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 5ldh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLKEKLIAP VAQQETTIPD XNKITVVGVG QVGMACAISI LGKSLTDELA DATA SEQUENCE LVDVLEDKLK GEMMDLQHGS LFLQTPKIVA NXKDYSVTAN SKIVVVTAGV DATA SEQUENCE RQQXEGESRL NLVQRNVNVF KFIIPQIVKY SNCIIIVVSN PVDILTYVAW DATA SEQUENCE KLSGLPKHRV IGSGCNLDSA RFRYLMGEKL GVHPSSCHGW ILGEHGDSSV DATA SEQUENCE AVWSGVNVVQ QLNPEMGTDN DSENWKEVHK MVVESAYEVI KLKGYTNWAI DATA SEQUENCE GLSVADLIES MLKNLSRIHP VSTMVQGMYG IENEVFLSLP CVLNARGLTX DATA SEQUENCE SVINQKLKDD EVAQLKNSAD TLWGIQKDLD L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N -1.860 112.693 114.554 -0.000 0.000 9.187 2 T HA -0.082 4.273 4.350 0.008 0.000 0.323 2 T C 1.534 176.233 174.700 -0.001 0.000 2.003 2 T CA 1.553 63.653 62.100 -0.000 0.000 3.398 2 T CB -2.090 66.778 68.868 -0.000 0.000 1.578 2 T HN 2.371 nan 8.240 nan 0.000 0.224 3 L N 3.679 124.902 121.223 -0.000 0.000 2.232 3 L HA -0.017 4.327 4.340 0.008 0.000 0.219 3 L C 1.007 177.877 176.870 -0.001 0.000 1.086 3 L CA 3.507 58.346 54.840 -0.001 0.000 0.789 3 L CB -2.324 39.735 42.059 -0.000 0.000 0.890 3 L HN 1.162 nan 8.230 nan 0.000 0.441 4 K N -2.323 118.077 120.400 -0.001 0.000 8.067 4 K HA 0.033 4.358 4.320 0.008 0.000 0.193 4 K C -0.459 176.141 176.600 -0.001 0.000 1.600 4 K CA -0.119 56.167 56.287 -0.001 0.000 0.929 4 K CB -0.740 31.759 32.500 -0.001 0.000 0.376 4 K HN -0.027 nan 8.250 nan 0.000 0.421 5 E N 2.371 122.571 120.200 -0.001 0.000 2.149 5 E HA 0.321 4.676 4.350 0.008 0.000 0.255 5 E C -1.419 175.181 176.600 0.000 0.000 0.888 5 E CA -0.369 56.031 56.400 -0.000 0.000 0.742 5 E CB 1.145 30.845 29.700 -0.000 0.000 1.164 5 E HN 0.374 nan 8.360 nan 0.000 0.422 6 K N 3.521 123.922 120.400 0.000 0.000 4.845 6 K HA -0.209 4.116 4.320 0.008 0.000 0.562 6 K C 0.159 176.759 176.600 0.001 0.000 1.537 6 K CA 0.486 56.773 56.287 0.001 0.000 1.210 6 K CB -0.659 31.841 32.500 0.001 0.000 1.864 6 K HN 0.688 nan 8.250 nan 0.000 0.275 7 L N -0.135 121.089 121.223 0.001 0.000 0.593 7 L HA -0.225 4.120 4.340 0.008 0.000 0.356 7 L C 0.226 177.096 176.870 0.001 0.000 0.947 7 L CA 0.492 55.333 54.840 0.001 0.000 1.223 7 L CB -0.695 41.365 42.059 0.002 0.000 0.037 7 L HN 0.915 nan 8.230 nan 0.000 0.092 8 I N 0.222 120.792 120.570 0.001 0.000 2.743 8 I HA 0.480 4.655 4.170 0.008 0.000 0.268 8 I C 0.541 176.659 176.117 0.002 0.000 1.441 8 I CA 0.844 62.145 61.300 0.001 0.000 0.912 8 I CB 0.505 38.506 38.000 0.001 0.000 1.410 8 I HN 1.289 nan 8.210 nan 0.000 0.540 9 A N 5.057 127.878 122.820 0.002 0.000 1.452 9 A HA -0.196 4.129 4.320 0.008 0.000 0.309 9 A C -1.743 175.842 177.584 0.002 0.000 2.021 9 A CA 0.837 52.875 52.037 0.002 0.000 1.085 9 A CB -3.150 15.851 19.000 0.002 0.000 1.466 9 A HN 0.507 nan 8.150 nan 0.000 0.717 10 P HA 0.303 nan 4.420 nan 0.000 0.286 10 P C 0.887 178.188 177.300 0.003 0.000 1.394 10 P CA 2.252 65.354 63.100 0.003 0.000 0.763 10 P CB -0.510 31.192 31.700 0.003 0.000 1.632 11 V N -3.261 116.655 119.914 0.003 0.000 5.979 11 V HA 0.078 4.202 4.120 0.008 0.000 0.296 11 V C -0.119 175.977 176.094 0.003 0.000 0.582 11 V CA 1.393 63.695 62.300 0.003 0.000 0.932 11 V CB -2.200 29.625 31.823 0.003 0.000 1.005 11 V HN 1.298 nan 8.190 nan 0.000 0.511 12 A N 2.100 124.922 122.820 0.003 0.000 3.570 12 A HA 0.002 4.327 4.320 0.008 0.000 0.210 12 A C 0.751 178.337 177.584 0.004 0.000 1.298 12 A CA 1.205 53.244 52.037 0.004 0.000 1.172 12 A CB -1.314 17.689 19.000 0.004 0.000 0.811 12 A HN 1.684 nan 8.150 nan 0.000 0.390 13 Q N -1.080 118.723 119.800 0.004 0.000 2.065 13 Q HA 0.593 4.938 4.340 0.008 0.000 0.289 13 Q C 0.863 176.865 176.000 0.005 0.000 0.980 13 Q CA 1.778 57.584 55.803 0.005 0.000 0.848 13 Q CB 0.344 29.085 28.738 0.005 0.000 1.433 13 Q HN 0.796 nan 8.270 nan 0.000 0.488 14 Q N -1.271 118.531 119.800 0.005 0.000 2.694 14 Q HA 0.042 4.386 4.340 0.008 0.000 0.315 14 Q C -1.754 174.249 176.000 0.005 0.000 0.690 14 Q CA -0.267 55.539 55.803 0.005 0.000 1.083 14 Q CB 0.112 28.852 28.738 0.005 0.000 1.183 14 Q HN 0.182 nan 8.270 nan 0.000 0.473 15 E N 0.799 121.002 120.200 0.005 0.000 2.265 15 E HA 0.531 4.885 4.350 0.008 0.000 0.272 15 E C -0.924 175.680 176.600 0.006 0.000 1.067 15 E CA 0.918 57.321 56.400 0.005 0.000 0.900 15 E CB 0.807 30.510 29.700 0.005 0.000 1.017 15 E HN 0.538 nan 8.360 nan 0.000 0.431 16 T N 1.488 116.045 114.554 0.006 0.000 2.632 16 T HA 0.498 4.853 4.350 0.008 0.000 0.290 16 T C -1.758 172.946 174.700 0.007 0.000 1.899 16 T CA -0.052 62.052 62.100 0.007 0.000 0.946 16 T CB 0.575 69.448 68.868 0.008 0.000 2.024 16 T HN 0.488 nan 8.240 nan 0.000 0.471 17 T N 1.443 116.002 114.554 0.008 0.000 3.888 17 T HA 0.408 4.763 4.350 0.008 0.000 0.274 17 T C -1.542 173.164 174.700 0.009 0.000 0.639 17 T CA -0.608 61.496 62.100 0.007 0.000 1.047 17 T CB -0.213 68.658 68.868 0.005 0.000 1.111 17 T HN 0.441 nan 8.240 nan 0.000 0.497 18 I N 5.501 126.076 120.570 0.009 0.000 2.388 18 I HA 0.381 4.556 4.170 0.008 0.000 0.281 18 I C -0.917 175.206 176.117 0.011 0.000 1.046 18 I CA -2.643 58.664 61.300 0.011 0.000 1.187 18 I CB 1.038 39.045 38.000 0.012 0.000 1.351 18 I HN 0.423 nan 8.210 nan 0.000 0.472 19 P HA -0.015 nan 4.420 nan 0.000 0.202 19 P C -0.508 176.800 177.300 0.014 0.000 1.171 19 P CA 0.823 63.930 63.100 0.012 0.000 0.925 19 P CB 0.548 32.255 31.700 0.012 0.000 0.760 23 K N 0.481 120.892 120.400 0.019 0.000 7.484 23 K HA -0.114 4.211 4.320 0.008 0.000 0.590 23 K C -1.840 174.772 176.600 0.021 0.000 2.588 23 K CA 0.549 56.847 56.287 0.019 0.000 2.018 23 K CB -0.014 32.498 32.500 0.021 0.000 2.133 23 K HN 0.366 nan 8.250 nan 0.000 0.239 24 I N 1.969 122.551 120.570 0.020 0.000 3.195 24 I HA 0.692 4.867 4.170 0.008 0.000 0.313 24 I C -1.161 174.969 176.117 0.023 0.000 1.237 24 I CA 0.572 61.885 61.300 0.022 0.000 0.963 24 I CB 2.343 40.355 38.000 0.020 0.000 1.278 24 I HN 0.965 nan 8.210 nan 0.000 0.460 25 T N 1.508 116.079 114.554 0.029 0.000 2.889 25 T HA 0.614 4.968 4.350 0.008 0.000 0.315 25 T C -1.672 173.050 174.700 0.037 0.000 1.291 25 T CA -0.636 61.483 62.100 0.032 0.000 1.028 25 T CB 1.592 70.486 68.868 0.043 0.000 1.235 25 T HN 0.516 nan 8.240 nan 0.000 0.491 26 V N 2.106 122.039 119.914 0.031 0.000 2.604 26 V HA 0.615 4.740 4.120 0.008 0.000 0.305 26 V C 0.004 176.117 176.094 0.032 0.000 1.043 26 V CA -0.610 61.707 62.300 0.029 0.000 0.888 26 V CB 2.099 33.929 31.823 0.013 0.000 0.995 26 V HN 0.931 nan 8.190 nan 0.000 0.429 27 V N 5.498 125.434 119.914 0.037 0.000 3.342 27 V HA 0.389 4.514 4.120 0.008 0.000 0.322 27 V C 1.079 177.170 176.094 -0.005 0.000 1.370 27 V CA 0.735 63.059 62.300 0.039 0.000 1.170 27 V CB 0.232 32.096 31.823 0.068 0.000 1.101 27 V HN 0.909 nan 8.190 nan 0.000 0.442 28 G N -0.540 108.252 108.800 -0.013 0.000 3.678 28 G HA2 0.431 4.396 3.960 0.008 0.000 0.344 28 G HA3 0.431 4.396 3.960 0.008 0.000 0.344 28 G C 0.352 175.232 174.900 -0.033 0.000 1.450 28 G CA -0.046 45.033 45.100 -0.034 0.000 1.078 28 G HN 0.068 nan 8.290 nan 0.000 0.474 29 V N 2.022 121.915 119.914 -0.035 0.000 3.406 29 V HA 0.132 4.257 4.120 0.008 0.000 0.263 29 V C 2.077 178.143 176.094 -0.047 0.000 1.172 29 V CA 1.486 63.765 62.300 -0.036 0.000 1.140 29 V CB -0.189 31.612 31.823 -0.037 0.000 0.784 29 V HN 0.571 nan 8.190 nan 0.000 0.467 30 G N -0.991 107.775 108.800 -0.056 0.000 2.582 30 G HA2 0.178 4.143 3.960 0.008 0.000 0.232 30 G HA3 0.178 4.143 3.960 0.008 0.000 0.232 30 G C 0.741 175.582 174.900 -0.097 0.000 1.458 30 G CA -0.027 45.031 45.100 -0.070 0.000 1.062 30 G HN 0.209 nan 8.290 nan 0.000 0.566 31 Q N -0.782 118.942 119.800 -0.126 0.000 1.880 31 Q HA -0.261 4.084 4.340 0.008 0.000 0.243 31 Q C 2.863 178.744 176.000 -0.199 0.000 1.047 31 Q CA 2.738 58.420 55.803 -0.201 0.000 0.893 31 Q CB -1.710 26.904 28.738 -0.206 0.000 0.999 31 Q HN 0.424 nan 8.270 nan 0.000 0.419 32 V N 0.310 120.134 119.914 -0.151 0.000 2.250 32 V HA -0.266 3.859 4.120 0.008 0.000 0.250 32 V C 2.376 178.423 176.094 -0.078 0.000 1.060 32 V CA 2.494 64.731 62.300 -0.105 0.000 1.030 32 V CB -2.188 29.596 31.823 -0.065 0.000 0.643 32 V HN 0.533 nan 8.190 nan 0.000 0.445 33 G N -0.066 108.693 108.800 -0.068 0.000 2.672 33 G HA2 -0.350 3.615 3.960 0.008 0.000 0.218 33 G HA3 -0.350 3.615 3.960 0.008 0.000 0.218 33 G C 1.486 176.360 174.900 -0.043 0.000 1.238 33 G CA 1.993 47.066 45.100 -0.045 0.000 0.791 33 G HN 0.373 nan 8.290 nan 0.000 0.606 34 M N 1.342 120.905 119.600 -0.061 0.000 2.082 34 M HA 0.023 4.508 4.480 0.008 0.000 0.258 34 M C 2.970 179.253 176.300 -0.028 0.000 1.069 34 M CA 1.065 56.339 55.300 -0.044 0.000 1.102 34 M CB -1.429 31.135 32.600 -0.060 0.000 1.336 34 M HN 0.350 nan 8.290 nan 0.000 0.404 35 A N -0.533 122.234 122.820 -0.087 0.000 1.873 35 A HA -0.232 4.093 4.320 0.008 0.000 0.218 35 A C 2.535 180.138 177.584 0.033 0.000 1.193 35 A CA 2.159 54.178 52.037 -0.030 0.000 0.629 35 A CB -1.478 17.459 19.000 -0.104 0.000 0.826 35 A HN 0.588 nan 8.150 nan 0.000 0.447 36 C N -1.103 118.199 119.300 0.003 0.000 2.386 36 C HA -0.043 4.422 4.460 0.008 0.000 0.279 36 C C 3.296 178.301 174.990 0.025 0.000 1.208 36 C CA 1.115 60.144 59.018 0.017 0.000 1.747 36 C CB -1.626 26.117 27.740 0.005 0.000 2.046 36 C HN 0.744 nan 8.230 nan 0.000 0.453 37 A N 1.068 123.897 122.820 0.015 0.000 1.894 37 A HA -0.228 4.097 4.320 0.008 0.000 0.220 37 A C 1.980 179.585 177.584 0.036 0.000 1.237 37 A CA 2.481 54.530 52.037 0.020 0.000 0.660 37 A CB -0.754 18.252 19.000 0.010 0.000 0.835 37 A HN 0.532 nan 8.150 nan 0.000 0.461 38 I N -0.407 120.195 120.570 0.054 0.000 2.052 38 I HA -0.222 3.952 4.170 0.008 0.000 0.235 38 I C 2.729 178.884 176.117 0.064 0.000 1.046 38 I CA 1.999 63.343 61.300 0.073 0.000 1.308 38 I CB -1.777 36.293 38.000 0.117 0.000 1.031 38 I HN 0.316 nan 8.210 nan 0.000 0.395 39 S N 0.789 116.531 115.700 0.070 0.000 2.380 39 S HA -0.237 4.238 4.470 0.008 0.000 0.229 39 S C 2.123 176.747 174.600 0.040 0.000 1.050 39 S CA 1.762 59.995 58.200 0.056 0.000 1.100 39 S CB -0.456 62.778 63.200 0.056 0.000 0.984 39 S HN 0.336 nan 8.310 nan 0.000 0.434 40 I N 1.119 121.711 120.570 0.035 0.000 2.142 40 I HA -0.168 4.007 4.170 0.008 0.000 0.240 40 I C 1.858 177.992 176.117 0.029 0.000 1.078 40 I CA 1.206 62.523 61.300 0.028 0.000 1.343 40 I CB -0.235 37.778 38.000 0.023 0.000 1.046 40 I HN 0.278 nan 8.210 nan 0.000 0.405 41 L N 0.358 121.600 121.223 0.032 0.000 2.191 41 L HA -0.128 4.217 4.340 0.008 0.000 0.212 41 L C 2.493 179.387 176.870 0.041 0.000 1.103 41 L CA 1.954 56.815 54.840 0.034 0.000 0.769 41 L CB -2.103 39.978 42.059 0.036 0.000 0.908 41 L HN 0.296 nan 8.230 nan 0.000 0.438 42 G N -0.785 108.040 108.800 0.042 0.000 2.417 42 G HA2 -0.173 3.792 3.960 0.008 0.000 0.212 42 G HA3 -0.173 3.792 3.960 0.008 0.000 0.212 42 G C 1.775 176.694 174.900 0.031 0.000 1.187 42 G CA 0.216 45.340 45.100 0.041 0.000 0.804 42 G HN 0.204 nan 8.290 nan 0.000 0.534 43 K N -0.334 120.082 120.400 0.028 0.000 1.975 43 K HA -0.024 4.301 4.320 0.008 0.000 0.225 43 K C 0.392 177.005 176.600 0.022 0.000 1.050 43 K CA 1.625 57.925 56.287 0.022 0.000 0.992 43 K CB -0.212 32.300 32.500 0.021 0.000 0.738 43 K HN 0.277 nan 8.250 nan 0.000 0.446 44 S N -1.948 113.765 115.700 0.022 0.000 2.298 44 S HA 0.186 4.661 4.470 0.008 0.000 0.300 44 S C -0.861 173.750 174.600 0.019 0.000 0.642 44 S CA -0.602 57.611 58.200 0.021 0.000 0.761 44 S CB -0.665 62.546 63.200 0.019 0.000 1.181 44 S HN 0.217 nan 8.310 nan 0.000 0.475 45 L N 2.925 124.159 121.223 0.018 0.000 3.610 45 L HA 0.281 4.626 4.340 0.008 0.000 0.362 45 L C 0.868 177.747 176.870 0.016 0.000 1.003 45 L CA 0.781 55.631 54.840 0.016 0.000 1.443 45 L CB 0.096 42.164 42.059 0.016 0.000 2.184 45 L HN 0.780 nan 8.230 nan 0.000 0.613 46 T N -2.670 111.894 114.554 0.016 0.000 2.752 46 T HA 0.211 4.565 4.350 0.008 0.000 0.295 46 T C 0.446 175.154 174.700 0.014 0.000 0.923 46 T CA -0.071 62.038 62.100 0.015 0.000 1.112 46 T CB 1.286 70.162 68.868 0.014 0.000 0.884 46 T HN 0.000 nan 8.240 nan 0.000 0.525 47 D N 1.442 121.850 120.400 0.013 0.000 2.422 47 D HA 0.141 4.786 4.640 0.008 0.000 0.218 47 D C 0.207 176.513 176.300 0.011 0.000 1.047 47 D CA 0.375 54.383 54.000 0.012 0.000 0.885 47 D CB 0.467 41.275 40.800 0.013 0.000 1.035 47 D HN 0.647 nan 8.370 nan 0.000 0.502 48 E N 0.092 120.298 120.200 0.011 0.000 2.506 48 E HA 0.208 4.563 4.350 0.008 0.000 0.308 48 E C -1.883 174.722 176.600 0.009 0.000 0.931 48 E CA -0.605 55.800 56.400 0.009 0.000 0.800 48 E CB 1.390 31.096 29.700 0.010 0.000 1.292 48 E HN 0.083 nan 8.360 nan 0.000 0.401 49 L N 1.884 123.110 121.223 0.005 0.000 2.385 49 L HA 0.948 5.293 4.340 0.008 0.000 0.273 49 L C -1.443 175.426 176.870 -0.001 0.000 0.990 49 L CA -0.464 54.379 54.840 0.005 0.000 0.821 49 L CB 1.814 43.876 42.059 0.005 0.000 1.279 49 L HN 0.461 nan 8.230 nan 0.000 0.412 50 A N 4.743 127.564 122.820 0.002 0.000 2.350 50 A HA 0.886 5.211 4.320 0.008 0.000 0.324 50 A C -1.287 176.297 177.584 -0.001 0.000 1.118 50 A CA -0.515 51.520 52.037 -0.003 0.000 0.783 50 A CB 1.250 20.250 19.000 -0.000 0.000 1.236 50 A HN 1.234 nan 8.150 nan 0.000 0.457 51 L N 0.790 122.006 121.223 -0.012 0.000 2.431 51 L HA 0.956 5.301 4.340 0.008 0.000 0.266 51 L C -0.558 176.298 176.870 -0.024 0.000 0.978 51 L CA -1.000 53.833 54.840 -0.012 0.000 0.822 51 L CB 1.242 43.290 42.059 -0.019 0.000 1.310 51 L HN 1.523 nan 8.230 nan 0.000 0.409 52 V N 0.166 120.071 119.914 -0.016 0.000 3.234 52 V HA 0.837 4.962 4.120 0.008 0.000 0.280 52 V C -2.045 174.030 176.094 -0.032 0.000 1.580 52 V CA -0.062 62.214 62.300 -0.039 0.000 1.032 52 V CB 2.264 34.047 31.823 -0.068 0.000 1.203 52 V HN 1.023 nan 8.190 nan 0.000 0.459 53 D N 1.127 121.482 120.400 -0.076 0.000 2.838 53 D HA 0.419 5.064 4.640 0.008 0.000 0.334 53 D C -0.732 175.497 176.300 -0.119 0.000 1.315 53 D CA 0.039 53.999 54.000 -0.067 0.000 0.917 53 D CB 1.968 42.744 40.800 -0.041 0.000 1.435 53 D HN 0.521 nan 8.370 nan 0.000 0.517 54 V N 1.172 121.040 119.914 -0.077 0.000 3.219 54 V HA 0.231 4.356 4.120 0.008 0.000 0.377 54 V C -1.018 175.036 176.094 -0.068 0.000 1.275 54 V CA 0.363 62.614 62.300 -0.082 0.000 1.366 54 V CB -0.927 30.876 31.823 -0.033 0.000 1.282 54 V HN 0.179 nan 8.190 nan 0.000 0.487 55 L N 0.276 121.456 121.223 -0.071 0.000 2.381 55 L HA 0.608 4.953 4.340 0.008 0.000 0.268 55 L C 0.513 177.346 176.870 -0.062 0.000 0.997 55 L CA -0.343 54.462 54.840 -0.058 0.000 0.818 55 L CB 1.896 43.925 42.059 -0.051 0.000 1.310 55 L HN 0.160 nan 8.230 nan 0.000 0.416 56 E N 0.565 120.733 120.200 -0.052 0.000 2.192 56 E HA -0.033 4.321 4.350 0.008 0.000 0.196 56 E C 1.073 177.648 176.600 -0.042 0.000 0.922 56 E CA 0.426 56.796 56.400 -0.050 0.000 0.924 56 E CB -0.114 29.559 29.700 -0.044 0.000 0.911 56 E HN 0.628 nan 8.360 nan 0.000 0.478 57 D N 2.484 122.862 120.400 -0.036 0.000 2.157 57 D HA -0.246 4.399 4.640 0.008 0.000 0.197 57 D C 1.721 178.003 176.300 -0.030 0.000 0.995 57 D CA 1.284 55.266 54.000 -0.030 0.000 0.860 57 D CB -0.613 40.172 40.800 -0.025 0.000 1.016 57 D HN 0.054 nan 8.370 nan 0.000 0.452 58 K N -0.137 120.245 120.400 -0.031 0.000 2.097 58 K HA -0.214 4.111 4.320 0.008 0.000 0.214 58 K C 2.401 178.979 176.600 -0.036 0.000 1.052 58 K CA 1.324 57.592 56.287 -0.030 0.000 0.932 58 K CB -0.392 32.088 32.500 -0.033 0.000 0.716 58 K HN 0.050 nan 8.250 nan 0.000 0.455 59 L N 1.197 122.395 121.223 -0.042 0.000 1.957 59 L HA -0.329 4.016 4.340 0.008 0.000 0.228 59 L C 2.292 179.133 176.870 -0.048 0.000 1.086 59 L CA 1.941 56.752 54.840 -0.048 0.000 0.796 59 L CB -0.767 41.260 42.059 -0.053 0.000 0.900 59 L HN 0.079 nan 8.230 nan 0.000 0.439 60 K N -0.383 119.991 120.400 -0.043 0.000 2.013 60 K HA -0.223 4.102 4.320 0.008 0.000 0.225 60 K C 1.939 178.513 176.600 -0.044 0.000 1.056 60 K CA 2.046 58.309 56.287 -0.040 0.000 0.971 60 K CB -1.347 31.136 32.500 -0.028 0.000 0.731 60 K HN 0.432 nan 8.250 nan 0.000 0.450 61 G N 0.483 109.264 108.800 -0.032 0.000 2.459 61 G HA2 -0.288 3.677 3.960 0.008 0.000 0.217 61 G HA3 -0.288 3.677 3.960 0.008 0.000 0.217 61 G C 1.369 176.244 174.900 -0.043 0.000 1.183 61 G CA 1.014 46.098 45.100 -0.026 0.000 0.776 61 G HN 0.314 nan 8.290 nan 0.000 0.552 62 E N 0.003 120.179 120.200 -0.041 0.000 2.049 62 E HA -0.231 4.124 4.350 0.008 0.000 0.198 62 E C 2.390 178.948 176.600 -0.070 0.000 1.007 62 E CA 1.427 57.800 56.400 -0.044 0.000 0.809 62 E CB -0.557 29.119 29.700 -0.040 0.000 0.749 62 E HN 0.579 nan 8.360 nan 0.000 0.450 63 M N -0.456 119.093 119.600 -0.085 0.000 2.108 63 M HA -0.213 4.272 4.480 0.008 0.000 0.261 63 M C 2.231 178.402 176.300 -0.215 0.000 1.066 63 M CA 1.400 56.631 55.300 -0.115 0.000 1.107 63 M CB -0.074 32.467 32.600 -0.098 0.000 1.356 63 M HN 0.036 nan 8.290 nan 0.000 0.406 64 M N 1.019 120.461 119.600 -0.263 0.000 2.089 64 M HA -0.287 4.197 4.480 0.008 0.000 0.257 64 M C 1.777 177.572 176.300 -0.843 0.000 1.071 64 M CA 2.189 57.132 55.300 -0.595 0.000 1.096 64 M CB -0.739 31.708 32.600 -0.255 0.000 1.330 64 M HN 0.393 nan 8.290 nan 0.000 0.403 65 D N -0.636 119.596 120.400 -0.279 0.000 2.097 65 D HA -0.120 4.524 4.640 0.008 0.000 0.197 65 D C 1.871 178.121 176.300 -0.085 0.000 0.984 65 D CA 1.081 55.037 54.000 -0.073 0.000 0.826 65 D CB 0.043 40.851 40.800 0.013 0.000 0.973 65 D HN 0.137 nan 8.370 nan 0.000 0.460 66 L N 1.156 122.318 121.223 -0.102 0.000 1.955 66 L HA -0.153 4.191 4.340 0.008 0.000 0.213 66 L C 2.606 179.424 176.870 -0.087 0.000 1.072 66 L CA 1.505 56.309 54.840 -0.060 0.000 0.755 66 L CB -1.659 40.367 42.059 -0.054 0.000 0.888 66 L HN 0.212 nan 8.230 nan 0.000 0.432 67 Q N -0.970 118.734 119.800 -0.160 0.000 2.133 67 Q HA -0.260 4.085 4.340 0.008 0.000 0.208 67 Q C 2.181 178.143 176.000 -0.063 0.000 0.991 67 Q CA 2.179 57.903 55.803 -0.132 0.000 0.867 67 Q CB -0.116 28.515 28.738 -0.178 0.000 0.911 67 Q HN 0.655 nan 8.270 nan 0.000 0.417 68 H N -1.829 117.203 119.070 -0.064 0.000 2.321 68 H HA -0.090 4.470 4.556 0.007 0.000 0.300 68 H C 2.080 177.289 175.328 -0.199 0.000 1.087 68 H CA 0.443 56.425 56.048 -0.109 0.000 1.319 68 H CB -0.314 29.404 29.762 -0.074 0.000 1.379 68 H HN 0.427 nan 8.280 nan 0.000 0.501 69 G N 0.333 109.126 108.800 -0.012 0.000 2.547 69 G HA2 -0.379 3.586 3.960 0.008 0.000 0.221 69 G HA3 -0.379 3.586 3.960 0.008 0.000 0.221 69 G C 1.645 176.417 174.900 -0.214 0.000 1.140 69 G CA 1.251 46.306 45.100 -0.076 0.000 0.760 69 G HN 0.386 nan 8.290 nan 0.000 0.583 70 S N 0.147 115.790 115.700 -0.095 0.000 2.498 70 S HA -0.390 4.085 4.470 0.008 0.000 0.391 70 S C 2.028 176.568 174.600 -0.099 0.000 1.216 70 S CA 2.406 60.557 58.200 -0.081 0.000 1.870 70 S CB -0.876 62.280 63.200 -0.074 0.000 1.585 70 S HN 1.007 nan 8.310 nan 0.000 0.491 71 L N 0.191 121.286 121.223 -0.214 0.000 2.642 71 L HA 0.165 4.509 4.340 0.008 0.000 0.236 71 L C 1.554 178.429 176.870 0.010 0.000 1.169 71 L CA 1.579 56.327 54.840 -0.154 0.000 0.851 71 L CB -0.522 41.406 42.059 -0.218 0.000 0.968 71 L HN 0.475 nan 8.230 nan 0.000 0.453 72 F N -1.042 118.921 119.950 0.021 0.000 2.582 72 F HA 0.250 4.780 4.527 0.004 0.000 0.290 72 F C 0.836 176.645 175.800 0.014 0.000 1.115 72 F CA -0.821 57.189 58.000 0.016 0.000 1.445 72 F CB 0.499 39.510 39.000 0.019 0.000 1.126 72 F HN 0.167 nan 8.300 nan 0.000 0.574 73 L N 0.522 121.854 121.223 0.183 0.000 2.323 73 L HA 0.384 4.728 4.340 0.008 0.000 0.265 73 L C -0.850 176.059 176.870 0.065 0.000 1.012 73 L CA -0.640 54.264 54.840 0.107 0.000 0.820 73 L CB 1.631 43.746 42.059 0.093 0.000 1.334 73 L HN -0.102 nan 8.230 nan 0.000 0.427 74 Q N 2.606 122.436 119.800 0.050 0.000 2.465 74 Q HA 0.439 4.783 4.340 0.008 0.000 0.237 74 Q C -1.036 174.979 176.000 0.025 0.000 1.051 74 Q CA -0.311 55.513 55.803 0.033 0.000 0.874 74 Q CB 0.393 29.150 28.738 0.031 0.000 1.207 74 Q HN 0.691 nan 8.270 nan 0.000 0.508 75 T N -0.616 113.950 114.554 0.019 0.000 3.578 75 T HA 0.287 4.642 4.350 0.008 0.000 0.329 75 T C -1.955 172.750 174.700 0.007 0.000 0.913 75 T CA -0.981 61.127 62.100 0.014 0.000 1.029 75 T CB 1.557 70.435 68.868 0.016 0.000 1.045 75 T HN 0.166 nan 8.240 nan 0.000 0.460 76 P HA 0.025 nan 4.420 nan 0.000 0.208 76 P C 0.075 177.374 177.300 -0.002 0.000 1.195 76 P CA 0.985 64.086 63.100 0.002 0.000 0.927 76 P CB 0.206 31.908 31.700 0.004 0.000 0.778 77 K N 0.048 120.447 120.400 -0.002 0.000 2.206 77 K HA 0.459 4.784 4.320 0.008 0.000 0.264 77 K C -0.534 176.061 176.600 -0.008 0.000 0.967 77 K CA -0.654 55.630 56.287 -0.006 0.000 0.844 77 K CB 0.569 33.066 32.500 -0.005 0.000 1.099 77 K HN 0.093 nan 8.250 nan 0.000 0.441 78 I N 4.552 125.114 120.570 -0.014 0.000 2.468 78 I HA 0.395 4.570 4.170 0.008 0.000 0.285 78 I C -1.520 174.582 176.117 -0.025 0.000 1.039 78 I CA -0.725 60.564 61.300 -0.018 0.000 1.074 78 I CB 1.353 39.340 38.000 -0.021 0.000 1.228 78 I HN 0.292 nan 8.210 nan 0.000 0.436 79 V N 6.970 126.869 119.914 -0.025 0.000 2.539 79 V HA 0.857 4.981 4.120 0.008 0.000 0.292 79 V C 0.589 176.659 176.094 -0.040 0.000 1.045 79 V CA -0.345 61.936 62.300 -0.032 0.000 0.945 79 V CB 1.275 33.079 31.823 -0.033 0.000 0.993 79 V HN 0.943 nan 8.190 nan 0.000 0.464 80 A N 4.028 126.820 122.820 -0.047 0.000 2.413 80 A HA 0.938 5.263 4.320 0.008 0.000 0.307 80 A C -0.472 177.075 177.584 -0.062 0.000 1.087 80 A CA -0.509 51.495 52.037 -0.054 0.000 0.750 80 A CB 1.883 20.850 19.000 -0.055 0.000 1.296 80 A HN 0.803 nan 8.150 nan 0.000 0.423 84 D N 2.543 122.652 120.400 -0.485 0.000 5.091 84 D HA -0.018 4.626 4.640 0.008 0.000 0.225 84 D C -1.230 174.447 176.300 -1.037 0.000 1.883 84 D CA 0.499 54.172 54.000 -0.546 0.000 0.609 84 D CB -0.161 40.530 40.800 -0.181 0.000 3.104 84 D HN 0.440 nan 8.370 nan 0.000 0.316 85 Y N -0.038 120.223 120.300 -0.065 0.000 3.420 85 Y HA 0.243 4.797 4.550 0.007 0.000 0.232 85 Y C 1.055 176.571 175.900 -0.640 0.000 0.868 85 Y CA 0.383 58.402 58.100 -0.135 0.000 1.222 85 Y CB -0.313 38.194 38.460 0.079 0.000 1.284 85 Y HN 0.204 nan 8.280 nan 0.000 0.693 86 S N -1.695 113.640 115.700 -0.608 0.000 2.324 86 S HA -0.056 4.419 4.470 0.008 0.000 0.210 86 S C 1.783 175.966 174.600 -0.696 0.000 1.027 86 S CA 1.022 58.543 58.200 -1.133 0.000 0.945 86 S CB -0.904 62.047 63.200 -0.416 0.000 0.908 86 S HN 0.061 nan 8.310 nan 0.000 0.496 87 V N 2.505 122.225 119.914 -0.322 0.000 2.232 87 V HA -0.298 3.827 4.120 0.008 0.000 0.251 87 V C 2.750 178.771 176.094 -0.121 0.000 1.048 87 V CA 2.602 64.800 62.300 -0.170 0.000 1.029 87 V CB -2.222 29.535 31.823 -0.111 0.000 0.658 87 V HN 0.679 nan 8.190 nan 0.000 0.464 88 T N -0.152 114.351 114.554 -0.085 0.000 2.873 88 T HA -0.404 3.951 4.350 0.008 0.000 0.258 88 T C 1.770 176.477 174.700 0.011 0.000 1.024 88 T CA 3.211 65.301 62.100 -0.017 0.000 1.165 88 T CB -0.741 68.144 68.868 0.029 0.000 0.827 88 T HN 1.047 nan 8.240 nan 0.000 0.495 89 A N 1.554 124.376 122.820 0.003 0.000 1.861 89 A HA -0.294 4.031 4.320 0.008 0.000 0.248 89 A C 1.132 178.761 177.584 0.074 0.000 2.075 89 A CA 2.362 54.459 52.037 0.100 0.000 0.818 89 A CB -1.749 17.334 19.000 0.138 0.000 0.844 89 A HN 0.774 nan 8.150 nan 0.000 0.498 90 N N 0.161 118.891 118.700 0.051 0.000 2.090 90 N HA 0.195 4.939 4.740 0.008 0.000 0.287 90 N C 0.053 175.587 175.510 0.040 0.000 1.383 90 N CA 0.718 53.793 53.050 0.041 0.000 0.899 90 N CB -0.014 38.489 38.487 0.026 0.000 1.251 90 N HN 0.834 nan 8.380 nan 0.000 0.492 91 S N 1.275 117.003 115.700 0.047 0.000 2.815 91 S HA 0.551 5.026 4.470 0.008 0.000 0.296 91 S C -0.258 174.366 174.600 0.040 0.000 1.224 91 S CA -0.682 57.544 58.200 0.043 0.000 0.938 91 S CB 1.680 64.910 63.200 0.050 0.000 1.285 91 S HN 0.293 nan 8.310 nan 0.000 0.549 92 K N -0.931 119.491 120.400 0.037 0.000 3.156 92 K HA 0.393 4.718 4.320 0.008 0.000 0.253 92 K C -0.774 175.841 176.600 0.024 0.000 2.437 92 K CA 0.101 56.405 56.287 0.029 0.000 1.524 92 K CB 0.135 32.648 32.500 0.021 0.000 2.703 92 K HN 0.667 nan 8.250 nan 0.000 0.495 93 I N 3.662 124.246 120.570 0.022 0.000 2.354 93 I HA 0.245 4.420 4.170 0.008 0.000 0.292 93 I C -0.321 175.816 176.117 0.033 0.000 0.989 93 I CA -0.843 60.470 61.300 0.021 0.000 1.188 93 I CB 1.772 39.779 38.000 0.012 0.000 1.342 93 I HN -0.006 nan 8.210 nan 0.000 0.457 94 V N 6.245 126.184 119.914 0.041 0.000 2.841 94 V HA 0.808 4.933 4.120 0.008 0.000 0.310 94 V C -0.942 175.191 176.094 0.064 0.000 1.090 94 V CA -0.553 61.780 62.300 0.054 0.000 0.930 94 V CB 2.003 33.863 31.823 0.063 0.000 1.014 94 V HN 0.463 nan 8.190 nan 0.000 0.425 95 V N 2.585 122.540 119.914 0.068 0.000 2.760 95 V HA 0.937 5.061 4.120 0.008 0.000 0.309 95 V C -0.327 175.818 176.094 0.085 0.000 1.077 95 V CA -0.318 62.031 62.300 0.081 0.000 0.910 95 V CB 1.161 33.020 31.823 0.060 0.000 1.008 95 V HN 2.004 nan 8.190 nan 0.000 0.424 96 V N 2.273 122.262 119.914 0.125 0.000 2.680 96 V HA 0.765 4.889 4.120 0.008 0.000 0.309 96 V C 0.082 176.157 176.094 -0.032 0.000 1.052 96 V CA 0.711 63.038 62.300 0.046 0.000 0.908 96 V CB 2.007 33.867 31.823 0.061 0.000 1.001 96 V HN 1.044 nan 8.190 nan 0.000 0.431 97 T N 3.721 118.191 114.554 -0.140 0.000 3.556 97 T HA 0.710 5.065 4.350 0.008 0.000 0.204 97 T C 0.502 175.015 174.700 -0.313 0.000 0.896 97 T CA 0.717 62.729 62.100 -0.146 0.000 1.380 97 T CB 0.182 69.005 68.868 -0.075 0.000 1.584 97 T HN 2.392 nan 8.240 nan 0.000 0.411 98 A N 0.777 123.466 122.820 -0.219 0.000 2.351 98 A HA 0.308 4.633 4.320 0.008 0.000 0.603 98 A C 0.415 177.918 177.584 -0.135 0.000 0.487 98 A CA 0.085 51.995 52.037 -0.213 0.000 0.336 98 A CB -1.661 17.109 19.000 -0.384 0.000 3.458 98 A HN 1.056 nan 8.150 nan 0.000 0.488 99 G N 1.284 110.028 108.800 -0.093 0.000 2.148 99 G HA2 0.488 4.453 3.960 0.008 0.000 0.275 99 G HA3 0.488 4.453 3.960 0.008 0.000 0.275 99 G C 1.146 176.012 174.900 -0.056 0.000 0.979 99 G CA 1.162 46.220 45.100 -0.070 0.000 1.154 99 G HN 2.469 nan 8.290 nan 0.000 0.377 100 V N 0.227 120.111 119.914 -0.050 0.000 5.547 100 V HA 0.237 4.362 4.120 0.008 0.000 0.110 100 V C 1.748 177.823 176.094 -0.031 0.000 1.177 100 V CA 1.279 63.560 62.300 -0.031 0.000 0.832 100 V CB -0.781 31.031 31.823 -0.019 0.000 1.026 100 V HN 1.107 nan 8.190 nan 0.000 0.686 101 R N 0.622 121.105 120.500 -0.029 0.000 2.306 101 R HA -0.464 3.880 4.340 0.008 0.000 0.154 101 R C 1.579 177.863 176.300 -0.025 0.000 0.920 101 R CA 3.325 59.409 56.100 -0.026 0.000 1.435 101 R CB -1.798 28.478 30.300 -0.041 0.000 0.519 101 R HN 0.661 nan 8.270 nan 0.000 0.580 102 Q N 0.013 119.792 119.800 -0.034 0.000 2.596 102 Q HA 0.398 4.742 4.340 0.008 0.000 0.190 102 Q C 0.012 175.991 176.000 -0.035 0.000 0.905 102 Q CA 1.225 57.005 55.803 -0.038 0.000 0.846 102 Q CB 0.578 29.290 28.738 -0.043 0.000 1.117 102 Q HN 0.524 nan 8.270 nan 0.000 0.630 106 G N 0.666 109.404 108.800 -0.103 0.000 2.834 106 G HA2 0.211 4.176 3.960 0.008 0.000 0.204 106 G HA3 0.211 4.176 3.960 0.008 0.000 0.204 106 G C 0.932 175.656 174.900 -0.293 0.000 1.176 106 G CA 0.514 45.522 45.100 -0.154 0.000 0.818 106 G HN 0.033 nan 8.290 nan 0.000 0.638 107 E N -0.705 119.320 120.200 -0.292 0.000 4.519 107 E HA 0.271 4.626 4.350 0.008 0.000 0.154 107 E C -0.370 176.139 176.600 -0.153 0.000 1.223 107 E CA -0.469 55.622 56.400 -0.515 0.000 0.738 107 E CB 0.316 29.781 29.700 -0.391 0.000 2.288 107 E HN 0.083 nan 8.360 nan 0.000 0.487 108 S N 3.440 119.142 115.700 0.003 0.000 3.106 108 S HA -0.046 4.429 4.470 0.008 0.000 0.363 108 S C -0.304 174.330 174.600 0.056 0.000 1.191 108 S CA 0.178 58.450 58.200 0.120 0.000 1.191 108 S CB -0.402 62.846 63.200 0.080 0.000 0.884 108 S HN 0.148 nan 8.310 nan 0.000 0.526 109 R N 2.316 122.856 120.500 0.067 0.000 2.505 109 R HA -0.100 4.245 4.340 0.008 0.000 0.274 109 R C 0.243 176.534 176.300 -0.015 0.000 0.955 109 R CA -0.085 56.006 56.100 -0.015 0.000 1.109 109 R CB -0.262 29.980 30.300 -0.097 0.000 0.890 109 R HN 0.542 nan 8.270 nan 0.000 0.415 110 L N 3.758 124.968 121.223 -0.021 0.000 5.843 110 L HA -0.241 4.104 4.340 0.008 0.000 0.338 110 L C 1.503 178.370 176.870 -0.005 0.000 1.511 110 L CA 0.947 55.782 54.840 -0.009 0.000 0.980 110 L CB -1.688 40.371 42.059 0.000 0.000 1.580 110 L HN 0.692 nan 8.230 nan 0.000 0.314 111 N N 1.380 120.078 118.700 -0.003 0.000 2.111 111 N HA -0.220 4.525 4.740 0.008 0.000 0.197 111 N C 1.174 176.682 175.510 -0.003 0.000 1.011 111 N CA 1.016 54.064 53.050 -0.003 0.000 0.880 111 N CB -0.161 38.327 38.487 0.002 0.000 1.031 111 N HN 0.613 nan 8.380 nan 0.000 0.444 112 L N -1.317 119.910 121.223 0.007 0.000 2.428 112 L HA 0.107 4.452 4.340 0.008 0.000 0.266 112 L C 1.341 178.229 176.870 0.029 0.000 1.269 112 L CA -0.118 54.733 54.840 0.018 0.000 0.821 112 L CB 0.245 42.320 42.059 0.027 0.000 1.095 112 L HN 0.049 nan 8.230 nan 0.000 0.559 113 V N -4.607 115.335 119.914 0.045 0.000 3.051 113 V HA -0.048 4.077 4.120 0.008 0.000 0.244 113 V C 1.794 177.933 176.094 0.075 0.000 1.746 113 V CA 0.330 62.669 62.300 0.066 0.000 1.010 113 V CB -0.617 31.237 31.823 0.052 0.000 0.967 113 V HN 1.030 nan 8.190 nan 0.000 0.393 114 Q N 3.870 123.705 119.800 0.058 0.000 1.928 114 Q HA -0.355 3.990 4.340 0.008 0.000 0.223 114 Q C 2.160 178.202 176.000 0.070 0.000 1.042 114 Q CA 2.935 58.773 55.803 0.058 0.000 0.892 114 Q CB -1.213 27.550 28.738 0.042 0.000 1.001 114 Q HN 0.880 nan 8.270 nan 0.000 0.419 115 R N 0.969 121.508 120.500 0.064 0.000 2.323 115 R HA 0.068 4.412 4.340 0.008 0.000 0.198 115 R C 1.549 177.906 176.300 0.095 0.000 0.988 115 R CA 0.871 57.014 56.100 0.071 0.000 1.041 115 R CB -0.294 30.035 30.300 0.049 0.000 0.926 115 R HN 0.423 nan 8.270 nan 0.000 0.476 116 N N 1.209 119.972 118.700 0.105 0.000 2.173 116 N HA -0.140 4.605 4.740 0.008 0.000 0.184 116 N C 1.998 177.624 175.510 0.193 0.000 1.025 116 N CA 1.641 54.781 53.050 0.150 0.000 0.852 116 N CB 0.127 38.705 38.487 0.152 0.000 0.998 116 N HN 0.170 nan 8.380 nan 0.000 0.427 117 V N 0.423 120.429 119.914 0.153 0.000 2.252 117 V HA -0.319 3.805 4.120 0.008 0.000 0.255 117 V C 1.930 178.128 176.094 0.174 0.000 1.071 117 V CA 2.144 64.526 62.300 0.137 0.000 1.050 117 V CB -1.377 30.502 31.823 0.094 0.000 0.654 117 V HN 0.235 nan 8.190 nan 0.000 0.448 118 N N 0.507 119.327 118.700 0.200 0.000 2.007 118 N HA -0.158 4.587 4.740 0.008 0.000 0.197 118 N C 1.775 177.503 175.510 0.363 0.000 1.050 118 N CA 1.938 55.185 53.050 0.327 0.000 0.856 118 N CB -0.966 37.683 38.487 0.270 0.000 1.050 118 N HN 0.340 nan 8.380 nan 0.000 0.423 119 V N -0.161 119.891 119.914 0.230 0.000 2.439 119 V HA -0.266 3.859 4.120 0.008 0.000 0.253 119 V C 1.772 177.949 176.094 0.138 0.000 1.074 119 V CA 1.642 64.035 62.300 0.155 0.000 1.076 119 V CB -0.472 31.388 31.823 0.061 0.000 0.664 119 V HN 0.296 nan 8.190 nan 0.000 0.461 120 F N -0.314 119.701 119.950 0.107 0.000 2.220 120 F HA -0.024 4.507 4.527 0.007 0.000 0.290 120 F C 2.327 178.148 175.800 0.036 0.000 1.080 120 F CA 1.263 59.303 58.000 0.066 0.000 1.318 120 F CB -0.059 38.969 39.000 0.046 0.000 1.063 120 F HN -0.012 nan 8.300 nan 0.000 0.498 121 K N 0.054 120.587 120.400 0.220 0.000 2.034 121 K HA -0.230 4.095 4.320 0.008 0.000 0.214 121 K C 1.573 178.111 176.600 -0.104 0.000 1.051 121 K CA 2.104 58.379 56.287 -0.021 0.000 0.931 121 K CB -0.676 31.669 32.500 -0.258 0.000 0.715 121 K HN 0.166 nan 8.250 nan 0.000 0.446 122 F N 0.588 120.578 119.950 0.067 0.000 2.664 122 F HA -0.077 4.455 4.527 0.007 0.000 0.297 122 F C 1.984 177.832 175.800 0.081 0.000 1.164 122 F CA 0.551 58.596 58.000 0.073 0.000 1.472 122 F CB -0.134 38.920 39.000 0.090 0.000 1.108 122 F HN 0.132 nan 8.300 nan 0.000 0.596 123 I N 0.325 120.974 120.570 0.132 0.000 2.962 123 I HA -0.114 4.061 4.170 0.008 0.000 0.246 123 I C 2.384 178.207 176.117 -0.490 0.000 1.091 123 I CA 0.607 61.847 61.300 -0.100 0.000 1.469 123 I CB -0.267 37.787 38.000 0.089 0.000 1.324 123 I HN -0.041 nan 8.210 nan 0.000 0.461 124 I N 2.353 122.834 120.570 -0.148 0.000 2.091 124 I HA -0.131 4.044 4.170 0.008 0.000 0.239 124 I C -0.585 175.444 176.117 -0.148 0.000 1.061 124 I CA 1.615 62.843 61.300 -0.120 0.000 1.317 124 I CB -3.547 34.469 38.000 0.025 0.000 1.031 124 I HN 0.165 nan 8.210 nan 0.000 0.401 125 P HA -0.147 nan 4.420 nan 0.000 0.226 125 P C 1.471 178.715 177.300 -0.094 0.000 1.146 125 P CA 1.471 64.508 63.100 -0.105 0.000 0.773 125 P CB 0.063 31.693 31.700 -0.118 0.000 0.772 126 Q N -0.079 119.632 119.800 -0.149 0.000 1.990 126 Q HA -0.010 4.335 4.340 0.008 0.000 0.195 126 Q C 2.206 178.244 176.000 0.064 0.000 0.977 126 Q CA 0.685 56.466 55.803 -0.037 0.000 0.828 126 Q CB -1.332 27.327 28.738 -0.132 0.000 0.896 126 Q HN 0.108 nan 8.270 nan 0.000 0.447 127 I N 0.177 120.673 120.570 -0.124 0.000 2.145 127 I HA -0.251 3.924 4.170 0.008 0.000 0.244 127 I C 2.001 178.185 176.117 0.112 0.000 1.075 127 I CA 1.789 63.129 61.300 0.066 0.000 1.332 127 I CB -0.831 37.151 38.000 -0.029 0.000 1.033 127 I HN 0.221 nan 8.210 nan 0.000 0.410 128 V N 2.358 122.287 119.914 0.025 0.000 2.324 128 V HA -0.358 3.767 4.120 0.008 0.000 0.250 128 V C 2.706 178.810 176.094 0.016 0.000 1.060 128 V CA 2.756 65.070 62.300 0.022 0.000 1.042 128 V CB -0.607 31.209 31.823 -0.013 0.000 0.650 128 V HN 0.615 nan 8.190 nan 0.000 0.450 129 K N -0.952 119.430 120.400 -0.029 0.000 2.026 129 K HA -0.185 4.140 4.320 0.008 0.000 0.208 129 K C 2.075 178.613 176.600 -0.103 0.000 1.048 129 K CA 2.167 58.383 56.287 -0.118 0.000 0.929 129 K CB -0.678 31.671 32.500 -0.252 0.000 0.713 129 K HN 0.546 nan 8.250 nan 0.000 0.439 130 Y N 2.032 122.345 120.300 0.022 0.000 2.224 130 Y HA -0.118 4.437 4.550 0.008 0.000 0.289 130 Y C 0.993 176.911 175.900 0.030 0.000 1.146 130 Y CA 0.761 58.881 58.100 0.033 0.000 1.182 130 Y CB -0.019 38.473 38.460 0.053 0.000 0.983 130 Y HN 0.025 nan 8.280 nan 0.000 0.524 131 S N -0.682 115.129 115.700 0.184 0.000 2.536 131 S HA 0.301 4.776 4.470 0.008 0.000 0.287 131 S C -0.608 174.042 174.600 0.083 0.000 1.101 131 S CA -1.234 57.037 58.200 0.117 0.000 0.950 131 S CB 1.492 64.759 63.200 0.111 0.000 1.056 131 S HN 0.248 nan 8.310 nan 0.000 0.481 132 N N 0.526 119.266 118.700 0.065 0.000 2.722 132 N HA -0.164 4.581 4.740 0.008 0.000 0.274 132 N C 0.138 175.699 175.510 0.086 0.000 0.987 132 N CA 1.126 54.225 53.050 0.082 0.000 0.817 132 N CB -1.855 36.672 38.487 0.067 0.000 0.921 132 N HN 0.981 nan 8.380 nan 0.000 0.565 133 C N -1.939 117.414 119.300 0.090 0.000 3.295 133 C HA 0.873 5.338 4.460 0.008 0.000 0.370 133 C C -0.413 174.601 174.990 0.039 0.000 1.974 133 C CA -1.180 57.873 59.018 0.059 0.000 1.282 133 C CB 1.439 29.211 27.740 0.053 0.000 2.380 133 C HN 0.381 nan 8.230 nan 0.000 0.443 134 I N -0.110 120.465 120.570 0.009 0.000 2.730 134 I HA 0.645 4.820 4.170 0.008 0.000 0.298 134 I C -1.186 174.943 176.117 0.019 0.000 1.089 134 I CA -1.122 60.169 61.300 -0.015 0.000 1.041 134 I CB 1.405 39.358 38.000 -0.077 0.000 1.235 134 I HN 0.897 nan 8.210 nan 0.000 0.423 135 I N 5.396 125.986 120.570 0.035 0.000 2.406 135 I HA 0.425 4.599 4.170 0.008 0.000 0.290 135 I C -0.575 175.574 176.117 0.053 0.000 0.999 135 I CA -0.871 60.461 61.300 0.053 0.000 1.124 135 I CB 1.840 39.881 38.000 0.068 0.000 1.289 135 I HN 0.456 nan 8.210 nan 0.000 0.441 136 I N 8.486 129.092 120.570 0.061 0.000 2.287 136 I HA 0.203 4.378 4.170 0.008 0.000 0.290 136 I C -0.331 175.849 176.117 0.105 0.000 1.069 136 I CA -0.465 60.872 61.300 0.062 0.000 1.237 136 I CB 1.107 39.134 38.000 0.045 0.000 1.418 136 I HN 0.178 nan 8.210 nan 0.000 0.481 137 V N 7.819 127.794 119.914 0.103 0.000 2.383 137 V HA 0.286 4.411 4.120 0.008 0.000 0.275 137 V C 0.178 176.371 176.094 0.165 0.000 1.036 137 V CA -0.446 61.950 62.300 0.158 0.000 0.889 137 V CB 1.794 33.620 31.823 0.006 0.000 0.985 137 V HN 0.472 nan 8.190 nan 0.000 0.459 138 V N 2.804 122.864 119.914 0.244 0.000 2.604 138 V HA 0.888 5.012 4.120 0.008 0.000 0.305 138 V C -0.094 176.127 176.094 0.212 0.000 1.043 138 V CA -0.510 61.893 62.300 0.172 0.000 0.888 138 V CB 1.677 33.567 31.823 0.113 0.000 0.995 138 V HN 0.778 nan 8.190 nan 0.000 0.429 139 S N 3.740 119.525 115.700 0.143 0.000 2.198 139 S HA 0.213 4.688 4.470 0.008 0.000 0.274 139 S C 0.227 174.857 174.600 0.050 0.000 0.714 139 S CA -0.422 57.853 58.200 0.126 0.000 0.863 139 S CB -0.227 63.145 63.200 0.286 0.000 1.258 139 S HN 1.073 nan 8.310 nan 0.000 0.412 140 N N 2.286 120.968 118.700 -0.029 0.000 1.154 140 N HA -0.192 4.553 4.740 0.008 0.000 0.135 140 N C -2.388 173.080 175.510 -0.070 0.000 0.562 140 N CA 1.736 54.724 53.050 -0.103 0.000 0.947 140 N CB -1.577 36.875 38.487 -0.059 0.000 1.354 140 N HN 0.509 nan 8.380 nan 0.000 0.505 141 P HA 0.020 nan 4.420 nan 0.000 0.257 141 P C 1.252 178.529 177.300 -0.038 0.000 1.359 141 P CA 0.313 63.384 63.100 -0.049 0.000 1.239 141 P CB -0.429 31.225 31.700 -0.077 0.000 1.549 142 V N 1.674 121.590 119.914 0.004 0.000 2.282 142 V HA -0.329 3.795 4.120 0.008 0.000 0.249 142 V C 1.568 177.646 176.094 -0.026 0.000 1.057 142 V CA 2.160 64.471 62.300 0.018 0.000 1.032 142 V CB -1.740 30.119 31.823 0.059 0.000 0.645 142 V HN 0.203 nan 8.190 nan 0.000 0.447 143 D N 0.749 121.103 120.400 -0.076 0.000 2.212 143 D HA -0.215 4.430 4.640 0.008 0.000 0.197 143 D C 2.190 178.387 176.300 -0.172 0.000 1.004 143 D CA 2.018 55.930 54.000 -0.146 0.000 0.864 143 D CB -0.482 40.120 40.800 -0.330 0.000 1.027 143 D HN 0.243 nan 8.370 nan 0.000 0.455 144 I N 0.176 120.560 120.570 -0.310 0.000 2.267 144 I HA -0.293 3.882 4.170 0.008 0.000 0.239 144 I C 2.041 178.113 176.117 -0.076 0.000 0.984 144 I CA 1.651 62.795 61.300 -0.260 0.000 1.272 144 I CB -0.679 37.221 38.000 -0.168 0.000 0.976 144 I HN 0.147 nan 8.210 nan 0.000 0.407 145 L N -0.374 120.827 121.223 -0.037 0.000 2.179 145 L HA -0.093 4.252 4.340 0.008 0.000 0.208 145 L C 2.603 179.491 176.870 0.030 0.000 1.096 145 L CA 1.902 56.715 54.840 -0.046 0.000 0.779 145 L CB -2.114 39.826 42.059 -0.199 0.000 0.922 145 L HN 0.339 nan 8.230 nan 0.000 0.443 146 T N -0.411 114.186 114.554 0.073 0.000 2.635 146 T HA -0.319 4.035 4.350 0.008 0.000 0.267 146 T C 1.996 176.912 174.700 0.359 0.000 1.040 146 T CA 2.063 64.243 62.100 0.134 0.000 1.156 146 T CB -0.403 68.515 68.868 0.083 0.000 0.863 146 T HN 0.524 nan 8.240 nan 0.000 0.430 147 Y N 1.106 121.572 120.300 0.277 0.000 2.439 147 Y HA 0.111 4.665 4.550 0.007 0.000 0.292 147 Y C 2.239 178.457 175.900 0.530 0.000 1.130 147 Y CA 0.747 59.295 58.100 0.747 0.000 1.254 147 Y CB -0.211 38.596 38.460 0.578 0.000 1.000 147 Y HN 0.170 nan 8.280 nan 0.000 0.554 148 V N 1.114 121.504 119.914 0.792 0.000 2.302 148 V HA -0.037 4.087 4.120 0.008 0.000 0.243 148 V C 2.380 178.494 176.094 0.033 0.000 1.036 148 V CA 1.783 64.285 62.300 0.337 0.000 1.020 148 V CB -1.056 30.914 31.823 0.245 0.000 0.657 148 V HN 0.456 nan 8.190 nan 0.000 0.453 149 A N 0.200 123.026 122.820 0.010 0.000 1.835 149 A HA -0.232 4.093 4.320 0.008 0.000 0.215 149 A C 2.040 179.632 177.584 0.014 0.000 1.199 149 A CA 2.234 54.232 52.037 -0.065 0.000 0.615 149 A CB -1.609 17.332 19.000 -0.098 0.000 0.838 149 A HN 1.024 nan 8.150 nan 0.000 0.444 150 W N 0.935 122.201 121.300 -0.058 0.000 2.289 150 W HA -0.315 4.349 4.660 0.008 0.000 0.331 150 W C 2.062 178.527 176.519 -0.089 0.000 1.283 150 W CA 2.631 59.947 57.345 -0.048 0.000 1.252 150 W CB -0.641 28.809 29.460 -0.017 0.000 1.153 150 W HN 0.294 nan 8.180 nan 0.000 0.467 151 K N -0.186 119.685 120.400 -0.882 0.000 2.000 151 K HA -0.259 4.065 4.320 0.008 0.000 0.218 151 K C 2.185 178.423 176.600 -0.603 0.000 1.053 151 K CA 2.873 58.447 56.287 -1.188 0.000 0.946 151 K CB -0.754 31.081 32.500 -1.109 0.000 0.723 151 K HN 0.403 nan 8.250 nan 0.000 0.446 152 L N 0.010 121.005 121.223 -0.380 0.000 2.093 152 L HA -0.136 4.208 4.340 0.008 0.000 0.208 152 L C 2.676 179.425 176.870 -0.203 0.000 1.085 152 L CA 0.909 55.600 54.840 -0.248 0.000 0.755 152 L CB -0.489 41.464 42.059 -0.176 0.000 0.904 152 L HN 0.258 nan 8.230 nan 0.000 0.435 153 S N -0.221 115.371 115.700 -0.180 0.000 2.344 153 S HA 0.003 4.478 4.470 0.008 0.000 0.217 153 S C 1.162 175.709 174.600 -0.088 0.000 1.033 153 S CA 1.394 59.530 58.200 -0.106 0.000 1.017 153 S CB -0.180 62.997 63.200 -0.039 0.000 0.941 153 S HN 0.559 nan 8.310 nan 0.000 0.430 154 G N 0.346 109.092 108.800 -0.091 0.000 2.927 154 G HA2 0.290 4.254 3.960 0.008 0.000 0.234 154 G HA3 0.290 4.254 3.960 0.008 0.000 0.234 154 G C -0.859 174.075 174.900 0.057 0.000 3.444 154 G CA -0.419 44.656 45.100 -0.042 0.000 0.715 154 G HN 0.699 nan 8.290 nan 0.000 0.422 155 L N -0.578 120.714 121.223 0.115 0.000 5.727 155 L HA -0.029 4.316 4.340 0.008 0.000 0.236 155 L C -2.076 175.129 176.870 0.559 0.000 1.235 155 L CA -1.071 53.909 54.840 0.233 0.000 0.665 155 L CB 0.092 42.248 42.059 0.161 0.000 1.395 155 L HN 0.333 nan 8.230 nan 0.000 0.156 156 P HA -0.100 nan 4.420 nan 0.000 0.286 156 P C 0.654 177.945 177.300 -0.014 0.000 1.394 156 P CA 0.484 63.699 63.100 0.192 0.000 0.763 156 P CB -0.036 31.763 31.700 0.164 0.000 1.632 157 K N -0.277 120.026 120.400 -0.162 0.000 2.675 157 K HA -0.232 4.093 4.320 0.008 0.000 0.195 157 K C 1.564 178.185 176.600 0.035 0.000 1.036 157 K CA 1.455 57.692 56.287 -0.084 0.000 0.935 157 K CB -1.745 30.706 32.500 -0.081 0.000 0.779 157 K HN 0.573 nan 8.250 nan 0.000 0.494 158 H N 0.324 119.398 119.070 0.006 0.000 2.460 158 H HA 0.197 4.759 4.556 0.009 0.000 0.297 158 H C 1.263 176.613 175.328 0.037 0.000 1.023 158 H CA 0.483 56.546 56.048 0.024 0.000 1.321 158 H CB 0.523 30.308 29.762 0.038 0.000 1.455 158 H HN 0.211 nan 8.280 nan 0.000 0.539 159 R N 0.293 120.877 120.500 0.141 0.000 2.195 159 R HA 0.184 4.529 4.340 0.008 0.000 0.197 159 R C 0.109 176.448 176.300 0.065 0.000 0.990 159 R CA 0.246 56.394 56.100 0.080 0.000 1.048 159 R CB 0.769 31.189 30.300 0.200 0.000 0.997 159 R HN -0.013 nan 8.270 nan 0.000 0.502 160 V N 2.543 122.512 119.914 0.092 0.000 2.389 160 V HA 0.284 4.409 4.120 0.008 0.000 0.264 160 V C -0.149 175.950 176.094 0.009 0.000 1.049 160 V CA -0.026 62.315 62.300 0.069 0.000 0.932 160 V CB 1.005 32.898 31.823 0.116 0.000 1.011 160 V HN 0.152 nan 8.190 nan 0.000 0.475 161 I N 3.928 124.508 120.570 0.017 0.000 2.439 161 I HA 0.420 4.594 4.170 0.008 0.000 0.285 161 I C 1.322 177.453 176.117 0.023 0.000 1.021 161 I CA -0.321 60.983 61.300 0.006 0.000 1.091 161 I CB 1.963 39.962 38.000 -0.003 0.000 1.242 161 I HN 0.640 nan 8.210 nan 0.000 0.439 162 G N 3.016 111.830 108.800 0.024 0.000 2.556 162 G HA2 0.036 4.000 3.960 0.008 0.000 0.215 162 G HA3 0.036 4.000 3.960 0.008 0.000 0.215 162 G C 0.827 175.757 174.900 0.049 0.000 1.258 162 G CA 1.412 46.535 45.100 0.038 0.000 0.811 162 G HN 0.687 nan 8.290 nan 0.000 0.557 163 S N -3.220 112.509 115.700 0.048 0.000 7.430 163 S HA 0.061 4.536 4.470 0.008 0.000 0.035 163 S C 1.776 176.412 174.600 0.060 0.000 1.546 163 S CA 1.252 59.484 58.200 0.052 0.000 0.919 163 S CB -1.405 61.834 63.200 0.064 0.000 0.727 163 S HN 2.037 nan 8.310 nan 0.000 0.538 164 G N 2.083 110.929 108.800 0.077 0.000 2.580 164 G HA2 -0.415 3.550 3.960 0.008 0.000 0.895 164 G HA3 -0.415 3.550 3.960 0.008 0.000 0.895 164 G C 1.661 176.554 174.900 -0.013 0.000 1.279 164 G CA 1.373 46.490 45.100 0.030 0.000 0.881 164 G HN 1.938 nan 8.290 nan 0.000 0.618 165 C N -0.899 118.369 119.300 -0.054 0.000 5.881 165 C HA -0.394 4.071 4.460 0.008 0.000 0.328 165 C C 2.821 177.807 174.990 -0.007 0.000 2.432 165 C CA 3.745 62.758 59.018 -0.010 0.000 2.197 165 C CB -2.053 25.758 27.740 0.118 0.000 3.235 165 C HN 1.204 nan 8.230 nan 0.000 0.260 166 N N 1.195 119.925 118.700 0.050 0.000 2.061 166 N HA -0.162 4.583 4.740 0.008 0.000 0.193 166 N C 1.320 176.801 175.510 -0.047 0.000 1.030 166 N CA 2.147 55.211 53.050 0.023 0.000 0.856 166 N CB -0.688 37.895 38.487 0.160 0.000 1.023 166 N HN 0.518 nan 8.380 nan 0.000 0.424 167 L N 1.265 122.467 121.223 -0.036 0.000 1.963 167 L HA -0.215 4.130 4.340 0.008 0.000 0.220 167 L C 1.417 178.231 176.870 -0.093 0.000 1.076 167 L CA 1.996 56.803 54.840 -0.054 0.000 0.772 167 L CB -1.598 40.430 42.059 -0.052 0.000 0.892 167 L HN 0.224 nan 8.230 nan 0.000 0.435 168 D N -1.330 118.977 120.400 -0.155 0.000 2.149 168 D HA -0.158 4.486 4.640 0.008 0.000 0.198 168 D C 2.230 178.458 176.300 -0.119 0.000 0.990 168 D CA 1.470 55.360 54.000 -0.183 0.000 0.839 168 D CB 0.120 40.760 40.800 -0.267 0.000 0.948 168 D HN 0.308 nan 8.370 nan 0.000 0.460 169 S N 0.255 115.882 115.700 -0.123 0.000 2.343 169 S HA -0.222 4.253 4.470 0.008 0.000 0.219 169 S C 2.173 176.721 174.600 -0.085 0.000 1.033 169 S CA 1.099 59.222 58.200 -0.128 0.000 1.014 169 S CB -0.651 62.336 63.200 -0.356 0.000 0.915 169 S HN 0.388 nan 8.310 nan 0.000 0.435 170 A N 3.141 125.897 122.820 -0.107 0.000 1.881 170 A HA -0.263 4.062 4.320 0.008 0.000 0.219 170 A C 2.213 179.802 177.584 0.007 0.000 1.215 170 A CA 1.897 53.893 52.037 -0.067 0.000 0.648 170 A CB -0.741 18.228 19.000 -0.051 0.000 0.832 170 A HN 0.399 nan 8.150 nan 0.000 0.455 171 R N -1.756 118.757 120.500 0.022 0.000 2.097 171 R HA -0.178 4.167 4.340 0.008 0.000 0.236 171 R C 1.986 178.356 176.300 0.116 0.000 1.135 171 R CA 1.598 57.745 56.100 0.079 0.000 0.934 171 R CB -1.438 28.878 30.300 0.028 0.000 0.846 171 R HN 0.557 nan 8.270 nan 0.000 0.431 172 F N 2.319 122.193 119.950 -0.127 0.000 2.045 172 F HA -0.278 4.253 4.527 0.007 0.000 0.297 172 F C 2.493 178.209 175.800 -0.141 0.000 1.114 172 F CA 1.788 59.694 58.000 -0.158 0.000 1.207 172 F CB -0.484 38.391 39.000 -0.208 0.000 0.964 172 F HN -0.057 nan 8.300 nan 0.000 0.486 173 R N -1.447 118.965 120.500 -0.147 0.000 2.073 173 R HA -0.217 4.128 4.340 0.008 0.000 0.234 173 R C 2.232 178.424 176.300 -0.180 0.000 1.134 173 R CA 1.917 57.858 56.100 -0.265 0.000 0.952 173 R CB -1.277 28.880 30.300 -0.240 0.000 0.850 173 R HN 0.565 nan 8.270 nan 0.000 0.433 174 Y N 2.683 122.882 120.300 -0.167 0.000 2.036 174 Y HA -0.300 4.256 4.550 0.010 0.000 0.273 174 Y C 2.194 178.024 175.900 -0.116 0.000 1.135 174 Y CA 1.803 59.826 58.100 -0.128 0.000 1.106 174 Y CB -0.637 37.771 38.460 -0.087 0.000 0.976 174 Y HN 0.041 nan 8.280 nan 0.000 0.483 175 L N 1.165 121.891 121.223 -0.827 0.000 1.957 175 L HA -0.324 4.020 4.340 0.008 0.000 0.228 175 L C 2.692 179.278 176.870 -0.474 0.000 1.086 175 L CA 2.908 57.256 54.840 -0.821 0.000 0.796 175 L CB -1.352 40.517 42.059 -0.317 0.000 0.900 175 L HN 0.621 nan 8.230 nan 0.000 0.439 176 M N 0.789 120.193 119.600 -0.327 0.000 2.308 176 M HA -0.213 4.272 4.480 0.008 0.000 0.257 176 M C 2.231 178.345 176.300 -0.310 0.000 1.070 176 M CA 2.925 58.039 55.300 -0.309 0.000 1.080 176 M CB -1.528 30.817 32.600 -0.425 0.000 1.274 176 M HN 0.484 nan 8.290 nan 0.000 0.434 177 G N -0.307 108.299 108.800 -0.324 0.000 2.553 177 G HA2 -0.347 3.618 3.960 0.008 0.000 0.218 177 G HA3 -0.347 3.618 3.960 0.008 0.000 0.218 177 G C 1.209 175.965 174.900 -0.240 0.000 1.195 177 G CA 1.538 46.471 45.100 -0.278 0.000 0.779 177 G HN 0.729 nan 8.290 nan 0.000 0.577 178 E N 0.307 120.339 120.200 -0.281 0.000 2.070 178 E HA -0.219 4.136 4.350 0.008 0.000 0.197 178 E C 2.359 178.849 176.600 -0.183 0.000 1.004 178 E CA 1.856 58.115 56.400 -0.234 0.000 0.805 178 E CB -0.167 29.314 29.700 -0.365 0.000 0.744 178 E HN 0.599 nan 8.360 nan 0.000 0.451 179 K N 0.176 120.451 120.400 -0.207 0.000 1.985 179 K HA -0.224 4.100 4.320 0.008 0.000 0.210 179 K C 2.177 178.707 176.600 -0.117 0.000 1.047 179 K CA 1.499 57.705 56.287 -0.134 0.000 0.932 179 K CB -0.447 31.981 32.500 -0.120 0.000 0.716 179 K HN 0.149 nan 8.250 nan 0.000 0.439 180 L N 0.778 121.906 121.223 -0.159 0.000 1.978 180 L HA -0.101 4.243 4.340 0.008 0.000 0.218 180 L C 0.889 177.697 176.870 -0.103 0.000 1.075 180 L CA 2.864 57.614 54.840 -0.150 0.000 0.767 180 L CB -0.927 41.013 42.059 -0.198 0.000 0.890 180 L HN 0.725 nan 8.230 nan 0.000 0.434 181 G N -1.891 106.846 108.800 -0.105 0.000 2.766 181 G HA2 0.232 4.197 3.960 0.008 0.000 0.208 181 G HA3 0.232 4.197 3.960 0.008 0.000 0.208 181 G C -0.346 174.527 174.900 -0.045 0.000 0.991 181 G CA 0.255 45.319 45.100 -0.061 0.000 1.212 181 G HN 1.037 nan 8.290 nan 0.000 0.617 182 V N -1.632 118.247 119.914 -0.059 0.000 5.000 182 V HA 0.871 4.995 4.120 0.008 0.000 0.311 182 V C 0.039 176.179 176.094 0.076 0.000 1.608 182 V CA -0.472 61.819 62.300 -0.016 0.000 0.814 182 V CB 0.533 32.174 31.823 -0.302 0.000 1.241 182 V HN 0.980 nan 8.190 nan 0.000 0.451 183 H N 0.439 119.484 119.070 -0.041 0.000 2.529 183 H HA 0.742 5.302 4.556 0.007 0.000 0.348 183 H C -2.056 173.251 175.328 -0.034 0.000 1.152 183 H CA -1.710 54.320 56.048 -0.030 0.000 1.202 183 H CB 0.920 30.668 29.762 -0.023 0.000 1.562 183 H HN 0.467 nan 8.280 nan 0.000 0.515 184 P HA -0.208 nan 4.420 nan 0.000 0.210 184 P C 1.652 178.954 177.300 0.004 0.000 1.189 184 P CA 1.232 64.352 63.100 0.033 0.000 0.920 184 P CB 0.015 31.735 31.700 0.034 0.000 0.782 185 S N -0.434 115.291 115.700 0.040 0.000 2.370 185 S HA -0.077 4.398 4.470 0.008 0.000 0.226 185 S C 1.542 176.167 174.600 0.041 0.000 1.033 185 S CA 1.524 59.742 58.200 0.031 0.000 1.011 185 S CB -0.673 62.561 63.200 0.055 0.000 0.852 185 S HN 0.425 nan 8.310 nan 0.000 0.457 186 S N 0.562 116.345 115.700 0.139 0.000 2.206 186 S HA 0.380 4.855 4.470 0.008 0.000 0.233 186 S C 0.951 175.569 174.600 0.029 0.000 1.255 186 S CA -0.270 58.048 58.200 0.197 0.000 1.010 186 S CB -0.776 62.621 63.200 0.328 0.000 0.970 186 S HN 1.407 nan 8.310 nan 0.000 0.437 187 C N 0.774 120.136 119.300 0.104 0.000 0.168 187 C HA -0.039 4.426 4.460 0.008 0.000 0.017 187 C C -0.875 174.068 174.990 -0.079 0.000 0.171 187 C CA -0.066 58.950 59.018 -0.003 0.000 0.499 187 C CB -2.506 25.074 27.740 -0.265 0.000 3.212 187 C HN 1.062 nan 8.230 nan 0.000 1.118 188 H N 2.596 121.590 119.070 -0.126 0.000 3.037 188 H HA 0.809 5.370 4.556 0.007 0.000 0.336 188 H C 0.210 175.496 175.328 -0.070 0.000 1.323 188 H CA 0.587 56.570 56.048 -0.109 0.000 1.159 188 H CB 1.620 31.372 29.762 -0.017 0.000 1.882 188 H HN 2.228 nan 8.280 nan 0.000 0.535 189 G N 0.418 109.257 108.800 0.064 0.000 2.270 189 G HA2 0.297 4.262 3.960 0.008 0.000 0.295 189 G HA3 0.297 4.262 3.960 0.008 0.000 0.295 189 G C -1.957 173.074 174.900 0.219 0.000 1.732 189 G CA -1.127 44.086 45.100 0.189 0.000 0.909 189 G HN 0.329 nan 8.290 nan 0.000 0.730 190 W N 1.426 122.827 121.300 0.169 0.000 2.568 190 W HA 0.840 5.505 4.660 0.008 0.000 0.396 190 W C 0.826 177.324 176.519 -0.035 0.000 1.554 190 W CA -1.081 56.329 57.345 0.108 0.000 1.605 190 W CB 0.764 30.246 29.460 0.035 0.000 1.543 190 W HN 0.567 nan 8.180 nan 0.000 0.692 191 I N -0.177 120.527 120.570 0.223 0.000 3.002 191 I HA 0.791 4.966 4.170 0.008 0.000 0.310 191 I C -1.391 174.758 176.117 0.053 0.000 1.087 191 I CA -1.346 59.930 61.300 -0.040 0.000 1.017 191 I CB 1.591 39.447 38.000 -0.240 0.000 1.226 191 I HN 0.337 nan 8.210 nan 0.000 0.443 192 L N 1.062 122.280 121.223 -0.008 0.000 2.359 192 L HA 0.861 5.206 4.340 0.008 0.000 0.256 192 L C 0.473 177.344 176.870 0.002 0.000 1.026 192 L CA 0.631 55.476 54.840 0.009 0.000 0.828 192 L CB 2.007 44.078 42.059 0.021 0.000 1.406 192 L HN 1.107 nan 8.230 nan 0.000 0.413 193 G N 1.111 109.918 108.800 0.012 0.000 3.138 193 G HA2 -0.197 3.768 3.960 0.008 0.000 0.247 193 G HA3 -0.197 3.768 3.960 0.008 0.000 0.247 193 G C 0.225 175.135 174.900 0.016 0.000 1.642 193 G CA 0.435 45.550 45.100 0.024 0.000 1.087 193 G HN 0.705 nan 8.290 nan 0.000 0.558 194 E N -1.175 119.030 120.200 0.010 0.000 3.034 194 E HA 0.563 4.917 4.350 0.008 0.000 0.237 194 E C 0.373 177.010 176.600 0.061 0.000 1.117 194 E CA -0.011 56.403 56.400 0.025 0.000 0.969 194 E CB 1.033 30.753 29.700 0.033 0.000 2.998 194 E HN 0.857 nan 8.360 nan 0.000 0.581 195 H N -0.301 118.747 119.070 -0.035 0.000 3.601 195 H HA 0.370 4.930 4.556 0.008 0.000 0.404 195 H C -0.910 174.389 175.328 -0.047 0.000 1.650 195 H CA 0.054 56.076 56.048 -0.042 0.000 1.665 195 H CB 0.799 30.550 29.762 -0.019 0.000 2.399 195 H HN 0.838 nan 8.280 nan 0.000 0.460 196 G N 2.918 111.751 108.800 0.054 0.000 2.880 196 G HA2 -0.169 3.796 3.960 0.008 0.000 0.686 196 G HA3 -0.169 3.796 3.960 0.008 0.000 0.686 196 G C -0.157 174.744 174.900 0.002 0.000 1.505 196 G CA 0.309 45.380 45.100 -0.050 0.000 1.057 196 G HN 1.010 nan 8.290 nan 0.000 0.599 197 D N -0.560 119.825 120.400 -0.025 0.000 2.809 197 D HA -0.054 4.591 4.640 0.008 0.000 0.234 197 D C 1.273 177.605 176.300 0.053 0.000 1.111 197 D CA 3.087 57.121 54.000 0.055 0.000 0.726 197 D CB -1.445 39.424 40.800 0.115 0.000 1.089 197 D HN 1.919 nan 8.370 nan 0.000 0.436 198 S N -3.533 112.196 115.700 0.048 0.000 7.169 198 S HA -0.113 4.361 4.470 0.008 0.000 0.050 198 S C 0.278 174.922 174.600 0.075 0.000 1.446 198 S CA 0.283 58.519 58.200 0.060 0.000 1.095 198 S CB -0.789 62.446 63.200 0.057 0.000 1.210 198 S HN 1.514 nan 8.310 nan 0.000 0.535 199 S N 2.235 117.953 115.700 0.030 0.000 4.576 199 S HA 0.009 4.484 4.470 0.008 0.000 0.416 199 S C -0.105 174.529 174.600 0.057 0.000 0.584 199 S CA 0.285 58.465 58.200 -0.034 0.000 1.251 199 S CB -1.126 61.980 63.200 -0.156 0.000 2.150 199 S HN 1.429 nan 8.310 nan 0.000 0.329 200 V N 5.080 125.009 119.914 0.025 0.000 2.370 200 V HA 0.757 4.881 4.120 0.008 0.000 0.283 200 V C 0.867 176.915 176.094 -0.077 0.000 1.023 200 V CA -0.133 62.204 62.300 0.062 0.000 0.857 200 V CB 1.083 32.961 31.823 0.092 0.000 0.985 200 V HN 1.242 nan 8.190 nan 0.000 0.443 201 A N 4.912 127.604 122.820 -0.212 0.000 2.257 201 A HA 0.799 5.124 4.320 0.008 0.000 0.289 201 A C -0.451 176.977 177.584 -0.259 0.000 1.095 201 A CA -0.479 51.294 52.037 -0.439 0.000 0.836 201 A CB 1.153 19.606 19.000 -0.911 0.000 1.111 201 A HN 0.622 nan 8.150 nan 0.000 0.497 202 V N 0.483 120.356 119.914 -0.070 0.000 2.384 202 V HA 0.224 4.349 4.120 0.008 0.000 0.287 202 V C -0.435 175.825 176.094 0.278 0.000 1.020 202 V CA -0.263 62.158 62.300 0.201 0.000 0.850 202 V CB 0.905 32.853 31.823 0.209 0.000 0.987 202 V HN 1.037 nan 8.190 nan 0.000 0.436 203 W N 1.790 123.190 121.300 0.167 0.000 3.177 203 W HA 0.202 4.867 4.660 0.009 0.000 0.309 203 W C 1.710 178.297 176.519 0.114 0.000 1.224 203 W CA -0.383 57.060 57.345 0.164 0.000 1.718 203 W CB -1.230 28.324 29.460 0.157 0.000 1.078 203 W HN 0.526 nan 8.180 nan 0.000 0.618 204 S N 0.392 116.317 115.700 0.375 0.000 2.507 204 S HA 0.119 4.594 4.470 0.008 0.000 0.235 204 S C 1.757 176.455 174.600 0.164 0.000 0.988 204 S CA 1.244 59.573 58.200 0.215 0.000 0.944 204 S CB -0.243 63.062 63.200 0.176 0.000 0.762 204 S HN 0.443 nan 8.310 nan 0.000 0.526 205 G N 0.797 109.710 108.800 0.189 0.000 3.581 205 G HA2 0.296 4.261 3.960 0.008 0.000 0.248 205 G HA3 0.296 4.261 3.960 0.008 0.000 0.248 205 G C 0.090 175.080 174.900 0.150 0.000 1.037 205 G CA -0.383 44.809 45.100 0.153 0.000 0.902 205 G HN 0.345 nan 8.290 nan 0.000 0.512 206 V N 2.390 122.397 119.914 0.156 0.000 2.475 206 V HA 0.314 4.439 4.120 0.008 0.000 0.292 206 V C 0.104 176.214 176.094 0.027 0.000 1.003 206 V CA -0.117 62.230 62.300 0.078 0.000 1.120 206 V CB -0.750 31.101 31.823 0.046 0.000 0.937 206 V HN 0.640 nan 8.190 nan 0.000 0.476 207 N N 2.823 121.532 118.700 0.016 0.000 2.902 207 N HA 0.717 5.462 4.740 0.008 0.000 0.268 207 N C -0.374 175.121 175.510 -0.025 0.000 1.450 207 N CA -0.590 52.460 53.050 -0.001 0.000 0.819 207 N CB 2.208 40.712 38.487 0.027 0.000 1.540 207 N HN 0.141 nan 8.380 nan 0.000 0.545 208 V N -2.599 117.300 119.914 -0.026 0.000 3.382 208 V HA 0.338 4.463 4.120 0.008 0.000 0.296 208 V C 1.158 177.261 176.094 0.015 0.000 1.529 208 V CA 0.189 62.461 62.300 -0.047 0.000 1.048 208 V CB -0.503 31.267 31.823 -0.088 0.000 0.878 208 V HN 0.705 nan 8.190 nan 0.000 0.442 209 V N 0.585 120.502 119.914 0.005 0.000 0.637 209 V HA -0.447 3.677 4.120 0.008 0.000 0.092 209 V C 1.388 177.489 176.094 0.012 0.000 1.449 209 V CA 3.339 65.643 62.300 0.007 0.000 3.266 209 V CB -0.974 30.853 31.823 0.007 0.000 0.524 209 V HN 0.824 nan 8.190 nan 0.000 0.528 210 Q N -2.259 117.539 119.800 -0.004 0.000 1.988 210 Q HA 0.243 4.588 4.340 0.008 0.000 0.202 210 Q C 1.425 177.419 176.000 -0.010 0.000 0.760 210 Q CA 0.463 56.248 55.803 -0.029 0.000 0.940 210 Q CB 0.266 28.961 28.738 -0.072 0.000 1.214 210 Q HN 0.728 nan 8.270 nan 0.000 0.432 211 Q N 0.429 120.241 119.800 0.019 0.000 2.033 211 Q HA -0.020 4.325 4.340 0.008 0.000 0.196 211 Q C 1.691 177.712 176.000 0.035 0.000 0.970 211 Q CA 1.089 56.916 55.803 0.039 0.000 0.828 211 Q CB 0.193 28.962 28.738 0.051 0.000 0.895 211 Q HN 0.384 nan 8.270 nan 0.000 0.440 212 L N 1.776 123.015 121.223 0.026 0.000 2.081 212 L HA -0.259 4.086 4.340 0.008 0.000 0.212 212 L C 1.843 178.729 176.870 0.026 0.000 1.080 212 L CA 1.604 56.458 54.840 0.024 0.000 0.754 212 L CB -0.959 41.111 42.059 0.018 0.000 0.893 212 L HN 0.226 nan 8.230 nan 0.000 0.433 213 N N -0.052 118.661 118.700 0.022 0.000 2.220 213 N HA -0.015 4.730 4.740 0.008 0.000 0.193 213 N C -1.102 174.435 175.510 0.045 0.000 1.052 213 N CA 0.804 53.868 53.050 0.024 0.000 0.898 213 N CB -2.180 36.312 38.487 0.008 0.000 1.080 213 N HN 0.187 nan 8.380 nan 0.000 0.467 214 P HA -0.058 nan 4.420 nan 0.000 0.261 214 P C -1.002 176.398 177.300 0.167 0.000 1.288 214 P CA 0.374 63.532 63.100 0.096 0.000 0.751 214 P CB -0.887 30.812 31.700 -0.002 0.000 1.103 215 E N -0.974 119.292 120.200 0.110 0.000 2.359 215 E HA -0.254 4.101 4.350 0.008 0.000 0.157 215 E C 0.636 177.315 176.600 0.131 0.000 1.718 215 E CA 0.402 56.868 56.400 0.109 0.000 0.620 215 E CB -2.077 27.678 29.700 0.091 0.000 1.057 215 E HN 0.101 nan 8.360 nan 0.000 0.322 216 M N -0.940 118.729 119.600 0.116 0.000 7.319 216 M HA -0.346 4.139 4.480 0.008 0.000 0.296 216 M C 1.392 177.770 176.300 0.129 0.000 0.480 216 M CA 2.143 57.504 55.300 0.102 0.000 1.311 216 M CB -2.340 30.278 32.600 0.030 0.000 0.421 216 M HN 0.793 nan 8.290 nan 0.000 0.583 217 G N 1.765 110.591 108.800 0.043 0.000 2.732 217 G HA2 0.226 4.191 3.960 0.008 0.000 0.251 217 G HA3 0.226 4.191 3.960 0.008 0.000 0.251 217 G C -0.137 174.788 174.900 0.041 0.000 0.628 217 G CA 0.549 45.647 45.100 -0.003 0.000 1.066 217 G HN 1.097 nan 8.290 nan 0.000 0.296 218 T N 0.161 114.694 114.554 -0.036 0.000 2.963 218 T HA 0.551 4.906 4.350 0.008 0.000 0.328 218 T C 0.019 174.721 174.700 0.002 0.000 1.048 218 T CA 0.104 62.238 62.100 0.058 0.000 1.033 218 T CB 1.694 70.669 68.868 0.180 0.000 1.010 218 T HN 0.768 nan 8.240 nan 0.000 0.469 219 D N 2.280 122.638 120.400 -0.071 0.000 2.918 219 D HA -0.144 4.501 4.640 0.008 0.000 0.162 219 D C -0.172 176.074 176.300 -0.090 0.000 0.753 219 D CA 0.116 54.079 54.000 -0.061 0.000 0.893 219 D CB -0.974 39.819 40.800 -0.012 0.000 1.153 219 D HN 0.613 nan 8.370 nan 0.000 0.444 220 N N 0.374 119.007 118.700 -0.111 0.000 2.841 220 N HA 0.393 5.137 4.740 0.008 0.000 0.257 220 N C -0.764 174.665 175.510 -0.136 0.000 1.396 220 N CA 0.057 53.049 53.050 -0.097 0.000 0.823 220 N CB 0.773 39.219 38.487 -0.068 0.000 1.162 220 N HN 0.193 nan 8.380 nan 0.000 0.503 221 D N -0.745 119.543 120.400 -0.187 0.000 2.821 221 D HA -0.093 4.552 4.640 0.008 0.000 0.582 221 D C 0.591 176.717 176.300 -0.290 0.000 0.803 221 D CA 0.953 54.807 54.000 -0.243 0.000 1.108 221 D CB -0.048 40.536 40.800 -0.360 0.000 1.591 221 D HN 0.245 nan 8.370 nan 0.000 0.316 222 S N -0.002 115.541 115.700 -0.261 0.000 1.991 222 S HA -0.446 4.028 4.470 0.008 0.000 0.246 222 S C 1.604 176.031 174.600 -0.288 0.000 0.933 222 S CA 1.567 59.637 58.200 -0.217 0.000 1.899 222 S CB -1.652 61.459 63.200 -0.150 0.000 1.228 222 S HN 0.447 nan 8.310 nan 0.000 0.496 223 E N 2.956 122.913 120.200 -0.405 0.000 2.217 223 E HA -0.300 4.055 4.350 0.008 0.000 0.219 223 E C 0.501 176.907 176.600 -0.323 0.000 1.070 223 E CA 1.568 57.723 56.400 -0.408 0.000 0.889 223 E CB -0.710 28.456 29.700 -0.889 0.000 0.768 223 E HN 0.863 nan 8.360 nan 0.000 0.465 224 N N -1.859 116.521 118.700 -0.533 0.000 3.038 224 N HA -0.138 4.606 4.740 0.008 0.000 0.247 224 N C 0.007 175.616 175.510 0.165 0.000 1.106 224 N CA 0.382 53.329 53.050 -0.173 0.000 0.672 224 N CB -1.447 37.026 38.487 -0.024 0.000 1.022 224 N HN 0.357 nan 8.380 nan 0.000 0.565 225 W N 0.761 122.137 121.300 0.126 0.000 2.301 225 W HA -0.241 4.425 4.660 0.009 0.000 0.325 225 W C 2.207 178.837 176.519 0.185 0.000 1.250 225 W CA 0.314 57.765 57.345 0.177 0.000 1.261 225 W CB -0.318 29.299 29.460 0.261 0.000 1.157 225 W HN 0.165 nan 8.180 nan 0.000 0.473 226 K N 0.822 121.472 120.400 0.416 0.000 2.015 226 K HA -0.288 4.037 4.320 0.008 0.000 0.220 226 K C 1.618 178.306 176.600 0.147 0.000 1.055 226 K CA 2.181 58.625 56.287 0.261 0.000 0.951 226 K CB -1.411 31.201 32.500 0.188 0.000 0.725 226 K HN 0.357 nan 8.250 nan 0.000 0.449 227 E N 0.637 120.913 120.200 0.125 0.000 2.114 227 E HA -0.209 4.145 4.350 0.008 0.000 0.199 227 E C 1.981 178.663 176.600 0.137 0.000 1.008 227 E CA 1.550 58.010 56.400 0.100 0.000 0.810 227 E CB -0.108 29.638 29.700 0.077 0.000 0.739 227 E HN 0.042 nan 8.360 nan 0.000 0.456 228 V N 0.988 121.019 119.914 0.194 0.000 2.250 228 V HA -0.353 3.772 4.120 0.008 0.000 0.250 228 V C 2.428 178.654 176.094 0.220 0.000 1.060 228 V CA 2.693 65.116 62.300 0.205 0.000 1.030 228 V CB -0.638 31.340 31.823 0.257 0.000 0.643 228 V HN 0.597 nan 8.190 nan 0.000 0.445 229 H N 0.148 119.269 119.070 0.085 0.000 2.428 229 H HA -0.151 4.410 4.556 0.009 0.000 0.296 229 H C 2.311 177.605 175.328 -0.056 0.000 1.062 229 H CA 1.490 57.522 56.048 -0.026 0.000 1.350 229 H CB -0.048 29.583 29.762 -0.219 0.000 1.403 229 H HN 0.577 nan 8.280 nan 0.000 0.533 230 K N 0.824 121.392 120.400 0.279 0.000 1.973 230 K HA -0.184 4.141 4.320 0.008 0.000 0.210 230 K C 2.137 178.811 176.600 0.123 0.000 1.045 230 K CA 1.592 57.988 56.287 0.182 0.000 0.937 230 K CB -0.379 32.159 32.500 0.064 0.000 0.721 230 K HN 0.266 nan 8.250 nan 0.000 0.438 231 M N 1.806 121.471 119.600 0.108 0.000 2.147 231 M HA -0.272 4.212 4.480 0.008 0.000 0.253 231 M C 2.313 178.655 176.300 0.069 0.000 1.075 231 M CA 2.805 58.157 55.300 0.088 0.000 1.085 231 M CB -0.747 31.907 32.600 0.089 0.000 1.305 231 M HN 0.311 nan 8.290 nan 0.000 0.409 232 V N -3.149 116.803 119.914 0.064 0.000 2.252 232 V HA -0.234 3.890 4.120 0.008 0.000 0.249 232 V C 2.102 178.169 176.094 -0.046 0.000 1.056 232 V CA 2.100 64.409 62.300 0.015 0.000 1.022 232 V CB -1.563 30.248 31.823 -0.021 0.000 0.641 232 V HN 0.377 nan 8.190 nan 0.000 0.445 233 V N 0.164 120.022 119.914 -0.093 0.000 2.282 233 V HA -0.264 3.861 4.120 0.008 0.000 0.249 233 V C 2.937 178.888 176.094 -0.238 0.000 1.057 233 V CA 2.523 64.689 62.300 -0.223 0.000 1.032 233 V CB -0.783 30.913 31.823 -0.212 0.000 0.645 233 V HN 0.618 nan 8.190 nan 0.000 0.447 234 E N -0.308 119.851 120.200 -0.069 0.000 2.058 234 E HA -0.230 4.125 4.350 0.008 0.000 0.194 234 E C 2.513 179.190 176.600 0.129 0.000 0.997 234 E CA 1.672 58.135 56.400 0.104 0.000 0.801 234 E CB -0.364 29.415 29.700 0.131 0.000 0.746 234 E HN 0.519 nan 8.360 nan 0.000 0.450 235 S N 0.089 115.836 115.700 0.078 0.000 2.368 235 S HA -0.275 4.199 4.470 0.008 0.000 0.226 235 S C 2.002 176.665 174.600 0.104 0.000 1.044 235 S CA 1.629 59.884 58.200 0.091 0.000 1.062 235 S CB -0.193 63.053 63.200 0.076 0.000 0.931 235 S HN 0.422 nan 8.310 nan 0.000 0.440 236 A N 0.013 122.875 122.820 0.071 0.000 1.877 236 A HA -0.038 4.287 4.320 0.008 0.000 0.216 236 A C 1.798 179.508 177.584 0.210 0.000 1.186 236 A CA 1.271 53.373 52.037 0.109 0.000 0.620 236 A CB -1.036 18.008 19.000 0.073 0.000 0.822 236 A HN 0.698 nan 8.150 nan 0.000 0.443 237 Y N 0.424 120.762 120.300 0.063 0.000 2.169 237 Y HA -0.339 4.215 4.550 0.008 0.000 0.219 237 Y C 2.758 178.678 175.900 0.035 0.000 0.994 237 Y CA 1.385 59.512 58.100 0.046 0.000 0.986 237 Y CB -0.594 37.892 38.460 0.045 0.000 0.961 237 Y HN 0.585 nan 8.280 nan 0.000 0.518 238 E N 0.375 120.717 120.200 0.237 0.000 2.081 238 E HA -0.293 4.062 4.350 0.008 0.000 0.235 238 E C 0.941 177.582 176.600 0.068 0.000 1.043 238 E CA 1.771 58.229 56.400 0.097 0.000 0.924 238 E CB -1.223 28.534 29.700 0.096 0.000 0.821 238 E HN 0.217 nan 8.360 nan 0.000 0.517 239 V N 1.865 121.829 119.914 0.084 0.000 5.433 239 V HA -0.210 3.915 4.120 0.008 0.000 0.140 239 V C 0.845 176.959 176.094 0.033 0.000 0.738 239 V CA 0.808 63.149 62.300 0.069 0.000 0.563 239 V CB -1.262 30.617 31.823 0.093 0.000 0.160 239 V HN 0.320 nan 8.190 nan 0.000 0.322 240 I N 0.962 121.541 120.570 0.015 0.000 3.645 240 I HA 0.062 4.237 4.170 0.008 0.000 0.300 240 I C 2.080 178.182 176.117 -0.026 0.000 1.260 240 I CA 0.540 61.830 61.300 -0.016 0.000 1.365 240 I CB -0.151 37.833 38.000 -0.026 0.000 1.077 240 I HN 0.365 nan 8.210 nan 0.000 0.439 241 K N 0.399 120.795 120.400 -0.006 0.000 2.026 241 K HA 0.027 4.351 4.320 0.008 0.000 0.208 241 K C 0.539 177.117 176.600 -0.036 0.000 1.048 241 K CA 0.949 57.233 56.287 -0.004 0.000 0.929 241 K CB -0.227 32.288 32.500 0.025 0.000 0.713 241 K HN 0.109 nan 8.250 nan 0.000 0.439 242 L N 2.354 123.548 121.223 -0.049 0.000 2.356 242 L HA 0.217 4.562 4.340 0.008 0.000 0.277 242 L C 0.882 177.596 176.870 -0.260 0.000 0.996 242 L CA -0.274 54.447 54.840 -0.197 0.000 0.822 242 L CB 1.885 43.897 42.059 -0.078 0.000 1.256 242 L HN 0.036 nan 8.230 nan 0.000 0.413 243 K N 1.961 122.130 120.400 -0.385 0.000 2.216 243 K HA 0.154 4.479 4.320 0.008 0.000 0.207 243 K C 1.466 177.903 176.600 -0.271 0.000 1.041 243 K CA 0.887 57.015 56.287 -0.265 0.000 0.966 243 K CB -0.750 31.640 32.500 -0.183 0.000 0.955 243 K HN 0.584 nan 8.250 nan 0.000 0.468 244 G N 0.769 109.340 108.800 -0.382 0.000 2.780 244 G HA2 -0.159 3.806 3.960 0.008 0.000 0.205 244 G HA3 -0.159 3.806 3.960 0.008 0.000 0.205 244 G C 0.538 175.361 174.900 -0.127 0.000 1.158 244 G CA 0.154 45.092 45.100 -0.270 0.000 0.812 244 G HN 0.399 nan 8.290 nan 0.000 0.521 245 Y N -1.613 118.686 120.300 -0.002 0.000 2.449 245 Y HA 0.095 4.651 4.550 0.009 0.000 0.254 245 Y C 2.811 178.826 175.900 0.192 0.000 1.140 245 Y CA 0.026 58.331 58.100 0.342 0.000 1.272 245 Y CB 0.440 39.206 38.460 0.511 0.000 1.114 245 Y HN 0.196 nan 8.280 nan 0.000 0.525 246 T N 0.770 115.426 114.554 0.169 0.000 2.770 246 T HA -0.173 4.182 4.350 0.008 0.000 0.263 246 T C 1.755 176.517 174.700 0.103 0.000 1.039 246 T CA 1.829 64.000 62.100 0.119 0.000 1.142 246 T CB -0.337 68.564 68.868 0.055 0.000 0.868 246 T HN 0.440 nan 8.240 nan 0.000 0.435 247 N N -0.095 118.614 118.700 0.014 0.000 2.037 247 N HA -0.173 4.572 4.740 0.008 0.000 0.196 247 N C 1.550 177.068 175.510 0.012 0.000 1.034 247 N CA 2.095 55.109 53.050 -0.060 0.000 0.861 247 N CB -0.651 37.695 38.487 -0.236 0.000 1.039 247 N HN 0.616 nan 8.380 nan 0.000 0.427 248 W N 0.559 121.920 121.300 0.101 0.000 2.247 248 W HA -0.275 4.388 4.660 0.005 0.000 0.330 248 W C 2.782 179.320 176.519 0.031 0.000 1.278 248 W CA 1.698 59.076 57.345 0.055 0.000 1.174 248 W CB -1.077 28.407 29.460 0.040 0.000 1.153 248 W HN 0.262 nan 8.180 nan 0.000 0.464 249 A N -0.017 122.970 122.820 0.277 0.000 1.883 249 A HA -0.248 4.077 4.320 0.008 0.000 0.217 249 A C 1.969 179.613 177.584 0.100 0.000 1.186 249 A CA 1.865 53.987 52.037 0.142 0.000 0.624 249 A CB -1.089 17.977 19.000 0.110 0.000 0.822 249 A HN 0.364 nan 8.150 nan 0.000 0.444 250 I N 0.342 120.970 120.570 0.097 0.000 2.053 250 I HA -0.250 3.925 4.170 0.008 0.000 0.236 250 I C 2.431 178.581 176.117 0.055 0.000 1.038 250 I CA 2.329 63.671 61.300 0.070 0.000 1.304 250 I CB -1.648 36.387 38.000 0.057 0.000 1.023 250 I HN 0.313 nan 8.210 nan 0.000 0.395 251 G N 0.733 109.561 108.800 0.048 0.000 2.476 251 G HA2 -0.288 3.677 3.960 0.008 0.000 0.218 251 G HA3 -0.288 3.677 3.960 0.008 0.000 0.218 251 G C 1.781 176.711 174.900 0.049 0.000 1.164 251 G CA 1.136 46.259 45.100 0.038 0.000 0.768 251 G HN 0.442 nan 8.290 nan 0.000 0.560 252 L N 0.770 122.037 121.223 0.074 0.000 1.971 252 L HA -0.154 4.191 4.340 0.008 0.000 0.215 252 L C 3.244 180.136 176.870 0.035 0.000 1.072 252 L CA 2.151 57.028 54.840 0.062 0.000 0.758 252 L CB -0.656 41.445 42.059 0.071 0.000 0.889 252 L HN 0.204 nan 8.230 nan 0.000 0.433 253 S N -1.157 114.564 115.700 0.034 0.000 2.368 253 S HA -0.232 4.242 4.470 0.008 0.000 0.226 253 S C 1.978 176.577 174.600 -0.002 0.000 1.044 253 S CA 1.648 59.860 58.200 0.019 0.000 1.062 253 S CB -0.460 62.756 63.200 0.026 0.000 0.931 253 S HN 0.249 nan 8.310 nan 0.000 0.440 254 V N 1.757 121.676 119.914 0.008 0.000 2.392 254 V HA -0.250 3.875 4.120 0.008 0.000 0.249 254 V C 2.543 178.628 176.094 -0.015 0.000 1.059 254 V CA 1.742 64.040 62.300 -0.004 0.000 1.051 254 V CB -1.208 30.623 31.823 0.015 0.000 0.658 254 V HN 0.562 nan 8.190 nan 0.000 0.455 255 A N 0.302 123.122 122.820 0.001 0.000 1.877 255 A HA -0.301 4.023 4.320 0.008 0.000 0.216 255 A C 2.229 179.804 177.584 -0.015 0.000 1.186 255 A CA 1.945 53.983 52.037 0.002 0.000 0.620 255 A CB -0.737 18.274 19.000 0.019 0.000 0.822 255 A HN 0.682 nan 8.150 nan 0.000 0.443 256 D N 0.181 120.570 120.400 -0.018 0.000 2.092 256 D HA -0.216 4.429 4.640 0.008 0.000 0.193 256 D C 1.951 178.185 176.300 -0.109 0.000 0.994 256 D CA 1.916 55.899 54.000 -0.028 0.000 0.828 256 D CB -0.397 40.406 40.800 0.004 0.000 0.963 256 D HN 0.349 nan 8.370 nan 0.000 0.450 257 L N 0.757 121.872 121.223 -0.180 0.000 1.971 257 L HA -0.177 4.168 4.340 0.008 0.000 0.215 257 L C 2.580 179.361 176.870 -0.148 0.000 1.072 257 L CA 1.699 56.370 54.840 -0.282 0.000 0.758 257 L CB -0.918 41.019 42.059 -0.203 0.000 0.889 257 L HN 0.139 nan 8.230 nan 0.000 0.433 258 I N -0.040 120.483 120.570 -0.078 0.000 2.151 258 I HA -0.294 3.881 4.170 0.008 0.000 0.243 258 I C 2.511 178.610 176.117 -0.030 0.000 1.080 258 I CA 2.092 63.368 61.300 -0.040 0.000 1.339 258 I CB -0.904 37.086 38.000 -0.017 0.000 1.039 258 I HN 0.661 nan 8.210 nan 0.000 0.409 259 E N 1.156 121.340 120.200 -0.025 0.000 2.021 259 E HA -0.285 4.069 4.350 0.008 0.000 0.200 259 E C 2.250 178.846 176.600 -0.006 0.000 1.015 259 E CA 2.454 58.851 56.400 -0.006 0.000 0.824 259 E CB -0.838 28.864 29.700 0.003 0.000 0.762 259 E HN 0.511 nan 8.360 nan 0.000 0.454 260 S N 0.267 115.956 115.700 -0.019 0.000 2.378 260 S HA -0.304 4.171 4.470 0.008 0.000 0.229 260 S C 2.346 176.948 174.600 0.003 0.000 1.052 260 S CA 3.159 61.362 58.200 0.006 0.000 1.084 260 S CB -0.629 62.552 63.200 -0.031 0.000 0.950 260 S HN 0.512 nan 8.310 nan 0.000 0.440 261 M N 0.724 120.308 119.600 -0.026 0.000 2.077 261 M HA 0.035 4.520 4.480 0.008 0.000 0.261 261 M C 2.090 178.384 176.300 -0.009 0.000 1.070 261 M CA 1.699 56.988 55.300 -0.018 0.000 1.125 261 M CB -0.594 31.985 32.600 -0.034 0.000 1.339 261 M HN 0.388 nan 8.290 nan 0.000 0.409 262 L N 0.767 121.985 121.223 -0.009 0.000 1.978 262 L HA -0.257 4.087 4.340 0.008 0.000 0.218 262 L C 2.189 179.063 176.870 0.005 0.000 1.075 262 L CA 2.297 57.136 54.840 -0.001 0.000 0.767 262 L CB -1.032 41.028 42.059 0.002 0.000 0.890 262 L HN 0.459 nan 8.230 nan 0.000 0.434 263 K N -0.346 120.060 120.400 0.010 0.000 2.211 263 K HA -0.099 4.225 4.320 0.008 0.000 0.203 263 K C 0.300 176.910 176.600 0.017 0.000 1.050 263 K CA 0.771 57.066 56.287 0.015 0.000 0.945 263 K CB 0.076 32.587 32.500 0.019 0.000 0.732 263 K HN 0.423 nan 8.250 nan 0.000 0.451 264 N N -1.113 117.597 118.700 0.017 0.000 2.995 264 N HA -0.127 4.618 4.740 0.008 0.000 0.247 264 N C -0.284 175.241 175.510 0.026 0.000 1.129 264 N CA 0.251 53.312 53.050 0.019 0.000 0.721 264 N CB -1.713 36.784 38.487 0.016 0.000 1.079 264 N HN -0.008 nan 8.380 nan 0.000 0.553 265 L N -0.368 120.876 121.223 0.036 0.000 2.450 265 L HA 0.087 4.432 4.340 0.008 0.000 0.224 265 L C 0.918 177.814 176.870 0.043 0.000 1.149 265 L CA 1.109 55.974 54.840 0.043 0.000 0.816 265 L CB -0.192 41.903 42.059 0.060 0.000 0.932 265 L HN 0.380 nan 8.230 nan 0.000 0.449 266 S N -0.943 114.783 115.700 0.042 0.000 3.349 266 S HA -0.227 4.247 4.470 0.008 0.000 0.437 266 S C 0.805 175.433 174.600 0.047 0.000 0.771 266 S CA 0.770 58.992 58.200 0.037 0.000 1.354 266 S CB -0.374 62.840 63.200 0.024 0.000 1.126 266 S HN 0.535 nan 8.310 nan 0.000 0.687 267 R N 3.333 123.874 120.500 0.067 0.000 2.834 267 R HA 0.741 5.085 4.340 0.008 0.000 0.120 267 R C -0.403 175.935 176.300 0.063 0.000 1.716 267 R CA 0.083 56.228 56.100 0.075 0.000 1.406 267 R CB 0.578 30.951 30.300 0.122 0.000 1.249 267 R HN 0.556 nan 8.270 nan 0.000 0.451 268 I N 1.010 121.636 120.570 0.092 0.000 2.667 268 I HA 0.101 4.276 4.170 0.008 0.000 0.291 268 I C -2.052 174.081 176.117 0.026 0.000 1.722 268 I CA -0.391 60.947 61.300 0.062 0.000 1.075 268 I CB 1.637 39.668 38.000 0.052 0.000 1.591 268 I HN 0.713 nan 8.210 nan 0.000 0.471 269 H N 5.905 125.082 119.070 0.179 0.000 3.151 269 H HA 0.261 4.820 4.556 0.005 0.000 0.333 269 H C -2.284 173.152 175.328 0.181 0.000 1.093 269 H CA -0.428 55.758 56.048 0.231 0.000 1.342 269 H CB 2.836 32.673 29.762 0.125 0.000 1.983 269 H HN 0.212 nan 8.280 nan 0.000 0.503 270 P HA -0.102 nan 4.420 nan 0.000 0.224 270 P C 0.182 177.565 177.300 0.139 0.000 1.268 270 P CA 0.623 63.867 63.100 0.240 0.000 0.686 270 P CB 0.481 32.369 31.700 0.314 0.000 0.830 271 V N -3.663 116.314 119.914 0.105 0.000 4.294 271 V HA -0.241 3.884 4.120 0.008 0.000 0.246 271 V C 0.094 176.208 176.094 0.032 0.000 0.416 271 V CA 1.040 63.377 62.300 0.063 0.000 0.887 271 V CB -3.376 28.484 31.823 0.061 0.000 0.922 271 V HN 0.676 nan 8.190 nan 0.000 1.323 272 S N -1.626 114.084 115.700 0.017 0.000 4.031 272 S HA -0.145 4.330 4.470 0.008 0.000 0.685 272 S C 0.355 174.943 174.600 -0.019 0.000 0.953 272 S CA 1.068 59.268 58.200 -0.000 0.000 1.240 272 S CB -0.596 62.610 63.200 0.010 0.000 1.832 272 S HN 0.929 nan 8.310 nan 0.000 0.446 273 T N 2.648 117.172 114.554 -0.050 0.000 1.832 273 T HA 0.579 4.933 4.350 0.008 0.000 0.171 273 T C 0.503 175.115 174.700 -0.147 0.000 0.718 273 T CA 0.013 62.056 62.100 -0.094 0.000 0.980 273 T CB 0.184 69.003 68.868 -0.080 0.000 3.173 273 T HN 0.827 nan 8.240 nan 0.000 0.399 274 M N 1.672 121.178 119.600 -0.157 0.000 2.494 274 M HA 0.798 5.283 4.480 0.008 0.000 0.300 274 M C -0.751 175.472 176.300 -0.128 0.000 1.189 274 M CA -0.687 54.504 55.300 -0.181 0.000 0.982 274 M CB 1.670 34.167 32.600 -0.171 0.000 1.534 274 M HN 0.275 nan 8.290 nan 0.000 0.488 275 V N 2.044 121.888 119.914 -0.117 0.000 2.564 275 V HA 0.342 4.467 4.120 0.008 0.000 0.259 275 V C -0.700 175.361 176.094 -0.056 0.000 0.936 275 V CA 0.145 62.394 62.300 -0.085 0.000 0.867 275 V CB 0.655 32.445 31.823 -0.054 0.000 1.076 275 V HN 1.117 nan 8.190 nan 0.000 0.476 276 Q N 2.369 122.137 119.800 -0.053 0.000 1.859 276 Q HA 0.196 4.541 4.340 0.008 0.000 0.180 276 Q C 1.580 177.571 176.000 -0.015 0.000 0.765 276 Q CA 0.402 56.188 55.803 -0.027 0.000 0.888 276 Q CB 1.526 30.233 28.738 -0.051 0.000 1.230 276 Q HN 0.860 nan 8.270 nan 0.000 0.402 277 G N 1.891 110.674 108.800 -0.029 0.000 2.672 277 G HA2 -0.218 3.747 3.960 0.008 0.000 0.218 277 G HA3 -0.218 3.747 3.960 0.008 0.000 0.218 277 G C 0.705 175.610 174.900 0.008 0.000 1.238 277 G CA 1.206 46.290 45.100 -0.026 0.000 0.791 277 G HN 0.294 nan 8.290 nan 0.000 0.606 278 M N -2.044 117.588 119.600 0.053 0.000 5.251 278 M HA 0.177 4.662 4.480 0.008 0.000 0.606 278 M C -1.016 175.367 176.300 0.137 0.000 2.162 278 M CA -0.769 54.567 55.300 0.061 0.000 0.350 278 M CB -0.080 32.537 32.600 0.029 0.000 3.164 278 M HN 0.528 nan 8.290 nan 0.000 0.664 279 Y N -0.941 119.336 120.300 -0.038 0.000 2.911 279 Y HA 0.604 5.159 4.550 0.009 0.000 0.257 279 Y C 0.749 176.626 175.900 -0.038 0.000 0.920 279 Y CA -0.667 57.413 58.100 -0.034 0.000 1.134 279 Y CB 0.395 38.834 38.460 -0.035 0.000 1.200 279 Y HN 0.527 nan 8.280 nan 0.000 0.625 280 G N 3.542 112.362 108.800 0.032 0.000 2.635 280 G HA2 -0.055 3.910 3.960 0.008 0.000 0.264 280 G HA3 -0.055 3.910 3.960 0.008 0.000 0.264 280 G C -0.424 174.448 174.900 -0.046 0.000 0.583 280 G CA 0.225 45.316 45.100 -0.015 0.000 1.071 280 G HN 0.557 nan 8.290 nan 0.000 0.270 281 I N 2.111 122.686 120.570 0.007 0.000 2.447 281 I HA 0.130 4.305 4.170 0.008 0.000 0.287 281 I C 0.872 176.930 176.117 -0.098 0.000 1.023 281 I CA -0.607 60.690 61.300 -0.005 0.000 1.083 281 I CB 1.926 39.975 38.000 0.081 0.000 1.245 281 I HN 0.746 nan 8.210 nan 0.000 0.434 282 E N 6.270 126.410 120.200 -0.100 0.000 3.483 282 E HA -0.232 4.123 4.350 0.008 0.000 0.219 282 E C -0.420 175.992 176.600 -0.314 0.000 0.894 282 E CA 0.782 57.095 56.400 -0.145 0.000 0.837 282 E CB -0.319 29.335 29.700 -0.078 0.000 0.994 282 E HN 0.726 nan 8.360 nan 0.000 0.362 283 N N -0.566 117.945 118.700 -0.316 0.000 2.230 283 N HA -0.170 4.575 4.740 0.008 0.000 0.242 283 N C 0.201 175.431 175.510 -0.467 0.000 0.917 283 N CA 0.242 53.018 53.050 -0.456 0.000 1.251 283 N CB -0.887 37.069 38.487 -0.885 0.000 1.717 283 N HN 0.096 nan 8.380 nan 0.000 0.388 284 E N 0.925 120.759 120.200 -0.610 0.000 2.049 284 E HA -0.128 4.226 4.350 0.008 0.000 0.198 284 E C 1.123 177.415 176.600 -0.513 0.000 1.007 284 E CA 2.589 58.748 56.400 -0.401 0.000 0.809 284 E CB -0.169 29.373 29.700 -0.263 0.000 0.749 284 E HN 0.468 nan 8.360 nan 0.000 0.450 285 V N -1.287 118.080 119.914 -0.913 0.000 0.646 285 V HA -0.303 3.822 4.120 0.008 0.000 0.092 285 V C -0.137 175.460 176.094 -0.827 0.000 1.362 285 V CA 0.945 62.797 62.300 -0.746 0.000 3.240 285 V CB -2.064 29.577 31.823 -0.303 0.000 0.485 285 V HN 0.503 nan 8.190 nan 0.000 0.484 286 F N 0.817 120.707 119.950 -0.099 0.000 2.057 286 F HA 0.234 4.765 4.527 0.008 0.000 0.427 286 F C -0.848 174.919 175.800 -0.056 0.000 1.188 286 F CA 0.213 58.164 58.000 -0.082 0.000 1.377 286 F CB -1.821 37.135 39.000 -0.075 0.000 2.196 286 F HN 1.676 nan 8.300 nan 0.000 0.728 287 L N 0.642 121.984 121.223 0.199 0.000 3.012 287 L HA 0.383 4.727 4.340 0.008 0.000 0.299 287 L C 0.465 177.352 176.870 0.029 0.000 0.830 287 L CA 0.268 55.162 54.840 0.090 0.000 1.105 287 L CB -0.026 42.113 42.059 0.134 0.000 1.733 287 L HN 1.078 nan 8.230 nan 0.000 0.361 288 S N 0.462 116.167 115.700 0.009 0.000 2.380 288 S HA 0.753 5.227 4.470 0.008 0.000 0.168 288 S C -0.948 173.614 174.600 -0.063 0.000 1.296 288 S CA 0.215 58.407 58.200 -0.013 0.000 2.072 288 S CB -0.036 63.166 63.200 0.003 0.000 0.456 288 S HN 0.737 nan 8.310 nan 0.000 0.388 289 L N 0.872 122.050 121.223 -0.076 0.000 1.161 289 L HA -0.013 4.332 4.340 0.008 0.000 0.421 289 L C -3.000 173.773 176.870 -0.161 0.000 1.003 289 L CA -0.542 54.200 54.840 -0.163 0.000 1.159 289 L CB -1.489 40.429 42.059 -0.235 0.000 1.272 289 L HN 0.403 nan 8.230 nan 0.000 0.727 290 P HA 0.275 nan 4.420 nan 0.000 0.264 290 P C -0.417 176.747 177.300 -0.227 0.000 1.193 290 P CA 0.026 62.908 63.100 -0.363 0.000 0.763 290 P CB 0.693 31.816 31.700 -0.962 0.000 0.810 291 C N 1.972 121.214 119.300 -0.097 0.000 3.291 291 C HA 0.626 5.091 4.460 0.008 0.000 0.316 291 C C 0.175 175.171 174.990 0.010 0.000 1.391 291 C CA -0.934 58.049 59.018 -0.059 0.000 1.394 291 C CB 1.453 29.165 27.740 -0.047 0.000 1.744 291 C HN 0.531 nan 8.230 nan 0.000 0.461 292 V N 0.396 120.312 119.914 0.004 0.000 2.370 292 V HA 0.822 4.946 4.120 0.008 0.000 0.283 292 V C -0.889 175.227 176.094 0.038 0.000 1.023 292 V CA -0.170 62.151 62.300 0.036 0.000 0.857 292 V CB 0.797 32.630 31.823 0.016 0.000 0.985 292 V HN 0.686 nan 8.190 nan 0.000 0.443 293 L N 6.211 127.473 121.223 0.065 0.000 2.334 293 L HA 0.766 5.111 4.340 0.008 0.000 0.275 293 L C 0.161 177.047 176.870 0.027 0.000 1.036 293 L CA 0.146 55.007 54.840 0.036 0.000 0.807 293 L CB 1.637 43.715 42.059 0.031 0.000 1.231 293 L HN 1.103 nan 8.230 nan 0.000 0.438 294 N N 0.906 119.608 118.700 0.004 0.000 3.339 294 N HA 0.353 5.098 4.740 0.008 0.000 0.275 294 N C 0.446 175.949 175.510 -0.011 0.000 1.514 294 N CA -0.230 52.822 53.050 0.003 0.000 0.879 294 N CB 0.381 38.875 38.487 0.012 0.000 1.557 294 N HN 0.523 nan 8.380 nan 0.000 0.524 295 A N -0.212 122.607 122.820 -0.001 0.000 1.936 295 A HA -0.365 3.960 4.320 0.008 0.000 0.260 295 A C 1.767 179.341 177.584 -0.017 0.000 2.436 295 A CA 3.266 55.302 52.037 -0.002 0.000 0.777 295 A CB -0.848 18.159 19.000 0.012 0.000 0.823 295 A HN 0.722 nan 8.150 nan 0.000 0.576 296 R N -3.359 117.112 120.500 -0.049 0.000 2.513 296 R HA 0.429 4.774 4.340 0.008 0.000 0.245 296 R C 1.063 177.186 176.300 -0.296 0.000 0.908 296 R CA 1.154 57.174 56.100 -0.133 0.000 1.023 296 R CB 1.079 31.352 30.300 -0.046 0.000 1.338 296 R HN 0.974 nan 8.270 nan 0.000 0.575 297 G N -0.207 108.487 108.800 -0.176 0.000 2.579 297 G HA2 0.093 4.058 3.960 0.008 0.000 0.080 297 G HA3 0.093 4.058 3.960 0.008 0.000 0.080 297 G C -1.604 173.249 174.900 -0.078 0.000 1.040 297 G CA -0.376 44.629 45.100 -0.160 0.000 1.118 297 G HN 0.086 nan 8.290 nan 0.000 0.485 298 L N -1.026 120.162 121.223 -0.059 0.000 2.334 298 L HA 0.976 5.321 4.340 0.008 0.000 0.272 298 L C 0.035 176.898 176.870 -0.011 0.000 1.020 298 L CA -0.463 54.362 54.840 -0.025 0.000 0.812 298 L CB 2.045 44.090 42.059 -0.024 0.000 1.264 298 L HN 0.811 nan 8.230 nan 0.000 0.439 302 V N 5.182 125.052 119.914 -0.073 0.000 2.769 302 V HA 0.667 4.792 4.120 0.008 0.000 0.312 302 V C -0.955 175.062 176.094 -0.128 0.000 1.058 302 V CA -0.925 61.312 62.300 -0.106 0.000 0.952 302 V CB 1.673 33.423 31.823 -0.122 0.000 1.019 302 V HN 0.799 nan 8.190 nan 0.000 0.445 303 I N 5.216 125.684 120.570 -0.171 0.000 2.282 303 I HA 0.366 4.540 4.170 0.008 0.000 0.290 303 I C -0.010 175.978 176.117 -0.215 0.000 1.090 303 I CA -1.007 60.182 61.300 -0.186 0.000 1.231 303 I CB -0.127 37.732 38.000 -0.234 0.000 1.434 303 I HN 0.450 nan 8.210 nan 0.000 0.487 304 N N 6.944 125.542 118.700 -0.170 0.000 2.415 304 N HA 0.441 5.186 4.740 0.008 0.000 0.250 304 N C -0.009 175.476 175.510 -0.041 0.000 1.127 304 N CA -0.136 52.812 53.050 -0.169 0.000 0.945 304 N CB 0.799 39.241 38.487 -0.076 0.000 1.196 304 N HN 0.417 nan 8.380 nan 0.000 0.499 305 Q N 0.769 120.540 119.800 -0.049 0.000 3.017 305 Q HA 0.268 4.613 4.340 0.008 0.000 0.281 305 Q C -1.380 174.661 176.000 0.068 0.000 0.928 305 Q CA -0.504 55.340 55.803 0.069 0.000 0.823 305 Q CB 1.168 29.928 28.738 0.036 0.000 1.844 305 Q HN 0.624 nan 8.270 nan 0.000 0.523 306 K N -0.405 120.055 120.400 0.100 0.000 2.719 306 K HA 0.458 4.783 4.320 0.008 0.000 0.281 306 K C -1.053 175.595 176.600 0.080 0.000 0.991 306 K CA -0.811 55.532 56.287 0.094 0.000 0.760 306 K CB 0.515 33.089 32.500 0.124 0.000 1.438 306 K HN 0.520 nan 8.250 nan 0.000 0.350 307 L N 0.337 121.611 121.223 0.085 0.000 2.946 307 L HA 0.347 4.692 4.340 0.008 0.000 0.189 307 L C 0.143 177.047 176.870 0.056 0.000 1.249 307 L CA -0.315 54.561 54.840 0.060 0.000 1.098 307 L CB 0.407 42.501 42.059 0.059 0.000 2.064 307 L HN 0.765 nan 8.230 nan 0.000 0.522 308 K N -0.055 120.367 120.400 0.037 0.000 2.684 308 K HA 0.139 4.463 4.320 0.008 0.000 0.189 308 K C -0.886 175.725 176.600 0.019 0.000 1.154 308 K CA -0.069 56.235 56.287 0.027 0.000 1.109 308 K CB 0.335 32.840 32.500 0.008 0.000 0.826 308 K HN 0.564 nan 8.250 nan 0.000 0.501 309 D N 1.180 121.591 120.400 0.018 0.000 2.619 309 D HA 0.087 4.732 4.640 0.008 0.000 0.224 309 D C 0.301 176.608 176.300 0.011 0.000 1.133 309 D CA -0.002 53.998 54.000 0.000 0.000 1.017 309 D CB 0.623 41.403 40.800 -0.034 0.000 1.077 309 D HN 0.227 nan 8.370 nan 0.000 0.503 310 D N 0.809 121.223 120.400 0.023 0.000 3.164 310 D HA -0.359 4.285 4.640 0.008 0.000 0.194 310 D C 1.131 177.472 176.300 0.068 0.000 1.437 310 D CA 1.888 55.910 54.000 0.036 0.000 2.125 310 D CB -1.151 39.663 40.800 0.023 0.000 1.321 310 D HN 0.407 nan 8.370 nan 0.000 0.465 311 E N -0.048 120.208 120.200 0.093 0.000 2.097 311 E HA -0.224 4.131 4.350 0.008 0.000 0.196 311 E C 2.307 178.984 176.600 0.128 0.000 1.000 311 E CA 2.385 58.879 56.400 0.156 0.000 0.804 311 E CB -0.003 29.845 29.700 0.247 0.000 0.740 311 E HN 0.516 nan 8.360 nan 0.000 0.454 312 V N -0.124 119.852 119.914 0.102 0.000 2.231 312 V HA -0.320 3.805 4.120 0.008 0.000 0.248 312 V C 2.332 178.474 176.094 0.080 0.000 1.054 312 V CA 1.982 64.337 62.300 0.091 0.000 1.015 312 V CB -1.433 30.423 31.823 0.055 0.000 0.638 312 V HN 0.310 nan 8.190 nan 0.000 0.444 313 A N -0.493 122.363 122.820 0.060 0.000 1.883 313 A HA -0.301 4.024 4.320 0.008 0.000 0.217 313 A C 2.270 179.899 177.584 0.073 0.000 1.186 313 A CA 2.376 54.446 52.037 0.055 0.000 0.624 313 A CB -0.780 18.246 19.000 0.044 0.000 0.822 313 A HN 0.684 nan 8.150 nan 0.000 0.444 314 Q N -0.846 119.003 119.800 0.082 0.000 1.978 314 Q HA -0.276 4.069 4.340 0.008 0.000 0.211 314 Q C 2.180 178.236 176.000 0.094 0.000 1.013 314 Q CA 2.225 58.082 55.803 0.089 0.000 0.869 314 Q CB -0.498 28.305 28.738 0.108 0.000 0.953 314 Q HN 0.759 nan 8.270 nan 0.000 0.415 315 L N 1.094 122.381 121.223 0.106 0.000 1.963 315 L HA -0.332 4.013 4.340 0.008 0.000 0.220 315 L C 2.440 179.380 176.870 0.118 0.000 1.076 315 L CA 2.724 57.630 54.840 0.110 0.000 0.772 315 L CB -0.781 41.354 42.059 0.127 0.000 0.892 315 L HN 0.247 nan 8.230 nan 0.000 0.435 316 K N 0.132 120.603 120.400 0.120 0.000 2.001 316 K HA -0.351 3.973 4.320 0.008 0.000 0.223 316 K C 1.884 178.550 176.600 0.110 0.000 1.055 316 K CA 2.685 59.038 56.287 0.110 0.000 0.965 316 K CB -1.281 31.258 32.500 0.065 0.000 0.730 316 K HN 0.604 nan 8.250 nan 0.000 0.449 317 N N 0.285 119.041 118.700 0.094 0.000 2.132 317 N HA -0.200 4.545 4.740 0.008 0.000 0.191 317 N C 1.935 177.517 175.510 0.119 0.000 1.015 317 N CA 1.416 54.526 53.050 0.100 0.000 0.864 317 N CB -0.125 38.410 38.487 0.080 0.000 1.006 317 N HN 0.367 nan 8.380 nan 0.000 0.430 318 S N 0.023 115.790 115.700 0.112 0.000 2.365 318 S HA -0.206 4.268 4.470 0.008 0.000 0.221 318 S C 2.013 176.702 174.600 0.149 0.000 1.037 318 S CA 1.380 59.646 58.200 0.109 0.000 1.060 318 S CB -0.533 62.720 63.200 0.088 0.000 0.974 318 S HN 0.493 nan 8.310 nan 0.000 0.427 319 A N 1.305 124.234 122.820 0.183 0.000 1.881 319 A HA -0.309 4.016 4.320 0.008 0.000 0.219 319 A C 1.793 179.626 177.584 0.415 0.000 1.215 319 A CA 2.803 55.032 52.037 0.319 0.000 0.648 319 A CB -1.741 17.490 19.000 0.385 0.000 0.832 319 A HN 0.793 nan 8.150 nan 0.000 0.455 320 D N -1.742 118.852 120.400 0.323 0.000 2.156 320 D HA -0.217 4.428 4.640 0.008 0.000 0.190 320 D C 1.898 178.421 176.300 0.372 0.000 0.998 320 D CA 2.867 57.097 54.000 0.384 0.000 0.842 320 D CB -0.719 40.227 40.800 0.244 0.000 0.974 320 D HN 0.305 nan 8.370 nan 0.000 0.447 321 T N -0.821 113.861 114.554 0.215 0.000 2.714 321 T HA -0.199 4.155 4.350 0.008 0.000 0.268 321 T C 1.757 176.523 174.700 0.111 0.000 1.036 321 T CA 1.282 63.462 62.100 0.132 0.000 1.148 321 T CB -0.409 68.516 68.868 0.095 0.000 0.856 321 T HN 0.179 nan 8.240 nan 0.000 0.462 322 L N 0.206 121.524 121.223 0.158 0.000 2.068 322 L HA 0.015 4.359 4.340 0.008 0.000 0.204 322 L C 2.520 179.488 176.870 0.165 0.000 1.076 322 L CA 1.710 56.619 54.840 0.115 0.000 0.753 322 L CB -0.728 41.372 42.059 0.067 0.000 0.910 322 L HN 0.655 nan 8.230 nan 0.000 0.439 323 W N 1.120 122.528 121.300 0.180 0.000 2.317 323 W HA -0.190 4.474 4.660 0.008 0.000 0.318 323 W C 1.715 178.304 176.519 0.117 0.000 1.227 323 W CA 1.379 58.862 57.345 0.230 0.000 1.269 323 W CB -1.369 28.315 29.460 0.374 0.000 1.155 323 W HN 0.202 nan 8.180 nan 0.000 0.484 324 G N 2.177 110.744 108.800 -0.389 0.000 2.766 324 G HA2 -0.386 3.579 3.960 0.008 0.000 0.222 324 G HA3 -0.386 3.579 3.960 0.008 0.000 0.222 324 G C 1.339 176.015 174.900 -0.374 0.000 1.225 324 G CA 2.554 47.344 45.100 -0.517 0.000 0.784 324 G HN 0.283 nan 8.290 nan 0.000 0.631 325 I N 1.124 121.593 120.570 -0.168 0.000 2.353 325 I HA -0.070 4.105 4.170 0.008 0.000 0.248 325 I C 2.753 178.811 176.117 -0.098 0.000 1.119 325 I CA 1.335 62.568 61.300 -0.112 0.000 1.417 325 I CB -0.796 37.175 38.000 -0.048 0.000 1.078 325 I HN 0.472 nan 8.210 nan 0.000 0.421 326 Q N 0.835 120.600 119.800 -0.058 0.000 2.077 326 Q HA -0.306 4.039 4.340 0.008 0.000 0.206 326 Q C 2.138 178.123 176.000 -0.025 0.000 0.989 326 Q CA 1.716 57.521 55.803 0.003 0.000 0.853 326 Q CB -0.040 28.755 28.738 0.094 0.000 0.907 326 Q HN 0.168 nan 8.270 nan 0.000 0.418 327 K N 1.513 121.819 120.400 -0.155 0.000 2.007 327 K HA -0.296 4.028 4.320 0.008 0.000 0.231 327 K C 1.776 178.337 176.600 -0.065 0.000 1.044 327 K CA 2.223 58.390 56.287 -0.200 0.000 0.996 327 K CB -1.231 30.968 32.500 -0.502 0.000 0.738 327 K HN 0.717 nan 8.250 nan 0.000 0.447 328 D N 0.304 120.649 120.400 -0.091 0.000 2.137 328 D HA -0.222 4.423 4.640 0.008 0.000 0.189 328 D C 1.078 177.375 176.300 -0.005 0.000 0.998 328 D CA 0.935 54.910 54.000 -0.041 0.000 0.839 328 D CB -0.233 40.538 40.800 -0.049 0.000 0.962 328 D HN 0.089 nan 8.370 nan 0.000 0.446 329 L N 2.288 123.509 121.223 -0.003 0.000 5.009 329 L HA -0.081 4.263 4.340 0.008 0.000 0.250 329 L C -0.429 176.467 176.870 0.044 0.000 1.560 329 L CA 1.622 56.473 54.840 0.018 0.000 0.930 329 L CB -2.297 39.772 42.059 0.015 0.000 1.457 329 L HN 0.445 nan 8.230 nan 0.000 0.414 330 D N -0.948 119.506 120.400 0.090 0.000 3.439 330 D HA -0.177 4.468 4.640 0.008 0.000 0.218 330 D C -0.232 176.095 176.300 0.045 0.000 1.022 330 D CA 0.390 54.429 54.000 0.065 0.000 0.994 330 D CB -1.337 39.493 40.800 0.050 0.000 0.858 330 D HN 0.363 nan 8.370 nan 0.000 0.403 331 L N 0.000 121.246 121.223 0.038 0.000 2.949 331 L HA 0.000 4.345 4.340 0.008 0.000 0.249 331 L CA 0.000 54.852 54.840 0.020 0.000 0.813 331 L CB 0.000 42.059 42.059 0.001 0.000 0.961 331 L HN 0.000 nan 8.230 nan 0.000 0.502