339 P CB 0.356 32.120 31.700 0.107 0.000 0.807 340 G N 1.232 110.116 108.800 0.140 0.000 2.179 340 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 340 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 340 G C -0.068 174.951 174.900 0.198 0.000 1.010 340 G CA 0.075 45.269 45.100 0.157 0.000 0.736 340 G HN 0.591 nan 8.290 nan 0.000 0.513 341 E N -1.292 119.034 120.200 0.210 0.000 2.416 341 E HA 0.597 4.948 4.350 0.002 0.000 0.273 341 E C 0.602 177.296 176.600 0.156 0.000 0.935 341 E CA -0.549 55.980 56.400 0.216 0.000 0.784 341 E CB 1.608 31.423 29.700 0.191 0.000 1.301 341 E HN 0.362 nan 8.360 nan 0.000 0.454 342 G N 1.061 109.950 108.800 0.148 0.000 2.504 342 G HA2 0.415 4.376 3.960 0.002 0.000 0.288 342 G HA3 0.415 4.376 3.960 0.002 0.000 0.288 342 G C -2.533 172.162 174.900 -0.342 0.000 1.182 342 G CA -1.175 43.802 45.100 -0.205 0.000 0.894 342 G HN 0.187 nan 8.290 nan 0.000 0.521 343 P HA 0.330 nan 4.420 nan 0.000 0.267 343 P C -0.392 176.842 177.300 -0.111 0.000 1.205 343 P CA 0.131 62.907 63.100 -0.540 0.000 0.765 343 P CB 1.125 32.194 31.700 -1.053 0.000 0.828 344 A N 3.642 126.500 122.820 0.063 0.000 2.340 344 A HA 0.565 4.886 4.320 0.002 0.000 0.331 344 A C -0.695 176.927 177.584 0.063 0.000 1.140 344 A CA -0.840 51.279 52.037 0.136 0.000 0.801 344 A CB 0.563 19.604 19.000 0.068 0.000 1.234 344 A HN 0.552 nan 8.150 nan 0.000 0.469 345 L N 1.838 122.969 121.223 -0.153 0.000 2.455 345 L HA 0.254 4.595 4.340 0.002 0.000 0.272 345 L C 0.690 177.382 176.870 -0.297 0.000 1.174 345 L CA 0.139 54.663 54.840 -0.525 0.000 0.869 345 L CB 0.737 42.462 42.059 -0.557 0.000 1.130 345 L HN 0.792 nan 8.230 nan 0.000 0.474 346 L N 6.377 127.428 121.223 -0.287 0.000 2.262 346 L HA 0.512 4.853 4.340 0.002 0.000 0.197 346 L C 0.173 176.912 176.870 -0.218 0.000 1.073 346 L CA 0.883 55.585 54.840 -0.230 0.000 0.800 346 L CB 0.254 42.203 42.059 -0.183 0.000 0.987 346 L HN 0.649 nan 8.230 nan 0.000 0.470 347 I N -0.830 119.653 120.570 -0.145 0.000 2.828 347 I HA 0.410 4.581 4.170 0.002 0.000 0.295 347 I C -1.577 174.518 176.117 -0.037 0.000 1.459 347 I CA -0.158 61.086 61.300 -0.094 0.000 1.015 347 I CB 1.920 39.862 38.000 -0.097 0.000 1.345 347 I HN 0.202 nan 8.210 nan 0.000 0.449 348 S N 6.738 122.414 115.700 -0.041 0.000 2.627 348 S HA 0.826 5.298 4.470 0.002 0.000 0.283 348 S C -1.058 173.513 174.600 -0.048 0.000 1.127 348 S CA -0.730 57.426 58.200 -0.074 0.000 0.863 348 S CB 2.288 65.385 63.200 -0.172 0.000 1.121 348 S HN 0.730 nan 8.310 nan 0.000 0.479 349 I N 0.636 121.149 120.570 -0.096 0.000 3.006 349 I HA 0.463 4.634 4.170 0.002 0.000 0.306 349 I C -1.890 174.172 176.117 -0.092 0.000 1.250 349 I CA -1.258 59.997 61.300 -0.076 0.000 0.996 349 I CB 1.879 39.827 38.000 -0.085 0.000 1.261 349 I HN 0.549 nan 8.210 nan 0.000 0.442 350 L N 3.569 124.743 121.223 -0.082 0.000 2.334 350 L HA 0.382 4.723 4.340 0.002 0.000 0.275 350 L C 1.381 178.092 176.870 -0.264 0.000 1.036 350 L CA -0.155 54.643 54.840 -0.070 0.000 0.807 350 L CB 1.301 43.368 42.059 0.012 0.000 1.231 350 L HN 0.758 nan 8.230 nan 0.000 0.438 351 S N 0.407 115.995 115.700 -0.186 0.000 2.528 351 S HA -0.112 4.359 4.470 0.002 0.000 0.244 351 S C 1.372 175.975 174.600 0.005 0.000 0.982 351 S CA 0.871 58.948 58.200 -0.205 0.000 0.953 351 S CB -0.666 62.684 63.200 0.250 0.000 0.754 351 S HN 0.599 nan 8.310 nan 0.000 0.529 352 V N -1.279 118.631 119.914 -0.006 0.000 3.129 352 V HA 0.226 4.347 4.120 0.002 0.000 0.259 352 V C 0.611 176.734 176.094 0.047 0.000 1.116 352 V CA 0.253 62.581 62.300 0.048 0.000 1.127 352 V CB -0.940 30.906 31.823 0.039 0.000 0.742 352 V HN 0.466 nan 8.190 nan 0.000 0.474 353 S N 1.898 117.604 115.700 0.010 0.000 2.638 353 S HA 0.515 4.987 4.470 0.002 0.000 0.298 353 S C 0.239 174.906 174.600 0.111 0.000 1.111 353 S CA 0.136 58.358 58.200 0.036 0.000 1.027 353 S CB 1.675 64.873 63.200 -0.004 0.000 1.064 353 S HN 0.613 nan 8.310 nan 0.000 0.525 354 D N -0.475 120.004 120.400 0.131 0.000 2.379 354 D HA 0.161 4.803 4.640 0.002 0.000 0.208 354 D C 0.119 176.497 176.300 0.130 0.000 1.065 354 D CA 0.197 54.318 54.000 0.201 0.000 0.848 354 D CB 0.217 41.128 40.800 0.185 0.000 0.949 354 D HN 0.417 nan 8.370 nan 0.000 0.509 355 K N -0.445 119.959 120.400 0.007 0.000 2.525 355 K HA 0.441 4.762 4.320 0.002 0.000 0.254 355 K C -1.872 174.636 176.600 -0.152 0.000 0.934 355 K CA -0.828 55.364 56.287 -0.158 0.000 0.802 355 K CB 1.759 34.150 32.500 -0.183 0.000 1.295 355 K HN -0.137 nan 8.250 nan 0.000 0.433 356 K N 3.128 123.403 120.400 -0.210 0.000 2.507 356 K HA 0.243 4.564 4.320 0.002 0.000 0.252 356 K C -1.544 174.943 176.600 -0.189 0.000 0.943 356 K CA -0.488 55.709 56.287 -0.151 0.000 0.808 356 K CB 1.214 33.656 32.500 -0.098 0.000 1.142 356 K HN 0.579 nan 8.250 nan 0.000 0.426 357 E N 2.159 122.274 120.200 -0.142 0.000 2.227 357 E HA 0.519 4.870 4.350 0.002 0.000 0.268 357 E C -1.119 175.454 176.600 -0.045 0.000 0.907 357 E CA -1.070 55.262 56.400 -0.113 0.000 0.786 357 E CB 2.074 31.703 29.700 -0.117 0.000 1.191 357 E HN 0.357 nan 8.360 nan 0.000 0.411 358 D N 1.072 121.473 120.400 0.002 0.000 2.362 358 D HA 0.282 4.923 4.640 0.002 0.000 0.228 358 D C -0.016 176.354 176.300 0.116 0.000 1.326 358 D CA 0.914 54.940 54.000 0.043 0.000 0.927 358 D CB 0.701 41.520 40.800 0.031 0.000 1.501 358 D HN 0.869 nan 8.370 nan 0.000 0.519 362 F N 0.988 120.899 119.950 -0.065 0.000 2.426 362 F HA 0.451 4.979 4.527 0.002 0.000 0.348 362 F C 0.127 175.837 175.800 -0.150 0.000 1.124 362 F CA -0.436 57.501 58.000 -0.105 0.000 1.008 362 F CB 2.242 41.187 39.000 -0.091 0.000 1.139 362 F HN -0.291 nan 8.300 nan 0.000 0.452 363 T N 5.066 119.579 114.554 -0.069 0.000 2.847 363 T HA 0.508 4.859 4.350 0.002 0.000 0.291 363 T C -0.221 174.298 174.700 -0.302 0.000 0.998 363 T CA -0.501 61.447 62.100 -0.253 0.000 0.967 363 T CB 0.887 69.495 68.868 -0.433 0.000 0.954 363 T HN 0.272 nan 8.240 nan 0.000 0.441 364 I N 3.565 123.953 120.570 -0.303 0.000 2.396 364 I HA 0.336 4.507 4.170 0.002 0.000 0.289 364 I C -0.603 175.319 176.117 -0.326 0.000 1.056 364 I CA -0.371 60.806 61.300 -0.206 0.000 1.365 364 I CB 0.265 38.244 38.000 -0.036 0.000 1.407 364 I HN 0.501 nan 8.210 nan 0.000 0.509 365 F N 6.652 126.587 119.950 -0.025 0.000 2.411 365 F HA 0.426 4.954 4.527 0.002 0.000 0.352 365 F C -0.258 175.607 175.800 0.108 0.000 1.123 365 F CA -0.580 57.419 58.000 -0.001 0.000 1.044 365 F CB 1.238 40.179 39.000 -0.097 0.000 1.135 365 F HN 0.276 nan 8.300 nan 0.000 0.461 366 F N 4.660 124.683 119.950 0.122 0.000 2.493 366 F HA 0.436 4.964 4.527 0.002 0.000 0.329 366 F C -0.640 175.199 175.800 0.064 0.000 1.126 366 F CA -0.674 57.359 58.000 0.055 0.000 0.937 366 F CB 0.973 39.973 39.000 -0.001 0.000 1.146 366 F HN 0.362 nan 8.300 nan 0.000 0.442 367 N N 6.515 124.900 118.700 -0.526 0.000 2.696 367 N HA 0.131 4.872 4.740 0.002 0.000 0.246 367 N C 0.513 175.683 175.510 -0.568 0.000 1.057 367 N CA -0.134 52.712 53.050 -0.341 0.000 0.867 367 N CB 1.185 39.562 38.487 -0.183 0.000 1.141 367 N HN 0.899 nan 8.380 nan 0.000 0.517 368 K N 2.373 122.540 120.400 -0.389 0.000 2.097 368 K HA -0.176 4.145 4.320 0.002 0.000 0.206 368 K C 2.190 178.752 176.600 -0.064 0.000 1.049 368 K CA 1.592 57.811 56.287 -0.112 0.000 0.933 368 K CB 0.220 32.938 32.500 0.364 0.000 0.717 368 K HN 0.505 nan 8.250 nan 0.000 0.442 369 R N 1.511 121.982 120.500 -0.048 0.000 2.119 369 R HA -0.158 4.184 4.340 0.002 0.000 0.246 369 R C 1.727 177.965 176.300 -0.105 0.000 1.146 369 R CA 2.026 58.096 56.100 -0.049 0.000 0.962 369 R CB -0.967 29.316 30.300 -0.029 0.000 0.863 369 R HN 0.354 nan 8.270 nan 0.000 0.442 370 E N -0.186 119.916 120.200 -0.164 0.000 2.481 370 E HA 0.087 4.438 4.350 0.002 0.000 0.198 370 E C -0.384 176.051 176.600 -0.275 0.000 1.027 370 E CA 0.048 56.340 56.400 -0.178 0.000 0.900 370 E CB 0.469 30.083 29.700 -0.144 0.000 0.993 370 E HN 0.662 nan 8.360 nan 0.000 0.482 371 K N 1.372 121.538 120.400 -0.390 0.000 3.278 371 K HA -0.219 4.103 4.320 0.002 0.000 0.270 371 K C -0.354 175.941 176.600 -0.508 0.000 0.955 371 K CA 0.781 56.621 56.287 -0.745 0.000 0.723 371 K CB -1.266 30.538 32.500 -1.160 0.000 1.382 371 K HN 0.078 nan 8.250 nan 0.000 0.461 372 K N 0.502 120.695 120.400 -0.345 0.000 2.435 372 K HA 0.727 5.048 4.320 0.002 0.000 0.251 372 K C -0.416 176.053 176.600 -0.218 0.000 0.954 372 K CA -1.015 55.162 56.287 -0.183 0.000 0.820 372 K CB 1.754 34.180 32.500 -0.124 0.000 1.292 372 K HN 0.238 nan 8.250 nan 0.000 0.436 373 L N -2.028 119.191 121.223 -0.007 0.000 2.479 373 L HA 0.778 5.119 4.340 0.002 0.000 0.255 373 L C -1.029 176.009 176.870 0.279 0.000 1.026 373 L CA -0.784 54.136 54.840 0.134 0.000 0.842 373 L CB 2.285 44.493 42.059 0.249 0.000 1.444 373 L HN 0.708 nan 8.230 nan 0.000 0.409 374 S N 0.995 116.888 115.700 0.321 0.000 2.546 374 S HA 0.736 5.208 4.470 0.002 0.000 0.274 374 S C -1.216 173.477 174.600 0.155 0.000 1.121 374 S CA -0.764 57.612 58.200 0.293 0.000 0.887 374 S CB 2.026 65.391 63.200 0.275 0.000 1.094 374 S HN 0.910 nan 8.310 nan 0.000 0.474 375 L N 2.868 123.940 121.223 -0.253 0.000 2.272 375 L HA 0.522 4.863 4.340 0.002 0.000 0.289 375 L C -0.719 176.060 176.870 -0.152 0.000 1.032 375 L CA -0.047 54.481 54.840 -0.521 0.000 0.810 375 L CB 0.445 41.644 42.059 -1.434 0.000 1.205 375 L HN 0.865 nan 8.230 nan 0.000 0.422 376 H N 6.261 125.222 119.070 -0.182 0.000 2.489 376 H HA 0.426 4.983 4.556 0.002 0.000 0.322 376 H C -0.712 174.472 175.328 -0.240 0.000 1.091 376 H CA -0.649 55.317 56.048 -0.138 0.000 1.291 376 H CB 1.733 31.519 29.762 0.041 0.000 1.436 376 H HN 0.531 nan 8.280 nan 0.000 0.480 377 I N 3.040 123.476 120.570 -0.222 0.000 2.388 377 I HA 0.219 4.390 4.170 0.002 0.000 0.281 377 I C 0.386 176.321 176.117 -0.302 0.000 1.046 377 I CA -0.601 60.452 61.300 -0.411 0.000 1.187 377 I CB 1.056 38.790 38.000 -0.443 0.000 1.351 377 I HN 0.579 nan 8.210 nan 0.000 0.472 378 A N 4.910 127.565 122.820 -0.275 0.000 2.511 378 A HA 0.144 4.465 4.320 0.002 0.000 0.242 378 A C 0.479 177.955 177.584 -0.181 0.000 1.069 378 A CA 0.046 51.978 52.037 -0.175 0.000 0.763 378 A CB -0.056 18.875 19.000 -0.114 0.000 1.001 378 A HN 0.857 nan 8.150 nan 0.000 0.498 379 D N 1.145 121.477 120.400 -0.113 0.000 2.737 379 D HA -0.143 4.498 4.640 0.002 0.000 0.238 379 D C 0.433 176.673 176.300 -0.100 0.000 1.157 379 D CA 1.388 55.337 54.000 -0.084 0.000 0.694 379 D CB -1.907 38.853 40.800 -0.067 0.000 1.021 379 D HN 0.949 nan 8.370 nan 0.000 0.420 380 S N -0.450 115.184 115.700 -0.110 0.000 2.558 380 S HA 0.178 4.649 4.470 0.002 0.000 0.287 380 S C 0.320 174.873 174.600 -0.078 0.000 1.321 380 S CA -0.006 58.127 58.200 -0.111 0.000 1.048 380 S CB 1.848 64.978 63.200 -0.116 0.000 0.844 380 S HN 0.314 nan 8.310 nan 0.000 0.512 381 Q N 1.900 121.668 119.800 -0.053 0.000 2.399 381 Q HA 0.366 4.708 4.340 0.002 0.000 0.276 381 Q C -2.048 173.933 176.000 -0.032 0.000 1.098 381 Q CA -2.499 53.279 55.803 -0.041 0.000 0.827 381 Q CB 1.851 30.587 28.738 -0.003 0.000 1.386 381 Q HN 0.354 nan 8.270 nan 0.000 0.443 382 P HA -0.202 nan 4.420 nan 0.000 0.217 382 P C 0.950 178.277 177.300 0.045 0.000 1.148 382 P CA 1.576 64.656 63.100 -0.032 0.000 0.834 382 P CB 0.112 31.773 31.700 -0.065 0.000 0.783 383 G N -0.785 108.046 108.800 0.052 0.000 2.559 383 G HA2 -0.176 3.785 3.960 0.002 0.000 0.216 383 G HA3 -0.176 3.785 3.960 0.002 0.000 0.216 383 G C 0.936 175.988 174.900 0.254 0.000 1.126 383 G CA 0.396 45.547 45.100 0.086 0.000 0.778 383 G HN 0.210 nan 8.290 nan 0.000 0.543 384 D N 0.561 121.107 120.400 0.242 0.000 2.355 384 D HA 0.035 4.676 4.640 0.002 0.000 0.218 384 D C 0.973 177.478 176.300 0.342 0.000 1.004 384 D CA 0.197 54.406 54.000 0.347 0.000 0.880 384 D CB 0.149 41.086 40.800 0.227 0.000 0.911 384 D HN 0.073 nan 8.370 nan 0.000 0.528 385 S N 0.711 116.565 115.700 0.256 0.000 2.509 385 S HA 0.407 4.878 4.470 0.002 0.000 0.287 385 S C 0.343 175.053 174.600 0.183 0.000 1.248 385 S CA -0.169 58.145 58.200 0.191 0.000 1.089 385 S CB 0.696 63.995 63.200 0.166 0.000 0.900 385 S HN 0.364 nan 8.310 nan 0.000 0.496 386 A N 3.456 126.306 122.820 0.050 0.000 2.490 386 A HA 0.639 4.960 4.320 0.002 0.000 0.292 386 A C -0.670 176.803 177.584 -0.184 0.000 1.047 386 A CA -0.976 50.943 52.037 -0.198 0.000 0.632 386 A CB 0.583 19.112 19.000 -0.786 0.000 1.323 386 A HN 0.486 nan 8.150 nan 0.000 0.448 387 T N 1.279 115.652 114.554 -0.301 0.000 2.767 387 T HA 0.598 4.949 4.350 0.002 0.000 0.288 387 T C -1.344 173.027 174.700 -0.549 0.000 0.963 387 T CA 0.478 62.394 62.100 -0.308 0.000 1.019 387 T CB 0.037 68.726 68.868 -0.298 0.000 0.923 387 T HN 0.341 nan 8.240 nan 0.000 0.468 388 Y N 2.075 122.178 120.300 -0.327 0.000 2.335 388 Y HA 0.557 5.108 4.550 0.002 0.000 0.338 388 Y C -0.432 175.310 175.900 -0.264 0.000 0.977 388 Y CA -1.276 56.757 58.100 -0.113 0.000 1.114 388 Y CB 1.048 39.583 38.460 0.125 0.000 1.182 388 Y HN 0.567 nan 8.280 nan 0.000 0.463 389 F N 2.158 122.255 119.950 0.245 0.000 2.458 389 F HA 0.473 5.001 4.527 0.002 0.000 0.336 389 F C -0.116 175.601 175.800 -0.140 0.000 1.114 389 F CA -0.836 57.202 58.000 0.063 0.000 0.987 389 F CB 1.185 40.218 39.000 0.054 0.000 1.130 389 F HN 0.408 nan 8.300 nan 0.000 0.458 390 c N 3.807 122.188 118.600 -0.364 0.000 2.319 390 c HA 0.906 5.477 4.570 0.002 0.000 0.335 390 c C -0.038 173.792 174.090 -0.433 0.000 1.274 390 c CA -0.238 55.578 56.329 -0.855 0.000 1.806 390 c CB -0.859 40.996 42.510 -1.092 0.000 2.329 390 c HN 0.892 nan 8.230 nan 0.000 0.524 391 A N 4.194 126.692 122.820 -0.536 0.000 2.374 391 A HA 0.898 5.219 4.320 0.002 0.000 0.317 391 A C -0.607 176.619 177.584 -0.598 0.000 1.094 391 A CA -0.310 51.288 52.037 -0.732 0.000 0.765 391 A CB 1.255 19.650 19.000 -1.009 0.000 1.268 391 A HN 1.649 nan 8.150 nan 0.000 0.438 392 A N 1.783 124.139 122.820 -0.774 0.000 2.287 392 A HA 0.710 5.032 4.320 0.002 0.000 0.317 392 A C -0.671 176.237 177.584 -1.127 0.000 1.220 392 A CA -0.289 51.037 52.037 -1.186 0.000 0.835 392 A CB 0.181 18.238 19.000 -1.572 0.000 1.180 392 A HN 0.710 nan 8.150 nan 0.000 0.500 393 I N 1.710 121.766 120.570 -0.857 0.000 2.412 393 I HA 0.254 4.426 4.170 0.002 0.000 0.296 393 I C -0.500 175.551 176.117 -0.110 0.000 0.987 393 I CA -0.350 60.743 61.300 -0.344 0.000 1.180 393 I CB 1.863 39.832 38.000 -0.051 0.000 1.340 393 I HN 0.572 nan 8.210 nan 0.000 0.455 394 D N 4.002 124.478 120.400 0.127 0.000 2.443 394 D HA 0.114 4.755 4.640 0.002 0.000 0.221 394 D C 1.077 177.397 176.300 0.033 0.000 1.097 394 D CA -0.229 53.844 54.000 0.122 0.000 0.865 394 D CB 1.208 42.096 40.800 0.147 0.000 1.034 394 D HN 0.657 nan 8.370 nan 0.000 0.511 395 T N 0.561 115.107 114.554 -0.014 0.000 3.072 395 T HA -0.043 4.309 4.350 0.002 0.000 0.266 395 T C 1.219 175.898 174.700 -0.035 0.000 1.127 395 T CA 0.714 62.785 62.100 -0.050 0.000 1.107 395 T CB -0.059 68.750 68.868 -0.100 0.000 0.910 395 T HN 0.298 nan 8.240 nan 0.000 0.513 396 N N 1.367 120.056 118.700 -0.018 0.000 2.368 396 N HA 0.300 5.041 4.740 0.002 0.000 0.178 396 N C 2.023 177.520 175.510 -0.022 0.000 1.021 396 N CA 0.620 53.656 53.050 -0.023 0.000 0.875 396 N CB -0.117 38.359 38.487 -0.019 0.000 1.020 396 N HN 0.442 nan 8.380 nan 0.000 0.433 397 A N 0.034 122.851 122.820 -0.004 0.000 2.206 397 A HA 0.125 4.447 4.320 0.002 0.000 0.211 397 A C 1.059 178.657 177.584 0.022 0.000 1.158 397 A CA 0.998 53.038 52.037 0.005 0.000 0.761 397 A CB -1.239 17.773 19.000 0.021 0.000 0.801 397 A HN 0.587 nan 8.150 nan 0.000 0.473 398 Y N -1.440 118.876 120.300 0.027 0.000 4.490 398 Y HA -0.255 4.296 4.550 0.002 0.000 0.233 398 Y C 0.323 176.313 175.900 0.150 0.000 1.101 398 Y CA 1.659 59.797 58.100 0.063 0.000 2.010 398 Y CB -2.706 35.759 38.460 0.009 0.000 1.622 398 Y HN 0.752 nan 8.280 nan 0.000 0.675 399 K N 0.760 121.233 120.400 0.121 0.000 2.130 399 K HA 0.750 5.071 4.320 0.002 0.000 0.268 399 K C -0.637 176.003 176.600 0.066 0.000 0.983 399 K CA 0.014 56.381 56.287 0.133 0.000 0.893 399 K CB 1.867 34.470 32.500 0.171 0.000 1.066 399 K HN 0.700 nan 8.250 nan 0.000 0.450 400 V N 5.476 125.394 119.914 0.007 0.000 2.525 400 V HA 0.442 4.564 4.120 0.002 0.000 0.299 400 V C -0.795 175.203 176.094 -0.160 0.000 1.034 400 V CA -0.908 61.304 62.300 -0.147 0.000 0.863 400 V CB 1.412 33.138 31.823 -0.162 0.000 0.999 400 V HN 0.652 nan 8.190 nan 0.000 0.423 401 I N 4.128 124.483 120.570 -0.358 0.000 2.418 401 I HA 0.508 4.680 4.170 0.002 0.000 0.287 401 I C -0.790 175.093 176.117 -0.391 0.000 1.008 401 I CA -0.400 60.766 61.300 -0.224 0.000 1.104 401 I CB 1.597 39.506 38.000 -0.152 0.000 1.264 401 I HN 0.405 nan 8.210 nan 0.000 0.438 402 F N 3.058 122.953 119.950 -0.092 0.000 2.394 402 F HA 0.587 5.115 4.527 0.002 0.000 0.340 402 F C 1.386 177.169 175.800 -0.028 0.000 1.105 402 F CA -0.020 57.914 58.000 -0.109 0.000 1.124 402 F CB 1.625 40.512 39.000 -0.188 0.000 1.145 402 F HN 0.564 nan 8.300 nan 0.000 0.505 403 G N 2.447 111.323 108.800 0.127 0.000 2.667 403 G HA2 0.087 4.048 3.960 0.002 0.000 0.250 403 G HA3 0.087 4.048 3.960 0.002 0.000 0.250 403 G C 0.692 175.759 174.900 0.279 0.000 1.212 403 G CA -0.558 44.629 45.100 0.145 0.000 0.874 403 G HN 0.635 nan 8.290 nan 0.000 0.561 404 K N 0.225 120.741 120.400 0.193 0.000 2.439 404 K HA 0.100 4.421 4.320 0.002 0.000 0.197 404 K C 1.255 177.938 176.600 0.139 0.000 1.041 404 K CA 0.900 57.307 56.287 0.200 0.000 0.970 404 K CB -0.212 32.357 32.500 0.115 0.000 0.773 404 K HN 1.071 nan 8.250 nan 0.000 0.479 405 G N 0.794 109.578 108.800 -0.027 0.000 2.712 405 G HA2 -0.170 3.792 3.960 0.002 0.000 0.686 405 G HA3 -0.170 3.792 3.960 0.002 0.000 0.686 405 G C -0.766 174.017 174.900 -0.196 0.000 1.181 405 G CA -0.848 43.953 45.100 -0.498 0.000 0.762 405 G HN 0.006 nan 8.290 nan 0.000 0.641 406 T N 1.117 115.587 114.554 -0.139 0.000 2.809 406 T HA 0.505 4.856 4.350 0.002 0.000 0.284 406 T C -0.056 174.666 174.700 0.038 0.000 0.992 406 T CA -0.334 61.771 62.100 0.010 0.000 0.957 406 T CB 1.229 70.142 68.868 0.075 0.000 0.942 406 T HN 0.958 nan 8.240 nan 0.000 0.439 407 H N 3.410 122.463 119.070 -0.029 0.000 2.878 407 H HA 0.487 5.045 4.556 0.002 0.000 0.290 407 H C -0.608 174.759 175.328 0.066 0.000 1.065 407 H CA -0.670 55.377 56.048 -0.002 0.000 1.477 407 H CB 0.223 29.973 29.762 -0.020 0.000 1.484 407 H HN 0.331 nan 8.280 nan 0.000 0.504 408 L N 6.734 127.779 121.223 -0.298 0.000 2.265 408 L HA 0.270 4.611 4.340 0.002 0.000 0.289 408 L C -1.172 175.497 176.870 -0.335 0.000 1.033 408 L CA -0.328 54.382 54.840 -0.216 0.000 0.814 408 L CB 0.601 42.672 42.059 0.020 0.000 1.203 408 L HN 0.862 nan 8.230 nan 0.000 0.423 409 H N 4.813 123.654 119.070 -0.383 0.000 2.595 409 H HA 0.532 5.090 4.556 0.002 0.000 0.313 409 H C -1.381 173.869 175.328 -0.129 0.000 1.023 409 H CA -0.965 54.949 56.048 -0.223 0.000 1.218 409 H CB 1.299 30.994 29.762 -0.111 0.000 1.403 409 H HN 0.493 nan 8.280 nan 0.000 0.477 410 V N 7.903 127.810 119.914 -0.011 0.000 2.333 410 V HA 0.135 4.256 4.120 0.002 0.000 0.274 410 V C 0.378 176.281 176.094 -0.319 0.000 1.028 410 V CA -0.650 61.543 62.300 -0.178 0.000 0.851 410 V CB 0.781 32.544 31.823 -0.101 0.000 1.000 410 V HN 0.629 nan 8.190 nan 0.000 0.456 411 L N 7.883 128.746 121.223 -0.601 0.000 2.473 411 L HA 0.312 4.653 4.340 0.002 0.000 0.268 411 L C -1.695 174.463 176.870 -1.186 0.000 1.215 411 L CA -1.239 53.072 54.840 -0.882 0.000 0.823 411 L CB 0.149 41.572 42.059 -1.060 0.000 1.099 411 L HN 0.397 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 62.780 63.100 -0.533 0.000 0.800 412 P CB 0.000 31.519 31.700 -0.302 0.000 0.726