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 2w1v_1_A DATA FIRST_RESID 39 DATA SEQUENCE MSTFRLALIQ LQVSSIKSDN LTRACSLVRE AAKQGANIVS LPECFNSPYG DATA SEQUENCE TTYFPDYAEK IPGESTQKLS EVAKESSIYL IGGSIPEEDA GKLYNTCSVF DATA SEQUENCE GPDGSLLVKH RKIHLFDIDV PGKITFQESK TLSPGDSFST FDTPYCKVGL DATA SEQUENCE GICYDMRFAE LAQIYAQRGC QLLVYPGAFN LTTGPAHWEL LQRARAVDNQ DATA SEQUENCE VYVATASPAR DDKASYVAWG HSTVVDPWGQ VLTKAGTEET ILYSDIDLKK DATA SEQUENCE LAEIRQQIPI LKQKRADLYT VESK 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 39 M HA 0.000 nan 4.480 nan 0.000 0.227 39 M C 0.000 176.451 176.300 0.252 0.000 1.140 39 M CA 0.000 55.443 55.300 0.238 0.000 0.988 39 M CB 0.000 32.671 32.600 0.118 0.000 1.302 40 S N -0.140 115.655 115.700 0.158 0.000 2.503 40 S HA 0.521 4.991 4.470 -0.000 0.000 0.217 40 S C 1.030 175.682 174.600 0.087 0.000 0.999 40 S CA 1.416 59.688 58.200 0.119 0.000 0.914 40 S CB 0.195 63.435 63.200 0.068 0.000 0.782 40 S HN 0.735 nan 8.310 nan 0.000 0.520 41 T N 1.691 116.278 114.554 0.056 0.000 2.893 41 T HA 0.655 5.005 4.350 -0.000 0.000 0.293 41 T C -0.968 173.667 174.700 -0.108 0.000 1.027 41 T CA -0.491 61.560 62.100 -0.083 0.000 0.988 41 T CB 1.342 70.145 68.868 -0.108 0.000 1.043 41 T HN 0.417 nan 8.240 nan 0.000 0.461 42 F N -0.199 119.510 119.950 -0.401 0.000 2.643 42 F HA 0.812 5.339 4.527 -0.000 0.000 0.314 42 F C -0.639 174.962 175.800 -0.332 0.000 1.096 42 F CA -1.644 56.017 58.000 -0.565 0.000 0.953 42 F CB 1.562 39.792 39.000 -1.285 0.000 1.345 42 F HN 0.435 nan 8.300 nan 0.000 0.468 43 R N 2.281 122.733 120.500 -0.080 0.000 2.255 43 R HA 0.665 5.005 4.340 -0.000 0.000 0.326 43 R C -1.860 174.494 176.300 0.089 0.000 0.986 43 R CA -0.827 55.240 56.100 -0.055 0.000 0.847 43 R CB 1.394 31.706 30.300 0.021 0.000 1.111 43 R HN 0.859 nan 8.270 nan 0.000 0.452 44 L N 3.872 125.099 121.223 0.007 0.000 2.317 44 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 44 L C -1.215 175.688 176.870 0.056 0.000 1.024 44 L CA -0.148 54.742 54.840 0.083 0.000 0.810 44 L CB 1.757 43.825 42.059 0.015 0.000 1.240 44 L HN 0.786 nan 8.230 nan 0.000 0.427 45 A N 6.117 128.952 122.820 0.025 0.000 2.343 45 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 45 A C -1.376 176.131 177.584 -0.128 0.000 1.104 45 A CA -0.559 51.383 52.037 -0.158 0.000 0.768 45 A CB 0.875 19.744 19.000 -0.218 0.000 1.213 45 A HN 0.699 nan 8.150 nan 0.000 0.456 46 L N 3.260 124.379 121.223 -0.174 0.000 2.305 46 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 46 L C -0.749 176.046 176.870 -0.124 0.000 1.013 46 L CA -0.294 54.491 54.840 -0.091 0.000 0.819 46 L CB 1.550 43.591 42.059 -0.031 0.000 1.227 46 L HN 0.596 nan 8.230 nan 0.000 0.417 47 I N 3.426 123.940 120.570 -0.093 0.000 2.291 47 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 47 I C 0.363 176.452 176.117 -0.047 0.000 1.064 47 I CA -0.069 61.176 61.300 -0.091 0.000 1.269 47 I CB 1.135 39.077 38.000 -0.097 0.000 1.418 47 I HN 0.670 nan 8.210 nan 0.000 0.485 48 Q N 6.641 126.413 119.800 -0.046 0.000 2.678 48 Q HA 0.241 4.581 4.340 -0.000 0.000 0.222 48 Q C -0.846 175.141 176.000 -0.021 0.000 1.281 48 Q CA -0.740 55.048 55.803 -0.026 0.000 0.994 48 Q CB 0.493 29.204 28.738 -0.045 0.000 1.452 48 Q HN 0.554 nan 8.270 nan 0.000 0.570 49 L N 2.669 123.895 121.223 0.005 0.000 2.380 49 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 49 L C -0.355 176.531 176.870 0.026 0.000 1.138 49 L CA 0.198 55.053 54.840 0.025 0.000 0.832 49 L CB 1.312 43.413 42.059 0.071 0.000 1.124 49 L HN 0.522 nan 8.230 nan 0.000 0.454 50 Q N 2.935 122.745 119.800 0.017 0.000 2.295 50 Q HA 0.398 4.738 4.340 -0.000 0.000 0.259 50 Q C -1.335 174.682 176.000 0.029 0.000 0.976 50 Q CA -0.140 55.670 55.803 0.012 0.000 0.923 50 Q CB 0.874 29.612 28.738 0.000 0.000 1.185 50 Q HN 0.555 nan 8.270 nan 0.000 0.410 51 V N 4.346 124.275 119.914 0.026 0.000 2.407 51 V HA 0.467 4.587 4.120 -0.000 0.000 0.278 51 V C 0.155 176.239 176.094 -0.016 0.000 1.037 51 V CA -0.283 62.027 62.300 0.017 0.000 0.900 51 V CB 1.032 32.867 31.823 0.021 0.000 0.983 51 V HN 0.961 nan 8.190 nan 0.000 0.459 52 S N 2.977 118.661 115.700 -0.026 0.000 2.767 52 S HA 0.349 4.819 4.470 -0.000 0.000 0.300 52 S C 1.178 175.730 174.600 -0.081 0.000 1.123 52 S CA 0.111 58.290 58.200 -0.036 0.000 0.992 52 S CB 1.623 64.820 63.200 -0.006 0.000 1.138 52 S HN 0.906 nan 8.310 nan 0.000 0.550 53 S N -0.375 115.292 115.700 -0.055 0.000 2.562 53 S HA 0.242 4.712 4.470 -0.000 0.000 0.221 53 S C 0.425 175.078 174.600 0.088 0.000 0.975 53 S CA -0.220 57.954 58.200 -0.043 0.000 0.918 53 S CB -0.850 62.355 63.200 0.008 0.000 0.772 53 S HN 0.625 nan 8.310 nan 0.000 0.531 54 I N 2.339 122.947 120.570 0.064 0.000 2.306 54 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 54 I C 1.298 177.469 176.117 0.090 0.000 1.036 54 I CA -0.630 60.729 61.300 0.098 0.000 1.221 54 I CB 1.452 39.487 38.000 0.059 0.000 1.385 54 I HN 0.108 nan 8.210 nan 0.000 0.472 55 K N 3.822 124.315 120.400 0.155 0.000 2.044 55 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 55 K C 2.056 178.691 176.600 0.058 0.000 1.049 55 K CA 2.371 58.721 56.287 0.105 0.000 0.927 55 K CB 0.091 32.696 32.500 0.175 0.000 0.713 55 K HN 0.764 nan 8.250 nan 0.000 0.443 56 S N 0.286 116.022 115.700 0.060 0.000 2.419 56 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 56 S C 1.679 176.308 174.600 0.049 0.000 1.016 56 S CA 1.621 59.850 58.200 0.048 0.000 0.974 56 S CB -0.351 62.872 63.200 0.039 0.000 0.786 56 S HN 0.483 nan 8.310 nan 0.000 0.492 57 D N 2.198 122.626 120.400 0.046 0.000 2.097 57 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 57 D C 1.883 178.217 176.300 0.056 0.000 0.989 57 D CA 1.485 55.512 54.000 0.044 0.000 0.827 57 D CB -0.415 40.406 40.800 0.036 0.000 0.966 57 D HN 0.310 nan 8.370 nan 0.000 0.456 58 N N -0.001 118.733 118.700 0.057 0.000 2.104 58 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 58 N C 2.052 177.661 175.510 0.164 0.000 1.024 58 N CA 0.711 53.817 53.050 0.093 0.000 0.853 58 N CB -0.348 38.163 38.487 0.039 0.000 1.008 58 N HN 0.337 nan 8.380 nan 0.000 0.424 59 L N 0.550 121.854 121.223 0.136 0.000 2.056 59 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 59 L C 2.287 179.231 176.870 0.123 0.000 1.078 59 L CA 1.060 56.007 54.840 0.180 0.000 0.749 59 L CB -0.812 41.318 42.059 0.117 0.000 0.901 59 L HN 0.133 nan 8.230 nan 0.000 0.433 60 T N -0.443 114.159 114.554 0.080 0.000 2.652 60 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 60 T C 2.040 176.771 174.700 0.052 0.000 1.039 60 T CA 1.441 63.574 62.100 0.054 0.000 1.153 60 T CB -0.163 68.730 68.868 0.041 0.000 0.863 60 T HN 0.287 nan 8.240 nan 0.000 0.428 61 R N 0.757 121.293 120.500 0.061 0.000 2.090 61 R HA 0.126 4.466 4.340 -0.000 0.000 0.228 61 R C 2.838 179.167 176.300 0.048 0.000 1.110 61 R CA 1.050 57.180 56.100 0.049 0.000 0.973 61 R CB -0.438 29.891 30.300 0.049 0.000 0.869 61 R HN 0.347 nan 8.270 nan 0.000 0.440 62 A N 0.826 123.695 122.820 0.082 0.000 1.883 62 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 62 A C 2.376 179.950 177.584 -0.017 0.000 1.186 62 A CA 1.561 53.616 52.037 0.031 0.000 0.624 62 A CB -0.886 18.169 19.000 0.090 0.000 0.822 62 A HN 0.441 nan 8.150 nan 0.000 0.444 63 C N -0.010 119.298 119.300 0.015 0.000 2.440 63 C HA -0.057 4.403 4.460 -0.000 0.000 0.278 63 C C 3.407 178.394 174.990 -0.005 0.000 1.295 63 C CA 1.292 60.306 59.018 -0.007 0.000 1.738 63 C CB -1.198 26.545 27.740 0.006 0.000 1.987 63 C HN 0.802 nan 8.230 nan 0.000 0.492 64 S N 1.128 116.832 115.700 0.007 0.000 2.383 64 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 64 S C 1.653 176.257 174.600 0.008 0.000 1.026 64 S CA 1.280 59.486 58.200 0.009 0.000 0.981 64 S CB -0.697 62.511 63.200 0.014 0.000 0.818 64 S HN 0.623 nan 8.310 nan 0.000 0.472 65 L N 1.021 122.244 121.223 0.001 0.000 2.156 65 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 65 L C 2.665 179.529 176.870 -0.009 0.000 1.095 65 L CA 0.605 55.443 54.840 -0.004 0.000 0.770 65 L CB -0.588 41.460 42.059 -0.018 0.000 0.914 65 L HN 0.220 nan 8.230 nan 0.000 0.439 66 V N -0.054 119.845 119.914 -0.025 0.000 2.343 66 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 66 V C 2.620 178.718 176.094 0.007 0.000 1.051 66 V CA 1.756 64.043 62.300 -0.023 0.000 1.036 66 V CB -0.608 31.187 31.823 -0.046 0.000 0.654 66 V HN 0.415 nan 8.190 nan 0.000 0.451 67 R N -0.103 120.401 120.500 0.006 0.000 2.091 67 R HA -0.228 4.111 4.340 -0.000 0.000 0.238 67 R C 2.361 178.682 176.300 0.035 0.000 1.136 67 R CA 1.793 57.903 56.100 0.016 0.000 0.959 67 R CB -0.328 29.977 30.300 0.009 0.000 0.856 67 R HN 0.539 nan 8.270 nan 0.000 0.437 68 E N 1.048 121.274 120.200 0.043 0.000 2.077 68 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 68 E C 1.823 178.496 176.600 0.121 0.000 0.989 68 E CA 1.654 58.095 56.400 0.068 0.000 0.800 68 E CB -0.195 29.546 29.700 0.068 0.000 0.746 68 E HN 0.299 nan 8.360 nan 0.000 0.452 69 A N 0.907 123.805 122.820 0.132 0.000 1.908 69 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 69 A C 2.475 180.176 177.584 0.196 0.000 1.181 69 A CA 2.294 54.466 52.037 0.225 0.000 0.627 69 A CB -1.124 17.929 19.000 0.089 0.000 0.818 69 A HN 0.414 nan 8.150 nan 0.000 0.445 70 A N -0.360 122.526 122.820 0.110 0.000 1.933 70 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 70 A C 2.140 179.764 177.584 0.066 0.000 1.175 70 A CA 1.932 54.020 52.037 0.084 0.000 0.628 70 A CB -0.454 18.578 19.000 0.054 0.000 0.814 70 A HN 0.550 nan 8.150 nan 0.000 0.444 71 K N -0.689 119.744 120.400 0.055 0.000 2.097 71 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 71 K C 1.215 177.821 176.600 0.011 0.000 1.049 71 K CA 1.380 57.686 56.287 0.031 0.000 0.933 71 K CB -0.071 32.445 32.500 0.027 0.000 0.717 71 K HN 0.388 nan 8.250 nan 0.000 0.442 72 Q N -0.618 119.190 119.800 0.013 0.000 2.322 72 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 72 Q C 0.724 176.673 176.000 -0.085 0.000 0.923 72 Q CA 0.827 56.576 55.803 -0.090 0.000 0.949 72 Q CB 0.983 29.575 28.738 -0.243 0.000 1.039 72 Q HN 0.631 nan 8.270 nan 0.000 0.496 73 G N 0.353 109.157 108.800 0.007 0.000 2.157 73 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.239 73 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.239 73 G C 0.334 175.281 174.900 0.078 0.000 0.982 73 G CA -0.028 45.087 45.100 0.025 0.000 0.650 73 G HN 0.568 nan 8.290 nan 0.000 0.527 74 A N 0.028 122.933 122.820 0.142 0.000 2.511 74 A HA 0.572 4.892 4.320 -0.000 0.000 0.242 74 A C 1.267 178.950 177.584 0.166 0.000 1.069 74 A CA 0.858 53.005 52.037 0.183 0.000 0.763 74 A CB 0.212 19.347 19.000 0.224 0.000 1.001 74 A HN 0.355 nan 8.150 nan 0.000 0.498 75 N N 0.855 119.671 118.700 0.193 0.000 2.454 75 N HA 0.160 4.900 4.740 -0.000 0.000 0.177 75 N C -0.122 175.574 175.510 0.310 0.000 1.049 75 N CA 0.803 54.005 53.050 0.253 0.000 0.887 75 N CB 0.317 38.947 38.487 0.238 0.000 1.095 75 N HN 0.673 nan 8.380 nan 0.000 0.446 76 I N 1.360 122.091 120.570 0.269 0.000 2.498 76 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 76 I C -0.921 175.307 176.117 0.186 0.000 1.032 76 I CA -0.821 60.636 61.300 0.262 0.000 1.073 76 I CB 2.774 40.920 38.000 0.243 0.000 1.251 76 I HN -0.368 nan 8.210 nan 0.000 0.426 77 V N 4.026 124.026 119.914 0.143 0.000 2.656 77 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 77 V C -0.329 175.791 176.094 0.044 0.000 1.051 77 V CA -0.526 61.813 62.300 0.066 0.000 0.893 77 V CB 2.011 33.855 31.823 0.036 0.000 0.999 77 V HN 0.765 nan 8.190 nan 0.000 0.426 78 S N 4.183 119.891 115.700 0.014 0.000 2.502 78 S HA 0.772 5.242 4.470 -0.000 0.000 0.304 78 S C -0.645 173.925 174.600 -0.049 0.000 1.097 78 S CA -0.482 57.719 58.200 0.002 0.000 1.045 78 S CB 0.905 64.129 63.200 0.041 0.000 1.019 78 S HN 0.553 nan 8.310 nan 0.000 0.481 79 L N 5.618 126.777 121.223 -0.106 0.000 2.468 79 L HA 0.566 4.905 4.340 -0.000 0.000 0.254 79 L C -1.779 175.081 176.870 -0.016 0.000 1.171 79 L CA -1.901 52.838 54.840 -0.168 0.000 0.809 79 L CB 0.883 42.622 42.059 -0.534 0.000 1.155 79 L HN 0.506 nan 8.230 nan 0.000 0.473 80 P HA 0.123 nan 4.420 nan 0.000 0.284 80 P C -1.197 176.225 177.300 0.203 0.000 1.287 80 P CA -0.727 62.454 63.100 0.136 0.000 0.824 80 P CB 0.681 32.455 31.700 0.122 0.000 1.180 81 E N -0.188 120.113 120.200 0.168 0.000 2.452 81 E HA -0.045 4.305 4.350 -0.000 0.000 0.261 81 E C -0.235 176.451 176.600 0.143 0.000 0.987 81 E CA -0.077 56.408 56.400 0.141 0.000 0.926 81 E CB -0.149 29.576 29.700 0.041 0.000 0.934 81 E HN 0.586 nan 8.360 nan 0.000 0.452 82 C N 5.645 125.049 119.300 0.175 0.000 3.744 82 C HA -0.203 4.257 4.460 -0.000 0.000 0.290 82 C C 0.997 176.049 174.990 0.102 0.000 1.385 82 C CA 0.603 59.718 59.018 0.163 0.000 2.099 82 C CB -2.654 25.268 27.740 0.303 0.000 1.359 82 C HN 0.835 nan 8.230 nan 0.000 0.629 83 F N 1.487 121.481 119.950 0.073 0.000 2.558 83 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 83 F C 1.492 177.311 175.800 0.031 0.000 1.119 83 F CA 1.428 59.456 58.000 0.047 0.000 1.451 83 F CB -0.475 38.554 39.000 0.049 0.000 1.091 83 F HN 0.483 nan 8.300 nan 0.000 0.563 84 N N 0.728 118.951 118.700 -0.796 0.000 2.280 84 N HA 0.094 4.833 4.740 -0.000 0.000 0.192 84 N C -0.420 174.898 175.510 -0.320 0.000 1.109 84 N CA 0.629 53.282 53.050 -0.661 0.000 0.855 84 N CB -0.005 37.983 38.487 -0.833 0.000 0.974 84 N HN 0.425 nan 8.380 nan 0.000 0.482 85 S N -1.836 113.677 115.700 -0.313 0.000 2.595 85 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 85 S C -3.410 170.922 174.600 -0.447 0.000 1.145 85 S CA -1.154 56.716 58.200 -0.550 0.000 0.825 85 S CB 1.629 64.394 63.200 -0.725 0.000 1.107 85 S HN -0.127 nan 8.310 nan 0.000 0.461 86 P HA 0.222 nan 4.420 nan 0.000 0.268 86 P C -1.280 175.899 177.300 -0.201 0.000 1.205 86 P CA -0.054 62.730 63.100 -0.527 0.000 0.771 86 P CB -0.028 30.998 31.700 -1.122 0.000 0.858 87 Y N 2.912 123.210 120.300 -0.004 0.000 2.404 87 Y HA 0.528 5.078 4.550 -0.000 0.000 0.344 87 Y C 0.600 176.685 175.900 0.309 0.000 0.995 87 Y CA 0.782 59.007 58.100 0.210 0.000 1.201 87 Y CB 0.028 38.591 38.460 0.171 0.000 1.151 87 Y HN 0.662 nan 8.280 nan 0.000 0.517 88 G N 2.517 111.029 108.800 -0.480 0.000 2.384 88 G HA2 0.150 4.110 3.960 -0.000 0.000 0.300 88 G HA3 0.150 4.110 3.960 -0.000 0.000 0.300 88 G C 0.240 174.369 174.900 -1.285 0.000 1.582 88 G CA -0.255 44.502 45.100 -0.572 0.000 0.875 88 G HN 0.697 nan 8.290 nan 0.000 0.628 89 T N -2.480 111.524 114.554 -0.915 0.000 2.962 89 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 89 T C 2.251 176.663 174.700 -0.480 0.000 1.088 89 T CA 2.620 64.343 62.100 -0.627 0.000 1.127 89 T CB -0.335 68.318 68.868 -0.359 0.000 0.883 89 T HN 1.359 nan 8.240 nan 0.000 0.493 90 T N -1.951 112.257 114.554 -0.576 0.000 3.100 90 T HA 0.152 4.502 4.350 -0.000 0.000 0.253 90 T C 1.331 175.837 174.700 -0.323 0.000 1.118 90 T CA -0.124 61.724 62.100 -0.420 0.000 1.058 90 T CB -0.481 68.126 68.868 -0.435 0.000 0.953 90 T HN 0.428 nan 8.240 nan 0.000 0.515 91 Y N 0.241 120.397 120.300 -0.240 0.000 2.343 91 Y HA 0.335 4.885 4.550 -0.000 0.000 0.294 91 Y C 1.878 177.857 175.900 0.133 0.000 1.122 91 Y CA -0.957 57.134 58.100 -0.015 0.000 1.173 91 Y CB -0.763 37.623 38.460 -0.124 0.000 1.077 91 Y HN 0.123 nan 8.280 nan 0.000 0.542 92 F N 0.391 120.485 119.950 0.240 0.000 2.087 92 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 92 F C -0.428 175.461 175.800 0.148 0.000 1.100 92 F CA 1.022 59.127 58.000 0.175 0.000 1.226 92 F CB -2.462 36.589 39.000 0.085 0.000 0.983 92 F HN 0.084 nan 8.300 nan 0.000 0.479 93 P HA -0.112 nan 4.420 nan 0.000 0.218 93 P C 0.983 178.352 177.300 0.115 0.000 1.149 93 P CA 1.721 64.910 63.100 0.149 0.000 0.817 93 P CB -0.000 31.745 31.700 0.075 0.000 0.785 94 D N -2.523 117.948 120.400 0.117 0.000 2.301 94 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 94 D C 1.275 177.525 176.300 -0.083 0.000 0.979 94 D CA 0.891 54.881 54.000 -0.016 0.000 0.874 94 D CB -0.144 40.603 40.800 -0.088 0.000 0.968 94 D HN 0.294 nan 8.370 nan 0.000 0.510 95 Y N 1.382 121.744 120.300 0.104 0.000 2.462 95 Y HA 0.297 4.847 4.550 -0.000 0.000 0.261 95 Y C 1.296 177.246 175.900 0.083 0.000 1.146 95 Y CA -0.428 57.722 58.100 0.084 0.000 1.283 95 Y CB 0.154 38.668 38.460 0.089 0.000 1.090 95 Y HN -0.191 nan 8.280 nan 0.000 0.526 96 A N 1.162 124.119 122.820 0.228 0.000 2.520 96 A HA 0.220 4.540 4.320 -0.000 0.000 0.235 96 A C 0.102 177.754 177.584 0.113 0.000 1.065 96 A CA 0.135 52.271 52.037 0.164 0.000 0.764 96 A CB 0.065 19.150 19.000 0.142 0.000 1.002 96 A HN 0.449 nan 8.150 nan 0.000 0.502 97 E N 0.592 120.854 120.200 0.103 0.000 2.369 97 E HA 0.340 4.690 4.350 -0.000 0.000 0.270 97 E C -0.858 175.791 176.600 0.083 0.000 0.909 97 E CA -0.963 55.486 56.400 0.082 0.000 0.775 97 E CB 1.886 31.632 29.700 0.077 0.000 1.270 97 E HN 0.654 nan 8.360 nan 0.000 0.445 98 K N 1.069 121.511 120.400 0.070 0.000 2.168 98 K HA 0.386 4.706 4.320 -0.000 0.000 0.258 98 K C -0.206 176.437 176.600 0.072 0.000 1.010 98 K CA -0.098 56.230 56.287 0.068 0.000 0.929 98 K CB 0.641 33.174 32.500 0.054 0.000 0.998 98 K HN 0.368 nan 8.250 nan 0.000 0.479 99 I N 3.722 124.334 120.570 0.069 0.000 2.382 99 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 99 I C -1.770 174.388 176.117 0.068 0.000 1.007 99 I CA -2.120 59.229 61.300 0.082 0.000 1.142 99 I CB 1.541 39.590 38.000 0.082 0.000 1.289 99 I HN 0.470 nan 8.210 nan 0.000 0.453 100 P HA 0.467 nan 4.420 nan 0.000 0.275 100 P C -0.265 177.075 177.300 0.066 0.000 1.228 100 P CA 0.004 63.156 63.100 0.086 0.000 0.786 100 P CB 1.738 33.481 31.700 0.073 0.000 0.927 101 G N -0.076 108.764 108.800 0.067 0.000 2.706 101 G HA2 0.145 4.105 3.960 -0.000 0.000 0.307 101 G HA3 0.145 4.105 3.960 -0.000 0.000 0.307 101 G C 0.428 175.354 174.900 0.043 0.000 1.307 101 G CA -0.232 44.899 45.100 0.052 0.000 0.790 101 G HN 0.490 nan 8.290 nan 0.000 0.503 102 E N -0.258 119.964 120.200 0.038 0.000 2.065 102 E HA -0.195 4.155 4.350 -0.000 0.000 0.201 102 E C 2.287 178.909 176.600 0.036 0.000 1.016 102 E CA 2.253 58.672 56.400 0.031 0.000 0.818 102 E CB -0.160 29.559 29.700 0.032 0.000 0.749 102 E HN 0.315 nan 8.360 nan 0.000 0.453 103 S N -0.412 115.320 115.700 0.054 0.000 2.371 103 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 103 S C 2.150 176.805 174.600 0.091 0.000 1.029 103 S CA 1.576 59.825 58.200 0.083 0.000 0.978 103 S CB -0.379 62.860 63.200 0.065 0.000 0.833 103 S HN 0.596 nan 8.310 nan 0.000 0.466 104 T N 0.697 115.304 114.554 0.088 0.000 2.951 104 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 104 T C 1.671 176.275 174.700 -0.160 0.000 1.073 104 T CA 0.799 62.932 62.100 0.056 0.000 1.134 104 T CB -0.364 68.656 68.868 0.253 0.000 0.884 104 T HN 0.340 nan 8.240 nan 0.000 0.479 105 Q N 0.961 120.717 119.800 -0.073 0.000 2.079 105 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 105 Q C 2.467 178.381 176.000 -0.143 0.000 0.974 105 Q CA 1.235 56.974 55.803 -0.105 0.000 0.840 105 Q CB -0.144 28.571 28.738 -0.038 0.000 0.898 105 Q HN 0.547 nan 8.270 nan 0.000 0.430 106 K N 0.424 120.770 120.400 -0.090 0.000 2.057 106 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 106 K C 2.082 178.592 176.600 -0.149 0.000 1.050 106 K CA 0.929 57.169 56.287 -0.078 0.000 0.935 106 K CB -0.090 32.408 32.500 -0.002 0.000 0.715 106 K HN 0.176 nan 8.250 nan 0.000 0.439 107 L N 0.514 121.608 121.223 -0.215 0.000 2.046 107 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 107 L C 2.713 179.229 176.870 -0.590 0.000 1.077 107 L CA 1.076 55.718 54.840 -0.332 0.000 0.747 107 L CB -0.559 41.328 42.059 -0.286 0.000 0.896 107 L HN 0.213 nan 8.230 nan 0.000 0.432 108 S N -0.247 114.889 115.700 -0.939 0.000 2.359 108 S HA -0.291 4.179 4.470 -0.000 0.000 0.224 108 S C 1.985 176.396 174.600 -0.314 0.000 1.035 108 S CA 1.971 59.703 58.200 -0.780 0.000 1.018 108 S CB -0.182 62.674 63.200 -0.573 0.000 0.876 108 S HN 0.489 nan 8.310 nan 0.000 0.448 109 E N -0.323 119.738 120.200 -0.233 0.000 2.077 109 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 109 E C 2.042 178.578 176.600 -0.106 0.000 0.989 109 E CA 1.418 57.741 56.400 -0.129 0.000 0.800 109 E CB -0.310 29.333 29.700 -0.095 0.000 0.746 109 E HN 0.411 nan 8.360 nan 0.000 0.452 110 V N 0.474 120.318 119.914 -0.116 0.000 2.548 110 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 110 V C 2.179 178.230 176.094 -0.072 0.000 1.055 110 V CA 1.789 64.042 62.300 -0.079 0.000 1.065 110 V CB -0.237 31.547 31.823 -0.066 0.000 0.681 110 V HN 0.460 nan 8.190 nan 0.000 0.462 111 A N -0.311 122.453 122.820 -0.093 0.000 1.902 111 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 111 A C 2.333 179.875 177.584 -0.070 0.000 1.181 111 A CA 2.172 54.171 52.037 -0.064 0.000 0.623 111 A CB -0.561 18.421 19.000 -0.030 0.000 0.818 111 A HN 0.591 nan 8.150 nan 0.000 0.443 112 K N -0.185 120.171 120.400 -0.074 0.000 2.025 112 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 112 K C 1.860 178.430 176.600 -0.050 0.000 1.049 112 K CA 1.572 57.821 56.287 -0.063 0.000 0.933 112 K CB -0.198 32.268 32.500 -0.057 0.000 0.714 112 K HN 0.590 nan 8.250 nan 0.000 0.438 113 E N -0.079 120.094 120.200 -0.045 0.000 2.204 113 E HA -0.085 4.264 4.350 -0.000 0.000 0.194 113 E C 1.626 178.212 176.600 -0.023 0.000 0.989 113 E CA 1.072 57.453 56.400 -0.031 0.000 0.824 113 E CB 0.178 29.861 29.700 -0.030 0.000 0.756 113 E HN 0.220 nan 8.360 nan 0.000 0.477 114 S N 0.085 115.770 115.700 -0.025 0.000 2.548 114 S HA 0.024 4.494 4.470 -0.000 0.000 0.215 114 S C 0.497 175.091 174.600 -0.009 0.000 0.976 114 S CA -0.068 58.126 58.200 -0.010 0.000 0.908 114 S CB 0.497 63.695 63.200 -0.003 0.000 0.781 114 S HN 0.041 nan 8.310 nan 0.000 0.519 115 S N 1.543 117.224 115.700 -0.033 0.000 3.550 115 S HA -0.171 4.299 4.470 -0.000 0.000 0.372 115 S C -0.053 174.520 174.600 -0.045 0.000 0.966 115 S CA 0.779 58.950 58.200 -0.049 0.000 1.229 115 S CB -1.900 61.285 63.200 -0.024 0.000 0.917 115 S HN 0.740 nan 8.310 nan 0.000 0.496 116 I N -3.462 117.069 120.570 -0.066 0.000 3.108 116 I HA 0.770 4.939 4.170 -0.000 0.000 0.312 116 I C -0.437 175.589 176.117 -0.151 0.000 1.095 116 I CA -1.627 59.663 61.300 -0.018 0.000 1.000 116 I CB 1.231 39.269 38.000 0.063 0.000 1.229 116 I HN -0.040 nan 8.210 nan 0.000 0.454 117 Y N 2.668 123.010 120.300 0.069 0.000 2.365 117 Y HA 0.540 5.089 4.550 -0.000 0.000 0.340 117 Y C -0.359 175.550 175.900 0.015 0.000 1.016 117 Y CA -0.401 57.719 58.100 0.033 0.000 1.196 117 Y CB 1.431 39.959 38.460 0.113 0.000 1.167 117 Y HN 0.355 nan 8.280 nan 0.000 0.509 118 L N 5.899 127.169 121.223 0.079 0.000 2.316 118 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 118 L C -1.016 175.864 176.870 0.017 0.000 1.006 118 L CA -0.649 54.226 54.840 0.059 0.000 0.836 118 L CB 0.561 42.656 42.059 0.061 0.000 1.221 118 L HN 0.516 nan 8.230 nan 0.000 0.418 119 I N 5.209 125.782 120.570 0.004 0.000 2.322 119 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 119 I C 1.304 177.425 176.117 0.007 0.000 1.060 119 I CA -0.071 61.218 61.300 -0.017 0.000 1.309 119 I CB 1.173 39.198 38.000 0.041 0.000 1.415 119 I HN 0.861 nan 8.210 nan 0.000 0.492 120 G N 4.826 113.660 108.800 0.055 0.000 3.397 120 G HA2 0.337 4.297 3.960 -0.000 0.000 0.248 120 G HA3 0.337 4.297 3.960 -0.000 0.000 0.248 120 G C 1.047 176.026 174.900 0.131 0.000 1.284 120 G CA 0.297 45.449 45.100 0.087 0.000 1.570 120 G HN 0.984 nan 8.290 nan 0.000 0.587 121 G N 0.366 109.208 108.800 0.069 0.000 2.672 121 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.324 121 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.324 121 G C 0.567 175.619 174.900 0.253 0.000 1.286 121 G CA 1.185 46.391 45.100 0.176 0.000 1.004 121 G HN 1.908 nan 8.290 nan 0.000 0.548 122 S N -0.631 115.267 115.700 0.330 0.000 2.588 122 S HA 0.779 5.249 4.470 -0.000 0.000 0.275 122 S C -0.445 174.300 174.600 0.242 0.000 1.130 122 S CA -0.020 58.337 58.200 0.262 0.000 0.855 122 S CB 2.275 65.591 63.200 0.194 0.000 1.116 122 S HN 2.039 nan 8.310 nan 0.000 0.472 123 I N -2.115 118.551 120.570 0.159 0.000 2.969 123 I HA 0.722 4.892 4.170 -0.000 0.000 0.307 123 I C -3.059 173.107 176.117 0.083 0.000 1.149 123 I CA -3.102 58.241 61.300 0.072 0.000 1.008 123 I CB 2.583 40.600 38.000 0.028 0.000 1.232 123 I HN 0.384 nan 8.210 nan 0.000 0.435 124 P HA 0.141 nan 4.420 nan 0.000 0.271 124 P C -1.186 176.177 177.300 0.105 0.000 1.226 124 P CA 0.349 63.494 63.100 0.075 0.000 0.765 124 P CB 0.871 32.682 31.700 0.185 0.000 0.835 125 E N 2.441 122.708 120.200 0.112 0.000 2.171 125 E HA 0.225 4.575 4.350 -0.000 0.000 0.271 125 E C -0.973 175.730 176.600 0.172 0.000 0.916 125 E CA -0.706 55.780 56.400 0.143 0.000 0.774 125 E CB 1.416 31.207 29.700 0.151 0.000 1.128 125 E HN 0.398 nan 8.360 nan 0.000 0.403 126 E N 3.643 123.926 120.200 0.139 0.000 2.191 126 E HA 0.208 4.558 4.350 -0.000 0.000 0.278 126 E C -1.453 175.236 176.600 0.149 0.000 0.972 126 E CA -0.600 55.877 56.400 0.128 0.000 0.804 126 E CB 1.188 30.938 29.700 0.084 0.000 1.110 126 E HN 0.383 nan 8.360 nan 0.000 0.394 127 D N 2.968 123.480 120.400 0.186 0.000 2.738 127 D HA 0.224 4.864 4.640 -0.000 0.000 0.218 127 D C -0.870 175.521 176.300 0.151 0.000 1.345 127 D CA 0.346 54.444 54.000 0.163 0.000 0.943 127 D CB 1.293 42.193 40.800 0.168 0.000 1.514 127 D HN 0.670 nan 8.370 nan 0.000 0.585 128 A N 2.674 125.546 122.820 0.087 0.000 2.791 128 A HA 0.125 4.445 4.320 -0.000 0.000 0.292 128 A C 1.506 179.120 177.584 0.050 0.000 1.487 128 A CA 1.921 53.996 52.037 0.064 0.000 0.760 128 A CB -2.110 16.931 19.000 0.067 0.000 1.031 128 A HN 1.961 nan 8.150 nan 0.000 0.503 129 G N -2.201 106.622 108.800 0.038 0.000 2.179 129 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 129 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 129 G C 0.086 174.977 174.900 -0.015 0.000 0.977 129 G CA 1.293 46.401 45.100 0.013 0.000 0.641 129 G HN 1.251 nan 8.290 nan 0.000 0.533 130 K N -0.565 119.823 120.400 -0.019 0.000 2.281 130 K HA 0.828 5.148 4.320 -0.000 0.000 0.242 130 K C -0.089 176.381 176.600 -0.217 0.000 0.971 130 K CA -0.867 55.324 56.287 -0.160 0.000 0.834 130 K CB 1.870 34.223 32.500 -0.245 0.000 1.181 130 K HN 0.116 nan 8.250 nan 0.000 0.435 131 L N 2.199 123.190 121.223 -0.386 0.000 2.346 131 L HA 0.552 4.891 4.340 -0.000 0.000 0.274 131 L C -1.137 175.394 176.870 -0.565 0.000 1.007 131 L CA -0.948 53.725 54.840 -0.278 0.000 0.818 131 L CB 0.851 42.846 42.059 -0.107 0.000 1.284 131 L HN 0.555 nan 8.230 nan 0.000 0.424 132 Y N 0.293 120.559 120.300 -0.057 0.000 2.605 132 Y HA 0.358 4.908 4.550 -0.000 0.000 0.343 132 Y C -0.018 175.813 175.900 -0.115 0.000 1.036 132 Y CA -0.983 57.067 58.100 -0.082 0.000 1.065 132 Y CB 1.617 40.040 38.460 -0.062 0.000 1.288 132 Y HN 0.428 nan 8.280 nan 0.000 0.481 133 N N 1.131 119.863 118.700 0.054 0.000 2.485 133 N HA 0.288 5.028 4.740 -0.000 0.000 0.243 133 N C -1.598 173.960 175.510 0.080 0.000 0.987 133 N CA -0.033 53.023 53.050 0.010 0.000 0.940 133 N CB 0.794 39.277 38.487 -0.007 0.000 1.122 133 N HN 0.681 nan 8.380 nan 0.000 0.509 134 T N 2.529 117.139 114.554 0.094 0.000 2.841 134 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 134 T C -0.577 174.200 174.700 0.130 0.000 0.991 134 T CA -0.455 61.698 62.100 0.088 0.000 0.966 134 T CB 0.909 69.814 68.868 0.062 0.000 0.962 134 T HN 0.530 nan 8.240 nan 0.000 0.438 135 C N 5.280 124.665 119.300 0.142 0.000 2.239 135 C HA 0.698 5.158 4.460 -0.000 0.000 0.325 135 C C 0.663 175.695 174.990 0.071 0.000 1.231 135 C CA -0.593 58.512 59.018 0.145 0.000 1.652 135 C CB -1.701 26.142 27.740 0.172 0.000 2.284 135 C HN 0.939 nan 8.230 nan 0.000 0.499 136 S N 5.343 121.075 115.700 0.053 0.000 2.489 136 S HA 0.772 5.242 4.470 -0.000 0.000 0.291 136 S C -0.758 173.688 174.600 -0.256 0.000 1.151 136 S CA -0.631 57.496 58.200 -0.122 0.000 1.082 136 S CB 1.424 64.607 63.200 -0.030 0.000 1.019 136 S HN 0.699 nan 8.310 nan 0.000 0.492 137 V N 3.304 122.902 119.914 -0.527 0.000 2.495 137 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 137 V C -1.119 174.496 176.094 -0.799 0.000 1.031 137 V CA -0.644 61.326 62.300 -0.552 0.000 0.871 137 V CB 0.810 32.214 31.823 -0.698 0.000 0.988 137 V HN 0.879 nan 8.190 nan 0.000 0.432 138 F N 1.898 121.731 119.950 -0.195 0.000 2.495 138 F HA 0.778 5.305 4.527 -0.000 0.000 0.327 138 F C 0.900 176.583 175.800 -0.195 0.000 1.103 138 F CA -0.458 57.451 58.000 -0.152 0.000 0.949 138 F CB 1.945 40.882 39.000 -0.105 0.000 1.142 138 F HN 0.612 nan 8.300 nan 0.000 0.457 139 G N 1.549 110.312 108.800 -0.063 0.000 2.557 139 G HA2 0.390 4.350 3.960 -0.000 0.000 0.292 139 G HA3 0.390 4.350 3.960 -0.000 0.000 0.292 139 G C -1.985 172.718 174.900 -0.328 0.000 1.237 139 G CA -1.456 43.450 45.100 -0.324 0.000 0.978 139 G HN 0.413 nan 8.290 nan 0.000 0.498 140 P HA -0.044 nan 4.420 nan 0.000 0.231 140 P C 0.479 177.684 177.300 -0.158 0.000 1.158 140 P CA 1.085 64.001 63.100 -0.307 0.000 0.763 140 P CB 0.229 31.729 31.700 -0.332 0.000 0.805 141 D N -1.930 118.393 120.400 -0.129 0.000 2.369 141 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 141 D C 1.424 177.703 176.300 -0.035 0.000 1.077 141 D CA 0.343 54.304 54.000 -0.065 0.000 0.842 141 D CB -0.558 40.213 40.800 -0.047 0.000 0.947 141 D HN 0.201 nan 8.370 nan 0.000 0.509 142 G N 0.196 108.982 108.800 -0.025 0.000 2.176 142 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 142 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 142 G C 0.294 175.280 174.900 0.143 0.000 0.979 142 G CA 0.300 45.414 45.100 0.022 0.000 0.641 142 G HN 0.588 nan 8.290 nan 0.000 0.530 143 S N -0.053 115.708 115.700 0.101 0.000 2.549 143 S HA 0.526 4.996 4.470 -0.000 0.000 0.279 143 S C 0.564 175.229 174.600 0.108 0.000 1.321 143 S CA -0.353 57.910 58.200 0.104 0.000 1.054 143 S CB 0.723 63.940 63.200 0.029 0.000 0.899 143 S HN 1.197 nan 8.310 nan 0.000 0.497 144 L N 6.559 127.813 121.223 0.052 0.000 2.477 144 L HA 0.227 4.566 4.340 -0.000 0.000 0.272 144 L C 0.617 177.368 176.870 -0.198 0.000 1.157 144 L CA 0.624 55.293 54.840 -0.285 0.000 0.889 144 L CB 0.063 41.982 42.059 -0.234 0.000 1.158 144 L HN 0.850 nan 8.230 nan 0.000 0.473 145 L N 5.021 126.083 121.223 -0.268 0.000 2.253 145 L HA 0.303 4.642 4.340 -0.000 0.000 0.205 145 L C 0.237 177.046 176.870 -0.101 0.000 1.078 145 L CA 0.212 54.972 54.840 -0.133 0.000 0.805 145 L CB 0.191 42.174 42.059 -0.126 0.000 0.963 145 L HN 0.524 nan 8.230 nan 0.000 0.459 146 V N -0.387 119.420 119.914 -0.178 0.000 3.177 146 V HA 0.312 4.431 4.120 -0.000 0.000 0.287 146 V C -1.847 174.168 176.094 -0.131 0.000 1.465 146 V CA -0.850 61.398 62.300 -0.087 0.000 1.020 146 V CB 2.626 34.463 31.823 0.024 0.000 1.152 146 V HN 0.153 nan 8.190 nan 0.000 0.448 147 K N 3.748 124.112 120.400 -0.060 0.000 2.502 147 K HA 0.481 4.801 4.320 -0.000 0.000 0.254 147 K C -1.410 175.204 176.600 0.023 0.000 0.947 147 K CA -0.655 55.602 56.287 -0.050 0.000 0.834 147 K CB 0.972 33.423 32.500 -0.081 0.000 1.112 147 K HN 0.935 nan 8.250 nan 0.000 0.427 148 H N 5.272 124.327 119.070 -0.025 0.000 2.597 148 H HA 0.286 4.842 4.556 -0.000 0.000 0.303 148 H C -0.873 174.459 175.328 0.007 0.000 1.057 148 H CA -0.594 55.458 56.048 0.006 0.000 1.261 148 H CB 0.691 30.480 29.762 0.046 0.000 1.397 148 H HN 0.550 nan 8.280 nan 0.000 0.461 149 R N 4.226 124.465 120.500 -0.434 0.000 2.265 149 R HA 0.098 4.437 4.340 -0.000 0.000 0.314 149 R C 0.090 176.110 176.300 -0.467 0.000 1.053 149 R CA -0.577 55.334 56.100 -0.315 0.000 0.931 149 R CB 1.448 31.586 30.300 -0.271 0.000 1.024 149 R HN 0.518 nan 8.270 nan 0.000 0.457 150 K N 2.957 123.271 120.400 -0.144 0.000 2.504 150 K HA -0.128 4.192 4.320 -0.000 0.000 0.278 150 K C 0.630 177.195 176.600 -0.058 0.000 1.025 150 K CA 0.334 56.630 56.287 0.015 0.000 1.093 150 K CB 0.410 32.995 32.500 0.142 0.000 0.873 150 K HN 0.579 nan 8.250 nan 0.000 0.483 151 I N 2.987 123.527 120.570 -0.051 0.000 2.400 151 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 151 I C 0.199 176.083 176.117 -0.388 0.000 1.109 151 I CA 0.515 61.642 61.300 -0.287 0.000 1.425 151 I CB -0.001 37.750 38.000 -0.416 0.000 1.094 151 I HN 0.601 nan 8.210 nan 0.000 0.425 152 H N 1.274 120.337 119.070 -0.012 0.000 2.638 152 H HA 0.458 5.014 4.556 -0.000 0.000 0.303 152 H C -0.551 174.942 175.328 0.275 0.000 1.034 152 H CA -0.491 55.556 56.048 -0.002 0.000 1.225 152 H CB 0.646 30.204 29.762 -0.340 0.000 1.394 152 H HN 0.003 nan 8.280 nan 0.000 0.477 153 L N 2.265 123.651 121.223 0.272 0.000 2.436 153 L HA 0.086 4.425 4.340 -0.000 0.000 0.265 153 L C 0.265 177.221 176.870 0.144 0.000 1.168 153 L CA -0.513 54.463 54.840 0.226 0.000 0.815 153 L CB 0.415 42.549 42.059 0.126 0.000 1.109 153 L HN 0.530 nan 8.230 nan 0.000 0.462 154 F N 2.644 122.524 119.950 -0.118 0.000 2.566 154 F HA 0.185 4.712 4.527 -0.000 0.000 0.349 154 F C -0.366 175.304 175.800 -0.218 0.000 1.245 154 F CA -0.868 56.848 58.000 -0.473 0.000 1.169 154 F CB -0.442 38.404 39.000 -0.257 0.000 1.470 154 F HN 0.304 nan 8.300 nan 0.000 0.634 155 D N 7.714 127.843 120.400 -0.452 0.000 2.446 155 D HA 0.320 4.960 4.640 -0.000 0.000 0.251 155 D C -0.163 175.985 176.300 -0.254 0.000 1.137 155 D CA 0.082 53.926 54.000 -0.260 0.000 0.890 155 D CB 1.080 41.839 40.800 -0.067 0.000 1.071 155 D HN 0.537 nan 8.370 nan 0.000 0.528 156 I N -1.983 118.390 120.570 -0.328 0.000 3.074 156 I HA 0.722 4.892 4.170 -0.000 0.000 0.310 156 I C -1.318 174.739 176.117 -0.101 0.000 1.153 156 I CA -0.868 60.340 61.300 -0.154 0.000 0.993 156 I CB 3.232 41.169 38.000 -0.106 0.000 1.237 156 I HN -0.205 nan 8.210 nan 0.000 0.443 157 D N 3.370 123.754 120.400 -0.026 0.000 2.323 157 D HA 0.366 5.006 4.640 -0.000 0.000 0.242 157 D C -1.545 174.764 176.300 0.015 0.000 1.347 157 D CA -0.084 53.910 54.000 -0.011 0.000 0.988 157 D CB 2.014 42.805 40.800 -0.015 0.000 1.314 157 D HN 0.420 nan 8.370 nan 0.000 0.564 158 V N 5.048 124.979 119.914 0.028 0.000 2.318 158 V HA 0.389 4.509 4.120 -0.000 0.000 0.271 158 V C -1.974 174.136 176.094 0.026 0.000 1.030 158 V CA -1.654 60.667 62.300 0.035 0.000 0.844 158 V CB 1.193 33.046 31.823 0.050 0.000 1.015 158 V HN 0.389 nan 8.190 nan 0.000 0.460 159 P HA 0.145 nan 4.420 nan 0.000 0.261 159 P C 1.062 178.371 177.300 0.015 0.000 1.183 159 P CA 1.286 64.394 63.100 0.013 0.000 0.761 159 P CB 0.482 32.188 31.700 0.010 0.000 0.785 160 G N 2.619 111.428 108.800 0.014 0.000 2.162 160 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.260 160 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.260 160 G C 0.918 175.830 174.900 0.020 0.000 0.976 160 G CA 0.342 45.451 45.100 0.015 0.000 0.655 160 G HN 0.510 nan 8.290 nan 0.000 0.533 161 K N -1.573 118.844 120.400 0.028 0.000 2.625 161 K HA 0.508 4.827 4.320 -0.000 0.000 0.202 161 K C 0.141 176.775 176.600 0.057 0.000 1.412 161 K CA 0.838 57.146 56.287 0.034 0.000 0.989 161 K CB 0.705 33.222 32.500 0.028 0.000 1.682 161 K HN 0.804 nan 8.250 nan 0.000 0.496 162 I N 1.212 121.824 120.570 0.071 0.000 2.715 162 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 162 I C -2.070 174.100 176.117 0.089 0.000 1.371 162 I CA 0.101 61.472 61.300 0.118 0.000 1.056 162 I CB 2.144 40.254 38.000 0.183 0.000 1.339 162 I HN 0.047 nan 8.210 nan 0.000 0.425 163 T N 7.630 122.233 114.554 0.083 0.000 2.841 163 T HA 0.655 5.005 4.350 -0.000 0.000 0.285 163 T C -1.283 173.432 174.700 0.026 0.000 0.991 163 T CA -0.270 61.839 62.100 0.016 0.000 0.966 163 T CB 0.815 69.670 68.868 -0.020 0.000 0.962 163 T HN 0.380 nan 8.240 nan 0.000 0.438 164 F N 2.320 122.121 119.950 -0.249 0.000 2.581 164 F HA 0.534 5.061 4.527 -0.000 0.000 0.311 164 F C -0.630 174.955 175.800 -0.358 0.000 1.113 164 F CA -0.709 57.095 58.000 -0.326 0.000 0.935 164 F CB 2.288 40.948 39.000 -0.567 0.000 1.232 164 F HN 0.377 nan 8.300 nan 0.000 0.445 165 Q N 3.965 123.600 119.800 -0.274 0.000 3.064 165 Q HA 0.192 4.532 4.340 -0.000 0.000 0.258 165 Q C 0.525 176.504 176.000 -0.035 0.000 0.972 165 Q CA -0.036 55.691 55.803 -0.127 0.000 0.761 165 Q CB 0.945 29.591 28.738 -0.153 0.000 1.281 165 Q HN 0.810 nan 8.270 nan 0.000 0.455 166 E N 0.141 120.480 120.200 0.233 0.000 2.160 166 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 166 E C 1.024 177.710 176.600 0.144 0.000 0.991 166 E CA 1.539 58.144 56.400 0.342 0.000 0.810 166 E CB 0.295 30.258 29.700 0.438 0.000 0.742 166 E HN 0.664 nan 8.360 nan 0.000 0.466 167 S N 0.473 116.215 115.700 0.069 0.000 2.555 167 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 167 S C 1.702 176.298 174.600 -0.008 0.000 0.978 167 S CA 0.888 59.100 58.200 0.020 0.000 0.934 167 S CB -0.219 62.989 63.200 0.014 0.000 0.766 167 S HN 0.347 nan 8.310 nan 0.000 0.533 168 K N 0.416 120.807 120.400 -0.016 0.000 2.366 168 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 168 K C 1.063 177.646 176.600 -0.028 0.000 1.044 168 K CA 1.257 57.521 56.287 -0.039 0.000 0.973 168 K CB -0.269 32.187 32.500 -0.073 0.000 0.767 168 K HN 0.330 nan 8.250 nan 0.000 0.475 169 T N 0.661 115.221 114.554 0.010 0.000 3.028 169 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 169 T C 0.526 175.224 174.700 -0.004 0.000 0.979 169 T CA -0.263 61.857 62.100 0.033 0.000 1.004 169 T CB 0.277 69.224 68.868 0.131 0.000 1.120 169 T HN -0.015 nan 8.240 nan 0.000 0.482 170 L N 1.502 122.715 121.223 -0.017 0.000 2.375 170 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 170 L C -0.143 176.631 176.870 -0.159 0.000 1.058 170 L CA -0.642 54.118 54.840 -0.133 0.000 0.803 170 L CB 1.362 43.328 42.059 -0.154 0.000 1.212 170 L HN 0.045 nan 8.230 nan 0.000 0.451 171 S N 0.994 116.513 115.700 -0.302 0.000 2.537 171 S HA 0.547 5.017 4.470 -0.000 0.000 0.301 171 S C -2.467 172.079 174.600 -0.089 0.000 1.092 171 S CA -1.108 56.941 58.200 -0.252 0.000 1.048 171 S CB 1.942 64.879 63.200 -0.438 0.000 1.053 171 S HN 0.402 nan 8.310 nan 0.000 0.501 172 P HA 0.299 nan 4.420 nan 0.000 0.281 172 P C -0.000 177.350 177.300 0.083 0.000 1.249 172 P CA -0.305 62.811 63.100 0.027 0.000 0.810 172 P CB 0.397 32.069 31.700 -0.047 0.000 1.008 173 G N 1.073 109.857 108.800 -0.025 0.000 2.572 173 G HA2 0.355 4.315 3.960 -0.000 0.000 0.261 173 G HA3 0.355 4.315 3.960 -0.000 0.000 0.261 173 G C -0.233 174.552 174.900 -0.192 0.000 1.197 173 G CA -0.439 44.575 45.100 -0.143 0.000 0.870 173 G HN 0.596 nan 8.290 nan 0.000 0.548 174 D N -2.249 118.031 120.400 -0.201 0.000 2.692 174 D HA 0.204 4.844 4.640 -0.000 0.000 0.290 174 D C 0.200 176.365 176.300 -0.224 0.000 1.455 174 D CA -0.214 53.666 54.000 -0.202 0.000 0.796 174 D CB 0.061 40.787 40.800 -0.122 0.000 1.131 174 D HN 0.420 nan 8.370 nan 0.000 0.467 175 S N -1.005 114.543 115.700 -0.254 0.000 2.546 175 S HA 0.670 5.140 4.470 -0.000 0.000 0.274 175 S C -0.648 173.858 174.600 -0.158 0.000 1.121 175 S CA -0.973 57.118 58.200 -0.182 0.000 0.887 175 S CB 0.884 64.058 63.200 -0.044 0.000 1.094 175 S HN -0.030 nan 8.310 nan 0.000 0.474 176 F N 1.650 121.677 119.950 0.128 0.000 2.418 176 F HA 0.531 5.058 4.527 -0.000 0.000 0.341 176 F C 1.021 177.013 175.800 0.319 0.000 1.120 176 F CA 0.029 58.172 58.000 0.238 0.000 1.232 176 F CB 1.053 40.132 39.000 0.131 0.000 1.175 176 F HN 0.596 nan 8.300 nan 0.000 0.569 177 S N 0.762 116.831 115.700 0.614 0.000 2.707 177 S HA 0.597 5.067 4.470 -0.000 0.000 0.303 177 S C -0.405 174.239 174.600 0.073 0.000 1.132 177 S CA -0.906 57.482 58.200 0.314 0.000 1.046 177 S CB 1.428 64.822 63.200 0.323 0.000 1.004 177 S HN 0.726 nan 8.310 nan 0.000 0.483 178 T N 0.226 114.823 114.554 0.071 0.000 2.901 178 T HA 0.896 5.246 4.350 -0.000 0.000 0.293 178 T C -0.820 173.933 174.700 0.088 0.000 1.084 178 T CA -0.928 61.131 62.100 -0.067 0.000 1.008 178 T CB 1.328 70.138 68.868 -0.096 0.000 1.170 178 T HN 0.555 nan 8.240 nan 0.000 0.509 179 F N -1.165 118.708 119.950 -0.127 0.000 2.626 179 F HA 0.790 5.317 4.527 -0.000 0.000 0.311 179 F C -1.465 174.251 175.800 -0.141 0.000 1.088 179 F CA -1.136 56.804 58.000 -0.101 0.000 0.949 179 F CB 1.334 40.288 39.000 -0.076 0.000 1.322 179 F HN 0.409 nan 8.300 nan 0.000 0.461 180 D N 1.479 121.866 120.400 -0.021 0.000 2.163 180 D HA 0.468 5.108 4.640 -0.000 0.000 0.248 180 D C -0.264 175.911 176.300 -0.209 0.000 1.035 180 D CA 0.083 53.982 54.000 -0.168 0.000 0.872 180 D CB 2.263 43.015 40.800 -0.081 0.000 1.183 180 D HN 0.850 nan 8.370 nan 0.000 0.445 181 T N -1.960 112.337 114.554 -0.427 0.000 2.888 181 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 181 T C -2.147 172.260 174.700 -0.488 0.000 1.063 181 T CA -1.685 60.032 62.100 -0.637 0.000 1.010 181 T CB 1.770 70.104 68.868 -0.891 0.000 1.214 181 T HN -0.098 nan 8.240 nan 0.000 0.533 182 P HA 0.056 nan 4.420 nan 0.000 0.225 182 P C 0.298 177.253 177.300 -0.574 0.000 1.148 182 P CA 0.850 63.597 63.100 -0.588 0.000 0.779 182 P CB -0.197 31.097 31.700 -0.676 0.000 0.780 183 Y N -0.835 119.320 120.300 -0.242 0.000 2.396 183 Y HA 0.174 4.723 4.550 -0.000 0.000 0.292 183 Y C 1.683 177.481 175.900 -0.170 0.000 1.128 183 Y CA -0.182 57.801 58.100 -0.195 0.000 1.194 183 Y CB -0.660 37.590 38.460 -0.351 0.000 1.124 183 Y HN 0.084 nan 8.280 nan 0.000 0.543 184 C N -1.921 117.295 119.300 -0.140 0.000 3.216 184 C HA 0.491 4.951 4.460 -0.000 0.000 0.346 184 C C -1.110 173.721 174.990 -0.265 0.000 1.384 184 C CA -1.954 56.983 59.018 -0.135 0.000 1.208 184 C CB 1.165 28.884 27.740 -0.035 0.000 1.483 184 C HN 0.232 nan 8.230 nan 0.000 0.453 185 K N 0.948 121.211 120.400 -0.229 0.000 2.174 185 K HA 0.717 5.037 4.320 -0.000 0.000 0.275 185 K C -0.986 175.375 176.600 -0.398 0.000 1.015 185 K CA -0.296 55.800 56.287 -0.317 0.000 0.933 185 K CB 1.184 33.563 32.500 -0.201 0.000 1.025 185 K HN 0.658 nan 8.250 nan 0.000 0.463 186 V N 2.624 122.138 119.914 -0.665 0.000 2.555 186 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 186 V C 0.367 176.076 176.094 -0.643 0.000 1.038 186 V CA -0.854 61.027 62.300 -0.698 0.000 0.887 186 V CB 1.656 32.802 31.823 -1.128 0.000 0.991 186 V HN 0.959 nan 8.190 nan 0.000 0.434 187 G N 3.570 112.005 108.800 -0.608 0.000 2.432 187 G HA2 0.777 4.737 3.960 -0.000 0.000 0.331 187 G HA3 0.777 4.737 3.960 -0.000 0.000 0.331 187 G C -1.303 173.093 174.900 -0.841 0.000 1.170 187 G CA -0.649 43.830 45.100 -1.035 0.000 0.943 187 G HN 0.574 nan 8.290 nan 0.000 0.483 188 L N 0.564 121.265 121.223 -0.870 0.000 2.386 188 L HA 0.804 5.144 4.340 -0.000 0.000 0.271 188 L C 0.497 176.990 176.870 -0.629 0.000 0.993 188 L CA -0.717 53.781 54.840 -0.570 0.000 0.819 188 L CB 2.512 44.362 42.059 -0.350 0.000 1.294 188 L HN 0.748 nan 8.230 nan 0.000 0.414 189 G N 2.223 110.680 108.800 -0.573 0.000 2.672 189 G HA2 0.792 4.752 3.960 -0.000 0.000 0.292 189 G HA3 0.792 4.752 3.960 -0.000 0.000 0.292 189 G C -1.491 173.511 174.900 0.170 0.000 1.375 189 G CA -0.519 44.484 45.100 -0.162 0.000 0.890 189 G HN 0.395 nan 8.290 nan 0.000 0.476 190 I N 0.785 121.600 120.570 0.409 0.000 2.389 190 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 190 I C 1.184 177.548 176.117 0.410 0.000 0.999 190 I CA -0.445 61.081 61.300 0.378 0.000 1.129 190 I CB 1.311 39.506 38.000 0.324 0.000 1.288 190 I HN 0.859 nan 8.210 nan 0.000 0.444 191 C N 5.138 124.667 119.300 0.383 0.000 5.875 191 C HA -0.412 4.048 4.460 -0.000 0.000 0.327 191 C C 2.235 177.504 174.990 0.465 0.000 2.430 191 C CA 1.965 61.217 59.018 0.391 0.000 2.195 191 C CB -1.452 26.419 27.740 0.219 0.000 3.235 191 C HN 0.859 nan 8.230 nan 0.000 0.265 192 Y N 2.284 122.741 120.300 0.263 0.000 2.298 192 Y HA -0.104 4.446 4.550 -0.000 0.000 0.287 192 Y C 2.120 178.286 175.900 0.444 0.000 1.164 192 Y CA 2.412 60.707 58.100 0.324 0.000 1.229 192 Y CB -0.605 38.076 38.460 0.369 0.000 0.977 192 Y HN 0.575 nan 8.280 nan 0.000 0.538 193 D N -0.304 120.415 120.400 0.531 0.000 2.228 193 D HA -0.267 4.373 4.640 -0.000 0.000 0.203 193 D C 2.151 178.688 176.300 0.395 0.000 0.988 193 D CA 1.375 55.698 54.000 0.537 0.000 0.864 193 D CB -0.396 40.772 40.800 0.614 0.000 0.928 193 D HN 0.439 nan 8.370 nan 0.000 0.469 194 M N 0.004 119.698 119.600 0.157 0.000 2.460 194 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 194 M C 1.572 177.751 176.300 -0.202 0.000 1.071 194 M CA 0.985 56.100 55.300 -0.309 0.000 1.096 194 M CB 0.188 32.419 32.600 -0.616 0.000 1.408 194 M HN -0.158 nan 8.290 nan 0.000 0.463 195 R N -0.915 119.467 120.500 -0.195 0.000 2.299 195 R HA 0.035 4.375 4.340 -0.000 0.000 0.197 195 R C -0.585 175.260 176.300 -0.757 0.000 0.971 195 R CA 0.253 56.038 56.100 -0.525 0.000 1.030 195 R CB 0.132 29.928 30.300 -0.839 0.000 0.932 195 R HN 0.198 nan 8.270 nan 0.000 0.477 196 F N -0.242 119.536 119.950 -0.286 0.000 2.311 196 F HA 0.316 4.843 4.527 -0.000 0.000 0.371 196 F C 1.096 176.832 175.800 -0.107 0.000 1.083 196 F CA -0.754 57.086 58.000 -0.268 0.000 1.113 196 F CB 1.340 40.004 39.000 -0.560 0.000 1.349 196 F HN -0.102 nan 8.300 nan 0.000 0.470 197 A N 2.043 124.848 122.820 -0.025 0.000 1.978 197 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 197 A C 2.017 179.633 177.584 0.054 0.000 1.170 197 A CA 1.711 53.745 52.037 -0.005 0.000 0.636 197 A CB -0.346 18.620 19.000 -0.056 0.000 0.810 197 A HN 0.704 nan 8.150 nan 0.000 0.448 198 E N -0.601 119.651 120.200 0.087 0.000 2.153 198 E HA -0.164 4.185 4.350 -0.000 0.000 0.194 198 E C 1.795 178.450 176.600 0.093 0.000 0.988 198 E CA 1.036 57.491 56.400 0.092 0.000 0.811 198 E CB -0.309 29.471 29.700 0.133 0.000 0.746 198 E HN 0.535 nan 8.360 nan 0.000 0.466 199 L N 0.478 121.792 121.223 0.151 0.000 2.017 199 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 199 L C 2.067 178.889 176.870 -0.080 0.000 1.073 199 L CA 2.108 56.998 54.840 0.084 0.000 0.745 199 L CB -0.834 41.363 42.059 0.231 0.000 0.894 199 L HN 0.116 nan 8.230 nan 0.000 0.432 200 A N -1.342 121.552 122.820 0.124 0.000 1.930 200 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 200 A C 2.170 179.808 177.584 0.089 0.000 1.175 200 A CA 1.566 53.717 52.037 0.190 0.000 0.627 200 A CB -0.509 18.622 19.000 0.218 0.000 0.815 200 A HN 0.646 nan 8.150 nan 0.000 0.443 201 Q N -0.491 119.328 119.800 0.031 0.000 2.084 201 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 201 Q C 1.971 177.947 176.000 -0.041 0.000 0.978 201 Q CA 1.670 57.475 55.803 0.002 0.000 0.844 201 Q CB -0.320 28.416 28.738 -0.003 0.000 0.898 201 Q HN 0.745 nan 8.270 nan 0.000 0.426 202 I N -0.549 119.942 120.570 -0.131 0.000 2.252 202 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 202 I C 1.751 177.765 176.117 -0.171 0.000 1.102 202 I CA 0.928 62.070 61.300 -0.264 0.000 1.385 202 I CB -0.207 37.450 38.000 -0.572 0.000 1.064 202 I HN 0.191 nan 8.210 nan 0.000 0.414 203 Y N 0.887 121.145 120.300 -0.070 0.000 2.165 203 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 203 Y C 2.650 178.519 175.900 -0.051 0.000 1.155 203 Y CA 0.866 58.933 58.100 -0.056 0.000 1.164 203 Y CB -1.233 37.212 38.460 -0.025 0.000 0.978 203 Y HN 0.131 nan 8.280 nan 0.000 0.513 204 A N -0.209 122.685 122.820 0.123 0.000 1.898 204 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 204 A C 2.164 179.765 177.584 0.029 0.000 1.181 204 A CA 1.629 53.704 52.037 0.063 0.000 0.620 204 A CB -0.726 18.305 19.000 0.051 0.000 0.819 204 A HN 0.528 nan 8.150 nan 0.000 0.442 205 Q N -0.681 119.123 119.800 0.007 0.000 2.135 205 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 205 Q C 1.879 177.870 176.000 -0.015 0.000 0.981 205 Q CA 1.474 57.269 55.803 -0.014 0.000 0.856 205 Q CB -0.145 28.566 28.738 -0.045 0.000 0.902 205 Q HN 0.597 nan 8.270 nan 0.000 0.425 206 R N -0.940 119.555 120.500 -0.009 0.000 2.313 206 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 206 R C 0.809 177.107 176.300 -0.003 0.000 0.958 206 R CA 0.538 56.635 56.100 -0.006 0.000 1.047 206 R CB 0.489 30.794 30.300 0.008 0.000 0.955 206 R HN 0.382 nan 8.270 nan 0.000 0.481 207 G N 0.396 109.196 108.800 0.000 0.000 2.159 207 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 207 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 207 G C 0.220 175.106 174.900 -0.023 0.000 0.986 207 G CA -0.411 44.683 45.100 -0.010 0.000 0.651 207 G HN 0.321 nan 8.290 nan 0.000 0.523 208 C N 0.792 120.079 119.300 -0.021 0.000 2.653 208 C HA 0.421 4.881 4.460 -0.000 0.000 0.421 208 C C 1.707 176.688 174.990 -0.016 0.000 1.334 208 C CA 0.471 59.451 59.018 -0.063 0.000 1.885 208 C CB 0.849 28.534 27.740 -0.092 0.000 2.645 208 C HN 0.642 nan 8.230 nan 0.000 0.601 209 Q N 0.534 120.326 119.800 -0.014 0.000 2.280 209 Q HA 0.272 4.612 4.340 -0.000 0.000 0.228 209 Q C -0.395 175.686 176.000 0.135 0.000 0.857 209 Q CA 0.022 55.869 55.803 0.074 0.000 0.939 209 Q CB 0.556 29.358 28.738 0.106 0.000 1.114 209 Q HN 0.657 nan 8.270 nan 0.000 0.514 210 L N 0.744 121.995 121.223 0.047 0.000 2.410 210 L HA 0.472 4.812 4.340 -0.000 0.000 0.270 210 L C -1.823 175.012 176.870 -0.058 0.000 0.983 210 L CA -0.625 54.256 54.840 0.069 0.000 0.822 210 L CB 1.591 43.708 42.059 0.096 0.000 1.285 210 L HN -0.101 nan 8.230 nan 0.000 0.409 211 L N 5.675 126.885 121.223 -0.022 0.000 2.322 211 L HA 0.714 5.054 4.340 -0.000 0.000 0.281 211 L C -0.904 175.900 176.870 -0.110 0.000 1.014 211 L CA -1.006 53.749 54.840 -0.141 0.000 0.815 211 L CB 1.921 43.956 42.059 -0.039 0.000 1.247 211 L HN 0.326 nan 8.230 nan 0.000 0.421 212 V N 3.049 122.826 119.914 -0.229 0.000 2.448 212 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 212 V C -1.094 174.870 176.094 -0.217 0.000 1.025 212 V CA -0.521 61.718 62.300 -0.100 0.000 0.859 212 V CB 1.543 33.361 31.823 -0.009 0.000 0.988 212 V HN 0.455 nan 8.190 nan 0.000 0.431 213 Y N 5.205 125.507 120.300 0.004 0.000 2.686 213 Y HA 0.418 4.967 4.550 -0.000 0.000 0.331 213 Y C -2.413 173.529 175.900 0.069 0.000 0.996 213 Y CA -2.714 55.403 58.100 0.029 0.000 1.293 213 Y CB 1.508 39.960 38.460 -0.013 0.000 1.092 213 Y HN 0.492 nan 8.280 nan 0.000 0.524 214 P HA 0.247 nan 4.420 nan 0.000 0.265 214 P C 0.240 177.697 177.300 0.261 0.000 1.193 214 P CA 0.307 63.536 63.100 0.214 0.000 0.765 214 P CB 0.985 32.790 31.700 0.175 0.000 0.823 215 G N 1.069 110.046 108.800 0.295 0.000 2.519 215 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 215 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 215 G C -2.070 173.015 174.900 0.308 0.000 1.507 215 G CA -0.339 44.950 45.100 0.314 0.000 0.806 215 G HN 0.442 nan 8.290 nan 0.000 0.523 216 A N 0.731 123.655 122.820 0.173 0.000 2.410 216 A HA 0.767 5.087 4.320 -0.000 0.000 0.289 216 A C -0.758 177.010 177.584 0.307 0.000 1.200 216 A CA -0.562 51.545 52.037 0.117 0.000 0.751 216 A CB 0.469 19.529 19.000 0.100 0.000 1.161 216 A HN 0.553 nan 8.150 nan 0.000 0.459 217 F N 1.497 121.373 119.950 -0.123 0.000 2.299 217 F HA 0.413 4.940 4.527 -0.000 0.000 0.293 217 F C 1.140 176.904 175.800 -0.060 0.000 1.252 217 F CA -0.362 57.621 58.000 -0.028 0.000 1.160 217 F CB 0.775 39.758 39.000 -0.029 0.000 1.405 217 F HN 0.790 nan 8.300 nan 0.000 0.517 218 N N -1.413 117.324 118.700 0.061 0.000 3.091 218 N HA 0.367 5.107 4.740 -0.000 0.000 0.329 218 N C -0.206 175.287 175.510 -0.030 0.000 1.430 218 N CA -0.604 52.374 53.050 -0.119 0.000 0.755 218 N CB 0.195 38.507 38.487 -0.293 0.000 1.626 218 N HN 0.126 nan 8.380 nan 0.000 0.614 219 L N -0.440 120.779 121.223 -0.006 0.000 2.362 219 L HA 0.085 4.425 4.340 -0.000 0.000 0.219 219 L C 1.523 178.344 176.870 -0.082 0.000 1.134 219 L CA 1.464 56.336 54.840 0.053 0.000 0.807 219 L CB -1.363 40.746 42.059 0.083 0.000 0.927 219 L HN 0.784 nan 8.230 nan 0.000 0.447 220 T N -2.073 112.424 114.554 -0.095 0.000 2.904 220 T HA -0.065 4.284 4.350 -0.000 0.000 0.243 220 T C 1.782 176.365 174.700 -0.195 0.000 1.024 220 T CA 1.370 63.402 62.100 -0.113 0.000 1.158 220 T CB -0.106 68.740 68.868 -0.037 0.000 0.867 220 T HN 0.438 nan 8.240 nan 0.000 0.429 221 T N 0.218 114.690 114.554 -0.137 0.000 2.995 221 T HA 0.108 4.457 4.350 -0.000 0.000 0.269 221 T C 2.194 176.827 174.700 -0.112 0.000 1.091 221 T CA 1.114 63.151 62.100 -0.106 0.000 1.128 221 T CB -0.766 68.037 68.868 -0.108 0.000 0.891 221 T HN 0.324 nan 8.240 nan 0.000 0.492 222 G N 2.961 111.510 108.800 -0.418 0.000 2.484 222 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.215 222 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.215 222 G C -0.328 173.770 174.900 -1.337 0.000 1.219 222 G CA 0.826 45.192 45.100 -1.224 0.000 0.791 222 G HN 0.481 nan 8.290 nan 0.000 0.550 223 P HA -0.010 nan 4.420 nan 0.000 0.218 223 P C 1.982 179.074 177.300 -0.346 0.000 1.149 223 P CA 1.971 64.674 63.100 -0.662 0.000 0.817 223 P CB -0.155 31.298 31.700 -0.412 0.000 0.785 224 A N -0.634 121.935 122.820 -0.418 0.000 1.872 224 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 224 A C 1.684 179.085 177.584 -0.306 0.000 1.187 224 A CA 1.647 53.392 52.037 -0.487 0.000 0.614 224 A CB -1.342 17.082 19.000 -0.960 0.000 0.826 224 A HN 0.312 nan 8.150 nan 0.000 0.442 225 H N -4.716 114.383 119.070 0.048 0.000 3.400 225 H HA 0.058 4.614 4.556 -0.000 0.000 0.251 225 H C 1.630 177.063 175.328 0.176 0.000 1.040 225 H CA -0.287 55.847 56.048 0.142 0.000 1.175 225 H CB -0.063 29.845 29.762 0.243 0.000 1.487 225 H HN 0.610 nan 8.280 nan 0.000 0.505 226 W N 2.914 124.219 121.300 0.008 0.000 2.333 226 W HA -0.208 4.451 4.660 -0.000 0.000 0.316 226 W C 1.750 178.167 176.519 -0.170 0.000 1.215 226 W CA 2.255 59.420 57.345 -0.299 0.000 1.278 226 W CB 0.009 29.309 29.460 -0.267 0.000 1.154 226 W HN 0.259 nan 8.180 nan 0.000 0.486 227 E N 0.362 120.615 120.200 0.089 0.000 2.072 227 E HA -0.254 4.096 4.350 -0.000 0.000 0.190 227 E C 2.347 178.895 176.600 -0.087 0.000 0.982 227 E CA 1.296 57.670 56.400 -0.043 0.000 0.803 227 E CB -0.495 29.259 29.700 0.091 0.000 0.755 227 E HN 0.167 nan 8.360 nan 0.000 0.453 228 L N 1.040 122.250 121.223 -0.022 0.000 2.013 228 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 228 L C 2.049 178.866 176.870 -0.089 0.000 1.073 228 L CA 1.727 56.548 54.840 -0.032 0.000 0.753 228 L CB -0.549 41.525 42.059 0.026 0.000 0.890 228 L HN 0.234 nan 8.230 nan 0.000 0.432 229 L N -1.073 120.081 121.223 -0.115 0.000 2.017 229 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 229 L C 2.695 179.413 176.870 -0.253 0.000 1.073 229 L CA 1.529 56.260 54.840 -0.182 0.000 0.745 229 L CB -0.628 41.318 42.059 -0.188 0.000 0.894 229 L HN 0.394 nan 8.230 nan 0.000 0.432 230 Q N -0.239 119.357 119.800 -0.339 0.000 2.061 230 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 230 Q C 2.382 178.274 176.000 -0.180 0.000 0.984 230 Q CA 1.607 57.218 55.803 -0.319 0.000 0.846 230 Q CB -0.157 28.340 28.738 -0.402 0.000 0.902 230 Q HN 0.440 nan 8.270 nan 0.000 0.421 231 R N 0.168 120.578 120.500 -0.151 0.000 2.096 231 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 231 R C 2.309 178.549 176.300 -0.101 0.000 1.127 231 R CA 1.110 57.148 56.100 -0.103 0.000 0.968 231 R CB -0.405 29.846 30.300 -0.082 0.000 0.861 231 R HN 0.222 nan 8.270 nan 0.000 0.440 232 A N 1.419 124.174 122.820 -0.109 0.000 1.877 232 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 232 A C 2.059 179.592 177.584 -0.086 0.000 1.186 232 A CA 1.151 53.127 52.037 -0.102 0.000 0.620 232 A CB -0.295 18.640 19.000 -0.109 0.000 0.822 232 A HN 0.112 nan 8.150 nan 0.000 0.443 233 R N -0.262 120.187 120.500 -0.085 0.000 2.081 233 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 233 R C 2.406 178.700 176.300 -0.010 0.000 1.131 233 R CA 1.458 57.540 56.100 -0.029 0.000 0.960 233 R CB -1.205 29.097 30.300 0.003 0.000 0.856 233 R HN 0.547 nan 8.270 nan 0.000 0.436 234 A N 0.496 123.296 122.820 -0.034 0.000 1.855 234 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 234 A C 2.401 179.949 177.584 -0.060 0.000 1.191 234 A CA 1.598 53.611 52.037 -0.041 0.000 0.613 234 A CB -0.802 18.163 19.000 -0.059 0.000 0.829 234 A HN 0.156 nan 8.150 nan 0.000 0.442 235 V N 0.242 120.109 119.914 -0.079 0.000 2.453 235 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 235 V C 1.866 177.908 176.094 -0.086 0.000 1.048 235 V CA 2.590 64.829 62.300 -0.103 0.000 1.049 235 V CB -0.602 31.132 31.823 -0.147 0.000 0.672 235 V HN 0.530 nan 8.190 nan 0.000 0.457 236 D N 0.192 120.549 120.400 -0.071 0.000 2.183 236 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 236 D C 1.654 177.933 176.300 -0.035 0.000 0.969 236 D CA 1.139 55.102 54.000 -0.060 0.000 0.842 236 D CB -0.165 40.599 40.800 -0.060 0.000 0.957 236 D HN 0.505 nan 8.370 nan 0.000 0.484 237 N N 0.380 119.069 118.700 -0.019 0.000 2.205 237 N HA 0.012 4.752 4.740 -0.000 0.000 0.201 237 N C -0.317 175.195 175.510 0.003 0.000 1.128 237 N CA 0.048 53.100 53.050 0.004 0.000 0.867 237 N CB 0.709 39.214 38.487 0.030 0.000 0.996 237 N HN 0.178 nan 8.380 nan 0.000 0.503 238 Q N 0.329 120.119 119.800 -0.017 0.000 2.452 238 Q HA -0.137 4.203 4.340 -0.000 0.000 0.318 238 Q C -0.605 175.380 176.000 -0.025 0.000 1.386 238 Q CA 0.278 56.068 55.803 -0.022 0.000 0.872 238 Q CB -1.857 26.881 28.738 -0.001 0.000 1.151 238 Q HN 0.302 nan 8.270 nan 0.000 0.417 239 V N -4.025 115.867 119.914 -0.036 0.000 3.040 239 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 239 V C -0.328 175.728 176.094 -0.062 0.000 1.115 239 V CA -1.279 61.019 62.300 -0.002 0.000 0.998 239 V CB 1.409 33.266 31.823 0.056 0.000 1.042 239 V HN 0.187 nan 8.190 nan 0.000 0.433 240 Y N 1.024 121.339 120.300 0.025 0.000 2.411 240 Y HA 0.603 5.153 4.550 0.000 0.000 0.333 240 Y C 0.443 176.357 175.900 0.023 0.000 1.186 240 Y CA 0.217 58.326 58.100 0.016 0.000 1.381 240 Y CB 1.388 39.848 38.460 0.001 0.000 1.273 240 Y HN 0.536 nan 8.280 nan 0.000 0.546 241 V N 2.605 122.617 119.914 0.162 0.000 2.709 241 V HA 0.823 4.943 4.120 -0.000 0.000 0.308 241 V C -0.585 175.566 176.094 0.095 0.000 1.062 241 V CA -0.983 61.393 62.300 0.126 0.000 0.901 241 V CB 1.629 33.502 31.823 0.085 0.000 1.003 241 V HN 0.843 nan 8.190 nan 0.000 0.425 242 A N 2.786 125.664 122.820 0.097 0.000 2.414 242 A HA 0.940 5.260 4.320 -0.000 0.000 0.306 242 A C -0.192 177.429 177.584 0.061 0.000 1.054 242 A CA -0.531 51.543 52.037 0.061 0.000 0.724 242 A CB 1.873 20.913 19.000 0.067 0.000 1.267 242 A HN 0.933 nan 8.150 nan 0.000 0.418 243 T N -0.629 113.930 114.554 0.008 0.000 2.829 243 T HA 0.753 5.103 4.350 -0.000 0.000 0.280 243 T C -0.347 174.458 174.700 0.175 0.000 0.999 243 T CA -0.107 62.008 62.100 0.024 0.000 0.983 243 T CB 1.694 70.355 68.868 -0.344 0.000 0.968 243 T HN 1.649 nan 8.240 nan 0.000 0.446 244 A N 2.278 125.228 122.820 0.216 0.000 2.293 244 A HA 0.718 5.038 4.320 -0.000 0.000 0.312 244 A C 0.217 177.947 177.584 0.243 0.000 1.309 244 A CA -0.754 51.397 52.037 0.189 0.000 0.839 244 A CB 0.746 19.814 19.000 0.113 0.000 1.155 244 A HN 0.883 nan 8.150 nan 0.000 0.501 245 S N 3.274 119.114 115.700 0.234 0.000 2.549 245 S HA 0.788 5.258 4.470 -0.000 0.000 0.297 245 S C -2.704 171.931 174.600 0.057 0.000 1.115 245 S CA -1.749 56.536 58.200 0.143 0.000 1.059 245 S CB 0.946 64.159 63.200 0.020 0.000 1.046 245 S HN 0.481 nan 8.310 nan 0.000 0.506 246 P HA 0.234 nan 4.420 nan 0.000 0.272 246 P C -0.894 176.386 177.300 -0.034 0.000 1.240 246 P CA -0.319 62.797 63.100 0.025 0.000 0.791 246 P CB 0.150 31.879 31.700 0.049 0.000 0.978 247 A N 1.884 124.679 122.820 -0.042 0.000 2.425 247 A HA 0.143 4.463 4.320 -0.000 0.000 0.242 247 A C 0.570 178.104 177.584 -0.083 0.000 1.077 247 A CA -0.248 51.736 52.037 -0.087 0.000 0.781 247 A CB -0.277 18.682 19.000 -0.069 0.000 1.020 247 A HN 0.564 nan 8.150 nan 0.000 0.494 248 R N 0.599 121.021 120.500 -0.129 0.000 2.442 248 R HA 0.180 4.519 4.340 -0.000 0.000 0.291 248 R C -1.281 174.984 176.300 -0.058 0.000 1.069 248 R CA 0.004 56.043 56.100 -0.103 0.000 1.022 248 R CB 0.328 30.540 30.300 -0.148 0.000 0.976 248 R HN 0.728 nan 8.270 nan 0.000 0.443 249 D N 2.974 123.358 120.400 -0.026 0.000 2.469 249 D HA 0.104 4.744 4.640 -0.000 0.000 0.251 249 D C -0.242 176.059 176.300 0.002 0.000 1.173 249 D CA -0.509 53.485 54.000 -0.009 0.000 0.882 249 D CB 1.345 42.149 40.800 0.007 0.000 1.129 249 D HN 0.498 nan 8.370 nan 0.000 0.549 250 D N 2.511 122.909 120.400 -0.004 0.000 2.351 250 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 250 D C 0.906 177.218 176.300 0.020 0.000 0.968 250 D CA 0.810 54.812 54.000 0.004 0.000 0.899 250 D CB 0.558 41.358 40.800 0.000 0.000 0.907 250 D HN 0.393 nan 8.370 nan 0.000 0.514 251 K N 0.278 120.693 120.400 0.024 0.000 2.367 251 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 251 K C 0.655 177.288 176.600 0.056 0.000 1.027 251 K CA -0.129 56.179 56.287 0.035 0.000 1.075 251 K CB 0.702 33.219 32.500 0.028 0.000 0.845 251 K HN -0.038 nan 8.250 nan 0.000 0.529 252 A N 0.794 123.652 122.820 0.064 0.000 2.406 252 A HA 0.131 4.451 4.320 -0.000 0.000 0.243 252 A C 1.320 178.994 177.584 0.149 0.000 1.082 252 A CA 0.164 52.263 52.037 0.103 0.000 0.786 252 A CB 0.282 19.350 19.000 0.113 0.000 1.029 252 A HN 0.303 nan 8.150 nan 0.000 0.495 253 S N -0.128 115.703 115.700 0.218 0.000 2.382 253 S HA -0.123 4.346 4.470 -0.000 0.000 0.228 253 S C 0.418 175.212 174.600 0.322 0.000 1.027 253 S CA 1.391 59.739 58.200 0.247 0.000 0.991 253 S CB -0.376 62.992 63.200 0.279 0.000 0.823 253 S HN 0.753 nan 8.310 nan 0.000 0.469 254 Y N 2.039 122.493 120.300 0.257 0.000 2.334 254 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 254 Y C -0.984 175.031 175.900 0.193 0.000 0.960 254 Y CA -1.343 56.932 58.100 0.290 0.000 1.164 254 Y CB 1.339 40.075 38.460 0.460 0.000 1.155 254 Y HN -0.078 nan 8.280 nan 0.000 0.478 255 V N 6.978 126.769 119.914 -0.206 0.000 2.368 255 V HA 0.505 4.625 4.120 -0.000 0.000 0.266 255 V C 0.402 176.349 176.094 -0.245 0.000 1.045 255 V CA -0.606 61.612 62.300 -0.136 0.000 0.899 255 V CB 0.317 32.097 31.823 -0.071 0.000 1.006 255 V HN 0.948 nan 8.190 nan 0.000 0.470 256 A N 5.595 128.356 122.820 -0.099 0.000 2.440 256 A HA 0.156 4.476 4.320 -0.000 0.000 0.251 256 A C 0.931 178.492 177.584 -0.038 0.000 1.089 256 A CA -0.310 51.692 52.037 -0.059 0.000 0.779 256 A CB 0.137 19.138 19.000 0.001 0.000 1.022 256 A HN 1.100 nan 8.150 nan 0.000 0.492 257 W N 3.275 124.421 121.300 -0.256 0.000 2.338 257 W HA 0.076 4.736 4.660 -0.000 0.000 0.304 257 W C 0.879 177.220 176.519 -0.296 0.000 1.212 257 W CA 2.076 59.266 57.345 -0.258 0.000 1.264 257 W CB -0.123 29.122 29.460 -0.359 0.000 1.142 257 W HN 1.243 nan 8.180 nan 0.000 0.512 258 G N -0.204 108.344 108.800 -0.420 0.000 2.499 258 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.232 258 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.232 258 G C -0.037 174.557 174.900 -0.510 0.000 1.251 258 G CA 0.196 44.980 45.100 -0.525 0.000 0.917 258 G HN 0.624 nan 8.290 nan 0.000 0.580 259 H N -0.707 118.165 119.070 -0.329 0.000 2.826 259 H HA -0.141 4.415 4.556 -0.000 0.000 0.306 259 H C 1.014 176.505 175.328 0.271 0.000 1.235 259 H CA 0.943 56.920 56.048 -0.119 0.000 1.150 259 H CB -2.069 27.537 29.762 -0.261 0.000 1.409 259 H HN 1.021 nan 8.280 nan 0.000 0.420 260 S N 0.905 116.766 115.700 0.269 0.000 2.573 260 S HA 0.181 4.651 4.470 -0.000 0.000 0.297 260 S C 0.998 175.752 174.600 0.256 0.000 1.280 260 S CA 0.671 59.068 58.200 0.328 0.000 1.061 260 S CB 0.935 64.230 63.200 0.158 0.000 0.812 260 S HN 0.428 nan 8.310 nan 0.000 0.500 261 T N 2.334 117.007 114.554 0.200 0.000 2.900 261 T HA 0.522 4.872 4.350 -0.000 0.000 0.303 261 T C -0.916 173.810 174.700 0.043 0.000 1.142 261 T CA -0.575 61.591 62.100 0.110 0.000 1.007 261 T CB 1.485 70.405 68.868 0.087 0.000 1.156 261 T HN 0.331 nan 8.240 nan 0.000 0.490 262 V N 2.351 122.293 119.914 0.046 0.000 2.540 262 V HA 0.697 4.816 4.120 -0.000 0.000 0.302 262 V C -0.563 175.568 176.094 0.062 0.000 1.035 262 V CA -0.710 61.622 62.300 0.054 0.000 0.873 262 V CB 1.836 33.692 31.823 0.055 0.000 0.992 262 V HN 0.733 nan 8.190 nan 0.000 0.428 263 V N 3.511 123.465 119.914 0.067 0.000 2.680 263 V HA 0.524 4.644 4.120 -0.000 0.000 0.309 263 V C -0.532 175.585 176.094 0.038 0.000 1.052 263 V CA -0.744 61.579 62.300 0.038 0.000 0.908 263 V CB 2.145 33.956 31.823 -0.019 0.000 1.001 263 V HN 1.051 nan 8.190 nan 0.000 0.431 264 D N 4.409 124.786 120.400 -0.039 0.000 2.432 264 D HA 0.394 5.034 4.640 -0.000 0.000 0.258 264 D C -2.249 173.867 176.300 -0.306 0.000 1.146 264 D CA -2.396 51.405 54.000 -0.332 0.000 1.015 264 D CB 1.054 41.737 40.800 -0.194 0.000 1.107 264 D HN 0.199 nan 8.370 nan 0.000 0.529 265 P HA -0.020 nan 4.420 nan 0.000 0.231 265 P C 0.567 177.874 177.300 0.012 0.000 1.158 265 P CA 0.653 63.636 63.100 -0.196 0.000 0.763 265 P CB -0.047 31.529 31.700 -0.208 0.000 0.805 266 W N 0.002 121.199 121.300 -0.171 0.000 3.256 266 W HA 0.165 4.825 4.660 -0.000 0.000 0.269 266 W C 0.761 177.227 176.519 -0.088 0.000 1.310 266 W CA 0.794 58.075 57.345 -0.106 0.000 1.673 266 W CB 0.083 29.491 29.460 -0.087 0.000 1.115 266 W HN 0.143 nan 8.180 nan 0.000 0.686 267 G N 1.496 110.300 108.800 0.005 0.000 2.159 267 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 267 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 267 G C 0.117 175.024 174.900 0.010 0.000 0.977 267 G CA -0.125 44.946 45.100 -0.048 0.000 0.652 267 G HN 0.257 nan 8.290 nan 0.000 0.531 268 Q N 0.251 120.106 119.800 0.092 0.000 2.267 268 Q HA 0.459 4.799 4.340 -0.000 0.000 0.255 268 Q C 0.641 176.675 176.000 0.056 0.000 0.923 268 Q CA -0.448 55.415 55.803 0.100 0.000 0.925 268 Q CB 1.988 30.821 28.738 0.157 0.000 1.195 268 Q HN 0.222 nan 8.270 nan 0.000 0.417 269 V N 5.176 125.117 119.914 0.045 0.000 2.485 269 V HA -0.076 4.044 4.120 -0.000 0.000 0.287 269 V C 1.666 177.791 176.094 0.052 0.000 1.022 269 V CA 0.511 62.837 62.300 0.042 0.000 1.067 269 V CB -0.037 31.810 31.823 0.041 0.000 0.967 269 V HN 0.728 nan 8.190 nan 0.000 0.479 270 L N 3.453 124.711 121.223 0.059 0.000 2.168 270 L HA 0.183 4.523 4.340 -0.000 0.000 0.203 270 L C 1.078 177.977 176.870 0.047 0.000 1.078 270 L CA 1.047 55.922 54.840 0.058 0.000 0.780 270 L CB 0.182 42.288 42.059 0.079 0.000 0.939 270 L HN 0.760 nan 8.230 nan 0.000 0.451 271 T N -0.830 113.755 114.554 0.052 0.000 2.830 271 T HA 0.378 4.728 4.350 -0.000 0.000 0.322 271 T C -1.809 172.931 174.700 0.067 0.000 1.501 271 T CA -0.695 61.437 62.100 0.053 0.000 1.036 271 T CB 2.053 70.950 68.868 0.048 0.000 1.379 271 T HN 0.046 nan 8.240 nan 0.000 0.493 272 K N 2.015 122.460 120.400 0.076 0.000 2.565 272 K HA 0.758 5.078 4.320 -0.000 0.000 0.251 272 K C -0.577 176.085 176.600 0.104 0.000 0.956 272 K CA -0.669 55.685 56.287 0.111 0.000 0.809 272 K CB 1.688 34.260 32.500 0.120 0.000 1.267 272 K HN 0.813 nan 8.250 nan 0.000 0.438 273 A N 2.478 125.360 122.820 0.103 0.000 2.327 273 A HA 0.609 4.929 4.320 -0.000 0.000 0.255 273 A C 0.569 178.179 177.584 0.043 0.000 1.099 273 A CA 0.339 52.399 52.037 0.039 0.000 0.801 273 A CB 0.278 19.270 19.000 -0.013 0.000 1.062 273 A HN 0.883 nan 8.150 nan 0.000 0.496 274 G N -1.330 107.422 108.800 -0.080 0.000 2.666 274 G HA2 0.363 4.323 3.960 -0.000 0.000 0.207 274 G HA3 0.363 4.323 3.960 -0.000 0.000 0.207 274 G C 1.021 175.547 174.900 -0.625 0.000 1.481 274 G CA 0.744 45.706 45.100 -0.229 0.000 1.071 274 G HN 1.196 nan 8.290 nan 0.000 0.572 275 T N -2.076 112.142 114.554 -0.560 0.000 3.037 275 T HA 0.224 4.574 4.350 -0.000 0.000 0.251 275 T C 0.640 175.164 174.700 -0.294 0.000 1.079 275 T CA 0.393 62.168 62.100 -0.541 0.000 1.067 275 T CB 0.086 68.688 68.868 -0.443 0.000 0.948 275 T HN 0.366 nan 8.240 nan 0.000 0.496 276 E N 1.719 121.795 120.200 -0.207 0.000 2.342 276 E HA 0.400 4.750 4.350 -0.000 0.000 0.257 276 E C -0.131 176.406 176.600 -0.104 0.000 1.150 276 E CA -0.620 55.703 56.400 -0.127 0.000 0.926 276 E CB 0.615 30.260 29.700 -0.090 0.000 1.074 276 E HN 0.451 nan 8.360 nan 0.000 0.449 277 E N 0.402 120.560 120.200 -0.069 0.000 2.415 277 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 277 E C -0.693 175.881 176.600 -0.045 0.000 0.995 277 E CA 0.421 56.791 56.400 -0.050 0.000 0.915 277 E CB 0.534 30.217 29.700 -0.029 0.000 0.951 277 E HN 0.329 nan 8.360 nan 0.000 0.449 278 T N 3.243 117.769 114.554 -0.046 0.000 2.733 278 T HA 0.386 4.736 4.350 -0.000 0.000 0.312 278 T C -1.489 173.171 174.700 -0.067 0.000 1.590 278 T CA -0.684 61.392 62.100 -0.041 0.000 1.005 278 T CB 0.613 69.458 68.868 -0.037 0.000 1.528 278 T HN 0.408 nan 8.240 nan 0.000 0.496 279 I N 2.882 123.401 120.570 -0.086 0.000 2.362 279 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 279 I C -0.815 175.120 176.117 -0.302 0.000 0.994 279 I CA -0.895 60.267 61.300 -0.230 0.000 1.158 279 I CB 1.640 39.461 38.000 -0.299 0.000 1.315 279 I HN 0.370 nan 8.210 nan 0.000 0.451 280 L N 8.128 129.163 121.223 -0.313 0.000 2.282 280 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 280 L C -1.299 175.384 176.870 -0.311 0.000 1.033 280 L CA -0.004 54.720 54.840 -0.192 0.000 0.807 280 L CB 0.570 42.586 42.059 -0.070 0.000 1.209 280 L HN 0.295 nan 8.230 nan 0.000 0.423 281 Y N 2.955 123.253 120.300 -0.005 0.000 2.409 281 Y HA 0.681 5.231 4.550 0.000 0.000 0.339 281 Y C 0.266 176.143 175.900 -0.038 0.000 1.033 281 Y CA -0.414 57.674 58.100 -0.020 0.000 1.094 281 Y CB 2.213 40.659 38.460 -0.023 0.000 1.210 281 Y HN 0.588 nan 8.280 nan 0.000 0.456 282 S N 1.789 117.538 115.700 0.082 0.000 2.575 282 S HA 0.359 4.829 4.470 -0.000 0.000 0.278 282 S C -1.843 172.679 174.600 -0.130 0.000 1.139 282 S CA -0.935 57.251 58.200 -0.023 0.000 0.954 282 S CB 0.697 63.865 63.200 -0.052 0.000 1.054 282 S HN 0.577 nan 8.310 nan 0.000 0.483 283 D N 3.578 123.884 120.400 -0.157 0.000 2.317 283 D HA 0.302 4.942 4.640 -0.000 0.000 0.252 283 D C -0.074 175.974 176.300 -0.419 0.000 1.174 283 D CA -0.068 53.769 54.000 -0.272 0.000 0.866 283 D CB 0.605 41.296 40.800 -0.182 0.000 1.127 283 D HN 0.418 nan 8.370 nan 0.000 0.467 284 I N 2.439 122.548 120.570 -0.768 0.000 2.304 284 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 284 I C 0.369 176.016 176.117 -0.783 0.000 1.018 284 I CA -0.467 60.191 61.300 -1.069 0.000 1.260 284 I CB 0.876 37.855 38.000 -1.701 0.000 1.390 284 I HN 0.201 nan 8.210 nan 0.000 0.475 285 D N 7.277 127.404 120.400 -0.455 0.000 2.443 285 D HA 0.241 4.880 4.640 -0.000 0.000 0.221 285 D C 0.873 177.193 176.300 0.034 0.000 1.097 285 D CA -0.286 53.632 54.000 -0.136 0.000 0.865 285 D CB 0.929 41.714 40.800 -0.026 0.000 1.034 285 D HN 0.412 nan 8.370 nan 0.000 0.511 286 L N 3.015 124.254 121.223 0.027 0.000 2.313 286 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 286 L C 2.252 179.191 176.870 0.115 0.000 1.119 286 L CA 0.433 55.356 54.840 0.138 0.000 0.809 286 L CB -0.010 42.137 42.059 0.146 0.000 0.933 286 L HN 0.266 nan 8.230 nan 0.000 0.449 287 K N 0.600 121.043 120.400 0.071 0.000 2.057 287 K HA -0.224 4.095 4.320 -0.000 0.000 0.207 287 K C 2.116 178.743 176.600 0.045 0.000 1.049 287 K CA 1.294 57.610 56.287 0.048 0.000 0.931 287 K CB -0.057 32.459 32.500 0.026 0.000 0.714 287 K HN 0.154 nan 8.250 nan 0.000 0.440 288 K N 1.517 121.951 120.400 0.057 0.000 2.057 288 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 288 K C 2.175 178.796 176.600 0.035 0.000 1.049 288 K CA 0.902 57.209 56.287 0.033 0.000 0.931 288 K CB -0.116 32.413 32.500 0.048 0.000 0.714 288 K HN 0.090 nan 8.250 nan 0.000 0.440 289 L N 0.370 121.651 121.223 0.096 0.000 2.012 289 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 289 L C 2.282 179.182 176.870 0.049 0.000 1.073 289 L CA 1.834 56.710 54.840 0.060 0.000 0.748 289 L CB -0.453 41.700 42.059 0.156 0.000 0.891 289 L HN 0.250 nan 8.230 nan 0.000 0.431 290 A N -0.382 122.473 122.820 0.058 0.000 1.902 290 A HA -0.286 4.033 4.320 -0.000 0.000 0.217 290 A C 2.129 179.731 177.584 0.029 0.000 1.181 290 A CA 1.910 53.972 52.037 0.042 0.000 0.623 290 A CB -0.682 18.343 19.000 0.040 0.000 0.818 290 A HN 0.625 nan 8.150 nan 0.000 0.443 291 E N 0.265 120.476 120.200 0.018 0.000 2.072 291 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 291 E C 1.682 178.291 176.600 0.015 0.000 0.985 291 E CA 1.383 57.784 56.400 0.003 0.000 0.801 291 E CB -0.422 29.262 29.700 -0.026 0.000 0.750 291 E HN 0.619 nan 8.360 nan 0.000 0.452 292 I N 0.332 120.917 120.570 0.025 0.000 2.208 292 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 292 I C 2.471 178.651 176.117 0.105 0.000 1.097 292 I CA 1.296 62.655 61.300 0.098 0.000 1.363 292 I CB -0.246 37.836 38.000 0.136 0.000 1.051 292 I HN 0.073 nan 8.210 nan 0.000 0.413 293 R N 0.173 120.711 120.500 0.064 0.000 2.189 293 R HA -0.144 4.196 4.340 -0.000 0.000 0.223 293 R C 2.143 178.470 176.300 0.045 0.000 1.092 293 R CA 0.948 57.078 56.100 0.050 0.000 0.989 293 R CB -0.127 30.195 30.300 0.037 0.000 0.876 293 R HN 0.536 nan 8.270 nan 0.000 0.457 294 Q N -0.226 119.601 119.800 0.043 0.000 2.204 294 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 294 Q C 1.948 177.976 176.000 0.046 0.000 0.946 294 Q CA 0.768 56.593 55.803 0.036 0.000 0.859 294 Q CB 0.276 29.029 28.738 0.025 0.000 0.946 294 Q HN 0.372 nan 8.270 nan 0.000 0.474 295 Q N 0.139 119.979 119.800 0.066 0.000 2.046 295 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 295 Q C 0.364 176.427 176.000 0.105 0.000 0.975 295 Q CA 0.809 56.665 55.803 0.089 0.000 0.836 295 Q CB 0.381 29.191 28.738 0.119 0.000 0.896 295 Q HN 0.300 nan 8.270 nan 0.000 0.428 296 I N 2.048 122.689 120.570 0.117 0.000 2.668 296 I HA 0.179 4.349 4.170 -0.000 0.000 0.276 296 I C -2.258 173.887 176.117 0.046 0.000 1.139 296 I CA -1.682 59.662 61.300 0.074 0.000 1.133 296 I CB 1.704 39.740 38.000 0.059 0.000 1.327 296 I HN -0.107 nan 8.210 nan 0.000 0.520 297 P HA 0.128 nan 4.420 nan 0.000 0.220 297 P C 1.223 178.536 177.300 0.022 0.000 1.778 297 P CA -0.084 63.034 63.100 0.030 0.000 0.912 297 P CB -0.400 31.316 31.700 0.027 0.000 1.861 298 I N -2.853 117.727 120.570 0.016 0.000 2.361 298 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 298 I C 1.603 177.735 176.117 0.025 0.000 1.133 298 I CA 1.092 62.401 61.300 0.015 0.000 1.413 298 I CB -0.817 37.182 38.000 -0.002 0.000 1.073 298 I HN -0.066 nan 8.210 nan 0.000 0.424 299 L N 1.851 123.087 121.223 0.022 0.000 2.201 299 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 299 L C 2.601 179.486 176.870 0.024 0.000 1.105 299 L CA 1.578 56.433 54.840 0.025 0.000 0.775 299 L CB -0.575 41.497 42.059 0.021 0.000 0.913 299 L HN 0.447 nan 8.230 nan 0.000 0.440 300 K N -0.392 120.019 120.400 0.020 0.000 2.404 300 K HA -0.013 4.307 4.320 -0.000 0.000 0.194 300 K C 1.326 177.933 176.600 0.012 0.000 1.023 300 K CA 0.353 56.648 56.287 0.013 0.000 1.094 300 K CB 0.227 32.734 32.500 0.012 0.000 0.841 300 K HN 0.295 nan 8.250 nan 0.000 0.523 301 Q N 1.038 120.850 119.800 0.021 0.000 2.219 301 Q HA 0.173 4.513 4.340 -0.000 0.000 0.209 301 Q C -0.663 175.359 176.000 0.037 0.000 0.854 301 Q CA -0.250 55.566 55.803 0.022 0.000 0.960 301 Q CB 0.825 29.578 28.738 0.024 0.000 1.116 301 Q HN 0.180 nan 8.270 nan 0.000 0.500 302 K N 1.334 121.764 120.400 0.050 0.000 2.436 302 K HA 0.107 4.427 4.320 -0.000 0.000 0.275 302 K C 0.046 176.602 176.600 -0.075 0.000 0.999 302 K CA 0.164 56.501 56.287 0.084 0.000 0.980 302 K CB 0.563 33.131 32.500 0.113 0.000 0.919 302 K HN -0.140 nan 8.250 nan 0.000 0.484 303 R N 2.119 122.452 120.500 -0.278 0.000 2.755 303 R HA 0.115 4.454 4.340 -0.000 0.000 0.268 303 R C 0.529 176.412 176.300 -0.694 0.000 1.295 303 R CA -0.116 55.720 56.100 -0.439 0.000 1.379 303 R CB 0.585 30.678 30.300 -0.344 0.000 1.170 303 R HN 0.755 nan 8.270 nan 0.000 0.584 304 A N 2.046 124.642 122.820 -0.373 0.000 2.121 304 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 304 A C 1.459 178.911 177.584 -0.221 0.000 1.154 304 A CA 1.358 53.228 52.037 -0.277 0.000 0.679 304 A CB -0.067 18.850 19.000 -0.137 0.000 0.795 304 A HN 0.586 nan 8.150 nan 0.000 0.458 305 D N -0.139 120.139 120.400 -0.204 0.000 2.312 305 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 305 D C 1.541 177.759 176.300 -0.136 0.000 0.964 305 D CA 0.715 54.634 54.000 -0.135 0.000 0.877 305 D CB -0.237 40.504 40.800 -0.098 0.000 0.924 305 D HN 0.522 nan 8.370 nan 0.000 0.515 306 L N -1.360 119.722 121.223 -0.235 0.000 2.467 306 L HA 0.177 4.517 4.340 -0.000 0.000 0.213 306 L C 0.041 176.885 176.870 -0.043 0.000 1.053 306 L CA -0.071 54.689 54.840 -0.134 0.000 0.847 306 L CB 0.189 42.189 42.059 -0.098 0.000 1.075 306 L HN 0.020 nan 8.230 nan 0.000 0.479 307 Y N -2.988 117.309 120.300 -0.005 0.000 2.609 307 Y HA 0.731 5.281 4.550 -0.000 0.000 0.336 307 Y C -0.716 175.181 175.900 -0.006 0.000 1.129 307 Y CA -1.439 56.658 58.100 -0.005 0.000 1.040 307 Y CB 1.472 39.928 38.460 -0.006 0.000 1.310 307 Y HN -0.260 nan 8.280 nan 0.000 0.460 308 T N 1.023 115.709 114.554 0.219 0.000 2.932 308 T HA 0.589 4.939 4.350 -0.000 0.000 0.318 308 T C -2.101 172.671 174.700 0.119 0.000 1.265 308 T CA -0.612 61.576 62.100 0.148 0.000 1.036 308 T CB 1.409 70.306 68.868 0.049 0.000 1.209 308 T HN 0.732 nan 8.240 nan 0.000 0.484 309 V N 4.040 124.006 119.914 0.085 0.000 2.333 309 V HA 0.482 4.602 4.120 -0.000 0.000 0.274 309 V C 0.300 176.402 176.094 0.014 0.000 1.028 309 V CA -0.582 61.744 62.300 0.044 0.000 0.851 309 V CB 0.971 32.808 31.823 0.024 0.000 1.000 309 V HN 0.867 nan 8.190 nan 0.000 0.456 310 E N 3.473 123.687 120.200 0.022 0.000 2.191 310 E HA 0.569 4.919 4.350 -0.000 0.000 0.278 310 E C -0.295 176.311 176.600 0.010 0.000 0.972 310 E CA -0.408 55.998 56.400 0.010 0.000 0.804 310 E CB 1.331 31.047 29.700 0.026 0.000 1.110 310 E HN 0.787 nan 8.360 nan 0.000 0.394 311 S N 2.019 117.703 115.700 -0.026 0.000 2.501 311 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 311 S C -0.133 174.506 174.600 0.066 0.000 1.096 311 S CA -0.932 57.264 58.200 -0.008 0.000 1.063 311 S CB 1.732 64.769 63.200 -0.272 0.000 1.042 311 S HN 0.537 nan 8.310 nan 0.000 0.494 312 K N 0.000 120.497 120.400 0.161 0.000 2.780 312 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 312 K CA 0.000 56.358 56.287 0.119 0.000 0.838 312 K CB 0.000 32.554 32.500 0.091 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543