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 2imt_1_A DATA FIRST_RESID 21 DATA SEQUENCE SASEEQVAQD TEEVFRSYVF YRHQQEQEAE GVAAPADPEM VTLPLQPSST DATA SEQUENCE MGQVGRQLAI IGDDINRRYD SEFQTMLQHL QPTAENAYEY FTKIATSLFE DATA SEQUENCE SGINWGRVVA LLGFGYRLAL HVYQHGLTGF LGQVTRFVVD FMLHHCIARW DATA SEQUENCE IAQRGGWVAA LNL 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.610 174.600 0.016 0.000 1.055 21 S CA 0.000 58.206 58.200 0.010 0.000 1.107 21 S CB 0.000 63.203 63.200 0.005 0.000 0.593 22 A N 2.540 125.378 122.820 0.031 0.000 2.580 22 A HA 0.510 4.904 4.320 0.124 0.000 0.244 22 A C 0.972 178.568 177.584 0.021 0.000 1.045 22 A CA 0.627 52.690 52.037 0.042 0.000 0.761 22 A CB -0.236 18.811 19.000 0.078 0.000 0.962 22 A HN 1.573 nan 8.150 nan 0.000 0.512 23 S N 1.594 117.307 115.700 0.021 0.000 2.600 23 S HA 0.117 4.662 4.470 0.124 0.000 0.265 23 S C 1.053 175.656 174.600 0.005 0.000 1.325 23 S CA 0.364 58.569 58.200 0.007 0.000 1.002 23 S CB 0.799 64.006 63.200 0.010 0.000 0.921 23 S HN 0.848 nan 8.310 nan 0.000 0.554 24 E N 0.837 121.030 120.200 -0.011 0.000 2.070 24 E HA -0.268 4.156 4.350 0.124 0.000 0.197 24 E C 1.784 178.383 176.600 -0.002 0.000 1.004 24 E CA 1.827 58.215 56.400 -0.019 0.000 0.805 24 E CB -0.275 29.406 29.700 -0.032 0.000 0.744 24 E HN 0.845 nan 8.360 nan 0.000 0.451 25 E N 0.057 120.260 120.200 0.004 0.000 2.058 25 E HA -0.253 4.171 4.350 0.124 0.000 0.194 25 E C 2.338 178.964 176.600 0.043 0.000 0.997 25 E CA 1.553 57.962 56.400 0.015 0.000 0.801 25 E CB -0.069 29.639 29.700 0.014 0.000 0.746 25 E HN 0.378 nan 8.360 nan 0.000 0.450 26 Q N 0.045 119.876 119.800 0.052 0.000 2.079 26 Q HA -0.135 4.280 4.340 0.124 0.000 0.200 26 Q C 2.374 178.455 176.000 0.134 0.000 0.974 26 Q CA 1.255 57.106 55.803 0.080 0.000 0.840 26 Q CB 0.060 28.842 28.738 0.074 0.000 0.898 26 Q HN 0.154 nan 8.270 nan 0.000 0.430 27 V N 0.974 120.966 119.914 0.130 0.000 2.343 27 V HA -0.300 3.895 4.120 0.124 0.000 0.247 27 V C 2.266 178.527 176.094 0.278 0.000 1.051 27 V CA 1.849 64.273 62.300 0.206 0.000 1.036 27 V CB -1.010 30.825 31.823 0.020 0.000 0.654 27 V HN 0.403 nan 8.190 nan 0.000 0.451 28 A N -0.783 122.125 122.820 0.147 0.000 1.902 28 A HA -0.296 4.098 4.320 0.124 0.000 0.217 28 A C 2.186 179.860 177.584 0.149 0.000 1.181 28 A CA 2.022 54.135 52.037 0.127 0.000 0.623 28 A CB -0.464 18.553 19.000 0.029 0.000 0.818 28 A HN 0.633 nan 8.150 nan 0.000 0.443 29 Q N -0.590 119.285 119.800 0.126 0.000 2.119 29 Q HA -0.156 4.258 4.340 0.124 0.000 0.201 29 Q C 1.390 177.464 176.000 0.123 0.000 0.972 29 Q CA 1.329 57.193 55.803 0.103 0.000 0.847 29 Q CB -0.178 28.606 28.738 0.077 0.000 0.903 29 Q HN 0.553 nan 8.270 nan 0.000 0.433 30 D N -0.136 120.373 120.400 0.182 0.000 2.218 30 D HA -0.113 4.602 4.640 0.124 0.000 0.204 30 D C 1.659 177.979 176.300 0.033 0.000 0.976 30 D CA 1.145 55.234 54.000 0.149 0.000 0.853 30 D CB -0.174 40.809 40.800 0.305 0.000 0.939 30 D HN 0.190 nan 8.370 nan 0.000 0.481 31 T N 0.478 115.151 114.554 0.198 0.000 2.759 31 T HA -0.178 4.247 4.350 0.124 0.000 0.269 31 T C 1.753 176.492 174.700 0.066 0.000 1.042 31 T CA 1.201 63.395 62.100 0.156 0.000 1.140 31 T CB -0.062 69.032 68.868 0.377 0.000 0.864 31 T HN 0.332 nan 8.240 nan 0.000 0.455 32 E N 0.908 121.156 120.200 0.081 0.000 2.038 32 E HA -0.239 4.186 4.350 0.124 0.000 0.195 32 E C 2.226 178.871 176.600 0.074 0.000 1.000 32 E CA 1.510 57.962 56.400 0.087 0.000 0.803 32 E CB -0.077 29.657 29.700 0.057 0.000 0.750 32 E HN 0.617 nan 8.360 nan 0.000 0.448 33 E N -0.322 119.885 120.200 0.012 0.000 2.072 33 E HA -0.149 4.275 4.350 0.124 0.000 0.191 33 E C 2.142 178.717 176.600 -0.042 0.000 0.985 33 E CA 1.164 57.556 56.400 -0.013 0.000 0.801 33 E CB 0.175 29.860 29.700 -0.026 0.000 0.750 33 E HN 0.157 nan 8.360 nan 0.000 0.452 34 V N 0.846 120.664 119.914 -0.159 0.000 2.255 34 V HA -0.249 3.945 4.120 0.124 0.000 0.247 34 V C 2.119 178.200 176.094 -0.022 0.000 1.051 34 V CA 2.039 64.174 62.300 -0.275 0.000 1.018 34 V CB -0.677 30.604 31.823 -0.904 0.000 0.641 34 V HN 0.360 nan 8.190 nan 0.000 0.445 35 F N 1.131 121.030 119.950 -0.084 0.000 2.102 35 F HA -0.155 4.458 4.527 0.143 0.000 0.298 35 F C 2.602 178.483 175.800 0.135 0.000 1.105 35 F CA 1.734 59.772 58.000 0.062 0.000 1.239 35 F CB -0.332 38.703 39.000 0.058 0.000 0.991 35 F HN -0.048 nan 8.300 nan 0.000 0.474 36 R N -0.580 119.932 120.500 0.020 0.000 2.091 36 R HA -0.187 4.228 4.340 0.124 0.000 0.238 36 R C 2.617 178.883 176.300 -0.056 0.000 1.136 36 R CA 1.625 57.684 56.100 -0.068 0.000 0.959 36 R CB -0.935 29.362 30.300 -0.005 0.000 0.856 36 R HN 0.325 nan 8.270 nan 0.000 0.437 37 S N -0.001 115.712 115.700 0.022 0.000 2.368 37 S HA -0.191 4.354 4.470 0.124 0.000 0.224 37 S C 1.853 176.578 174.600 0.208 0.000 1.029 37 S CA 0.970 59.242 58.200 0.120 0.000 0.988 37 S CB -0.307 62.996 63.200 0.171 0.000 0.838 37 S HN 0.451 nan 8.310 nan 0.000 0.462 38 Y N 1.990 122.304 120.300 0.023 0.000 2.128 38 Y HA -0.142 4.482 4.550 0.124 0.000 0.284 38 Y C 2.190 178.047 175.900 -0.072 0.000 1.154 38 Y CA 1.997 60.104 58.100 0.011 0.000 1.149 38 Y CB -0.695 37.763 38.460 -0.002 0.000 0.976 38 Y HN 0.127 nan 8.280 nan 0.000 0.505 39 V N 0.130 119.957 119.914 -0.144 0.000 2.261 39 V HA -0.313 3.882 4.120 0.124 0.000 0.246 39 V C 2.190 178.222 176.094 -0.104 0.000 1.047 39 V CA 2.156 64.376 62.300 -0.132 0.000 1.015 39 V CB -1.071 30.585 31.823 -0.278 0.000 0.642 39 V HN 0.548 nan 8.190 nan 0.000 0.446 40 F N 0.174 119.976 119.950 -0.247 0.000 2.065 40 F HA -0.269 4.331 4.527 0.121 0.000 0.298 40 F C 2.231 177.827 175.800 -0.340 0.000 1.112 40 F CA 2.048 59.851 58.000 -0.329 0.000 1.212 40 F CB -0.454 38.230 39.000 -0.527 0.000 0.975 40 F HN 0.199 nan 8.300 nan 0.000 0.476 41 Y N -0.167 120.087 120.300 -0.077 0.000 2.337 41 Y HA -0.042 4.583 4.550 0.124 0.000 0.293 41 Y C 2.614 178.322 175.900 -0.320 0.000 1.123 41 Y CA 1.388 59.386 58.100 -0.170 0.000 1.201 41 Y CB -0.833 37.611 38.460 -0.026 0.000 1.011 41 Y HN 0.035 nan 8.280 nan 0.000 0.545 42 R N -0.626 119.653 120.500 -0.368 0.000 2.075 42 R HA -0.196 4.218 4.340 0.124 0.000 0.232 42 R C 2.051 178.113 176.300 -0.397 0.000 1.126 42 R CA 1.753 57.512 56.100 -0.569 0.000 0.963 42 R CB -0.467 29.166 30.300 -1.112 0.000 0.858 42 R HN 0.359 nan 8.270 nan 0.000 0.435 43 H N 0.092 118.950 119.070 -0.352 0.000 2.389 43 H HA -0.069 4.564 4.556 0.127 0.000 0.299 43 H C 2.033 177.211 175.328 -0.250 0.000 1.081 43 H CA 2.064 58.022 56.048 -0.149 0.000 1.345 43 H CB 0.074 29.787 29.762 -0.083 0.000 1.393 43 H HN 0.312 nan 8.280 nan 0.000 0.520 44 Q N -0.006 119.583 119.800 -0.353 0.000 2.084 44 Q HA -0.215 4.199 4.340 0.124 0.000 0.202 44 Q C 2.203 178.073 176.000 -0.216 0.000 0.978 44 Q CA 1.742 57.339 55.803 -0.343 0.000 0.844 44 Q CB 0.058 28.566 28.738 -0.384 0.000 0.898 44 Q HN 0.639 nan 8.270 nan 0.000 0.426 45 Q N 0.064 119.758 119.800 -0.178 0.000 2.096 45 Q HA -0.225 4.189 4.340 0.124 0.000 0.204 45 Q C 1.898 177.815 176.000 -0.139 0.000 0.982 45 Q CA 1.666 57.390 55.803 -0.132 0.000 0.850 45 Q CB -0.014 28.648 28.738 -0.127 0.000 0.901 45 Q HN 0.406 nan 8.270 nan 0.000 0.422 46 E N 0.482 120.575 120.200 -0.177 0.000 2.072 46 E HA -0.214 4.211 4.350 0.124 0.000 0.191 46 E C 1.984 178.488 176.600 -0.159 0.000 0.985 46 E CA 1.009 57.326 56.400 -0.140 0.000 0.801 46 E CB 0.177 29.811 29.700 -0.111 0.000 0.750 46 E HN 0.323 nan 8.360 nan 0.000 0.452 47 Q N 0.106 119.756 119.800 -0.249 0.000 2.084 47 Q HA -0.203 4.211 4.340 0.124 0.000 0.202 47 Q C 2.006 177.933 176.000 -0.122 0.000 0.978 47 Q CA 1.594 57.272 55.803 -0.210 0.000 0.844 47 Q CB -0.018 28.563 28.738 -0.260 0.000 0.898 47 Q HN 0.345 nan 8.270 nan 0.000 0.426 48 E N 0.186 120.320 120.200 -0.110 0.000 2.106 48 E HA -0.155 4.269 4.350 0.124 0.000 0.192 48 E C 1.806 178.375 176.600 -0.052 0.000 0.984 48 E CA 0.981 57.339 56.400 -0.069 0.000 0.806 48 E CB -0.036 29.628 29.700 -0.059 0.000 0.750 48 E HN 0.349 nan 8.360 nan 0.000 0.458 49 A N 0.939 123.726 122.820 -0.055 0.000 1.935 49 A HA -0.085 4.310 4.320 0.124 0.000 0.214 49 A C 1.716 179.283 177.584 -0.028 0.000 1.178 49 A CA 0.831 52.847 52.037 -0.036 0.000 0.640 49 A CB 0.047 19.028 19.000 -0.032 0.000 0.825 49 A HN 0.084 nan 8.150 nan 0.000 0.447 50 E N -1.158 119.020 120.200 -0.036 0.000 2.431 50 E HA 0.308 4.732 4.350 0.124 0.000 0.200 50 E C 1.386 177.970 176.600 -0.027 0.000 0.995 50 E CA 0.134 56.520 56.400 -0.024 0.000 0.915 50 E CB 0.146 29.835 29.700 -0.018 0.000 0.930 50 E HN 0.581 nan 8.360 nan 0.000 0.496 51 G N 1.718 110.494 108.800 -0.041 0.000 2.634 51 G HA2 -0.440 3.595 3.960 0.124 0.000 0.309 51 G HA3 -0.440 3.595 3.960 0.124 0.000 0.309 51 G C 1.244 176.125 174.900 -0.031 0.000 1.265 51 G CA 1.223 46.301 45.100 -0.036 0.000 0.998 51 G HN 0.473 nan 8.290 nan 0.000 0.551 52 V N -1.594 118.309 119.914 -0.018 0.000 3.026 52 V HA 0.280 4.475 4.120 0.124 0.000 0.265 52 V C 2.760 178.853 176.094 -0.003 0.000 1.121 52 V CA 2.661 64.955 62.300 -0.010 0.000 1.142 52 V CB -1.107 30.714 31.823 -0.004 0.000 0.730 52 V HN 2.069 nan 8.190 nan 0.000 0.503 53 A N 0.211 123.030 122.820 -0.003 0.000 2.218 53 A HA 0.676 5.070 4.320 0.124 0.000 0.209 53 A C 1.516 179.107 177.584 0.011 0.000 1.168 53 A CA 0.522 52.563 52.037 0.008 0.000 0.804 53 A CB -0.555 18.451 19.000 0.010 0.000 0.834 53 A HN 1.033 nan 8.150 nan 0.000 0.482 54 A N 2.114 124.929 122.820 -0.008 0.000 2.520 54 A HA 0.469 4.864 4.320 0.124 0.000 0.245 54 A C -1.972 175.625 177.584 0.021 0.000 1.072 54 A CA -0.939 51.089 52.037 -0.015 0.000 0.761 54 A CB -0.404 18.543 19.000 -0.088 0.000 1.004 54 A HN 0.339 nan 8.150 nan 0.000 0.499 55 P HA 0.226 nan 4.420 nan 0.000 0.263 55 P C -0.193 177.191 177.300 0.140 0.000 1.195 55 P CA 0.292 63.454 63.100 0.103 0.000 0.762 55 P CB 0.636 32.414 31.700 0.130 0.000 0.799 56 A N 3.008 125.908 122.820 0.133 0.000 2.401 56 A HA 0.362 4.757 4.320 0.124 0.000 0.259 56 A C 0.170 177.832 177.584 0.130 0.000 1.103 56 A CA 0.047 52.173 52.037 0.149 0.000 0.789 56 A CB -0.006 19.067 19.000 0.121 0.000 1.035 56 A HN 0.553 nan 8.150 nan 0.000 0.491 57 D N 2.825 123.217 120.400 -0.013 0.000 2.445 57 D HA 0.290 5.005 4.640 0.124 0.000 0.236 57 D C -2.399 173.607 176.300 -0.490 0.000 1.315 57 D CA -1.110 52.580 54.000 -0.516 0.000 0.924 57 D CB 1.349 41.786 40.800 -0.606 0.000 1.447 57 D HN 0.111 nan 8.370 nan 0.000 0.532 58 P HA -0.090 nan 4.420 nan 0.000 0.219 58 P C 0.994 178.142 177.300 -0.253 0.000 1.146 58 P CA 0.897 63.876 63.100 -0.201 0.000 0.808 58 P CB 0.432 32.076 31.700 -0.092 0.000 0.779 59 E N -0.574 119.389 120.200 -0.395 0.000 2.160 59 E HA -0.161 4.264 4.350 0.124 0.000 0.195 59 E C 1.753 178.205 176.600 -0.248 0.000 0.991 59 E CA 1.139 57.369 56.400 -0.284 0.000 0.810 59 E CB -0.556 28.962 29.700 -0.304 0.000 0.742 59 E HN 0.347 nan 8.360 nan 0.000 0.466 60 M N 0.245 119.617 119.600 -0.380 0.000 2.562 60 M HA -0.059 4.496 4.480 0.124 0.000 0.257 60 M C 1.841 178.030 176.300 -0.185 0.000 1.099 60 M CA 0.568 55.646 55.300 -0.370 0.000 1.099 60 M CB 0.401 32.569 32.600 -0.721 0.000 1.427 60 M HN -0.008 nan 8.290 nan 0.000 0.489 61 V N -0.894 118.951 119.914 -0.115 0.000 2.685 61 V HA -0.070 4.124 4.120 0.124 0.000 0.244 61 V C 2.194 178.377 176.094 0.148 0.000 1.054 61 V CA 1.833 64.188 62.300 0.092 0.000 1.076 61 V CB -0.455 31.398 31.823 0.050 0.000 0.725 61 V HN 0.536 nan 8.190 nan 0.000 0.467 62 T N -0.955 113.610 114.554 0.018 0.000 3.105 62 T HA 0.294 4.718 4.350 0.124 0.000 0.253 62 T C 0.430 175.106 174.700 -0.040 0.000 1.047 62 T CA -0.351 61.742 62.100 -0.011 0.000 0.944 62 T CB -0.399 68.453 68.868 -0.027 0.000 1.016 62 T HN 0.204 nan 8.240 nan 0.000 0.544 63 L N 0.013 121.213 121.223 -0.038 0.000 2.464 63 L HA 0.616 5.030 4.340 0.124 0.000 0.264 63 L C -2.694 174.119 176.870 -0.094 0.000 1.199 63 L CA -2.813 51.991 54.840 -0.059 0.000 0.818 63 L CB -1.423 40.603 42.059 -0.054 0.000 1.102 63 L HN -0.180 nan 8.230 nan 0.000 0.473 64 P HA 0.310 nan 4.420 nan 0.000 0.268 64 P C -0.750 176.473 177.300 -0.129 0.000 1.204 64 P CA 0.036 63.078 63.100 -0.095 0.000 0.768 64 P CB 0.898 32.562 31.700 -0.061 0.000 0.842 65 L N 2.315 123.437 121.223 -0.168 0.000 2.434 65 L HA 0.373 4.788 4.340 0.124 0.000 0.260 65 L C -0.497 176.288 176.870 -0.142 0.000 0.983 65 L CA -0.565 54.152 54.840 -0.206 0.000 0.820 65 L CB 2.968 44.767 42.059 -0.433 0.000 1.361 65 L HN 0.379 nan 8.230 nan 0.000 0.410 66 Q N 3.677 123.423 119.800 -0.090 0.000 3.090 66 Q HA 0.305 4.719 4.340 0.124 0.000 0.241 66 Q C -2.068 173.922 176.000 -0.016 0.000 0.958 66 Q CA -1.462 54.311 55.803 -0.051 0.000 0.715 66 Q CB 1.735 30.453 28.738 -0.032 0.000 1.298 66 Q HN 0.310 nan 8.270 nan 0.000 0.468 67 P HA -0.148 nan 4.420 nan 0.000 0.218 67 P C 0.954 178.274 177.300 0.034 0.000 1.149 67 P CA 1.237 64.373 63.100 0.060 0.000 0.817 67 P CB 0.292 32.035 31.700 0.071 0.000 0.785 68 S N -1.975 113.731 115.700 0.010 0.000 2.575 68 S HA 0.089 4.634 4.470 0.124 0.000 0.215 68 S C 0.969 175.571 174.600 0.002 0.000 0.966 68 S CA -0.275 57.926 58.200 0.002 0.000 0.911 68 S CB -1.024 62.175 63.200 -0.001 0.000 0.780 68 S HN 0.188 nan 8.310 nan 0.000 0.514 69 S N 1.235 116.938 115.700 0.005 0.000 2.589 69 S HA 0.209 4.754 4.470 0.124 0.000 0.265 69 S C 1.187 175.793 174.600 0.010 0.000 1.342 69 S CA 0.048 58.252 58.200 0.007 0.000 1.005 69 S CB 0.308 63.512 63.200 0.006 0.000 0.909 69 S HN 0.267 nan 8.310 nan 0.000 0.555 70 T N 2.035 116.600 114.554 0.017 0.000 2.684 70 T HA -0.124 4.300 4.350 0.124 0.000 0.267 70 T C 1.845 176.558 174.700 0.022 0.000 1.036 70 T CA 1.578 63.694 62.100 0.026 0.000 1.148 70 T CB -0.362 68.532 68.868 0.044 0.000 0.863 70 T HN 0.509 nan 8.240 nan 0.000 0.436 71 M N 1.003 120.610 119.600 0.012 0.000 2.229 71 M HA 0.102 4.657 4.480 0.124 0.000 0.264 71 M C 2.750 179.037 176.300 -0.022 0.000 1.063 71 M CA 1.042 56.324 55.300 -0.030 0.000 1.114 71 M CB -1.819 30.746 32.600 -0.058 0.000 1.387 71 M HN 0.400 nan 8.290 nan 0.000 0.420 72 G N -0.104 108.701 108.800 0.010 0.000 2.421 72 G HA2 -0.237 3.798 3.960 0.124 0.000 0.216 72 G HA3 -0.237 3.798 3.960 0.124 0.000 0.216 72 G C 1.541 176.466 174.900 0.041 0.000 1.171 72 G CA 0.491 45.625 45.100 0.056 0.000 0.775 72 G HN 0.493 nan 8.290 nan 0.000 0.543 73 Q N -0.322 119.476 119.800 -0.002 0.000 2.084 73 Q HA -0.057 4.358 4.340 0.124 0.000 0.202 73 Q C 2.868 178.853 176.000 -0.025 0.000 0.978 73 Q CA 1.313 57.094 55.803 -0.038 0.000 0.844 73 Q CB -0.238 28.484 28.738 -0.026 0.000 0.898 73 Q HN 0.380 nan 8.270 nan 0.000 0.426 74 V N 0.343 120.258 119.914 0.002 0.000 2.295 74 V HA -0.211 3.983 4.120 0.124 0.000 0.246 74 V C 2.230 178.349 176.094 0.041 0.000 1.049 74 V CA 2.041 64.355 62.300 0.024 0.000 1.024 74 V CB -1.133 30.715 31.823 0.043 0.000 0.648 74 V HN 0.553 nan 8.190 nan 0.000 0.447 75 G N -0.584 108.237 108.800 0.035 0.000 2.432 75 G HA2 -0.281 3.753 3.960 0.124 0.000 0.219 75 G HA3 -0.281 3.753 3.960 0.124 0.000 0.219 75 G C 1.739 176.752 174.900 0.188 0.000 1.135 75 G CA 0.813 45.995 45.100 0.136 0.000 0.767 75 G HN 0.373 nan 8.290 nan 0.000 0.550 76 R N -0.213 120.325 120.500 0.063 0.000 2.066 76 R HA -0.046 4.369 4.340 0.124 0.000 0.232 76 R C 2.537 178.794 176.300 -0.072 0.000 1.131 76 R CA 1.227 57.247 56.100 -0.134 0.000 0.955 76 R CB -0.330 29.616 30.300 -0.590 0.000 0.851 76 R HN 0.245 nan 8.270 nan 0.000 0.432 77 Q N 0.692 120.471 119.800 -0.036 0.000 2.124 77 Q HA -0.123 4.291 4.340 0.124 0.000 0.202 77 Q C 2.283 178.326 176.000 0.072 0.000 0.977 77 Q CA 1.173 56.974 55.803 -0.004 0.000 0.850 77 Q CB -0.207 28.525 28.738 -0.010 0.000 0.901 77 Q HN 0.422 nan 8.270 nan 0.000 0.429 78 L N -0.150 121.167 121.223 0.156 0.000 2.093 78 L HA -0.142 4.272 4.340 0.124 0.000 0.208 78 L C 2.436 179.528 176.870 0.369 0.000 1.085 78 L CA 0.968 55.973 54.840 0.274 0.000 0.755 78 L CB -0.661 41.596 42.059 0.331 0.000 0.904 78 L HN 0.117 nan 8.230 nan 0.000 0.435 79 A N 0.484 123.478 122.820 0.289 0.000 1.902 79 A HA -0.195 4.199 4.320 0.124 0.000 0.217 79 A C 2.194 179.785 177.584 0.011 0.000 1.181 79 A CA 1.575 53.610 52.037 -0.003 0.000 0.623 79 A CB -0.602 18.285 19.000 -0.189 0.000 0.818 79 A HN 0.341 nan 8.150 nan 0.000 0.443 80 I N -0.010 120.571 120.570 0.020 0.000 2.202 80 I HA -0.228 4.016 4.170 0.124 0.000 0.242 80 I C 2.454 178.594 176.117 0.038 0.000 1.091 80 I CA 1.737 63.040 61.300 0.005 0.000 1.368 80 I CB -0.352 37.637 38.000 -0.018 0.000 1.058 80 I HN 0.588 nan 8.210 nan 0.000 0.410 81 I N -1.004 119.607 120.570 0.068 0.000 2.546 81 I HA 0.019 4.263 4.170 0.124 0.000 0.255 81 I C 2.300 178.488 176.117 0.120 0.000 1.163 81 I CA 1.595 62.944 61.300 0.081 0.000 1.457 81 I CB -0.991 37.054 38.000 0.075 0.000 1.092 81 I HN 0.037 nan 8.210 nan 0.000 0.434 82 G N 0.760 109.663 108.800 0.171 0.000 2.443 82 G HA2 -0.294 3.741 3.960 0.124 0.000 0.219 82 G HA3 -0.294 3.741 3.960 0.124 0.000 0.219 82 G C 1.260 176.248 174.900 0.147 0.000 1.131 82 G CA 0.969 46.198 45.100 0.215 0.000 0.775 82 G HN 0.547 nan 8.290 nan 0.000 0.547 83 D N 0.347 120.798 120.400 0.086 0.000 2.190 83 D HA -0.117 4.597 4.640 0.124 0.000 0.200 83 D C 1.796 178.128 176.300 0.054 0.000 0.992 83 D CA 1.525 55.553 54.000 0.047 0.000 0.854 83 D CB 0.056 40.862 40.800 0.009 0.000 0.936 83 D HN 0.325 nan 8.370 nan 0.000 0.462 84 D N -0.521 119.916 120.400 0.061 0.000 2.290 84 D HA -0.009 4.706 4.640 0.124 0.000 0.224 84 D C 2.142 178.478 176.300 0.060 0.000 0.967 84 D CA 0.692 54.722 54.000 0.050 0.000 0.893 84 D CB -0.067 40.758 40.800 0.042 0.000 1.037 84 D HN 0.436 nan 8.370 nan 0.000 0.477 85 I N -0.823 119.799 120.570 0.086 0.000 3.226 85 I HA 0.097 4.341 4.170 0.124 0.000 0.277 85 I C 1.342 177.531 176.117 0.120 0.000 1.243 85 I CA 0.853 62.208 61.300 0.092 0.000 1.459 85 I CB -0.402 37.665 38.000 0.111 0.000 1.093 85 I HN -0.231 nan 8.210 nan 0.000 0.453 86 N N 0.736 119.534 118.700 0.163 0.000 2.280 86 N HA 0.115 4.929 4.740 0.124 0.000 0.192 86 N C 1.714 177.321 175.510 0.162 0.000 1.109 86 N CA 0.102 53.297 53.050 0.241 0.000 0.855 86 N CB -0.052 38.614 38.487 0.299 0.000 0.974 86 N HN 0.171 nan 8.380 nan 0.000 0.482 87 R N 0.334 120.887 120.500 0.088 0.000 2.103 87 R HA -0.151 4.264 4.340 0.124 0.000 0.242 87 R C 2.111 178.418 176.300 0.012 0.000 1.142 87 R CA 1.586 57.718 56.100 0.054 0.000 0.960 87 R CB -0.119 30.197 30.300 0.027 0.000 0.858 87 R HN 0.282 nan 8.270 nan 0.000 0.439 88 R N -0.256 120.212 120.500 -0.054 0.000 2.093 88 R HA -0.111 4.304 4.340 0.124 0.000 0.224 88 R C 1.669 177.859 176.300 -0.183 0.000 1.101 88 R CA 1.496 57.521 56.100 -0.125 0.000 0.979 88 R CB -0.857 29.332 30.300 -0.185 0.000 0.877 88 R HN 0.232 nan 8.270 nan 0.000 0.441 89 Y N 2.094 122.250 120.300 -0.240 0.000 2.165 89 Y HA -0.190 4.437 4.550 0.129 0.000 0.286 89 Y C 2.251 177.693 175.900 -0.763 0.000 1.155 89 Y CA 2.013 59.761 58.100 -0.586 0.000 1.164 89 Y CB -0.712 37.438 38.460 -0.517 0.000 0.978 89 Y HN 0.263 nan 8.280 nan 0.000 0.513 90 D N -1.065 119.293 120.400 -0.069 0.000 2.097 90 D HA -0.181 4.534 4.640 0.124 0.000 0.195 90 D C 2.402 178.790 176.300 0.148 0.000 0.989 90 D CA 1.594 55.699 54.000 0.175 0.000 0.827 90 D CB -0.272 40.672 40.800 0.239 0.000 0.966 90 D HN 0.173 nan 8.370 nan 0.000 0.456 91 S N -0.749 114.987 115.700 0.060 0.000 2.399 91 S HA -0.169 4.376 4.470 0.124 0.000 0.231 91 S C 1.850 176.493 174.600 0.072 0.000 1.022 91 S CA 1.341 59.584 58.200 0.071 0.000 0.983 91 S CB -0.321 62.897 63.200 0.030 0.000 0.803 91 S HN 0.295 nan 8.310 nan 0.000 0.480 92 E N -0.562 119.642 120.200 0.007 0.000 2.076 92 E HA 0.013 4.438 4.350 0.124 0.000 0.190 92 E C 1.651 178.363 176.600 0.187 0.000 0.979 92 E CA 1.044 57.465 56.400 0.035 0.000 0.807 92 E CB -0.171 29.492 29.700 -0.061 0.000 0.761 92 E HN 0.542 nan 8.360 nan 0.000 0.454 93 F N 1.478 121.558 119.950 0.217 0.000 2.126 93 F HA -0.211 4.396 4.527 0.134 0.000 0.299 93 F C 2.429 178.375 175.800 0.243 0.000 1.096 93 F CA 1.250 59.433 58.000 0.305 0.000 1.255 93 F CB -0.755 38.482 39.000 0.395 0.000 0.997 93 F HN 0.073 nan 8.300 nan 0.000 0.479 94 Q N -0.563 119.466 119.800 0.381 0.000 2.079 94 Q HA -0.155 4.260 4.340 0.124 0.000 0.200 94 Q C 2.100 178.220 176.000 0.199 0.000 0.974 94 Q CA 2.045 58.008 55.803 0.267 0.000 0.840 94 Q CB -0.157 28.717 28.738 0.227 0.000 0.898 94 Q HN 0.356 nan 8.270 nan 0.000 0.430 95 T N 1.454 116.112 114.554 0.174 0.000 2.737 95 T HA -0.142 4.282 4.350 0.124 0.000 0.265 95 T C 1.807 176.588 174.700 0.136 0.000 1.038 95 T CA 1.617 63.795 62.100 0.130 0.000 1.144 95 T CB -0.170 68.753 68.868 0.091 0.000 0.866 95 T HN 0.464 nan 8.240 nan 0.000 0.434 96 M N 0.379 120.092 119.600 0.189 0.000 2.394 96 M HA 0.184 4.739 4.480 0.124 0.000 0.264 96 M C 1.794 178.259 176.300 0.276 0.000 1.073 96 M CA 1.492 56.917 55.300 0.210 0.000 1.111 96 M CB -0.818 31.959 32.600 0.295 0.000 1.401 96 M HN 0.130 nan 8.290 nan 0.000 0.448 97 L N 0.649 121.969 121.223 0.160 0.000 2.240 97 L HA -0.041 4.373 4.340 0.124 0.000 0.211 97 L C 2.627 179.231 176.870 -0.442 0.000 1.106 97 L CA 0.738 55.434 54.840 -0.241 0.000 0.793 97 L CB -0.565 41.331 42.059 -0.272 0.000 0.927 97 L HN 0.400 nan 8.230 nan 0.000 0.446 98 Q N -0.167 119.596 119.800 -0.061 0.000 2.217 98 Q HA -0.264 4.151 4.340 0.124 0.000 0.209 98 Q C 1.815 177.846 176.000 0.052 0.000 0.988 98 Q CA 1.808 57.649 55.803 0.063 0.000 0.878 98 Q CB -0.308 28.514 28.738 0.140 0.000 0.909 98 Q HN 0.700 nan 8.270 nan 0.000 0.424 99 H N -0.368 118.609 119.070 -0.155 0.000 2.547 99 H HA 0.082 4.714 4.556 0.126 0.000 0.266 99 H C 0.428 175.634 175.328 -0.203 0.000 0.988 99 H CA -0.225 55.745 56.048 -0.131 0.000 1.147 99 H CB -0.296 29.398 29.762 -0.114 0.000 1.365 99 H HN 0.099 nan 8.280 nan 0.000 0.589 100 L N 2.559 123.234 121.223 -0.912 0.000 2.380 100 L HA 0.170 4.585 4.340 0.124 0.000 0.273 100 L C -0.072 176.643 176.870 -0.259 0.000 1.138 100 L CA -0.258 54.105 54.840 -0.795 0.000 0.832 100 L CB 1.106 42.636 42.059 -0.882 0.000 1.124 100 L HN 0.063 nan 8.230 nan 0.000 0.454 101 Q N 6.358 126.041 119.800 -0.195 0.000 2.288 101 Q HA 0.291 4.705 4.340 0.124 0.000 0.254 101 Q C -2.110 173.836 176.000 -0.089 0.000 0.932 101 Q CA -1.674 54.073 55.803 -0.093 0.000 0.902 101 Q CB 1.043 29.745 28.738 -0.060 0.000 1.203 101 Q HN 0.476 nan 8.270 nan 0.000 0.415 102 P HA 0.035 nan 4.420 nan 0.000 0.225 102 P C -0.650 176.554 177.300 -0.161 0.000 1.813 102 P CA 0.020 63.029 63.100 -0.152 0.000 1.013 102 P CB -0.300 31.318 31.700 -0.138 0.000 1.961 103 T N -3.149 111.326 114.554 -0.132 0.000 2.930 103 T HA 0.631 5.056 4.350 0.124 0.000 0.290 103 T C 1.315 175.951 174.700 -0.106 0.000 1.052 103 T CA -0.464 61.572 62.100 -0.106 0.000 1.017 103 T CB 1.798 70.653 68.868 -0.021 0.000 1.137 103 T HN -0.037 nan 8.240 nan 0.000 0.511 104 A N 0.519 123.321 122.820 -0.029 0.000 1.902 104 A HA -0.040 4.355 4.320 0.124 0.000 0.217 104 A C 2.188 179.960 177.584 0.314 0.000 1.181 104 A CA 2.014 54.177 52.037 0.210 0.000 0.623 104 A CB -1.099 18.111 19.000 0.350 0.000 0.818 104 A HN 0.941 nan 8.150 nan 0.000 0.443 105 E N 0.747 121.063 120.200 0.193 0.000 2.047 105 E HA -0.143 4.282 4.350 0.124 0.000 0.191 105 E C 1.863 178.595 176.600 0.220 0.000 0.987 105 E CA 1.572 58.096 56.400 0.208 0.000 0.799 105 E CB -0.266 29.512 29.700 0.131 0.000 0.752 105 E HN 0.603 nan 8.360 nan 0.000 0.449 106 N N 0.490 119.274 118.700 0.140 0.000 2.069 106 N HA -0.183 4.632 4.740 0.124 0.000 0.191 106 N C 1.719 177.335 175.510 0.177 0.000 1.031 106 N CA 1.511 54.629 53.050 0.114 0.000 0.852 106 N CB -0.592 37.910 38.487 0.024 0.000 1.018 106 N HN 0.271 nan 8.380 nan 0.000 0.423 107 A N 0.879 123.822 122.820 0.205 0.000 1.883 107 A HA -0.226 4.169 4.320 0.124 0.000 0.217 107 A C 2.209 180.042 177.584 0.416 0.000 1.186 107 A CA 1.490 53.734 52.037 0.345 0.000 0.624 107 A CB -1.146 18.105 19.000 0.418 0.000 0.822 107 A HN 0.438 nan 8.150 nan 0.000 0.444 108 Y N 0.765 121.192 120.300 0.211 0.000 2.163 108 Y HA -0.166 4.483 4.550 0.165 0.000 0.288 108 Y C 2.248 178.131 175.900 -0.028 0.000 1.136 108 Y CA 2.122 60.094 58.100 -0.213 0.000 1.147 108 Y CB -0.421 37.919 38.460 -0.200 0.000 0.987 108 Y HN 0.490 nan 8.280 nan 0.000 0.509 109 E N -1.105 119.105 120.200 0.017 0.000 2.058 109 E HA -0.296 4.129 4.350 0.124 0.000 0.194 109 E C 1.962 178.534 176.600 -0.047 0.000 0.997 109 E CA 1.676 58.041 56.400 -0.058 0.000 0.801 109 E CB -0.537 29.226 29.700 0.105 0.000 0.746 109 E HN 0.582 nan 8.360 nan 0.000 0.450 110 Y N 0.138 120.433 120.300 -0.008 0.000 2.242 110 Y HA -0.222 4.400 4.550 0.119 0.000 0.291 110 Y C 2.013 177.952 175.900 0.066 0.000 1.137 110 Y CA 1.326 59.452 58.100 0.043 0.000 1.181 110 Y CB -0.276 38.237 38.460 0.088 0.000 0.989 110 Y HN 0.043 nan 8.280 nan 0.000 0.527 111 F N 0.132 120.083 119.950 0.002 0.000 2.102 111 F HA -0.223 4.411 4.527 0.179 0.000 0.298 111 F C 2.237 177.838 175.800 -0.332 0.000 1.105 111 F CA 2.348 60.361 58.000 0.021 0.000 1.239 111 F CB -0.757 38.199 39.000 -0.073 0.000 0.991 111 F HN -0.095 nan 8.300 nan 0.000 0.474 112 T N 0.526 114.824 114.554 -0.427 0.000 2.777 112 T HA -0.153 4.272 4.350 0.124 0.000 0.266 112 T C 1.945 176.379 174.700 -0.443 0.000 1.040 112 T CA 1.517 63.330 62.100 -0.477 0.000 1.141 112 T CB -0.205 68.354 68.868 -0.515 0.000 0.868 112 T HN 0.216 nan 8.240 nan 0.000 0.444 113 K N 0.480 120.634 120.400 -0.411 0.000 2.026 113 K HA -0.046 4.349 4.320 0.124 0.000 0.208 113 K C 2.170 178.473 176.600 -0.495 0.000 1.048 113 K CA 1.110 57.174 56.287 -0.371 0.000 0.929 113 K CB -0.197 32.102 32.500 -0.336 0.000 0.713 113 K HN 0.211 nan 8.250 nan 0.000 0.439 114 I N 0.978 121.096 120.570 -0.755 0.000 2.252 114 I HA -0.179 4.066 4.170 0.124 0.000 0.245 114 I C 2.477 178.091 176.117 -0.838 0.000 1.102 114 I CA 1.207 61.978 61.300 -0.883 0.000 1.385 114 I CB -1.539 35.588 38.000 -1.456 0.000 1.064 114 I HN 0.094 nan 8.210 nan 0.000 0.414 115 A N 0.461 122.655 122.820 -1.043 0.000 1.902 115 A HA -0.180 4.214 4.320 0.124 0.000 0.217 115 A C 2.437 179.729 177.584 -0.487 0.000 1.181 115 A CA 2.334 53.728 52.037 -1.073 0.000 0.623 115 A CB -1.094 16.661 19.000 -2.075 0.000 0.818 115 A HN 0.414 nan 8.150 nan 0.000 0.443 116 T N -0.564 113.803 114.554 -0.312 0.000 2.746 116 T HA -0.138 4.287 4.350 0.124 0.000 0.267 116 T C 2.267 176.962 174.700 -0.010 0.000 1.039 116 T CA 1.723 63.862 62.100 0.065 0.000 1.142 116 T CB -0.339 68.562 68.868 0.055 0.000 0.866 116 T HN 0.535 nan 8.240 nan 0.000 0.444 117 S N 0.634 116.237 115.700 -0.162 0.000 2.382 117 S HA 0.003 4.547 4.470 0.124 0.000 0.228 117 S C 2.035 176.515 174.600 -0.200 0.000 1.027 117 S CA 0.750 58.852 58.200 -0.162 0.000 0.991 117 S CB -0.517 62.560 63.200 -0.204 0.000 0.823 117 S HN 0.417 nan 8.310 nan 0.000 0.469 118 L N -0.533 120.495 121.223 -0.326 0.000 2.079 118 L HA -0.083 4.331 4.340 0.124 0.000 0.210 118 L C 1.496 177.964 176.870 -0.670 0.000 1.081 118 L CA 1.391 55.903 54.840 -0.547 0.000 0.752 118 L CB -0.348 41.210 42.059 -0.834 0.000 0.896 118 L HN 0.382 nan 8.230 nan 0.000 0.433 119 F N -1.423 118.471 119.950 -0.092 0.000 2.695 119 F HA 0.068 4.669 4.527 0.125 0.000 0.303 119 F C 2.113 177.887 175.800 -0.043 0.000 1.091 119 F CA -0.156 57.807 58.000 -0.061 0.000 1.300 119 F CB -0.165 38.837 39.000 0.004 0.000 1.071 119 F HN 0.015 nan 8.300 nan 0.000 0.578 120 E N 0.315 120.544 120.200 0.048 0.000 2.097 120 E HA -0.187 4.238 4.350 0.124 0.000 0.196 120 E C 1.476 178.084 176.600 0.013 0.000 1.000 120 E CA 1.561 57.980 56.400 0.032 0.000 0.804 120 E CB -0.015 29.680 29.700 -0.009 0.000 0.740 120 E HN 0.150 nan 8.360 nan 0.000 0.454 121 S N -0.372 115.320 115.700 -0.014 0.000 2.614 121 S HA 0.356 4.901 4.470 0.124 0.000 0.230 121 S C 0.039 174.630 174.600 -0.015 0.000 0.952 121 S CA 0.251 58.441 58.200 -0.017 0.000 0.949 121 S CB 0.836 64.018 63.200 -0.030 0.000 0.786 121 S HN 0.577 nan 8.310 nan 0.000 0.478 122 G N 1.138 109.937 108.800 -0.001 0.000 2.434 122 G HA2 -0.064 3.970 3.960 0.124 0.000 0.671 122 G HA3 -0.064 3.970 3.960 0.124 0.000 0.671 122 G C -1.240 173.635 174.900 -0.041 0.000 1.280 122 G CA -1.070 44.019 45.100 -0.019 0.000 0.975 122 G HN 0.246 nan 8.290 nan 0.000 0.510 123 I N 1.526 121.964 120.570 -0.220 0.000 2.433 123 I HA 0.571 4.815 4.170 0.124 0.000 0.292 123 I C -0.112 175.552 176.117 -0.755 0.000 1.001 123 I CA -0.914 60.086 61.300 -0.500 0.000 1.119 123 I CB 2.181 39.548 38.000 -1.054 0.000 1.289 123 I HN 0.878 nan 8.210 nan 0.000 0.438 124 N N 2.668 121.014 118.700 -0.590 0.000 2.525 124 N HA 0.312 5.126 4.740 0.124 0.000 0.270 124 N C -0.329 175.025 175.510 -0.260 0.000 1.321 124 N CA -1.000 51.810 53.050 -0.400 0.000 0.797 124 N CB 0.629 39.097 38.487 -0.031 0.000 1.529 124 N HN 0.536 nan 8.380 nan 0.000 0.491 125 W N -0.106 121.261 121.300 0.112 0.000 2.338 125 W HA 0.081 4.815 4.660 0.124 0.000 0.304 125 W C 2.273 178.875 176.519 0.140 0.000 1.212 125 W CA 1.357 58.816 57.345 0.189 0.000 1.264 125 W CB -0.386 29.236 29.460 0.269 0.000 1.142 125 W HN 0.826 nan 8.180 nan 0.000 0.512 126 G N 0.307 109.312 108.800 0.342 0.000 2.442 126 G HA2 -0.248 3.787 3.960 0.124 0.000 0.219 126 G HA3 -0.248 3.787 3.960 0.124 0.000 0.219 126 G C 1.487 176.491 174.900 0.174 0.000 1.141 126 G CA 0.887 46.146 45.100 0.265 0.000 0.763 126 G HN 0.229 nan 8.290 nan 0.000 0.554 127 R N -0.342 120.182 120.500 0.040 0.000 2.119 127 R HA 0.093 4.508 4.340 0.124 0.000 0.222 127 R C 2.607 178.899 176.300 -0.012 0.000 1.088 127 R CA 0.615 56.597 56.100 -0.196 0.000 0.984 127 R CB -0.356 29.637 30.300 -0.512 0.000 0.884 127 R HN 0.272 nan 8.270 nan 0.000 0.447 128 V N 0.675 120.704 119.914 0.191 0.000 2.287 128 V HA -0.249 3.945 4.120 0.124 0.000 0.248 128 V C 2.283 178.547 176.094 0.284 0.000 1.053 128 V CA 1.781 64.271 62.300 0.317 0.000 1.027 128 V CB -0.359 31.623 31.823 0.264 0.000 0.646 128 V HN 0.125 nan 8.190 nan 0.000 0.447 129 V N 0.163 120.238 119.914 0.269 0.000 2.407 129 V HA -0.240 3.955 4.120 0.124 0.000 0.248 129 V C 2.678 178.850 176.094 0.130 0.000 1.055 129 V CA 1.883 64.297 62.300 0.190 0.000 1.049 129 V CB -1.121 30.859 31.823 0.261 0.000 0.662 129 V HN 0.566 nan 8.190 nan 0.000 0.455 130 A N -0.083 122.789 122.820 0.087 0.000 1.902 130 A HA -0.207 4.188 4.320 0.124 0.000 0.217 130 A C 2.170 179.816 177.584 0.103 0.000 1.181 130 A CA 2.139 54.184 52.037 0.013 0.000 0.623 130 A CB -0.559 18.057 19.000 -0.639 0.000 0.818 130 A HN 0.461 nan 8.150 nan 0.000 0.443 131 L N -0.015 121.239 121.223 0.051 0.000 2.017 131 L HA -0.121 4.293 4.340 0.124 0.000 0.208 131 L C 2.324 179.295 176.870 0.169 0.000 1.073 131 L CA 1.742 56.640 54.840 0.097 0.000 0.745 131 L CB -0.544 41.648 42.059 0.222 0.000 0.894 131 L HN 0.421 nan 8.230 nan 0.000 0.432 132 L N -0.539 120.759 121.223 0.125 0.000 2.013 132 L HA -0.196 4.219 4.340 0.124 0.000 0.212 132 L C 2.595 179.607 176.870 0.236 0.000 1.073 132 L CA 1.512 56.399 54.840 0.079 0.000 0.753 132 L CB -1.759 39.961 42.059 -0.565 0.000 0.890 132 L HN 0.492 nan 8.230 nan 0.000 0.432 133 G N -0.302 108.634 108.800 0.227 0.000 2.469 133 G HA2 -0.345 3.689 3.960 0.124 0.000 0.220 133 G HA3 -0.345 3.689 3.960 0.124 0.000 0.220 133 G C 1.466 176.612 174.900 0.410 0.000 1.136 133 G CA 0.841 46.256 45.100 0.525 0.000 0.759 133 G HN 0.302 nan 8.290 nan 0.000 0.562 134 F N 2.405 122.298 119.950 -0.096 0.000 2.113 134 F HA 0.091 4.688 4.527 0.117 0.000 0.297 134 F C 2.578 178.353 175.800 -0.041 0.000 1.103 134 F CA 1.357 58.985 58.000 -0.620 0.000 1.248 134 F CB -0.691 37.663 39.000 -1.078 0.000 0.999 134 F HN 0.112 nan 8.300 nan 0.000 0.475 135 G N -0.659 108.171 108.800 0.050 0.000 2.476 135 G HA2 -0.405 3.630 3.960 0.124 0.000 0.218 135 G HA3 -0.405 3.630 3.960 0.124 0.000 0.218 135 G C 1.670 176.771 174.900 0.336 0.000 1.164 135 G CA 1.218 46.435 45.100 0.195 0.000 0.768 135 G HN 0.518 nan 8.290 nan 0.000 0.560 136 Y N 1.505 122.034 120.300 0.380 0.000 2.053 136 Y HA -0.200 4.424 4.550 0.124 0.000 0.277 136 Y C 3.057 179.038 175.900 0.135 0.000 1.159 136 Y CA 2.377 60.630 58.100 0.255 0.000 1.125 136 Y CB -0.089 38.566 38.460 0.324 0.000 0.969 136 Y HN -0.002 nan 8.280 nan 0.000 0.492 137 R N 0.014 120.609 120.500 0.158 0.000 2.081 137 R HA -0.146 4.269 4.340 0.124 0.000 0.235 137 R C 2.264 178.524 176.300 -0.065 0.000 1.131 137 R CA 1.396 57.536 56.100 0.066 0.000 0.960 137 R CB -1.393 29.035 30.300 0.214 0.000 0.856 137 R HN 0.475 nan 8.270 nan 0.000 0.436 138 L N 0.861 121.940 121.223 -0.241 0.000 2.012 138 L HA -0.102 4.312 4.340 0.124 0.000 0.210 138 L C 2.207 179.087 176.870 0.017 0.000 1.073 138 L CA 2.258 56.989 54.840 -0.183 0.000 0.748 138 L CB -0.864 40.994 42.059 -0.336 0.000 0.891 138 L HN 0.145 nan 8.230 nan 0.000 0.431 139 A N -0.668 122.161 122.820 0.015 0.000 1.902 139 A HA -0.187 4.208 4.320 0.124 0.000 0.217 139 A C 2.229 179.820 177.584 0.012 0.000 1.181 139 A CA 1.936 54.007 52.037 0.057 0.000 0.623 139 A CB -1.053 17.974 19.000 0.046 0.000 0.818 139 A HN 0.483 nan 8.150 nan 0.000 0.443 140 L N -0.543 120.614 121.223 -0.110 0.000 2.056 140 L HA -0.119 4.296 4.340 0.124 0.000 0.207 140 L C 2.253 179.180 176.870 0.095 0.000 1.078 140 L CA 2.753 57.550 54.840 -0.072 0.000 0.749 140 L CB -1.369 40.564 42.059 -0.211 0.000 0.901 140 L HN 0.674 nan 8.230 nan 0.000 0.433 141 H N -0.645 118.429 119.070 0.007 0.000 2.267 141 H HA -0.158 4.470 4.556 0.121 0.000 0.297 141 H C 2.193 177.529 175.328 0.014 0.000 1.080 141 H CA 3.163 59.218 56.048 0.011 0.000 1.278 141 H CB -0.377 29.333 29.762 -0.087 0.000 1.365 141 H HN 0.210 nan 8.280 nan 0.000 0.489 142 V N -0.906 119.010 119.914 0.004 0.000 2.407 142 V HA -0.246 3.949 4.120 0.124 0.000 0.248 142 V C 2.289 178.349 176.094 -0.057 0.000 1.055 142 V CA 2.057 64.302 62.300 -0.093 0.000 1.049 142 V CB -1.517 30.249 31.823 -0.095 0.000 0.662 142 V HN 0.560 nan 8.190 nan 0.000 0.455 143 Y N 1.855 122.117 120.300 -0.063 0.000 2.145 143 Y HA -0.202 4.420 4.550 0.120 0.000 0.286 143 Y C 2.696 178.563 175.900 -0.056 0.000 1.145 143 Y CA 2.430 60.500 58.100 -0.051 0.000 1.148 143 Y CB -0.398 38.032 38.460 -0.050 0.000 0.981 143 Y HN 0.324 nan 8.280 nan 0.000 0.507 144 Q N -1.162 118.613 119.800 -0.042 0.000 2.226 144 Q HA -0.179 4.236 4.340 0.124 0.000 0.204 144 Q C 1.061 176.913 176.000 -0.246 0.000 0.975 144 Q CA 1.221 56.959 55.803 -0.110 0.000 0.866 144 Q CB -0.206 28.557 28.738 0.040 0.000 0.915 144 Q HN 0.688 nan 8.270 nan 0.000 0.440 145 H N -1.250 117.611 119.070 -0.348 0.000 2.519 145 H HA 0.173 4.804 4.556 0.126 0.000 0.289 145 H C 0.782 175.950 175.328 -0.267 0.000 1.040 145 H CA 0.373 56.236 56.048 -0.308 0.000 1.165 145 H CB 0.758 30.290 29.762 -0.383 0.000 1.462 145 H HN 0.453 nan 8.280 nan 0.000 0.555 146 G N 1.520 110.168 108.800 -0.253 0.000 2.143 146 G HA2 -0.269 3.765 3.960 0.124 0.000 0.249 146 G HA3 -0.269 3.765 3.960 0.124 0.000 0.249 146 G C 0.037 174.819 174.900 -0.197 0.000 0.981 146 G CA 0.014 44.960 45.100 -0.257 0.000 0.665 146 G HN 0.297 nan 8.290 nan 0.000 0.528 147 L N 3.130 124.249 121.223 -0.173 0.000 2.302 147 L HA 0.646 5.061 4.340 0.124 0.000 0.285 147 L C 1.070 177.934 176.870 -0.008 0.000 1.090 147 L CA 0.219 54.986 54.840 -0.122 0.000 0.866 147 L CB 0.257 42.178 42.059 -0.230 0.000 1.244 147 L HN 0.412 nan 8.230 nan 0.000 0.435 148 T N 0.703 115.273 114.554 0.028 0.000 2.874 148 T HA 0.577 5.001 4.350 0.124 0.000 0.281 148 T C 1.017 175.813 174.700 0.159 0.000 0.994 148 T CA -0.132 62.055 62.100 0.145 0.000 1.015 148 T CB 1.375 70.303 68.868 0.100 0.000 1.028 148 T HN 1.228 nan 8.240 nan 0.000 0.523 149 G N 0.215 109.109 108.800 0.157 0.000 2.160 149 G HA2 -0.258 3.777 3.960 0.124 0.000 0.251 149 G HA3 -0.258 3.777 3.960 0.124 0.000 0.251 149 G C 0.071 175.046 174.900 0.125 0.000 1.008 149 G CA 0.385 45.548 45.100 0.105 0.000 0.724 149 G HN 0.790 nan 8.290 nan 0.000 0.514 150 F N -0.680 119.261 119.950 -0.016 0.000 2.682 150 F HA 0.489 5.114 4.527 0.164 0.000 0.308 150 F C 2.038 177.781 175.800 -0.095 0.000 1.093 150 F CA 0.363 58.325 58.000 -0.063 0.000 1.244 150 F CB 0.169 39.146 39.000 -0.038 0.000 1.052 150 F HN 0.148 nan 8.300 nan 0.000 0.573 151 L N 0.540 121.756 121.223 -0.013 0.000 2.046 151 L HA 0.038 4.453 4.340 0.124 0.000 0.208 151 L C 2.404 179.194 176.870 -0.132 0.000 1.077 151 L CA 2.435 57.245 54.840 -0.052 0.000 0.747 151 L CB -1.371 40.666 42.059 -0.038 0.000 0.896 151 L HN 0.159 nan 8.230 nan 0.000 0.432 152 G N -1.502 107.199 108.800 -0.163 0.000 2.450 152 G HA2 -0.355 3.680 3.960 0.124 0.000 0.220 152 G HA3 -0.355 3.680 3.960 0.124 0.000 0.220 152 G C 1.509 176.192 174.900 -0.362 0.000 1.130 152 G CA 0.890 45.876 45.100 -0.189 0.000 0.760 152 G HN 0.462 nan 8.290 nan 0.000 0.557 153 Q N 0.188 119.606 119.800 -0.637 0.000 2.079 153 Q HA -0.020 4.395 4.340 0.124 0.000 0.200 153 Q C 2.651 177.885 176.000 -1.276 0.000 0.974 153 Q CA 1.336 56.508 55.803 -1.052 0.000 0.840 153 Q CB -0.472 27.264 28.738 -1.670 0.000 0.898 153 Q HN 0.277 nan 8.270 nan 0.000 0.430 154 V N -0.017 119.315 119.914 -0.969 0.000 2.427 154 V HA -0.252 3.942 4.120 0.124 0.000 0.248 154 V C 2.110 177.874 176.094 -0.549 0.000 1.051 154 V CA 2.101 63.981 62.300 -0.700 0.000 1.048 154 V CB -0.909 30.793 31.823 -0.203 0.000 0.666 154 V HN 0.437 nan 8.190 nan 0.000 0.456 155 T N -0.263 114.093 114.554 -0.330 0.000 2.708 155 T HA -0.210 4.215 4.350 0.124 0.000 0.266 155 T C 2.070 176.601 174.700 -0.281 0.000 1.037 155 T CA 1.550 63.498 62.100 -0.253 0.000 1.146 155 T CB -0.257 68.653 68.868 0.070 0.000 0.865 155 T HN 0.421 nan 8.240 nan 0.000 0.435 156 R N -0.021 120.317 120.500 -0.270 0.000 2.105 156 R HA -0.068 4.347 4.340 0.124 0.000 0.239 156 R C 2.250 178.514 176.300 -0.060 0.000 1.135 156 R CA 1.245 57.248 56.100 -0.162 0.000 0.967 156 R CB -0.439 29.753 30.300 -0.181 0.000 0.861 156 R HN 0.308 nan 8.270 nan 0.000 0.442 157 F N 0.427 120.165 119.950 -0.353 0.000 2.069 157 F HA -0.189 4.282 4.527 -0.093 0.000 0.298 157 F C 2.456 178.015 175.800 -0.402 0.000 1.113 157 F CA 0.795 58.465 58.000 -0.551 0.000 1.214 157 F CB -1.098 37.139 39.000 -1.272 0.000 0.978 157 F HN -0.219 nan 8.300 nan 0.000 0.474 158 V N -0.527 119.237 119.914 -0.249 0.000 2.270 158 V HA -0.257 3.937 4.120 0.124 0.000 0.245 158 V C 2.476 178.631 176.094 0.100 0.000 1.043 158 V CA 1.436 63.714 62.300 -0.037 0.000 1.014 158 V CB -0.963 30.601 31.823 -0.431 0.000 0.645 158 V HN 0.132 nan 8.190 nan 0.000 0.447 159 V N 0.380 120.309 119.914 0.026 0.000 2.287 159 V HA -0.319 3.875 4.120 0.124 0.000 0.248 159 V C 2.262 178.422 176.094 0.110 0.000 1.053 159 V CA 2.588 64.939 62.300 0.085 0.000 1.027 159 V CB -0.683 31.171 31.823 0.050 0.000 0.646 159 V HN 0.596 nan 8.190 nan 0.000 0.447 160 D N -1.077 119.409 120.400 0.144 0.000 2.123 160 D HA -0.147 4.567 4.640 0.124 0.000 0.200 160 D C 1.883 178.341 176.300 0.264 0.000 0.976 160 D CA 0.863 54.974 54.000 0.185 0.000 0.831 160 D CB -0.130 40.830 40.800 0.268 0.000 0.974 160 D HN 0.364 nan 8.370 nan 0.000 0.469 161 F N 0.590 120.655 119.950 0.191 0.000 2.095 161 F HA -0.146 4.442 4.527 0.102 0.000 0.298 161 F C 2.129 177.957 175.800 0.046 0.000 1.104 161 F CA 1.389 59.480 58.000 0.151 0.000 1.232 161 F CB -0.175 38.924 39.000 0.165 0.000 0.987 161 F HN -0.064 nan 8.300 nan 0.000 0.475 162 M N -0.585 119.147 119.600 0.221 0.000 2.213 162 M HA -0.169 4.385 4.480 0.124 0.000 0.263 162 M C 2.086 178.334 176.300 -0.086 0.000 1.062 162 M CA 1.305 56.626 55.300 0.035 0.000 1.105 162 M CB -0.534 32.139 32.600 0.122 0.000 1.385 162 M HN 0.372 nan 8.290 nan 0.000 0.417 163 L N -0.179 120.984 121.223 -0.101 0.000 2.007 163 L HA -0.140 4.274 4.340 0.124 0.000 0.205 163 L C 2.410 179.111 176.870 -0.281 0.000 1.073 163 L CA 1.981 56.686 54.840 -0.225 0.000 0.744 163 L CB -0.946 40.913 42.059 -0.334 0.000 0.898 163 L HN 0.257 nan 8.230 nan 0.000 0.435 164 H N -1.620 117.426 119.070 -0.041 0.000 2.495 164 H HA -0.004 4.614 4.556 0.104 0.000 0.287 164 H C 0.920 176.101 175.328 -0.244 0.000 1.033 164 H CA 1.221 57.214 56.048 -0.092 0.000 1.307 164 H CB -0.177 29.568 29.762 -0.029 0.000 1.401 164 H HN 0.539 nan 8.280 nan 0.000 0.555 165 H N -1.082 117.758 119.070 -0.383 0.000 2.505 165 H HA 0.198 4.825 4.556 0.120 0.000 0.289 165 H C 0.709 175.819 175.328 -0.364 0.000 1.052 165 H CA -0.177 55.569 56.048 -0.502 0.000 1.156 165 H CB -0.153 28.972 29.762 -1.061 0.000 1.507 165 H HN 0.206 nan 8.280 nan 0.000 0.548 166 C N -0.003 119.191 119.300 -0.176 0.000 4.358 166 C HA -0.203 4.332 4.460 0.124 0.000 0.287 166 C C 2.133 177.041 174.990 -0.138 0.000 1.414 166 C CA 0.376 59.316 59.018 -0.130 0.000 1.949 166 C CB -2.872 24.809 27.740 -0.098 0.000 1.274 166 C HN 0.643 nan 8.230 nan 0.000 0.793 167 I N 0.581 121.017 120.570 -0.225 0.000 2.286 167 I HA -0.142 4.103 4.170 0.124 0.000 0.245 167 I C 2.601 178.623 176.117 -0.159 0.000 1.104 167 I CA 1.746 62.887 61.300 -0.264 0.000 1.397 167 I CB -0.470 37.276 38.000 -0.424 0.000 1.072 167 I HN 0.497 nan 8.210 nan 0.000 0.417 168 A N 1.070 123.811 122.820 -0.132 0.000 1.908 168 A HA -0.253 4.141 4.320 0.124 0.000 0.218 168 A C 2.459 179.983 177.584 -0.101 0.000 1.181 168 A CA 1.913 53.881 52.037 -0.116 0.000 0.627 168 A CB -0.667 18.301 19.000 -0.054 0.000 0.818 168 A HN 0.358 nan 8.150 nan 0.000 0.445 169 R N -1.874 118.586 120.500 -0.067 0.000 2.073 169 R HA -0.208 4.207 4.340 0.124 0.000 0.234 169 R C 2.022 178.300 176.300 -0.036 0.000 1.134 169 R CA 1.836 57.906 56.100 -0.049 0.000 0.952 169 R CB -0.494 29.784 30.300 -0.037 0.000 0.850 169 R HN 0.691 nan 8.270 nan 0.000 0.433 170 W N 1.184 122.358 121.300 -0.211 0.000 2.317 170 W HA -0.220 4.514 4.660 0.124 0.000 0.318 170 W C 1.710 178.054 176.519 -0.293 0.000 1.227 170 W CA 1.986 59.189 57.345 -0.238 0.000 1.269 170 W CB -0.275 29.021 29.460 -0.274 0.000 1.155 170 W HN 0.084 nan 8.180 nan 0.000 0.484 171 I N 0.566 121.072 120.570 -0.106 0.000 2.208 171 I HA -0.341 3.904 4.170 0.124 0.000 0.245 171 I C 2.611 178.569 176.117 -0.265 0.000 1.097 171 I CA 1.509 62.608 61.300 -0.335 0.000 1.363 171 I CB -1.112 36.566 38.000 -0.537 0.000 1.051 171 I HN 0.126 nan 8.210 nan 0.000 0.413 172 A N 0.161 122.865 122.820 -0.194 0.000 1.902 172 A HA -0.259 4.135 4.320 0.124 0.000 0.217 172 A C 2.255 179.752 177.584 -0.145 0.000 1.181 172 A CA 1.591 53.554 52.037 -0.123 0.000 0.623 172 A CB -0.592 18.358 19.000 -0.083 0.000 0.818 172 A HN 0.487 nan 8.150 nan 0.000 0.443 173 Q N -0.973 118.697 119.800 -0.217 0.000 2.167 173 Q HA -0.073 4.342 4.340 0.124 0.000 0.202 173 Q C 1.678 177.506 176.000 -0.286 0.000 0.970 173 Q CA 0.815 56.474 55.803 -0.239 0.000 0.855 173 Q CB -0.066 28.502 28.738 -0.283 0.000 0.911 173 Q HN 0.397 nan 8.270 nan 0.000 0.438 174 R N -0.563 119.700 120.500 -0.395 0.000 2.323 174 R HA 0.053 4.468 4.340 0.124 0.000 0.198 174 R C 0.954 177.214 176.300 -0.067 0.000 0.988 174 R CA 0.835 56.765 56.100 -0.283 0.000 1.041 174 R CB 0.285 30.337 30.300 -0.414 0.000 0.926 174 R HN 0.444 nan 8.270 nan 0.000 0.476 175 G N -0.286 108.479 108.800 -0.058 0.000 2.148 175 G HA2 -0.143 3.892 3.960 0.124 0.000 0.203 175 G HA3 -0.143 3.892 3.960 0.124 0.000 0.203 175 G C 0.433 175.361 174.900 0.047 0.000 0.993 175 G CA 0.126 45.227 45.100 0.003 0.000 0.661 175 G HN 0.723 nan 8.290 nan 0.000 0.518 176 G N -2.182 106.645 108.800 0.045 0.000 2.712 176 G HA2 -0.058 3.977 3.960 0.124 0.000 0.683 176 G HA3 -0.058 3.977 3.960 0.124 0.000 0.683 176 G C 0.632 175.672 174.900 0.233 0.000 1.320 176 G CA 0.351 45.508 45.100 0.094 0.000 0.847 176 G HN 0.939 nan 8.290 nan 0.000 0.553 177 W N -0.499 120.942 121.300 0.234 0.000 2.331 177 W HA -0.011 4.718 4.660 0.116 0.000 0.291 177 W C 2.677 179.277 176.519 0.134 0.000 1.214 177 W CA 1.283 58.789 57.345 0.269 0.000 1.228 177 W CB -0.291 29.295 29.460 0.209 0.000 1.135 177 W HN 0.529 nan 8.180 nan 0.000 0.537 178 V N 0.910 121.015 119.914 0.318 0.000 2.568 178 V HA -0.303 3.891 4.120 0.124 0.000 0.253 178 V C 2.243 178.386 176.094 0.081 0.000 1.072 178 V CA 2.067 64.465 62.300 0.162 0.000 1.084 178 V CB -0.885 31.009 31.823 0.118 0.000 0.676 178 V HN 0.185 nan 8.190 nan 0.000 0.469 179 A N -0.218 122.657 122.820 0.091 0.000 2.032 179 A HA -0.162 4.232 4.320 0.124 0.000 0.221 179 A C 2.380 179.828 177.584 -0.227 0.000 1.165 179 A CA 2.082 54.120 52.037 0.003 0.000 0.645 179 A CB -0.785 18.294 19.000 0.132 0.000 0.807 179 A HN 0.807 nan 8.150 nan 0.000 0.453 180 A N -0.473 122.122 122.820 -0.375 0.000 2.015 180 A HA 0.031 4.425 4.320 0.124 0.000 0.219 180 A C 2.007 179.446 177.584 -0.240 0.000 1.163 180 A CA 1.180 52.879 52.037 -0.563 0.000 0.646 180 A CB -0.490 18.284 19.000 -0.377 0.000 0.806 180 A HN 0.490 nan 8.150 nan 0.000 0.448 181 L N -0.483 120.676 121.223 -0.107 0.000 2.265 181 L HA -0.188 4.227 4.340 0.124 0.000 0.215 181 L C 1.907 178.735 176.870 -0.070 0.000 1.117 181 L CA 1.057 55.860 54.840 -0.062 0.000 0.782 181 L CB -0.522 41.521 42.059 -0.026 0.000 0.914 181 L HN 0.384 nan 8.230 nan 0.000 0.441 182 N N -0.473 118.171 118.700 -0.094 0.000 2.396 182 N HA -0.005 4.810 4.740 0.124 0.000 0.180 182 N C 0.794 176.255 175.510 -0.083 0.000 1.028 182 N CA 0.409 53.412 53.050 -0.078 0.000 0.893 182 N CB -0.059 38.384 38.487 -0.074 0.000 0.967 182 N HN 0.166 nan 8.380 nan 0.000 0.440 183 L N 0.000 121.146 121.223 -0.128 0.000 2.949 183 L HA 0.000 4.415 4.340 0.124 0.000 0.249 183 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 183 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502