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 1m6u_1_A DATA FIRST_RESID 63 DATA SEQUENCE FKVGPPFELV RDYCPVVESH TGRTLDLRII PRIDRGFDHI DEEWVGYKRN DATA SEQUENCE YFTLVSTFET ANCDLDTFLK SSFDLLVEDS SVESRLRVQY FAIKIKAKND DATA SEQUENCE DDDTEINLVQ HTAKRDKGPQ FCPSVCPLVP SPLPKHQIIR EASNVRNITK DATA SEQUENCE TKKYDSTFYL HRNHVNYEEY GVDSLLFSYP EDSIQKVARY ERVQFASSIS DATA SEQUENCE VKKPFQQNKH FSLHVILGAV VDPDTFHGEN PGIPYDELAL KNGSKGMFVY DATA SEQUENCE LQEMKTPPLI IRGRS 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 63 F HA 0.000 nan 4.527 nan 0.000 0.279 63 F C 0.000 175.841 175.800 0.069 0.000 0.967 63 F CA 0.000 58.035 58.000 0.058 0.000 1.383 63 F CB 0.000 39.031 39.000 0.052 0.000 1.145 64 K N 0.017 120.455 120.400 0.064 0.000 2.059 64 K HA 0.225 4.544 4.320 -0.001 0.000 0.212 64 K C 0.939 177.601 176.600 0.104 0.000 1.050 64 K CA 2.196 58.532 56.287 0.080 0.000 0.927 64 K CB -1.407 31.126 32.500 0.056 0.000 0.714 64 K HN 1.843 nan 8.250 nan 0.000 0.447 65 V N 0.872 120.817 119.914 0.052 0.000 2.555 65 V HA 0.536 4.656 4.120 -0.001 0.000 0.286 65 V C 1.100 177.262 176.094 0.114 0.000 1.044 65 V CA -0.242 62.083 62.300 0.043 0.000 1.026 65 V CB -0.184 31.557 31.823 -0.136 0.000 0.981 65 V HN 1.230 nan 8.190 nan 0.000 0.480 66 G N 6.258 115.171 108.800 0.188 0.000 2.829 66 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.628 66 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.628 66 G C -2.914 171.827 174.900 -0.265 0.000 1.412 66 G CA -0.885 44.288 45.100 0.122 0.000 0.864 66 G HN 0.677 nan 8.290 nan 0.000 0.544 67 P HA 0.323 nan 4.420 nan 0.000 0.271 67 P C -2.140 174.682 177.300 -0.796 0.000 1.233 67 P CA -0.701 61.366 63.100 -1.723 0.000 0.789 67 P CB 0.212 30.944 31.700 -1.612 0.000 0.951 68 P HA 0.369 nan 4.420 nan 0.000 0.281 68 P C -1.113 175.984 177.300 -0.339 0.000 1.264 68 P CA -0.183 62.763 63.100 -0.255 0.000 0.824 68 P CB 0.542 32.156 31.700 -0.144 0.000 1.092 69 F N -0.154 119.694 119.950 -0.169 0.000 2.508 69 F HA 0.382 4.909 4.527 -0.000 0.000 0.325 69 F C 0.766 176.499 175.800 -0.112 0.000 1.090 69 F CA -0.386 57.524 58.000 -0.150 0.000 0.945 69 F CB 1.789 40.720 39.000 -0.115 0.000 1.156 69 F HN 0.322 nan 8.300 nan 0.000 0.463 70 E N 2.792 123.008 120.200 0.027 0.000 2.277 70 E HA 0.494 4.844 4.350 -0.001 0.000 0.266 70 E C -1.396 175.210 176.600 0.010 0.000 0.901 70 E CA -1.049 55.350 56.400 -0.001 0.000 0.782 70 E CB 2.730 32.397 29.700 -0.054 0.000 1.228 70 E HN 0.581 nan 8.360 nan 0.000 0.424 71 L N 3.095 124.321 121.223 0.005 0.000 2.410 71 L HA 0.049 4.388 4.340 -0.001 0.000 0.273 71 L C 0.403 177.264 176.870 -0.016 0.000 1.152 71 L CA -0.150 54.693 54.840 0.004 0.000 0.855 71 L CB 1.095 43.154 42.059 -0.001 0.000 1.129 71 L HN 0.635 nan 8.230 nan 0.000 0.463 72 V N 4.597 124.506 119.914 -0.007 0.000 2.403 72 V HA 0.216 4.336 4.120 -0.001 0.000 0.239 72 V C 0.889 176.955 176.094 -0.048 0.000 1.041 72 V CA 1.520 63.813 62.300 -0.012 0.000 1.051 72 V CB -0.062 31.787 31.823 0.043 0.000 0.704 72 V HN 0.885 nan 8.190 nan 0.000 0.472 73 R N -0.535 119.916 120.500 -0.081 0.000 2.687 73 R HA 0.499 4.838 4.340 -0.001 0.000 0.265 73 R C -1.818 174.325 176.300 -0.261 0.000 1.048 73 R CA -0.586 55.368 56.100 -0.243 0.000 0.884 73 R CB 0.012 30.029 30.300 -0.472 0.000 1.258 73 R HN 0.223 nan 8.270 nan 0.000 0.469 74 D N 1.251 121.515 120.400 -0.226 0.000 2.329 74 D HA 0.301 4.941 4.640 -0.001 0.000 0.232 74 D C 0.087 176.293 176.300 -0.157 0.000 1.088 74 D CA 0.075 54.024 54.000 -0.086 0.000 0.835 74 D CB 1.205 41.988 40.800 -0.028 0.000 1.078 74 D HN 0.578 nan 8.370 nan 0.000 0.495 75 Y N 0.830 121.159 120.300 0.048 0.000 2.286 75 Y HA -0.007 4.542 4.550 -0.001 0.000 0.293 75 Y C 1.366 177.280 175.900 0.022 0.000 1.124 75 Y CA 0.195 58.322 58.100 0.046 0.000 1.178 75 Y CB 0.279 38.786 38.460 0.080 0.000 1.010 75 Y HN 0.462 nan 8.280 nan 0.000 0.536 76 C N -2.327 117.070 119.300 0.161 0.000 3.283 76 C HA 0.524 4.983 4.460 -0.001 0.000 0.359 76 C C -3.029 172.006 174.990 0.074 0.000 1.160 76 C CA -2.223 56.848 59.018 0.088 0.000 1.232 76 C CB 0.992 28.774 27.740 0.070 0.000 1.571 76 C HN -0.057 nan 8.230 nan 0.000 0.522 77 P HA 0.458 nan 4.420 nan 0.000 0.270 77 P C -0.902 176.449 177.300 0.086 0.000 1.223 77 P CA -0.214 62.928 63.100 0.070 0.000 0.785 77 P CB 0.508 32.243 31.700 0.058 0.000 0.923 78 V N 1.774 121.761 119.914 0.121 0.000 2.524 78 V HA 0.364 4.484 4.120 -0.001 0.000 0.297 78 V C 0.108 176.341 176.094 0.232 0.000 1.035 78 V CA -0.680 61.726 62.300 0.176 0.000 0.867 78 V CB 1.783 33.735 31.823 0.216 0.000 1.004 78 V HN 0.451 nan 8.190 nan 0.000 0.426 79 V N 0.708 120.768 119.914 0.243 0.000 2.881 79 V HA 0.724 4.843 4.120 -0.001 0.000 0.316 79 V C -0.088 176.193 176.094 0.311 0.000 1.070 79 V CA -0.762 61.684 62.300 0.243 0.000 0.976 79 V CB 2.060 33.963 31.823 0.133 0.000 1.038 79 V HN 0.776 nan 8.190 nan 0.000 0.446 80 E N 1.335 121.658 120.200 0.204 0.000 2.313 80 E HA 0.291 4.641 4.350 -0.001 0.000 0.276 80 E C 0.859 177.426 176.600 -0.056 0.000 1.031 80 E CA 0.326 56.669 56.400 -0.094 0.000 0.857 80 E CB 1.843 31.481 29.700 -0.103 0.000 1.040 80 E HN 0.840 nan 8.360 nan 0.000 0.408 81 S N 3.654 119.291 115.700 -0.105 0.000 2.348 81 S HA -0.171 4.298 4.470 -0.001 0.000 0.221 81 S C 1.448 176.055 174.600 0.012 0.000 1.033 81 S CA 1.263 59.454 58.200 -0.015 0.000 1.010 81 S CB -0.369 62.819 63.200 -0.019 0.000 0.891 81 S HN 0.582 nan 8.310 nan 0.000 0.442 82 H N 1.027 120.031 119.070 -0.110 0.000 2.353 82 H HA -0.001 4.555 4.556 -0.001 0.000 0.300 82 H C 2.259 177.558 175.328 -0.050 0.000 1.090 82 H CA 1.842 57.847 56.048 -0.072 0.000 1.327 82 H CB -0.647 29.067 29.762 -0.080 0.000 1.383 82 H HN 0.308 nan 8.280 nan 0.000 0.508 83 T N -1.943 112.661 114.554 0.085 0.000 3.037 83 T HA 0.223 4.573 4.350 -0.001 0.000 0.252 83 T C 1.773 176.494 174.700 0.035 0.000 1.073 83 T CA 0.695 62.822 62.100 0.045 0.000 1.091 83 T CB 0.185 69.072 68.868 0.032 0.000 0.935 83 T HN 0.648 nan 8.240 nan 0.000 0.488 84 G N 2.255 111.077 108.800 0.036 0.000 2.184 84 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.264 84 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.264 84 G C 0.257 175.192 174.900 0.058 0.000 0.975 84 G CA -0.105 45.020 45.100 0.041 0.000 0.642 84 G HN 0.473 nan 8.290 nan 0.000 0.536 85 R N 0.776 121.315 120.500 0.065 0.000 2.643 85 R HA 0.425 4.765 4.340 -0.001 0.000 0.270 85 R C 0.366 176.738 176.300 0.120 0.000 1.061 85 R CA 0.328 56.476 56.100 0.080 0.000 1.107 85 R CB 0.354 30.699 30.300 0.074 0.000 0.999 85 R HN 0.148 nan 8.270 nan 0.000 0.460 86 T N 3.646 118.265 114.554 0.108 0.000 2.870 86 T HA 0.062 4.412 4.350 -0.001 0.000 0.300 86 T C -0.180 174.610 174.700 0.151 0.000 0.989 86 T CA -0.190 61.984 62.100 0.124 0.000 1.139 86 T CB 0.444 69.364 68.868 0.087 0.000 0.920 86 T HN 0.100 nan 8.240 nan 0.000 0.537 87 L N 4.659 125.995 121.223 0.188 0.000 2.264 87 L HA 0.341 4.681 4.340 -0.001 0.000 0.289 87 L C -0.315 176.618 176.870 0.105 0.000 1.044 87 L CA -0.392 54.554 54.840 0.176 0.000 0.807 87 L CB 0.838 43.006 42.059 0.180 0.000 1.192 87 L HN 0.590 nan 8.230 nan 0.000 0.425 88 D N 6.512 126.959 120.400 0.079 0.000 2.348 88 D HA 0.330 4.970 4.640 -0.001 0.000 0.253 88 D C -0.224 176.104 176.300 0.047 0.000 1.161 88 D CA 0.140 54.172 54.000 0.054 0.000 0.876 88 D CB 1.746 42.567 40.800 0.036 0.000 1.160 88 D HN 0.433 nan 8.370 nan 0.000 0.459 89 L N 2.350 123.605 121.223 0.053 0.000 2.362 89 L HA 0.529 4.868 4.340 -0.001 0.000 0.275 89 L C 0.089 176.996 176.870 0.062 0.000 0.998 89 L CA -0.750 54.133 54.840 0.071 0.000 0.820 89 L CB 2.199 44.289 42.059 0.052 0.000 1.270 89 L HN 0.144 nan 8.230 nan 0.000 0.415 90 R N 3.752 124.301 120.500 0.082 0.000 2.512 90 R HA 0.511 4.850 4.340 -0.001 0.000 0.291 90 R C -1.275 175.065 176.300 0.068 0.000 1.097 90 R CA -0.506 55.625 56.100 0.050 0.000 0.940 90 R CB 1.361 31.671 30.300 0.016 0.000 1.198 90 R HN 0.590 nan 8.270 nan 0.000 0.429 91 I N 5.827 126.425 120.570 0.047 0.000 2.556 91 I HA 0.131 4.300 4.170 -0.001 0.000 0.284 91 I C 0.228 176.326 176.117 -0.033 0.000 1.114 91 I CA 0.104 61.421 61.300 0.030 0.000 1.418 91 I CB 0.863 38.862 38.000 -0.001 0.000 1.394 91 I HN 0.535 nan 8.210 nan 0.000 0.552 92 I N 8.777 129.315 120.570 -0.054 0.000 2.555 92 I HA 0.306 4.476 4.170 -0.001 0.000 0.275 92 I C -2.400 173.614 176.117 -0.172 0.000 1.082 92 I CA -1.620 59.619 61.300 -0.103 0.000 1.167 92 I CB 0.827 38.777 38.000 -0.084 0.000 1.312 92 I HN 0.308 nan 8.210 nan 0.000 0.493 93 P HA 0.571 nan 4.420 nan 0.000 0.287 93 P C -1.064 175.954 177.300 -0.469 0.000 1.290 93 P CA -0.899 61.871 63.100 -0.550 0.000 0.889 93 P CB 2.533 33.525 31.700 -1.180 0.000 1.190 94 R N 1.353 121.686 120.500 -0.278 0.000 2.633 94 R HA 0.436 4.776 4.340 -0.001 0.000 0.256 94 R C -1.270 175.129 176.300 0.165 0.000 1.131 94 R CA -0.576 55.532 56.100 0.014 0.000 0.994 94 R CB 1.230 31.559 30.300 0.047 0.000 1.261 94 R HN 0.398 nan 8.270 nan 0.000 0.446 95 I N 4.360 125.104 120.570 0.290 0.000 2.287 95 I HA 0.123 4.292 4.170 -0.001 0.000 0.290 95 I C 0.302 176.599 176.117 0.300 0.000 1.069 95 I CA -0.226 61.267 61.300 0.321 0.000 1.237 95 I CB 1.334 39.519 38.000 0.308 0.000 1.418 95 I HN 0.562 nan 8.210 nan 0.000 0.481 96 D N 6.125 126.712 120.400 0.311 0.000 2.349 96 D HA 0.045 4.685 4.640 -0.001 0.000 0.224 96 D C 0.617 177.132 176.300 0.358 0.000 1.029 96 D CA 0.583 54.797 54.000 0.358 0.000 0.879 96 D CB 0.352 41.350 40.800 0.329 0.000 0.906 96 D HN 0.486 nan 8.370 nan 0.000 0.528 97 R N -1.813 118.886 120.500 0.332 0.000 2.725 97 R HA 0.375 4.715 4.340 -0.001 0.000 0.254 97 R C -0.025 176.466 176.300 0.318 0.000 1.076 97 R CA 0.200 56.473 56.100 0.288 0.000 0.940 97 R CB 0.796 31.237 30.300 0.235 0.000 1.260 97 R HN -0.004 nan 8.270 nan 0.000 0.466 98 G N 1.770 110.687 108.800 0.195 0.000 2.391 98 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.204 98 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.204 98 G C -0.757 173.875 174.900 -0.447 0.000 1.012 98 G CA 0.050 45.141 45.100 -0.015 0.000 0.651 98 G HN 0.360 nan 8.290 nan 0.000 0.494 99 F N 1.141 121.207 119.950 0.193 0.000 2.569 99 F HA 0.768 5.295 4.527 -0.001 0.000 0.312 99 F C -0.494 175.501 175.800 0.324 0.000 1.109 99 F CA -0.872 57.250 58.000 0.203 0.000 0.919 99 F CB 2.502 41.599 39.000 0.162 0.000 1.211 99 F HN 0.019 nan 8.300 nan 0.000 0.446 100 D N -0.040 120.650 120.400 0.483 0.000 2.596 100 D HA 0.245 4.885 4.640 -0.001 0.000 0.262 100 D C -1.475 174.883 176.300 0.096 0.000 1.210 100 D CA -0.649 53.579 54.000 0.380 0.000 0.873 100 D CB 1.715 42.602 40.800 0.145 0.000 1.408 100 D HN 0.674 nan 8.370 nan 0.000 0.441 101 H N -0.015 118.842 119.070 -0.355 0.000 2.517 101 H HA 0.709 5.264 4.556 -0.001 0.000 0.317 101 H C -0.530 174.610 175.328 -0.312 0.000 1.080 101 H CA -0.799 54.850 56.048 -0.665 0.000 1.301 101 H CB 1.271 30.298 29.762 -1.226 0.000 1.425 101 H HN 0.254 nan 8.280 nan 0.000 0.471 102 I N 3.390 123.811 120.570 -0.249 0.000 2.571 102 I HA 0.186 4.355 4.170 -0.001 0.000 0.289 102 I C -0.938 175.120 176.117 -0.098 0.000 1.115 102 I CA -0.579 60.623 61.300 -0.164 0.000 1.045 102 I CB 1.401 39.341 38.000 -0.099 0.000 1.238 102 I HN 0.902 nan 8.210 nan 0.000 0.424 103 D N 7.228 127.587 120.400 -0.069 0.000 2.737 103 D HA -0.166 4.473 4.640 -0.001 0.000 0.238 103 D C 0.095 176.361 176.300 -0.058 0.000 1.157 103 D CA 1.286 55.257 54.000 -0.048 0.000 0.694 103 D CB -0.382 40.398 40.800 -0.034 0.000 1.021 103 D HN 0.797 nan 8.370 nan 0.000 0.420 104 E N -2.119 118.036 120.200 -0.076 0.000 2.971 104 E HA -0.259 4.091 4.350 -0.001 0.000 0.278 104 E C -0.022 176.499 176.600 -0.132 0.000 1.009 104 E CA 1.276 57.614 56.400 -0.103 0.000 0.862 104 E CB -1.694 27.972 29.700 -0.057 0.000 1.436 104 E HN 0.755 nan 8.360 nan 0.000 0.434 105 E N -0.928 119.168 120.200 -0.173 0.000 2.292 105 E HA 0.392 4.742 4.350 -0.001 0.000 0.272 105 E C -0.729 175.750 176.600 -0.202 0.000 0.881 105 E CA -0.721 55.600 56.400 -0.131 0.000 0.754 105 E CB 0.902 30.582 29.700 -0.033 0.000 1.201 105 E HN 0.021 nan 8.360 nan 0.000 0.425 106 W N 2.632 123.973 121.300 0.068 0.000 2.437 106 W HA 0.321 4.980 4.660 -0.002 0.000 0.312 106 W C -0.533 176.066 176.519 0.133 0.000 1.242 106 W CA -0.373 57.033 57.345 0.103 0.000 1.340 106 W CB 0.671 30.146 29.460 0.026 0.000 1.327 106 W HN 0.133 nan 8.180 nan 0.000 0.476 107 V N 4.214 124.281 119.914 0.254 0.000 2.513 107 V HA 0.859 4.979 4.120 -0.001 0.000 0.299 107 V C 0.502 176.476 176.094 -0.200 0.000 1.035 107 V CA -0.783 61.534 62.300 0.027 0.000 0.889 107 V CB 1.129 32.857 31.823 -0.158 0.000 0.988 107 V HN 0.614 nan 8.190 nan 0.000 0.440 108 G N 2.480 111.032 108.800 -0.413 0.000 2.685 108 G HA2 0.767 4.727 3.960 -0.001 0.000 0.298 108 G HA3 0.767 4.727 3.960 -0.001 0.000 0.298 108 G C -1.997 172.374 174.900 -0.881 0.000 1.277 108 G CA -0.580 43.985 45.100 -0.891 0.000 0.986 108 G HN 0.484 nan 8.290 nan 0.000 0.487 109 Y N -1.096 119.116 120.300 -0.146 0.000 2.524 109 Y HA 0.522 5.072 4.550 -0.001 0.000 0.347 109 Y C 1.502 177.389 175.900 -0.021 0.000 1.005 109 Y CA -0.431 57.634 58.100 -0.058 0.000 1.025 109 Y CB 1.866 40.281 38.460 -0.075 0.000 1.275 109 Y HN 0.752 nan 8.280 nan 0.000 0.460 110 K N 1.388 121.887 120.400 0.165 0.000 2.015 110 K HA -0.194 4.126 4.320 -0.001 0.000 0.220 110 K C 1.365 178.003 176.600 0.063 0.000 1.055 110 K CA 2.256 58.623 56.287 0.132 0.000 0.951 110 K CB -0.677 31.890 32.500 0.112 0.000 0.725 110 K HN 0.651 nan 8.250 nan 0.000 0.449 111 R N 0.577 121.038 120.500 -0.065 0.000 2.313 111 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 111 R C 0.473 176.407 176.300 -0.610 0.000 0.958 111 R CA 0.046 55.933 56.100 -0.355 0.000 1.047 111 R CB -0.889 29.253 30.300 -0.263 0.000 0.955 111 R HN 0.661 nan 8.270 nan 0.000 0.481 112 N N 1.460 120.000 118.700 -0.267 0.000 3.229 112 N HA 0.022 4.762 4.740 -0.001 0.000 0.275 112 N C -0.850 174.616 175.510 -0.073 0.000 1.225 112 N CA -0.260 52.675 53.050 -0.193 0.000 1.119 112 N CB 0.182 38.675 38.487 0.010 0.000 1.392 112 N HN -0.120 nan 8.380 nan 0.000 0.520 113 Y N 1.953 122.250 120.300 -0.004 0.000 2.904 113 Y HA -0.080 4.469 4.550 -0.001 0.000 0.336 113 Y C 0.738 176.649 175.900 0.019 0.000 1.263 113 Y CA -0.215 57.861 58.100 -0.040 0.000 1.547 113 Y CB -0.363 38.018 38.460 -0.131 0.000 1.272 113 Y HN 0.218 nan 8.280 nan 0.000 0.596 114 F N -0.804 119.266 119.950 0.199 0.000 2.411 114 F HA 0.790 5.316 4.527 -0.001 0.000 0.324 114 F C -0.008 175.901 175.800 0.183 0.000 1.086 114 F CA -1.146 56.961 58.000 0.178 0.000 1.028 114 F CB 0.701 39.859 39.000 0.263 0.000 1.284 114 F HN 0.234 nan 8.300 nan 0.000 0.501 115 T N 3.415 118.228 114.554 0.432 0.000 2.809 115 T HA 0.553 4.903 4.350 -0.001 0.000 0.284 115 T C -1.512 173.454 174.700 0.444 0.000 0.992 115 T CA -0.382 61.904 62.100 0.310 0.000 0.957 115 T CB 1.234 70.234 68.868 0.220 0.000 0.942 115 T HN 0.672 nan 8.240 nan 0.000 0.439 116 L N 6.062 127.540 121.223 0.423 0.000 2.381 116 L HA 0.861 5.200 4.340 -0.001 0.000 0.274 116 L C -0.736 176.327 176.870 0.322 0.000 0.988 116 L CA -0.807 54.276 54.840 0.405 0.000 0.824 116 L CB 1.440 43.788 42.059 0.481 0.000 1.263 116 L HN 0.517 nan 8.230 nan 0.000 0.410 117 V N 1.525 121.561 119.914 0.204 0.000 3.102 117 V HA 1.021 5.141 4.120 -0.001 0.000 0.312 117 V C -0.545 175.582 176.094 0.054 0.000 1.135 117 V CA -0.392 61.989 62.300 0.135 0.000 1.022 117 V CB 1.669 33.541 31.823 0.082 0.000 1.056 117 V HN 1.002 nan 8.190 nan 0.000 0.436 118 S N 0.444 116.168 115.700 0.040 0.000 2.565 118 S HA 0.801 5.271 4.470 -0.001 0.000 0.274 118 S C -0.558 174.049 174.600 0.011 0.000 1.144 118 S CA 0.207 58.403 58.200 -0.008 0.000 0.849 118 S CB 1.792 64.991 63.200 -0.002 0.000 1.103 118 S HN 2.092 nan 8.310 nan 0.000 0.455 119 T N 0.324 114.871 114.554 -0.011 0.000 2.693 119 T HA 0.914 5.263 4.350 -0.001 0.000 0.278 119 T C -0.906 173.850 174.700 0.093 0.000 0.994 119 T CA -0.726 61.373 62.100 -0.002 0.000 1.033 119 T CB 1.183 69.972 68.868 -0.131 0.000 1.342 119 T HN 1.337 nan 8.240 nan 0.000 0.538 120 F N -1.302 118.570 119.950 -0.130 0.000 2.631 120 F HA 0.884 5.410 4.527 -0.001 0.000 0.308 120 F C -1.161 174.518 175.800 -0.202 0.000 1.097 120 F CA -0.973 56.942 58.000 -0.142 0.000 0.952 120 F CB 1.633 40.562 39.000 -0.118 0.000 1.307 120 F HN 0.731 nan 8.300 nan 0.000 0.450 121 E N 0.651 120.766 120.200 -0.141 0.000 2.312 121 E HA 0.465 4.815 4.350 -0.001 0.000 0.267 121 E C -1.246 175.253 176.600 -0.167 0.000 0.894 121 E CA -1.242 54.984 56.400 -0.289 0.000 0.773 121 E CB 2.476 32.065 29.700 -0.184 0.000 1.241 121 E HN 0.730 nan 8.360 nan 0.000 0.432 122 T N -0.871 113.536 114.554 -0.246 0.000 3.253 122 T HA 0.437 4.787 4.350 -0.001 0.000 0.391 122 T C 0.869 175.518 174.700 -0.084 0.000 1.527 122 T CA -0.389 61.635 62.100 -0.127 0.000 1.268 122 T CB 0.926 69.700 68.868 -0.157 0.000 1.126 122 T HN 0.468 nan 8.240 nan 0.000 0.620 123 A N 3.269 126.058 122.820 -0.052 0.000 1.997 123 A HA -0.188 4.131 4.320 -0.001 0.000 0.221 123 A C 1.974 179.547 177.584 -0.017 0.000 1.172 123 A CA 1.720 53.735 52.037 -0.037 0.000 0.645 123 A CB -0.558 18.430 19.000 -0.020 0.000 0.813 123 A HN 0.866 nan 8.150 nan 0.000 0.454 124 N N -1.382 117.322 118.700 0.007 0.000 2.376 124 N HA 0.229 4.968 4.740 -0.001 0.000 0.249 124 N C -0.593 174.947 175.510 0.049 0.000 1.140 124 N CA 0.224 53.291 53.050 0.028 0.000 0.870 124 N CB -0.279 38.234 38.487 0.045 0.000 1.124 124 N HN 0.344 nan 8.380 nan 0.000 0.505 125 C N 1.570 120.891 119.300 0.034 0.000 3.178 125 C HA 0.213 4.672 4.460 -0.001 0.000 0.428 125 C C -1.302 173.703 174.990 0.025 0.000 0.967 125 C CA -0.907 58.153 59.018 0.071 0.000 1.205 125 C CB 0.328 28.171 27.740 0.172 0.000 1.584 125 C HN 0.616 nan 8.230 nan 0.000 0.591 126 D N 3.851 124.266 120.400 0.025 0.000 2.377 126 D HA 0.101 4.741 4.640 -0.001 0.000 0.245 126 D C 1.288 177.598 176.300 0.017 0.000 1.196 126 D CA -0.638 53.356 54.000 -0.011 0.000 0.962 126 D CB 0.574 41.369 40.800 -0.009 0.000 1.127 126 D HN 0.583 nan 8.370 nan 0.000 0.471 127 L N -0.431 120.771 121.223 -0.034 0.000 2.017 127 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 127 L C 1.891 178.823 176.870 0.103 0.000 1.073 127 L CA 1.975 56.809 54.840 -0.010 0.000 0.745 127 L CB -0.328 41.688 42.059 -0.071 0.000 0.894 127 L HN 0.506 nan 8.230 nan 0.000 0.432 128 D N -0.918 119.514 120.400 0.054 0.000 2.103 128 D HA -0.220 4.419 4.640 -0.001 0.000 0.190 128 D C 1.915 178.215 176.300 -0.000 0.000 0.997 128 D CA 2.237 56.258 54.000 0.036 0.000 0.833 128 D CB 0.089 40.891 40.800 0.003 0.000 0.961 128 D HN 0.222 nan 8.370 nan 0.000 0.447 129 T N -0.500 114.065 114.554 0.018 0.000 2.708 129 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 129 T C 1.659 176.416 174.700 0.096 0.000 1.037 129 T CA 1.189 63.292 62.100 0.005 0.000 1.146 129 T CB -0.728 68.160 68.868 0.034 0.000 0.865 129 T HN 0.248 nan 8.240 nan 0.000 0.435 130 F N 2.004 121.994 119.950 0.066 0.000 2.063 130 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 130 F C 1.889 177.828 175.800 0.233 0.000 1.109 130 F CA 1.410 59.525 58.000 0.191 0.000 1.212 130 F CB -0.521 38.500 39.000 0.035 0.000 0.973 130 F HN 0.056 nan 8.300 nan 0.000 0.480 131 L N -0.208 121.162 121.223 0.244 0.000 2.275 131 L HA -0.177 4.162 4.340 -0.001 0.000 0.215 131 L C 2.090 178.997 176.870 0.061 0.000 1.119 131 L CA 1.339 56.283 54.840 0.174 0.000 0.790 131 L CB -0.595 41.639 42.059 0.292 0.000 0.919 131 L HN 0.145 nan 8.230 nan 0.000 0.443 132 K N -0.992 119.300 120.400 -0.180 0.000 2.356 132 K HA 0.111 4.431 4.320 -0.001 0.000 0.195 132 K C 0.918 177.374 176.600 -0.239 0.000 1.037 132 K CA -0.085 55.976 56.287 -0.376 0.000 1.014 132 K CB 0.396 32.532 32.500 -0.606 0.000 0.815 132 K HN 0.140 nan 8.250 nan 0.000 0.507 133 S N 0.284 115.850 115.700 -0.224 0.000 2.661 133 S HA 0.298 4.767 4.470 -0.001 0.000 0.265 133 S C 0.035 174.408 174.600 -0.378 0.000 1.225 133 S CA -0.705 57.259 58.200 -0.394 0.000 0.986 133 S CB 1.451 64.311 63.200 -0.566 0.000 1.008 133 S HN -0.050 nan 8.310 nan 0.000 0.565 134 S N 0.057 115.426 115.700 -0.551 0.000 2.542 134 S HA 0.756 5.226 4.470 -0.001 0.000 0.293 134 S C -1.428 172.792 174.600 -0.633 0.000 1.089 134 S CA -0.529 57.493 58.200 -0.297 0.000 0.961 134 S CB 0.603 63.794 63.200 -0.015 0.000 1.062 134 S HN 0.471 nan 8.310 nan 0.000 0.483 135 F N 0.881 120.875 119.950 0.074 0.000 2.576 135 F HA 0.520 5.047 4.527 -0.001 0.000 0.313 135 F C -0.105 175.721 175.800 0.043 0.000 1.078 135 F CA -0.814 57.238 58.000 0.087 0.000 0.921 135 F CB 1.802 40.906 39.000 0.174 0.000 1.232 135 F HN 0.353 nan 8.300 nan 0.000 0.459 136 D N 1.910 122.440 120.400 0.217 0.000 2.527 136 D HA 0.500 5.139 4.640 -0.001 0.000 0.233 136 D C -1.081 175.275 176.300 0.092 0.000 1.063 136 D CA -0.445 53.618 54.000 0.105 0.000 0.880 136 D CB 2.832 43.668 40.800 0.060 0.000 1.457 136 D HN 0.158 nan 8.370 nan 0.000 0.475 137 L N 1.211 122.447 121.223 0.023 0.000 2.326 137 L HA 0.259 4.599 4.340 -0.001 0.000 0.278 137 L C -0.187 176.683 176.870 -0.000 0.000 1.092 137 L CA -0.463 54.379 54.840 0.003 0.000 0.810 137 L CB 0.528 42.554 42.059 -0.056 0.000 1.153 137 L HN 0.197 nan 8.230 nan 0.000 0.439 138 L N 4.492 125.726 121.223 0.017 0.000 2.255 138 L HA 0.443 4.782 4.340 -0.001 0.000 0.289 138 L C -0.542 176.323 176.870 -0.008 0.000 1.046 138 L CA 0.151 54.996 54.840 0.008 0.000 0.816 138 L CB 1.119 43.194 42.059 0.027 0.000 1.197 138 L HN 0.273 nan 8.230 nan 0.000 0.427 139 V N 4.079 123.974 119.914 -0.032 0.000 2.417 139 V HA 0.521 4.640 4.120 -0.001 0.000 0.291 139 V C -0.585 175.489 176.094 -0.033 0.000 1.024 139 V CA -0.758 61.517 62.300 -0.041 0.000 0.861 139 V CB 1.722 33.493 31.823 -0.086 0.000 0.985 139 V HN 0.655 nan 8.190 nan 0.000 0.436 140 E N 3.309 123.497 120.200 -0.020 0.000 2.199 140 E HA 0.625 4.974 4.350 -0.001 0.000 0.265 140 E C -1.482 175.109 176.600 -0.014 0.000 0.882 140 E CA -0.627 55.764 56.400 -0.016 0.000 0.759 140 E CB 1.613 31.308 29.700 -0.007 0.000 1.148 140 E HN 0.635 nan 8.360 nan 0.000 0.412 141 D N 2.659 123.049 120.400 -0.016 0.000 2.476 141 D HA 0.386 5.026 4.640 -0.001 0.000 0.251 141 D C -0.190 176.105 176.300 -0.009 0.000 1.291 141 D CA -0.313 53.680 54.000 -0.012 0.000 0.939 141 D CB 1.268 42.058 40.800 -0.016 0.000 1.221 141 D HN 0.646 nan 8.370 nan 0.000 0.567 142 S N 1.520 117.216 115.700 -0.006 0.000 3.884 142 S HA -0.200 4.269 4.470 -0.001 0.000 0.374 142 S C 0.852 175.448 174.600 -0.005 0.000 0.971 142 S CA 1.018 59.215 58.200 -0.005 0.000 1.152 142 S CB -2.032 61.166 63.200 -0.004 0.000 0.877 142 S HN 1.086 nan 8.310 nan 0.000 0.491 143 S N -2.788 112.908 115.700 -0.005 0.000 3.445 143 S HA -0.133 4.336 4.470 -0.001 0.000 0.319 143 S C 0.210 174.806 174.600 -0.007 0.000 1.209 143 S CA 1.181 59.377 58.200 -0.005 0.000 0.934 143 S CB -1.624 61.573 63.200 -0.004 0.000 0.999 143 S HN 2.034 nan 8.310 nan 0.000 0.582 144 V N 2.054 121.963 119.914 -0.009 0.000 2.325 144 V HA 0.446 4.566 4.120 -0.001 0.000 0.280 144 V C 0.073 176.157 176.094 -0.016 0.000 1.016 144 V CA -0.455 61.837 62.300 -0.012 0.000 0.818 144 V CB 1.430 33.245 31.823 -0.013 0.000 1.019 144 V HN 0.508 nan 8.190 nan 0.000 0.434 145 E N 3.301 123.492 120.200 -0.015 0.000 2.200 145 E HA 0.522 4.872 4.350 -0.001 0.000 0.283 145 E C -0.473 176.113 176.600 -0.024 0.000 1.015 145 E CA -0.150 56.239 56.400 -0.018 0.000 0.819 145 E CB 1.101 30.796 29.700 -0.010 0.000 1.081 145 E HN 0.622 nan 8.360 nan 0.000 0.397 146 S N 3.503 119.180 115.700 -0.039 0.000 2.664 146 S HA 0.580 5.049 4.470 -0.001 0.000 0.304 146 S C -0.615 173.955 174.600 -0.050 0.000 1.099 146 S CA -0.833 57.337 58.200 -0.051 0.000 1.003 146 S CB 1.357 64.504 63.200 -0.089 0.000 1.092 146 S HN 0.462 nan 8.310 nan 0.000 0.525 147 R N 1.412 121.887 120.500 -0.042 0.000 2.476 147 R HA 0.465 4.804 4.340 -0.001 0.000 0.305 147 R C -1.416 174.867 176.300 -0.028 0.000 0.965 147 R CA -0.449 55.634 56.100 -0.027 0.000 0.867 147 R CB 1.172 31.471 30.300 -0.003 0.000 1.176 147 R HN 0.475 nan 8.270 nan 0.000 0.447 148 L N 3.029 124.224 121.223 -0.046 0.000 2.282 148 L HA 0.515 4.855 4.340 -0.001 0.000 0.288 148 L C 0.305 177.182 176.870 0.011 0.000 1.033 148 L CA -1.092 53.733 54.840 -0.026 0.000 0.807 148 L CB 1.193 43.181 42.059 -0.118 0.000 1.209 148 L HN 0.242 nan 8.230 nan 0.000 0.423 149 R N 2.162 122.692 120.500 0.050 0.000 2.389 149 R HA 0.313 4.652 4.340 -0.001 0.000 0.295 149 R C -0.909 175.391 176.300 0.001 0.000 1.075 149 R CA -0.295 55.829 56.100 0.040 0.000 1.005 149 R CB 0.826 31.158 30.300 0.054 0.000 0.987 149 R HN 0.388 nan 8.270 nan 0.000 0.452 150 V N 5.643 125.548 119.914 -0.014 0.000 2.530 150 V HA 0.057 4.177 4.120 -0.001 0.000 0.282 150 V C 0.904 176.959 176.094 -0.065 0.000 1.048 150 V CA -0.149 62.071 62.300 -0.134 0.000 0.997 150 V CB 1.441 33.119 31.823 -0.241 0.000 0.987 150 V HN 0.758 nan 8.190 nan 0.000 0.477 151 Q N 3.229 122.952 119.800 -0.130 0.000 2.226 151 Q HA 0.188 4.527 4.340 -0.001 0.000 0.199 151 Q C -0.296 175.753 176.000 0.082 0.000 0.945 151 Q CA 1.170 56.985 55.803 0.020 0.000 0.861 151 Q CB 0.399 29.157 28.738 0.033 0.000 0.953 151 Q HN 0.882 nan 8.270 nan 0.000 0.490 152 Y N -4.983 115.122 120.300 -0.325 0.000 2.810 152 Y HA 0.502 5.052 4.550 -0.001 0.000 0.355 152 Y C -1.482 174.174 175.900 -0.407 0.000 1.211 152 Y CA -2.271 55.508 58.100 -0.534 0.000 1.112 152 Y CB 0.055 37.801 38.460 -1.190 0.000 1.383 152 Y HN -0.226 nan 8.280 nan 0.000 0.458 153 F N 1.450 121.450 119.950 0.083 0.000 2.432 153 F HA 0.947 5.473 4.527 -0.001 0.000 0.329 153 F C 0.391 176.313 175.800 0.203 0.000 1.076 153 F CA -0.140 57.892 58.000 0.053 0.000 1.018 153 F CB 2.106 41.132 39.000 0.043 0.000 1.201 153 F HN 0.918 nan 8.300 nan 0.000 0.489 154 A N 2.200 125.212 122.820 0.319 0.000 2.610 154 A HA 0.808 5.127 4.320 -0.001 0.000 0.291 154 A C -1.650 176.175 177.584 0.403 0.000 1.086 154 A CA -0.591 51.695 52.037 0.415 0.000 0.677 154 A CB 1.248 20.529 19.000 0.467 0.000 1.278 154 A HN 0.656 nan 8.150 nan 0.000 0.414 155 I N 0.758 121.513 120.570 0.307 0.000 2.530 155 I HA 0.513 4.683 4.170 -0.001 0.000 0.297 155 I C -0.216 175.975 176.117 0.123 0.000 1.011 155 I CA -0.569 60.877 61.300 0.244 0.000 1.107 155 I CB 2.179 40.317 38.000 0.231 0.000 1.285 155 I HN 0.731 nan 8.210 nan 0.000 0.436 156 K N 7.199 127.606 120.400 0.012 0.000 2.422 156 K HA 0.662 4.982 4.320 -0.001 0.000 0.251 156 K C -1.421 175.097 176.600 -0.137 0.000 0.933 156 K CA -0.628 55.559 56.287 -0.166 0.000 0.798 156 K CB 2.395 34.632 32.500 -0.439 0.000 1.238 156 K HN 0.645 nan 8.250 nan 0.000 0.428 157 I N -0.461 119.956 120.570 -0.256 0.000 2.693 157 I HA 0.600 4.769 4.170 -0.001 0.000 0.303 157 I C -1.189 174.836 176.117 -0.153 0.000 1.025 157 I CA -0.809 60.360 61.300 -0.219 0.000 1.086 157 I CB 2.001 39.755 38.000 -0.409 0.000 1.268 157 I HN 0.502 nan 8.210 nan 0.000 0.440 158 K N 3.272 123.644 120.400 -0.047 0.000 2.512 158 K HA 0.813 5.133 4.320 -0.001 0.000 0.263 158 K C -1.450 175.162 176.600 0.021 0.000 0.966 158 K CA -0.963 55.304 56.287 -0.034 0.000 0.851 158 K CB 2.578 35.052 32.500 -0.045 0.000 1.395 158 K HN 0.851 nan 8.250 nan 0.000 0.440 159 A N 1.967 124.809 122.820 0.037 0.000 2.350 159 A HA 0.689 5.008 4.320 -0.001 0.000 0.324 159 A C -1.095 176.583 177.584 0.157 0.000 1.118 159 A CA -0.587 51.553 52.037 0.172 0.000 0.783 159 A CB 1.020 20.161 19.000 0.235 0.000 1.236 159 A HN 0.623 nan 8.150 nan 0.000 0.457 160 K N 0.727 121.254 120.400 0.211 0.000 2.444 160 K HA 0.307 4.627 4.320 -0.001 0.000 0.252 160 K C -0.974 175.789 176.600 0.272 0.000 0.993 160 K CA -0.988 55.389 56.287 0.151 0.000 0.847 160 K CB 1.777 34.235 32.500 -0.069 0.000 1.340 160 K HN 0.676 nan 8.250 nan 0.000 0.446 161 N N 2.348 121.150 118.700 0.169 0.000 2.663 161 N HA -0.033 4.706 4.740 -0.001 0.000 0.250 161 N C 0.064 175.560 175.510 -0.023 0.000 1.129 161 N CA 0.380 53.438 53.050 0.014 0.000 0.995 161 N CB 0.534 39.027 38.487 0.010 0.000 1.324 161 N HN 0.563 nan 8.380 nan 0.000 0.512 162 D N 2.106 122.491 120.400 -0.025 0.000 2.311 162 D HA -0.206 4.433 4.640 -0.001 0.000 0.204 162 D C 0.454 176.731 176.300 -0.040 0.000 1.000 162 D CA 1.259 55.257 54.000 -0.004 0.000 0.910 162 D CB 0.512 41.300 40.800 -0.020 0.000 0.900 162 D HN 0.563 nan 8.370 nan 0.000 0.463 163 D N 0.132 120.490 120.400 -0.071 0.000 2.232 163 D HA -0.039 4.601 4.640 -0.001 0.000 0.220 163 D C 0.384 176.663 176.300 -0.035 0.000 0.982 163 D CA 0.663 54.624 54.000 -0.066 0.000 0.892 163 D CB -0.268 40.487 40.800 -0.074 0.000 1.040 163 D HN 0.426 nan 8.370 nan 0.000 0.463 164 D N 0.853 121.237 120.400 -0.027 0.000 2.427 164 D HA 0.039 4.678 4.640 -0.001 0.000 0.226 164 D C 0.148 176.459 176.300 0.017 0.000 1.076 164 D CA -0.336 53.664 54.000 -0.001 0.000 0.849 164 D CB 2.112 42.917 40.800 0.008 0.000 1.052 164 D HN -0.122 nan 8.370 nan 0.000 0.515 165 D N 2.216 122.630 120.400 0.022 0.000 2.453 165 D HA -0.226 4.414 4.640 -0.001 0.000 0.204 165 D C 0.409 176.731 176.300 0.038 0.000 1.015 165 D CA 1.562 55.581 54.000 0.031 0.000 0.950 165 D CB -0.030 40.788 40.800 0.031 0.000 0.874 165 D HN 0.611 nan 8.370 nan 0.000 0.464 166 T N -0.783 113.802 114.554 0.052 0.000 2.849 166 T HA -0.138 4.212 4.350 -0.001 0.000 0.289 166 T C 0.159 174.919 174.700 0.099 0.000 1.010 166 T CA -0.336 61.809 62.100 0.076 0.000 1.161 166 T CB 0.965 69.896 68.868 0.105 0.000 0.989 166 T HN 0.318 nan 8.240 nan 0.000 0.523 167 E N 3.226 123.476 120.200 0.082 0.000 2.331 167 E HA 0.451 4.801 4.350 -0.001 0.000 0.272 167 E C -0.553 176.135 176.600 0.148 0.000 1.036 167 E CA -0.982 55.472 56.400 0.090 0.000 0.864 167 E CB 0.849 30.572 29.700 0.039 0.000 1.035 167 E HN 0.777 nan 8.360 nan 0.000 0.408 168 I N 3.494 124.183 120.570 0.197 0.000 2.530 168 I HA 0.302 4.472 4.170 -0.001 0.000 0.297 168 I C -0.658 175.548 176.117 0.148 0.000 1.011 168 I CA -1.018 60.422 61.300 0.234 0.000 1.107 168 I CB 1.391 39.613 38.000 0.369 0.000 1.285 168 I HN 0.577 nan 8.210 nan 0.000 0.436 169 N N 7.139 125.900 118.700 0.102 0.000 2.479 169 N HA 0.278 5.017 4.740 -0.001 0.000 0.257 169 N C -0.990 174.521 175.510 0.001 0.000 1.232 169 N CA 0.162 53.231 53.050 0.032 0.000 0.920 169 N CB 1.029 39.521 38.487 0.007 0.000 1.105 169 N HN 0.488 nan 8.380 nan 0.000 0.444 170 L N 1.454 122.635 121.223 -0.071 0.000 2.341 170 L HA 0.535 4.875 4.340 -0.001 0.000 0.278 170 L C -0.548 176.203 176.870 -0.199 0.000 1.005 170 L CA -0.881 53.869 54.840 -0.150 0.000 0.818 170 L CB 1.845 43.802 42.059 -0.171 0.000 1.259 170 L HN 0.082 nan 8.230 nan 0.000 0.418 171 V N 2.753 122.507 119.914 -0.267 0.000 2.709 171 V HA 0.389 4.508 4.120 -0.001 0.000 0.308 171 V C -0.537 175.220 176.094 -0.562 0.000 1.062 171 V CA -0.712 61.357 62.300 -0.385 0.000 0.901 171 V CB 2.135 33.751 31.823 -0.345 0.000 1.003 171 V HN 0.731 nan 8.190 nan 0.000 0.425 172 Q N 2.957 122.270 119.800 -0.811 0.000 2.226 172 Q HA 0.575 4.914 4.340 -0.001 0.000 0.256 172 Q C -1.102 174.280 176.000 -1.030 0.000 0.962 172 Q CA -0.759 54.477 55.803 -0.944 0.000 0.887 172 Q CB 2.130 30.102 28.738 -1.277 0.000 1.282 172 Q HN 0.701 nan 8.270 nan 0.000 0.449 173 H N 0.438 119.143 119.070 -0.609 0.000 2.529 173 H HA 0.260 4.816 4.556 -0.001 0.000 0.348 173 H C -0.072 175.230 175.328 -0.044 0.000 1.152 173 H CA -0.483 55.362 56.048 -0.339 0.000 1.202 173 H CB 1.893 31.389 29.762 -0.444 0.000 1.562 173 H HN 0.718 nan 8.280 nan 0.000 0.515 174 T N -0.642 114.046 114.554 0.223 0.000 2.828 174 T HA 0.445 4.795 4.350 -0.001 0.000 0.290 174 T C 0.800 175.591 174.700 0.152 0.000 1.019 174 T CA -0.808 61.437 62.100 0.242 0.000 1.031 174 T CB 0.815 69.786 68.868 0.171 0.000 1.001 174 T HN 0.670 nan 8.240 nan 0.000 0.531 175 A N 1.199 124.087 122.820 0.113 0.000 2.547 175 A HA 0.483 4.802 4.320 -0.001 0.000 0.233 175 A C 1.849 179.479 177.584 0.076 0.000 1.067 175 A CA 0.358 52.444 52.037 0.082 0.000 0.763 175 A CB -0.880 18.151 19.000 0.052 0.000 1.007 175 A HN 1.418 nan 8.150 nan 0.000 0.506 176 K N 1.024 121.465 120.400 0.068 0.000 2.000 176 K HA -0.197 4.122 4.320 -0.001 0.000 0.218 176 K C 2.494 179.121 176.600 0.046 0.000 1.053 176 K CA 3.329 59.652 56.287 0.059 0.000 0.946 176 K CB -1.623 30.904 32.500 0.045 0.000 0.723 176 K HN 1.359 nan 8.250 nan 0.000 0.446 177 R N 1.608 122.129 120.500 0.035 0.000 2.148 177 R HA -0.030 4.309 4.340 -0.001 0.000 0.227 177 R C 1.417 177.732 176.300 0.026 0.000 1.103 177 R CA 1.209 57.324 56.100 0.026 0.000 0.983 177 R CB -1.029 29.282 30.300 0.018 0.000 0.874 177 R HN 0.760 nan 8.270 nan 0.000 0.451 178 D N 1.159 121.577 120.400 0.031 0.000 2.343 178 D HA 0.269 4.908 4.640 -0.001 0.000 0.255 178 D C -0.478 175.843 176.300 0.036 0.000 1.187 178 D CA 0.410 54.427 54.000 0.027 0.000 0.875 178 D CB 0.942 41.759 40.800 0.028 0.000 1.136 178 D HN 0.495 nan 8.370 nan 0.000 0.469 179 K N 1.706 122.121 120.400 0.025 0.000 2.270 179 K HA 0.612 4.931 4.320 -0.001 0.000 0.276 179 K C 0.472 177.088 176.600 0.028 0.000 1.023 179 K CA -0.017 56.287 56.287 0.028 0.000 0.955 179 K CB 0.929 33.440 32.500 0.018 0.000 0.975 179 K HN 0.748 nan 8.250 nan 0.000 0.471 180 G N 2.302 111.126 108.800 0.040 0.000 2.308 180 G HA2 0.413 4.373 3.960 -0.001 0.000 0.288 180 G HA3 0.413 4.373 3.960 -0.001 0.000 0.288 180 G C -3.336 171.605 174.900 0.068 0.000 1.722 180 G CA -0.631 44.494 45.100 0.042 0.000 0.924 180 G HN 0.618 nan 8.290 nan 0.000 0.732 181 P HA 0.390 nan 4.420 nan 0.000 0.276 181 P C 0.174 177.521 177.300 0.079 0.000 1.252 181 P CA -0.399 62.731 63.100 0.049 0.000 0.802 181 P CB 0.540 32.257 31.700 0.029 0.000 1.035 182 Q N 0.248 120.018 119.800 -0.051 0.000 2.428 182 Q HA 0.312 4.652 4.340 -0.001 0.000 0.276 182 Q C -0.422 175.549 176.000 -0.048 0.000 1.059 182 Q CA 0.735 56.401 55.803 -0.228 0.000 0.923 182 Q CB -0.020 28.438 28.738 -0.468 0.000 1.283 182 Q HN 0.423 nan 8.270 nan 0.000 0.447 183 F N -2.296 117.542 119.950 -0.186 0.000 2.626 183 F HA 0.602 5.128 4.527 -0.001 0.000 0.311 183 F C -1.130 174.602 175.800 -0.113 0.000 1.088 183 F CA -1.578 56.352 58.000 -0.117 0.000 0.949 183 F CB 0.529 39.482 39.000 -0.078 0.000 1.322 183 F HN 0.375 nan 8.300 nan 0.000 0.461 184 C N 2.180 121.506 119.300 0.042 0.000 2.601 184 C HA 0.487 4.946 4.460 -0.001 0.000 0.409 184 C C -2.021 173.017 174.990 0.079 0.000 1.293 184 C CA -0.787 58.214 59.018 -0.027 0.000 2.101 184 C CB -0.033 27.710 27.740 0.004 0.000 2.639 184 C HN 0.547 nan 8.230 nan 0.000 0.592 185 P HA 0.181 nan 4.420 nan 0.000 0.269 185 P C -0.457 176.945 177.300 0.170 0.000 1.209 185 P CA 0.383 63.556 63.100 0.122 0.000 0.776 185 P CB 0.479 32.113 31.700 -0.111 0.000 0.876 186 S N 0.520 116.419 115.700 0.331 0.000 2.638 186 S HA 0.393 4.863 4.470 -0.001 0.000 0.298 186 S C -0.232 174.499 174.600 0.218 0.000 1.111 186 S CA -0.766 57.561 58.200 0.212 0.000 1.027 186 S CB 1.005 64.307 63.200 0.169 0.000 1.064 186 S HN 0.122 nan 8.310 nan 0.000 0.525 187 V N 1.494 121.450 119.914 0.071 0.000 2.555 187 V HA 0.203 4.322 4.120 -0.001 0.000 0.286 187 V C 0.110 176.278 176.094 0.123 0.000 1.044 187 V CA -0.395 61.904 62.300 -0.001 0.000 1.026 187 V CB 0.762 32.479 31.823 -0.178 0.000 0.981 187 V HN 0.986 nan 8.190 nan 0.000 0.480 188 C N 8.686 128.096 119.300 0.183 0.000 2.293 188 C HA 0.576 5.036 4.460 -0.001 0.000 0.323 188 C C -2.576 172.573 174.990 0.266 0.000 1.240 188 C CA -2.231 56.902 59.018 0.192 0.000 1.497 188 C CB 0.946 28.770 27.740 0.139 0.000 2.171 188 C HN 0.741 nan 8.230 nan 0.000 0.465 189 P HA 0.325 nan 4.420 nan 0.000 0.267 189 P C -0.918 176.653 177.300 0.452 0.000 1.205 189 P CA 0.579 63.933 63.100 0.423 0.000 0.765 189 P CB 0.347 32.208 31.700 0.268 0.000 0.828 190 L N 2.747 124.330 121.223 0.600 0.000 2.393 190 L HA 0.635 4.975 4.340 -0.001 0.000 0.260 190 L C -0.191 177.050 176.870 0.619 0.000 1.002 190 L CA -1.292 53.856 54.840 0.514 0.000 0.818 190 L CB 2.303 44.649 42.059 0.479 0.000 1.369 190 L HN 0.111 nan 8.230 nan 0.000 0.412 191 V N -0.865 119.159 119.914 0.183 0.000 2.667 191 V HA 0.634 4.753 4.120 -0.001 0.000 0.308 191 V C -2.592 173.113 176.094 -0.648 0.000 1.048 191 V CA -2.807 59.415 62.300 -0.130 0.000 0.928 191 V CB 1.233 32.951 31.823 -0.176 0.000 1.004 191 V HN 0.509 nan 8.190 nan 0.000 0.444 192 P HA 0.224 nan 4.420 nan 0.000 0.263 192 P C -0.257 176.575 177.300 -0.780 0.000 1.175 192 P CA 0.875 63.100 63.100 -1.458 0.000 0.761 192 P CB 0.474 31.344 31.700 -1.383 0.000 0.794 193 S N 2.905 118.219 115.700 -0.643 0.000 2.578 193 S HA 0.578 5.048 4.470 -0.001 0.000 0.272 193 S C -3.150 171.263 174.600 -0.312 0.000 1.145 193 S CA -1.359 56.602 58.200 -0.399 0.000 0.835 193 S CB 0.861 63.856 63.200 -0.342 0.000 1.104 193 S HN 0.004 nan 8.310 nan 0.000 0.458 194 P HA 0.307 nan 4.420 nan 0.000 0.281 194 P C -0.932 176.254 177.300 -0.189 0.000 1.249 194 P CA -0.653 62.336 63.100 -0.185 0.000 0.810 194 P CB 0.452 32.062 31.700 -0.150 0.000 1.008 195 L N 4.728 125.860 121.223 -0.151 0.000 2.313 195 L HA 0.295 4.634 4.340 -0.001 0.000 0.282 195 L C -2.057 174.733 176.870 -0.133 0.000 1.092 195 L CA -1.780 52.974 54.840 -0.144 0.000 0.831 195 L CB 0.657 42.656 42.059 -0.100 0.000 1.159 195 L HN 0.284 nan 8.230 nan 0.000 0.442 196 P HA 0.059 nan 4.420 nan 0.000 0.269 196 P C -1.041 176.227 177.300 -0.055 0.000 1.215 196 P CA -0.243 62.768 63.100 -0.147 0.000 0.780 196 P CB 0.392 31.933 31.700 -0.265 0.000 0.898 197 K N 1.238 121.634 120.400 -0.007 0.000 2.276 197 K HA 0.012 4.331 4.320 -0.001 0.000 0.259 197 K C 1.057 177.705 176.600 0.080 0.000 1.001 197 K CA -0.167 56.149 56.287 0.049 0.000 0.927 197 K CB 0.144 32.683 32.500 0.064 0.000 0.969 197 K HN 0.393 nan 8.250 nan 0.000 0.490 198 H N 1.290 120.383 119.070 0.038 0.000 2.297 198 H HA -0.241 4.314 4.556 -0.001 0.000 0.289 198 H C 1.824 177.187 175.328 0.059 0.000 1.105 198 H CA 2.986 59.067 56.048 0.056 0.000 1.219 198 H CB 0.157 29.960 29.762 0.067 0.000 1.351 198 H HN 0.763 nan 8.280 nan 0.000 0.481 199 Q N -0.132 119.647 119.800 -0.036 0.000 2.291 199 Q HA -0.080 4.260 4.340 -0.001 0.000 0.205 199 Q C 2.565 178.534 176.000 -0.051 0.000 0.970 199 Q CA 1.452 57.206 55.803 -0.081 0.000 0.876 199 Q CB -0.116 28.653 28.738 0.052 0.000 0.935 199 Q HN 0.612 nan 8.270 nan 0.000 0.455 200 I N 0.473 121.038 120.570 -0.008 0.000 2.277 200 I HA -0.182 3.988 4.170 -0.001 0.000 0.243 200 I C 2.103 178.199 176.117 -0.035 0.000 1.094 200 I CA 0.470 61.774 61.300 0.007 0.000 1.393 200 I CB -0.168 37.866 38.000 0.056 0.000 1.078 200 I HN 0.076 nan 8.210 nan 0.000 0.417 201 I N 0.958 121.511 120.570 -0.027 0.000 2.208 201 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 201 I C 2.643 178.717 176.117 -0.072 0.000 1.097 201 I CA 1.520 62.819 61.300 -0.003 0.000 1.363 201 I CB -1.306 36.696 38.000 0.005 0.000 1.051 201 I HN 0.321 nan 8.210 nan 0.000 0.413 202 R N 0.872 121.272 120.500 -0.166 0.000 2.073 202 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 202 R C 2.191 178.434 176.300 -0.095 0.000 1.134 202 R CA 1.403 57.407 56.100 -0.160 0.000 0.952 202 R CB -0.088 30.056 30.300 -0.261 0.000 0.850 202 R HN 0.292 nan 8.270 nan 0.000 0.433 203 E N 0.290 120.435 120.200 -0.092 0.000 2.070 203 E HA -0.228 4.121 4.350 -0.001 0.000 0.197 203 E C 1.913 178.433 176.600 -0.134 0.000 1.004 203 E CA 1.492 57.844 56.400 -0.081 0.000 0.805 203 E CB -0.254 29.404 29.700 -0.070 0.000 0.744 203 E HN 0.502 nan 8.360 nan 0.000 0.451 204 A N 0.957 123.655 122.820 -0.203 0.000 1.865 204 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 204 A C 2.482 179.974 177.584 -0.153 0.000 1.191 204 A CA 2.130 54.007 52.037 -0.268 0.000 0.623 204 A CB -0.648 18.157 19.000 -0.325 0.000 0.826 204 A HN 0.197 nan 8.150 nan 0.000 0.444 205 S N 0.268 115.915 115.700 -0.088 0.000 2.399 205 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 205 S C 1.569 176.153 174.600 -0.028 0.000 1.022 205 S CA 1.225 59.401 58.200 -0.041 0.000 0.983 205 S CB -0.345 62.851 63.200 -0.008 0.000 0.803 205 S HN 0.663 nan 8.310 nan 0.000 0.480 206 N N 0.646 119.326 118.700 -0.034 0.000 2.280 206 N HA 0.121 4.860 4.740 -0.001 0.000 0.192 206 N C -0.587 174.912 175.510 -0.018 0.000 1.109 206 N CA 0.300 53.341 53.050 -0.016 0.000 0.855 206 N CB 0.886 39.367 38.487 -0.009 0.000 0.974 206 N HN 0.162 nan 8.380 nan 0.000 0.482 207 V N 1.833 121.725 119.914 -0.038 0.000 2.525 207 V HA 0.295 4.415 4.120 -0.001 0.000 0.299 207 V C 0.017 176.085 176.094 -0.044 0.000 1.034 207 V CA -0.919 61.363 62.300 -0.030 0.000 0.863 207 V CB 2.232 34.043 31.823 -0.019 0.000 0.999 207 V HN 0.006 nan 8.190 nan 0.000 0.423 208 R N 3.127 123.611 120.500 -0.027 0.000 2.570 208 R HA 0.177 4.517 4.340 -0.001 0.000 0.277 208 R C 0.813 177.093 176.300 -0.032 0.000 1.039 208 R CA 0.408 56.490 56.100 -0.030 0.000 1.065 208 R CB -0.192 30.097 30.300 -0.018 0.000 0.964 208 R HN 0.872 nan 8.270 nan 0.000 0.428 209 N N 0.670 119.344 118.700 -0.043 0.000 2.732 209 N HA -0.275 4.465 4.740 -0.001 0.000 0.250 209 N C 0.682 176.178 175.510 -0.024 0.000 1.097 209 N CA 0.835 53.865 53.050 -0.034 0.000 0.812 209 N CB -0.930 37.544 38.487 -0.021 0.000 1.148 209 N HN 0.673 nan 8.380 nan 0.000 0.572 210 I N 0.611 121.152 120.570 -0.047 0.000 2.493 210 I HA -0.199 3.970 4.170 -0.001 0.000 0.254 210 I C 2.297 178.419 176.117 0.008 0.000 1.160 210 I CA 1.804 63.104 61.300 -0.000 0.000 1.445 210 I CB -0.116 37.873 38.000 -0.018 0.000 1.086 210 I HN 0.471 nan 8.210 nan 0.000 0.433 211 T N -2.580 111.864 114.554 -0.184 0.000 3.113 211 T HA -0.057 4.293 4.350 -0.001 0.000 0.263 211 T C 1.496 176.316 174.700 0.199 0.000 1.143 211 T CA 0.561 62.507 62.100 -0.257 0.000 1.090 211 T CB -0.238 68.150 68.868 -0.799 0.000 0.922 211 T HN 0.359 nan 8.240 nan 0.000 0.521 212 K N 1.780 122.258 120.400 0.130 0.000 2.374 212 K HA 0.115 4.434 4.320 -0.001 0.000 0.196 212 K C 1.006 177.670 176.600 0.107 0.000 1.023 212 K CA 0.192 56.544 56.287 0.109 0.000 1.103 212 K CB 0.380 32.877 32.500 -0.006 0.000 0.848 212 K HN 0.609 nan 8.250 nan 0.000 0.528 213 T N -0.865 113.769 114.554 0.133 0.000 2.813 213 T HA 0.102 4.452 4.350 -0.001 0.000 0.297 213 T C 1.179 175.942 174.700 0.105 0.000 1.036 213 T CA -0.460 61.700 62.100 0.100 0.000 1.044 213 T CB 1.675 70.607 68.868 0.106 0.000 0.993 213 T HN -0.028 nan 8.240 nan 0.000 0.535 214 K N 0.636 121.065 120.400 0.049 0.000 2.103 214 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 214 K C 2.296 178.908 176.600 0.019 0.000 1.048 214 K CA 1.586 57.893 56.287 0.033 0.000 0.930 214 K CB -0.173 32.327 32.500 0.000 0.000 0.716 214 K HN 0.732 nan 8.250 nan 0.000 0.444 215 K N -0.679 119.696 120.400 -0.043 0.000 2.057 215 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 215 K C 1.367 177.870 176.600 -0.160 0.000 1.049 215 K CA 1.595 57.778 56.287 -0.174 0.000 0.931 215 K CB -0.053 32.224 32.500 -0.371 0.000 0.714 215 K HN 0.294 nan 8.250 nan 0.000 0.440 216 Y N -0.072 120.312 120.300 0.139 0.000 2.497 216 Y HA -0.009 4.541 4.550 -0.001 0.000 0.265 216 Y C 1.731 177.825 175.900 0.322 0.000 1.111 216 Y CA 0.139 58.383 58.100 0.240 0.000 1.288 216 Y CB 0.210 38.825 38.460 0.260 0.000 1.082 216 Y HN 0.243 nan 8.280 nan 0.000 0.536 217 D N 0.588 121.234 120.400 0.410 0.000 2.126 217 D HA -0.263 4.377 4.640 -0.001 0.000 0.190 217 D C 2.198 178.748 176.300 0.416 0.000 1.001 217 D CA 2.352 56.631 54.000 0.465 0.000 0.841 217 D CB -0.112 40.893 40.800 0.342 0.000 0.949 217 D HN 0.249 nan 8.370 nan 0.000 0.446 218 S N -1.893 113.964 115.700 0.263 0.000 2.447 218 S HA -0.112 4.357 4.470 -0.001 0.000 0.233 218 S C 1.991 176.649 174.600 0.097 0.000 1.006 218 S CA 1.389 59.690 58.200 0.168 0.000 0.957 218 S CB -0.536 62.725 63.200 0.103 0.000 0.773 218 S HN 0.246 nan 8.310 nan 0.000 0.507 219 T N 0.915 115.552 114.554 0.138 0.000 2.896 219 T HA 0.218 4.568 4.350 -0.001 0.000 0.263 219 T C 0.717 175.245 174.700 -0.287 0.000 1.050 219 T CA 1.003 63.075 62.100 -0.046 0.000 1.140 219 T CB -0.303 68.595 68.868 0.050 0.000 0.877 219 T HN 0.543 nan 8.240 nan 0.000 0.457 220 F N -0.695 119.158 119.950 -0.162 0.000 2.720 220 F HA 0.387 4.913 4.527 -0.001 0.000 0.301 220 F C -0.114 175.151 175.800 -0.891 0.000 1.103 220 F CA -0.664 57.007 58.000 -0.549 0.000 1.291 220 F CB 0.460 39.008 39.000 -0.753 0.000 1.086 220 F HN 0.083 nan 8.300 nan 0.000 0.592 221 Y N -0.512 119.839 120.300 0.085 0.000 2.588 221 Y HA 0.589 5.138 4.550 -0.001 0.000 0.343 221 Y C -1.122 174.685 175.900 -0.155 0.000 1.065 221 Y CA -1.777 56.266 58.100 -0.095 0.000 1.038 221 Y CB 1.732 40.038 38.460 -0.256 0.000 1.297 221 Y HN -0.320 nan 8.280 nan 0.000 0.467 222 L N 2.584 123.769 121.223 -0.062 0.000 2.372 222 L HA 0.503 4.843 4.340 -0.001 0.000 0.274 222 L C -1.465 175.316 176.870 -0.148 0.000 0.988 222 L CA -0.436 54.365 54.840 -0.065 0.000 0.833 222 L CB 0.743 42.759 42.059 -0.072 0.000 1.236 222 L HN 0.617 nan 8.230 nan 0.000 0.410 223 H N 5.174 124.309 119.070 0.108 0.000 2.741 223 H HA 0.253 4.809 4.556 -0.001 0.000 0.282 223 H C 0.768 176.093 175.328 -0.005 0.000 1.122 223 H CA -0.182 55.896 56.048 0.050 0.000 1.293 223 H CB 1.293 31.141 29.762 0.143 0.000 1.415 223 H HN 0.719 nan 8.280 nan 0.000 0.472 224 R N 3.548 124.067 120.500 0.033 0.000 2.117 224 R HA -0.157 4.182 4.340 -0.001 0.000 0.243 224 R C 1.102 177.454 176.300 0.087 0.000 1.143 224 R CA 1.644 57.737 56.100 -0.010 0.000 0.968 224 R CB 0.120 30.402 30.300 -0.030 0.000 0.863 224 R HN 0.595 nan 8.270 nan 0.000 0.444 225 N N -0.475 118.229 118.700 0.008 0.000 2.571 225 N HA -0.148 4.591 4.740 -0.001 0.000 0.189 225 N C 0.105 175.552 175.510 -0.105 0.000 1.154 225 N CA 0.776 53.792 53.050 -0.055 0.000 0.907 225 N CB -0.084 38.282 38.487 -0.202 0.000 0.977 225 N HN 0.406 nan 8.380 nan 0.000 0.449 226 H N -0.570 118.579 119.070 0.132 0.000 3.058 226 H HA 0.338 4.893 4.556 -0.001 0.000 0.266 226 H C -0.079 175.312 175.328 0.106 0.000 1.135 226 H CA -0.451 55.652 56.048 0.093 0.000 1.174 226 H CB 0.816 30.627 29.762 0.081 0.000 1.581 226 H HN -0.036 nan 8.280 nan 0.000 0.553 227 V N 2.207 122.254 119.914 0.221 0.000 2.607 227 V HA 0.010 4.129 4.120 -0.001 0.000 0.289 227 V C 0.773 177.000 176.094 0.222 0.000 1.053 227 V CA -0.687 61.693 62.300 0.133 0.000 0.996 227 V CB 1.402 33.156 31.823 -0.114 0.000 0.995 227 V HN 0.307 nan 8.190 nan 0.000 0.476 228 N N 3.807 122.625 118.700 0.197 0.000 2.466 228 N HA 0.063 4.802 4.740 -0.001 0.000 0.263 228 N C 0.541 176.237 175.510 0.309 0.000 1.178 228 N CA 0.179 53.372 53.050 0.238 0.000 0.983 228 N CB -0.069 38.532 38.487 0.190 0.000 1.331 228 N HN 0.539 nan 8.380 nan 0.000 0.500 229 Y N 1.790 122.124 120.300 0.056 0.000 2.014 229 Y HA -0.300 4.249 4.550 -0.001 0.000 0.272 229 Y C 1.841 177.900 175.900 0.264 0.000 1.164 229 Y CA 1.748 59.915 58.100 0.112 0.000 1.114 229 Y CB -0.436 38.112 38.460 0.147 0.000 0.961 229 Y HN 0.597 nan 8.280 nan 0.000 0.489 230 E N -0.021 120.400 120.200 0.369 0.000 2.312 230 E HA -0.305 4.045 4.350 -0.001 0.000 0.209 230 E C 1.669 178.413 176.600 0.240 0.000 1.047 230 E CA 1.717 58.273 56.400 0.260 0.000 0.840 230 E CB -0.442 29.362 29.700 0.174 0.000 0.738 230 E HN 0.786 nan 8.360 nan 0.000 0.478 231 E N -0.297 120.071 120.200 0.280 0.000 2.481 231 E HA -0.062 4.287 4.350 -0.001 0.000 0.195 231 E C -0.013 176.655 176.600 0.113 0.000 1.047 231 E CA 0.125 56.627 56.400 0.171 0.000 0.867 231 E CB -0.046 29.727 29.700 0.122 0.000 0.858 231 E HN 0.182 nan 8.360 nan 0.000 0.513 232 Y N 1.338 121.683 120.300 0.075 0.000 2.352 232 Y HA 0.497 5.047 4.550 -0.001 0.000 0.326 232 Y C 1.093 177.096 175.900 0.172 0.000 1.166 232 Y CA -0.472 57.668 58.100 0.065 0.000 1.182 232 Y CB 1.498 39.927 38.460 -0.051 0.000 1.216 232 Y HN -0.045 nan 8.280 nan 0.000 0.474 233 G N 0.506 109.463 108.800 0.262 0.000 2.504 233 G HA2 0.295 4.255 3.960 -0.001 0.000 0.288 233 G HA3 0.295 4.255 3.960 -0.001 0.000 0.288 233 G C 0.625 175.742 174.900 0.362 0.000 1.182 233 G CA -0.489 44.753 45.100 0.236 0.000 0.894 233 G HN 0.679 nan 8.290 nan 0.000 0.521 234 V N 0.134 120.173 119.914 0.207 0.000 2.913 234 V HA -0.061 4.058 4.120 -0.001 0.000 0.260 234 V C 1.670 177.871 176.094 0.179 0.000 1.098 234 V CA 2.400 64.762 62.300 0.104 0.000 1.121 234 V CB -0.421 31.415 31.823 0.023 0.000 0.714 234 V HN 0.788 nan 8.190 nan 0.000 0.487 235 D N -1.050 119.481 120.400 0.219 0.000 2.363 235 D HA 0.093 4.732 4.640 -0.001 0.000 0.214 235 D C 0.813 177.258 176.300 0.241 0.000 1.093 235 D CA 0.020 54.144 54.000 0.206 0.000 0.837 235 D CB -0.137 40.761 40.800 0.164 0.000 0.948 235 D HN 0.396 nan 8.370 nan 0.000 0.507 236 S N 0.837 116.731 115.700 0.323 0.000 2.560 236 S HA 0.023 4.492 4.470 -0.001 0.000 0.284 236 S C 1.225 175.945 174.600 0.201 0.000 1.327 236 S CA -0.626 57.699 58.200 0.209 0.000 1.055 236 S CB 1.143 64.462 63.200 0.198 0.000 0.868 236 S HN 0.226 nan 8.310 nan 0.000 0.506 237 L N 4.585 125.897 121.223 0.148 0.000 2.042 237 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 237 L C 1.994 179.026 176.870 0.270 0.000 1.076 237 L CA 1.648 56.634 54.840 0.244 0.000 0.749 237 L CB -0.780 41.435 42.059 0.260 0.000 0.893 237 L HN 0.726 nan 8.230 nan 0.000 0.432 238 L N -0.714 120.542 121.223 0.054 0.000 2.089 238 L HA -0.270 4.069 4.340 -0.001 0.000 0.213 238 L C 2.195 178.993 176.870 -0.120 0.000 1.079 238 L CA 2.042 56.795 54.840 -0.145 0.000 0.758 238 L CB -0.840 40.947 42.059 -0.454 0.000 0.891 238 L HN 0.332 nan 8.230 nan 0.000 0.433 239 F N -0.823 119.172 119.950 0.076 0.000 2.325 239 F HA -0.110 4.417 4.527 -0.001 0.000 0.299 239 F C 2.466 178.341 175.800 0.126 0.000 1.090 239 F CA 0.759 58.791 58.000 0.054 0.000 1.392 239 F CB -0.608 38.410 39.000 0.031 0.000 1.053 239 F HN 0.264 nan 8.300 nan 0.000 0.521 240 S N -1.749 114.162 115.700 0.352 0.000 2.603 240 S HA -0.030 4.439 4.470 -0.001 0.000 0.220 240 S C 0.274 175.001 174.600 0.213 0.000 0.967 240 S CA -0.190 58.171 58.200 0.269 0.000 0.920 240 S CB -0.927 62.418 63.200 0.243 0.000 0.773 240 S HN 0.159 nan 8.310 nan 0.000 0.529 241 Y N 2.848 123.201 120.300 0.089 0.000 2.379 241 Y HA 0.272 4.822 4.550 -0.001 0.000 0.337 241 Y C -1.226 174.569 175.900 -0.175 0.000 1.238 241 Y CA -1.661 56.395 58.100 -0.073 0.000 1.405 241 Y CB 0.059 38.515 38.460 -0.006 0.000 1.310 241 Y HN 0.039 nan 8.280 nan 0.000 0.569 242 P HA -0.122 nan 4.420 nan 0.000 0.215 242 P C -0.757 176.517 177.300 -0.043 0.000 1.157 242 P CA 1.705 64.671 63.100 -0.222 0.000 0.868 242 P CB 0.384 31.870 31.700 -0.356 0.000 0.788 243 E N -2.201 118.003 120.200 0.008 0.000 2.433 243 E HA 0.157 4.507 4.350 -0.001 0.000 0.273 243 E C -0.052 176.583 176.600 0.058 0.000 0.950 243 E CA -0.711 55.711 56.400 0.035 0.000 0.796 243 E CB 0.834 30.547 29.700 0.023 0.000 1.330 243 E HN -0.208 nan 8.360 nan 0.000 0.455 244 D N 0.319 120.747 120.400 0.046 0.000 2.144 244 D HA -0.084 4.555 4.640 -0.001 0.000 0.200 244 D C 0.626 176.942 176.300 0.026 0.000 0.978 244 D CA 1.149 55.172 54.000 0.039 0.000 0.833 244 D CB -0.045 40.772 40.800 0.027 0.000 0.961 244 D HN 0.133 nan 8.370 nan 0.000 0.470 245 S N 0.284 116.002 115.700 0.031 0.000 2.416 245 S HA 0.292 4.761 4.470 -0.001 0.000 0.302 245 S C -0.100 174.524 174.600 0.040 0.000 1.120 245 S CA -0.457 57.742 58.200 -0.002 0.000 1.067 245 S CB -0.552 62.648 63.200 -0.000 0.000 1.057 245 S HN 0.002 nan 8.310 nan 0.000 0.518 246 I N 5.026 125.608 120.570 0.019 0.000 2.339 246 I HA 0.271 4.440 4.170 -0.001 0.000 0.290 246 I C 0.498 176.672 176.117 0.095 0.000 0.994 246 I CA -0.599 60.744 61.300 0.072 0.000 1.191 246 I CB 1.543 39.529 38.000 -0.023 0.000 1.343 246 I HN 0.488 nan 8.210 nan 0.000 0.458 247 Q N 5.232 125.108 119.800 0.126 0.000 2.373 247 Q HA 0.161 4.501 4.340 -0.001 0.000 0.255 247 Q C 0.443 176.419 176.000 -0.041 0.000 0.980 247 Q CA 0.090 55.904 55.803 0.017 0.000 0.882 247 Q CB 1.452 30.206 28.738 0.027 0.000 1.249 247 Q HN 0.524 nan 8.270 nan 0.000 0.438 248 K N 0.263 120.569 120.400 -0.158 0.000 2.348 248 K HA 0.166 4.486 4.320 -0.001 0.000 0.194 248 K C -0.359 176.137 176.600 -0.173 0.000 1.052 248 K CA 0.263 56.442 56.287 -0.180 0.000 1.004 248 K CB 0.980 33.331 32.500 -0.247 0.000 0.873 248 K HN 0.260 nan 8.250 nan 0.000 0.523 249 V N 1.578 121.395 119.914 -0.161 0.000 2.483 249 V HA 0.395 4.515 4.120 -0.001 0.000 0.297 249 V C -0.661 175.400 176.094 -0.054 0.000 1.027 249 V CA -1.264 60.966 62.300 -0.116 0.000 0.855 249 V CB 1.440 33.158 31.823 -0.175 0.000 0.995 249 V HN 0.108 nan 8.190 nan 0.000 0.424 250 A N 5.909 128.713 122.820 -0.026 0.000 2.347 250 A HA 0.645 4.964 4.320 -0.001 0.000 0.287 250 A C 0.243 177.712 177.584 -0.191 0.000 1.199 250 A CA -0.298 51.684 52.037 -0.093 0.000 0.851 250 A CB 0.061 19.109 19.000 0.080 0.000 1.118 250 A HN 0.812 nan 8.150 nan 0.000 0.525 251 R N 2.199 122.478 120.500 -0.368 0.000 2.360 251 R HA 0.416 4.755 4.340 -0.001 0.000 0.318 251 R C -1.860 174.167 176.300 -0.455 0.000 0.950 251 R CA -0.213 55.730 56.100 -0.262 0.000 0.837 251 R CB 1.417 31.658 30.300 -0.098 0.000 1.165 251 R HN 0.750 nan 8.270 nan 0.000 0.458 252 Y N 1.482 121.823 120.300 0.067 0.000 2.447 252 Y HA 0.272 4.822 4.550 -0.000 0.000 0.325 252 Y C 0.019 175.916 175.900 -0.006 0.000 0.976 252 Y CA -0.775 57.345 58.100 0.033 0.000 1.280 252 Y CB 1.416 39.891 38.460 0.025 0.000 1.104 252 Y HN 0.404 nan 8.280 nan 0.000 0.486 253 E N 2.253 122.504 120.200 0.084 0.000 2.222 253 E HA 0.570 4.920 4.350 -0.001 0.000 0.267 253 E C -0.375 176.198 176.600 -0.044 0.000 0.963 253 E CA -1.200 55.221 56.400 0.035 0.000 0.837 253 E CB 1.017 30.749 29.700 0.052 0.000 1.183 253 E HN 0.431 nan 8.360 nan 0.000 0.403 254 R N -0.500 119.975 120.500 -0.041 0.000 3.333 254 R HA -0.149 4.191 4.340 -0.001 0.000 0.256 254 R C -0.893 175.241 176.300 -0.277 0.000 1.010 254 R CA 0.033 56.108 56.100 -0.042 0.000 0.680 254 R CB -2.220 28.089 30.300 0.014 0.000 1.102 254 R HN 0.215 nan 8.270 nan 0.000 0.440 255 V N 0.770 120.376 119.914 -0.514 0.000 2.617 255 V HA 0.365 4.484 4.120 -0.001 0.000 0.298 255 V C 0.605 176.273 176.094 -0.710 0.000 1.048 255 V CA -0.411 61.388 62.300 -0.834 0.000 0.964 255 V CB 1.756 32.715 31.823 -1.439 0.000 1.004 255 V HN 0.391 nan 8.190 nan 0.000 0.466 256 Q N 2.066 121.659 119.800 -0.346 0.000 2.421 256 Q HA 0.663 5.002 4.340 -0.001 0.000 0.280 256 Q C -1.693 174.320 176.000 0.021 0.000 1.085 256 Q CA -0.822 55.023 55.803 0.070 0.000 0.807 256 Q CB 1.874 30.765 28.738 0.255 0.000 1.405 256 Q HN 0.441 nan 8.270 nan 0.000 0.419 257 F N 1.071 121.133 119.950 0.186 0.000 2.427 257 F HA 0.569 5.096 4.527 -0.000 0.000 0.352 257 F C 0.294 176.110 175.800 0.026 0.000 1.100 257 F CA -0.225 57.794 58.000 0.032 0.000 1.191 257 F CB 1.481 40.353 39.000 -0.214 0.000 1.128 257 F HN 0.696 nan 8.300 nan 0.000 0.533 258 A N 3.007 125.923 122.820 0.161 0.000 2.258 258 A HA 0.565 4.885 4.320 -0.001 0.000 0.316 258 A C -0.073 177.594 177.584 0.139 0.000 1.279 258 A CA -0.587 51.520 52.037 0.115 0.000 0.876 258 A CB 0.269 19.286 19.000 0.029 0.000 1.170 258 A HN 0.661 nan 8.150 nan 0.000 0.520 259 S N 1.091 116.889 115.700 0.164 0.000 2.579 259 S HA 0.232 4.701 4.470 -0.001 0.000 0.275 259 S C 0.972 175.542 174.600 -0.050 0.000 1.345 259 S CA -0.073 58.215 58.200 0.147 0.000 1.031 259 S CB 0.794 64.116 63.200 0.204 0.000 0.892 259 S HN 0.912 nan 8.310 nan 0.000 0.529 260 S N 0.832 116.392 115.700 -0.234 0.000 2.568 260 S HA 0.077 4.547 4.470 -0.001 0.000 0.282 260 S C 1.388 175.882 174.600 -0.176 0.000 1.338 260 S CA -0.545 57.536 58.200 -0.198 0.000 1.045 260 S CB -0.164 62.880 63.200 -0.261 0.000 0.873 260 S HN 0.598 nan 8.310 nan 0.000 0.516 261 I N 1.947 122.456 120.570 -0.102 0.000 3.428 261 I HA 0.117 4.287 4.170 -0.001 0.000 0.286 261 I C 1.479 177.549 176.117 -0.078 0.000 1.287 261 I CA 0.505 61.761 61.300 -0.073 0.000 1.396 261 I CB -0.159 37.816 38.000 -0.043 0.000 1.062 261 I HN 0.383 nan 8.210 nan 0.000 0.471 262 S N 0.547 116.185 115.700 -0.104 0.000 2.470 262 S HA 0.196 4.666 4.470 -0.001 0.000 0.225 262 S C 0.865 175.401 174.600 -0.106 0.000 1.006 262 S CA 0.057 58.205 58.200 -0.087 0.000 0.934 262 S CB 0.116 63.269 63.200 -0.078 0.000 0.778 262 S HN 0.257 nan 8.310 nan 0.000 0.517 263 V N 1.488 121.293 119.914 -0.181 0.000 2.732 263 V HA 0.688 4.807 4.120 -0.001 0.000 0.310 263 V C 0.414 176.440 176.094 -0.113 0.000 1.053 263 V CA -0.912 61.276 62.300 -0.186 0.000 0.957 263 V CB 1.428 32.990 31.823 -0.435 0.000 1.018 263 V HN 0.310 nan 8.190 nan 0.000 0.452 264 K N 2.246 122.627 120.400 -0.032 0.000 2.209 264 K HA 0.628 4.947 4.320 -0.001 0.000 0.238 264 K C -0.071 176.569 176.600 0.066 0.000 1.028 264 K CA -0.651 55.644 56.287 0.013 0.000 0.935 264 K CB 0.475 32.990 32.500 0.025 0.000 1.162 264 K HN 0.755 nan 8.250 nan 0.000 0.485 265 K N 1.197 121.642 120.400 0.075 0.000 2.118 265 K HA 0.486 4.805 4.320 -0.001 0.000 0.267 265 K C -2.118 174.541 176.600 0.099 0.000 0.991 265 K CA -1.463 54.889 56.287 0.109 0.000 0.916 265 K CB 0.835 33.387 32.500 0.086 0.000 1.041 265 K HN 0.530 nan 8.250 nan 0.000 0.455 266 P HA 0.251 nan 4.420 nan 0.000 0.281 266 P C -0.686 176.756 177.300 0.237 0.000 1.264 266 P CA -0.529 62.657 63.100 0.144 0.000 0.824 266 P CB 0.472 32.229 31.700 0.095 0.000 1.092 267 F N -0.743 119.249 119.950 0.071 0.000 2.570 267 F HA 0.167 4.693 4.527 -0.002 0.000 0.290 267 F C 1.755 177.636 175.800 0.135 0.000 0.910 267 F CA 0.542 58.596 58.000 0.090 0.000 1.119 267 F CB 0.110 39.170 39.000 0.099 0.000 0.922 267 F HN 0.200 nan 8.300 nan 0.000 0.703 268 Q N 1.191 121.040 119.800 0.081 0.000 2.311 268 Q HA 0.041 4.381 4.340 -0.001 0.000 0.203 268 Q C 1.031 177.044 176.000 0.020 0.000 0.954 268 Q CA 0.780 56.646 55.803 0.104 0.000 0.885 268 Q CB -0.236 28.598 28.738 0.160 0.000 0.963 268 Q HN 0.523 nan 8.270 nan 0.000 0.471 269 Q N 1.541 121.333 119.800 -0.013 0.000 2.286 269 Q HA -0.013 4.326 4.340 -0.001 0.000 0.290 269 Q C 0.253 176.176 176.000 -0.128 0.000 1.049 269 Q CA 0.495 56.271 55.803 -0.044 0.000 0.923 269 Q CB -0.252 28.480 28.738 -0.009 0.000 1.183 269 Q HN 0.480 nan 8.270 nan 0.000 0.383 270 N N -0.393 118.210 118.700 -0.161 0.000 2.900 270 N HA -0.156 4.584 4.740 -0.001 0.000 0.240 270 N C -0.731 174.552 175.510 -0.377 0.000 0.953 270 N CA 1.739 54.650 53.050 -0.231 0.000 0.950 270 N CB -0.855 37.546 38.487 -0.144 0.000 1.102 270 N HN 0.830 nan 8.380 nan 0.000 0.593 271 K N 0.521 120.649 120.400 -0.452 0.000 2.110 271 K HA 0.341 4.660 4.320 -0.001 0.000 0.263 271 K C -0.429 175.650 176.600 -0.870 0.000 0.975 271 K CA -0.419 55.472 56.287 -0.659 0.000 0.895 271 K CB 0.693 32.676 32.500 -0.862 0.000 1.060 271 K HN 0.165 nan 8.250 nan 0.000 0.448 272 H N 1.425 120.119 119.070 -0.626 0.000 2.517 272 H HA 0.285 4.841 4.556 -0.001 0.000 0.317 272 H C -0.838 174.091 175.328 -0.665 0.000 1.080 272 H CA -0.172 55.592 56.048 -0.475 0.000 1.301 272 H CB 0.452 30.062 29.762 -0.254 0.000 1.425 272 H HN 0.311 nan 8.280 nan 0.000 0.471 273 F N 0.437 120.314 119.950 -0.122 0.000 2.541 273 F HA 0.554 5.082 4.527 0.001 0.000 0.331 273 F C 0.498 176.241 175.800 -0.095 0.000 1.057 273 F CA -0.770 57.134 58.000 -0.160 0.000 0.975 273 F CB 1.978 40.701 39.000 -0.463 0.000 1.246 273 F HN 0.377 nan 8.300 nan 0.000 0.484 274 S N 1.437 117.274 115.700 0.230 0.000 2.548 274 S HA 0.673 5.143 4.470 -0.001 0.000 0.276 274 S C -1.379 173.386 174.600 0.275 0.000 1.129 274 S CA -0.591 57.694 58.200 0.143 0.000 0.931 274 S CB 0.814 64.124 63.200 0.183 0.000 1.068 274 S HN 0.556 nan 8.310 nan 0.000 0.480 275 L N 5.178 126.454 121.223 0.089 0.000 2.289 275 L HA 0.563 4.903 4.340 -0.001 0.000 0.285 275 L C -0.054 176.967 176.870 0.252 0.000 1.049 275 L CA -0.583 54.347 54.840 0.150 0.000 0.804 275 L CB 1.144 43.172 42.059 -0.051 0.000 1.195 275 L HN 0.679 nan 8.230 nan 0.000 0.428 276 H N 2.531 121.649 119.070 0.080 0.000 2.495 276 H HA 0.458 5.013 4.556 -0.001 0.000 0.348 276 H C -1.032 174.355 175.328 0.099 0.000 1.113 276 H CA -0.913 55.202 56.048 0.110 0.000 1.195 276 H CB 2.676 32.489 29.762 0.085 0.000 1.521 276 H HN 0.221 nan 8.280 nan 0.000 0.509 277 V N 5.482 125.522 119.914 0.210 0.000 2.384 277 V HA 0.270 4.390 4.120 -0.001 0.000 0.287 277 V C 0.058 176.193 176.094 0.069 0.000 1.020 277 V CA -0.495 61.864 62.300 0.099 0.000 0.850 277 V CB 1.264 33.099 31.823 0.020 0.000 0.987 277 V HN 0.551 nan 8.190 nan 0.000 0.436 278 I N 5.595 126.181 120.570 0.026 0.000 2.362 278 I HA 0.408 4.577 4.170 -0.001 0.000 0.289 278 I C -0.384 175.763 176.117 0.050 0.000 0.994 278 I CA -0.354 60.927 61.300 -0.032 0.000 1.158 278 I CB 1.691 39.557 38.000 -0.222 0.000 1.315 278 I HN 0.375 nan 8.210 nan 0.000 0.451 279 L N 6.290 127.506 121.223 -0.010 0.000 2.275 279 L HA 0.737 5.076 4.340 -0.001 0.000 0.288 279 L C 0.094 176.849 176.870 -0.193 0.000 1.046 279 L CA 0.081 54.896 54.840 -0.042 0.000 0.805 279 L CB 1.055 43.050 42.059 -0.108 0.000 1.193 279 L HN 0.778 nan 8.230 nan 0.000 0.426 280 G N 3.065 111.681 108.800 -0.307 0.000 2.730 280 G HA2 0.764 4.724 3.960 -0.001 0.000 0.289 280 G HA3 0.764 4.724 3.960 -0.001 0.000 0.289 280 G C -1.799 172.700 174.900 -0.668 0.000 1.341 280 G CA -0.449 44.086 45.100 -0.942 0.000 0.932 280 G HN 0.781 nan 8.290 nan 0.000 0.481 281 A N -0.187 122.180 122.820 -0.755 0.000 2.335 281 A HA 0.671 4.990 4.320 -0.001 0.000 0.304 281 A C -0.610 176.618 177.584 -0.593 0.000 1.118 281 A CA -0.464 51.146 52.037 -0.712 0.000 0.757 281 A CB 1.617 20.208 19.000 -0.681 0.000 1.188 281 A HN 0.983 nan 8.150 nan 0.000 0.460 282 V N 3.228 122.750 119.914 -0.653 0.000 2.498 282 V HA 0.469 4.589 4.120 -0.001 0.000 0.279 282 V C 0.371 176.244 176.094 -0.368 0.000 1.048 282 V CA -0.121 61.870 62.300 -0.515 0.000 0.967 282 V CB 0.977 32.269 31.823 -0.884 0.000 0.988 282 V HN 1.010 nan 8.190 nan 0.000 0.473 283 V N 1.141 120.934 119.914 -0.201 0.000 2.823 283 V HA 0.660 4.780 4.120 -0.001 0.000 0.312 283 V C -0.653 175.413 176.094 -0.047 0.000 1.072 283 V CA -0.870 61.373 62.300 -0.096 0.000 0.937 283 V CB 2.120 33.923 31.823 -0.033 0.000 1.013 283 V HN 0.714 nan 8.190 nan 0.000 0.430 284 D N 4.266 124.642 120.400 -0.039 0.000 2.313 284 D HA 0.455 5.094 4.640 -0.001 0.000 0.239 284 D C -1.790 174.341 176.300 -0.282 0.000 1.142 284 D CA -2.090 51.849 54.000 -0.101 0.000 0.847 284 D CB 2.141 42.897 40.800 -0.073 0.000 1.082 284 D HN 0.382 nan 8.370 nan 0.000 0.480 285 P HA -0.097 nan 4.420 nan 0.000 0.220 285 P C 0.489 177.213 177.300 -0.960 0.000 1.144 285 P CA 0.763 63.328 63.100 -0.893 0.000 0.800 285 P CB 0.390 31.843 31.700 -0.412 0.000 0.772 286 D N -1.713 118.395 120.400 -0.487 0.000 2.312 286 D HA -0.070 4.570 4.640 -0.001 0.000 0.211 286 D C 1.587 177.717 176.300 -0.284 0.000 0.964 286 D CA 1.284 55.087 54.000 -0.327 0.000 0.877 286 D CB -0.701 39.994 40.800 -0.176 0.000 0.924 286 D HN 0.277 nan 8.370 nan 0.000 0.515 287 T N -1.726 112.646 114.554 -0.304 0.000 3.169 287 T HA 0.160 4.510 4.350 -0.001 0.000 0.250 287 T C 0.384 175.092 174.700 0.014 0.000 1.111 287 T CA -0.359 61.678 62.100 -0.106 0.000 1.010 287 T CB -0.583 68.278 68.868 -0.012 0.000 0.984 287 T HN 0.076 nan 8.240 nan 0.000 0.537 288 F N -1.430 118.510 119.950 -0.016 0.000 2.662 288 F HA 0.547 5.074 4.527 -0.001 0.000 0.312 288 F C -0.668 175.146 175.800 0.023 0.000 1.113 288 F CA -2.140 55.863 58.000 0.005 0.000 0.951 288 F CB 0.691 39.682 39.000 -0.015 0.000 1.344 288 F HN 0.019 nan 8.300 nan 0.000 0.462 289 H N 1.237 120.494 119.070 0.312 0.000 2.767 289 H HA 0.512 5.068 4.556 -0.001 0.000 0.316 289 H C 0.381 175.876 175.328 0.278 0.000 1.059 289 H CA 1.264 57.423 56.048 0.185 0.000 1.461 289 H CB 0.423 30.250 29.762 0.108 0.000 1.475 289 H HN 1.292 nan 8.280 nan 0.000 0.531 290 G N 2.948 111.511 108.800 -0.396 0.000 2.587 290 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.212 290 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.212 290 G C 0.086 175.029 174.900 0.071 0.000 1.327 290 G CA 0.519 45.500 45.100 -0.197 0.000 0.898 290 G HN 0.832 nan 8.290 nan 0.000 0.551 291 E N -0.931 119.369 120.200 0.167 0.000 2.702 291 E HA 0.312 4.662 4.350 -0.001 0.000 0.225 291 E C 0.498 177.234 176.600 0.226 0.000 0.942 291 E CA 0.551 57.075 56.400 0.206 0.000 1.210 291 E CB 0.257 29.992 29.700 0.057 0.000 1.143 291 E HN 0.587 nan 8.360 nan 0.000 0.544 292 N N 1.671 120.458 118.700 0.146 0.000 2.462 292 N HA 0.264 5.003 4.740 -0.001 0.000 0.242 292 N C -2.067 173.338 175.510 -0.176 0.000 1.010 292 N CA -1.286 51.778 53.050 0.024 0.000 0.939 292 N CB 1.908 40.415 38.487 0.034 0.000 1.127 292 N HN 0.046 nan 8.380 nan 0.000 0.509 293 P HA 0.076 nan 4.420 nan 0.000 0.225 293 P C 0.666 177.819 177.300 -0.244 0.000 1.156 293 P CA 0.569 63.400 63.100 -0.448 0.000 0.787 293 P CB 0.398 31.857 31.700 -0.402 0.000 0.802 294 G N -0.910 107.825 108.800 -0.109 0.000 2.137 294 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.237 294 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.237 294 G C 0.039 174.926 174.900 -0.021 0.000 1.002 294 G CA -0.242 44.826 45.100 -0.053 0.000 0.702 294 G HN 0.344 nan 8.290 nan 0.000 0.515 295 I N -0.622 119.950 120.570 0.003 0.000 2.827 295 I HA 0.320 4.489 4.170 -0.001 0.000 0.298 295 I C -2.434 173.716 176.117 0.055 0.000 1.235 295 I CA -2.552 58.762 61.300 0.024 0.000 1.021 295 I CB 2.456 40.454 38.000 -0.002 0.000 1.259 295 I HN -0.187 nan 8.210 nan 0.000 0.427 296 P HA 0.097 nan 4.420 nan 0.000 0.264 296 P C -1.666 175.444 177.300 -0.317 0.000 1.183 296 P CA 0.554 63.486 63.100 -0.280 0.000 0.763 296 P CB 0.089 31.512 31.700 -0.461 0.000 0.807 297 Y N -0.616 119.435 120.300 -0.415 0.000 2.641 297 Y HA 0.568 5.118 4.550 -0.000 0.000 0.333 297 Y C -1.671 174.204 175.900 -0.042 0.000 1.174 297 Y CA -1.224 56.754 58.100 -0.204 0.000 1.057 297 Y CB 0.982 39.391 38.460 -0.084 0.000 1.322 297 Y HN 0.152 nan 8.280 nan 0.000 0.457 298 D N 1.487 122.056 120.400 0.282 0.000 2.340 298 D HA 0.273 4.913 4.640 -0.001 0.000 0.240 298 D C -0.989 175.501 176.300 0.317 0.000 1.001 298 D CA -0.672 53.433 54.000 0.175 0.000 0.888 298 D CB 2.310 43.252 40.800 0.238 0.000 1.310 298 D HN 0.691 nan 8.370 nan 0.000 0.474 299 E N 0.224 120.536 120.200 0.187 0.000 2.383 299 E HA 0.384 4.733 4.350 -0.001 0.000 0.264 299 E C -0.616 176.072 176.600 0.147 0.000 1.050 299 E CA -0.374 56.147 56.400 0.201 0.000 0.896 299 E CB 1.043 30.819 29.700 0.127 0.000 0.982 299 E HN 0.077 nan 8.360 nan 0.000 0.424 300 L N 1.744 123.048 121.223 0.136 0.000 2.753 300 L HA 0.312 4.651 4.340 -0.001 0.000 0.259 300 L C -1.068 175.863 176.870 0.102 0.000 0.958 300 L CA -0.100 54.804 54.840 0.108 0.000 0.955 300 L CB 1.216 43.354 42.059 0.131 0.000 1.317 300 L HN 0.604 nan 8.230 nan 0.000 0.436 301 A N 4.973 127.842 122.820 0.081 0.000 2.587 301 A HA 0.370 4.690 4.320 -0.001 0.000 0.235 301 A C 0.247 177.888 177.584 0.095 0.000 1.044 301 A CA 0.331 52.411 52.037 0.071 0.000 0.754 301 A CB -0.147 18.885 19.000 0.053 0.000 0.968 301 A HN 0.781 nan 8.150 nan 0.000 0.509 302 L N 1.957 123.231 121.223 0.085 0.000 2.543 302 L HA 0.210 4.550 4.340 -0.001 0.000 0.231 302 L C 2.065 178.983 176.870 0.080 0.000 1.194 302 L CA -0.476 54.430 54.840 0.110 0.000 0.823 302 L CB 0.159 42.267 42.059 0.082 0.000 1.374 302 L HN 0.980 nan 8.230 nan 0.000 0.507 303 K N 0.986 121.429 120.400 0.072 0.000 2.074 303 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 303 K C 1.053 177.672 176.600 0.031 0.000 1.048 303 K CA 1.940 58.250 56.287 0.038 0.000 0.926 303 K CB -0.124 32.394 32.500 0.029 0.000 0.713 303 K HN 0.746 nan 8.250 nan 0.000 0.444 304 N N -0.356 118.363 118.700 0.031 0.000 2.346 304 N HA 0.035 4.774 4.740 -0.001 0.000 0.225 304 N C 0.589 176.110 175.510 0.019 0.000 1.144 304 N CA 0.755 53.818 53.050 0.021 0.000 0.837 304 N CB 0.418 38.915 38.487 0.016 0.000 1.069 304 N HN 0.360 nan 8.380 nan 0.000 0.487 305 G N -0.038 108.777 108.800 0.025 0.000 2.187 305 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.261 305 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.261 305 G C -0.171 174.741 174.900 0.020 0.000 1.000 305 G CA 0.587 45.701 45.100 0.024 0.000 0.718 305 G HN 0.498 nan 8.290 nan 0.000 0.519 306 S N -0.128 115.584 115.700 0.020 0.000 2.584 306 S HA 0.516 4.986 4.470 -0.001 0.000 0.273 306 S C 0.366 174.976 174.600 0.016 0.000 1.311 306 S CA -0.524 57.681 58.200 0.008 0.000 1.034 306 S CB 1.236 64.435 63.200 -0.002 0.000 0.939 306 S HN 0.365 nan 8.310 nan 0.000 0.513 307 K N 2.331 122.735 120.400 0.008 0.000 2.382 307 K HA 0.406 4.726 4.320 -0.001 0.000 0.286 307 K C 0.718 177.326 176.600 0.014 0.000 1.062 307 K CA 0.066 56.366 56.287 0.022 0.000 1.000 307 K CB -0.269 32.243 32.500 0.020 0.000 0.954 307 K HN 0.677 nan 8.250 nan 0.000 0.470 308 G N 1.850 110.674 108.800 0.041 0.000 2.613 308 G HA2 0.716 4.675 3.960 -0.001 0.000 0.303 308 G HA3 0.716 4.675 3.960 -0.001 0.000 0.303 308 G C -0.815 174.116 174.900 0.051 0.000 1.312 308 G CA -0.943 44.173 45.100 0.027 0.000 1.036 308 G HN 0.478 nan 8.290 nan 0.000 0.513 309 M N 0.343 119.954 119.600 0.017 0.000 2.149 309 M HA 0.237 4.716 4.480 -0.001 0.000 0.273 309 M C -1.505 174.847 176.300 0.087 0.000 0.972 309 M CA -0.358 54.974 55.300 0.052 0.000 0.984 309 M CB 2.796 35.239 32.600 -0.263 0.000 1.699 309 M HN 0.427 nan 8.290 nan 0.000 0.462 310 F N 4.760 124.757 119.950 0.079 0.000 2.468 310 F HA 0.406 4.933 4.527 -0.001 0.000 0.356 310 F C -0.584 175.308 175.800 0.153 0.000 1.167 310 F CA -0.283 57.740 58.000 0.039 0.000 1.135 310 F CB 0.372 39.415 39.000 0.071 0.000 1.197 310 F HN 0.252 nan 8.300 nan 0.000 0.569 311 V N 7.093 126.842 119.914 -0.276 0.000 2.465 311 V HA 0.070 4.190 4.120 -0.001 0.000 0.279 311 V C -0.260 175.647 176.094 -0.311 0.000 1.045 311 V CA -0.724 61.474 62.300 -0.170 0.000 0.938 311 V CB 0.406 32.119 31.823 -0.183 0.000 0.986 311 V HN 0.369 nan 8.190 nan 0.000 0.467 312 Y N 4.983 125.009 120.300 -0.457 0.000 2.442 312 Y HA 0.240 4.789 4.550 -0.001 0.000 0.330 312 Y C 0.868 176.579 175.900 -0.316 0.000 1.129 312 Y CA -0.414 57.355 58.100 -0.552 0.000 1.365 312 Y CB 0.342 38.214 38.460 -0.980 0.000 1.233 312 Y HN 0.475 nan 8.280 nan 0.000 0.529 313 L N 0.615 121.806 121.223 -0.053 0.000 2.519 313 L HA 0.253 4.593 4.340 -0.001 0.000 0.194 313 L C 0.328 177.360 176.870 0.270 0.000 1.072 313 L CA 0.222 55.119 54.840 0.096 0.000 0.845 313 L CB 0.383 42.437 42.059 -0.008 0.000 1.138 313 L HN 0.461 nan 8.230 nan 0.000 0.487 314 Q N 0.139 120.056 119.800 0.195 0.000 2.379 314 Q HA 0.377 4.717 4.340 -0.001 0.000 0.278 314 Q C -1.559 174.566 176.000 0.208 0.000 1.068 314 Q CA -0.447 55.484 55.803 0.213 0.000 0.816 314 Q CB 3.110 31.903 28.738 0.090 0.000 1.387 314 Q HN 0.055 nan 8.270 nan 0.000 0.413 315 E N 3.123 123.466 120.200 0.239 0.000 2.314 315 E HA 0.548 4.898 4.350 -0.001 0.000 0.272 315 E C -1.554 175.117 176.600 0.119 0.000 0.884 315 E CA -0.428 56.096 56.400 0.206 0.000 0.753 315 E CB 1.801 31.727 29.700 0.377 0.000 1.213 315 E HN 0.620 nan 8.360 nan 0.000 0.432 316 M N 2.694 122.352 119.600 0.096 0.000 2.593 316 M HA 0.481 4.960 4.480 -0.001 0.000 0.290 316 M C -1.080 175.247 176.300 0.045 0.000 1.244 316 M CA -0.806 54.547 55.300 0.088 0.000 0.857 316 M CB 2.635 35.321 32.600 0.142 0.000 1.738 316 M HN 0.471 nan 8.290 nan 0.000 0.461 317 K N -0.544 119.826 120.400 -0.051 0.000 2.522 317 K HA 0.753 5.072 4.320 -0.001 0.000 0.275 317 K C -0.998 175.307 176.600 -0.492 0.000 1.006 317 K CA -0.850 55.238 56.287 -0.332 0.000 0.890 317 K CB 1.870 33.908 32.500 -0.769 0.000 1.475 317 K HN 0.694 nan 8.250 nan 0.000 0.441 318 T N -1.524 112.603 114.554 -0.711 0.000 2.912 318 T HA 0.526 4.876 4.350 -0.001 0.000 0.280 318 T C -2.405 171.993 174.700 -0.504 0.000 0.989 318 T CA -1.833 59.737 62.100 -0.884 0.000 0.995 318 T CB 1.230 69.499 68.868 -0.997 0.000 1.077 318 T HN 0.350 nan 8.240 nan 0.000 0.531 319 P HA 0.332 nan 4.420 nan 0.000 0.282 319 P C -2.582 174.613 177.300 -0.175 0.000 1.286 319 P CA -1.403 61.553 63.100 -0.240 0.000 0.777 319 P CB -0.759 30.846 31.700 -0.157 0.000 1.184 320 P HA 0.109 nan 4.420 nan 0.000 0.268 320 P C -0.853 176.475 177.300 0.046 0.000 1.205 320 P CA 0.807 63.911 63.100 0.008 0.000 0.771 320 P CB 0.224 31.948 31.700 0.041 0.000 0.858 321 L N 3.671 124.893 121.223 -0.001 0.000 2.346 321 L HA 0.573 4.912 4.340 -0.001 0.000 0.274 321 L C 0.073 176.984 176.870 0.068 0.000 1.007 321 L CA -0.754 54.077 54.840 -0.014 0.000 0.818 321 L CB 1.574 43.436 42.059 -0.329 0.000 1.284 321 L HN 0.231 nan 8.230 nan 0.000 0.424 322 I N 3.343 123.988 120.570 0.125 0.000 2.474 322 I HA 0.386 4.555 4.170 -0.001 0.000 0.294 322 I C -0.660 175.500 176.117 0.070 0.000 1.005 322 I CA -0.711 60.607 61.300 0.029 0.000 1.113 322 I CB 2.497 40.466 38.000 -0.051 0.000 1.289 322 I HN 0.329 nan 8.210 nan 0.000 0.436 323 I N 6.143 126.739 120.570 0.043 0.000 2.339 323 I HA 0.414 4.584 4.170 -0.001 0.000 0.290 323 I C 0.062 176.172 176.117 -0.011 0.000 0.994 323 I CA -0.326 60.977 61.300 0.004 0.000 1.191 323 I CB 1.233 39.251 38.000 0.030 0.000 1.343 323 I HN 0.611 nan 8.210 nan 0.000 0.458 324 R N 3.521 123.996 120.500 -0.041 0.000 2.787 324 R HA 0.827 5.166 4.340 -0.001 0.000 0.271 324 R C -0.139 176.284 176.300 0.206 0.000 0.993 324 R CA -0.403 55.740 56.100 0.072 0.000 0.993 324 R CB 2.293 32.642 30.300 0.080 0.000 1.155 324 R HN 0.842 nan 8.270 nan 0.000 0.486 325 G N 1.477 110.366 108.800 0.148 0.000 2.474 325 G HA2 0.243 4.202 3.960 -0.001 0.000 0.234 325 G HA3 0.243 4.202 3.960 -0.001 0.000 0.234 325 G C -1.803 173.136 174.900 0.066 0.000 1.204 325 G CA -0.850 44.321 45.100 0.119 0.000 0.939 325 G HN 0.682 nan 8.290 nan 0.000 0.491 326 R N -1.419 119.108 120.500 0.046 0.000 2.725 326 R HA 0.852 5.191 4.340 -0.001 0.000 0.277 326 R C -0.398 175.921 176.300 0.031 0.000 0.987 326 R CA 0.062 56.180 56.100 0.030 0.000 0.901 326 R CB 1.475 31.785 30.300 0.016 0.000 1.207 326 R HN 1.309 nan 8.270 nan 0.000 0.463 327 S N 0.000 115.717 115.700 0.028 0.000 2.498 327 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 327 S CA 0.000 58.218 58.200 0.030 0.000 1.107 327 S CB 0.000 63.221 63.200 0.035 0.000 0.593 327 S HN 0.000 nan 8.310 nan 0.000 0.517