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 1z4m_1_A DATA FIRST_RESID 34 DATA SEQUENCE RALRVLVNMD GVLADFEGGF LRKFRARFPD QPFIALEDRR GFWVSEQYGR DATA SEQUENCE LRPGLSEKAI SIWESKNFFF ELEPLPGAVE AVKEMASLQN TDVFICTSPI DATA SEQUENCE KMFKYCPYEK YAWVEKYFGP DFLEQIVLTR DKTVVSADLL IDDRPDITGA DATA SEQUENCE EPTPSWEHVL FTACHNQHLQ LQPPRRRLHS WADDWKAILD SKRP 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.327 176.300 0.046 0.000 0.893 34 R CA 0.000 56.122 56.100 0.037 0.000 0.921 34 R CB 0.000 30.319 30.300 0.031 0.000 0.687 35 A N 3.105 125.956 122.820 0.052 0.000 2.440 35 A HA 0.416 4.736 4.320 0.001 0.000 0.251 35 A C -0.008 177.622 177.584 0.076 0.000 1.089 35 A CA -0.281 51.794 52.037 0.063 0.000 0.779 35 A CB 0.180 19.219 19.000 0.065 0.000 1.022 35 A HN 0.261 nan 8.150 nan 0.000 0.492 36 L N 2.210 123.483 121.223 0.083 0.000 2.453 36 L HA 0.318 4.659 4.340 0.001 0.000 0.272 36 L C 0.704 177.645 176.870 0.118 0.000 1.182 36 L CA 0.620 55.519 54.840 0.098 0.000 0.858 36 L CB 0.330 42.452 42.059 0.104 0.000 1.120 36 L HN 0.747 nan 8.230 nan 0.000 0.474 37 R N 3.921 124.499 120.500 0.130 0.000 2.387 37 R HA 0.701 5.042 4.340 0.001 0.000 0.314 37 R C -1.826 174.574 176.300 0.166 0.000 0.958 37 R CA -0.665 55.537 56.100 0.169 0.000 0.846 37 R CB 1.344 31.741 30.300 0.162 0.000 1.147 37 R HN 0.548 nan 8.270 nan 0.000 0.447 38 V N 6.415 126.437 119.914 0.179 0.000 2.531 38 V HA 0.370 4.490 4.120 0.001 0.000 0.301 38 V C -0.277 175.900 176.094 0.137 0.000 1.034 38 V CA -0.831 61.555 62.300 0.143 0.000 0.865 38 V CB 1.767 33.669 31.823 0.133 0.000 0.995 38 V HN 0.666 nan 8.190 nan 0.000 0.424 39 L N 5.123 126.386 121.223 0.066 0.000 2.275 39 L HA 0.612 4.952 4.340 0.001 0.000 0.288 39 L C -0.567 176.286 176.870 -0.028 0.000 1.046 39 L CA -0.661 54.187 54.840 0.013 0.000 0.805 39 L CB 1.630 43.621 42.059 -0.113 0.000 1.193 39 L HN 0.357 nan 8.230 nan 0.000 0.426 40 V N 3.453 123.361 119.914 -0.010 0.000 2.357 40 V HA 0.197 4.318 4.120 0.001 0.000 0.284 40 V C 0.351 176.406 176.094 -0.066 0.000 1.018 40 V CA -0.708 61.584 62.300 -0.012 0.000 0.841 40 V CB 1.431 33.263 31.823 0.015 0.000 0.991 40 V HN 0.789 nan 8.190 nan 0.000 0.437 41 N N 3.581 122.216 118.700 -0.107 0.000 2.381 41 N HA 0.142 4.883 4.740 0.001 0.000 0.241 41 N C 0.755 176.190 175.510 -0.125 0.000 1.279 41 N CA -0.160 52.808 53.050 -0.136 0.000 0.896 41 N CB 1.113 39.503 38.487 -0.162 0.000 1.118 41 N HN 0.740 nan 8.380 nan 0.000 0.438 42 M N 1.331 120.850 119.600 -0.135 0.000 2.508 42 M HA 0.060 4.540 4.480 0.001 0.000 0.238 42 M C -0.316 175.880 176.300 -0.174 0.000 1.210 42 M CA 0.619 55.825 55.300 -0.158 0.000 1.231 42 M CB 0.026 32.522 32.600 -0.174 0.000 1.201 42 M HN 0.456 nan 8.290 nan 0.000 0.491 43 D N 0.791 121.104 120.400 -0.145 0.000 2.417 43 D HA 0.229 4.870 4.640 0.001 0.000 0.250 43 D C 0.762 177.016 176.300 -0.077 0.000 1.166 43 D CA 1.429 55.371 54.000 -0.095 0.000 0.881 43 D CB 0.791 41.505 40.800 -0.143 0.000 1.164 43 D HN 0.806 nan 8.370 nan 0.000 0.467 44 G N 1.190 109.992 108.800 0.003 0.000 2.176 44 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 44 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 44 G C 0.807 175.694 174.900 -0.022 0.000 0.979 44 G CA 0.356 45.496 45.100 0.067 0.000 0.641 44 G HN 0.473 nan 8.290 nan 0.000 0.530 45 V N -0.566 119.236 119.914 -0.187 0.000 3.102 45 V HA 0.349 4.469 4.120 0.001 0.000 0.225 45 V C 2.326 178.317 176.094 -0.173 0.000 1.301 45 V CA 1.190 63.150 62.300 -0.566 0.000 1.308 45 V CB -0.024 31.468 31.823 -0.552 0.000 1.129 45 V HN 0.216 nan 8.190 nan 0.000 0.502 46 L N 0.182 121.362 121.223 -0.072 0.000 2.286 46 L HA 0.502 4.842 4.340 0.001 0.000 0.203 46 L C 1.091 177.977 176.870 0.026 0.000 1.068 46 L CA 0.926 55.786 54.840 0.034 0.000 0.811 46 L CB -0.035 42.072 42.059 0.080 0.000 0.989 46 L HN 0.298 nan 8.230 nan 0.000 0.467 47 A N -0.213 122.500 122.820 -0.178 0.000 2.330 47 A HA 0.290 4.611 4.320 0.001 0.000 0.327 47 A C -0.894 176.654 177.584 -0.060 0.000 1.155 47 A CA -0.409 51.469 52.037 -0.266 0.000 0.803 47 A CB 0.815 19.358 19.000 -0.761 0.000 1.208 47 A HN 0.087 nan 8.150 nan 0.000 0.477 48 D N 2.476 122.875 120.400 -0.002 0.000 2.608 48 D HA 0.077 4.717 4.640 0.001 0.000 0.224 48 D C 0.647 176.982 176.300 0.059 0.000 1.123 48 D CA -0.265 53.770 54.000 0.059 0.000 1.030 48 D CB -0.672 40.163 40.800 0.058 0.000 1.093 48 D HN 0.438 nan 8.370 nan 0.000 0.497 49 F N 2.178 122.108 119.950 -0.034 0.000 2.095 49 F HA -0.175 4.352 4.527 0.000 0.000 0.298 49 F C 1.907 177.801 175.800 0.157 0.000 1.104 49 F CA 1.396 59.410 58.000 0.024 0.000 1.232 49 F CB 0.349 39.346 39.000 -0.005 0.000 0.987 49 F HN 0.204 nan 8.300 nan 0.000 0.475 50 E N 0.277 120.685 120.200 0.347 0.000 2.031 50 E HA -0.160 4.190 4.350 0.001 0.000 0.193 50 E C 2.534 179.273 176.600 0.233 0.000 0.994 50 E CA 1.254 57.842 56.400 0.312 0.000 0.800 50 E CB -1.224 28.656 29.700 0.300 0.000 0.752 50 E HN 0.545 nan 8.360 nan 0.000 0.447 51 G N 1.001 109.893 108.800 0.154 0.000 2.440 51 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 51 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 51 G C 1.684 176.614 174.900 0.050 0.000 1.154 51 G CA 1.090 46.249 45.100 0.097 0.000 0.767 51 G HN 0.401 nan 8.290 nan 0.000 0.552 52 G N 0.321 109.122 108.800 0.002 0.000 2.402 52 G HA2 -0.138 3.822 3.960 0.001 0.000 0.216 52 G HA3 -0.138 3.822 3.960 0.001 0.000 0.216 52 G C 1.608 176.567 174.900 0.099 0.000 1.162 52 G CA 0.918 45.979 45.100 -0.065 0.000 0.777 52 G HN 0.372 nan 8.290 nan 0.000 0.539 53 F N 1.157 121.136 119.950 0.049 0.000 2.075 53 F HA -0.035 4.492 4.527 0.001 0.000 0.297 53 F C 2.250 178.107 175.800 0.096 0.000 1.113 53 F CA 1.455 59.511 58.000 0.094 0.000 1.218 53 F CB -0.468 38.435 39.000 -0.162 0.000 0.984 53 F HN 0.107 nan 8.300 nan 0.000 0.472 54 L N 1.127 122.312 121.223 -0.064 0.000 2.042 54 L HA -0.162 4.178 4.340 0.001 0.000 0.210 54 L C 2.655 179.424 176.870 -0.169 0.000 1.076 54 L CA 2.121 56.876 54.840 -0.141 0.000 0.749 54 L CB -1.011 41.104 42.059 0.095 0.000 0.893 54 L HN 0.271 nan 8.230 nan 0.000 0.432 55 R N -0.467 119.970 120.500 -0.105 0.000 2.073 55 R HA -0.184 4.156 4.340 0.001 0.000 0.234 55 R C 2.298 178.523 176.300 -0.126 0.000 1.134 55 R CA 1.884 57.921 56.100 -0.105 0.000 0.952 55 R CB -0.155 30.106 30.300 -0.065 0.000 0.850 55 R HN 0.354 nan 8.270 nan 0.000 0.433 56 K N -0.673 119.656 120.400 -0.118 0.000 2.155 56 K HA -0.115 4.206 4.320 0.001 0.000 0.203 56 K C 1.861 178.333 176.600 -0.215 0.000 1.052 56 K CA 1.101 57.312 56.287 -0.126 0.000 0.948 56 K CB -0.166 32.329 32.500 -0.008 0.000 0.728 56 K HN 0.137 nan 8.250 nan 0.000 0.448 57 F N 2.276 121.946 119.950 -0.466 0.000 2.075 57 F HA -0.182 4.345 4.527 0.001 0.000 0.297 57 F C 2.170 177.869 175.800 -0.168 0.000 1.113 57 F CA 1.462 59.226 58.000 -0.392 0.000 1.218 57 F CB 0.024 38.573 39.000 -0.753 0.000 0.984 57 F HN -0.156 nan 8.300 nan 0.000 0.472 58 R N 0.240 120.743 120.500 0.005 0.000 2.091 58 R HA -0.182 4.158 4.340 0.001 0.000 0.238 58 R C 2.387 178.588 176.300 -0.165 0.000 1.136 58 R CA 1.353 57.401 56.100 -0.086 0.000 0.959 58 R CB -0.973 29.183 30.300 -0.241 0.000 0.856 58 R HN 0.429 nan 8.270 nan 0.000 0.437 59 A N 0.929 123.632 122.820 -0.194 0.000 1.930 59 A HA -0.144 4.177 4.320 0.001 0.000 0.217 59 A C 2.139 179.558 177.584 -0.276 0.000 1.175 59 A CA 1.158 53.080 52.037 -0.192 0.000 0.627 59 A CB -0.337 18.565 19.000 -0.162 0.000 0.815 59 A HN 0.206 nan 8.150 nan 0.000 0.443 60 R N -2.250 117.988 120.500 -0.437 0.000 2.119 60 R HA 0.033 4.374 4.340 0.001 0.000 0.222 60 R C -0.540 175.267 176.300 -0.821 0.000 1.088 60 R CA 0.795 56.469 56.100 -0.709 0.000 0.984 60 R CB 0.012 29.691 30.300 -1.035 0.000 0.884 60 R HN 0.396 nan 8.270 nan 0.000 0.447 61 F N 0.622 120.327 119.950 -0.409 0.000 2.542 61 F HA 0.366 4.894 4.527 0.001 0.000 0.323 61 F C -1.822 173.835 175.800 -0.237 0.000 1.411 61 F CA -2.612 55.147 58.000 -0.402 0.000 1.124 61 F CB 1.792 40.337 39.000 -0.759 0.000 1.331 61 F HN -0.041 nan 8.300 nan 0.000 0.560 62 P HA -0.084 nan 4.420 nan 0.000 0.228 62 P C 0.417 177.774 177.300 0.094 0.000 1.151 62 P CA 1.221 64.338 63.100 0.029 0.000 0.770 62 P CB 0.452 32.147 31.700 -0.010 0.000 0.786 63 D N -1.589 118.870 120.400 0.098 0.000 2.369 63 D HA 0.052 4.693 4.640 0.001 0.000 0.211 63 D C 0.755 177.130 176.300 0.125 0.000 1.077 63 D CA 0.425 54.485 54.000 0.100 0.000 0.842 63 D CB 0.115 40.956 40.800 0.068 0.000 0.947 63 D HN 0.146 nan 8.370 nan 0.000 0.509 64 Q N 1.226 121.130 119.800 0.173 0.000 2.227 64 Q HA 0.347 4.687 4.340 0.001 0.000 0.245 64 Q C -2.131 174.072 176.000 0.338 0.000 0.926 64 Q CA -1.832 54.103 55.803 0.220 0.000 0.895 64 Q CB 0.859 29.730 28.738 0.222 0.000 1.230 64 Q HN 0.093 nan 8.270 nan 0.000 0.450 65 P HA 0.204 nan 4.420 nan 0.000 0.272 65 P C -0.861 176.613 177.300 0.290 0.000 1.230 65 P CA -0.023 63.160 63.100 0.138 0.000 0.788 65 P CB 0.363 32.055 31.700 -0.013 0.000 0.949 66 F N -1.025 118.978 119.950 0.089 0.000 2.675 66 F HA 0.708 5.235 4.527 0.001 0.000 0.324 66 F C -0.858 174.845 175.800 -0.162 0.000 1.106 66 F CA -1.608 56.400 58.000 0.014 0.000 0.970 66 F CB 0.900 40.044 39.000 0.240 0.000 1.385 66 F HN 0.006 nan 8.300 nan 0.000 0.489 67 I N 2.410 122.980 120.570 0.001 0.000 2.354 67 I HA 0.529 4.699 4.170 0.001 0.000 0.286 67 I C 0.242 176.540 176.117 0.300 0.000 1.007 67 I CA -0.936 60.348 61.300 -0.027 0.000 1.167 67 I CB 1.214 39.115 38.000 -0.167 0.000 1.320 67 I HN 0.930 nan 8.210 nan 0.000 0.458 68 A N 6.464 129.427 122.820 0.237 0.000 2.466 68 A HA 0.230 4.551 4.320 0.001 0.000 0.238 68 A C 1.289 179.009 177.584 0.226 0.000 1.074 68 A CA -0.066 52.157 52.037 0.309 0.000 0.774 68 A CB 0.360 19.489 19.000 0.215 0.000 1.015 68 A HN 0.877 nan 8.150 nan 0.000 0.498 69 L N 0.681 122.035 121.223 0.218 0.000 2.083 69 L HA -0.219 4.122 4.340 0.001 0.000 0.209 69 L C 2.601 179.565 176.870 0.156 0.000 1.083 69 L CA 2.137 57.091 54.840 0.190 0.000 0.752 69 L CB -0.670 41.489 42.059 0.167 0.000 0.899 69 L HN 1.058 nan 8.230 nan 0.000 0.433 70 E N 0.049 120.331 120.200 0.136 0.000 2.209 70 E HA -0.244 4.106 4.350 0.001 0.000 0.196 70 E C 0.835 177.516 176.600 0.134 0.000 0.993 70 E CA 1.566 58.043 56.400 0.128 0.000 0.819 70 E CB -0.128 29.637 29.700 0.107 0.000 0.745 70 E HN 0.478 nan 8.360 nan 0.000 0.477 71 D N 0.276 120.743 120.400 0.111 0.000 2.349 71 D HA 0.057 4.698 4.640 0.001 0.000 0.214 71 D C 0.126 176.485 176.300 0.098 0.000 1.063 71 D CA 0.007 54.054 54.000 0.078 0.000 0.847 71 D CB 0.110 40.926 40.800 0.026 0.000 0.933 71 D HN 0.014 nan 8.370 nan 0.000 0.513 72 R N 1.742 122.329 120.500 0.145 0.000 2.570 72 R HA 0.217 4.557 4.340 0.001 0.000 0.277 72 R C 0.359 176.767 176.300 0.181 0.000 1.039 72 R CA 0.225 56.429 56.100 0.174 0.000 1.065 72 R CB 0.678 31.111 30.300 0.222 0.000 0.964 72 R HN -0.061 nan 8.270 nan 0.000 0.428 73 R N 0.708 121.309 120.500 0.168 0.000 2.564 73 R HA 0.424 4.764 4.340 0.001 0.000 0.284 73 R C -0.328 176.075 176.300 0.171 0.000 1.031 73 R CA -0.478 55.727 56.100 0.174 0.000 0.904 73 R CB 2.098 32.472 30.300 0.123 0.000 1.199 73 R HN 0.883 nan 8.270 nan 0.000 0.443 74 G N 1.762 110.685 108.800 0.205 0.000 2.721 74 G HA2 -0.287 3.673 3.960 0.001 0.000 0.686 74 G HA3 -0.287 3.673 3.960 0.001 0.000 0.686 74 G C 0.170 175.071 174.900 0.002 0.000 1.236 74 G CA -0.173 45.029 45.100 0.169 0.000 0.786 74 G HN 0.543 nan 8.290 nan 0.000 0.616 75 F N 0.976 120.745 119.950 -0.302 0.000 2.091 75 F HA 0.076 4.603 4.527 0.000 0.000 0.299 75 F C 1.672 177.085 175.800 -0.646 0.000 1.103 75 F CA 1.781 59.304 58.000 -0.794 0.000 1.228 75 F CB -0.065 38.429 39.000 -0.842 0.000 0.984 75 F HN 0.487 nan 8.300 nan 0.000 0.477 76 W N 1.133 122.343 121.300 -0.149 0.000 2.581 76 W HA 0.335 4.996 4.660 0.000 0.000 0.359 76 W C 1.056 177.493 176.519 -0.136 0.000 1.167 76 W CA -0.651 56.581 57.345 -0.188 0.000 1.517 76 W CB 0.043 29.523 29.460 0.033 0.000 1.519 76 W HN -0.237 nan 8.180 nan 0.000 0.431 77 V N 2.116 121.987 119.914 -0.071 0.000 2.250 77 V HA -0.430 3.690 4.120 0.001 0.000 0.250 77 V C 2.391 178.612 176.094 0.212 0.000 1.060 77 V CA 2.730 65.046 62.300 0.027 0.000 1.030 77 V CB -1.076 30.621 31.823 -0.210 0.000 0.643 77 V HN 0.750 nan 8.190 nan 0.000 0.445 78 S N -0.287 115.590 115.700 0.296 0.000 2.382 78 S HA -0.269 4.202 4.470 0.001 0.000 0.228 78 S C 1.808 176.543 174.600 0.227 0.000 1.027 78 S CA 1.815 60.178 58.200 0.272 0.000 0.991 78 S CB -0.544 62.859 63.200 0.337 0.000 0.823 78 S HN 0.740 nan 8.310 nan 0.000 0.469 79 E N 0.976 121.309 120.200 0.222 0.000 2.072 79 E HA -0.182 4.168 4.350 0.001 0.000 0.191 79 E C 2.393 179.086 176.600 0.156 0.000 0.985 79 E CA 1.219 57.713 56.400 0.157 0.000 0.801 79 E CB -0.237 29.555 29.700 0.153 0.000 0.750 79 E HN 0.708 nan 8.360 nan 0.000 0.452 80 Q N -0.132 119.783 119.800 0.191 0.000 2.119 80 Q HA -0.180 4.160 4.340 0.001 0.000 0.201 80 Q C 1.679 177.734 176.000 0.091 0.000 0.972 80 Q CA 1.260 57.143 55.803 0.133 0.000 0.847 80 Q CB -0.019 28.799 28.738 0.134 0.000 0.903 80 Q HN 0.380 nan 8.270 nan 0.000 0.433 81 Y N -0.842 119.480 120.300 0.036 0.000 2.242 81 Y HA -0.102 4.449 4.550 0.001 0.000 0.291 81 Y C 2.307 178.218 175.900 0.019 0.000 1.137 81 Y CA 1.018 59.127 58.100 0.014 0.000 1.181 81 Y CB -0.271 38.187 38.460 -0.003 0.000 0.989 81 Y HN 0.282 nan 8.280 nan 0.000 0.527 82 G N -0.453 108.447 108.800 0.167 0.000 2.422 82 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 82 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 82 G C 1.665 176.595 174.900 0.049 0.000 1.140 82 G CA 0.623 45.778 45.100 0.091 0.000 0.775 82 G HN 0.253 nan 8.290 nan 0.000 0.545 83 R N -0.858 119.666 120.500 0.040 0.000 2.115 83 R HA 0.132 4.472 4.340 0.001 0.000 0.226 83 R C 2.353 178.645 176.300 -0.013 0.000 1.100 83 R CA 0.499 56.607 56.100 0.013 0.000 0.980 83 R CB -0.329 29.979 30.300 0.015 0.000 0.875 83 R HN 0.358 nan 8.270 nan 0.000 0.445 84 L N -0.102 121.097 121.223 -0.039 0.000 2.141 84 L HA 0.020 4.360 4.340 0.001 0.000 0.209 84 L C 0.365 177.209 176.870 -0.042 0.000 1.094 84 L CA 1.615 56.406 54.840 -0.081 0.000 0.763 84 L CB 0.059 42.002 42.059 -0.194 0.000 0.908 84 L HN -0.000 nan 8.230 nan 0.000 0.437 85 R N -1.439 119.057 120.500 -0.007 0.000 2.728 85 R HA 0.282 4.622 4.340 0.001 0.000 0.259 85 R C -2.769 173.544 176.300 0.021 0.000 1.057 85 R CA -1.443 54.661 56.100 0.008 0.000 0.908 85 R CB 1.261 31.572 30.300 0.018 0.000 1.259 85 R HN -0.240 nan 8.270 nan 0.000 0.472 86 P HA 0.144 nan 4.420 nan 0.000 0.267 86 P C 0.287 177.591 177.300 0.006 0.000 1.205 86 P CA 1.126 64.231 63.100 0.010 0.000 0.765 86 P CB 0.920 32.622 31.700 0.003 0.000 0.828 87 G N 2.182 110.985 108.800 0.005 0.000 2.199 87 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 87 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 87 G C 0.701 175.593 174.900 -0.013 0.000 0.982 87 G CA 0.050 45.143 45.100 -0.012 0.000 0.632 87 G HN 0.478 nan 8.290 nan 0.000 0.529 88 L N 1.428 122.674 121.223 0.038 0.000 2.217 88 L HA 0.234 4.574 4.340 0.001 0.000 0.211 88 L C 2.829 179.776 176.870 0.128 0.000 1.107 88 L CA 2.525 57.434 54.840 0.115 0.000 0.783 88 L CB -0.576 41.609 42.059 0.209 0.000 0.919 88 L HN 0.427 nan 8.230 nan 0.000 0.442 89 S N -0.466 115.289 115.700 0.090 0.000 2.359 89 S HA -0.216 4.254 4.470 0.001 0.000 0.224 89 S C 1.883 176.472 174.600 -0.018 0.000 1.035 89 S CA 1.613 59.850 58.200 0.062 0.000 1.018 89 S CB -0.042 63.193 63.200 0.059 0.000 0.876 89 S HN 0.476 nan 8.310 nan 0.000 0.448 90 E N 1.214 121.398 120.200 -0.026 0.000 2.110 90 E HA -0.019 4.332 4.350 0.001 0.000 0.193 90 E C 2.195 178.742 176.600 -0.089 0.000 0.988 90 E CA 1.052 57.418 56.400 -0.058 0.000 0.804 90 E CB -0.144 29.533 29.700 -0.038 0.000 0.745 90 E HN 0.540 nan 8.360 nan 0.000 0.458 91 K N 0.258 120.601 120.400 -0.096 0.000 2.057 91 K HA -0.022 4.298 4.320 0.001 0.000 0.206 91 K C 2.188 178.826 176.600 0.063 0.000 1.050 91 K CA 1.061 57.260 56.287 -0.147 0.000 0.935 91 K CB -0.197 31.946 32.500 -0.595 0.000 0.715 91 K HN 0.125 nan 8.250 nan 0.000 0.439 92 A N 1.756 124.609 122.820 0.055 0.000 1.865 92 A HA -0.188 4.132 4.320 0.001 0.000 0.217 92 A C 2.150 179.278 177.584 -0.759 0.000 1.191 92 A CA 1.490 53.486 52.037 -0.069 0.000 0.623 92 A CB -0.718 18.098 19.000 -0.306 0.000 0.826 92 A HN 0.191 nan 8.150 nan 0.000 0.444 93 I N 0.819 120.885 120.570 -0.839 0.000 2.264 93 I HA -0.287 3.883 4.170 0.001 0.000 0.248 93 I C 2.832 178.432 176.117 -0.862 0.000 1.111 93 I CA 1.657 62.254 61.300 -1.171 0.000 1.382 93 I CB -0.263 37.503 38.000 -0.391 0.000 1.060 93 I HN 0.529 nan 8.210 nan 0.000 0.418 94 S N 0.930 116.402 115.700 -0.381 0.000 2.442 94 S HA -0.134 4.336 4.470 0.001 0.000 0.236 94 S C 1.954 176.439 174.600 -0.191 0.000 1.007 94 S CA 0.744 58.836 58.200 -0.179 0.000 0.965 94 S CB -0.451 62.748 63.200 -0.001 0.000 0.773 94 S HN 0.300 nan 8.310 nan 0.000 0.504 95 I N 1.360 121.769 120.570 -0.267 0.000 2.163 95 I HA -0.036 4.134 4.170 0.001 0.000 0.240 95 I C 2.540 178.384 176.117 -0.454 0.000 1.081 95 I CA 1.106 62.255 61.300 -0.251 0.000 1.353 95 I CB -1.814 36.118 38.000 -0.114 0.000 1.054 95 I HN 0.709 nan 8.210 nan 0.000 0.407 96 W N 1.597 122.559 121.300 -0.564 0.000 2.905 96 W HA 0.121 4.781 4.660 0.000 0.000 0.251 96 W C 1.669 178.157 176.519 -0.052 0.000 1.305 96 W CA -0.043 56.798 57.345 -0.840 0.000 1.465 96 W CB -1.359 27.673 29.460 -0.714 0.000 1.122 96 W HN 0.085 nan 8.180 nan 0.000 0.659 97 E N 0.951 121.216 120.200 0.107 0.000 2.427 97 E HA -0.003 4.347 4.350 0.001 0.000 0.196 97 E C 0.435 177.233 176.600 0.330 0.000 1.028 97 E CA 0.374 56.944 56.400 0.284 0.000 0.864 97 E CB 0.033 29.818 29.700 0.141 0.000 0.813 97 E HN 0.069 nan 8.360 nan 0.000 0.514 98 S N 1.392 117.194 115.700 0.169 0.000 2.580 98 S HA 0.076 4.546 4.470 0.001 0.000 0.274 98 S C 0.169 174.771 174.600 0.003 0.000 1.329 98 S CA -0.435 57.820 58.200 0.091 0.000 1.036 98 S CB 1.169 64.376 63.200 0.012 0.000 0.919 98 S HN 0.109 nan 8.310 nan 0.000 0.515 99 K N 1.797 121.928 120.400 -0.448 0.000 2.527 99 K HA -0.078 4.243 4.320 0.001 0.000 0.278 99 K C 0.228 176.751 176.600 -0.129 0.000 0.981 99 K CA 0.406 56.259 56.287 -0.724 0.000 1.009 99 K CB 0.035 32.066 32.500 -0.782 0.000 0.895 99 K HN 0.670 nan 8.250 nan 0.000 0.493 100 N N 1.560 120.287 118.700 0.045 0.000 2.972 100 N HA -0.269 4.472 4.740 0.001 0.000 0.225 100 N C 0.633 176.273 175.510 0.216 0.000 0.883 100 N CA 1.394 54.560 53.050 0.193 0.000 1.010 100 N CB -1.454 37.112 38.487 0.132 0.000 1.052 100 N HN 0.610 nan 8.380 nan 0.000 0.598 101 F N 1.132 121.128 119.950 0.077 0.000 2.069 101 F HA -0.040 4.488 4.527 0.001 0.000 0.298 101 F C 2.119 177.874 175.800 -0.075 0.000 1.113 101 F CA 1.800 59.772 58.000 -0.046 0.000 1.214 101 F CB -0.515 38.398 39.000 -0.144 0.000 0.978 101 F HN 0.022 nan 8.300 nan 0.000 0.474 102 F N -0.998 119.070 119.950 0.197 0.000 2.186 102 F HA -0.112 4.415 4.527 0.000 0.000 0.299 102 F C 2.243 178.067 175.800 0.041 0.000 1.090 102 F CA 1.320 59.340 58.000 0.033 0.000 1.307 102 F CB -1.176 37.953 39.000 0.215 0.000 1.019 102 F HN 0.048 nan 8.300 nan 0.000 0.489 103 F N 1.349 121.449 119.950 0.251 0.000 2.171 103 F HA -0.140 4.387 4.527 0.000 0.000 0.300 103 F C 1.964 177.949 175.800 0.308 0.000 1.090 103 F CA 1.582 59.759 58.000 0.295 0.000 1.293 103 F CB -0.458 38.661 39.000 0.198 0.000 1.013 103 F HN -0.003 nan 8.300 nan 0.000 0.486 104 E N 0.415 120.635 120.200 0.033 0.000 2.489 104 E HA 0.077 4.427 4.350 0.001 0.000 0.193 104 E C 0.335 176.878 176.600 -0.094 0.000 1.057 104 E CA -0.254 56.104 56.400 -0.070 0.000 0.866 104 E CB -0.006 29.689 29.700 -0.008 0.000 0.916 104 E HN 0.316 nan 8.360 nan 0.000 0.500 105 L N 2.374 123.520 121.223 -0.128 0.000 2.490 105 L HA 0.001 4.341 4.340 0.001 0.000 0.274 105 L C 0.843 177.810 176.870 0.163 0.000 1.201 105 L CA 0.261 55.020 54.840 -0.134 0.000 0.869 105 L CB 0.256 42.130 42.059 -0.308 0.000 1.123 105 L HN 0.024 nan 8.230 nan 0.000 0.484 106 E N 3.882 124.116 120.200 0.056 0.000 2.331 106 E HA 0.268 4.618 4.350 0.001 0.000 0.272 106 E C -2.183 174.473 176.600 0.092 0.000 1.036 106 E CA -1.897 54.540 56.400 0.062 0.000 0.864 106 E CB 0.854 30.556 29.700 0.004 0.000 1.035 106 E HN 0.274 nan 8.360 nan 0.000 0.408 107 P HA 0.050 nan 4.420 nan 0.000 0.269 107 P C -0.066 177.235 177.300 0.001 0.000 1.209 107 P CA 0.027 63.113 63.100 -0.024 0.000 0.776 107 P CB 0.483 31.907 31.700 -0.458 0.000 0.876 108 L N 4.268 125.534 121.223 0.072 0.000 2.452 108 L HA 0.234 4.575 4.340 0.001 0.000 0.267 108 L C -1.801 175.145 176.870 0.128 0.000 1.188 108 L CA -1.776 53.146 54.840 0.137 0.000 0.821 108 L CB -0.323 41.883 42.059 0.246 0.000 1.102 108 L HN 0.260 nan 8.230 nan 0.000 0.470 109 P HA 0.029 nan 4.420 nan 0.000 0.262 109 P C 0.675 178.089 177.300 0.190 0.000 1.182 109 P CA 0.781 63.955 63.100 0.123 0.000 0.761 109 P CB 0.634 32.410 31.700 0.126 0.000 0.795 110 G N 2.587 111.443 108.800 0.092 0.000 2.212 110 G HA2 -0.367 3.594 3.960 0.001 0.000 0.266 110 G HA3 -0.367 3.594 3.960 0.001 0.000 0.266 110 G C 1.181 176.010 174.900 -0.118 0.000 0.978 110 G CA 0.561 45.717 45.100 0.095 0.000 0.632 110 G HN 0.682 nan 8.290 nan 0.000 0.537 111 A N -0.218 122.463 122.820 -0.232 0.000 1.873 111 A HA 0.319 4.640 4.320 0.001 0.000 0.215 111 A C 2.588 179.802 177.584 -0.616 0.000 1.186 111 A CA 2.590 54.156 52.037 -0.785 0.000 0.616 111 A CB -0.515 18.286 19.000 -0.332 0.000 0.823 111 A HN 1.058 nan 8.150 nan 0.000 0.442 112 V N 0.182 119.865 119.914 -0.385 0.000 2.307 112 V HA -0.252 3.868 4.120 0.001 0.000 0.245 112 V C 2.551 178.466 176.094 -0.298 0.000 1.045 112 V CA 2.248 64.303 62.300 -0.409 0.000 1.024 112 V CB -0.709 30.739 31.823 -0.625 0.000 0.651 112 V HN 0.751 nan 8.190 nan 0.000 0.449 113 E N 0.308 120.356 120.200 -0.253 0.000 2.077 113 E HA -0.227 4.124 4.350 0.001 0.000 0.193 113 E C 2.251 178.755 176.600 -0.159 0.000 0.989 113 E CA 1.427 57.737 56.400 -0.150 0.000 0.800 113 E CB -0.162 29.497 29.700 -0.067 0.000 0.746 113 E HN 0.547 nan 8.360 nan 0.000 0.452 114 A N 0.623 123.257 122.820 -0.311 0.000 1.877 114 A HA -0.133 4.187 4.320 0.001 0.000 0.216 114 A C 2.417 179.532 177.584 -0.781 0.000 1.186 114 A CA 1.505 53.227 52.037 -0.525 0.000 0.620 114 A CB -0.703 17.775 19.000 -0.871 0.000 0.822 114 A HN 0.226 nan 8.150 nan 0.000 0.443 115 V N 0.073 119.527 119.914 -0.767 0.000 2.427 115 V HA -0.247 3.873 4.120 0.001 0.000 0.248 115 V C 2.434 178.353 176.094 -0.292 0.000 1.051 115 V CA 2.261 64.216 62.300 -0.575 0.000 1.048 115 V CB -0.656 30.841 31.823 -0.543 0.000 0.666 115 V HN 0.533 nan 8.190 nan 0.000 0.456 116 K N -0.090 120.217 120.400 -0.155 0.000 2.026 116 K HA -0.251 4.069 4.320 0.001 0.000 0.208 116 K C 2.250 178.839 176.600 -0.017 0.000 1.048 116 K CA 1.940 58.188 56.287 -0.065 0.000 0.929 116 K CB -0.174 32.297 32.500 -0.049 0.000 0.713 116 K HN 0.547 nan 8.250 nan 0.000 0.439 117 E N 0.957 121.154 120.200 -0.004 0.000 2.051 117 E HA -0.215 4.135 4.350 0.001 0.000 0.192 117 E C 2.104 178.810 176.600 0.177 0.000 0.991 117 E CA 1.058 57.538 56.400 0.132 0.000 0.799 117 E CB -0.006 29.868 29.700 0.290 0.000 0.748 117 E HN 0.209 nan 8.360 nan 0.000 0.449 118 M N 0.303 119.914 119.600 0.018 0.000 2.080 118 M HA -0.203 4.278 4.480 0.001 0.000 0.260 118 M C 2.221 178.571 176.300 0.083 0.000 1.068 118 M CA 1.997 57.328 55.300 0.053 0.000 1.109 118 M CB -0.141 32.266 32.600 -0.321 0.000 1.342 118 M HN 0.239 nan 8.290 nan 0.000 0.405 119 A N -0.336 122.506 122.820 0.036 0.000 1.972 119 A HA -0.148 4.173 4.320 0.001 0.000 0.219 119 A C 2.126 179.755 177.584 0.074 0.000 1.169 119 A CA 1.954 54.033 52.037 0.071 0.000 0.635 119 A CB -0.933 18.187 19.000 0.200 0.000 0.810 119 A HN 0.733 nan 8.150 nan 0.000 0.446 120 S N -0.653 115.100 115.700 0.087 0.000 2.522 120 S HA 0.202 4.672 4.470 0.001 0.000 0.227 120 S C 0.620 175.271 174.600 0.084 0.000 0.986 120 S CA -0.290 57.958 58.200 0.079 0.000 0.929 120 S CB -0.682 62.564 63.200 0.077 0.000 0.769 120 S HN 0.378 nan 8.310 nan 0.000 0.529 121 L N 2.475 123.763 121.223 0.110 0.000 2.461 121 L HA 0.185 4.525 4.340 0.001 0.000 0.272 121 L C 0.679 177.598 176.870 0.080 0.000 1.197 121 L CA -0.562 54.344 54.840 0.111 0.000 0.836 121 L CB 0.311 42.464 42.059 0.157 0.000 1.105 121 L HN 0.285 nan 8.230 nan 0.000 0.477 122 Q N 2.907 122.747 119.800 0.066 0.000 2.349 122 Q HA -0.045 4.295 4.340 0.001 0.000 0.287 122 Q C 0.224 176.259 176.000 0.058 0.000 1.044 122 Q CA 0.196 56.030 55.803 0.053 0.000 0.918 122 Q CB 0.087 28.851 28.738 0.044 0.000 1.242 122 Q HN 0.572 nan 8.270 nan 0.000 0.405 123 N N 0.431 119.161 118.700 0.050 0.000 2.721 123 N HA -0.145 4.595 4.740 0.001 0.000 0.249 123 N C -1.066 174.485 175.510 0.068 0.000 1.072 123 N CA 1.157 54.239 53.050 0.054 0.000 0.710 123 N CB -1.221 37.297 38.487 0.051 0.000 0.993 123 N HN 0.489 nan 8.380 nan 0.000 0.547 124 T N 0.479 115.073 114.554 0.068 0.000 3.031 124 T HA 0.260 4.611 4.350 0.001 0.000 0.305 124 T C -0.947 173.783 174.700 0.051 0.000 0.985 124 T CA -0.697 61.452 62.100 0.082 0.000 1.008 124 T CB 2.122 71.056 68.868 0.110 0.000 1.005 124 T HN -0.089 nan 8.240 nan 0.000 0.444 125 D N 2.356 122.793 120.400 0.061 0.000 2.308 125 D HA 0.506 5.147 4.640 0.001 0.000 0.242 125 D C -0.492 175.806 176.300 -0.004 0.000 1.059 125 D CA -0.282 53.719 54.000 0.002 0.000 0.830 125 D CB 2.120 42.989 40.800 0.115 0.000 1.161 125 D HN 0.212 nan 8.370 nan 0.000 0.494 126 V N 3.203 122.998 119.914 -0.198 0.000 2.459 126 V HA 0.477 4.597 4.120 0.001 0.000 0.295 126 V C -0.480 175.336 176.094 -0.463 0.000 1.029 126 V CA -0.655 61.550 62.300 -0.157 0.000 0.874 126 V CB 0.887 32.664 31.823 -0.077 0.000 0.985 126 V HN 0.325 nan 8.190 nan 0.000 0.438 127 F N 3.921 123.805 119.950 -0.109 0.000 2.532 127 F HA 0.616 5.143 4.527 0.001 0.000 0.321 127 F C 0.144 175.877 175.800 -0.111 0.000 1.089 127 F CA -0.733 57.182 58.000 -0.141 0.000 0.926 127 F CB 1.771 40.708 39.000 -0.105 0.000 1.168 127 F HN 0.242 nan 8.300 nan 0.000 0.459 128 I N 2.938 123.531 120.570 0.038 0.000 2.325 128 I HA 0.237 4.407 4.170 0.001 0.000 0.291 128 I C -0.704 175.406 176.117 -0.011 0.000 1.019 128 I CA -0.377 60.919 61.300 -0.008 0.000 1.302 128 I CB 1.009 38.993 38.000 -0.027 0.000 1.401 128 I HN 0.504 nan 8.210 nan 0.000 0.485 129 C N 5.851 125.122 119.300 -0.047 0.000 2.301 129 C HA 0.713 5.173 4.460 0.001 0.000 0.323 129 C C 0.065 174.990 174.990 -0.108 0.000 1.265 129 C CA -0.006 58.969 59.018 -0.073 0.000 1.503 129 C CB 0.524 28.206 27.740 -0.095 0.000 2.195 129 C HN 0.864 nan 8.230 nan 0.000 0.477 130 T N 3.667 118.160 114.554 -0.103 0.000 2.916 130 T HA 0.607 4.957 4.350 0.001 0.000 0.305 130 T C -0.817 173.822 174.700 -0.101 0.000 1.119 130 T CA -0.176 61.853 62.100 -0.119 0.000 1.008 130 T CB 1.397 70.184 68.868 -0.134 0.000 1.129 130 T HN 0.656 nan 8.240 nan 0.000 0.480 131 S N 5.669 121.306 115.700 -0.105 0.000 2.448 131 S HA 0.540 5.010 4.470 0.001 0.000 0.320 131 S C -2.309 172.248 174.600 -0.071 0.000 1.071 131 S CA -0.918 57.241 58.200 -0.069 0.000 1.113 131 S CB 1.105 64.269 63.200 -0.060 0.000 0.972 131 S HN 0.679 nan 8.310 nan 0.000 0.465 132 P HA 0.253 nan 4.420 nan 0.000 0.272 132 P C 0.188 177.507 177.300 0.031 0.000 1.230 132 P CA -0.608 62.459 63.100 -0.055 0.000 0.788 132 P CB 0.444 32.150 31.700 0.010 0.000 0.949 133 I N -1.219 119.392 120.570 0.068 0.000 3.269 133 I HA 0.116 4.286 4.170 0.001 0.000 0.287 133 I C 1.462 177.712 176.117 0.222 0.000 1.152 133 I CA -0.574 60.846 61.300 0.199 0.000 1.263 133 I CB 0.069 38.287 38.000 0.363 0.000 1.439 133 I HN 0.229 nan 8.210 nan 0.000 0.637 134 K N 0.517 121.062 120.400 0.243 0.000 2.057 134 K HA 0.044 4.364 4.320 0.001 0.000 0.207 134 K C 0.873 177.611 176.600 0.230 0.000 1.049 134 K CA 1.198 57.620 56.287 0.225 0.000 0.931 134 K CB -0.087 32.525 32.500 0.186 0.000 0.714 134 K HN 0.522 nan 8.250 nan 0.000 0.440 135 M N 1.858 121.560 119.600 0.169 0.000 2.194 135 M HA 0.050 4.530 4.480 0.001 0.000 0.347 135 M C -0.343 175.967 176.300 0.016 0.000 1.439 135 M CA 0.041 55.337 55.300 -0.008 0.000 1.131 135 M CB 0.145 32.764 32.600 0.031 0.000 1.733 135 M HN 0.104 nan 8.290 nan 0.000 0.467 136 F N 2.306 122.283 119.950 0.046 0.000 2.653 136 F HA 0.316 4.843 4.527 0.000 0.000 0.304 136 F C 1.323 177.112 175.800 -0.019 0.000 1.092 136 F CA -0.507 57.516 58.000 0.038 0.000 1.279 136 F CB -0.400 38.621 39.000 0.035 0.000 1.044 136 F HN 0.418 nan 8.300 nan 0.000 0.564 137 K N 0.907 121.136 120.400 -0.285 0.000 2.057 137 K HA -0.135 4.186 4.320 0.001 0.000 0.207 137 K C 0.917 177.348 176.600 -0.283 0.000 1.049 137 K CA 2.233 58.267 56.287 -0.422 0.000 0.931 137 K CB -0.420 31.524 32.500 -0.927 0.000 0.714 137 K HN 0.468 nan 8.250 nan 0.000 0.440 138 Y N -2.294 118.153 120.300 0.246 0.000 2.589 138 Y HA 0.146 4.696 4.550 0.000 0.000 0.271 138 Y C 2.340 178.463 175.900 0.371 0.000 1.107 138 Y CA -0.234 58.072 58.100 0.343 0.000 1.273 138 Y CB -0.954 37.724 38.460 0.363 0.000 1.266 138 Y HN 0.184 nan 8.280 nan 0.000 0.504 139 C N 2.508 122.059 119.300 0.419 0.000 2.413 139 C HA -0.075 4.385 4.460 0.001 0.000 0.278 139 C C -0.198 174.855 174.990 0.105 0.000 1.224 139 C CA 1.436 60.546 59.018 0.154 0.000 1.732 139 C CB -1.247 26.459 27.740 -0.058 0.000 2.050 139 C HN 0.295 nan 8.230 nan 0.000 0.463 140 P HA -0.149 nan 4.420 nan 0.000 0.215 140 P C 1.488 179.029 177.300 0.401 0.000 1.157 140 P CA 1.780 65.036 63.100 0.261 0.000 0.868 140 P CB -0.477 31.378 31.700 0.258 0.000 0.788 141 Y N 1.479 121.940 120.300 0.268 0.000 2.114 141 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 141 Y C 1.994 178.090 175.900 0.327 0.000 1.165 141 Y CA 1.733 59.987 58.100 0.257 0.000 1.148 141 Y CB -1.021 37.556 38.460 0.196 0.000 0.972 141 Y HN 0.016 nan 8.280 nan 0.000 0.504 142 E N -0.093 120.121 120.200 0.024 0.000 2.204 142 E HA -0.167 4.183 4.350 0.001 0.000 0.194 142 E C 2.102 178.836 176.600 0.224 0.000 0.989 142 E CA 1.069 57.484 56.400 0.025 0.000 0.824 142 E CB -0.071 29.863 29.700 0.389 0.000 0.756 142 E HN 0.524 nan 8.360 nan 0.000 0.477 143 K N -0.021 120.486 120.400 0.178 0.000 2.057 143 K HA -0.123 4.197 4.320 0.001 0.000 0.206 143 K C 1.875 178.573 176.600 0.164 0.000 1.050 143 K CA 1.071 57.437 56.287 0.131 0.000 0.935 143 K CB -0.114 32.358 32.500 -0.047 0.000 0.715 143 K HN 0.131 nan 8.250 nan 0.000 0.439 144 Y N 0.808 121.173 120.300 0.108 0.000 2.181 144 Y HA -0.234 4.316 4.550 0.001 0.000 0.288 144 Y C 2.455 178.434 175.900 0.133 0.000 1.146 144 Y CA 1.392 59.564 58.100 0.121 0.000 1.164 144 Y CB -0.438 38.077 38.460 0.091 0.000 0.982 144 Y HN 0.091 nan 8.280 nan 0.000 0.515 145 A N -1.009 121.913 122.820 0.170 0.000 1.933 145 A HA -0.248 4.073 4.320 0.001 0.000 0.218 145 A C 2.008 179.837 177.584 0.408 0.000 1.175 145 A CA 1.540 53.663 52.037 0.144 0.000 0.628 145 A CB -1.326 17.538 19.000 -0.227 0.000 0.814 145 A HN 0.732 nan 8.150 nan 0.000 0.444 146 W N 0.280 121.754 121.300 0.290 0.000 2.381 146 W HA -0.138 4.523 4.660 0.001 0.000 0.301 146 W C 2.058 178.710 176.519 0.221 0.000 1.205 146 W CA 2.070 59.547 57.345 0.219 0.000 1.285 146 W CB -0.129 29.447 29.460 0.192 0.000 1.133 146 W HN 0.106 nan 8.180 nan 0.000 0.521 147 V N 0.544 120.791 119.914 0.555 0.000 2.343 147 V HA -0.315 3.805 4.120 0.001 0.000 0.247 147 V C 2.194 178.467 176.094 0.299 0.000 1.051 147 V CA 2.353 64.956 62.300 0.506 0.000 1.036 147 V CB -0.943 31.113 31.823 0.389 0.000 0.654 147 V HN 0.287 nan 8.190 nan 0.000 0.451 148 E N 0.564 120.893 120.200 0.216 0.000 2.077 148 E HA -0.314 4.036 4.350 0.001 0.000 0.193 148 E C 2.295 178.878 176.600 -0.029 0.000 0.989 148 E CA 1.822 58.297 56.400 0.126 0.000 0.800 148 E CB -0.105 29.672 29.700 0.128 0.000 0.746 148 E HN 0.600 nan 8.360 nan 0.000 0.452 149 K N -0.632 119.683 120.400 -0.142 0.000 2.009 149 K HA -0.209 4.111 4.320 0.001 0.000 0.210 149 K C 1.827 178.003 176.600 -0.707 0.000 1.049 149 K CA 1.897 57.907 56.287 -0.462 0.000 0.929 149 K CB -0.212 31.867 32.500 -0.701 0.000 0.714 149 K HN 0.182 nan 8.250 nan 0.000 0.440 150 Y N -1.620 118.343 120.300 -0.562 0.000 2.476 150 Y HA 0.097 4.648 4.550 0.001 0.000 0.283 150 Y C 1.172 176.483 175.900 -0.981 0.000 1.109 150 Y CA 0.495 58.060 58.100 -0.893 0.000 1.246 150 Y CB 0.429 38.071 38.460 -1.363 0.000 1.068 150 Y HN 0.029 nan 8.280 nan 0.000 0.552 151 F N -1.135 118.691 119.950 -0.207 0.000 2.784 151 F HA 0.510 5.037 4.527 0.000 0.000 0.323 151 F C 1.146 176.872 175.800 -0.124 0.000 1.085 151 F CA 0.210 58.036 58.000 -0.290 0.000 1.196 151 F CB 0.529 39.171 39.000 -0.596 0.000 1.053 151 F HN -0.079 nan 8.300 nan 0.000 0.578 152 G N 1.060 109.905 108.800 0.075 0.000 2.690 152 G HA2 -0.148 3.812 3.960 0.001 0.000 0.686 152 G HA3 -0.148 3.812 3.960 0.001 0.000 0.686 152 G C -2.193 172.795 174.900 0.147 0.000 1.277 152 G CA -0.852 44.294 45.100 0.077 0.000 0.799 152 G HN -0.052 nan 8.290 nan 0.000 0.613 153 P HA -0.064 nan 4.420 nan 0.000 0.217 153 P C 1.243 178.620 177.300 0.128 0.000 1.151 153 P CA 1.763 64.931 63.100 0.113 0.000 0.849 153 P CB 0.057 31.802 31.700 0.074 0.000 0.787 154 D N -2.086 118.388 120.400 0.124 0.000 2.264 154 D HA -0.087 4.553 4.640 0.001 0.000 0.208 154 D C 1.510 177.868 176.300 0.097 0.000 0.966 154 D CA 0.702 54.760 54.000 0.095 0.000 0.864 154 D CB -0.755 40.094 40.800 0.082 0.000 0.933 154 D HN 0.201 nan 8.370 nan 0.000 0.499 155 F N 0.581 120.542 119.950 0.018 0.000 2.661 155 F HA 0.065 4.592 4.527 0.000 0.000 0.298 155 F C 1.955 177.743 175.800 -0.020 0.000 1.137 155 F CA 0.228 58.211 58.000 -0.027 0.000 1.454 155 F CB 0.109 39.109 39.000 -0.000 0.000 1.103 155 F HN -0.106 nan 8.300 nan 0.000 0.577 156 L N -0.293 121.021 121.223 0.152 0.000 2.127 156 L HA -0.238 4.102 4.340 0.001 0.000 0.211 156 L C 1.995 178.908 176.870 0.072 0.000 1.089 156 L CA 1.379 56.311 54.840 0.153 0.000 0.757 156 L CB -0.676 41.521 42.059 0.230 0.000 0.899 156 L HN 0.137 nan 8.230 nan 0.000 0.434 157 E N -0.226 119.969 120.200 -0.008 0.000 2.331 157 E HA -0.219 4.131 4.350 0.001 0.000 0.199 157 E C 1.642 178.172 176.600 -0.116 0.000 1.008 157 E CA 0.675 57.050 56.400 -0.041 0.000 0.843 157 E CB 0.032 29.679 29.700 -0.087 0.000 0.761 157 E HN 0.491 nan 8.360 nan 0.000 0.507 158 Q N -0.283 119.335 119.800 -0.304 0.000 2.319 158 Q HA 0.178 4.518 4.340 0.001 0.000 0.202 158 Q C 0.348 176.276 176.000 -0.120 0.000 0.896 158 Q CA 0.163 55.683 55.803 -0.472 0.000 0.942 158 Q CB 0.582 28.668 28.738 -1.086 0.000 1.083 158 Q HN 0.321 nan 8.270 nan 0.000 0.510 159 I N 1.110 121.653 120.570 -0.044 0.000 2.395 159 I HA 0.142 4.312 4.170 0.001 0.000 0.289 159 I C -0.242 175.897 176.117 0.038 0.000 1.023 159 I CA -0.568 60.705 61.300 -0.046 0.000 1.350 159 I CB 1.328 39.185 38.000 -0.239 0.000 1.409 159 I HN -0.303 nan 8.210 nan 0.000 0.507 160 V N 7.680 127.609 119.914 0.025 0.000 2.407 160 V HA 0.365 4.485 4.120 0.001 0.000 0.291 160 V C -0.058 176.024 176.094 -0.020 0.000 1.018 160 V CA -0.558 61.752 62.300 0.016 0.000 0.842 160 V CB 1.615 33.433 31.823 -0.009 0.000 0.996 160 V HN 0.465 nan 8.190 nan 0.000 0.426 161 L N 4.549 125.774 121.223 0.004 0.000 2.272 161 L HA 0.739 5.079 4.340 0.001 0.000 0.289 161 L C 0.028 176.899 176.870 0.002 0.000 1.032 161 L CA 0.139 54.977 54.840 -0.003 0.000 0.810 161 L CB 1.661 43.749 42.059 0.048 0.000 1.205 161 L HN 0.738 nan 8.230 nan 0.000 0.422 162 T N 2.067 116.611 114.554 -0.016 0.000 2.942 162 T HA 0.207 4.557 4.350 0.001 0.000 0.327 162 T C 0.364 175.055 174.700 -0.015 0.000 1.360 162 T CA -0.583 61.511 62.100 -0.011 0.000 1.055 162 T CB 1.920 70.780 68.868 -0.013 0.000 1.261 162 T HN 0.742 nan 8.240 nan 0.000 0.485 163 R N 1.553 122.053 120.500 0.001 0.000 2.240 163 R HA 0.112 4.452 4.340 0.001 0.000 0.203 163 R C -0.262 176.037 176.300 -0.001 0.000 1.011 163 R CA 0.541 56.645 56.100 0.007 0.000 1.007 163 R CB 0.229 30.548 30.300 0.031 0.000 0.911 163 R HN 0.526 nan 8.270 nan 0.000 0.468 164 D N 0.527 120.929 120.400 0.003 0.000 2.453 164 D HA 0.122 4.762 4.640 0.001 0.000 0.238 164 D C -0.214 176.106 176.300 0.034 0.000 1.088 164 D CA -0.289 53.720 54.000 0.016 0.000 0.854 164 D CB 1.566 42.377 40.800 0.018 0.000 1.076 164 D HN -0.014 nan 8.370 nan 0.000 0.533 165 K N 1.026 121.458 120.400 0.053 0.000 2.365 165 K HA -0.023 4.297 4.320 0.001 0.000 0.197 165 K C 1.760 178.584 176.600 0.373 0.000 1.042 165 K CA 0.750 57.105 56.287 0.113 0.000 0.987 165 K CB 0.266 32.737 32.500 -0.050 0.000 0.779 165 K HN 0.462 nan 8.250 nan 0.000 0.484 166 T N -0.990 113.743 114.554 0.297 0.000 2.962 166 T HA -0.062 4.288 4.350 0.001 0.000 0.270 166 T C 1.869 176.580 174.700 0.019 0.000 1.088 166 T CA 0.943 63.142 62.100 0.165 0.000 1.127 166 T CB -0.381 68.490 68.868 0.004 0.000 0.883 166 T HN 0.091 nan 8.240 nan 0.000 0.493 167 V N -0.738 119.205 119.914 0.048 0.000 3.623 167 V HA 0.436 4.557 4.120 0.001 0.000 0.271 167 V C 0.523 176.626 176.094 0.014 0.000 1.248 167 V CA -0.632 61.668 62.300 -0.000 0.000 1.156 167 V CB -0.751 31.067 31.823 -0.009 0.000 0.870 167 V HN 0.302 nan 8.190 nan 0.000 0.453 168 V N 2.637 122.606 119.914 0.091 0.000 2.394 168 V HA 0.549 4.669 4.120 0.001 0.000 0.282 168 V C 0.528 176.709 176.094 0.144 0.000 1.031 168 V CA 0.279 62.620 62.300 0.069 0.000 0.881 168 V CB 1.272 33.127 31.823 0.054 0.000 0.982 168 V HN 0.633 nan 8.190 nan 0.000 0.451 169 S N 3.884 119.602 115.700 0.030 0.000 2.508 169 S HA 0.934 5.404 4.470 0.001 0.000 0.284 169 S C -0.245 174.405 174.600 0.083 0.000 1.192 169 S CA 0.060 58.281 58.200 0.036 0.000 1.070 169 S CB 1.834 65.013 63.200 -0.036 0.000 1.004 169 S HN 1.589 nan 8.310 nan 0.000 0.493 170 A N 1.711 124.637 122.820 0.175 0.000 2.515 170 A HA 0.531 4.851 4.320 0.001 0.000 0.292 170 A C -0.164 177.543 177.584 0.204 0.000 1.065 170 A CA -0.635 51.503 52.037 0.169 0.000 0.641 170 A CB -0.020 19.087 19.000 0.177 0.000 1.306 170 A HN 0.693 nan 8.150 nan 0.000 0.441 171 D N -0.530 119.973 120.400 0.171 0.000 2.183 171 D HA 0.166 4.807 4.640 0.001 0.000 0.205 171 D C 0.067 176.492 176.300 0.208 0.000 0.962 171 D CA 1.344 55.441 54.000 0.163 0.000 0.849 171 D CB 0.298 41.173 40.800 0.125 0.000 0.978 171 D HN 0.353 nan 8.370 nan 0.000 0.488 172 L N 0.746 122.088 121.223 0.198 0.000 2.422 172 L HA 0.394 4.734 4.340 0.001 0.000 0.264 172 L C -1.362 175.541 176.870 0.055 0.000 0.984 172 L CA -0.952 53.986 54.840 0.163 0.000 0.819 172 L CB 3.044 45.183 42.059 0.134 0.000 1.330 172 L HN -0.159 nan 8.230 nan 0.000 0.410 173 L N 3.983 125.166 121.223 -0.067 0.000 2.372 173 L HA 0.602 4.943 4.340 0.001 0.000 0.274 173 L C -1.128 175.668 176.870 -0.122 0.000 0.988 173 L CA 0.027 54.672 54.840 -0.325 0.000 0.833 173 L CB 1.457 42.884 42.059 -1.052 0.000 1.236 173 L HN 0.390 nan 8.230 nan 0.000 0.410 174 I N 5.234 125.762 120.570 -0.071 0.000 2.307 174 I HA 0.461 4.632 4.170 0.001 0.000 0.289 174 I C -0.775 175.319 176.117 -0.038 0.000 1.021 174 I CA -0.153 61.151 61.300 0.008 0.000 1.224 174 I CB 1.183 39.202 38.000 0.032 0.000 1.376 174 I HN 0.571 nan 8.210 nan 0.000 0.470 175 D N 5.539 125.972 120.400 0.055 0.000 2.886 175 D HA 0.043 4.684 4.640 0.001 0.000 0.216 175 D C -0.115 176.285 176.300 0.166 0.000 1.256 175 D CA -0.350 53.643 54.000 -0.011 0.000 0.844 175 D CB 2.156 42.789 40.800 -0.278 0.000 1.669 175 D HN 0.621 nan 8.370 nan 0.000 0.513 176 D N 2.254 122.730 120.400 0.126 0.000 2.355 176 D HA -0.067 4.574 4.640 0.001 0.000 0.218 176 D C 0.626 177.080 176.300 0.256 0.000 1.004 176 D CA -0.086 54.039 54.000 0.207 0.000 0.880 176 D CB 0.432 41.383 40.800 0.252 0.000 0.911 176 D HN 0.178 nan 8.370 nan 0.000 0.528 177 R N 1.244 121.812 120.500 0.114 0.000 2.267 177 R HA 0.197 4.538 4.340 0.001 0.000 0.319 177 R C -1.836 174.489 176.300 0.041 0.000 1.067 177 R CA -1.297 54.775 56.100 -0.048 0.000 0.936 177 R CB 1.297 31.223 30.300 -0.623 0.000 1.006 177 R HN -0.199 nan 8.270 nan 0.000 0.452 178 P HA -0.114 nan 4.420 nan 0.000 0.216 178 P C -0.713 176.656 177.300 0.115 0.000 1.153 178 P CA 1.163 64.340 63.100 0.128 0.000 0.848 178 P CB 0.127 31.880 31.700 0.088 0.000 0.787 179 D N 0.476 120.871 120.400 -0.010 0.000 2.443 179 D HA 0.169 4.810 4.640 0.001 0.000 0.221 179 D C -0.494 175.755 176.300 -0.086 0.000 1.097 179 D CA -0.307 53.688 54.000 -0.007 0.000 0.865 179 D CB 0.683 41.483 40.800 0.000 0.000 1.034 179 D HN 0.141 nan 8.370 nan 0.000 0.511 180 I N 2.598 123.150 120.570 -0.031 0.000 2.405 180 I HA 0.189 4.360 4.170 0.001 0.000 0.280 180 I C 0.205 176.372 176.117 0.083 0.000 1.027 180 I CA -0.299 60.963 61.300 -0.063 0.000 1.161 180 I CB 1.496 39.367 38.000 -0.215 0.000 1.300 180 I HN 0.395 nan 8.210 nan 0.000 0.463 181 T N 1.547 116.123 114.554 0.037 0.000 2.887 181 T HA 0.974 5.324 4.350 0.001 0.000 0.292 181 T C -0.142 174.580 174.700 0.037 0.000 1.087 181 T CA -0.713 61.415 62.100 0.047 0.000 1.009 181 T CB 2.714 71.601 68.868 0.031 0.000 1.203 181 T HN 0.738 nan 8.240 nan 0.000 0.518 182 G N -0.698 108.116 108.800 0.022 0.000 2.356 182 G HA2 0.555 4.515 3.960 0.001 0.000 0.281 182 G HA3 0.555 4.515 3.960 0.001 0.000 0.281 182 G C 0.618 175.516 174.900 -0.003 0.000 1.246 182 G CA 0.011 45.121 45.100 0.016 0.000 0.889 182 G HN 1.129 nan 8.290 nan 0.000 0.486 183 A N -0.859 121.957 122.820 -0.007 0.000 2.015 183 A HA 0.315 4.635 4.320 0.001 0.000 0.219 183 A C 1.111 178.673 177.584 -0.037 0.000 1.163 183 A CA 2.280 54.306 52.037 -0.018 0.000 0.646 183 A CB -0.259 18.732 19.000 -0.016 0.000 0.806 183 A HN 0.639 nan 8.150 nan 0.000 0.448 184 E N 0.557 120.725 120.200 -0.055 0.000 2.081 184 E HA 0.279 4.629 4.350 0.001 0.000 0.281 184 E C -1.744 174.791 176.600 -0.108 0.000 0.986 184 E CA -2.756 53.589 56.400 -0.091 0.000 0.796 184 E CB 1.091 30.712 29.700 -0.131 0.000 1.085 184 E HN 0.175 nan 8.360 nan 0.000 0.398 185 P HA -0.040 nan 4.420 nan 0.000 0.225 185 P C -0.143 177.084 177.300 -0.120 0.000 1.156 185 P CA 0.681 63.730 63.100 -0.085 0.000 0.787 185 P CB 0.228 31.893 31.700 -0.058 0.000 0.802 186 T N -2.619 111.842 114.554 -0.155 0.000 3.327 186 T HA 0.462 4.812 4.350 0.001 0.000 0.373 186 T C -2.907 171.615 174.700 -0.298 0.000 1.589 186 T CA -2.293 59.693 62.100 -0.190 0.000 1.497 186 T CB 0.559 69.350 68.868 -0.129 0.000 1.032 186 T HN -0.122 nan 8.240 nan 0.000 0.640 187 P HA 0.148 nan 4.420 nan 0.000 0.268 187 P C 1.143 178.038 177.300 -0.674 0.000 1.208 187 P CA -0.285 62.322 63.100 -0.822 0.000 0.777 187 P CB 0.761 31.400 31.700 -1.768 0.000 0.875 188 S N 0.299 115.649 115.700 -0.584 0.000 2.470 188 S HA -0.002 4.469 4.470 0.001 0.000 0.225 188 S C 0.687 175.201 174.600 -0.143 0.000 1.006 188 S CA -0.242 57.793 58.200 -0.276 0.000 0.934 188 S CB -0.652 62.460 63.200 -0.147 0.000 0.778 188 S HN 0.606 nan 8.310 nan 0.000 0.517 189 W N 1.909 123.208 121.300 -0.003 0.000 2.237 189 W HA 0.557 5.218 4.660 0.000 0.000 0.335 189 W C 0.117 176.655 176.519 0.032 0.000 1.230 189 W CA -0.977 56.376 57.345 0.015 0.000 1.253 189 W CB 0.224 29.691 29.460 0.011 0.000 1.129 189 W HN 0.128 nan 8.180 nan 0.000 0.590 190 E N 1.855 122.299 120.200 0.406 0.000 2.259 190 E HA -0.025 4.325 4.350 0.001 0.000 0.281 190 E C -0.611 176.231 176.600 0.404 0.000 1.037 190 E CA -0.377 56.227 56.400 0.341 0.000 0.854 190 E CB 0.473 30.285 29.700 0.186 0.000 1.051 190 E HN 0.499 nan 8.360 nan 0.000 0.409 191 H N 4.602 123.854 119.070 0.304 0.000 2.723 191 H HA 0.225 4.781 4.556 0.000 0.000 0.294 191 H C -1.030 174.305 175.328 0.012 0.000 1.079 191 H CA -0.812 55.272 56.048 0.061 0.000 1.411 191 H CB 0.677 30.472 29.762 0.055 0.000 1.439 191 H HN 0.202 nan 8.280 nan 0.000 0.474 192 V N 7.527 127.450 119.914 0.016 0.000 2.383 192 V HA 0.019 4.139 4.120 0.001 0.000 0.275 192 V C 0.103 176.057 176.094 -0.233 0.000 1.036 192 V CA -0.706 61.513 62.300 -0.136 0.000 0.889 192 V CB 1.083 32.887 31.823 -0.032 0.000 0.985 192 V HN 0.578 nan 8.190 nan 0.000 0.459 193 L N 6.280 127.259 121.223 -0.407 0.000 2.361 193 L HA 0.369 4.710 4.340 0.001 0.000 0.278 193 L C -0.485 176.277 176.870 -0.180 0.000 1.113 193 L CA 0.353 55.008 54.840 -0.307 0.000 0.849 193 L CB 0.208 42.072 42.059 -0.324 0.000 1.155 193 L HN 0.552 nan 8.230 nan 0.000 0.452 194 F N 4.485 124.315 119.950 -0.199 0.000 2.424 194 F HA 0.310 4.838 4.527 0.000 0.000 0.356 194 F C 0.749 176.412 175.800 -0.229 0.000 1.110 194 F CA -0.240 57.608 58.000 -0.252 0.000 1.161 194 F CB 0.578 39.436 39.000 -0.236 0.000 1.115 194 F HN 0.570 nan 8.300 nan 0.000 0.507 195 T N 5.765 119.906 114.554 -0.689 0.000 2.928 195 T HA 0.477 4.827 4.350 0.001 0.000 0.305 195 T C -0.016 174.521 174.700 -0.272 0.000 1.035 195 T CA 0.331 62.163 62.100 -0.447 0.000 1.145 195 T CB 0.409 69.020 68.868 -0.428 0.000 0.963 195 T HN 0.766 nan 8.240 nan 0.000 0.545 196 A N 1.202 123.872 122.820 -0.250 0.000 2.594 196 A HA 0.537 4.857 4.320 0.001 0.000 0.291 196 A C 1.593 179.027 177.584 -0.249 0.000 1.105 196 A CA -0.586 51.327 52.037 -0.206 0.000 0.694 196 A CB 0.227 19.063 19.000 -0.272 0.000 1.291 196 A HN 1.071 nan 8.150 nan 0.000 0.410 197 C N -0.411 118.835 119.300 -0.089 0.000 2.396 197 C HA -0.200 4.260 4.460 0.001 0.000 0.277 197 C C 2.146 177.136 174.990 -0.000 0.000 1.231 197 C CA 2.068 61.079 59.018 -0.013 0.000 1.775 197 C CB -2.190 25.607 27.740 0.095 0.000 2.036 197 C HN 1.101 nan 8.230 nan 0.000 0.484 198 H N 2.258 121.367 119.070 0.066 0.000 2.547 198 H HA 0.106 4.662 4.556 0.000 0.000 0.272 198 H C 1.377 176.748 175.328 0.072 0.000 0.989 198 H CA 1.423 57.516 56.048 0.075 0.000 1.214 198 H CB -0.718 29.074 29.762 0.049 0.000 1.389 198 H HN 0.726 nan 8.280 nan 0.000 0.577 199 N N 0.387 118.926 118.700 -0.269 0.000 2.159 199 N HA -0.082 4.658 4.740 0.001 0.000 0.217 199 N C 1.262 176.698 175.510 -0.123 0.000 1.223 199 N CA 0.286 53.269 53.050 -0.111 0.000 0.896 199 N CB -0.143 38.254 38.487 -0.150 0.000 1.064 199 N HN 0.689 nan 8.380 nan 0.000 0.518 200 Q N -0.426 119.261 119.800 -0.188 0.000 2.291 200 Q HA -0.100 4.240 4.340 0.001 0.000 0.205 200 Q C 0.451 176.262 176.000 -0.316 0.000 0.970 200 Q CA 1.379 57.016 55.803 -0.278 0.000 0.876 200 Q CB -0.572 27.956 28.738 -0.350 0.000 0.935 200 Q HN 0.575 nan 8.270 nan 0.000 0.455 201 H N -0.211 118.852 119.070 -0.012 0.000 2.575 201 H HA 0.317 4.874 4.556 0.001 0.000 0.267 201 H C -0.074 175.256 175.328 0.003 0.000 0.966 201 H CA -0.421 55.627 56.048 0.001 0.000 1.165 201 H CB 0.509 30.278 29.762 0.012 0.000 1.433 201 H HN 0.095 nan 8.280 nan 0.000 0.544 202 L N 2.138 123.406 121.223 0.075 0.000 2.410 202 L HA 0.020 4.361 4.340 0.001 0.000 0.273 202 L C 0.365 177.251 176.870 0.028 0.000 1.144 202 L CA 0.088 54.961 54.840 0.055 0.000 0.863 202 L CB 0.664 42.746 42.059 0.038 0.000 1.140 202 L HN 0.325 nan 8.230 nan 0.000 0.463 203 Q N 4.500 124.320 119.800 0.033 0.000 2.295 203 Q HA 0.337 4.677 4.340 0.001 0.000 0.259 203 Q C -0.891 175.114 176.000 0.009 0.000 0.976 203 Q CA -0.420 55.394 55.803 0.018 0.000 0.923 203 Q CB 1.022 29.773 28.738 0.022 0.000 1.185 203 Q HN 0.542 nan 8.270 nan 0.000 0.410 204 L N 2.551 123.770 121.223 -0.007 0.000 2.399 204 L HA 0.264 4.605 4.340 0.001 0.000 0.265 204 L C 0.388 177.255 176.870 -0.005 0.000 1.089 204 L CA -0.895 53.937 54.840 -0.014 0.000 0.802 204 L CB 0.909 42.941 42.059 -0.044 0.000 1.180 204 L HN 0.433 nan 8.230 nan 0.000 0.454 205 Q N 1.895 121.694 119.800 -0.001 0.000 2.297 205 Q HA 0.234 4.574 4.340 0.001 0.000 0.267 205 Q C -2.206 173.793 176.000 -0.001 0.000 1.006 205 Q CA -1.750 54.055 55.803 0.004 0.000 0.896 205 Q CB 0.749 29.493 28.738 0.011 0.000 1.186 205 Q HN 0.220 nan 8.270 nan 0.000 0.392 206 P HA -0.014 nan 4.420 nan 0.000 0.264 206 P C -1.997 175.304 177.300 0.003 0.000 1.183 206 P CA -0.533 62.567 63.100 -0.000 0.000 0.763 206 P CB 0.116 31.817 31.700 0.002 0.000 0.807 207 P HA 0.237 nan 4.420 nan 0.000 0.257 207 P C -0.270 177.025 177.300 -0.007 0.000 1.737 207 P CA -0.244 62.856 63.100 0.000 0.000 1.130 207 P CB 0.526 32.230 31.700 0.006 0.000 1.572 208 R N 0.789 121.279 120.500 -0.017 0.000 2.623 208 R HA 0.309 4.649 4.340 0.001 0.000 0.271 208 R C 0.456 176.715 176.300 -0.069 0.000 1.043 208 R CA 0.163 56.235 56.100 -0.046 0.000 1.083 208 R CB 0.599 30.863 30.300 -0.060 0.000 0.974 208 R HN 0.136 nan 8.270 nan 0.000 0.436 209 R N 1.167 121.607 120.500 -0.100 0.000 2.803 209 R HA 0.384 4.724 4.340 0.001 0.000 0.276 209 R C -0.733 175.452 176.300 -0.193 0.000 0.978 209 R CA -0.680 55.357 56.100 -0.106 0.000 0.939 209 R CB 1.471 31.732 30.300 -0.066 0.000 1.179 209 R HN 0.504 nan 8.270 nan 0.000 0.472 210 R N 2.008 122.354 120.500 -0.256 0.000 2.664 210 R HA 0.439 4.780 4.340 0.001 0.000 0.286 210 R C -1.279 174.733 176.300 -0.479 0.000 0.967 210 R CA -1.090 54.737 56.100 -0.454 0.000 0.933 210 R CB 1.578 31.419 30.300 -0.765 0.000 1.146 210 R HN 0.300 nan 8.270 nan 0.000 0.468 211 L N 2.191 123.135 121.223 -0.466 0.000 2.280 211 L HA 0.310 4.650 4.340 0.001 0.000 0.287 211 L C 0.142 176.586 176.870 -0.711 0.000 1.023 211 L CA 0.002 54.584 54.840 -0.429 0.000 0.819 211 L CB 0.984 42.889 42.059 -0.257 0.000 1.212 211 L HN 0.647 nan 8.230 nan 0.000 0.420 212 H N 1.600 120.420 119.070 -0.418 0.000 2.502 212 H HA 0.273 4.829 4.556 0.000 0.000 0.283 212 H C 0.387 175.333 175.328 -0.637 0.000 1.015 212 H CA 0.749 56.523 56.048 -0.458 0.000 1.298 212 H CB 0.246 29.852 29.762 -0.260 0.000 1.411 212 H HN 0.713 nan 8.280 nan 0.000 0.556 213 S N -2.870 112.482 115.700 -0.580 0.000 2.688 213 S HA -0.025 4.445 4.470 0.001 0.000 0.266 213 S C -0.692 173.812 174.600 -0.160 0.000 1.061 213 S CA -1.043 56.889 58.200 -0.446 0.000 0.844 213 S CB -0.493 62.648 63.200 -0.098 0.000 1.103 213 S HN 0.253 nan 8.310 nan 0.000 0.471 214 W N 0.651 122.131 121.300 0.299 0.000 2.595 214 W HA 0.283 4.944 4.660 0.001 0.000 0.257 214 W C 2.516 179.218 176.519 0.305 0.000 1.267 214 W CA 0.574 58.109 57.345 0.318 0.000 1.300 214 W CB -0.124 29.465 29.460 0.215 0.000 1.120 214 W HN 0.897 nan 8.180 nan 0.000 0.618 215 A N -0.315 122.722 122.820 0.361 0.000 2.014 215 A HA -0.107 4.214 4.320 0.001 0.000 0.218 215 A C 0.988 178.689 177.584 0.194 0.000 1.163 215 A CA 0.938 53.126 52.037 0.251 0.000 0.652 215 A CB -0.579 18.511 19.000 0.149 0.000 0.808 215 A HN 0.070 nan 8.150 nan 0.000 0.449 216 D N 0.257 120.754 120.400 0.161 0.000 2.354 216 D HA 0.054 4.695 4.640 0.001 0.000 0.238 216 D C -0.443 175.950 176.300 0.155 0.000 1.250 216 D CA -0.062 54.007 54.000 0.114 0.000 0.911 216 D CB 0.375 41.221 40.800 0.077 0.000 1.163 216 D HN 0.114 nan 8.370 nan 0.000 0.456 217 D N 1.827 122.268 120.400 0.069 0.000 2.563 217 D HA 0.021 4.661 4.640 0.001 0.000 0.222 217 D C 1.121 177.428 176.300 0.011 0.000 1.145 217 D CA -0.518 53.464 54.000 -0.030 0.000 1.001 217 D CB -0.353 40.416 40.800 -0.052 0.000 1.049 217 D HN 0.456 nan 8.370 nan 0.000 0.515 218 W N 2.961 124.332 121.300 0.118 0.000 2.402 218 W HA -0.074 4.587 4.660 0.000 0.000 0.286 218 W C 0.942 177.539 176.519 0.130 0.000 1.221 218 W CA 0.071 57.500 57.345 0.140 0.000 1.257 218 W CB -0.481 29.155 29.460 0.293 0.000 1.120 218 W HN 0.161 nan 8.180 nan 0.000 0.551 219 K N 1.176 121.266 120.400 -0.516 0.000 2.103 219 K HA -0.110 4.211 4.320 0.001 0.000 0.207 219 K C 2.596 179.137 176.600 -0.098 0.000 1.048 219 K CA 1.919 57.978 56.287 -0.380 0.000 0.930 219 K CB -0.524 31.592 32.500 -0.640 0.000 0.716 219 K HN 0.138 nan 8.250 nan 0.000 0.444 220 A N 1.598 124.362 122.820 -0.094 0.000 1.902 220 A HA -0.159 4.161 4.320 0.001 0.000 0.217 220 A C 2.129 179.731 177.584 0.030 0.000 1.181 220 A CA 1.311 53.332 52.037 -0.027 0.000 0.623 220 A CB -0.574 18.409 19.000 -0.029 0.000 0.818 220 A HN 0.175 nan 8.150 nan 0.000 0.443 221 I N -0.998 119.615 120.570 0.071 0.000 2.179 221 I HA -0.243 3.928 4.170 0.001 0.000 0.242 221 I C 2.315 178.504 176.117 0.119 0.000 1.088 221 I CA 0.955 62.314 61.300 0.097 0.000 1.357 221 I CB -0.350 37.724 38.000 0.124 0.000 1.051 221 I HN 0.231 nan 8.210 nan 0.000 0.409 222 L N 0.508 121.834 121.223 0.171 0.000 2.012 222 L HA -0.274 4.067 4.340 0.001 0.000 0.210 222 L C 2.090 179.027 176.870 0.111 0.000 1.073 222 L CA 1.916 56.860 54.840 0.173 0.000 0.748 222 L CB -0.865 41.344 42.059 0.250 0.000 0.891 222 L HN 0.214 nan 8.230 nan 0.000 0.431 223 D N -1.123 119.324 120.400 0.079 0.000 2.182 223 D HA -0.157 4.483 4.640 0.001 0.000 0.201 223 D C 2.361 178.689 176.300 0.046 0.000 0.986 223 D CA 1.438 55.468 54.000 0.050 0.000 0.847 223 D CB -0.209 40.603 40.800 0.020 0.000 0.942 223 D HN 0.435 nan 8.370 nan 0.000 0.467 224 S N -0.095 115.633 115.700 0.048 0.000 2.469 224 S HA -0.108 4.362 4.470 0.001 0.000 0.238 224 S C 1.531 176.160 174.600 0.049 0.000 0.998 224 S CA 0.734 58.959 58.200 0.042 0.000 0.957 224 S CB 0.029 63.252 63.200 0.040 0.000 0.764 224 S HN 0.025 nan 8.310 nan 0.000 0.514 225 K N 0.756 121.194 120.400 0.063 0.000 2.353 225 K HA 0.290 4.610 4.320 0.001 0.000 0.195 225 K C 0.519 177.155 176.600 0.061 0.000 1.031 225 K CA 0.059 56.386 56.287 0.066 0.000 1.079 225 K CB 0.179 32.731 32.500 0.087 0.000 0.857 225 K HN 0.483 nan 8.250 nan 0.000 0.535 226 R N 1.663 122.197 120.500 0.057 0.000 2.560 226 R HA 0.246 4.586 4.340 0.001 0.000 0.270 226 R C -1.854 174.470 176.300 0.040 0.000 1.074 226 R CA -1.451 54.680 56.100 0.052 0.000 1.140 226 R CB -0.417 29.914 30.300 0.052 0.000 1.073 226 R HN -0.080 nan 8.270 nan 0.000 0.527 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.117 63.100 0.028 0.000 0.800 227 P CB 0.000 31.716 31.700 0.027 0.000 0.726