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 2f6l_1_A DATA FIRST_RESID 34 DATA SEQUENCE DGTSQLAELV DAAAERLEVA DPVAAFKWRA QLPIEDSGRV EQQLAKLGED DATA SEQUENCE ARSQHIDPDY VTRVFDDQIR ATEAIEYSRF SDWKLNPASA PPEPPDLSAS DATA SEQUENCE RSAIDSLNNR MLSQIWSHWS LLSAPScAAQ LDRAKRDIVR SRHLDSLYQR DATA SEQUENCE ALTTATQSYc QALPPA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.305 176.300 0.009 0.000 2.045 34 D CA 0.000 54.006 54.000 0.010 0.000 0.868 34 D CB 0.000 40.807 40.800 0.012 0.000 0.688 35 G N 0.563 109.368 108.800 0.009 0.000 2.744 35 G HA2 0.523 4.483 3.960 -0.000 0.000 0.286 35 G HA3 0.523 4.483 3.960 -0.000 0.000 0.286 35 G C -0.967 173.938 174.900 0.009 0.000 1.497 35 G CA -0.241 44.864 45.100 0.009 0.000 1.070 35 G HN 0.008 nan 8.290 nan 0.000 0.539 36 T N 0.748 115.309 114.554 0.011 0.000 2.859 36 T HA 0.557 4.906 4.350 -0.000 0.000 0.281 36 T C 0.580 175.282 174.700 0.005 0.000 1.005 36 T CA -0.385 61.721 62.100 0.010 0.000 1.025 36 T CB 1.711 70.588 68.868 0.016 0.000 0.977 36 T HN 0.577 nan 8.240 nan 0.000 0.458 37 S N 1.438 117.136 115.700 -0.004 0.000 2.564 37 S HA 0.031 4.500 4.470 -0.000 0.000 0.278 37 S C 1.447 176.024 174.600 -0.039 0.000 1.333 37 S CA -0.520 57.668 58.200 -0.019 0.000 1.048 37 S CB 0.550 63.736 63.200 -0.022 0.000 0.900 37 S HN 0.598 nan 8.310 nan 0.000 0.505 38 Q N 3.056 122.822 119.800 -0.056 0.000 2.297 38 Q HA -0.034 4.305 4.340 -0.000 0.000 0.208 38 Q C 1.338 177.101 176.000 -0.395 0.000 0.981 38 Q CA 1.294 57.024 55.803 -0.121 0.000 0.876 38 Q CB -0.228 28.483 28.738 -0.045 0.000 0.921 38 Q HN 0.727 nan 8.270 nan 0.000 0.446 39 L N -0.400 120.672 121.223 -0.252 0.000 2.611 39 L HA 0.156 4.496 4.340 -0.000 0.000 0.229 39 L C 1.978 178.798 176.870 -0.083 0.000 1.137 39 L CA 0.003 54.708 54.840 -0.224 0.000 0.901 39 L CB -0.300 41.715 42.059 -0.073 0.000 1.098 39 L HN 0.011 nan 8.230 nan 0.000 0.456 40 A N 0.442 123.226 122.820 -0.059 0.000 1.877 40 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 40 A C 2.174 179.769 177.584 0.020 0.000 1.186 40 A CA 1.340 53.375 52.037 -0.004 0.000 0.620 40 A CB -0.139 18.863 19.000 0.003 0.000 0.822 40 A HN 0.329 nan 8.150 nan 0.000 0.443 41 E N -0.230 119.983 120.200 0.022 0.000 2.085 41 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 41 E C 1.959 178.602 176.600 0.071 0.000 0.994 41 E CA 1.289 57.724 56.400 0.059 0.000 0.801 41 E CB -0.768 28.988 29.700 0.094 0.000 0.743 41 E HN 0.538 nan 8.360 nan 0.000 0.453 42 L N 0.725 121.983 121.223 0.059 0.000 2.005 42 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 42 L C 2.294 179.243 176.870 0.131 0.000 1.072 42 L CA 1.361 56.251 54.840 0.083 0.000 0.744 42 L CB -0.585 41.489 42.059 0.025 0.000 0.895 42 L HN -0.084 nan 8.230 nan 0.000 0.433 43 V N 0.034 120.030 119.914 0.138 0.000 2.407 43 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 43 V C 2.338 178.484 176.094 0.087 0.000 1.055 43 V CA 1.888 64.270 62.300 0.137 0.000 1.049 43 V CB -0.816 31.062 31.823 0.092 0.000 0.662 43 V HN 0.559 nan 8.190 nan 0.000 0.455 44 D N 0.294 120.736 120.400 0.070 0.000 2.117 44 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 44 D C 2.129 178.470 176.300 0.068 0.000 0.987 44 D CA 1.467 55.501 54.000 0.058 0.000 0.829 44 D CB -0.117 40.712 40.800 0.049 0.000 0.961 44 D HN 0.363 nan 8.370 nan 0.000 0.460 45 A N 0.493 123.362 122.820 0.081 0.000 1.902 45 A HA 0.042 4.361 4.320 -0.000 0.000 0.217 45 A C 2.384 180.025 177.584 0.095 0.000 1.181 45 A CA 2.154 54.246 52.037 0.090 0.000 0.623 45 A CB -1.106 17.957 19.000 0.104 0.000 0.818 45 A HN 0.313 nan 8.150 nan 0.000 0.443 46 A N -0.111 122.769 122.820 0.099 0.000 1.908 46 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 46 A C 2.503 180.132 177.584 0.075 0.000 1.181 46 A CA 2.268 54.355 52.037 0.083 0.000 0.627 46 A CB -1.009 18.055 19.000 0.107 0.000 0.818 46 A HN 1.071 nan 8.150 nan 0.000 0.445 47 A N -0.606 122.260 122.820 0.077 0.000 1.930 47 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 47 A C 2.027 179.672 177.584 0.103 0.000 1.175 47 A CA 1.716 53.810 52.037 0.095 0.000 0.627 47 A CB -0.489 18.553 19.000 0.070 0.000 0.815 47 A HN 0.673 nan 8.150 nan 0.000 0.443 48 E N -0.415 119.832 120.200 0.078 0.000 2.106 48 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 48 E C 2.253 178.908 176.600 0.091 0.000 0.984 48 E CA 0.923 57.366 56.400 0.070 0.000 0.806 48 E CB -0.125 29.610 29.700 0.059 0.000 0.750 48 E HN 0.562 nan 8.360 nan 0.000 0.458 49 R N 0.247 120.807 120.500 0.099 0.000 2.092 49 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 49 R C 2.463 178.829 176.300 0.111 0.000 1.119 49 R CA 0.817 56.980 56.100 0.105 0.000 0.970 49 R CB -0.146 30.224 30.300 0.118 0.000 0.864 49 R HN 0.265 nan 8.270 nan 0.000 0.440 50 L N 0.543 121.841 121.223 0.125 0.000 2.079 50 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 50 L C 1.983 179.013 176.870 0.267 0.000 1.081 50 L CA 1.549 56.477 54.840 0.148 0.000 0.752 50 L CB -0.353 41.808 42.059 0.171 0.000 0.896 50 L HN 0.277 nan 8.230 nan 0.000 0.433 51 E N -0.565 119.812 120.200 0.296 0.000 2.409 51 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 51 E C 2.065 178.777 176.600 0.185 0.000 1.024 51 E CA 0.539 57.102 56.400 0.272 0.000 0.861 51 E CB 0.117 29.861 29.700 0.073 0.000 0.788 51 E HN 0.327 nan 8.360 nan 0.000 0.521 52 V N 0.946 120.944 119.914 0.139 0.000 2.913 52 V HA -0.195 3.924 4.120 -0.000 0.000 0.260 52 V C 2.257 178.416 176.094 0.108 0.000 1.098 52 V CA 1.285 63.648 62.300 0.105 0.000 1.121 52 V CB -0.568 31.302 31.823 0.078 0.000 0.714 52 V HN 0.295 nan 8.190 nan 0.000 0.487 53 A N -0.021 122.865 122.820 0.110 0.000 1.986 53 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 53 A C 2.100 179.761 177.584 0.127 0.000 1.171 53 A CA 2.193 54.274 52.037 0.074 0.000 0.640 53 A CB -0.461 18.536 19.000 -0.004 0.000 0.811 53 A HN 0.536 nan 8.150 nan 0.000 0.451 54 D N -0.746 119.765 120.400 0.185 0.000 2.091 54 D HA -0.079 4.560 4.640 -0.000 0.000 0.199 54 D C -0.360 176.098 176.300 0.264 0.000 0.980 54 D CA 1.753 55.894 54.000 0.235 0.000 0.831 54 D CB -1.104 39.835 40.800 0.231 0.000 0.987 54 D HN 0.349 nan 8.370 nan 0.000 0.460 55 P HA -0.066 nan 4.420 nan 0.000 0.217 55 P C 1.892 179.333 177.300 0.235 0.000 1.150 55 P CA 0.742 63.959 63.100 0.195 0.000 0.832 55 P CB 0.119 31.896 31.700 0.129 0.000 0.787 56 V N 0.961 120.990 119.914 0.192 0.000 2.358 56 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 56 V C 2.866 179.150 176.094 0.317 0.000 1.047 56 V CA 2.206 64.626 62.300 0.200 0.000 1.035 56 V CB -1.703 30.181 31.823 0.101 0.000 0.658 56 V HN 0.103 nan 8.190 nan 0.000 0.452 57 A N 0.047 123.061 122.820 0.322 0.000 1.902 57 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 57 A C 2.436 180.503 177.584 0.804 0.000 1.181 57 A CA 2.066 54.404 52.037 0.502 0.000 0.623 57 A CB -0.806 18.422 19.000 0.380 0.000 0.818 57 A HN 0.565 nan 8.150 nan 0.000 0.443 58 A N -1.161 122.034 122.820 0.625 0.000 1.908 58 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 58 A C 2.072 179.840 177.584 0.307 0.000 1.181 58 A CA 1.667 53.892 52.037 0.314 0.000 0.627 58 A CB -0.739 18.355 19.000 0.157 0.000 0.818 58 A HN 0.692 nan 8.150 nan 0.000 0.445 59 F N 0.588 120.670 119.950 0.221 0.000 2.102 59 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 59 F C 2.182 178.112 175.800 0.217 0.000 1.105 59 F CA 2.195 60.296 58.000 0.169 0.000 1.239 59 F CB -0.129 38.946 39.000 0.125 0.000 0.991 59 F HN 0.110 nan 8.300 nan 0.000 0.474 60 K N -0.337 120.349 120.400 0.477 0.000 2.097 60 K HA -0.235 4.085 4.320 -0.000 0.000 0.205 60 K C 2.154 178.991 176.600 0.395 0.000 1.050 60 K CA 1.491 58.035 56.287 0.428 0.000 0.938 60 K CB -0.699 32.105 32.500 0.506 0.000 0.718 60 K HN 0.521 nan 8.250 nan 0.000 0.442 61 W N 2.320 123.790 121.300 0.284 0.000 2.333 61 W HA -0.225 4.435 4.660 -0.000 0.000 0.316 61 W C 1.935 178.360 176.519 -0.156 0.000 1.215 61 W CA 1.345 58.641 57.345 -0.080 0.000 1.278 61 W CB -0.125 29.272 29.460 -0.105 0.000 1.154 61 W HN 0.021 nan 8.180 nan 0.000 0.486 62 R N 0.852 121.321 120.500 -0.051 0.000 2.096 62 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 62 R C 2.044 178.168 176.300 -0.295 0.000 1.127 62 R CA 1.737 57.708 56.100 -0.214 0.000 0.968 62 R CB -0.772 29.424 30.300 -0.172 0.000 0.861 62 R HN 0.168 nan 8.270 nan 0.000 0.440 63 A N 0.366 122.985 122.820 -0.335 0.000 2.238 63 A HA 0.001 4.321 4.320 -0.000 0.000 0.208 63 A C 0.398 177.877 177.584 -0.175 0.000 1.177 63 A CA 0.170 52.018 52.037 -0.315 0.000 0.804 63 A CB -0.003 18.703 19.000 -0.489 0.000 0.823 63 A HN 0.515 nan 8.150 nan 0.000 0.482 64 Q N -1.217 118.473 119.800 -0.183 0.000 2.463 64 Q HA -0.166 4.174 4.340 -0.000 0.000 0.299 64 Q C -0.911 175.080 176.000 -0.016 0.000 1.353 64 Q CA 0.484 56.197 55.803 -0.150 0.000 0.828 64 Q CB -1.747 26.882 28.738 -0.181 0.000 1.157 64 Q HN 0.667 nan 8.270 nan 0.000 0.436 65 L N 0.954 122.223 121.223 0.077 0.000 2.334 65 L HA 0.589 4.928 4.340 -0.000 0.000 0.275 65 L C -1.549 175.451 176.870 0.215 0.000 1.036 65 L CA -2.144 52.776 54.840 0.134 0.000 0.807 65 L CB 0.681 42.837 42.059 0.162 0.000 1.231 65 L HN -0.033 nan 8.230 nan 0.000 0.438 66 P HA 0.131 nan 4.420 nan 0.000 0.274 66 P C 0.556 177.853 177.300 -0.004 0.000 1.246 66 P CA -0.470 62.707 63.100 0.128 0.000 0.795 66 P CB 1.373 33.130 31.700 0.094 0.000 1.006 67 I N -0.270 120.176 120.570 -0.207 0.000 2.193 67 I HA -0.042 4.128 4.170 -0.000 0.000 0.240 67 I C 1.243 177.220 176.117 -0.233 0.000 1.084 67 I CA 1.357 62.402 61.300 -0.425 0.000 1.365 67 I CB -1.120 36.249 38.000 -1.051 0.000 1.064 67 I HN 0.419 nan 8.210 nan 0.000 0.410 68 E N 1.327 121.441 120.200 -0.144 0.000 2.349 68 E HA 0.141 4.491 4.350 -0.000 0.000 0.265 68 E C -0.388 176.212 176.600 -0.000 0.000 1.064 68 E CA 0.026 56.404 56.400 -0.038 0.000 0.886 68 E CB 0.937 30.672 29.700 0.057 0.000 1.036 68 E HN 0.066 nan 8.360 nan 0.000 0.413 69 D N 0.774 121.178 120.400 0.006 0.000 2.333 69 D HA -0.003 4.637 4.640 -0.000 0.000 0.225 69 D C 0.360 176.671 176.300 0.018 0.000 1.345 69 D CA -0.153 53.857 54.000 0.018 0.000 0.971 69 D CB 0.838 41.648 40.800 0.017 0.000 1.451 69 D HN 0.360 nan 8.370 nan 0.000 0.561 70 S N 1.413 117.127 115.700 0.023 0.000 2.399 70 S HA -0.068 4.401 4.470 -0.000 0.000 0.231 70 S C 2.002 176.612 174.600 0.017 0.000 1.022 70 S CA 1.326 59.539 58.200 0.021 0.000 0.983 70 S CB -0.189 63.025 63.200 0.023 0.000 0.803 70 S HN 0.435 nan 8.310 nan 0.000 0.480 71 G N 1.904 110.714 108.800 0.016 0.000 2.402 71 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.216 71 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.216 71 G C 1.533 176.440 174.900 0.011 0.000 1.162 71 G CA 0.621 45.730 45.100 0.013 0.000 0.777 71 G HN 0.553 nan 8.290 nan 0.000 0.539 72 R N -0.055 120.452 120.500 0.011 0.000 2.073 72 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 72 R C 2.590 178.894 176.300 0.007 0.000 1.134 72 R CA 1.607 57.712 56.100 0.008 0.000 0.952 72 R CB -0.454 29.851 30.300 0.009 0.000 0.850 72 R HN 0.228 nan 8.270 nan 0.000 0.433 73 V N 1.347 121.267 119.914 0.011 0.000 2.407 73 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 73 V C 2.332 178.435 176.094 0.015 0.000 1.055 73 V CA 2.204 64.513 62.300 0.015 0.000 1.049 73 V CB -0.585 31.250 31.823 0.020 0.000 0.662 73 V HN 0.507 nan 8.190 nan 0.000 0.455 74 E N -0.109 120.099 120.200 0.014 0.000 2.118 74 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 74 E C 2.241 178.844 176.600 0.004 0.000 0.992 74 E CA 1.567 57.974 56.400 0.012 0.000 0.804 74 E CB -0.083 29.624 29.700 0.013 0.000 0.741 74 E HN 0.702 nan 8.360 nan 0.000 0.458 75 Q N -0.022 119.778 119.800 0.001 0.000 2.079 75 Q HA -0.200 4.139 4.340 -0.000 0.000 0.200 75 Q C 2.349 178.339 176.000 -0.017 0.000 0.974 75 Q CA 1.610 57.408 55.803 -0.007 0.000 0.840 75 Q CB -0.074 28.660 28.738 -0.007 0.000 0.898 75 Q HN 0.407 nan 8.270 nan 0.000 0.430 76 Q N 0.373 120.164 119.800 -0.016 0.000 2.084 76 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 76 Q C 2.171 178.142 176.000 -0.050 0.000 0.978 76 Q CA 1.091 56.874 55.803 -0.032 0.000 0.844 76 Q CB -0.082 28.647 28.738 -0.015 0.000 0.898 76 Q HN 0.374 nan 8.270 nan 0.000 0.426 77 L N -0.031 121.181 121.223 -0.019 0.000 2.056 77 L HA -0.152 4.187 4.340 -0.000 0.000 0.207 77 L C 2.513 179.367 176.870 -0.026 0.000 1.078 77 L CA 0.833 55.665 54.840 -0.013 0.000 0.749 77 L CB -0.582 41.494 42.059 0.027 0.000 0.901 77 L HN 0.220 nan 8.230 nan 0.000 0.433 78 A N 0.132 122.941 122.820 -0.018 0.000 1.908 78 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 78 A C 2.397 179.959 177.584 -0.037 0.000 1.181 78 A CA 2.072 54.098 52.037 -0.018 0.000 0.627 78 A CB -0.451 18.543 19.000 -0.011 0.000 0.818 78 A HN 0.342 nan 8.150 nan 0.000 0.445 79 K N -0.448 119.920 120.400 -0.053 0.000 2.097 79 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 79 K C 1.856 178.396 176.600 -0.102 0.000 1.050 79 K CA 1.103 57.350 56.287 -0.068 0.000 0.938 79 K CB -0.278 32.180 32.500 -0.070 0.000 0.718 79 K HN 0.457 nan 8.250 nan 0.000 0.442 80 L N 0.209 121.344 121.223 -0.147 0.000 2.083 80 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 80 L C 2.511 179.306 176.870 -0.125 0.000 1.083 80 L CA 1.445 56.148 54.840 -0.228 0.000 0.752 80 L CB -0.618 41.186 42.059 -0.424 0.000 0.899 80 L HN 0.418 nan 8.230 nan 0.000 0.433 81 G N -0.757 108.005 108.800 -0.063 0.000 2.418 81 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.217 81 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.217 81 G C 1.458 176.345 174.900 -0.021 0.000 1.158 81 G CA 0.715 45.807 45.100 -0.014 0.000 0.771 81 G HN 0.266 nan 8.290 nan 0.000 0.545 82 E N 1.235 121.413 120.200 -0.036 0.000 2.058 82 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 82 E C 2.093 178.661 176.600 -0.053 0.000 0.997 82 E CA 1.368 57.745 56.400 -0.039 0.000 0.801 82 E CB -0.357 29.318 29.700 -0.041 0.000 0.746 82 E HN 0.316 nan 8.360 nan 0.000 0.450 83 D N -0.134 120.224 120.400 -0.070 0.000 2.144 83 D HA -0.142 4.497 4.640 -0.000 0.000 0.199 83 D C 1.733 177.995 176.300 -0.063 0.000 0.984 83 D CA 1.467 55.420 54.000 -0.078 0.000 0.834 83 D CB -0.481 40.259 40.800 -0.100 0.000 0.955 83 D HN 0.300 nan 8.370 nan 0.000 0.465 84 A N 1.230 124.027 122.820 -0.038 0.000 1.865 84 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 84 A C 2.197 179.770 177.584 -0.018 0.000 1.191 84 A CA 1.524 53.561 52.037 -0.000 0.000 0.623 84 A CB -0.556 18.468 19.000 0.040 0.000 0.826 84 A HN 0.130 nan 8.150 nan 0.000 0.444 85 R N -0.317 120.171 120.500 -0.020 0.000 2.127 85 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 85 R C 2.458 178.698 176.300 -0.100 0.000 1.134 85 R CA 1.434 57.526 56.100 -0.014 0.000 0.975 85 R CB -0.384 29.916 30.300 0.001 0.000 0.865 85 R HN 0.491 nan 8.270 nan 0.000 0.447 86 S N 0.613 116.236 115.700 -0.129 0.000 2.399 86 S HA -0.125 4.344 4.470 -0.000 0.000 0.231 86 S C 1.419 175.821 174.600 -0.330 0.000 1.022 86 S CA 1.119 59.197 58.200 -0.204 0.000 0.983 86 S CB 0.045 63.160 63.200 -0.142 0.000 0.803 86 S HN 0.369 nan 8.310 nan 0.000 0.480 87 Q N -0.134 119.512 119.800 -0.256 0.000 2.188 87 Q HA 0.121 4.461 4.340 -0.000 0.000 0.212 87 Q C -0.876 175.030 176.000 -0.157 0.000 0.846 87 Q CA -0.210 55.422 55.803 -0.285 0.000 0.989 87 Q CB 0.322 28.942 28.738 -0.197 0.000 1.114 87 Q HN 0.478 nan 8.270 nan 0.000 0.488 88 H N -0.932 118.128 119.070 -0.016 0.000 2.713 88 H HA -0.193 4.363 4.556 -0.000 0.000 0.311 88 H C -0.532 174.801 175.328 0.009 0.000 1.175 88 H CA 0.832 56.885 56.048 0.009 0.000 1.143 88 H CB -2.251 27.535 29.762 0.040 0.000 1.434 88 H HN 0.333 nan 8.280 nan 0.000 0.418 89 I N 0.516 121.121 120.570 0.059 0.000 2.460 89 I HA 0.095 4.264 4.170 -0.000 0.000 0.298 89 I C 1.002 177.045 176.117 -0.125 0.000 0.989 89 I CA -0.731 60.517 61.300 -0.088 0.000 1.173 89 I CB 1.484 39.501 38.000 0.028 0.000 1.338 89 I HN -0.001 nan 8.210 nan 0.000 0.456 90 D N 8.104 128.332 120.400 -0.287 0.000 2.426 90 D HA 0.006 4.646 4.640 -0.000 0.000 0.261 90 D C -1.555 174.796 176.300 0.085 0.000 1.245 90 D CA -1.428 52.516 54.000 -0.092 0.000 0.917 90 D CB 1.246 42.005 40.800 -0.068 0.000 1.123 90 D HN 0.236 nan 8.370 nan 0.000 0.508 91 P HA -0.080 nan 4.420 nan 0.000 0.221 91 P C 0.625 178.006 177.300 0.136 0.000 1.150 91 P CA 0.576 63.735 63.100 0.099 0.000 0.800 91 P CB 0.539 32.274 31.700 0.058 0.000 0.787 92 D N -1.007 119.479 120.400 0.144 0.000 2.117 92 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 92 D C 1.977 178.393 176.300 0.193 0.000 0.982 92 D CA 0.992 55.079 54.000 0.146 0.000 0.828 92 D CB -1.142 39.738 40.800 0.132 0.000 0.967 92 D HN 0.182 nan 8.370 nan 0.000 0.464 93 Y N 1.522 121.912 120.300 0.150 0.000 2.097 93 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 93 Y C 2.246 178.268 175.900 0.203 0.000 1.152 93 Y CA 1.393 59.614 58.100 0.202 0.000 1.136 93 Y CB -0.453 38.202 38.460 0.325 0.000 0.975 93 Y HN -0.201 nan 8.280 nan 0.000 0.498 94 V N -0.094 120.034 119.914 0.356 0.000 2.332 94 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 94 V C 2.274 178.533 176.094 0.276 0.000 1.055 94 V CA 2.494 64.997 62.300 0.338 0.000 1.038 94 V CB -1.111 30.898 31.823 0.310 0.000 0.651 94 V HN 0.559 nan 8.190 nan 0.000 0.450 95 T N -0.385 114.273 114.554 0.174 0.000 2.684 95 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 95 T C 2.034 176.799 174.700 0.108 0.000 1.036 95 T CA 1.615 63.796 62.100 0.135 0.000 1.148 95 T CB -0.261 68.661 68.868 0.089 0.000 0.863 95 T HN 0.447 nan 8.240 nan 0.000 0.436 96 R N 0.272 120.799 120.500 0.045 0.000 2.073 96 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 96 R C 2.557 178.832 176.300 -0.041 0.000 1.134 96 R CA 1.101 57.195 56.100 -0.010 0.000 0.952 96 R CB -0.829 29.441 30.300 -0.050 0.000 0.850 96 R HN 0.237 nan 8.270 nan 0.000 0.433 97 V N 0.377 120.227 119.914 -0.107 0.000 2.295 97 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 97 V C 1.894 177.906 176.094 -0.137 0.000 1.049 97 V CA 1.742 63.954 62.300 -0.146 0.000 1.024 97 V CB -0.425 31.242 31.823 -0.260 0.000 0.648 97 V HN 0.174 nan 8.190 nan 0.000 0.447 98 F N 0.222 120.177 119.950 0.008 0.000 2.456 98 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 98 F C 2.112 177.919 175.800 0.011 0.000 1.104 98 F CA 1.506 59.522 58.000 0.026 0.000 1.435 98 F CB -0.339 38.679 39.000 0.029 0.000 1.078 98 F HN 0.219 nan 8.300 nan 0.000 0.546 99 D N 0.370 120.856 120.400 0.144 0.000 2.097 99 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 99 D C 1.787 178.103 176.300 0.026 0.000 0.989 99 D CA 1.699 55.743 54.000 0.074 0.000 0.827 99 D CB -0.116 40.714 40.800 0.050 0.000 0.966 99 D HN 0.052 nan 8.370 nan 0.000 0.456 100 D N -0.256 120.137 120.400 -0.011 0.000 2.106 100 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 100 D C 1.957 178.224 176.300 -0.055 0.000 0.997 100 D CA 1.053 55.024 54.000 -0.047 0.000 0.834 100 D CB -0.558 40.193 40.800 -0.082 0.000 0.956 100 D HN 0.281 nan 8.370 nan 0.000 0.448 101 Q N 0.453 120.212 119.800 -0.069 0.000 2.061 101 Q HA -0.095 4.244 4.340 -0.000 0.000 0.204 101 Q C 2.165 178.161 176.000 -0.006 0.000 0.984 101 Q CA 1.222 56.984 55.803 -0.067 0.000 0.846 101 Q CB -0.355 28.297 28.738 -0.143 0.000 0.902 101 Q HN 0.349 nan 8.270 nan 0.000 0.421 102 I N -0.314 120.281 120.570 0.041 0.000 2.252 102 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 102 I C 2.397 178.516 176.117 0.002 0.000 1.102 102 I CA 1.053 62.377 61.300 0.041 0.000 1.385 102 I CB -0.270 37.772 38.000 0.069 0.000 1.064 102 I HN 0.195 nan 8.210 nan 0.000 0.414 103 R N 0.830 121.329 120.500 -0.000 0.000 2.091 103 R HA -0.150 4.189 4.340 -0.000 0.000 0.238 103 R C 2.431 178.713 176.300 -0.031 0.000 1.136 103 R CA 1.540 57.636 56.100 -0.008 0.000 0.959 103 R CB -0.476 29.820 30.300 -0.006 0.000 0.856 103 R HN 0.357 nan 8.270 nan 0.000 0.437 104 A N 0.350 123.139 122.820 -0.052 0.000 1.972 104 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 104 A C 2.117 179.635 177.584 -0.109 0.000 1.169 104 A CA 1.780 53.765 52.037 -0.086 0.000 0.635 104 A CB -0.569 18.372 19.000 -0.097 0.000 0.810 104 A HN 0.265 nan 8.150 nan 0.000 0.446 105 T N -0.083 114.422 114.554 -0.082 0.000 2.812 105 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 105 T C 1.728 176.356 174.700 -0.120 0.000 1.042 105 T CA 1.518 63.562 62.100 -0.092 0.000 1.140 105 T CB -0.214 68.631 68.868 -0.037 0.000 0.870 105 T HN 0.659 nan 8.240 nan 0.000 0.445 106 E N 1.240 121.378 120.200 -0.104 0.000 2.110 106 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 106 E C 2.525 179.061 176.600 -0.106 0.000 0.988 106 E CA 0.877 57.178 56.400 -0.165 0.000 0.804 106 E CB -0.210 29.426 29.700 -0.107 0.000 0.745 106 E HN 0.464 nan 8.360 nan 0.000 0.458 107 A N 1.195 124.000 122.820 -0.025 0.000 1.902 107 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 107 A C 2.166 179.703 177.584 -0.078 0.000 1.181 107 A CA 1.131 53.175 52.037 0.012 0.000 0.623 107 A CB -0.565 18.409 19.000 -0.044 0.000 0.818 107 A HN 0.143 nan 8.150 nan 0.000 0.443 108 I N -0.420 120.043 120.570 -0.179 0.000 2.179 108 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 108 I C 2.498 178.490 176.117 -0.210 0.000 1.088 108 I CA 1.654 62.805 61.300 -0.249 0.000 1.357 108 I CB -0.514 37.257 38.000 -0.382 0.000 1.051 108 I HN 0.429 nan 8.210 nan 0.000 0.409 109 E N 0.090 120.154 120.200 -0.227 0.000 2.058 109 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 109 E C 2.186 178.560 176.600 -0.376 0.000 0.997 109 E CA 1.547 57.760 56.400 -0.312 0.000 0.801 109 E CB -0.236 29.222 29.700 -0.404 0.000 0.746 109 E HN 0.455 nan 8.360 nan 0.000 0.450 110 Y N 0.697 120.829 120.300 -0.281 0.000 2.224 110 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 110 Y C 2.797 178.609 175.900 -0.148 0.000 1.146 110 Y CA 1.132 59.105 58.100 -0.211 0.000 1.182 110 Y CB -0.523 37.849 38.460 -0.147 0.000 0.983 110 Y HN -0.013 nan 8.280 nan 0.000 0.524 111 S N -0.382 115.300 115.700 -0.030 0.000 2.368 111 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 111 S C 2.272 176.719 174.600 -0.254 0.000 1.030 111 S CA 0.935 59.067 58.200 -0.113 0.000 0.999 111 S CB -0.011 63.110 63.200 -0.132 0.000 0.844 111 S HN 0.239 nan 8.310 nan 0.000 0.459 112 R N 0.564 120.820 120.500 -0.407 0.000 2.073 112 R HA 0.031 4.370 4.340 -0.000 0.000 0.234 112 R C 1.896 177.592 176.300 -1.008 0.000 1.134 112 R CA 1.170 56.687 56.100 -0.971 0.000 0.952 112 R CB -1.673 27.892 30.300 -1.226 0.000 0.850 112 R HN 0.449 nan 8.270 nan 0.000 0.433 113 F N 1.186 120.761 119.950 -0.626 0.000 2.154 113 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 113 F C 2.726 178.434 175.800 -0.153 0.000 1.087 113 F CA 1.328 59.200 58.000 -0.212 0.000 1.274 113 F CB -1.069 38.053 39.000 0.204 0.000 1.009 113 F HN 0.057 nan 8.300 nan 0.000 0.485 114 S N -0.196 115.529 115.700 0.043 0.000 2.356 114 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 114 S C 1.907 176.462 174.600 -0.074 0.000 1.032 114 S CA 1.743 59.951 58.200 0.014 0.000 1.005 114 S CB -0.375 62.821 63.200 -0.007 0.000 0.867 114 S HN 0.300 nan 8.310 nan 0.000 0.449 115 D N 0.407 120.676 120.400 -0.219 0.000 2.104 115 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 115 D C 1.633 177.874 176.300 -0.098 0.000 0.994 115 D CA 1.057 54.938 54.000 -0.199 0.000 0.830 115 D CB -0.422 40.178 40.800 -0.332 0.000 0.959 115 D HN 0.585 nan 8.370 nan 0.000 0.452 116 W N 1.129 122.220 121.300 -0.349 0.000 2.467 116 W HA 0.026 4.685 4.660 -0.000 0.000 0.275 116 W C 2.317 178.656 176.519 -0.301 0.000 1.239 116 W CA 0.056 57.044 57.345 -0.595 0.000 1.266 116 W CB -0.819 27.727 29.460 -1.522 0.000 1.112 116 W HN 0.011 nan 8.180 nan 0.000 0.576 117 K N 0.869 121.319 120.400 0.083 0.000 2.057 117 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 117 K C 2.016 178.712 176.600 0.160 0.000 1.050 117 K CA 1.276 57.723 56.287 0.267 0.000 0.935 117 K CB -0.711 31.946 32.500 0.263 0.000 0.715 117 K HN 0.086 nan 8.250 nan 0.000 0.439 118 L N -0.219 121.060 121.223 0.094 0.000 2.056 118 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 118 L C 0.721 177.637 176.870 0.076 0.000 1.078 118 L CA 0.831 55.714 54.840 0.072 0.000 0.749 118 L CB -0.270 41.815 42.059 0.043 0.000 0.901 118 L HN 0.199 nan 8.230 nan 0.000 0.433 119 N N -0.488 118.262 118.700 0.084 0.000 2.762 119 N HA 0.157 4.897 4.740 -0.000 0.000 0.252 119 N C -1.962 173.600 175.510 0.086 0.000 1.269 119 N CA -1.991 51.106 53.050 0.078 0.000 0.799 119 N CB 0.961 39.488 38.487 0.067 0.000 1.173 119 N HN -0.150 nan 8.380 nan 0.000 0.516 120 P HA -0.083 nan 4.420 nan 0.000 0.222 120 P C 0.932 178.247 177.300 0.025 0.000 1.147 120 P CA 0.660 63.839 63.100 0.131 0.000 0.790 120 P CB 0.290 32.120 31.700 0.217 0.000 0.780 121 A N 0.899 123.729 122.820 0.017 0.000 2.125 121 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 121 A C 2.285 179.833 177.584 -0.060 0.000 1.156 121 A CA 1.870 53.897 52.037 -0.016 0.000 0.671 121 A CB -1.281 17.720 19.000 0.002 0.000 0.794 121 A HN 0.402 nan 8.150 nan 0.000 0.459 122 S N -0.661 115.002 115.700 -0.061 0.000 2.558 122 S HA 0.492 4.962 4.470 -0.000 0.000 0.217 122 S C 0.917 175.348 174.600 -0.283 0.000 0.975 122 S CA 0.328 58.492 58.200 -0.061 0.000 0.912 122 S CB -0.499 62.746 63.200 0.075 0.000 0.776 122 S HN 0.833 nan 8.310 nan 0.000 0.526 123 A N 3.087 125.523 122.820 -0.640 0.000 2.488 123 A HA 0.509 4.828 4.320 -0.000 0.000 0.249 123 A C -2.337 174.844 177.584 -0.671 0.000 1.083 123 A CA -1.306 49.929 52.037 -1.337 0.000 0.768 123 A CB -0.623 17.508 19.000 -1.449 0.000 1.017 123 A HN 0.289 nan 8.150 nan 0.000 0.496 124 P HA 0.075 nan 4.420 nan 0.000 0.258 124 P C -2.276 174.905 177.300 -0.199 0.000 1.172 124 P CA -0.048 62.888 63.100 -0.273 0.000 0.762 124 P CB 0.007 31.595 31.700 -0.186 0.000 0.764 125 P HA 0.217 nan 4.420 nan 0.000 0.284 125 P C -0.476 176.797 177.300 -0.046 0.000 1.258 125 P CA -0.349 62.704 63.100 -0.078 0.000 0.824 125 P CB 0.655 32.319 31.700 -0.060 0.000 1.038 126 E N -0.724 119.453 120.200 -0.037 0.000 2.199 126 E HA -0.161 4.189 4.350 -0.000 0.000 0.208 126 E C -1.801 174.805 176.600 0.011 0.000 1.310 126 E CA 0.485 56.876 56.400 -0.016 0.000 0.709 126 E CB -1.979 27.716 29.700 -0.008 0.000 1.127 126 E HN 0.497 nan 8.360 nan 0.000 0.354 127 P HA 0.206 nan 4.420 nan 0.000 0.274 127 P C -2.080 175.308 177.300 0.147 0.000 1.237 127 P CA -1.068 62.080 63.100 0.080 0.000 0.793 127 P CB 0.430 32.191 31.700 0.102 0.000 0.977 128 P HA 0.136 nan 4.420 nan 0.000 0.276 128 P C -0.380 177.062 177.300 0.237 0.000 1.261 128 P CA -0.185 63.008 63.100 0.155 0.000 0.800 128 P CB 0.365 32.119 31.700 0.090 0.000 1.066 129 D N -0.444 120.051 120.400 0.159 0.000 2.346 129 D HA -0.032 4.608 4.640 -0.000 0.000 0.249 129 D C 0.869 177.035 176.300 -0.224 0.000 1.308 129 D CA -0.176 53.826 54.000 0.004 0.000 0.987 129 D CB -0.088 40.718 40.800 0.009 0.000 1.114 129 D HN 0.235 nan 8.370 nan 0.000 0.529 130 L N -0.074 120.864 121.223 -0.475 0.000 2.611 130 L HA 0.038 4.378 4.340 -0.000 0.000 0.229 130 L C 2.111 178.879 176.870 -0.171 0.000 1.137 130 L CA 0.266 54.892 54.840 -0.357 0.000 0.901 130 L CB -0.482 41.281 42.059 -0.493 0.000 1.098 130 L HN 0.479 nan 8.230 nan 0.000 0.456 131 S N 0.518 116.147 115.700 -0.119 0.000 2.368 131 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 131 S C 2.223 176.798 174.600 -0.041 0.000 1.030 131 S CA 0.936 59.096 58.200 -0.067 0.000 0.999 131 S CB -0.267 62.907 63.200 -0.043 0.000 0.844 131 S HN 0.361 nan 8.310 nan 0.000 0.459 132 A N 1.744 124.546 122.820 -0.029 0.000 1.902 132 A HA -0.016 4.303 4.320 -0.000 0.000 0.217 132 A C 2.487 180.067 177.584 -0.007 0.000 1.181 132 A CA 1.965 53.996 52.037 -0.009 0.000 0.623 132 A CB -1.318 17.684 19.000 0.004 0.000 0.818 132 A HN 0.565 nan 8.150 nan 0.000 0.443 133 S N -0.985 114.705 115.700 -0.017 0.000 2.368 133 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 133 S C 2.089 176.683 174.600 -0.009 0.000 1.030 133 S CA 1.451 59.648 58.200 -0.006 0.000 0.999 133 S CB -0.323 62.868 63.200 -0.015 0.000 0.844 133 S HN 0.669 nan 8.310 nan 0.000 0.459 134 R N 1.097 121.579 120.500 -0.031 0.000 2.073 134 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 134 R C 2.324 178.616 176.300 -0.013 0.000 1.134 134 R CA 1.731 57.815 56.100 -0.027 0.000 0.952 134 R CB -0.380 29.894 30.300 -0.044 0.000 0.850 134 R HN 0.263 nan 8.270 nan 0.000 0.433 135 S N 0.354 116.047 115.700 -0.011 0.000 2.368 135 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 135 S C 1.957 176.562 174.600 0.008 0.000 1.030 135 S CA 1.134 59.332 58.200 -0.003 0.000 0.999 135 S CB -0.206 62.992 63.200 -0.004 0.000 0.844 135 S HN 0.571 nan 8.310 nan 0.000 0.459 136 A N 1.854 124.683 122.820 0.015 0.000 1.877 136 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 136 A C 2.040 179.647 177.584 0.039 0.000 1.186 136 A CA 1.106 53.160 52.037 0.028 0.000 0.620 136 A CB -0.625 18.395 19.000 0.033 0.000 0.822 136 A HN 0.411 nan 8.150 nan 0.000 0.443 137 I N 0.377 120.968 120.570 0.036 0.000 2.226 137 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 137 I C 1.835 177.977 176.117 0.041 0.000 1.100 137 I CA 1.688 63.018 61.300 0.050 0.000 1.374 137 I CB -1.348 36.677 38.000 0.042 0.000 1.057 137 I HN 0.307 nan 8.210 nan 0.000 0.413 138 D N 0.829 121.238 120.400 0.015 0.000 2.104 138 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 138 D C 2.377 178.686 176.300 0.016 0.000 0.994 138 D CA 1.402 55.403 54.000 0.002 0.000 0.830 138 D CB -0.078 40.717 40.800 -0.010 0.000 0.959 138 D HN 0.190 nan 8.370 nan 0.000 0.452 139 S N 0.077 115.792 115.700 0.025 0.000 2.368 139 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 139 S C 2.200 176.834 174.600 0.056 0.000 1.029 139 S CA 0.432 58.651 58.200 0.032 0.000 0.988 139 S CB -0.097 63.120 63.200 0.029 0.000 0.838 139 S HN 0.217 nan 8.310 nan 0.000 0.462 140 L N 1.588 122.855 121.223 0.073 0.000 2.109 140 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 140 L C 2.183 179.148 176.870 0.158 0.000 1.086 140 L CA 0.662 55.567 54.840 0.109 0.000 0.760 140 L CB -0.606 41.522 42.059 0.114 0.000 0.910 140 L HN 0.216 nan 8.230 nan 0.000 0.437 141 N N 0.466 119.254 118.700 0.147 0.000 2.069 141 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 141 N C 1.670 177.256 175.510 0.125 0.000 1.031 141 N CA 1.758 54.903 53.050 0.157 0.000 0.852 141 N CB -0.557 37.911 38.487 -0.031 0.000 1.018 141 N HN 0.320 nan 8.380 nan 0.000 0.423 142 N N 0.995 119.734 118.700 0.064 0.000 2.166 142 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 142 N C 1.731 177.291 175.510 0.084 0.000 1.019 142 N CA 0.886 53.965 53.050 0.048 0.000 0.856 142 N CB -0.004 38.493 38.487 0.017 0.000 0.993 142 N HN 0.179 nan 8.380 nan 0.000 0.426 143 R N -0.242 120.316 120.500 0.097 0.000 2.081 143 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 143 R C 2.098 178.484 176.300 0.143 0.000 1.131 143 R CA 1.588 57.751 56.100 0.106 0.000 0.960 143 R CB -0.139 30.219 30.300 0.097 0.000 0.856 143 R HN 0.316 nan 8.270 nan 0.000 0.436 144 M N 0.162 119.874 119.600 0.187 0.000 2.086 144 M HA -0.167 4.312 4.480 -0.000 0.000 0.261 144 M C 2.225 178.667 176.300 0.237 0.000 1.067 144 M CA 1.588 57.017 55.300 0.216 0.000 1.116 144 M CB -0.225 32.557 32.600 0.303 0.000 1.348 144 M HN 0.205 nan 8.290 nan 0.000 0.407 145 L N -0.145 121.230 121.223 0.254 0.000 2.083 145 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 145 L C 2.843 179.837 176.870 0.206 0.000 1.083 145 L CA 1.598 56.575 54.840 0.228 0.000 0.752 145 L CB -0.842 41.304 42.059 0.145 0.000 0.899 145 L HN 0.447 nan 8.230 nan 0.000 0.433 146 S N -0.978 114.819 115.700 0.161 0.000 2.382 146 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 146 S C 1.932 176.671 174.600 0.231 0.000 1.027 146 S CA 0.826 59.119 58.200 0.156 0.000 0.991 146 S CB -0.216 63.039 63.200 0.092 0.000 0.823 146 S HN 0.393 nan 8.310 nan 0.000 0.469 147 Q N 1.006 120.941 119.800 0.226 0.000 2.123 147 Q HA 0.209 4.549 4.340 -0.000 0.000 0.199 147 Q C 2.315 178.499 176.000 0.308 0.000 0.966 147 Q CA 1.016 56.996 55.803 0.294 0.000 0.845 147 Q CB -0.556 28.332 28.738 0.250 0.000 0.907 147 Q HN 0.653 nan 8.270 nan 0.000 0.439 148 I N -0.765 119.953 120.570 0.247 0.000 2.226 148 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 148 I C 2.164 178.438 176.117 0.260 0.000 1.100 148 I CA 1.242 62.693 61.300 0.252 0.000 1.374 148 I CB -0.314 37.862 38.000 0.294 0.000 1.057 148 I HN 0.255 nan 8.210 nan 0.000 0.413 149 W N 1.463 122.816 121.300 0.089 0.000 2.355 149 W HA -0.211 4.449 4.660 -0.000 0.000 0.309 149 W C 2.708 179.247 176.519 0.033 0.000 1.206 149 W CA 1.866 59.225 57.345 0.024 0.000 1.284 149 W CB -0.112 29.334 29.460 -0.024 0.000 1.145 149 W HN -0.075 nan 8.180 nan 0.000 0.502 150 S N -1.266 114.583 115.700 0.248 0.000 2.453 150 S HA -0.128 4.341 4.470 -0.000 0.000 0.231 150 S C 0.784 175.162 174.600 -0.370 0.000 1.005 150 S CA 0.842 59.023 58.200 -0.032 0.000 0.949 150 S CB -0.397 62.726 63.200 -0.129 0.000 0.774 150 S HN 0.347 nan 8.310 nan 0.000 0.510 151 H N -1.418 117.670 119.070 0.030 0.000 2.512 151 H HA 0.131 4.687 4.556 -0.000 0.000 0.276 151 H C 0.859 176.162 175.328 -0.042 0.000 1.126 151 H CA -0.525 55.517 56.048 -0.010 0.000 1.060 151 H CB -0.183 29.581 29.762 0.004 0.000 1.646 151 H HN 0.489 nan 8.280 nan 0.000 0.571 152 W N 1.902 123.074 121.300 -0.213 0.000 2.321 152 W HA -0.238 4.422 4.660 -0.000 0.000 0.306 152 W C 1.286 177.683 176.519 -0.204 0.000 1.217 152 W CA 1.575 58.754 57.345 -0.277 0.000 1.257 152 W CB 0.102 29.308 29.460 -0.423 0.000 1.145 152 W HN 0.105 nan 8.180 nan 0.000 0.509 153 S N 0.929 116.547 115.700 -0.137 0.000 2.370 153 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 153 S C 1.641 176.119 174.600 -0.202 0.000 1.033 153 S CA 1.573 59.662 58.200 -0.186 0.000 1.011 153 S CB -0.807 62.339 63.200 -0.090 0.000 0.852 153 S HN 0.253 nan 8.310 nan 0.000 0.457 154 L N 1.882 123.034 121.223 -0.119 0.000 2.046 154 L HA 0.059 4.398 4.340 -0.000 0.000 0.208 154 L C 1.838 178.615 176.870 -0.155 0.000 1.077 154 L CA 1.623 56.410 54.840 -0.089 0.000 0.747 154 L CB -0.751 41.305 42.059 -0.005 0.000 0.896 154 L HN 0.285 nan 8.230 nan 0.000 0.432 155 L N -0.985 120.102 121.223 -0.226 0.000 2.353 155 L HA -0.123 4.217 4.340 -0.000 0.000 0.220 155 L C 1.837 178.464 176.870 -0.404 0.000 1.133 155 L CA 0.884 55.557 54.840 -0.278 0.000 0.798 155 L CB -0.418 41.429 42.059 -0.354 0.000 0.922 155 L HN 0.238 nan 8.230 nan 0.000 0.445 156 S N -0.979 114.422 115.700 -0.498 0.000 2.540 156 S HA 0.318 4.787 4.470 -0.000 0.000 0.218 156 S C 0.713 175.169 174.600 -0.241 0.000 0.977 156 S CA -0.003 57.923 58.200 -0.456 0.000 0.918 156 S CB 0.377 63.225 63.200 -0.587 0.000 0.806 156 S HN 0.331 nan 8.310 nan 0.000 0.496 157 A N 1.980 124.689 122.820 -0.185 0.000 2.294 157 A HA 0.673 4.993 4.320 -0.000 0.000 0.330 157 A C -1.930 175.607 177.584 -0.079 0.000 1.133 157 A CA -1.738 50.230 52.037 -0.114 0.000 0.836 157 A CB 0.353 19.296 19.000 -0.095 0.000 1.190 157 A HN 0.002 nan 8.150 nan 0.000 0.492 158 P HA -0.150 nan 4.420 nan 0.000 0.219 158 P C 1.360 178.640 177.300 -0.034 0.000 1.146 158 P CA 2.003 65.079 63.100 -0.041 0.000 0.808 158 P CB 0.080 31.760 31.700 -0.033 0.000 0.779 159 S N -2.207 113.471 115.700 -0.036 0.000 2.561 159 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 159 S C 1.982 176.567 174.600 -0.025 0.000 0.977 159 S CA 0.480 58.664 58.200 -0.027 0.000 0.926 159 S CB -1.832 61.354 63.200 -0.024 0.000 0.769 159 S HN 0.223 nan 8.310 nan 0.000 0.533 160 c N 2.093 120.673 118.600 -0.033 0.000 2.413 160 c HA -0.011 4.559 4.570 -0.000 0.000 0.276 160 c C 3.091 177.178 174.090 -0.005 0.000 1.236 160 c CA 1.079 57.396 56.329 -0.021 0.000 1.735 160 c CB -1.640 40.852 42.510 -0.030 0.000 2.031 160 c HN 0.710 nan 8.230 nan 0.000 0.474 161 A N 0.136 122.950 122.820 -0.010 0.000 1.902 161 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 161 A C 2.446 180.023 177.584 -0.011 0.000 1.181 161 A CA 2.355 54.386 52.037 -0.009 0.000 0.623 161 A CB -1.122 17.870 19.000 -0.014 0.000 0.818 161 A HN 0.863 nan 8.150 nan 0.000 0.443 162 A N -1.594 121.219 122.820 -0.012 0.000 1.929 162 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 162 A C 2.081 179.659 177.584 -0.010 0.000 1.176 162 A CA 1.411 53.440 52.037 -0.012 0.000 0.628 162 A CB -0.332 18.660 19.000 -0.012 0.000 0.816 162 A HN 0.448 nan 8.150 nan 0.000 0.444 163 Q N -0.793 119.001 119.800 -0.010 0.000 2.172 163 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 163 Q C 2.010 178.008 176.000 -0.004 0.000 0.964 163 Q CA 1.072 56.868 55.803 -0.010 0.000 0.855 163 Q CB -0.566 28.162 28.738 -0.016 0.000 0.918 163 Q HN 0.590 nan 8.270 nan 0.000 0.444 164 L N 1.410 122.637 121.223 0.007 0.000 2.056 164 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 164 L C 1.418 178.282 176.870 -0.010 0.000 1.078 164 L CA 1.872 56.722 54.840 0.016 0.000 0.749 164 L CB -0.558 41.518 42.059 0.028 0.000 0.901 164 L HN -0.002 nan 8.230 nan 0.000 0.433 165 D N -0.477 119.913 120.400 -0.016 0.000 2.117 165 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 165 D C 2.250 178.541 176.300 -0.015 0.000 0.987 165 D CA 1.283 55.270 54.000 -0.021 0.000 0.829 165 D CB -0.129 40.659 40.800 -0.020 0.000 0.961 165 D HN 0.385 nan 8.370 nan 0.000 0.460 166 R N 0.793 121.287 120.500 -0.010 0.000 2.073 166 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 166 R C 2.150 178.447 176.300 -0.005 0.000 1.134 166 R CA 1.570 57.666 56.100 -0.007 0.000 0.952 166 R CB -0.205 30.091 30.300 -0.006 0.000 0.850 166 R HN 0.082 nan 8.270 nan 0.000 0.433 167 A N 1.300 124.117 122.820 -0.004 0.000 1.908 167 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 167 A C 2.044 179.629 177.584 0.002 0.000 1.181 167 A CA 1.796 53.834 52.037 0.001 0.000 0.627 167 A CB -0.392 18.613 19.000 0.008 0.000 0.818 167 A HN 0.395 nan 8.150 nan 0.000 0.445 168 K N -0.886 119.509 120.400 -0.008 0.000 2.002 168 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 168 K C 2.412 179.007 176.600 -0.008 0.000 1.048 168 K CA 1.489 57.766 56.287 -0.016 0.000 0.930 168 K CB -0.251 32.227 32.500 -0.037 0.000 0.714 168 K HN 0.474 nan 8.250 nan 0.000 0.438 169 R N 1.229 121.724 120.500 -0.008 0.000 2.096 169 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 169 R C 1.373 177.676 176.300 0.005 0.000 1.139 169 R CA 2.269 58.368 56.100 -0.002 0.000 0.952 169 R CB -0.214 30.085 30.300 -0.003 0.000 0.854 169 R HN 0.179 nan 8.270 nan 0.000 0.436 170 D N 0.199 120.602 120.400 0.006 0.000 2.144 170 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 170 D C 1.893 178.202 176.300 0.015 0.000 0.978 170 D CA 0.900 54.906 54.000 0.010 0.000 0.833 170 D CB -0.054 40.751 40.800 0.009 0.000 0.961 170 D HN 0.242 nan 8.370 nan 0.000 0.470 171 I N 0.617 121.196 120.570 0.014 0.000 2.406 171 I HA -0.124 4.046 4.170 -0.000 0.000 0.249 171 I C 2.477 178.603 176.117 0.016 0.000 1.122 171 I CA 0.464 61.774 61.300 0.018 0.000 1.431 171 I CB -1.068 36.944 38.000 0.021 0.000 1.087 171 I HN -0.104 nan 8.210 nan 0.000 0.424 172 V N 1.020 120.940 119.914 0.011 0.000 2.332 172 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 172 V C 2.777 178.884 176.094 0.023 0.000 1.055 172 V CA 1.906 64.210 62.300 0.006 0.000 1.038 172 V CB -0.761 31.061 31.823 -0.001 0.000 0.651 172 V HN 0.370 nan 8.190 nan 0.000 0.450 173 R N 0.409 120.928 120.500 0.032 0.000 2.057 173 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 173 R C 2.678 179.013 176.300 0.057 0.000 1.136 173 R CA 1.755 57.886 56.100 0.052 0.000 0.952 173 R CB -0.331 29.990 30.300 0.035 0.000 0.848 173 R HN 0.683 nan 8.270 nan 0.000 0.430 174 S N 0.121 115.843 115.700 0.037 0.000 2.402 174 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 174 S C 1.723 176.346 174.600 0.037 0.000 1.021 174 S CA 0.745 58.964 58.200 0.031 0.000 0.974 174 S CB -0.150 63.063 63.200 0.022 0.000 0.800 174 S HN 0.346 nan 8.310 nan 0.000 0.484 175 R N -0.276 120.244 120.500 0.035 0.000 2.334 175 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 175 R C -0.034 176.297 176.300 0.052 0.000 0.905 175 R CA 0.394 56.506 56.100 0.020 0.000 1.064 175 R CB -0.314 29.979 30.300 -0.012 0.000 1.046 175 R HN 0.596 nan 8.270 nan 0.000 0.508 176 H N 0.945 119.991 119.070 -0.040 0.000 2.604 176 H HA -0.158 4.398 4.556 -0.000 0.000 0.321 176 H C -0.937 174.357 175.328 -0.056 0.000 1.132 176 H CA 0.085 56.109 56.048 -0.040 0.000 1.129 176 H CB -1.633 28.106 29.762 -0.038 0.000 1.526 176 H HN 0.141 nan 8.280 nan 0.000 0.415 177 L N 1.783 122.906 121.223 -0.167 0.000 2.410 177 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 177 L C 1.210 177.958 176.870 -0.203 0.000 1.152 177 L CA 0.117 54.852 54.840 -0.176 0.000 0.855 177 L CB 0.420 42.459 42.059 -0.034 0.000 1.129 177 L HN 0.530 nan 8.230 nan 0.000 0.463 178 D N 0.935 121.241 120.400 -0.157 0.000 2.447 178 D HA -0.001 4.638 4.640 -0.000 0.000 0.265 178 D C 1.139 177.432 176.300 -0.010 0.000 1.250 178 D CA -0.387 53.550 54.000 -0.107 0.000 1.046 178 D CB 0.609 41.368 40.800 -0.068 0.000 1.095 178 D HN 0.391 nan 8.370 nan 0.000 0.555 179 S N -0.992 114.699 115.700 -0.015 0.000 2.370 179 S HA -0.214 4.255 4.470 -0.000 0.000 0.226 179 S C 1.835 176.432 174.600 -0.004 0.000 1.033 179 S CA 1.294 59.487 58.200 -0.011 0.000 1.011 179 S CB -0.610 62.579 63.200 -0.018 0.000 0.852 179 S HN 0.489 nan 8.310 nan 0.000 0.457 180 L N 0.246 121.474 121.223 0.008 0.000 2.056 180 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 180 L C 1.991 178.816 176.870 -0.074 0.000 1.078 180 L CA 1.915 56.728 54.840 -0.043 0.000 0.749 180 L CB -0.993 41.032 42.059 -0.056 0.000 0.901 180 L HN 0.394 nan 8.230 nan 0.000 0.433 181 Y N -0.082 120.179 120.300 -0.064 0.000 2.293 181 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 181 Y C 2.684 178.546 175.900 -0.063 0.000 1.137 181 Y CA 1.580 59.644 58.100 -0.060 0.000 1.202 181 Y CB -0.286 38.139 38.460 -0.058 0.000 0.990 181 Y HN 0.353 nan 8.280 nan 0.000 0.537 182 Q N -0.306 119.537 119.800 0.072 0.000 2.084 182 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 182 Q C 2.243 178.226 176.000 -0.030 0.000 0.978 182 Q CA 1.560 57.369 55.803 0.009 0.000 0.844 182 Q CB -0.168 28.566 28.738 -0.007 0.000 0.898 182 Q HN 0.448 nan 8.270 nan 0.000 0.426 183 R N 0.137 120.609 120.500 -0.046 0.000 2.075 183 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 183 R C 2.288 178.535 176.300 -0.089 0.000 1.126 183 R CA 1.149 57.209 56.100 -0.067 0.000 0.963 183 R CB -0.354 29.905 30.300 -0.069 0.000 0.858 183 R HN 0.198 nan 8.270 nan 0.000 0.435 184 A N 1.065 123.817 122.820 -0.115 0.000 1.933 184 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 184 A C 2.050 179.567 177.584 -0.112 0.000 1.175 184 A CA 1.048 52.999 52.037 -0.144 0.000 0.628 184 A CB -0.400 18.450 19.000 -0.250 0.000 0.814 184 A HN 0.216 nan 8.150 nan 0.000 0.444 185 L N -0.366 120.812 121.223 -0.076 0.000 2.093 185 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 185 L C 2.477 179.267 176.870 -0.133 0.000 1.085 185 L CA 2.573 57.366 54.840 -0.078 0.000 0.755 185 L CB -0.938 41.102 42.059 -0.032 0.000 0.904 185 L HN 0.367 nan 8.230 nan 0.000 0.435 186 T N -1.149 113.338 114.554 -0.113 0.000 2.674 186 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 186 T C 1.729 176.338 174.700 -0.151 0.000 1.039 186 T CA 2.049 64.072 62.100 -0.129 0.000 1.150 186 T CB -0.449 68.364 68.868 -0.093 0.000 0.864 186 T HN 0.409 nan 8.240 nan 0.000 0.427 187 T N 2.048 116.526 114.554 -0.127 0.000 2.720 187 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 187 T C 2.341 176.949 174.700 -0.153 0.000 1.037 187 T CA 1.222 63.249 62.100 -0.121 0.000 1.144 187 T CB -0.576 68.234 68.868 -0.097 0.000 0.864 187 T HN 0.430 nan 8.240 nan 0.000 0.444 188 A N 1.440 124.158 122.820 -0.171 0.000 2.019 188 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 188 A C 2.365 179.747 177.584 -0.337 0.000 1.164 188 A CA 1.955 53.874 52.037 -0.197 0.000 0.644 188 A CB -0.745 18.162 19.000 -0.155 0.000 0.805 188 A HN 0.627 nan 8.150 nan 0.000 0.449 189 T N -2.434 111.824 114.554 -0.494 0.000 3.085 189 T HA 0.108 4.458 4.350 -0.000 0.000 0.264 189 T C 1.457 175.801 174.700 -0.592 0.000 1.019 189 T CA 0.436 61.918 62.100 -1.030 0.000 0.910 189 T CB -0.067 68.206 68.868 -0.991 0.000 1.059 189 T HN 0.704 nan 8.240 nan 0.000 0.542 190 Q N 1.256 120.877 119.800 -0.298 0.000 2.364 190 Q HA 0.075 4.414 4.340 -0.000 0.000 0.207 190 Q C 1.242 177.188 176.000 -0.090 0.000 0.970 190 Q CA 1.060 56.765 55.803 -0.164 0.000 0.888 190 Q CB -0.295 28.374 28.738 -0.115 0.000 0.951 190 Q HN 0.424 nan 8.270 nan 0.000 0.469 191 S N -0.268 115.394 115.700 -0.063 0.000 2.593 191 S HA 0.152 4.622 4.470 -0.000 0.000 0.236 191 S C 0.306 174.967 174.600 0.101 0.000 0.991 191 S CA -0.570 57.626 58.200 -0.007 0.000 0.963 191 S CB 0.017 63.175 63.200 -0.069 0.000 0.865 191 S HN 0.324 nan 8.310 nan 0.000 0.488 192 Y N 1.523 121.787 120.300 -0.061 0.000 2.145 192 Y HA -0.026 4.523 4.550 -0.000 0.000 0.286 192 Y C 1.434 177.412 175.900 0.131 0.000 1.145 192 Y CA -1.103 57.027 58.100 0.051 0.000 1.148 192 Y CB -0.890 37.589 38.460 0.030 0.000 0.981 192 Y HN 0.210 nan 8.280 nan 0.000 0.507 193 c N 3.124 121.856 118.600 0.218 0.000 2.464 193 c HA 0.213 4.782 4.570 -0.000 0.000 0.370 193 c C 0.587 174.718 174.090 0.068 0.000 1.267 193 c CA -1.323 55.062 56.329 0.095 0.000 1.781 193 c CB -0.789 41.748 42.510 0.046 0.000 2.431 193 c HN 0.292 nan 8.230 nan 0.000 0.556 194 Q N 1.693 121.499 119.800 0.011 0.000 2.368 194 Q HA 0.443 4.782 4.340 -0.000 0.000 0.237 194 Q C 0.349 176.340 176.000 -0.015 0.000 0.987 194 Q CA 0.031 55.837 55.803 0.005 0.000 0.896 194 Q CB 1.066 29.731 28.738 -0.122 0.000 1.241 194 Q HN 0.872 nan 8.270 nan 0.000 0.485 195 A N 2.072 124.896 122.820 0.006 0.000 2.386 195 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 195 A C -0.137 177.435 177.584 -0.020 0.000 1.082 195 A CA -0.277 51.758 52.037 -0.002 0.000 0.789 195 A CB 0.204 19.211 19.000 0.012 0.000 1.025 195 A HN 0.609 nan 8.150 nan 0.000 0.490 196 L N 1.354 122.565 121.223 -0.021 0.000 2.334 196 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 196 L C -2.061 174.800 176.870 -0.016 0.000 1.018 196 L CA -2.103 52.721 54.840 -0.027 0.000 0.811 196 L CB 0.513 42.554 42.059 -0.030 0.000 1.271 196 L HN 0.452 nan 8.230 nan 0.000 0.443 197 P HA 0.056 nan 4.420 nan 0.000 0.264 197 P C -1.983 175.312 177.300 -0.008 0.000 1.183 197 P CA -0.636 62.459 63.100 -0.009 0.000 0.763 197 P CB 0.012 31.706 31.700 -0.010 0.000 0.807 198 P HA 0.147 nan 4.420 nan 0.000 0.249 198 P C -1.115 176.182 177.300 -0.004 0.000 1.229 198 P CA 0.667 63.764 63.100 -0.004 0.000 0.788 198 P CB 0.794 32.493 31.700 -0.001 0.000 1.072 199 A N 0.000 122.817 122.820 -0.004 0.000 2.254 199 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 199 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 199 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486