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 1p9e_1_B DATA FIRST_RESID 36 DATA SEQUENCE AAPQVRTSAP GYYRMLLGDF EITALSDGTV ALPVDKRLNQ PAPKTQSALA DATA SEQUENCE KSFQKAPLET SVTGYLVNTG SKLVLVDTGA AGLFGPTLGR LAANLKAAGY DATA SEQUENCE QPEQVDEIYI THMHPDHVGG LMVGEQLAFP NAVVRADQKE ADFWLSQTNL DATA SEQUENCE DKAPDDESKG FFKGAMASLN PYVKAGKFKP FSGNTDLVPG IKALASHGHT DATA SEQUENCE PGHTTYVVES QGQKLALLGD LILVAAVQFD DPSVTTQLDS DSKSVAVERK DATA SEQUENCE KAFADAAKGG YLIAASHLSF PGIGHIRAEG KGYRFVPVNY SVVN 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.584 177.584 0.000 0.000 1.274 36 A CA 0.000 52.037 52.037 0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 0.000 0.000 0.831 37 A N -0.152 122.669 122.820 0.001 0.000 2.590 37 A HA 0.781 5.100 4.320 -0.001 0.000 0.294 37 A C -3.181 174.404 177.584 0.001 0.000 1.046 37 A CA -0.740 51.298 52.037 0.001 0.000 0.684 37 A CB -0.275 18.726 19.000 0.001 0.000 1.279 37 A HN 0.970 nan 8.150 nan 0.000 0.415 38 P HA 0.386 nan 4.420 nan 0.000 0.271 38 P C -0.564 176.737 177.300 0.002 0.000 1.218 38 P CA -0.101 62.999 63.100 0.001 0.000 0.780 38 P CB 0.360 32.061 31.700 0.002 0.000 0.901 39 Q N 0.632 120.433 119.800 0.002 0.000 2.337 39 Q HA 0.062 4.402 4.340 -0.001 0.000 0.270 39 Q C 0.904 176.906 176.000 0.002 0.000 1.002 39 Q CA -0.361 55.443 55.803 0.002 0.000 0.888 39 Q CB 0.854 29.593 28.738 0.002 0.000 1.222 39 Q HN 0.206 nan 8.270 nan 0.000 0.400 40 V N 2.591 122.507 119.914 0.003 0.000 2.273 40 V HA -0.155 3.964 4.120 -0.001 0.000 0.242 40 V C 0.688 176.785 176.094 0.004 0.000 1.035 40 V CA 0.938 63.240 62.300 0.003 0.000 1.013 40 V CB -0.497 31.328 31.823 0.004 0.000 0.652 40 V HN 0.930 nan 8.190 nan 0.000 0.452 41 R N 0.938 121.440 120.500 0.004 0.000 3.332 41 R HA -0.134 4.206 4.340 -0.001 0.000 0.263 41 R C -0.143 176.160 176.300 0.004 0.000 1.053 41 R CA 0.727 56.830 56.100 0.004 0.000 0.705 41 R CB -2.387 27.915 30.300 0.003 0.000 1.166 41 R HN 0.718 nan 8.270 nan 0.000 0.427 42 T N -3.466 111.091 114.554 0.005 0.000 2.893 42 T HA 0.579 4.928 4.350 -0.001 0.000 0.293 42 T C 0.227 174.931 174.700 0.007 0.000 1.027 42 T CA -0.791 61.312 62.100 0.006 0.000 0.988 42 T CB 2.376 71.249 68.868 0.007 0.000 1.043 42 T HN 0.057 nan 8.240 nan 0.000 0.461 43 S N 1.193 116.896 115.700 0.005 0.000 2.614 43 S HA 0.678 5.147 4.470 -0.001 0.000 0.265 43 S C 0.878 175.485 174.600 0.011 0.000 1.303 43 S CA -0.573 57.630 58.200 0.006 0.000 1.000 43 S CB 0.539 63.737 63.200 -0.003 0.000 0.935 43 S HN 1.139 nan 8.310 nan 0.000 0.551 44 A N 1.831 124.661 122.820 0.016 0.000 2.327 44 A HA 0.521 4.840 4.320 -0.001 0.000 0.255 44 A C -2.307 175.296 177.584 0.031 0.000 1.099 44 A CA -1.210 50.841 52.037 0.023 0.000 0.801 44 A CB -1.046 17.964 19.000 0.016 0.000 1.062 44 A HN 0.564 nan 8.150 nan 0.000 0.496 45 P HA 0.180 nan 4.420 nan 0.000 0.265 45 P C 0.357 177.720 177.300 0.105 0.000 1.187 45 P CA 0.543 63.727 63.100 0.141 0.000 0.766 45 P CB 0.451 32.346 31.700 0.325 0.000 0.820 46 G N 2.485 111.326 108.800 0.068 0.000 3.343 46 G HA2 0.383 4.343 3.960 -0.001 0.000 0.264 46 G HA3 0.383 4.343 3.960 -0.001 0.000 0.264 46 G C -0.852 174.142 174.900 0.158 0.000 0.884 46 G CA -0.072 44.963 45.100 -0.107 0.000 1.916 46 G HN 0.540 nan 8.290 nan 0.000 0.618 47 Y N -0.965 119.502 120.300 0.278 0.000 2.470 47 Y HA 0.680 5.230 4.550 -0.001 0.000 0.341 47 Y C -1.898 174.284 175.900 0.469 0.000 1.021 47 Y CA -2.621 55.725 58.100 0.409 0.000 1.025 47 Y CB 1.308 39.900 38.460 0.221 0.000 1.266 47 Y HN 0.096 nan 8.280 nan 0.000 0.448 48 Y N 4.654 125.174 120.300 0.366 0.000 2.326 48 Y HA 0.590 5.139 4.550 -0.000 0.000 0.331 48 Y C -0.637 175.363 175.900 0.167 0.000 0.962 48 Y CA -1.048 57.127 58.100 0.125 0.000 1.167 48 Y CB 1.033 39.439 38.460 -0.090 0.000 1.148 48 Y HN 0.734 nan 8.280 nan 0.000 0.463 49 R N 6.530 126.881 120.500 -0.248 0.000 2.357 49 R HA 0.452 4.792 4.340 -0.001 0.000 0.296 49 R C -1.011 175.168 176.300 -0.201 0.000 1.052 49 R CA -0.372 55.669 56.100 -0.097 0.000 0.988 49 R CB 1.357 31.621 30.300 -0.060 0.000 1.025 49 R HN 0.956 nan 8.270 nan 0.000 0.469 50 M N 3.750 123.362 119.600 0.021 0.000 2.325 50 M HA 0.322 4.802 4.480 -0.001 0.000 0.285 50 M C -1.759 174.589 176.300 0.079 0.000 1.119 50 M CA -0.563 54.770 55.300 0.054 0.000 0.959 50 M CB 1.778 34.488 32.600 0.182 0.000 1.737 50 M HN 0.398 nan 8.290 nan 0.000 0.486 51 L N 4.352 125.606 121.223 0.052 0.000 2.343 51 L HA 0.638 4.978 4.340 -0.001 0.000 0.275 51 L C -1.092 175.816 176.870 0.063 0.000 1.056 51 L CA -0.893 53.986 54.840 0.066 0.000 0.804 51 L CB 1.687 43.770 42.059 0.039 0.000 1.203 51 L HN 0.659 nan 8.230 nan 0.000 0.440 52 L N 2.716 123.984 121.223 0.074 0.000 2.471 52 L HA 0.636 4.975 4.340 -0.001 0.000 0.263 52 L C 0.291 177.126 176.870 -0.058 0.000 0.985 52 L CA 0.401 55.259 54.840 0.029 0.000 0.868 52 L CB 1.034 43.136 42.059 0.072 0.000 1.203 52 L HN 0.810 nan 8.230 nan 0.000 0.429 53 G N 3.725 112.473 108.800 -0.088 0.000 2.583 53 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.292 53 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.292 53 G C 0.292 175.130 174.900 -0.103 0.000 1.203 53 G CA 0.541 45.547 45.100 -0.156 0.000 0.987 53 G HN 0.599 nan 8.290 nan 0.000 0.554 54 D N 0.887 121.190 120.400 -0.163 0.000 2.325 54 D HA 0.350 4.989 4.640 -0.001 0.000 0.225 54 D C 0.439 176.911 176.300 0.287 0.000 1.096 54 D CA 0.257 54.274 54.000 0.029 0.000 0.844 54 D CB -0.015 40.810 40.800 0.043 0.000 0.925 54 D HN 0.130 nan 8.370 nan 0.000 0.513 55 F N 0.946 120.908 119.950 0.020 0.000 2.440 55 F HA 0.393 4.920 4.527 -0.001 0.000 0.328 55 F C 0.836 176.659 175.800 0.037 0.000 1.070 55 F CA -1.823 56.192 58.000 0.025 0.000 1.011 55 F CB 0.893 39.904 39.000 0.019 0.000 1.226 55 F HN -0.269 nan 8.300 nan 0.000 0.491 56 E N 2.351 122.697 120.200 0.242 0.000 2.176 56 E HA 0.438 4.787 4.350 -0.001 0.000 0.267 56 E C -1.504 175.187 176.600 0.152 0.000 0.893 56 E CA -0.517 55.986 56.400 0.170 0.000 0.761 56 E CB 1.208 31.003 29.700 0.159 0.000 1.133 56 E HN 0.272 nan 8.360 nan 0.000 0.409 57 I N 3.486 124.154 120.570 0.164 0.000 2.404 57 I HA 0.283 4.452 4.170 -0.001 0.000 0.293 57 I C -0.285 175.962 176.117 0.217 0.000 0.992 57 I CA -0.639 60.767 61.300 0.178 0.000 1.149 57 I CB 1.561 39.670 38.000 0.183 0.000 1.315 57 I HN 0.437 nan 8.210 nan 0.000 0.446 58 T N 5.124 119.821 114.554 0.239 0.000 2.892 58 T HA 0.551 4.900 4.350 -0.001 0.000 0.311 58 T C 0.194 175.083 174.700 0.315 0.000 1.033 58 T CA -0.497 61.779 62.100 0.294 0.000 0.991 58 T CB 1.346 70.390 68.868 0.293 0.000 0.981 58 T HN 0.691 nan 8.240 nan 0.000 0.457 59 A N 4.151 127.198 122.820 0.378 0.000 2.450 59 A HA 0.604 4.924 4.320 -0.001 0.000 0.255 59 A C -0.058 177.739 177.584 0.356 0.000 1.096 59 A CA -0.234 51.970 52.037 0.279 0.000 0.778 59 A CB -0.075 19.049 19.000 0.207 0.000 1.031 59 A HN 0.872 nan 8.150 nan 0.000 0.494 60 L N 3.039 124.357 121.223 0.158 0.000 2.294 60 L HA 0.303 4.643 4.340 -0.001 0.000 0.283 60 L C 0.637 177.562 176.870 0.091 0.000 1.015 60 L CA -0.342 54.607 54.840 0.182 0.000 0.831 60 L CB 1.647 43.749 42.059 0.073 0.000 1.217 60 L HN 0.731 nan 8.230 nan 0.000 0.420 61 S N 1.018 116.689 115.700 -0.048 0.000 2.531 61 S HA 0.014 4.483 4.470 -0.001 0.000 0.279 61 S C 0.539 175.037 174.600 -0.170 0.000 1.305 61 S CA -0.316 57.683 58.200 -0.334 0.000 1.058 61 S CB 0.716 63.267 63.200 -1.082 0.000 0.899 61 S HN 0.696 nan 8.310 nan 0.000 0.493 62 D N 3.021 123.357 120.400 -0.106 0.000 2.340 62 D HA 0.395 5.035 4.640 -0.001 0.000 0.217 62 D C 0.771 177.039 176.300 -0.054 0.000 1.081 62 D CA 1.104 55.066 54.000 -0.064 0.000 0.842 62 D CB -0.051 40.720 40.800 -0.048 0.000 0.934 62 D HN 0.885 nan 8.370 nan 0.000 0.511 63 G N -0.816 107.933 108.800 -0.085 0.000 2.342 63 G HA2 0.099 4.059 3.960 -0.001 0.000 0.220 63 G HA3 0.099 4.059 3.960 -0.001 0.000 0.220 63 G C -0.392 174.498 174.900 -0.017 0.000 1.243 63 G CA -0.345 44.721 45.100 -0.056 0.000 1.083 63 G HN 0.575 nan 8.290 nan 0.000 0.500 64 T N -2.887 111.671 114.554 0.007 0.000 2.864 64 T HA 0.940 5.290 4.350 -0.001 0.000 0.299 64 T C -0.355 174.361 174.700 0.027 0.000 1.166 64 T CA 0.117 62.237 62.100 0.033 0.000 1.007 64 T CB 1.650 70.537 68.868 0.032 0.000 1.219 64 T HN 2.326 nan 8.240 nan 0.000 0.506 65 V N -1.722 118.205 119.914 0.022 0.000 2.971 65 V HA 0.967 5.087 4.120 -0.001 0.000 0.309 65 V C -0.076 176.004 176.094 -0.024 0.000 1.130 65 V CA -1.330 60.963 62.300 -0.012 0.000 0.964 65 V CB 1.157 32.954 31.823 -0.043 0.000 1.029 65 V HN 1.517 nan 8.190 nan 0.000 0.427 66 A N 3.902 126.701 122.820 -0.034 0.000 2.327 66 A HA 0.869 5.188 4.320 -0.001 0.000 0.283 66 A C -0.487 177.065 177.584 -0.054 0.000 1.127 66 A CA -0.521 51.498 52.037 -0.029 0.000 0.810 66 A CB 0.396 19.383 19.000 -0.021 0.000 1.066 66 A HN 0.987 nan 8.150 nan 0.000 0.492 67 L N 3.706 124.904 121.223 -0.042 0.000 2.385 67 L HA 0.414 4.754 4.340 -0.001 0.000 0.273 67 L C -2.062 174.790 176.870 -0.030 0.000 0.990 67 L CA -1.891 52.918 54.840 -0.053 0.000 0.821 67 L CB 2.744 44.767 42.059 -0.059 0.000 1.279 67 L HN 0.542 nan 8.230 nan 0.000 0.412 68 P HA 0.034 nan 4.420 nan 0.000 0.225 68 P C 1.155 178.449 177.300 -0.010 0.000 1.768 68 P CA -0.082 63.008 63.100 -0.017 0.000 0.943 68 P CB 0.402 32.090 31.700 -0.020 0.000 1.936 69 V N 1.832 121.742 119.914 -0.006 0.000 2.313 69 V HA -0.294 3.826 4.120 -0.001 0.000 0.253 69 V C 2.337 178.435 176.094 0.005 0.000 1.070 69 V CA 2.652 64.953 62.300 0.001 0.000 1.057 69 V CB -0.927 30.900 31.823 0.007 0.000 0.653 69 V HN 0.390 nan 8.190 nan 0.000 0.450 70 D N -0.163 120.240 120.400 0.005 0.000 2.263 70 D HA -0.201 4.439 4.640 -0.001 0.000 0.208 70 D C 1.816 178.119 176.300 0.005 0.000 0.971 70 D CA 1.139 55.143 54.000 0.006 0.000 0.867 70 D CB -0.333 40.470 40.800 0.005 0.000 0.929 70 D HN 0.459 nan 8.370 nan 0.000 0.492 71 K N -0.233 120.169 120.400 0.002 0.000 2.262 71 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 71 K C 2.224 178.827 176.600 0.004 0.000 1.049 71 K CA 0.018 56.306 56.287 0.002 0.000 0.979 71 K CB 0.386 32.885 32.500 -0.001 0.000 0.773 71 K HN -0.013 nan 8.250 nan 0.000 0.474 72 R N 1.172 121.675 120.500 0.006 0.000 2.055 72 R HA 0.090 4.430 4.340 -0.001 0.000 0.226 72 R C 1.149 177.459 176.300 0.016 0.000 1.135 72 R CA 0.482 56.590 56.100 0.013 0.000 0.959 72 R CB -0.829 29.481 30.300 0.016 0.000 0.854 72 R HN 0.129 nan 8.270 nan 0.000 0.431 73 L N 2.632 123.864 121.223 0.015 0.000 2.525 73 L HA -0.033 4.306 4.340 -0.001 0.000 0.278 73 L C 0.261 177.138 176.870 0.013 0.000 1.218 73 L CA 0.344 55.193 54.840 0.015 0.000 0.878 73 L CB -0.007 42.060 42.059 0.014 0.000 1.127 73 L HN 0.159 nan 8.230 nan 0.000 0.492 74 N N 3.486 122.194 118.700 0.013 0.000 3.259 74 N HA 0.081 4.821 4.740 -0.001 0.000 0.308 74 N C -0.727 174.789 175.510 0.010 0.000 1.334 74 N CA -0.301 52.755 53.050 0.011 0.000 1.202 74 N CB 0.229 38.722 38.487 0.010 0.000 1.485 74 N HN 0.520 nan 8.380 nan 0.000 0.549 75 Q N -0.902 118.904 119.800 0.010 0.000 2.482 75 Q HA 0.481 4.821 4.340 -0.001 0.000 0.286 75 Q C -3.124 172.881 176.000 0.008 0.000 1.007 75 Q CA -2.028 53.780 55.803 0.009 0.000 0.801 75 Q CB 1.528 30.273 28.738 0.012 0.000 1.455 75 Q HN -0.082 nan 8.270 nan 0.000 0.398 76 P HA -0.051 nan 4.420 nan 0.000 0.264 76 P C 0.260 177.564 177.300 0.005 0.000 1.183 76 P CA 0.727 63.831 63.100 0.005 0.000 0.763 76 P CB 0.946 32.649 31.700 0.005 0.000 0.807 77 A N 5.840 128.663 122.820 0.005 0.000 1.927 77 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 77 A C -0.371 177.215 177.584 0.003 0.000 1.185 77 A CA 1.948 53.987 52.037 0.004 0.000 0.639 77 A CB -2.366 16.636 19.000 0.004 0.000 0.820 77 A HN 0.447 nan 8.150 nan 0.000 0.451 78 P HA -0.163 nan 4.420 nan 0.000 0.215 78 P C 1.548 178.849 177.300 0.000 0.000 1.153 78 P CA 1.695 64.796 63.100 0.001 0.000 0.853 78 P CB -0.026 31.674 31.700 0.000 0.000 0.788 79 K N -0.795 119.607 120.400 0.003 0.000 2.002 79 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 79 K C 1.925 178.528 176.600 0.005 0.000 1.048 79 K CA 2.058 58.347 56.287 0.004 0.000 0.930 79 K CB -0.732 31.772 32.500 0.007 0.000 0.714 79 K HN 0.003 nan 8.250 nan 0.000 0.438 80 T N 1.208 115.767 114.554 0.008 0.000 2.684 80 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 80 T C 1.805 176.509 174.700 0.007 0.000 1.036 80 T CA 1.669 63.775 62.100 0.010 0.000 1.148 80 T CB -0.235 68.639 68.868 0.011 0.000 0.863 80 T HN 0.378 nan 8.240 nan 0.000 0.436 81 Q N 0.459 120.261 119.800 0.003 0.000 2.181 81 Q HA -0.082 4.257 4.340 -0.001 0.000 0.205 81 Q C 2.603 178.598 176.000 -0.009 0.000 0.980 81 Q CA 1.418 57.221 55.803 -0.000 0.000 0.862 81 Q CB -0.224 28.514 28.738 -0.000 0.000 0.905 81 Q HN 0.422 nan 8.270 nan 0.000 0.429 82 S N -0.059 115.635 115.700 -0.010 0.000 2.387 82 S HA -0.067 4.402 4.470 -0.001 0.000 0.226 82 S C 1.967 176.551 174.600 -0.027 0.000 1.026 82 S CA 0.861 59.048 58.200 -0.021 0.000 0.972 82 S CB -0.116 63.074 63.200 -0.016 0.000 0.814 82 S HN 0.445 nan 8.310 nan 0.000 0.477 83 A N 1.704 124.518 122.820 -0.010 0.000 1.902 83 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 83 A C 2.188 179.768 177.584 -0.007 0.000 1.181 83 A CA 1.324 53.359 52.037 -0.003 0.000 0.623 83 A CB -0.804 18.207 19.000 0.018 0.000 0.818 83 A HN 0.571 nan 8.150 nan 0.000 0.443 84 L N -0.809 120.413 121.223 -0.001 0.000 2.046 84 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 84 L C 3.131 179.985 176.870 -0.027 0.000 1.077 84 L CA 1.135 55.978 54.840 0.006 0.000 0.747 84 L CB -0.700 41.367 42.059 0.015 0.000 0.896 84 L HN 0.458 nan 8.230 nan 0.000 0.432 85 A N 0.495 123.283 122.820 -0.054 0.000 1.883 85 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 85 A C 2.264 179.702 177.584 -0.244 0.000 1.186 85 A CA 1.784 53.755 52.037 -0.110 0.000 0.624 85 A CB -0.414 18.534 19.000 -0.087 0.000 0.822 85 A HN 0.353 nan 8.150 nan 0.000 0.444 86 K N -0.049 120.233 120.400 -0.198 0.000 2.281 86 K HA -0.033 4.287 4.320 -0.001 0.000 0.203 86 K C 1.168 177.567 176.600 -0.335 0.000 1.046 86 K CA 1.271 57.400 56.287 -0.263 0.000 0.938 86 K CB -0.112 32.313 32.500 -0.126 0.000 0.737 86 K HN 0.316 nan 8.250 nan 0.000 0.458 87 S N 0.153 115.742 115.700 -0.186 0.000 2.583 87 S HA 0.169 4.638 4.470 -0.001 0.000 0.239 87 S C -0.550 174.118 174.600 0.113 0.000 0.966 87 S CA -0.452 57.740 58.200 -0.013 0.000 0.973 87 S CB -0.187 63.056 63.200 0.072 0.000 0.794 87 S HN 0.305 nan 8.310 nan 0.000 0.463 88 F N 0.965 120.932 119.950 0.030 0.000 3.090 88 F HA -0.255 4.272 4.527 0.001 0.000 0.282 88 F C 0.517 176.334 175.800 0.028 0.000 0.923 88 F CA 0.556 58.572 58.000 0.026 0.000 0.977 88 F CB -2.093 36.922 39.000 0.025 0.000 0.954 88 F HN 0.301 nan 8.300 nan 0.000 0.695 89 Q N -0.441 119.427 119.800 0.114 0.000 2.552 89 Q HA 0.792 5.132 4.340 -0.001 0.000 0.289 89 Q C -0.433 175.599 176.000 0.054 0.000 1.097 89 Q CA -1.329 54.530 55.803 0.093 0.000 0.812 89 Q CB 3.410 32.198 28.738 0.084 0.000 1.460 89 Q HN 0.234 nan 8.270 nan 0.000 0.452 90 K N -0.153 120.276 120.400 0.048 0.000 2.546 90 K HA 0.671 4.991 4.320 -0.001 0.000 0.264 90 K C -1.903 174.713 176.600 0.027 0.000 0.937 90 K CA -0.481 55.825 56.287 0.032 0.000 0.833 90 K CB 2.036 34.554 32.500 0.031 0.000 1.378 90 K HN 0.716 nan 8.250 nan 0.000 0.432 91 A N 3.402 126.233 122.820 0.018 0.000 2.304 91 A HA 0.572 4.891 4.320 -0.001 0.000 0.301 91 A C -2.455 175.135 177.584 0.009 0.000 1.132 91 A CA -1.450 50.595 52.037 0.013 0.000 0.819 91 A CB 0.153 19.159 19.000 0.009 0.000 1.094 91 A HN 0.470 nan 8.150 nan 0.000 0.492 92 P HA 0.224 nan 4.420 nan 0.000 0.267 92 P C -0.850 176.455 177.300 0.008 0.000 1.209 92 P CA 0.016 63.117 63.100 0.000 0.000 0.763 92 P CB 0.342 32.038 31.700 -0.006 0.000 0.816 93 L N 3.141 124.369 121.223 0.008 0.000 2.275 93 L HA 0.290 4.630 4.340 -0.001 0.000 0.288 93 L C 0.263 177.145 176.870 0.019 0.000 1.046 93 L CA -0.550 54.302 54.840 0.020 0.000 0.805 93 L CB 0.733 42.807 42.059 0.026 0.000 1.193 93 L HN 0.312 nan 8.230 nan 0.000 0.426 94 E N 3.084 123.301 120.200 0.030 0.000 2.328 94 E HA 0.145 4.494 4.350 -0.001 0.000 0.265 94 E C -1.023 175.606 176.600 0.049 0.000 1.057 94 E CA 0.121 56.541 56.400 0.033 0.000 0.916 94 E CB 0.383 30.106 29.700 0.038 0.000 0.993 94 E HN 0.728 nan 8.360 nan 0.000 0.446 95 T N 3.400 117.981 114.554 0.045 0.000 2.824 95 T HA 0.242 4.592 4.350 -0.001 0.000 0.282 95 T C -0.417 174.355 174.700 0.119 0.000 0.993 95 T CA -0.683 61.462 62.100 0.074 0.000 0.967 95 T CB 1.685 70.568 68.868 0.024 0.000 0.960 95 T HN 0.310 nan 8.240 nan 0.000 0.441 96 S N 1.654 117.460 115.700 0.177 0.000 2.585 96 S HA 0.439 4.908 4.470 -0.001 0.000 0.273 96 S C -0.155 174.634 174.600 0.315 0.000 1.339 96 S CA -0.594 57.732 58.200 0.209 0.000 1.028 96 S CB 0.548 63.892 63.200 0.240 0.000 0.906 96 S HN 0.499 nan 8.310 nan 0.000 0.528 97 V N 3.042 123.085 119.914 0.214 0.000 2.488 97 V HA 0.449 4.569 4.120 -0.001 0.000 0.293 97 V C -0.343 175.774 176.094 0.039 0.000 1.027 97 V CA -0.542 61.863 62.300 0.175 0.000 0.862 97 V CB 1.747 33.662 31.823 0.153 0.000 1.008 97 V HN 0.958 nan 8.190 nan 0.000 0.428 98 T N 2.869 117.405 114.554 -0.030 0.000 2.907 98 T HA 0.805 5.155 4.350 -0.001 0.000 0.292 98 T C 0.142 174.663 174.700 -0.298 0.000 1.043 98 T CA -0.585 61.450 62.100 -0.109 0.000 1.003 98 T CB 2.138 70.981 68.868 -0.041 0.000 1.084 98 T HN 0.879 nan 8.240 nan 0.000 0.483 99 G N 0.438 109.006 108.800 -0.388 0.000 2.498 99 G HA2 0.668 4.628 3.960 -0.001 0.000 0.312 99 G HA3 0.668 4.628 3.960 -0.001 0.000 0.312 99 G C -2.034 172.531 174.900 -0.558 0.000 1.230 99 G CA -0.641 44.257 45.100 -0.337 0.000 0.968 99 G HN 0.588 nan 8.290 nan 0.000 0.481 100 Y N 0.005 120.331 120.300 0.044 0.000 2.338 100 Y HA 0.470 5.019 4.550 -0.001 0.000 0.333 100 Y C -0.181 175.705 175.900 -0.025 0.000 0.968 100 Y CA -0.818 57.311 58.100 0.048 0.000 1.123 100 Y CB 2.297 40.796 38.460 0.065 0.000 1.165 100 Y HN 0.452 nan 8.280 nan 0.000 0.452 101 L N 4.602 125.881 121.223 0.094 0.000 2.292 101 L HA 0.719 5.059 4.340 -0.001 0.000 0.284 101 L C -0.966 175.889 176.870 -0.024 0.000 1.065 101 L CA -0.468 54.349 54.840 -0.039 0.000 0.806 101 L CB 0.988 43.006 42.059 -0.068 0.000 1.175 101 L HN 0.444 nan 8.230 nan 0.000 0.431 102 V N 5.018 124.858 119.914 -0.124 0.000 2.443 102 V HA 0.439 4.559 4.120 -0.001 0.000 0.293 102 V C -0.420 175.536 176.094 -0.230 0.000 1.021 102 V CA -0.809 61.420 62.300 -0.118 0.000 0.848 102 V CB 1.520 33.281 31.823 -0.104 0.000 0.998 102 V HN 0.743 nan 8.190 nan 0.000 0.424 103 N N 2.858 121.444 118.700 -0.189 0.000 2.457 103 N HA 0.201 4.941 4.740 -0.001 0.000 0.250 103 N C 0.959 176.288 175.510 -0.302 0.000 0.982 103 N CA 0.030 52.953 53.050 -0.211 0.000 0.941 103 N CB 2.044 40.489 38.487 -0.070 0.000 1.120 103 N HN 0.812 nan 8.380 nan 0.000 0.505 104 T N 0.117 114.388 114.554 -0.473 0.000 3.107 104 T HA 0.277 4.627 4.350 -0.001 0.000 0.249 104 T C 1.190 175.732 174.700 -0.264 0.000 1.096 104 T CA 0.550 62.153 62.100 -0.829 0.000 1.012 104 T CB 0.094 68.456 68.868 -0.845 0.000 0.977 104 T HN 0.581 nan 8.240 nan 0.000 0.527 105 G N 1.751 110.483 108.800 -0.114 0.000 3.079 105 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.214 105 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.214 105 G C 1.344 176.230 174.900 -0.024 0.000 1.335 105 G CA 0.742 45.838 45.100 -0.006 0.000 0.822 105 G HN 1.239 nan 8.290 nan 0.000 0.545 106 S N 0.083 115.756 115.700 -0.045 0.000 2.524 106 S HA 0.496 4.966 4.470 -0.001 0.000 0.216 106 S C 0.743 175.304 174.600 -0.065 0.000 0.987 106 S CA 1.223 59.403 58.200 -0.035 0.000 0.909 106 S CB 0.433 63.623 63.200 -0.016 0.000 0.781 106 S HN 0.499 nan 8.310 nan 0.000 0.521 107 K N 0.642 120.971 120.400 -0.119 0.000 2.502 107 K HA 0.516 4.835 4.320 -0.001 0.000 0.257 107 K C -2.007 174.473 176.600 -0.201 0.000 0.938 107 K CA -0.579 55.622 56.287 -0.144 0.000 0.819 107 K CB 2.148 34.560 32.500 -0.146 0.000 1.333 107 K HN 0.226 nan 8.250 nan 0.000 0.434 108 L N 2.823 123.923 121.223 -0.205 0.000 2.342 108 L HA 0.447 4.787 4.340 -0.001 0.000 0.276 108 L C -0.962 175.723 176.870 -0.308 0.000 0.997 108 L CA -0.736 53.940 54.840 -0.272 0.000 0.838 108 L CB 1.426 43.322 42.059 -0.271 0.000 1.224 108 L HN 0.394 nan 8.230 nan 0.000 0.416 109 V N 3.008 122.705 119.914 -0.363 0.000 2.769 109 V HA 0.715 4.835 4.120 -0.001 0.000 0.312 109 V C -1.176 174.650 176.094 -0.447 0.000 1.061 109 V CA -0.895 61.114 62.300 -0.484 0.000 0.931 109 V CB 1.942 33.362 31.823 -0.671 0.000 1.010 109 V HN 0.697 nan 8.190 nan 0.000 0.433 110 L N 4.535 125.449 121.223 -0.516 0.000 2.305 110 L HA 0.727 5.067 4.340 -0.001 0.000 0.284 110 L C -0.489 176.150 176.870 -0.385 0.000 1.013 110 L CA -0.260 54.331 54.840 -0.414 0.000 0.819 110 L CB 1.642 43.389 42.059 -0.521 0.000 1.227 110 L HN 0.657 nan 8.230 nan 0.000 0.417 111 V N 5.460 125.253 119.914 -0.203 0.000 2.333 111 V HA 0.494 4.614 4.120 -0.001 0.000 0.274 111 V C -0.676 175.417 176.094 -0.002 0.000 1.028 111 V CA -0.488 61.750 62.300 -0.104 0.000 0.851 111 V CB 0.594 32.439 31.823 0.037 0.000 1.000 111 V HN 0.919 nan 8.190 nan 0.000 0.456 112 D N 2.982 123.369 120.400 -0.021 0.000 10.873 112 D HA -0.156 4.483 4.640 -0.001 0.000 0.355 112 D C 0.644 176.889 176.300 -0.091 0.000 3.125 112 D CA 1.369 55.381 54.000 0.019 0.000 2.637 112 D CB -0.099 40.803 40.800 0.171 0.000 1.188 112 D HN 0.907 nan 8.370 nan 0.000 0.939 113 T N -1.246 113.250 114.554 -0.097 0.000 3.144 113 T HA 0.553 4.903 4.350 -0.001 0.000 0.290 113 T C 0.890 175.549 174.700 -0.068 0.000 0.966 113 T CA 0.934 62.981 62.100 -0.089 0.000 0.907 113 T CB 0.370 69.193 68.868 -0.075 0.000 1.152 113 T HN 1.677 nan 8.240 nan 0.000 0.532 114 G N 1.010 109.729 108.800 -0.135 0.000 2.741 114 G HA2 0.187 4.147 3.960 -0.001 0.000 0.222 114 G HA3 0.187 4.147 3.960 -0.001 0.000 0.222 114 G C 0.616 175.425 174.900 -0.152 0.000 1.364 114 G CA -0.430 44.587 45.100 -0.138 0.000 0.866 114 G HN 1.185 nan 8.290 nan 0.000 0.555 115 A N -0.606 122.135 122.820 -0.131 0.000 2.348 115 A HA 0.809 5.129 4.320 -0.001 0.000 0.224 115 A C 2.113 179.619 177.584 -0.130 0.000 1.227 115 A CA 1.845 53.770 52.037 -0.186 0.000 0.885 115 A CB -0.743 18.152 19.000 -0.175 0.000 0.933 115 A HN 2.902 nan 8.150 nan 0.000 0.506 116 A N -1.200 121.579 122.820 -0.068 0.000 5.308 116 A HA -0.179 4.141 4.320 -0.001 0.000 0.321 116 A C 1.947 179.508 177.584 -0.038 0.000 1.849 116 A CA 1.795 53.805 52.037 -0.044 0.000 0.713 116 A CB -1.783 17.188 19.000 -0.048 0.000 1.360 116 A HN 1.589 nan 8.150 nan 0.000 0.384 117 G N -2.530 106.246 108.800 -0.040 0.000 2.833 117 G HA2 0.393 4.352 3.960 -0.001 0.000 0.210 117 G HA3 0.393 4.352 3.960 -0.001 0.000 0.210 117 G C 0.978 175.870 174.900 -0.013 0.000 1.139 117 G CA 0.988 46.078 45.100 -0.016 0.000 0.771 117 G HN 0.774 nan 8.290 nan 0.000 0.535 118 L N -0.032 121.143 121.223 -0.081 0.000 2.468 118 L HA 0.007 4.346 4.340 -0.001 0.000 0.225 118 L C 1.482 178.360 176.870 0.013 0.000 1.139 118 L CA 1.271 56.032 54.840 -0.131 0.000 0.792 118 L CB -0.777 41.077 42.059 -0.342 0.000 0.916 118 L HN 0.325 nan 8.230 nan 0.000 0.446 119 F N -1.251 118.662 119.950 -0.061 0.000 2.791 119 F HA 0.472 4.999 4.527 -0.001 0.000 0.316 119 F C 1.121 176.905 175.800 -0.027 0.000 1.134 119 F CA -0.217 57.754 58.000 -0.049 0.000 1.222 119 F CB 0.710 39.675 39.000 -0.057 0.000 1.034 119 F HN 0.129 nan 8.300 nan 0.000 0.516 120 G N 1.905 110.797 108.800 0.155 0.000 2.619 120 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.686 120 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.686 120 G C -2.140 172.793 174.900 0.056 0.000 1.256 120 G CA -0.816 44.331 45.100 0.078 0.000 0.826 120 G HN -0.001 nan 8.290 nan 0.000 0.619 121 P HA -0.085 nan 4.420 nan 0.000 0.231 121 P C 1.551 178.860 177.300 0.016 0.000 1.158 121 P CA 2.016 65.128 63.100 0.020 0.000 0.763 121 P CB -0.168 31.539 31.700 0.013 0.000 0.805 122 T N -3.962 110.605 114.554 0.021 0.000 3.129 122 T HA 0.203 4.553 4.350 -0.001 0.000 0.251 122 T C 0.942 175.652 174.700 0.017 0.000 1.117 122 T CA -0.007 62.101 62.100 0.014 0.000 1.034 122 T CB -0.299 68.575 68.868 0.011 0.000 0.968 122 T HN -0.004 nan 8.240 nan 0.000 0.526 123 L N -0.912 120.329 121.223 0.029 0.000 2.426 123 L HA 0.712 5.052 4.340 -0.001 0.000 0.260 123 L C 1.589 178.464 176.870 0.007 0.000 1.233 123 L CA -0.850 54.005 54.840 0.025 0.000 1.267 123 L CB -0.047 42.050 42.059 0.063 0.000 1.814 123 L HN 0.196 nan 8.230 nan 0.000 0.561 124 G N 0.033 108.832 108.800 -0.003 0.000 2.160 124 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.251 124 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.251 124 G C 0.701 175.592 174.900 -0.014 0.000 1.008 124 G CA 0.525 45.618 45.100 -0.012 0.000 0.724 124 G HN 0.602 nan 8.290 nan 0.000 0.514 125 R N -0.823 119.665 120.500 -0.019 0.000 2.334 125 R HA 0.384 4.723 4.340 -0.001 0.000 0.216 125 R C 2.448 178.740 176.300 -0.014 0.000 0.905 125 R CA 0.297 56.385 56.100 -0.021 0.000 1.064 125 R CB 0.074 30.354 30.300 -0.034 0.000 1.046 125 R HN 0.467 nan 8.270 nan 0.000 0.508 126 L N 1.076 122.294 121.223 -0.008 0.000 2.042 126 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 126 L C 2.350 179.248 176.870 0.046 0.000 1.076 126 L CA 1.721 56.570 54.840 0.016 0.000 0.749 126 L CB -0.291 41.780 42.059 0.019 0.000 0.893 126 L HN 0.199 nan 8.230 nan 0.000 0.432 127 A N -0.075 122.766 122.820 0.035 0.000 1.841 127 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 127 A C 2.480 180.062 177.584 -0.002 0.000 1.199 127 A CA 2.193 54.234 52.037 0.007 0.000 0.621 127 A CB -1.344 17.626 19.000 -0.051 0.000 0.835 127 A HN 0.593 nan 8.150 nan 0.000 0.445 128 A N -0.119 122.695 122.820 -0.009 0.000 1.917 128 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 128 A C 1.962 179.550 177.584 0.006 0.000 1.182 128 A CA 1.968 54.000 52.037 -0.008 0.000 0.633 128 A CB -0.756 18.239 19.000 -0.007 0.000 0.819 128 A HN 0.599 nan 8.150 nan 0.000 0.448 129 N N -0.368 118.346 118.700 0.023 0.000 2.244 129 N HA -0.096 4.643 4.740 -0.001 0.000 0.183 129 N C 1.717 177.243 175.510 0.027 0.000 1.016 129 N CA 1.258 54.341 53.050 0.055 0.000 0.866 129 N CB -0.401 38.132 38.487 0.076 0.000 0.980 129 N HN 0.600 nan 8.380 nan 0.000 0.430 130 L N 1.462 122.711 121.223 0.043 0.000 2.046 130 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 130 L C 2.023 178.908 176.870 0.025 0.000 1.077 130 L CA 1.495 56.377 54.840 0.069 0.000 0.747 130 L CB -0.069 42.063 42.059 0.120 0.000 0.896 130 L HN 0.025 nan 8.230 nan 0.000 0.432 131 K N -0.208 120.188 120.400 -0.006 0.000 2.057 131 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 131 K C 2.117 178.652 176.600 -0.107 0.000 1.050 131 K CA 1.200 57.464 56.287 -0.038 0.000 0.935 131 K CB -0.319 32.161 32.500 -0.032 0.000 0.715 131 K HN 0.447 nan 8.250 nan 0.000 0.439 132 A N 1.570 124.321 122.820 -0.115 0.000 1.972 132 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 132 A C 2.233 179.497 177.584 -0.534 0.000 1.169 132 A CA 1.746 53.682 52.037 -0.167 0.000 0.635 132 A CB -0.587 18.409 19.000 -0.006 0.000 0.810 132 A HN 0.328 nan 8.150 nan 0.000 0.446 133 A N -1.594 120.832 122.820 -0.656 0.000 2.239 133 A HA 0.386 4.706 4.320 -0.001 0.000 0.209 133 A C 1.745 179.015 177.584 -0.524 0.000 1.171 133 A CA 1.209 52.705 52.037 -0.902 0.000 0.768 133 A CB -1.137 17.641 19.000 -0.371 0.000 0.790 133 A HN 1.931 nan 8.150 nan 0.000 0.478 134 G N -2.734 105.834 108.800 -0.387 0.000 2.136 134 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 134 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 134 G C -0.172 174.453 174.900 -0.459 0.000 0.989 134 G CA 0.519 45.387 45.100 -0.386 0.000 0.682 134 G HN 0.455 nan 8.290 nan 0.000 0.522 135 Y N -0.662 119.585 120.300 -0.090 0.000 2.598 135 Y HA 0.735 5.284 4.550 -0.001 0.000 0.340 135 Y C 0.495 176.373 175.900 -0.037 0.000 1.038 135 Y CA -0.939 57.132 58.100 -0.048 0.000 1.100 135 Y CB 1.467 39.908 38.460 -0.031 0.000 1.281 135 Y HN 0.143 nan 8.280 nan 0.000 0.488 136 Q N 1.894 121.800 119.800 0.177 0.000 2.337 136 Q HA 0.299 4.638 4.340 -0.001 0.000 0.266 136 Q C -2.035 174.012 176.000 0.079 0.000 1.023 136 Q CA -2.127 53.722 55.803 0.076 0.000 0.829 136 Q CB 2.349 31.111 28.738 0.040 0.000 1.306 136 Q HN 0.305 nan 8.270 nan 0.000 0.449 137 P HA -0.234 nan 4.420 nan 0.000 0.216 137 P C 0.078 177.422 177.300 0.074 0.000 1.154 137 P CA 1.494 64.564 63.100 -0.049 0.000 0.865 137 P CB 0.361 31.823 31.700 -0.398 0.000 0.789 138 E N -0.966 119.246 120.200 0.020 0.000 2.472 138 E HA -0.153 4.197 4.350 -0.001 0.000 0.200 138 E C 1.776 178.415 176.600 0.065 0.000 1.046 138 E CA 0.756 57.183 56.400 0.044 0.000 0.871 138 E CB -0.564 29.144 29.700 0.014 0.000 0.806 138 E HN 0.468 nan 8.360 nan 0.000 0.533 139 Q N -0.210 119.635 119.800 0.076 0.000 2.408 139 Q HA 0.089 4.428 4.340 -0.001 0.000 0.205 139 Q C -0.105 175.906 176.000 0.018 0.000 0.919 139 Q CA -0.041 55.794 55.803 0.054 0.000 0.932 139 Q CB 0.775 29.561 28.738 0.081 0.000 1.058 139 Q HN 0.084 nan 8.270 nan 0.000 0.517 140 V N 2.660 122.606 119.914 0.054 0.000 2.529 140 V HA -0.078 4.042 4.120 -0.001 0.000 0.292 140 V C 0.614 176.681 176.094 -0.046 0.000 1.028 140 V CA 0.473 62.754 62.300 -0.031 0.000 1.074 140 V CB 0.867 32.688 31.823 -0.004 0.000 0.958 140 V HN 0.232 nan 8.190 nan 0.000 0.481 141 D N 2.941 123.272 120.400 -0.116 0.000 2.197 141 D HA 0.081 4.721 4.640 -0.001 0.000 0.212 141 D C 0.622 176.844 176.300 -0.129 0.000 0.963 141 D CA 0.935 54.879 54.000 -0.095 0.000 0.864 141 D CB 0.667 41.408 40.800 -0.099 0.000 1.009 141 D HN 0.707 nan 8.370 nan 0.000 0.479 142 E N -0.274 119.772 120.200 -0.256 0.000 2.367 142 E HA 0.565 4.915 4.350 -0.001 0.000 0.273 142 E C -0.744 175.524 176.600 -0.553 0.000 0.903 142 E CA -0.556 55.648 56.400 -0.328 0.000 0.764 142 E CB 3.059 32.577 29.700 -0.304 0.000 1.252 142 E HN -0.116 nan 8.360 nan 0.000 0.446 143 I N 2.520 122.812 120.570 -0.464 0.000 2.439 143 I HA 0.287 4.457 4.170 -0.001 0.000 0.285 143 I C -1.371 174.603 176.117 -0.238 0.000 1.021 143 I CA -0.866 60.147 61.300 -0.478 0.000 1.091 143 I CB 0.752 38.489 38.000 -0.439 0.000 1.242 143 I HN 0.360 nan 8.210 nan 0.000 0.439 144 Y N 6.245 126.341 120.300 -0.340 0.000 2.328 144 Y HA 0.471 5.021 4.550 -0.001 0.000 0.337 144 Y C 0.089 175.802 175.900 -0.313 0.000 1.008 144 Y CA -1.467 56.347 58.100 -0.477 0.000 1.129 144 Y CB 1.013 38.745 38.460 -1.214 0.000 1.185 144 Y HN 0.237 nan 8.280 nan 0.000 0.476 145 I N 3.541 124.217 120.570 0.177 0.000 2.339 145 I HA 0.138 4.307 4.170 -0.001 0.000 0.290 145 I C 1.379 177.758 176.117 0.436 0.000 0.994 145 I CA -0.555 60.880 61.300 0.224 0.000 1.191 145 I CB 1.217 39.301 38.000 0.140 0.000 1.343 145 I HN 0.739 nan 8.210 nan 0.000 0.458 146 T N 2.636 117.423 114.554 0.388 0.000 2.821 146 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 146 T C 0.582 175.326 174.700 0.073 0.000 1.046 146 T CA 1.239 63.463 62.100 0.206 0.000 1.139 146 T CB -0.140 68.788 68.868 0.100 0.000 0.871 146 T HN 0.736 nan 8.240 nan 0.000 0.454 147 H N -1.347 117.650 119.070 -0.122 0.000 2.987 147 H HA 0.376 4.932 4.556 -0.001 0.000 0.316 147 H C -1.060 174.175 175.328 -0.156 0.000 1.380 147 H CA -1.539 54.448 56.048 -0.101 0.000 1.160 147 H CB 0.492 30.199 29.762 -0.093 0.000 1.865 147 H HN 0.101 nan 8.280 nan 0.000 0.521 148 M N 1.474 120.883 119.600 -0.319 0.000 2.854 148 M HA 0.185 4.665 4.480 -0.001 0.000 0.251 148 M C -0.103 175.720 176.300 -0.795 0.000 1.301 148 M CA 0.086 55.058 55.300 -0.545 0.000 1.059 148 M CB -0.629 31.722 32.600 -0.415 0.000 1.419 148 M HN 0.386 nan 8.290 nan 0.000 0.467 149 H N 1.412 119.987 119.070 -0.824 0.000 2.615 149 H HA 0.084 4.640 4.556 -0.001 0.000 0.363 149 H C -1.273 173.687 175.328 -0.614 0.000 1.148 149 H CA -1.761 53.872 56.048 -0.691 0.000 1.401 149 H CB 0.927 30.555 29.762 -0.224 0.000 1.461 149 H HN 0.094 nan 8.280 nan 0.000 0.588 150 P HA -0.228 nan 4.420 nan 0.000 0.217 150 P C 0.705 177.597 177.300 -0.680 0.000 1.148 150 P CA 1.508 64.117 63.100 -0.818 0.000 0.828 150 P CB 0.174 31.114 31.700 -1.267 0.000 0.783 151 D N -1.957 118.111 120.400 -0.554 0.000 2.352 151 D HA -0.136 4.503 4.640 -0.001 0.000 0.232 151 D C 1.207 177.233 176.300 -0.456 0.000 1.055 151 D CA 0.564 54.369 54.000 -0.325 0.000 0.891 151 D CB -0.700 40.161 40.800 0.102 0.000 0.897 151 D HN 0.386 nan 8.370 nan 0.000 0.529 152 H N -0.490 118.446 119.070 -0.224 0.000 2.926 152 H HA 0.089 4.645 4.556 -0.001 0.000 0.249 152 H C 1.924 177.137 175.328 -0.192 0.000 0.963 152 H CA 0.786 56.722 56.048 -0.186 0.000 1.158 152 H CB 1.343 30.937 29.762 -0.281 0.000 1.445 152 H HN 0.157 nan 8.280 nan 0.000 0.452 153 V N -2.115 117.714 119.914 -0.142 0.000 3.635 153 V HA 0.383 4.502 4.120 -0.001 0.000 0.266 153 V C 2.255 178.270 176.094 -0.132 0.000 1.316 153 V CA 0.841 63.055 62.300 -0.142 0.000 1.060 153 V CB -0.057 31.662 31.823 -0.172 0.000 0.820 153 V HN 0.240 nan 8.190 nan 0.000 0.447 154 G N 2.064 110.752 108.800 -0.186 0.000 2.529 154 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 154 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 154 G C 1.506 176.369 174.900 -0.061 0.000 1.177 154 G CA 1.160 46.165 45.100 -0.158 0.000 0.773 154 G HN 0.825 nan 8.290 nan 0.000 0.573 155 G N 0.229 109.007 108.800 -0.036 0.000 2.615 155 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.213 155 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.213 155 G C 1.612 176.617 174.900 0.175 0.000 1.135 155 G CA 0.331 45.466 45.100 0.058 0.000 0.772 155 G HN 0.451 nan 8.290 nan 0.000 0.542 156 L N -0.517 120.779 121.223 0.122 0.000 2.201 156 L HA 0.103 4.443 4.340 -0.001 0.000 0.212 156 L C 1.034 178.106 176.870 0.337 0.000 1.105 156 L CA 0.513 55.490 54.840 0.227 0.000 0.775 156 L CB -0.180 41.930 42.059 0.085 0.000 0.913 156 L HN 0.211 nan 8.230 nan 0.000 0.440 157 M N -0.678 119.024 119.600 0.170 0.000 2.456 157 M HA 0.346 4.826 4.480 -0.001 0.000 0.324 157 M C -0.826 175.487 176.300 0.021 0.000 1.124 157 M CA -0.483 54.875 55.300 0.096 0.000 0.959 157 M CB 2.185 34.818 32.600 0.055 0.000 1.692 157 M HN -0.397 nan 8.290 nan 0.000 0.444 158 V N 2.404 122.309 119.914 -0.016 0.000 2.349 158 V HA 0.622 4.742 4.120 -0.001 0.000 0.284 158 V C 0.848 176.918 176.094 -0.040 0.000 1.014 158 V CA 0.468 62.741 62.300 -0.044 0.000 0.826 158 V CB 0.703 32.477 31.823 -0.082 0.000 1.009 158 V HN 1.151 nan 8.190 nan 0.000 0.431 159 G N 4.538 113.318 108.800 -0.032 0.000 2.596 159 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.304 159 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.304 159 G C 0.838 175.720 174.900 -0.030 0.000 1.189 159 G CA 0.839 45.921 45.100 -0.030 0.000 0.986 159 G HN 0.710 nan 8.290 nan 0.000 0.548 160 E N 0.635 120.815 120.200 -0.034 0.000 2.481 160 E HA 0.118 4.467 4.350 -0.001 0.000 0.198 160 E C 0.296 176.864 176.600 -0.054 0.000 1.027 160 E CA 0.032 56.409 56.400 -0.038 0.000 0.900 160 E CB -0.011 29.669 29.700 -0.034 0.000 0.993 160 E HN 0.490 nan 8.360 nan 0.000 0.482 161 Q N 0.727 120.493 119.800 -0.057 0.000 2.214 161 Q HA 0.302 4.642 4.340 -0.001 0.000 0.251 161 Q C 0.012 175.962 176.000 -0.083 0.000 0.936 161 Q CA -0.500 55.258 55.803 -0.075 0.000 0.894 161 Q CB 1.739 30.435 28.738 -0.069 0.000 1.252 161 Q HN 0.218 nan 8.270 nan 0.000 0.448 162 L N 1.415 122.559 121.223 -0.130 0.000 2.455 162 L HA 0.032 4.372 4.340 -0.001 0.000 0.272 162 L C 1.275 178.131 176.870 -0.024 0.000 1.174 162 L CA -0.112 54.647 54.840 -0.135 0.000 0.869 162 L CB 0.317 42.204 42.059 -0.288 0.000 1.130 162 L HN 0.794 nan 8.230 nan 0.000 0.474 163 A N 4.088 126.945 122.820 0.063 0.000 1.970 163 A HA 0.027 4.347 4.320 -0.001 0.000 0.216 163 A C 0.809 178.118 177.584 -0.457 0.000 1.170 163 A CA 0.924 52.829 52.037 -0.220 0.000 0.645 163 A CB -0.072 18.767 19.000 -0.269 0.000 0.816 163 A HN 0.582 nan 8.150 nan 0.000 0.447 164 F N 0.198 120.237 119.950 0.148 0.000 2.371 164 F HA 0.310 4.836 4.527 -0.001 0.000 0.343 164 F C -1.459 174.432 175.800 0.152 0.000 1.150 164 F CA -2.086 55.980 58.000 0.111 0.000 1.220 164 F CB 1.250 40.291 39.000 0.069 0.000 1.475 164 F HN 0.096 nan 8.300 nan 0.000 0.521 165 P HA -0.181 nan 4.420 nan 0.000 0.218 165 P C 0.197 177.562 177.300 0.109 0.000 1.146 165 P CA 1.572 64.727 63.100 0.090 0.000 0.813 165 P CB 0.286 31.997 31.700 0.017 0.000 0.778 166 N N -0.914 117.861 118.700 0.125 0.000 2.203 166 N HA 0.269 5.009 4.740 -0.001 0.000 0.207 166 N C 0.213 175.785 175.510 0.103 0.000 1.130 166 N CA -0.333 52.773 53.050 0.094 0.000 0.861 166 N CB 0.362 38.887 38.487 0.063 0.000 1.005 166 N HN 0.123 nan 8.380 nan 0.000 0.507 167 A N 0.448 123.363 122.820 0.158 0.000 2.312 167 A HA 0.602 4.921 4.320 -0.001 0.000 0.328 167 A C -0.179 177.480 177.584 0.124 0.000 1.158 167 A CA -0.451 51.647 52.037 0.102 0.000 0.821 167 A CB 0.905 19.939 19.000 0.057 0.000 1.170 167 A HN -0.014 nan 8.150 nan 0.000 0.490 168 V N 2.257 122.204 119.914 0.054 0.000 2.481 168 V HA 0.381 4.500 4.120 -0.001 0.000 0.286 168 V C -0.030 176.081 176.094 0.028 0.000 1.042 168 V CA -0.369 61.979 62.300 0.080 0.000 0.928 168 V CB 1.470 33.330 31.823 0.063 0.000 0.986 168 V HN 0.639 nan 8.190 nan 0.000 0.462 169 V N 6.195 126.146 119.914 0.063 0.000 2.532 169 V HA 0.611 4.731 4.120 -0.001 0.000 0.295 169 V C 0.062 176.235 176.094 0.132 0.000 1.041 169 V CA -0.734 61.592 62.300 0.043 0.000 0.926 169 V CB 1.738 33.541 31.823 -0.033 0.000 0.992 169 V HN 0.832 nan 8.190 nan 0.000 0.457 170 R N 2.461 123.072 120.500 0.184 0.000 2.744 170 R HA 0.907 5.246 4.340 -0.001 0.000 0.279 170 R C -0.859 175.589 176.300 0.247 0.000 0.977 170 R CA -0.614 55.580 56.100 0.156 0.000 0.906 170 R CB 2.452 32.974 30.300 0.370 0.000 1.197 170 R HN 0.842 nan 8.270 nan 0.000 0.463 171 A N 1.178 123.942 122.820 -0.094 0.000 2.586 171 A HA 0.339 4.659 4.320 -0.001 0.000 0.290 171 A C -1.793 175.192 177.584 -0.998 0.000 1.086 171 A CA -0.819 51.126 52.037 -0.153 0.000 0.665 171 A CB 1.731 20.857 19.000 0.210 0.000 1.279 171 A HN 0.702 nan 8.150 nan 0.000 0.423 172 D N -0.311 119.675 120.400 -0.689 0.000 2.350 172 D HA 0.364 5.003 4.640 -0.001 0.000 0.249 172 D C 1.130 177.266 176.300 -0.274 0.000 1.119 172 D CA 0.043 53.661 54.000 -0.636 0.000 0.886 172 D CB 1.320 42.057 40.800 -0.105 0.000 1.195 172 D HN 0.501 nan 8.370 nan 0.000 0.437 173 Q N 3.113 122.778 119.800 -0.224 0.000 2.112 173 Q HA -0.236 4.103 4.340 -0.001 0.000 0.206 173 Q C 1.358 177.358 176.000 -0.000 0.000 0.987 173 Q CA 1.856 57.627 55.803 -0.055 0.000 0.858 173 Q CB 0.077 28.793 28.738 -0.037 0.000 0.905 173 Q HN 0.522 nan 8.270 nan 0.000 0.420 174 K N -0.298 120.076 120.400 -0.043 0.000 2.152 174 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 174 K C 2.034 178.624 176.600 -0.018 0.000 1.048 174 K CA 1.389 57.643 56.287 -0.055 0.000 0.933 174 K CB -0.075 32.323 32.500 -0.171 0.000 0.721 174 K HN 0.219 nan 8.250 nan 0.000 0.447 175 E N 0.805 121.005 120.200 -0.000 0.000 2.047 175 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 175 E C 1.747 178.503 176.600 0.259 0.000 0.987 175 E CA 1.462 57.949 56.400 0.146 0.000 0.799 175 E CB -0.118 29.691 29.700 0.181 0.000 0.752 175 E HN 0.284 nan 8.360 nan 0.000 0.449 176 A N 0.918 123.862 122.820 0.206 0.000 1.858 176 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 176 A C 1.939 179.620 177.584 0.163 0.000 1.190 176 A CA 1.919 54.080 52.037 0.206 0.000 0.617 176 A CB -0.868 18.299 19.000 0.279 0.000 0.827 176 A HN 0.279 nan 8.150 nan 0.000 0.443 177 D N -1.194 119.283 120.400 0.127 0.000 2.158 177 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 177 D C 1.588 177.940 176.300 0.086 0.000 0.995 177 D CA 1.423 55.477 54.000 0.091 0.000 0.846 177 D CB -0.369 40.472 40.800 0.068 0.000 0.941 177 D HN 0.517 nan 8.370 nan 0.000 0.456 178 F N -0.539 119.373 119.950 -0.064 0.000 2.094 178 F HA -0.073 4.454 4.527 -0.001 0.000 0.291 178 F C 2.034 177.777 175.800 -0.095 0.000 1.109 178 F CA 1.247 59.142 58.000 -0.176 0.000 1.221 178 F CB -0.472 38.268 39.000 -0.433 0.000 1.014 178 F HN -0.075 nan 8.300 nan 0.000 0.473 179 W N 0.527 121.980 121.300 0.255 0.000 2.436 179 W HA 0.010 4.669 4.660 -0.001 0.000 0.284 179 W C 1.757 178.362 176.519 0.143 0.000 1.225 179 W CA 0.526 57.934 57.345 0.106 0.000 1.271 179 W CB -0.384 29.129 29.460 0.087 0.000 1.114 179 W HN -0.050 nan 8.180 nan 0.000 0.559 180 L N 0.616 121.999 121.223 0.266 0.000 2.612 180 L HA 0.110 4.449 4.340 -0.001 0.000 0.230 180 L C 1.254 178.178 176.870 0.089 0.000 1.140 180 L CA 0.028 54.960 54.840 0.153 0.000 0.896 180 L CB -0.737 41.362 42.059 0.068 0.000 1.065 180 L HN -0.213 nan 8.230 nan 0.000 0.447 181 S N -0.073 115.661 115.700 0.057 0.000 2.416 181 S HA 0.050 4.519 4.470 -0.001 0.000 0.287 181 S C 0.987 175.535 174.600 -0.087 0.000 1.139 181 S CA -0.577 57.602 58.200 -0.035 0.000 1.058 181 S CB 1.359 64.498 63.200 -0.103 0.000 0.967 181 S HN 0.277 nan 8.310 nan 0.000 0.495 182 Q N 4.357 124.119 119.800 -0.063 0.000 2.197 182 Q HA -0.106 4.234 4.340 -0.001 0.000 0.207 182 Q C 1.658 177.565 176.000 -0.155 0.000 0.984 182 Q CA 2.523 58.275 55.803 -0.085 0.000 0.869 182 Q CB -0.870 27.837 28.738 -0.051 0.000 0.906 182 Q HN 0.861 nan 8.270 nan 0.000 0.426 183 T N 0.794 115.254 114.554 -0.155 0.000 2.614 183 T HA -0.115 4.235 4.350 -0.001 0.000 0.263 183 T C 1.417 175.939 174.700 -0.297 0.000 1.055 183 T CA 1.367 63.360 62.100 -0.178 0.000 1.162 183 T CB -0.387 68.401 68.868 -0.135 0.000 0.863 183 T HN 0.412 nan 8.240 nan 0.000 0.414 184 N N 1.486 119.945 118.700 -0.402 0.000 2.184 184 N HA -0.105 4.635 4.740 -0.001 0.000 0.190 184 N C 1.740 176.564 175.510 -1.143 0.000 1.011 184 N CA 0.781 53.419 53.050 -0.685 0.000 0.867 184 N CB -0.588 37.445 38.487 -0.755 0.000 0.993 184 N HN 0.246 nan 8.380 nan 0.000 0.433 185 L N 1.669 122.269 121.223 -1.039 0.000 2.056 185 L HA -0.054 4.285 4.340 -0.001 0.000 0.207 185 L C 0.164 176.772 176.870 -0.436 0.000 1.078 185 L CA 1.803 56.129 54.840 -0.858 0.000 0.749 185 L CB -0.645 41.200 42.059 -0.356 0.000 0.901 185 L HN -0.094 nan 8.230 nan 0.000 0.433 186 D N 0.319 120.530 120.400 -0.314 0.000 2.663 186 D HA 0.034 4.674 4.640 -0.001 0.000 0.243 186 D C 1.097 177.286 176.300 -0.185 0.000 1.218 186 D CA 0.413 54.299 54.000 -0.190 0.000 0.846 186 D CB -0.096 40.622 40.800 -0.138 0.000 1.014 186 D HN 0.476 nan 8.370 nan 0.000 0.476 187 K N -0.453 119.808 120.400 -0.233 0.000 2.618 187 K HA 0.240 4.559 4.320 -0.001 0.000 0.205 187 K C -0.546 175.975 176.600 -0.131 0.000 1.445 187 K CA -0.158 56.028 56.287 -0.168 0.000 1.034 187 K CB 0.912 33.303 32.500 -0.181 0.000 1.209 187 K HN -0.016 nan 8.250 nan 0.000 0.627 188 A N 2.110 124.843 122.820 -0.145 0.000 2.838 188 A HA 0.400 4.719 4.320 -0.001 0.000 0.337 188 A C -2.226 175.352 177.584 -0.010 0.000 1.383 188 A CA -1.369 50.647 52.037 -0.036 0.000 0.985 188 A CB 0.502 19.527 19.000 0.041 0.000 1.157 188 A HN 0.086 nan 8.150 nan 0.000 0.497 189 P HA -0.175 nan 4.420 nan 0.000 0.220 189 P C 0.335 177.645 177.300 0.016 0.000 1.144 189 P CA 0.891 63.990 63.100 -0.002 0.000 0.800 189 P CB 0.103 31.800 31.700 -0.004 0.000 0.772 190 D N 1.185 121.603 120.400 0.029 0.000 2.389 190 D HA -0.099 4.541 4.640 -0.001 0.000 0.278 190 D C -0.054 176.278 176.300 0.055 0.000 1.398 190 D CA 0.412 54.435 54.000 0.038 0.000 1.090 190 D CB -0.724 40.101 40.800 0.041 0.000 1.108 190 D HN 0.079 nan 8.370 nan 0.000 0.532 191 D N 3.216 123.642 120.400 0.044 0.000 2.586 191 D HA -0.145 4.494 4.640 -0.001 0.000 0.234 191 D C 0.173 176.518 176.300 0.074 0.000 1.132 191 D CA 0.746 54.778 54.000 0.053 0.000 0.860 191 D CB 0.305 41.128 40.800 0.038 0.000 1.159 191 D HN 0.555 nan 8.370 nan 0.000 0.490 192 E N 1.685 121.944 120.200 0.100 0.000 2.302 192 E HA -0.257 4.092 4.350 -0.001 0.000 0.186 192 E C -0.360 176.336 176.600 0.159 0.000 1.444 192 E CA 0.773 57.254 56.400 0.135 0.000 0.671 192 E CB -1.092 28.675 29.700 0.111 0.000 1.122 192 E HN 0.372 nan 8.360 nan 0.000 0.366 193 S N 0.632 116.448 115.700 0.194 0.000 2.227 193 S HA 0.108 4.578 4.470 -0.001 0.000 0.267 193 S C 0.928 175.736 174.600 0.345 0.000 0.987 193 S CA 0.234 58.535 58.200 0.168 0.000 1.448 193 S CB 0.175 63.425 63.200 0.085 0.000 1.118 193 S HN 0.277 nan 8.310 nan 0.000 0.555 194 K N 1.228 121.814 120.400 0.310 0.000 2.296 194 K HA 0.173 4.493 4.320 -0.001 0.000 0.200 194 K C 2.071 178.896 176.600 0.375 0.000 1.048 194 K CA 0.872 57.376 56.287 0.360 0.000 0.966 194 K CB -0.342 32.258 32.500 0.168 0.000 0.754 194 K HN 0.424 nan 8.250 nan 0.000 0.466 195 G N 1.188 110.176 108.800 0.313 0.000 2.446 195 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 195 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 195 G C 1.173 176.239 174.900 0.276 0.000 1.168 195 G CA 0.558 45.814 45.100 0.260 0.000 0.771 195 G HN 0.111 nan 8.290 nan 0.000 0.551 196 F N 0.377 120.371 119.950 0.074 0.000 2.126 196 F HA 0.043 4.570 4.527 -0.001 0.000 0.299 196 F C 2.414 178.171 175.800 -0.071 0.000 1.096 196 F CA 0.828 58.768 58.000 -0.099 0.000 1.255 196 F CB -0.679 38.228 39.000 -0.154 0.000 0.997 196 F HN 0.106 nan 8.300 nan 0.000 0.479 197 F N 0.248 120.440 119.950 0.403 0.000 2.134 197 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 197 F C 2.286 178.182 175.800 0.159 0.000 1.097 197 F CA 1.422 59.623 58.000 0.335 0.000 1.264 197 F CB -0.550 38.584 39.000 0.223 0.000 1.001 197 F HN -0.162 nan 8.300 nan 0.000 0.479 198 K N -0.157 120.415 120.400 0.286 0.000 2.103 198 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 198 K C 2.425 179.055 176.600 0.051 0.000 1.052 198 K CA 1.015 57.388 56.287 0.144 0.000 0.945 198 K CB -0.769 31.799 32.500 0.113 0.000 0.722 198 K HN 0.350 nan 8.250 nan 0.000 0.443 199 G N 1.528 110.323 108.800 -0.008 0.000 2.433 199 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 199 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 199 G C 1.652 176.467 174.900 -0.141 0.000 1.186 199 G CA 1.082 46.101 45.100 -0.135 0.000 0.779 199 G HN 0.346 nan 8.290 nan 0.000 0.543 200 A N 0.730 123.464 122.820 -0.143 0.000 1.865 200 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 200 A C 2.517 180.080 177.584 -0.035 0.000 1.191 200 A CA 2.124 54.086 52.037 -0.125 0.000 0.623 200 A CB -0.456 18.497 19.000 -0.079 0.000 0.826 200 A HN 0.393 nan 8.150 nan 0.000 0.444 201 M N -0.507 119.115 119.600 0.037 0.000 2.065 201 M HA -0.188 4.291 4.480 -0.001 0.000 0.259 201 M C 2.549 178.852 176.300 0.006 0.000 1.069 201 M CA 1.732 57.053 55.300 0.036 0.000 1.110 201 M CB -0.549 32.096 32.600 0.075 0.000 1.328 201 M HN 0.466 nan 8.290 nan 0.000 0.405 202 A N -0.822 122.000 122.820 0.003 0.000 1.972 202 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 202 A C 2.285 179.867 177.584 -0.003 0.000 1.169 202 A CA 2.238 54.272 52.037 -0.004 0.000 0.635 202 A CB -0.763 18.230 19.000 -0.011 0.000 0.810 202 A HN 0.496 nan 8.150 nan 0.000 0.446 203 S N -1.469 114.220 115.700 -0.019 0.000 2.395 203 S HA 0.058 4.528 4.470 -0.001 0.000 0.225 203 S C 1.661 176.297 174.600 0.060 0.000 1.027 203 S CA 1.149 59.349 58.200 0.000 0.000 0.965 203 S CB -0.208 62.949 63.200 -0.072 0.000 0.812 203 S HN 0.385 nan 8.310 nan 0.000 0.482 204 L N 1.514 122.734 121.223 -0.006 0.000 2.470 204 L HA 0.305 4.644 4.340 -0.001 0.000 0.219 204 L C 1.918 178.785 176.870 -0.006 0.000 1.071 204 L CA 0.256 55.077 54.840 -0.031 0.000 0.850 204 L CB -0.273 41.638 42.059 -0.247 0.000 1.040 204 L HN 0.178 nan 8.230 nan 0.000 0.475 205 N N 0.186 118.876 118.700 -0.018 0.000 2.289 205 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 205 N C -0.963 174.551 175.510 0.006 0.000 1.016 205 N CA 1.211 54.252 53.050 -0.014 0.000 0.872 205 N CB -1.141 37.339 38.487 -0.012 0.000 0.973 205 N HN 0.248 nan 8.380 nan 0.000 0.433 206 P HA -0.068 nan 4.420 nan 0.000 0.218 206 P C 1.013 178.228 177.300 -0.142 0.000 1.149 206 P CA 0.995 64.039 63.100 -0.094 0.000 0.817 206 P CB -0.073 31.534 31.700 -0.155 0.000 0.785 207 Y N -1.413 118.890 120.300 0.005 0.000 2.286 207 Y HA -0.110 4.440 4.550 -0.001 0.000 0.293 207 Y C 2.348 178.296 175.900 0.079 0.000 1.124 207 Y CA 0.705 58.835 58.100 0.050 0.000 1.178 207 Y CB -1.171 37.333 38.460 0.073 0.000 1.010 207 Y HN -0.269 nan 8.280 nan 0.000 0.536 208 V N 0.412 120.431 119.914 0.174 0.000 2.261 208 V HA -0.324 3.795 4.120 -0.001 0.000 0.246 208 V C 2.089 178.246 176.094 0.106 0.000 1.047 208 V CA 1.968 64.360 62.300 0.153 0.000 1.015 208 V CB -0.521 31.334 31.823 0.053 0.000 0.642 208 V HN 0.338 nan 8.190 nan 0.000 0.446 209 K N 0.104 120.535 120.400 0.051 0.000 2.281 209 K HA -0.119 4.201 4.320 -0.001 0.000 0.203 209 K C 1.786 178.399 176.600 0.022 0.000 1.046 209 K CA 1.403 57.706 56.287 0.025 0.000 0.938 209 K CB -0.261 32.237 32.500 -0.004 0.000 0.737 209 K HN 0.508 nan 8.250 nan 0.000 0.458 210 A N 0.041 122.876 122.820 0.025 0.000 2.308 210 A HA 0.272 4.592 4.320 -0.001 0.000 0.217 210 A C 1.155 178.777 177.584 0.064 0.000 1.216 210 A CA 0.496 52.545 52.037 0.020 0.000 0.864 210 A CB 0.009 18.992 19.000 -0.030 0.000 0.902 210 A HN 0.334 nan 8.150 nan 0.000 0.499 211 G N 0.086 108.945 108.800 0.097 0.000 2.198 211 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.260 211 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 211 G C 0.516 175.501 174.900 0.140 0.000 1.025 211 G CA 0.777 45.942 45.100 0.109 0.000 0.769 211 G HN 0.544 nan 8.290 nan 0.000 0.507 212 K N -0.986 119.537 120.400 0.206 0.000 2.440 212 K HA 0.338 4.657 4.320 -0.001 0.000 0.206 212 K C -0.175 176.623 176.600 0.331 0.000 1.025 212 K CA -0.446 55.996 56.287 0.258 0.000 1.135 212 K CB 0.565 33.274 32.500 0.347 0.000 0.856 212 K HN 0.282 nan 8.250 nan 0.000 0.502 213 F N 1.894 121.918 119.950 0.123 0.000 2.444 213 F HA 0.344 4.871 4.527 -0.001 0.000 0.342 213 F C -0.767 175.072 175.800 0.065 0.000 1.121 213 F CA -1.145 56.908 58.000 0.087 0.000 0.997 213 F CB 1.130 40.181 39.000 0.086 0.000 1.130 213 F HN -0.320 nan 8.300 nan 0.000 0.454 214 K N 8.976 129.027 120.400 -0.582 0.000 2.664 214 K HA 0.390 4.710 4.320 -0.001 0.000 0.234 214 K C -2.931 173.298 176.600 -0.620 0.000 0.980 214 K CA -2.010 54.006 56.287 -0.450 0.000 0.996 214 K CB 1.401 33.817 32.500 -0.140 0.000 1.190 214 K HN 0.315 nan 8.250 nan 0.000 0.479 215 P HA 0.190 nan 4.420 nan 0.000 0.275 215 P C -0.806 176.325 177.300 -0.281 0.000 1.266 215 P CA -0.272 62.438 63.100 -0.650 0.000 0.793 215 P CB 0.472 31.890 31.700 -0.470 0.000 1.074 216 F N -3.036 116.852 119.950 -0.104 0.000 2.675 216 F HA 0.709 5.235 4.527 -0.001 0.000 0.324 216 F C -0.794 174.994 175.800 -0.021 0.000 1.106 216 F CA -1.327 56.635 58.000 -0.063 0.000 0.970 216 F CB 0.686 39.645 39.000 -0.068 0.000 1.385 216 F HN 0.053 nan 8.300 nan 0.000 0.489 217 S N 0.982 116.847 115.700 0.275 0.000 2.733 217 S HA 0.659 5.128 4.470 -0.001 0.000 0.307 217 S C 0.196 174.925 174.600 0.215 0.000 1.127 217 S CA -0.290 58.021 58.200 0.184 0.000 1.097 217 S CB 0.602 63.858 63.200 0.093 0.000 1.003 217 S HN 1.560 nan 8.310 nan 0.000 0.477 218 G N 4.310 113.268 108.800 0.264 0.000 2.569 218 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.259 218 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.259 218 G C -0.654 174.293 174.900 0.078 0.000 1.263 218 G CA -0.765 44.427 45.100 0.153 0.000 0.928 218 G HN 0.654 nan 8.290 nan 0.000 0.572 219 N N 1.040 119.722 118.700 -0.029 0.000 2.412 219 N HA 0.437 5.177 4.740 -0.001 0.000 0.258 219 N C 0.313 175.750 175.510 -0.122 0.000 1.236 219 N CA 1.400 54.386 53.050 -0.106 0.000 0.882 219 N CB 1.093 39.522 38.487 -0.095 0.000 1.066 219 N HN 1.067 nan 8.380 nan 0.000 0.465 220 T N 0.385 114.801 114.554 -0.230 0.000 3.435 220 T HA 0.081 4.430 4.350 -0.001 0.000 0.344 220 T C -1.747 172.792 174.700 -0.268 0.000 1.211 220 T CA -0.939 61.026 62.100 -0.224 0.000 1.104 220 T CB 0.654 69.394 68.868 -0.213 0.000 1.196 220 T HN 0.231 nan 8.240 nan 0.000 0.471 221 D N 4.863 125.164 120.400 -0.166 0.000 2.417 221 D HA 0.292 4.932 4.640 -0.001 0.000 0.250 221 D C 0.863 177.072 176.300 -0.152 0.000 1.166 221 D CA 0.109 54.027 54.000 -0.138 0.000 0.881 221 D CB 1.098 41.852 40.800 -0.077 0.000 1.164 221 D HN 0.476 nan 8.370 nan 0.000 0.467 222 L N 1.270 122.390 121.223 -0.171 0.000 2.884 222 L HA 0.321 4.660 4.340 -0.001 0.000 0.199 222 L C 0.868 177.724 176.870 -0.022 0.000 1.828 222 L CA -1.074 53.676 54.840 -0.150 0.000 2.124 222 L CB -0.458 41.388 42.059 -0.357 0.000 2.736 222 L HN 0.180 nan 8.230 nan 0.000 0.592 223 V N -1.554 118.398 119.914 0.063 0.000 3.209 223 V HA 0.064 4.183 4.120 -0.001 0.000 0.305 223 V C -2.296 173.818 176.094 0.034 0.000 1.127 223 V CA -1.264 61.063 62.300 0.045 0.000 1.235 223 V CB -1.064 30.782 31.823 0.038 0.000 0.987 223 V HN 0.433 nan 8.190 nan 0.000 0.499 224 P HA 0.285 nan 4.420 nan 0.000 0.262 224 P C 0.963 178.344 177.300 0.134 0.000 1.182 224 P CA 1.871 65.013 63.100 0.069 0.000 0.761 224 P CB 0.528 32.272 31.700 0.072 0.000 0.795 225 G N 2.403 111.312 108.800 0.182 0.000 2.213 225 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.236 225 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.236 225 G C 0.001 175.043 174.900 0.237 0.000 0.991 225 G CA -0.273 45.033 45.100 0.343 0.000 0.629 225 G HN 0.497 nan 8.290 nan 0.000 0.517 226 I N 0.586 121.228 120.570 0.119 0.000 2.499 226 I HA 0.471 4.640 4.170 -0.001 0.000 0.288 226 I C -0.396 175.716 176.117 -0.008 0.000 1.048 226 I CA -0.801 60.552 61.300 0.088 0.000 1.062 226 I CB 2.149 40.240 38.000 0.151 0.000 1.238 226 I HN -0.101 nan 8.210 nan 0.000 0.426 227 K N 4.390 124.768 120.400 -0.036 0.000 2.270 227 K HA 0.772 5.092 4.320 -0.001 0.000 0.255 227 K C -0.712 175.774 176.600 -0.190 0.000 0.936 227 K CA -0.739 55.471 56.287 -0.129 0.000 0.809 227 K CB 2.661 35.090 32.500 -0.118 0.000 1.131 227 K HN 0.687 nan 8.250 nan 0.000 0.427 228 A N 4.210 126.812 122.820 -0.364 0.000 2.289 228 A HA 0.481 4.801 4.320 -0.001 0.000 0.298 228 A C -0.567 176.775 177.584 -0.404 0.000 1.208 228 A CA -0.516 51.181 52.037 -0.568 0.000 0.845 228 A CB 0.053 18.419 19.000 -1.058 0.000 1.125 228 A HN 0.641 nan 8.150 nan 0.000 0.517 229 L N 2.560 123.567 121.223 -0.359 0.000 2.356 229 L HA 0.564 4.904 4.340 -0.001 0.000 0.277 229 L C 0.655 177.393 176.870 -0.220 0.000 0.996 229 L CA -0.714 53.985 54.840 -0.234 0.000 0.822 229 L CB 1.840 43.791 42.059 -0.180 0.000 1.256 229 L HN 0.821 nan 8.230 nan 0.000 0.413 230 A N 2.274 124.974 122.820 -0.200 0.000 2.511 230 A HA 0.399 4.718 4.320 -0.001 0.000 0.242 230 A C 0.528 177.943 177.584 -0.282 0.000 1.069 230 A CA 0.130 51.987 52.037 -0.299 0.000 0.763 230 A CB 0.127 18.814 19.000 -0.521 0.000 1.001 230 A HN 0.775 nan 8.150 nan 0.000 0.498 231 S N 2.025 117.624 115.700 -0.168 0.000 2.539 231 S HA 0.278 4.747 4.470 -0.001 0.000 0.185 231 S C -0.429 174.249 174.600 0.131 0.000 1.181 231 S CA -0.551 57.629 58.200 -0.034 0.000 1.216 231 S CB -0.738 62.495 63.200 0.056 0.000 1.476 231 S HN 0.793 nan 8.310 nan 0.000 0.395 232 H N 0.363 119.447 119.070 0.024 0.000 2.732 232 H HA 0.564 5.120 4.556 -0.001 0.000 0.351 232 H C 1.412 176.720 175.328 -0.033 0.000 1.090 232 H CA 0.366 56.423 56.048 0.016 0.000 1.431 232 H CB 1.091 30.850 29.762 -0.006 0.000 1.447 232 H HN 0.693 nan 8.280 nan 0.000 0.582 233 G N 1.028 109.879 108.800 0.085 0.000 4.455 233 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.182 233 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.182 233 G C 0.844 175.735 174.900 -0.016 0.000 1.631 233 G CA 0.167 45.265 45.100 -0.003 0.000 0.878 233 G HN 0.623 nan 8.290 nan 0.000 0.295 234 H N 2.072 121.029 119.070 -0.187 0.000 2.352 234 H HA 0.146 4.702 4.556 -0.001 0.000 0.299 234 H C 1.430 176.718 175.328 -0.067 0.000 1.097 234 H CA 2.942 58.873 56.048 -0.195 0.000 1.311 234 H CB -0.043 29.432 29.762 -0.479 0.000 1.377 234 H HN 0.716 nan 8.280 nan 0.000 0.504 235 T N -5.387 109.132 114.554 -0.059 0.000 2.864 235 T HA 0.285 4.634 4.350 -0.001 0.000 0.299 235 T C -2.155 172.441 174.700 -0.175 0.000 1.166 235 T CA -1.676 60.352 62.100 -0.120 0.000 1.007 235 T CB 1.984 70.923 68.868 0.118 0.000 1.219 235 T HN -0.223 nan 8.240 nan 0.000 0.506 236 P HA 0.030 nan 4.420 nan 0.000 0.217 236 P C 1.110 178.115 177.300 -0.493 0.000 1.151 236 P CA 1.660 64.517 63.100 -0.405 0.000 0.849 236 P CB -0.123 31.266 31.700 -0.519 0.000 0.787 237 G N -2.627 105.968 108.800 -0.342 0.000 3.993 237 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.294 237 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.294 237 G C -0.224 174.673 174.900 -0.006 0.000 1.043 237 G CA -0.085 44.741 45.100 -0.456 0.000 0.839 237 G HN 0.248 nan 8.290 nan 0.000 0.516 238 H N 1.501 120.602 119.070 0.052 0.000 3.125 238 H HA 0.107 4.663 4.556 -0.000 0.000 0.310 238 H C -0.723 174.704 175.328 0.164 0.000 0.980 238 H CA 1.075 57.186 56.048 0.105 0.000 1.422 238 H CB 0.586 30.353 29.762 0.009 0.000 1.432 238 H HN 0.026 nan 8.280 nan 0.000 0.577 239 T N 4.866 119.223 114.554 -0.327 0.000 2.863 239 T HA 0.211 4.561 4.350 -0.001 0.000 0.285 239 T C -0.204 174.197 174.700 -0.498 0.000 1.009 239 T CA -0.695 61.240 62.100 -0.274 0.000 0.989 239 T CB 1.558 70.315 68.868 -0.184 0.000 1.004 239 T HN 0.525 nan 8.240 nan 0.000 0.455 240 T N 2.767 117.084 114.554 -0.395 0.000 2.837 240 T HA 0.473 4.823 4.350 -0.001 0.000 0.285 240 T C -1.071 173.303 174.700 -0.544 0.000 0.984 240 T CA -0.300 61.616 62.100 -0.307 0.000 1.049 240 T CB 0.228 69.021 68.868 -0.125 0.000 0.947 240 T HN 0.390 nan 8.240 nan 0.000 0.472 241 Y N 1.464 121.749 120.300 -0.025 0.000 2.334 241 Y HA 0.483 5.033 4.550 -0.001 0.000 0.336 241 Y C -0.072 175.807 175.900 -0.036 0.000 0.960 241 Y CA -0.972 57.101 58.100 -0.046 0.000 1.164 241 Y CB 1.128 39.605 38.460 0.028 0.000 1.155 241 Y HN 0.283 nan 8.280 nan 0.000 0.478 242 V N 5.303 125.239 119.914 0.037 0.000 2.370 242 V HA 0.389 4.509 4.120 -0.001 0.000 0.279 242 V C -0.422 175.692 176.094 0.034 0.000 1.029 242 V CA -0.819 61.477 62.300 -0.006 0.000 0.870 242 V CB 1.517 33.286 31.823 -0.090 0.000 0.984 242 V HN 0.545 nan 8.190 nan 0.000 0.451 243 V N 5.395 125.341 119.914 0.053 0.000 2.483 243 V HA 0.762 4.882 4.120 -0.001 0.000 0.295 243 V C -0.472 175.665 176.094 0.071 0.000 1.035 243 V CA -0.087 62.286 62.300 0.121 0.000 0.896 243 V CB 1.690 33.619 31.823 0.176 0.000 0.986 243 V HN 1.062 nan 8.190 nan 0.000 0.447 244 E N 4.186 124.442 120.200 0.093 0.000 2.291 244 E HA 0.603 4.953 4.350 -0.001 0.000 0.276 244 E C -1.664 174.822 176.600 -0.190 0.000 0.896 244 E CA -0.436 55.934 56.400 -0.049 0.000 0.774 244 E CB 1.978 31.634 29.700 -0.073 0.000 1.227 244 E HN 0.866 nan 8.360 nan 0.000 0.413 245 S N 4.194 119.673 115.700 -0.368 0.000 2.668 245 S HA 0.188 4.658 4.470 -0.001 0.000 0.277 245 S C -0.686 173.705 174.600 -0.349 0.000 1.170 245 S CA -0.274 57.547 58.200 -0.631 0.000 0.994 245 S CB 1.112 63.390 63.200 -1.537 0.000 1.051 245 S HN 0.709 nan 8.310 nan 0.000 0.484 246 Q N 2.915 122.568 119.800 -0.246 0.000 2.475 246 Q HA -0.223 4.116 4.340 -0.001 0.000 0.280 246 Q C 1.016 176.954 176.000 -0.104 0.000 1.234 246 Q CA 0.978 56.692 55.803 -0.147 0.000 0.873 246 Q CB -2.105 26.550 28.738 -0.138 0.000 1.256 246 Q HN 1.932 nan 8.270 nan 0.000 0.475 247 G N -0.630 108.111 108.800 -0.098 0.000 2.234 247 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.260 247 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.260 247 G C 0.051 174.922 174.900 -0.048 0.000 0.987 247 G CA 0.567 45.630 45.100 -0.062 0.000 0.625 247 G HN 0.401 nan 8.290 nan 0.000 0.532 248 Q N 0.560 120.320 119.800 -0.067 0.000 2.322 248 Q HA 0.476 4.815 4.340 -0.001 0.000 0.256 248 Q C 0.021 175.991 176.000 -0.049 0.000 0.960 248 Q CA -0.112 55.672 55.803 -0.032 0.000 0.934 248 Q CB 1.375 30.092 28.738 -0.034 0.000 1.200 248 Q HN 0.395 nan 8.270 nan 0.000 0.435 249 K N 3.093 123.479 120.400 -0.023 0.000 2.207 249 K HA 0.518 4.837 4.320 -0.001 0.000 0.255 249 K C -1.581 175.010 176.600 -0.015 0.000 0.941 249 K CA -0.815 55.416 56.287 -0.093 0.000 0.825 249 K CB 1.005 33.320 32.500 -0.309 0.000 1.119 249 K HN 0.396 nan 8.250 nan 0.000 0.430 250 L N 3.222 124.426 121.223 -0.031 0.000 2.446 250 L HA 0.523 4.863 4.340 -0.001 0.000 0.268 250 L C -1.492 175.383 176.870 0.007 0.000 0.975 250 L CA -0.141 54.713 54.840 0.022 0.000 0.848 250 L CB 1.587 43.656 42.059 0.016 0.000 1.225 250 L HN 0.692 nan 8.230 nan 0.000 0.410 251 A N 6.261 129.122 122.820 0.070 0.000 2.252 251 A HA 0.637 4.957 4.320 -0.001 0.000 0.309 251 A C -0.648 176.964 177.584 0.047 0.000 1.285 251 A CA -0.436 51.638 52.037 0.061 0.000 0.900 251 A CB 0.094 19.187 19.000 0.155 0.000 1.157 251 A HN 0.736 nan 8.150 nan 0.000 0.536 252 L N 4.345 125.592 121.223 0.040 0.000 2.312 252 L HA 0.190 4.529 4.340 -0.001 0.000 0.287 252 L C 0.620 177.545 176.870 0.092 0.000 1.091 252 L CA -0.186 54.675 54.840 0.034 0.000 0.846 252 L CB 0.602 42.723 42.059 0.103 0.000 1.219 252 L HN 0.762 nan 8.230 nan 0.000 0.439 253 L N 2.892 124.167 121.223 0.087 0.000 2.599 253 L HA 0.141 4.480 4.340 -0.001 0.000 0.230 253 L C 1.703 178.681 176.870 0.180 0.000 1.141 253 L CA 0.399 55.305 54.840 0.111 0.000 0.877 253 L CB -0.755 41.355 42.059 0.086 0.000 1.009 253 L HN 0.954 nan 8.230 nan 0.000 0.447 254 G N 1.340 110.264 108.800 0.206 0.000 2.622 254 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.307 254 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.307 254 G C 0.143 175.158 174.900 0.191 0.000 1.226 254 G CA 0.607 45.869 45.100 0.270 0.000 0.997 254 G HN 0.354 nan 8.290 nan 0.000 0.551 255 D N 0.855 121.324 120.400 0.116 0.000 2.561 255 D HA 0.367 5.006 4.640 -0.001 0.000 0.232 255 D C 1.912 177.896 176.300 -0.527 0.000 1.198 255 D CA -0.386 53.483 54.000 -0.219 0.000 0.826 255 D CB 0.361 40.885 40.800 -0.459 0.000 0.992 255 D HN 0.208 nan 8.370 nan 0.000 0.490 256 L N 0.330 121.342 121.223 -0.351 0.000 2.362 256 L HA 0.171 4.511 4.340 -0.001 0.000 0.219 256 L C 0.509 177.177 176.870 -0.336 0.000 1.134 256 L CA 1.008 55.604 54.840 -0.406 0.000 0.807 256 L CB -0.141 41.755 42.059 -0.271 0.000 0.927 256 L HN 0.144 nan 8.230 nan 0.000 0.447 257 I N -1.812 118.629 120.570 -0.216 0.000 2.692 257 I HA 0.158 4.328 4.170 -0.001 0.000 0.293 257 I C -0.086 175.992 176.117 -0.066 0.000 1.200 257 I CA -0.499 60.701 61.300 -0.167 0.000 1.036 257 I CB 1.466 39.362 38.000 -0.174 0.000 1.258 257 I HN -0.106 nan 8.210 nan 0.000 0.421 258 L N 6.529 127.724 121.223 -0.047 0.000 2.526 258 L HA 0.363 4.703 4.340 -0.001 0.000 0.210 258 L C -0.238 176.651 176.870 0.031 0.000 1.048 258 L CA 0.272 55.138 54.840 0.042 0.000 0.852 258 L CB 0.517 42.594 42.059 0.029 0.000 1.128 258 L HN 0.325 nan 8.230 nan 0.000 0.482 259 V N 0.754 120.664 119.914 -0.006 0.000 2.305 259 V HA 0.387 4.507 4.120 -0.001 0.000 0.275 259 V C 0.970 177.069 176.094 0.009 0.000 1.020 259 V CA -0.129 62.180 62.300 0.015 0.000 0.811 259 V CB 1.034 32.868 31.823 0.019 0.000 1.031 259 V HN 0.209 nan 8.190 nan 0.000 0.439 260 A N 4.115 126.966 122.820 0.052 0.000 1.940 260 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 260 A C 2.245 179.981 177.584 0.253 0.000 1.176 260 A CA 2.073 54.215 52.037 0.173 0.000 0.631 260 A CB -0.202 18.963 19.000 0.275 0.000 0.814 260 A HN 1.098 nan 8.150 nan 0.000 0.446 261 A N -1.124 121.790 122.820 0.156 0.000 2.121 261 A HA 0.190 4.510 4.320 -0.001 0.000 0.218 261 A C 1.962 179.613 177.584 0.113 0.000 1.154 261 A CA 1.726 53.843 52.037 0.133 0.000 0.679 261 A CB -0.305 18.749 19.000 0.090 0.000 0.795 261 A HN 0.376 nan 8.150 nan 0.000 0.458 262 V N -1.412 118.559 119.914 0.095 0.000 2.721 262 V HA -0.092 4.027 4.120 -0.001 0.000 0.236 262 V C 2.137 178.283 176.094 0.087 0.000 1.116 262 V CA 1.071 63.415 62.300 0.074 0.000 1.148 262 V CB -0.735 31.114 31.823 0.043 0.000 0.886 262 V HN 0.517 nan 8.190 nan 0.000 0.490 263 Q N -0.634 119.194 119.800 0.047 0.000 2.437 263 Q HA -0.029 4.311 4.340 -0.001 0.000 0.210 263 Q C 1.871 177.928 176.000 0.096 0.000 0.972 263 Q CA 1.393 57.214 55.803 0.030 0.000 0.903 263 Q CB -0.086 28.616 28.738 -0.060 0.000 0.967 263 Q HN 0.625 nan 8.270 nan 0.000 0.486 264 F N 0.386 120.420 119.950 0.141 0.000 2.262 264 F HA -0.074 4.452 4.527 -0.002 0.000 0.292 264 F C 1.810 177.701 175.800 0.153 0.000 1.081 264 F CA 0.507 58.568 58.000 0.101 0.000 1.355 264 F CB 0.340 39.339 39.000 -0.002 0.000 1.069 264 F HN 0.006 nan 8.300 nan 0.000 0.506 265 D N -0.724 119.852 120.400 0.293 0.000 2.269 265 D HA -0.088 4.551 4.640 -0.001 0.000 0.208 265 D C 0.095 176.486 176.300 0.152 0.000 0.963 265 D CA 1.220 55.326 54.000 0.176 0.000 0.864 265 D CB -0.056 40.814 40.800 0.117 0.000 0.936 265 D HN 0.101 nan 8.370 nan 0.000 0.505 266 D N -1.426 119.073 120.400 0.165 0.000 2.429 266 D HA 0.162 4.802 4.640 -0.001 0.000 0.255 266 D C -2.155 174.229 176.300 0.141 0.000 1.257 266 D CA -1.789 52.288 54.000 0.130 0.000 0.890 266 D CB 1.453 42.301 40.800 0.080 0.000 1.267 266 D HN -0.184 nan 8.370 nan 0.000 0.521 267 P HA -0.061 nan 4.420 nan 0.000 0.223 267 P C 1.053 178.383 177.300 0.051 0.000 1.144 267 P CA 0.756 63.959 63.100 0.173 0.000 0.783 267 P CB 0.445 32.316 31.700 0.286 0.000 0.771 268 S N -1.285 114.449 115.700 0.056 0.000 2.461 268 S HA 0.003 4.473 4.470 -0.001 0.000 0.228 268 S C 0.893 175.498 174.600 0.009 0.000 1.005 268 S CA 0.261 58.475 58.200 0.023 0.000 0.942 268 S CB -0.493 62.725 63.200 0.030 0.000 0.776 268 S HN -0.033 nan 8.310 nan 0.000 0.514 269 V N 3.937 123.861 119.914 0.017 0.000 2.521 269 V HA 0.222 4.341 4.120 -0.001 0.000 0.286 269 V C 0.857 176.948 176.094 -0.005 0.000 1.034 269 V CA -0.139 62.167 62.300 0.010 0.000 1.045 269 V CB 0.286 32.120 31.823 0.018 0.000 0.974 269 V HN 0.491 nan 8.190 nan 0.000 0.480 270 T N 1.378 115.931 114.554 -0.002 0.000 2.844 270 T HA 0.826 5.176 4.350 -0.001 0.000 0.274 270 T C -0.020 174.688 174.700 0.014 0.000 0.991 270 T CA -0.108 61.990 62.100 -0.002 0.000 0.983 270 T CB 2.041 70.908 68.868 -0.001 0.000 1.310 270 T HN 0.848 nan 8.240 nan 0.000 0.596 271 T N -2.205 112.368 114.554 0.032 0.000 2.865 271 T HA 0.390 4.739 4.350 -0.001 0.000 0.294 271 T C 0.539 175.270 174.700 0.052 0.000 1.119 271 T CA -0.835 61.292 62.100 0.044 0.000 1.007 271 T CB 1.700 70.606 68.868 0.064 0.000 1.225 271 T HN 0.565 nan 8.240 nan 0.000 0.515 272 Q N -0.067 119.757 119.800 0.041 0.000 2.437 272 Q HA 0.095 4.434 4.340 -0.001 0.000 0.210 272 Q C 1.188 177.209 176.000 0.034 0.000 0.972 272 Q CA 0.873 56.694 55.803 0.029 0.000 0.903 272 Q CB -0.466 28.279 28.738 0.012 0.000 0.967 272 Q HN 0.559 nan 8.270 nan 0.000 0.486 273 L N 0.178 121.448 121.223 0.078 0.000 2.592 273 L HA 0.075 4.415 4.340 -0.001 0.000 0.227 273 L C -0.035 176.900 176.870 0.109 0.000 1.127 273 L CA 0.463 55.358 54.840 0.092 0.000 0.884 273 L CB 0.186 42.355 42.059 0.182 0.000 1.065 273 L HN -0.063 nan 8.230 nan 0.000 0.457 274 D N -0.554 119.914 120.400 0.115 0.000 2.317 274 D HA 0.120 4.760 4.640 -0.001 0.000 0.252 274 D C 0.987 177.294 176.300 0.012 0.000 1.174 274 D CA 0.126 54.184 54.000 0.097 0.000 0.866 274 D CB 1.793 42.663 40.800 0.117 0.000 1.127 274 D HN -0.032 nan 8.370 nan 0.000 0.467 275 S N 1.472 117.144 115.700 -0.046 0.000 2.343 275 S HA -0.148 4.321 4.470 -0.001 0.000 0.219 275 S C 0.820 175.386 174.600 -0.057 0.000 1.033 275 S CA 0.930 59.081 58.200 -0.082 0.000 1.014 275 S CB 0.133 63.210 63.200 -0.205 0.000 0.915 275 S HN 0.539 nan 8.310 nan 0.000 0.435 276 D N 0.331 120.701 120.400 -0.050 0.000 2.446 276 D HA 0.391 5.031 4.640 -0.001 0.000 0.251 276 D C 0.671 176.959 176.300 -0.021 0.000 1.137 276 D CA -0.087 53.892 54.000 -0.034 0.000 0.890 276 D CB 1.375 42.152 40.800 -0.037 0.000 1.071 276 D HN 0.018 nan 8.370 nan 0.000 0.528 277 S N 3.793 119.486 115.700 -0.012 0.000 2.369 277 S HA -0.267 4.203 4.470 -0.001 0.000 0.225 277 S C 1.753 176.341 174.600 -0.021 0.000 1.043 277 S CA 1.891 60.085 58.200 -0.010 0.000 1.074 277 S CB 0.002 63.199 63.200 -0.004 0.000 0.962 277 S HN 0.619 nan 8.310 nan 0.000 0.433 278 K N 0.126 120.515 120.400 -0.019 0.000 2.074 278 K HA -0.087 4.233 4.320 -0.001 0.000 0.209 278 K C 2.318 178.898 176.600 -0.033 0.000 1.048 278 K CA 1.764 58.038 56.287 -0.022 0.000 0.926 278 K CB -0.431 32.060 32.500 -0.016 0.000 0.713 278 K HN 0.336 nan 8.250 nan 0.000 0.444 279 S N 0.110 115.790 115.700 -0.032 0.000 2.356 279 S HA -0.128 4.341 4.470 -0.001 0.000 0.223 279 S C 1.818 176.379 174.600 -0.066 0.000 1.032 279 S CA 1.198 59.374 58.200 -0.039 0.000 1.005 279 S CB -0.191 62.996 63.200 -0.022 0.000 0.867 279 S HN 0.289 nan 8.310 nan 0.000 0.449 280 V N 1.741 121.613 119.914 -0.070 0.000 2.343 280 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 280 V C 2.402 178.408 176.094 -0.147 0.000 1.051 280 V CA 1.895 64.124 62.300 -0.118 0.000 1.036 280 V CB -0.956 30.811 31.823 -0.092 0.000 0.654 280 V HN 0.490 nan 8.190 nan 0.000 0.451 281 A N -0.588 122.169 122.820 -0.104 0.000 1.865 281 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 281 A C 2.363 179.876 177.584 -0.118 0.000 1.191 281 A CA 2.399 54.374 52.037 -0.104 0.000 0.623 281 A CB -0.998 17.969 19.000 -0.055 0.000 0.826 281 A HN 0.411 nan 8.150 nan 0.000 0.444 282 V N 0.414 120.276 119.914 -0.087 0.000 2.252 282 V HA -0.263 3.857 4.120 -0.001 0.000 0.249 282 V C 2.607 178.630 176.094 -0.117 0.000 1.056 282 V CA 2.321 64.574 62.300 -0.079 0.000 1.022 282 V CB -0.769 31.021 31.823 -0.055 0.000 0.641 282 V HN 0.553 nan 8.190 nan 0.000 0.445 283 E N -0.294 119.823 120.200 -0.138 0.000 2.153 283 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 283 E C 2.285 178.726 176.600 -0.266 0.000 0.988 283 E CA 1.060 57.361 56.400 -0.166 0.000 0.811 283 E CB -0.315 29.297 29.700 -0.146 0.000 0.746 283 E HN 0.560 nan 8.360 nan 0.000 0.466 284 R N 1.448 121.729 120.500 -0.365 0.000 2.062 284 R HA -0.113 4.226 4.340 -0.001 0.000 0.231 284 R C 2.134 177.976 176.300 -0.764 0.000 1.136 284 R CA 1.477 57.168 56.100 -0.681 0.000 0.948 284 R CB 0.037 29.926 30.300 -0.685 0.000 0.845 284 R HN -0.007 nan 8.270 nan 0.000 0.430 285 K N 0.385 120.545 120.400 -0.401 0.000 2.063 285 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 285 K C 2.210 178.744 176.600 -0.110 0.000 1.048 285 K CA 1.886 58.072 56.287 -0.169 0.000 0.928 285 K CB -0.037 32.456 32.500 -0.012 0.000 0.713 285 K HN 0.159 nan 8.250 nan 0.000 0.442 286 K N 0.505 120.833 120.400 -0.121 0.000 2.026 286 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 286 K C 2.197 178.762 176.600 -0.059 0.000 1.048 286 K CA 1.327 57.578 56.287 -0.060 0.000 0.929 286 K CB -0.181 32.281 32.500 -0.062 0.000 0.713 286 K HN 0.144 nan 8.250 nan 0.000 0.439 287 A N 1.112 123.849 122.820 -0.137 0.000 1.851 287 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 287 A C 1.957 179.567 177.584 0.044 0.000 1.195 287 A CA 1.536 53.540 52.037 -0.056 0.000 0.622 287 A CB -0.832 18.090 19.000 -0.129 0.000 0.831 287 A HN 0.184 nan 8.150 nan 0.000 0.444 288 F N 0.192 119.986 119.950 -0.260 0.000 2.126 288 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 288 F C 2.913 178.437 175.800 -0.459 0.000 1.096 288 F CA 0.501 58.171 58.000 -0.550 0.000 1.255 288 F CB -1.427 36.874 39.000 -1.165 0.000 0.997 288 F HN 0.297 nan 8.300 nan 0.000 0.479 289 A N -0.463 122.354 122.820 -0.005 0.000 1.933 289 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 289 A C 2.164 179.813 177.584 0.107 0.000 1.175 289 A CA 1.891 54.036 52.037 0.181 0.000 0.628 289 A CB -0.799 18.311 19.000 0.184 0.000 0.814 289 A HN 0.298 nan 8.150 nan 0.000 0.444 290 D N -0.352 120.091 120.400 0.072 0.000 2.149 290 D HA 0.014 4.654 4.640 -0.001 0.000 0.201 290 D C 2.140 178.430 176.300 -0.015 0.000 0.972 290 D CA 1.258 55.318 54.000 0.099 0.000 0.835 290 D CB -0.017 40.879 40.800 0.161 0.000 0.966 290 D HN 0.387 nan 8.370 nan 0.000 0.476 291 A N 0.629 123.341 122.820 -0.180 0.000 2.016 291 A HA 0.138 4.457 4.320 -0.001 0.000 0.217 291 A C 2.206 179.569 177.584 -0.369 0.000 1.162 291 A CA 1.412 53.043 52.037 -0.676 0.000 0.662 291 A CB -0.185 18.572 19.000 -0.404 0.000 0.812 291 A HN 0.221 nan 8.150 nan 0.000 0.450 292 A N 0.368 123.128 122.820 -0.100 0.000 1.872 292 A HA -0.082 4.238 4.320 -0.001 0.000 0.214 292 A C 2.073 179.657 177.584 0.000 0.000 1.187 292 A CA 1.593 53.642 52.037 0.020 0.000 0.614 292 A CB -0.328 18.806 19.000 0.223 0.000 0.826 292 A HN 0.492 nan 8.150 nan 0.000 0.442 293 K N -0.775 119.636 120.400 0.019 0.000 2.155 293 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 293 K C 1.912 178.533 176.600 0.035 0.000 1.052 293 K CA 0.920 57.229 56.287 0.036 0.000 0.948 293 K CB -0.201 32.337 32.500 0.064 0.000 0.728 293 K HN 0.440 nan 8.250 nan 0.000 0.448 294 G N 0.222 109.031 108.800 0.015 0.000 2.603 294 G HA2 0.046 4.006 3.960 -0.001 0.000 0.214 294 G HA3 0.046 4.006 3.960 -0.001 0.000 0.214 294 G C 0.959 175.903 174.900 0.073 0.000 1.140 294 G CA 0.400 45.583 45.100 0.139 0.000 0.800 294 G HN 0.367 nan 8.290 nan 0.000 0.533 295 G N -0.673 108.064 108.800 -0.104 0.000 2.225 295 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.267 295 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.267 295 G C 0.240 175.222 174.900 0.137 0.000 1.024 295 G CA 0.810 45.897 45.100 -0.022 0.000 0.784 295 G HN 1.076 nan 8.290 nan 0.000 0.507 296 Y N -1.758 118.637 120.300 0.159 0.000 2.545 296 Y HA 0.815 5.365 4.550 -0.000 0.000 0.324 296 Y C 0.661 176.561 175.900 -0.000 0.000 1.220 296 Y CA -2.321 55.848 58.100 0.115 0.000 1.290 296 Y CB 0.675 39.162 38.460 0.045 0.000 1.355 296 Y HN 0.081 nan 8.280 nan 0.000 0.516 297 L N 2.051 123.322 121.223 0.080 0.000 2.418 297 L HA 0.406 4.745 4.340 -0.001 0.000 0.265 297 L C -0.381 176.550 176.870 0.102 0.000 1.143 297 L CA -0.705 54.035 54.840 -0.166 0.000 0.809 297 L CB 0.824 42.755 42.059 -0.213 0.000 1.124 297 L HN 0.722 nan 8.230 nan 0.000 0.456 298 I N -0.263 120.337 120.570 0.050 0.000 2.934 298 I HA 0.948 5.118 4.170 -0.001 0.000 0.306 298 I C -0.692 175.476 176.117 0.085 0.000 1.110 298 I CA -0.681 60.697 61.300 0.131 0.000 1.019 298 I CB 2.112 40.233 38.000 0.202 0.000 1.227 298 I HN 0.521 nan 8.210 nan 0.000 0.434 299 A N 2.964 125.782 122.820 -0.003 0.000 2.498 299 A HA 1.044 5.364 4.320 -0.001 0.000 0.298 299 A C -1.045 176.527 177.584 -0.020 0.000 1.075 299 A CA -0.261 51.709 52.037 -0.111 0.000 0.714 299 A CB 1.634 20.273 19.000 -0.602 0.000 1.299 299 A HN 1.836 nan 8.150 nan 0.000 0.407 300 A N 0.248 123.118 122.820 0.084 0.000 2.488 300 A HA 0.626 4.946 4.320 -0.001 0.000 0.298 300 A C 0.677 178.381 177.584 0.200 0.000 1.044 300 A CA 0.207 52.323 52.037 0.131 0.000 0.693 300 A CB 0.785 19.821 19.000 0.060 0.000 1.272 300 A HN 1.180 nan 8.150 nan 0.000 0.402 301 S N 0.885 116.672 115.700 0.146 0.000 2.392 301 S HA -0.155 4.314 4.470 -0.001 0.000 0.232 301 S C 0.994 175.456 174.600 -0.230 0.000 1.041 301 S CA 1.938 60.098 58.200 -0.066 0.000 1.026 301 S CB -0.331 62.728 63.200 -0.236 0.000 0.845 301 S HN 0.780 nan 8.310 nan 0.000 0.465 302 H N -0.494 118.690 119.070 0.189 0.000 2.528 302 H HA 0.419 4.975 4.556 -0.001 0.000 0.282 302 H C -0.025 175.360 175.328 0.094 0.000 1.097 302 H CA -0.268 55.862 56.048 0.137 0.000 1.121 302 H CB -0.130 29.710 29.762 0.129 0.000 1.590 302 H HN 0.285 nan 8.280 nan 0.000 0.553 303 L N 0.989 122.295 121.223 0.140 0.000 2.375 303 L HA 0.129 4.468 4.340 -0.001 0.000 0.271 303 L C 1.030 177.970 176.870 0.117 0.000 1.107 303 L CA -0.449 54.421 54.840 0.051 0.000 0.806 303 L CB 1.056 43.041 42.059 -0.124 0.000 1.146 303 L HN 0.063 nan 8.230 nan 0.000 0.447 304 S N 2.033 117.801 115.700 0.114 0.000 2.626 304 S HA -0.086 4.383 4.470 -0.001 0.000 0.303 304 S C -0.069 174.631 174.600 0.166 0.000 1.256 304 S CA -0.404 57.888 58.200 0.154 0.000 1.069 304 S CB -0.265 63.017 63.200 0.138 0.000 0.807 304 S HN 0.308 nan 8.310 nan 0.000 0.500 305 F N 8.234 128.229 119.950 0.074 0.000 2.623 305 F HA 0.121 4.647 4.527 -0.001 0.000 0.381 305 F C -0.703 175.106 175.800 0.016 0.000 1.081 305 F CA -1.353 56.682 58.000 0.059 0.000 1.293 305 F CB 0.574 39.607 39.000 0.055 0.000 1.006 305 F HN 0.532 nan 8.300 nan 0.000 0.578 306 P HA 0.125 nan 4.420 nan 0.000 0.249 306 P C 0.708 177.885 177.300 -0.204 0.000 1.229 306 P CA 1.004 63.450 63.100 -1.091 0.000 0.788 306 P CB -0.001 31.035 31.700 -1.106 0.000 1.072 307 G N 0.785 109.557 108.800 -0.047 0.000 2.198 307 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 307 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 307 G C -0.016 174.999 174.900 0.193 0.000 1.025 307 G CA -0.056 45.118 45.100 0.124 0.000 0.769 307 G HN 0.392 nan 8.290 nan 0.000 0.507 308 I N 0.173 120.833 120.570 0.151 0.000 2.404 308 I HA 0.737 4.906 4.170 -0.001 0.000 0.293 308 I C 0.771 176.965 176.117 0.128 0.000 0.992 308 I CA -0.137 61.237 61.300 0.125 0.000 1.149 308 I CB 1.918 39.908 38.000 -0.017 0.000 1.315 308 I HN 0.313 nan 8.210 nan 0.000 0.446 309 G N 3.451 112.279 108.800 0.046 0.000 2.488 309 G HA2 0.466 4.426 3.960 -0.001 0.000 0.301 309 G HA3 0.466 4.426 3.960 -0.001 0.000 0.301 309 G C -1.787 172.866 174.900 -0.412 0.000 1.339 309 G CA -0.581 44.250 45.100 -0.449 0.000 0.803 309 G HN 0.549 nan 8.290 nan 0.000 0.482 310 H N -1.460 117.369 119.070 -0.401 0.000 2.630 310 H HA 0.816 5.371 4.556 -0.001 0.000 0.343 310 H C -0.101 175.066 175.328 -0.268 0.000 1.232 310 H CA -0.429 55.476 56.048 -0.239 0.000 1.294 310 H CB 1.845 31.485 29.762 -0.203 0.000 1.746 310 H HN 0.364 nan 8.280 nan 0.000 0.593 311 I N 0.656 121.211 120.570 -0.025 0.000 2.686 311 I HA 0.422 4.591 4.170 -0.001 0.000 0.295 311 I C -0.867 175.250 176.117 0.001 0.000 1.114 311 I CA -0.861 60.410 61.300 -0.048 0.000 1.038 311 I CB 2.382 40.353 38.000 -0.048 0.000 1.238 311 I HN 0.613 nan 8.210 nan 0.000 0.420 312 R N 4.240 124.761 120.500 0.034 0.000 2.771 312 R HA 0.876 5.215 4.340 -0.001 0.000 0.274 312 R C -1.275 175.082 176.300 0.096 0.000 0.987 312 R CA -0.779 55.352 56.100 0.052 0.000 0.908 312 R CB 1.866 32.148 30.300 -0.029 0.000 1.213 312 R HN 0.568 nan 8.270 nan 0.000 0.468 313 A N 1.406 124.244 122.820 0.031 0.000 2.401 313 A HA 0.258 4.578 4.320 -0.001 0.000 0.259 313 A C -0.509 176.993 177.584 -0.138 0.000 1.103 313 A CA -0.186 51.748 52.037 -0.172 0.000 0.789 313 A CB 0.404 19.293 19.000 -0.185 0.000 1.035 313 A HN 0.800 nan 8.150 nan 0.000 0.491 314 E N 2.120 122.214 120.200 -0.176 0.000 2.373 314 E HA 0.453 4.802 4.350 -0.001 0.000 0.251 314 E C 0.854 177.388 176.600 -0.110 0.000 0.923 314 E CA 0.238 56.576 56.400 -0.104 0.000 0.798 314 E CB 0.704 30.365 29.700 -0.065 0.000 1.303 314 E HN 1.415 nan 8.360 nan 0.000 0.412 315 G N 5.508 114.253 108.800 -0.092 0.000 2.672 315 G HA2 -0.509 3.450 3.960 -0.001 0.000 0.332 315 G HA3 -0.509 3.450 3.960 -0.001 0.000 0.332 315 G C 1.013 175.857 174.900 -0.093 0.000 1.213 315 G CA 1.160 46.215 45.100 -0.075 0.000 0.980 315 G HN 0.648 nan 8.290 nan 0.000 0.548 316 K N 0.886 121.245 120.400 -0.068 0.000 2.097 316 K HA 0.330 4.650 4.320 -0.001 0.000 0.205 316 K C 1.785 178.331 176.600 -0.090 0.000 1.050 316 K CA 2.011 58.265 56.287 -0.055 0.000 0.938 316 K CB -0.211 32.278 32.500 -0.017 0.000 0.718 316 K HN 1.131 nan 8.250 nan 0.000 0.442 317 G N -0.636 108.084 108.800 -0.135 0.000 3.418 317 G HA2 0.403 4.362 3.960 -0.001 0.000 0.179 317 G HA3 0.403 4.362 3.960 -0.001 0.000 0.179 317 G C -1.150 173.428 174.900 -0.536 0.000 1.212 317 G CA -0.649 44.317 45.100 -0.223 0.000 0.935 317 G HN 0.128 nan 8.290 nan 0.000 0.716 318 Y N -0.693 119.668 120.300 0.102 0.000 2.633 318 Y HA 0.817 5.367 4.550 0.001 0.000 0.339 318 Y C 0.172 176.059 175.900 -0.022 0.000 1.045 318 Y CA -0.883 57.240 58.100 0.038 0.000 1.098 318 Y CB 2.166 40.630 38.460 0.006 0.000 1.296 318 Y HN 0.470 nan 8.280 nan 0.000 0.494 319 R N 1.208 121.729 120.500 0.034 0.000 2.514 319 R HA 0.436 4.776 4.340 -0.001 0.000 0.296 319 R C -2.144 173.984 176.300 -0.287 0.000 1.012 319 R CA -0.574 55.448 56.100 -0.130 0.000 0.897 319 R CB 0.868 31.118 30.300 -0.084 0.000 1.184 319 R HN 0.612 nan 8.270 nan 0.000 0.440 320 F N 5.530 125.017 119.950 -0.773 0.000 2.424 320 F HA 0.391 4.917 4.527 -0.002 0.000 0.356 320 F C -0.873 174.708 175.800 -0.366 0.000 1.110 320 F CA -0.383 57.145 58.000 -0.786 0.000 1.161 320 F CB 1.145 39.337 39.000 -1.347 0.000 1.115 320 F HN 0.171 nan 8.300 nan 0.000 0.507 321 V N 8.948 128.363 119.914 -0.832 0.000 2.293 321 V HA 0.302 4.422 4.120 -0.001 0.000 0.275 321 V C -2.023 173.540 176.094 -0.885 0.000 1.021 321 V CA -1.804 60.134 62.300 -0.603 0.000 0.815 321 V CB 0.711 32.348 31.823 -0.310 0.000 1.025 321 V HN 0.630 nan 8.190 nan 0.000 0.448 322 P HA 0.093 nan 4.420 nan 0.000 0.269 322 P C 0.108 177.259 177.300 -0.248 0.000 1.209 322 P CA 0.171 62.969 63.100 -0.503 0.000 0.776 322 P CB 1.039 32.674 31.700 -0.108 0.000 0.876 323 V N 0.476 120.288 119.914 -0.171 0.000 2.928 323 V HA -0.008 4.112 4.120 -0.001 0.000 0.307 323 V C 0.696 176.796 176.094 0.009 0.000 1.105 323 V CA -0.305 61.966 62.300 -0.049 0.000 1.223 323 V CB -0.875 30.940 31.823 -0.013 0.000 0.930 323 V HN 0.489 nan 8.190 nan 0.000 0.499 324 N N 1.567 120.298 118.700 0.053 0.000 2.514 324 N HA 0.226 4.965 4.740 -0.001 0.000 0.277 324 N C -0.555 175.053 175.510 0.164 0.000 1.126 324 N CA -0.426 52.677 53.050 0.087 0.000 0.978 324 N CB 0.375 38.898 38.487 0.059 0.000 1.106 324 N HN 0.816 nan 8.380 nan 0.000 0.461 325 Y N 2.771 123.131 120.300 0.099 0.000 2.895 325 Y HA 0.044 4.593 4.550 -0.001 0.000 0.334 325 Y C -0.024 175.938 175.900 0.104 0.000 1.261 325 Y CA 0.819 59.014 58.100 0.158 0.000 1.560 325 Y CB 0.122 38.649 38.460 0.112 0.000 1.253 325 Y HN 0.357 nan 8.280 nan 0.000 0.582 326 S N 5.019 120.341 115.700 -0.629 0.000 2.548 326 S HA 0.628 5.098 4.470 -0.001 0.000 0.276 326 S C -1.645 172.534 174.600 -0.701 0.000 1.129 326 S CA -0.824 57.076 58.200 -0.499 0.000 0.931 326 S CB 0.848 63.932 63.200 -0.194 0.000 1.068 326 S HN 0.517 nan 8.310 nan 0.000 0.480 327 V N 4.461 124.109 119.914 -0.445 0.000 2.465 327 V HA 0.548 4.667 4.120 -0.001 0.000 0.279 327 V C 0.162 176.153 176.094 -0.172 0.000 1.045 327 V CA -0.530 61.592 62.300 -0.298 0.000 0.938 327 V CB 1.367 33.118 31.823 -0.120 0.000 0.986 327 V HN 0.652 nan 8.190 nan 0.000 0.467 328 V N 6.058 125.885 119.914 -0.145 0.000 2.513 328 V HA 0.693 4.813 4.120 -0.001 0.000 0.299 328 V C -0.384 175.685 176.094 -0.041 0.000 1.035 328 V CA -0.391 61.862 62.300 -0.078 0.000 0.889 328 V CB 1.867 33.650 31.823 -0.067 0.000 0.988 328 V HN 1.080 nan 8.190 nan 0.000 0.440 329 N N 0.000 118.687 118.700 -0.022 0.000 1.763 329 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 329 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 329 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667