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 2vsw_1_A DATA FIRST_RESID 5 DATA SEQUENCE MIGTQIVTER LVALLESGTE KVLLIDSRPF VEYNTSHILE AININCSKLM DATA SEQUENCE KRRLQQDKVL ITELIQHSAK HKVDIDCSQK VVVYDQSSQD VASLSSDCFL DATA SEQUENCE TVLLGKLEKS FNSVHLLAGG FAEFSRCFPG LCEG 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.294 176.300 -0.011 0.000 1.140 5 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 5 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 6 I N 2.284 122.848 120.570 -0.011 0.000 2.260 6 I HA 0.294 4.512 4.170 0.079 0.000 0.237 6 I C 1.101 177.220 176.117 0.005 0.000 1.075 6 I CA 1.219 62.518 61.300 -0.001 0.000 1.376 6 I CB -0.174 37.827 38.000 0.001 0.000 1.107 6 I HN 0.941 nan 8.210 nan 0.000 0.420 7 G N 2.379 111.179 108.800 -0.000 0.000 3.391 7 G HA2 -0.078 3.930 3.960 0.079 0.000 0.683 7 G HA3 -0.078 3.930 3.960 0.079 0.000 0.683 7 G C -0.237 174.690 174.900 0.045 0.000 1.071 7 G CA -0.141 44.966 45.100 0.012 0.000 0.904 7 G HN 0.541 nan 8.290 nan 0.000 0.452 8 T N -0.510 114.092 114.554 0.080 0.000 2.887 8 T HA 0.863 5.261 4.350 0.079 0.000 0.292 8 T C -0.337 174.490 174.700 0.213 0.000 1.087 8 T CA -0.830 61.370 62.100 0.166 0.000 1.009 8 T CB 2.531 71.565 68.868 0.278 0.000 1.203 8 T HN 0.722 nan 8.240 nan 0.000 0.518 9 Q N -0.071 119.828 119.800 0.165 0.000 2.458 9 Q HA 0.803 5.190 4.340 0.079 0.000 0.282 9 Q C -1.279 174.730 176.000 0.016 0.000 1.106 9 Q CA -0.809 55.060 55.803 0.110 0.000 0.814 9 Q CB 2.772 31.552 28.738 0.071 0.000 1.425 9 Q HN 0.801 nan 8.270 nan 0.000 0.437 10 I N 0.839 121.418 120.570 0.015 0.000 2.619 10 I HA 0.589 4.807 4.170 0.079 0.000 0.292 10 I C -1.004 175.124 176.117 0.019 0.000 1.100 10 I CA -1.281 59.994 61.300 -0.042 0.000 1.043 10 I CB 1.501 39.453 38.000 -0.079 0.000 1.239 10 I HN 0.606 nan 8.210 nan 0.000 0.420 11 V N 3.064 122.990 119.914 0.020 0.000 2.904 11 V HA 0.410 4.578 4.120 0.079 0.000 0.305 11 V C 1.071 177.218 176.094 0.090 0.000 1.067 11 V CA 0.139 62.472 62.300 0.056 0.000 1.044 11 V CB 1.016 32.867 31.823 0.046 0.000 1.050 11 V HN 0.905 nan 8.190 nan 0.000 0.475 12 T N 1.461 116.102 114.554 0.146 0.000 2.624 12 T HA -0.216 4.181 4.350 0.079 0.000 0.268 12 T C 1.616 176.441 174.700 0.207 0.000 1.041 12 T CA 2.682 64.935 62.100 0.256 0.000 1.159 12 T CB -0.413 68.638 68.868 0.306 0.000 0.863 12 T HN 0.908 nan 8.240 nan 0.000 0.434 13 E N 0.225 120.536 120.200 0.186 0.000 2.097 13 E HA -0.172 4.225 4.350 0.079 0.000 0.196 13 E C 2.609 179.241 176.600 0.054 0.000 1.000 13 E CA 0.832 57.320 56.400 0.147 0.000 0.804 13 E CB -0.033 29.739 29.700 0.120 0.000 0.740 13 E HN 0.203 nan 8.360 nan 0.000 0.454 14 R N 0.310 120.834 120.500 0.040 0.000 2.119 14 R HA -0.051 4.337 4.340 0.079 0.000 0.222 14 R C 2.328 178.624 176.300 -0.008 0.000 1.088 14 R CA 0.404 56.506 56.100 0.005 0.000 0.984 14 R CB -0.820 29.473 30.300 -0.012 0.000 0.884 14 R HN 0.192 nan 8.270 nan 0.000 0.447 15 L N 0.644 121.873 121.223 0.010 0.000 2.046 15 L HA -0.093 4.295 4.340 0.079 0.000 0.208 15 L C 1.998 178.852 176.870 -0.027 0.000 1.077 15 L CA 1.542 56.381 54.840 -0.002 0.000 0.747 15 L CB -0.502 41.566 42.059 0.015 0.000 0.896 15 L HN -0.137 nan 8.230 nan 0.000 0.432 16 V N 0.200 120.079 119.914 -0.058 0.000 2.427 16 V HA -0.247 3.921 4.120 0.079 0.000 0.248 16 V C 2.830 178.860 176.094 -0.107 0.000 1.051 16 V CA 1.458 63.660 62.300 -0.165 0.000 1.048 16 V CB -1.388 30.143 31.823 -0.487 0.000 0.666 16 V HN 0.612 nan 8.190 nan 0.000 0.456 17 A N -0.121 122.661 122.820 -0.064 0.000 1.940 17 A HA -0.209 4.158 4.320 0.079 0.000 0.219 17 A C 2.164 179.731 177.584 -0.029 0.000 1.176 17 A CA 2.133 54.148 52.037 -0.036 0.000 0.631 17 A CB -0.519 18.470 19.000 -0.018 0.000 0.814 17 A HN 0.457 nan 8.150 nan 0.000 0.446 18 L N -0.462 120.744 121.223 -0.028 0.000 2.056 18 L HA -0.029 4.358 4.340 0.079 0.000 0.207 18 L C 2.273 179.132 176.870 -0.019 0.000 1.078 18 L CA 1.561 56.390 54.840 -0.019 0.000 0.749 18 L CB -0.463 41.586 42.059 -0.017 0.000 0.901 18 L HN 0.388 nan 8.230 nan 0.000 0.433 19 L N -0.753 120.453 121.223 -0.029 0.000 2.056 19 L HA -0.189 4.199 4.340 0.079 0.000 0.207 19 L C 2.395 179.251 176.870 -0.022 0.000 1.078 19 L CA 1.346 56.171 54.840 -0.025 0.000 0.749 19 L CB -0.501 41.539 42.059 -0.032 0.000 0.901 19 L HN 0.329 nan 8.230 nan 0.000 0.433 20 E N -0.261 119.920 120.200 -0.033 0.000 2.409 20 E HA -0.081 4.316 4.350 0.079 0.000 0.198 20 E C 0.685 177.277 176.600 -0.013 0.000 1.024 20 E CA 0.308 56.693 56.400 -0.025 0.000 0.861 20 E CB 0.184 29.864 29.700 -0.034 0.000 0.788 20 E HN 0.412 nan 8.360 nan 0.000 0.521 21 S N -1.360 114.334 115.700 -0.010 0.000 2.525 21 S HA 0.385 4.903 4.470 0.079 0.000 0.290 21 S C 0.757 175.357 174.600 0.000 0.000 1.152 21 S CA -0.571 57.626 58.200 -0.004 0.000 1.072 21 S CB 1.875 65.073 63.200 -0.004 0.000 1.027 21 S HN 0.046 nan 8.310 nan 0.000 0.500 22 G N 1.618 110.420 108.800 0.003 0.000 3.332 22 G HA2 0.211 4.219 3.960 0.079 0.000 0.242 22 G HA3 0.211 4.219 3.960 0.079 0.000 0.242 22 G C 0.615 175.519 174.900 0.007 0.000 1.276 22 G CA -0.028 45.076 45.100 0.006 0.000 0.988 22 G HN 0.745 nan 8.290 nan 0.000 0.517 23 T N 0.284 114.842 114.554 0.007 0.000 2.852 23 T HA 0.078 4.476 4.350 0.079 0.000 0.256 23 T C 0.708 175.416 174.700 0.013 0.000 1.038 23 T CA 0.720 62.826 62.100 0.009 0.000 1.141 23 T CB 0.217 69.089 68.868 0.007 0.000 0.869 23 T HN 0.229 nan 8.240 nan 0.000 0.439 24 E N 1.081 121.289 120.200 0.013 0.000 2.343 24 E HA 0.482 4.880 4.350 0.079 0.000 0.270 24 E C -1.008 175.602 176.600 0.017 0.000 0.895 24 E CA -0.838 55.573 56.400 0.018 0.000 0.767 24 E CB 2.250 31.963 29.700 0.022 0.000 1.248 24 E HN -0.050 nan 8.360 nan 0.000 0.440 25 K N 1.170 121.583 120.400 0.021 0.000 2.227 25 K HA 0.322 4.690 4.320 0.079 0.000 0.280 25 K C -1.188 175.419 176.600 0.012 0.000 1.041 25 K CA -0.426 55.873 56.287 0.019 0.000 0.905 25 K CB 0.745 33.261 32.500 0.026 0.000 1.068 25 K HN 0.221 nan 8.250 nan 0.000 0.470 26 V N 5.502 125.417 119.914 0.002 0.000 2.483 26 V HA 0.413 4.580 4.120 0.079 0.000 0.295 26 V C -0.749 175.325 176.094 -0.033 0.000 1.035 26 V CA -1.098 61.194 62.300 -0.015 0.000 0.896 26 V CB 1.338 33.154 31.823 -0.011 0.000 0.986 26 V HN 0.699 nan 8.190 nan 0.000 0.447 27 L N 5.807 126.982 121.223 -0.081 0.000 2.276 27 L HA 0.575 4.963 4.340 0.079 0.000 0.286 27 L C -0.766 176.045 176.870 -0.098 0.000 1.024 27 L CA -0.159 54.613 54.840 -0.114 0.000 0.826 27 L CB 1.029 42.945 42.059 -0.238 0.000 1.211 27 L HN 0.578 nan 8.230 nan 0.000 0.422 28 L N 6.600 127.800 121.223 -0.038 0.000 2.264 28 L HA 0.549 4.936 4.340 0.079 0.000 0.289 28 L C -0.637 176.236 176.870 0.004 0.000 1.044 28 L CA 0.218 55.067 54.840 0.016 0.000 0.807 28 L CB 0.954 43.049 42.059 0.060 0.000 1.192 28 L HN 0.521 nan 8.230 nan 0.000 0.425 29 I N 4.083 124.639 120.570 -0.024 0.000 2.418 29 I HA 0.286 4.503 4.170 0.079 0.000 0.287 29 I C -0.822 175.082 176.117 -0.355 0.000 1.008 29 I CA -0.640 60.573 61.300 -0.145 0.000 1.104 29 I CB 1.885 39.791 38.000 -0.156 0.000 1.264 29 I HN 0.453 nan 8.210 nan 0.000 0.438 30 D N 4.466 124.579 120.400 -0.478 0.000 2.373 30 D HA 0.171 4.858 4.640 0.079 0.000 0.227 30 D C 0.587 176.602 176.300 -0.477 0.000 1.091 30 D CA -0.216 53.278 54.000 -0.843 0.000 0.840 30 D CB 1.438 41.950 40.800 -0.481 0.000 1.060 30 D HN 0.522 nan 8.370 nan 0.000 0.502 31 S N 3.140 118.606 115.700 -0.389 0.000 2.583 31 S HA 0.251 4.768 4.470 0.079 0.000 0.239 31 S C 0.726 175.295 174.600 -0.051 0.000 0.966 31 S CA -0.578 57.563 58.200 -0.098 0.000 0.973 31 S CB 0.248 63.466 63.200 0.030 0.000 0.794 31 S HN 0.312 nan 8.310 nan 0.000 0.463 32 R N 1.348 121.777 120.500 -0.118 0.000 2.553 32 R HA 0.513 4.901 4.340 0.079 0.000 0.263 32 R C -2.842 173.426 176.300 -0.053 0.000 1.066 32 R CA -2.337 53.730 56.100 -0.055 0.000 1.135 32 R CB -0.268 30.015 30.300 -0.029 0.000 1.148 32 R HN 0.133 nan 8.270 nan 0.000 0.558 33 P HA -0.086 nan 4.420 nan 0.000 0.267 33 P C 0.186 177.487 177.300 0.002 0.000 1.200 33 P CA 0.228 63.319 63.100 -0.016 0.000 0.772 33 P CB 0.240 31.895 31.700 -0.075 0.000 0.855 34 F N 1.276 121.210 119.950 -0.026 0.000 2.216 34 F HA -0.162 4.412 4.527 0.078 0.000 0.300 34 F C 1.458 177.307 175.800 0.081 0.000 1.085 34 F CA 0.935 58.959 58.000 0.041 0.000 1.326 34 F CB -1.610 37.399 39.000 0.015 0.000 1.027 34 F HN -0.040 nan 8.300 nan 0.000 0.497 35 V N 1.214 120.630 119.914 -0.829 0.000 2.343 35 V HA -0.261 3.907 4.120 0.079 0.000 0.247 35 V C 2.397 178.369 176.094 -0.203 0.000 1.051 35 V CA 2.256 64.233 62.300 -0.539 0.000 1.036 35 V CB -0.875 30.613 31.823 -0.558 0.000 0.654 35 V HN 0.422 nan 8.190 nan 0.000 0.451 36 E N -0.630 119.480 120.200 -0.150 0.000 2.031 36 E HA -0.252 4.146 4.350 0.079 0.000 0.193 36 E C 2.154 178.726 176.600 -0.047 0.000 0.994 36 E CA 1.780 58.131 56.400 -0.080 0.000 0.800 36 E CB -0.358 29.306 29.700 -0.061 0.000 0.752 36 E HN 0.709 nan 8.360 nan 0.000 0.447 37 Y N 2.742 122.978 120.300 -0.106 0.000 2.053 37 Y HA -0.287 4.310 4.550 0.078 0.000 0.277 37 Y C 1.939 177.915 175.900 0.127 0.000 1.159 37 Y CA 1.954 60.023 58.100 -0.051 0.000 1.125 37 Y CB -0.418 37.974 38.460 -0.113 0.000 0.969 37 Y HN -0.029 nan 8.280 nan 0.000 0.492 38 N N -0.483 118.211 118.700 -0.010 0.000 2.205 38 N HA -0.163 4.624 4.740 0.079 0.000 0.186 38 N C 1.788 177.265 175.510 -0.055 0.000 1.015 38 N CA 1.827 54.846 53.050 -0.052 0.000 0.862 38 N CB -0.761 37.782 38.487 0.094 0.000 0.986 38 N HN 0.448 nan 8.380 nan 0.000 0.429 39 T N -0.600 113.923 114.554 -0.051 0.000 2.708 39 T HA -0.024 4.374 4.350 0.079 0.000 0.266 39 T C 0.850 175.517 174.700 -0.055 0.000 1.037 39 T CA 1.008 63.081 62.100 -0.045 0.000 1.146 39 T CB -0.032 68.813 68.868 -0.038 0.000 0.865 39 T HN 0.196 nan 8.240 nan 0.000 0.435 40 S N 0.259 115.904 115.700 -0.092 0.000 2.578 40 S HA 0.463 4.980 4.470 0.079 0.000 0.285 40 S C -1.831 172.601 174.600 -0.281 0.000 1.126 40 S CA -1.002 57.130 58.200 -0.114 0.000 0.878 40 S CB 0.840 64.115 63.200 0.125 0.000 1.091 40 S HN 0.616 nan 8.310 nan 0.000 0.450 41 H N 1.605 120.597 119.070 -0.130 0.000 2.948 41 H HA 0.524 5.127 4.556 0.078 0.000 0.315 41 H C -1.085 174.433 175.328 0.317 0.000 1.360 41 H CA -0.985 55.017 56.048 -0.077 0.000 1.125 41 H CB 0.408 30.159 29.762 -0.019 0.000 1.844 41 H HN 0.567 nan 8.280 nan 0.000 0.529 42 I N 2.307 123.165 120.570 0.479 0.000 2.588 42 I HA -0.030 4.188 4.170 0.079 0.000 0.283 42 I C 0.557 176.827 176.117 0.255 0.000 1.119 42 I CA -0.811 60.624 61.300 0.225 0.000 1.419 42 I CB 0.422 38.252 38.000 -0.284 0.000 1.394 42 I HN 0.312 nan 8.210 nan 0.000 0.562 43 L N 4.260 125.583 121.223 0.168 0.000 2.615 43 L HA 0.008 4.396 4.340 0.079 0.000 0.284 43 L C 0.635 177.610 176.870 0.176 0.000 1.237 43 L CA -0.004 54.925 54.840 0.148 0.000 0.905 43 L CB -0.756 41.363 42.059 0.100 0.000 1.149 43 L HN 0.739 nan 8.230 nan 0.000 0.499 44 E N -0.243 120.082 120.200 0.209 0.000 2.586 44 E HA -0.240 4.158 4.350 0.079 0.000 0.259 44 E C 0.001 176.705 176.600 0.173 0.000 1.107 44 E CA 0.637 57.138 56.400 0.169 0.000 0.754 44 E CB -1.208 28.552 29.700 0.099 0.000 1.335 44 E HN 1.002 nan 8.360 nan 0.000 0.411 45 A N 0.835 123.822 122.820 0.279 0.000 2.309 45 A HA 0.590 4.958 4.320 0.079 0.000 0.298 45 A C 0.245 177.890 177.584 0.103 0.000 1.165 45 A CA -0.386 51.788 52.037 0.229 0.000 0.821 45 A CB 0.596 19.840 19.000 0.406 0.000 1.102 45 A HN 0.270 nan 8.150 nan 0.000 0.500 46 I N 2.671 123.216 120.570 -0.042 0.000 2.342 46 I HA 0.089 4.307 4.170 0.079 0.000 0.291 46 I C 0.622 176.506 176.117 -0.388 0.000 1.010 46 I CA -0.122 61.073 61.300 -0.174 0.000 1.308 46 I CB 0.941 38.873 38.000 -0.114 0.000 1.400 46 I HN 0.758 nan 8.210 nan 0.000 0.488 47 N N 7.563 125.840 118.700 -0.705 0.000 2.411 47 N HA 0.285 5.073 4.740 0.079 0.000 0.259 47 N C -0.859 174.410 175.510 -0.401 0.000 1.103 47 N CA -0.337 52.212 53.050 -0.835 0.000 0.954 47 N CB 0.734 38.383 38.487 -1.396 0.000 1.085 47 N HN 0.496 nan 8.380 nan 0.000 0.485 48 I N 3.222 123.631 120.570 -0.268 0.000 2.359 48 I HA 0.053 4.270 4.170 0.079 0.000 0.284 48 I C 0.038 176.118 176.117 -0.062 0.000 1.018 48 I CA -0.820 60.414 61.300 -0.109 0.000 1.173 48 I CB 0.909 38.894 38.000 -0.026 0.000 1.326 48 I HN 0.575 nan 8.210 nan 0.000 0.462 49 N N 4.810 123.449 118.700 -0.102 0.000 2.301 49 N HA -0.154 4.634 4.740 0.079 0.000 0.267 49 N C 0.420 175.709 175.510 -0.367 0.000 1.304 49 N CA 0.479 53.434 53.050 -0.158 0.000 0.851 49 N CB 0.516 38.916 38.487 -0.145 0.000 1.070 49 N HN 0.627 nan 8.380 nan 0.000 0.483 50 C N 3.820 122.850 119.300 -0.450 0.000 2.389 50 C HA 0.247 4.754 4.460 0.079 0.000 0.416 50 C C 0.924 175.371 174.990 -0.906 0.000 1.304 50 C CA -0.323 58.138 59.018 -0.930 0.000 1.675 50 C CB -2.647 24.872 27.740 -0.369 0.000 1.989 50 C HN 0.638 nan 8.230 nan 0.000 0.591 51 S N 0.343 115.577 115.700 -0.776 0.000 2.565 51 S HA 0.155 4.673 4.470 0.079 0.000 0.274 51 S C 1.423 175.840 174.600 -0.305 0.000 1.309 51 S CA -0.076 57.892 58.200 -0.387 0.000 1.043 51 S CB 1.088 64.156 63.200 -0.220 0.000 0.939 51 S HN 0.684 nan 8.310 nan 0.000 0.504 52 K N 3.695 124.006 120.400 -0.149 0.000 2.148 52 K HA 0.005 4.373 4.320 0.079 0.000 0.204 52 K C 1.830 178.422 176.600 -0.013 0.000 1.050 52 K CA 1.167 57.425 56.287 -0.050 0.000 0.942 52 K CB -0.807 31.676 32.500 -0.028 0.000 0.724 52 K HN 0.701 nan 8.250 nan 0.000 0.446 53 L N 0.207 121.410 121.223 -0.034 0.000 2.027 53 L HA 0.131 4.519 4.340 0.079 0.000 0.206 53 L C 2.621 179.497 176.870 0.011 0.000 1.074 53 L CA 2.070 56.903 54.840 -0.012 0.000 0.745 53 L CB -0.646 41.398 42.059 -0.025 0.000 0.898 53 L HN 0.304 nan 8.230 nan 0.000 0.433 54 M N -0.557 119.042 119.600 -0.001 0.000 2.213 54 M HA -0.204 4.324 4.480 0.079 0.000 0.263 54 M C 2.207 178.616 176.300 0.181 0.000 1.062 54 M CA 1.613 56.951 55.300 0.064 0.000 1.105 54 M CB -0.405 32.219 32.600 0.040 0.000 1.385 54 M HN 0.109 nan 8.290 nan 0.000 0.417 55 K N -0.657 119.887 120.400 0.240 0.000 2.057 55 K HA -0.247 4.121 4.320 0.079 0.000 0.207 55 K C 2.177 178.858 176.600 0.134 0.000 1.049 55 K CA 1.668 58.143 56.287 0.313 0.000 0.931 55 K CB -0.162 32.560 32.500 0.370 0.000 0.714 55 K HN 0.218 nan 8.250 nan 0.000 0.440 56 R N 1.239 121.791 120.500 0.087 0.000 2.081 56 R HA -0.068 4.320 4.340 0.079 0.000 0.235 56 R C 1.997 178.319 176.300 0.038 0.000 1.131 56 R CA 1.682 57.811 56.100 0.049 0.000 0.960 56 R CB -0.235 30.084 30.300 0.032 0.000 0.856 56 R HN 0.216 nan 8.270 nan 0.000 0.436 57 R N -0.216 120.309 120.500 0.041 0.000 2.115 57 R HA 0.030 4.417 4.340 0.079 0.000 0.226 57 R C 2.352 178.668 176.300 0.027 0.000 1.100 57 R CA 1.364 57.481 56.100 0.028 0.000 0.980 57 R CB -0.380 29.934 30.300 0.024 0.000 0.875 57 R HN 0.218 nan 8.270 nan 0.000 0.445 58 L N 1.278 122.525 121.223 0.041 0.000 2.056 58 L HA -0.211 4.177 4.340 0.079 0.000 0.207 58 L C 2.721 179.593 176.870 0.004 0.000 1.078 58 L CA 1.446 56.298 54.840 0.021 0.000 0.749 58 L CB -0.413 41.656 42.059 0.018 0.000 0.901 58 L HN 0.299 nan 8.230 nan 0.000 0.433 59 Q N -1.322 118.485 119.800 0.010 0.000 2.311 59 Q HA -0.165 4.223 4.340 0.079 0.000 0.203 59 Q C 1.699 177.700 176.000 0.002 0.000 0.954 59 Q CA 0.628 56.432 55.803 0.001 0.000 0.885 59 Q CB -0.208 28.533 28.738 0.005 0.000 0.963 59 Q HN 0.414 nan 8.270 nan 0.000 0.471 60 Q N 0.950 120.754 119.800 0.007 0.000 2.472 60 Q HA -0.045 4.343 4.340 0.079 0.000 0.208 60 Q C -0.244 175.756 176.000 -0.001 0.000 0.958 60 Q CA 0.608 56.413 55.803 0.003 0.000 0.932 60 Q CB 0.082 28.823 28.738 0.006 0.000 1.007 60 Q HN 0.423 nan 8.270 nan 0.000 0.508 61 D N -0.232 120.167 120.400 -0.002 0.000 2.911 61 D HA -0.163 4.525 4.640 0.079 0.000 0.227 61 D C 0.499 176.796 176.300 -0.005 0.000 1.164 61 D CA 0.573 54.569 54.000 -0.006 0.000 0.782 61 D CB -0.323 40.471 40.800 -0.010 0.000 1.094 61 D HN 0.198 nan 8.370 nan 0.000 0.425 62 K N -0.559 119.841 120.400 -0.001 0.000 2.393 62 K HA 0.175 4.543 4.320 0.079 0.000 0.193 62 K C 0.632 177.231 176.600 -0.001 0.000 1.026 62 K CA 0.320 56.606 56.287 -0.002 0.000 1.064 62 K CB 1.139 33.639 32.500 0.000 0.000 0.833 62 K HN 0.135 nan 8.250 nan 0.000 0.521 63 V N 1.927 121.843 119.914 0.002 0.000 2.709 63 V HA 0.372 4.540 4.120 0.079 0.000 0.308 63 V C -0.275 175.820 176.094 0.001 0.000 1.062 63 V CA -0.933 61.369 62.300 0.003 0.000 0.901 63 V CB 2.579 34.410 31.823 0.013 0.000 1.003 63 V HN -0.039 nan 8.190 nan 0.000 0.425 64 L N 3.800 125.021 121.223 -0.003 0.000 2.325 64 L HA 0.414 4.802 4.340 0.079 0.000 0.279 64 L C 1.295 178.168 176.870 0.005 0.000 1.054 64 L CA -0.509 54.327 54.840 -0.006 0.000 0.804 64 L CB 1.553 43.602 42.059 -0.016 0.000 1.200 64 L HN 0.627 nan 8.230 nan 0.000 0.436 65 I N 2.126 122.702 120.570 0.009 0.000 2.264 65 I HA -0.272 3.945 4.170 0.079 0.000 0.248 65 I C 2.407 178.562 176.117 0.063 0.000 1.111 65 I CA 2.311 63.632 61.300 0.034 0.000 1.382 65 I CB -0.194 37.835 38.000 0.048 0.000 1.060 65 I HN 0.884 nan 8.210 nan 0.000 0.418 66 T N -2.363 112.220 114.554 0.049 0.000 2.833 66 T HA -0.216 4.182 4.350 0.079 0.000 0.269 66 T C 1.841 176.561 174.700 0.034 0.000 1.054 66 T CA 1.478 63.611 62.100 0.056 0.000 1.135 66 T CB -0.560 68.299 68.868 -0.015 0.000 0.869 66 T HN 0.580 nan 8.240 nan 0.000 0.466 67 E N 0.254 120.463 120.200 0.015 0.000 2.072 67 E HA -0.052 4.345 4.350 0.079 0.000 0.190 67 E C 2.081 178.685 176.600 0.008 0.000 0.982 67 E CA 0.544 56.948 56.400 0.007 0.000 0.803 67 E CB -0.135 29.564 29.700 -0.001 0.000 0.755 67 E HN 0.364 nan 8.360 nan 0.000 0.453 68 L N 1.157 122.388 121.223 0.013 0.000 2.056 68 L HA -0.102 4.286 4.340 0.079 0.000 0.207 68 L C 2.107 178.976 176.870 -0.001 0.000 1.078 68 L CA 1.395 56.240 54.840 0.008 0.000 0.749 68 L CB -0.400 41.672 42.059 0.022 0.000 0.901 68 L HN 0.234 nan 8.230 nan 0.000 0.433 69 I N -0.837 119.740 120.570 0.013 0.000 2.151 69 I HA -0.362 3.856 4.170 0.079 0.000 0.243 69 I C 2.524 178.639 176.117 -0.004 0.000 1.080 69 I CA 1.683 62.985 61.300 0.004 0.000 1.339 69 I CB -0.202 37.825 38.000 0.045 0.000 1.039 69 I HN 0.387 nan 8.210 nan 0.000 0.409 70 Q N 0.052 119.859 119.800 0.010 0.000 2.172 70 Q HA -0.210 4.177 4.340 0.079 0.000 0.200 70 Q C 2.318 178.313 176.000 -0.008 0.000 0.964 70 Q CA 2.098 57.905 55.803 0.005 0.000 0.855 70 Q CB -0.460 28.285 28.738 0.012 0.000 0.918 70 Q HN 0.723 nan 8.270 nan 0.000 0.444 71 H N -1.808 117.254 119.070 -0.013 0.000 2.462 71 H HA 0.175 4.778 4.556 0.079 0.000 0.292 71 H C 2.005 177.311 175.328 -0.037 0.000 1.049 71 H CA 1.303 57.337 56.048 -0.023 0.000 1.334 71 H CB -0.266 29.483 29.762 -0.023 0.000 1.404 71 H HN 0.342 nan 8.280 nan 0.000 0.544 72 S N -0.364 115.308 115.700 -0.046 0.000 2.558 72 S HA 0.438 4.956 4.470 0.079 0.000 0.217 72 S C 1.365 175.919 174.600 -0.075 0.000 0.975 72 S CA 0.315 58.468 58.200 -0.077 0.000 0.912 72 S CB 0.046 63.185 63.200 -0.100 0.000 0.776 72 S HN 0.953 nan 8.310 nan 0.000 0.526 73 A N 1.558 124.352 122.820 -0.043 0.000 2.289 73 A HA 0.388 4.756 4.320 0.079 0.000 0.298 73 A C 1.174 178.754 177.584 -0.007 0.000 1.208 73 A CA -0.636 51.386 52.037 -0.025 0.000 0.845 73 A CB 0.507 19.500 19.000 -0.010 0.000 1.125 73 A HN 0.147 nan 8.150 nan 0.000 0.517 74 K N 1.163 121.569 120.400 0.010 0.000 2.025 74 K HA -0.031 4.337 4.320 0.079 0.000 0.207 74 K C 1.461 178.075 176.600 0.023 0.000 1.049 74 K CA 1.809 58.110 56.287 0.024 0.000 0.933 74 K CB -1.475 31.054 32.500 0.049 0.000 0.714 74 K HN 1.060 nan 8.250 nan 0.000 0.438 75 H N 0.176 119.263 119.070 0.028 0.000 2.660 75 H HA 0.609 5.213 4.556 0.079 0.000 0.374 75 H C 0.749 176.087 175.328 0.017 0.000 1.291 75 H CA 0.093 56.157 56.048 0.026 0.000 1.437 75 H CB -0.077 29.703 29.762 0.032 0.000 1.509 75 H HN 0.446 nan 8.280 nan 0.000 0.614 76 K N 1.040 121.451 120.400 0.017 0.000 2.250 76 K HA 0.654 5.022 4.320 0.079 0.000 0.285 76 K C 0.274 176.885 176.600 0.018 0.000 1.097 76 K CA 0.175 56.471 56.287 0.015 0.000 0.913 76 K CB -0.469 32.039 32.500 0.014 0.000 1.179 76 K HN 1.579 nan 8.250 nan 0.000 0.462 77 V N 1.495 121.420 119.914 0.018 0.000 2.715 77 V HA 0.368 4.535 4.120 0.079 0.000 0.299 77 V C 0.223 176.337 176.094 0.034 0.000 1.054 77 V CA -0.305 62.010 62.300 0.024 0.000 1.077 77 V CB 1.052 32.887 31.823 0.020 0.000 0.972 77 V HN 0.872 nan 8.190 nan 0.000 0.484 78 D N 4.314 124.738 120.400 0.040 0.000 2.316 78 D HA 0.446 5.134 4.640 0.079 0.000 0.245 78 D C -0.107 176.246 176.300 0.089 0.000 1.171 78 D CA -0.104 53.928 54.000 0.052 0.000 0.856 78 D CB 0.774 41.602 40.800 0.047 0.000 1.090 78 D HN 0.692 nan 8.370 nan 0.000 0.476 79 I N 0.838 121.464 120.570 0.093 0.000 2.315 79 I HA 0.642 4.859 4.170 0.079 0.000 0.291 79 I C -0.907 175.272 176.117 0.103 0.000 1.006 79 I CA -0.618 60.771 61.300 0.147 0.000 1.265 79 I CB 1.481 39.541 38.000 0.100 0.000 1.387 79 I HN 0.105 nan 8.210 nan 0.000 0.475 80 D N 5.188 125.695 120.400 0.177 0.000 2.688 80 D HA 0.142 4.829 4.640 0.079 0.000 0.210 80 D C 0.386 176.775 176.300 0.149 0.000 1.333 80 D CA -0.736 53.322 54.000 0.097 0.000 0.920 80 D CB 1.621 42.477 40.800 0.093 0.000 1.554 80 D HN 0.811 nan 8.370 nan 0.000 0.579 81 C N 2.394 121.670 119.300 -0.040 0.000 2.485 81 C HA 0.107 4.614 4.460 0.079 0.000 0.283 81 C C 1.812 176.878 174.990 0.127 0.000 1.478 81 C CA 0.651 59.617 59.018 -0.087 0.000 1.741 81 C CB -1.810 25.802 27.740 -0.212 0.000 1.675 81 C HN 0.494 nan 8.230 nan 0.000 0.573 82 S N -1.149 114.627 115.700 0.127 0.000 2.524 82 S HA 0.098 4.615 4.470 0.079 0.000 0.216 82 S C 0.611 175.288 174.600 0.129 0.000 0.987 82 S CA -0.088 58.177 58.200 0.108 0.000 0.909 82 S CB -0.551 62.688 63.200 0.064 0.000 0.781 82 S HN 0.812 nan 8.310 nan 0.000 0.521 83 Q N 2.245 122.155 119.800 0.182 0.000 2.300 83 Q HA 0.151 4.539 4.340 0.079 0.000 0.280 83 Q C -0.485 175.547 176.000 0.053 0.000 1.033 83 Q CA 0.100 55.966 55.803 0.106 0.000 0.903 83 Q CB 0.510 29.301 28.738 0.088 0.000 1.195 83 Q HN 0.184 nan 8.270 nan 0.000 0.386 84 K N 2.478 122.893 120.400 0.025 0.000 2.378 84 K HA 0.148 4.516 4.320 0.079 0.000 0.288 84 K C -0.749 175.815 176.600 -0.059 0.000 1.057 84 K CA -0.085 56.214 56.287 0.021 0.000 0.971 84 K CB 0.442 32.976 32.500 0.056 0.000 0.975 84 K HN 0.303 nan 8.250 nan 0.000 0.475 85 V N 3.935 123.773 119.914 -0.126 0.000 2.370 85 V HA 0.223 4.391 4.120 0.079 0.000 0.283 85 V C 0.057 176.098 176.094 -0.089 0.000 1.023 85 V CA -0.973 61.192 62.300 -0.225 0.000 0.857 85 V CB 1.611 33.137 31.823 -0.496 0.000 0.985 85 V HN 0.361 nan 8.190 nan 0.000 0.443 86 V N 6.104 125.993 119.914 -0.042 0.000 2.384 86 V HA 0.495 4.662 4.120 0.079 0.000 0.287 86 V C -0.039 176.083 176.094 0.047 0.000 1.020 86 V CA -0.490 61.831 62.300 0.036 0.000 0.850 86 V CB 1.800 33.655 31.823 0.053 0.000 0.987 86 V HN 0.635 nan 8.190 nan 0.000 0.436 87 V N 5.609 125.555 119.914 0.053 0.000 2.732 87 V HA 0.690 4.858 4.120 0.079 0.000 0.310 87 V C -0.723 175.467 176.094 0.161 0.000 1.053 87 V CA -0.734 61.586 62.300 0.034 0.000 0.957 87 V CB 1.614 33.414 31.823 -0.037 0.000 1.018 87 V HN 0.915 nan 8.190 nan 0.000 0.452 88 Y N 0.676 120.988 120.300 0.020 0.000 2.552 88 Y HA 0.803 5.396 4.550 0.071 0.000 0.337 88 Y C -0.903 175.045 175.900 0.079 0.000 1.094 88 Y CA -1.199 56.936 58.100 0.058 0.000 1.028 88 Y CB 1.461 39.966 38.460 0.074 0.000 1.321 88 Y HN 0.670 nan 8.280 nan 0.000 0.456 89 D N 1.065 121.595 120.400 0.216 0.000 2.636 89 D HA 0.218 4.906 4.640 0.079 0.000 0.236 89 D C 0.769 177.252 176.300 0.304 0.000 1.176 89 D CA -0.237 53.862 54.000 0.165 0.000 1.081 89 D CB 0.228 41.097 40.800 0.115 0.000 1.213 89 D HN 0.563 nan 8.370 nan 0.000 0.633 90 Q N -0.509 119.423 119.800 0.221 0.000 2.096 90 Q HA 0.037 4.425 4.340 0.079 0.000 0.197 90 Q C 0.680 176.816 176.000 0.226 0.000 0.964 90 Q CA 2.322 58.275 55.803 0.250 0.000 0.838 90 Q CB 0.045 28.886 28.738 0.172 0.000 0.906 90 Q HN 0.521 nan 8.270 nan 0.000 0.444 91 S N -2.263 113.537 115.700 0.167 0.000 2.885 91 S HA 0.322 4.839 4.470 0.079 0.000 0.238 91 S C -0.652 174.011 174.600 0.104 0.000 0.766 91 S CA -0.562 57.715 58.200 0.129 0.000 1.089 91 S CB -0.295 62.967 63.200 0.103 0.000 1.396 91 S HN 0.042 nan 8.310 nan 0.000 0.509 92 S N 2.793 118.561 115.700 0.112 0.000 2.505 92 S HA 0.267 4.785 4.470 0.079 0.000 0.276 92 S C 0.993 175.643 174.600 0.084 0.000 1.274 92 S CA -0.512 57.742 58.200 0.089 0.000 1.053 92 S CB 1.063 64.316 63.200 0.087 0.000 0.919 92 S HN 0.382 nan 8.310 nan 0.000 0.490 93 Q N 1.938 121.778 119.800 0.066 0.000 2.096 93 Q HA 0.057 4.444 4.340 0.079 0.000 0.197 93 Q C 0.116 176.150 176.000 0.057 0.000 0.964 93 Q CA 1.170 57.008 55.803 0.058 0.000 0.838 93 Q CB -0.123 28.642 28.738 0.045 0.000 0.906 93 Q HN 0.923 nan 8.270 nan 0.000 0.444 94 D N -3.643 116.788 120.400 0.053 0.000 2.639 94 D HA 0.173 4.861 4.640 0.079 0.000 0.271 94 D C 0.493 176.821 176.300 0.046 0.000 1.254 94 D CA -0.607 53.423 54.000 0.050 0.000 0.810 94 D CB 0.641 41.466 40.800 0.042 0.000 1.351 94 D HN -0.265 nan 8.370 nan 0.000 0.427 95 V N 0.202 120.142 119.914 0.043 0.000 2.490 95 V HA -0.136 4.031 4.120 0.079 0.000 0.250 95 V C 2.415 178.525 176.094 0.027 0.000 1.061 95 V CA 2.339 64.659 62.300 0.033 0.000 1.064 95 V CB -1.075 30.765 31.823 0.029 0.000 0.670 95 V HN 0.786 nan 8.190 nan 0.000 0.461 96 A N 0.676 123.512 122.820 0.028 0.000 2.067 96 A HA -0.131 4.237 4.320 0.079 0.000 0.219 96 A C 2.298 179.897 177.584 0.024 0.000 1.158 96 A CA 1.645 53.696 52.037 0.023 0.000 0.661 96 A CB -0.498 18.515 19.000 0.022 0.000 0.801 96 A HN 0.686 nan 8.150 nan 0.000 0.452 97 S N -0.842 114.875 115.700 0.028 0.000 2.671 97 S HA 0.397 4.914 4.470 0.079 0.000 0.220 97 S C 0.319 174.937 174.600 0.031 0.000 0.951 97 S CA -0.374 57.844 58.200 0.029 0.000 0.932 97 S CB -0.583 62.637 63.200 0.033 0.000 0.777 97 S HN 0.349 nan 8.310 nan 0.000 0.508 98 L N 2.140 123.380 121.223 0.029 0.000 2.360 98 L HA 0.514 4.901 4.340 0.079 0.000 0.271 98 L C 0.653 177.537 176.870 0.024 0.000 1.057 98 L CA -0.798 54.059 54.840 0.029 0.000 0.803 98 L CB 1.604 43.679 42.059 0.026 0.000 1.207 98 L HN 0.284 nan 8.230 nan 0.000 0.445 99 S N -0.413 115.303 115.700 0.026 0.000 2.565 99 S HA 0.092 4.610 4.470 0.079 0.000 0.274 99 S C 1.069 175.680 174.600 0.018 0.000 1.309 99 S CA -0.222 57.992 58.200 0.022 0.000 1.043 99 S CB 1.458 64.674 63.200 0.026 0.000 0.939 99 S HN 0.695 nan 8.310 nan 0.000 0.504 100 S N 1.324 117.032 115.700 0.014 0.000 2.465 100 S HA -0.121 4.396 4.470 0.079 0.000 0.241 100 S C 0.748 175.352 174.600 0.007 0.000 1.000 100 S CA 1.345 59.550 58.200 0.008 0.000 0.964 100 S CB -0.481 62.723 63.200 0.007 0.000 0.763 100 S HN 0.880 nan 8.310 nan 0.000 0.512 101 D N 0.316 120.725 120.400 0.015 0.000 2.500 101 D HA 0.181 4.869 4.640 0.079 0.000 0.217 101 D C 0.823 177.145 176.300 0.036 0.000 1.159 101 D CA -0.182 53.830 54.000 0.020 0.000 0.828 101 D CB 0.492 41.305 40.800 0.021 0.000 1.039 101 D HN 0.631 nan 8.370 nan 0.000 0.512 102 C N -1.311 118.014 119.300 0.041 0.000 2.633 102 C HA 0.341 4.849 4.460 0.079 0.000 0.345 102 C C 2.049 177.097 174.990 0.098 0.000 1.384 102 C CA -0.900 58.164 59.018 0.077 0.000 2.418 102 C CB -0.473 27.311 27.740 0.074 0.000 2.425 102 C HN 0.269 nan 8.230 nan 0.000 0.705 103 F N 0.917 120.864 119.950 -0.004 0.000 2.084 103 F HA -0.007 4.571 4.527 0.084 0.000 0.296 103 F C 1.991 177.783 175.800 -0.014 0.000 1.111 103 F CA 2.011 60.005 58.000 -0.011 0.000 1.224 103 F CB -0.552 38.439 39.000 -0.015 0.000 0.991 103 F HN 0.579 nan 8.300 nan 0.000 0.471 104 L N 0.460 121.674 121.223 -0.015 0.000 2.043 104 L HA -0.221 4.166 4.340 0.079 0.000 0.212 104 L C 2.250 179.024 176.870 -0.160 0.000 1.075 104 L CA 2.612 57.381 54.840 -0.119 0.000 0.752 104 L CB -1.540 40.534 42.059 0.026 0.000 0.891 104 L HN 0.261 nan 8.230 nan 0.000 0.432 105 T N -1.115 113.387 114.554 -0.088 0.000 2.708 105 T HA -0.163 4.235 4.350 0.079 0.000 0.266 105 T C 1.979 176.611 174.700 -0.114 0.000 1.037 105 T CA 1.677 63.733 62.100 -0.073 0.000 1.146 105 T CB -0.342 68.508 68.868 -0.029 0.000 0.865 105 T HN 0.223 nan 8.240 nan 0.000 0.435 106 V N 1.426 121.249 119.914 -0.151 0.000 2.343 106 V HA -0.125 4.043 4.120 0.079 0.000 0.247 106 V C 2.397 178.339 176.094 -0.252 0.000 1.051 106 V CA 1.361 63.557 62.300 -0.174 0.000 1.036 106 V CB -0.635 31.091 31.823 -0.162 0.000 0.654 106 V HN 0.334 nan 8.190 nan 0.000 0.451 107 L N -0.481 120.483 121.223 -0.430 0.000 2.046 107 L HA -0.150 4.238 4.340 0.079 0.000 0.208 107 L C 2.189 178.932 176.870 -0.211 0.000 1.077 107 L CA 1.870 56.458 54.840 -0.419 0.000 0.747 107 L CB -0.468 41.228 42.059 -0.606 0.000 0.896 107 L HN 0.205 nan 8.230 nan 0.000 0.432 108 L N -0.970 120.153 121.223 -0.167 0.000 2.083 108 L HA -0.127 4.261 4.340 0.079 0.000 0.209 108 L C 2.505 179.332 176.870 -0.072 0.000 1.083 108 L CA 1.240 56.020 54.840 -0.099 0.000 0.752 108 L CB -1.338 40.676 42.059 -0.074 0.000 0.899 108 L HN 0.453 nan 8.230 nan 0.000 0.433 109 G N -0.128 108.627 108.800 -0.076 0.000 2.433 109 G HA2 -0.230 3.777 3.960 0.079 0.000 0.216 109 G HA3 -0.230 3.777 3.960 0.079 0.000 0.216 109 G C 1.650 176.525 174.900 -0.043 0.000 1.186 109 G CA 0.441 45.509 45.100 -0.053 0.000 0.779 109 G HN 0.128 nan 8.290 nan 0.000 0.543 110 K N 0.346 120.712 120.400 -0.055 0.000 2.103 110 K HA 0.049 4.417 4.320 0.079 0.000 0.207 110 K C 2.527 179.132 176.600 0.009 0.000 1.048 110 K CA 0.624 56.890 56.287 -0.034 0.000 0.930 110 K CB -0.705 31.766 32.500 -0.049 0.000 0.716 110 K HN 0.361 nan 8.250 nan 0.000 0.444 111 L N 0.757 121.994 121.223 0.023 0.000 2.072 111 L HA -0.117 4.271 4.340 0.079 0.000 0.205 111 L C 2.248 179.206 176.870 0.147 0.000 1.079 111 L CA 1.066 55.986 54.840 0.134 0.000 0.752 111 L CB -0.267 41.816 42.059 0.040 0.000 0.906 111 L HN 0.224 nan 8.230 nan 0.000 0.436 112 E N -0.115 120.109 120.200 0.039 0.000 2.338 112 E HA -0.189 4.209 4.350 0.079 0.000 0.197 112 E C 1.963 178.569 176.600 0.011 0.000 1.007 112 E CA 0.683 57.093 56.400 0.017 0.000 0.849 112 E CB 0.190 29.877 29.700 -0.022 0.000 0.774 112 E HN 0.384 nan 8.360 nan 0.000 0.506 113 K N -0.357 120.042 120.400 -0.001 0.000 2.243 113 K HA 0.062 4.430 4.320 0.079 0.000 0.201 113 K C 1.848 178.403 176.600 -0.075 0.000 1.051 113 K CA 0.535 56.803 56.287 -0.032 0.000 0.970 113 K CB 0.333 32.812 32.500 -0.036 0.000 0.755 113 K HN -0.100 nan 8.250 nan 0.000 0.465 114 S N -0.208 115.433 115.700 -0.098 0.000 2.502 114 S HA 0.199 4.716 4.470 0.079 0.000 0.215 114 S C -0.187 174.043 174.600 -0.617 0.000 1.009 114 S CA 0.048 58.046 58.200 -0.336 0.000 0.908 114 S CB 0.287 63.254 63.200 -0.389 0.000 0.801 114 S HN 0.025 nan 8.310 nan 0.000 0.505 115 F N 1.255 121.179 119.950 -0.044 0.000 2.565 115 F HA 0.481 5.056 4.527 0.079 0.000 0.313 115 F C 0.885 176.654 175.800 -0.051 0.000 1.091 115 F CA -1.152 56.822 58.000 -0.043 0.000 0.915 115 F CB 1.168 40.140 39.000 -0.047 0.000 1.208 115 F HN -0.229 nan 8.300 nan 0.000 0.453 116 N N 0.211 118.992 118.700 0.135 0.000 2.142 116 N HA -0.072 4.716 4.740 0.079 0.000 0.186 116 N C 0.041 175.570 175.510 0.033 0.000 1.023 116 N CA 0.905 53.992 53.050 0.060 0.000 0.852 116 N CB 0.070 38.588 38.487 0.052 0.000 0.998 116 N HN 0.283 nan 8.380 nan 0.000 0.424 117 S N 0.725 116.448 115.700 0.039 0.000 2.594 117 S HA 0.464 4.982 4.470 0.079 0.000 0.322 117 S C -0.625 173.853 174.600 -0.204 0.000 1.085 117 S CA -0.567 57.595 58.200 -0.063 0.000 1.116 117 S CB 1.552 64.804 63.200 0.087 0.000 0.979 117 S HN -0.168 nan 8.310 nan 0.000 0.465 118 V N 6.029 125.682 119.914 -0.436 0.000 2.444 118 V HA 0.527 4.694 4.120 0.079 0.000 0.294 118 V C -0.731 174.990 176.094 -0.622 0.000 1.022 118 V CA -0.695 61.380 62.300 -0.376 0.000 0.850 118 V CB 1.490 33.210 31.823 -0.171 0.000 0.992 118 V HN 0.776 nan 8.190 nan 0.000 0.426 119 H N 3.941 123.004 119.070 -0.011 0.000 2.717 119 H HA 0.500 5.067 4.556 0.018 0.000 0.366 119 H C -0.839 174.497 175.328 0.012 0.000 1.132 119 H CA -0.791 55.259 56.048 0.004 0.000 1.180 119 H CB 2.743 32.510 29.762 0.008 0.000 1.678 119 H HN 0.521 nan 8.280 nan 0.000 0.537 120 L N 2.751 124.060 121.223 0.143 0.000 2.350 120 L HA 0.211 4.599 4.340 0.079 0.000 0.275 120 L C -0.576 176.370 176.870 0.126 0.000 1.099 120 L CA -0.547 54.360 54.840 0.112 0.000 0.808 120 L CB 0.578 42.688 42.059 0.085 0.000 1.149 120 L HN 0.445 nan 8.230 nan 0.000 0.442 121 L N 5.390 126.697 121.223 0.139 0.000 2.313 121 L HA 0.491 4.878 4.340 0.079 0.000 0.282 121 L C 0.193 177.132 176.870 0.116 0.000 1.092 121 L CA 0.112 55.024 54.840 0.121 0.000 0.831 121 L CB 0.603 42.731 42.059 0.115 0.000 1.159 121 L HN 0.813 nan 8.230 nan 0.000 0.442 122 A N 4.322 127.198 122.820 0.093 0.000 2.476 122 A HA 0.482 4.850 4.320 0.079 0.000 0.275 122 A C 1.309 178.946 177.584 0.089 0.000 1.133 122 A CA 0.487 52.574 52.037 0.082 0.000 0.797 122 A CB -0.858 18.180 19.000 0.063 0.000 1.081 122 A HN 1.667 nan 8.150 nan 0.000 0.510 123 G N 1.746 110.601 108.800 0.092 0.000 2.213 123 G HA2 0.188 4.196 3.960 0.079 0.000 0.236 123 G HA3 0.188 4.196 3.960 0.079 0.000 0.236 123 G C 1.691 176.664 174.900 0.122 0.000 0.991 123 G CA 0.606 45.759 45.100 0.089 0.000 0.629 123 G HN 2.955 nan 8.290 nan 0.000 0.517 124 G N -0.833 108.061 108.800 0.156 0.000 2.645 124 G HA2 -0.008 4.000 3.960 0.079 0.000 0.246 124 G HA3 -0.008 4.000 3.960 0.079 0.000 0.246 124 G C 0.611 175.642 174.900 0.217 0.000 1.322 124 G CA 0.491 45.732 45.100 0.236 0.000 0.898 124 G HN 1.476 nan 8.290 nan 0.000 0.573 125 F N 1.834 121.886 119.950 0.171 0.000 2.216 125 F HA 0.136 4.709 4.527 0.076 0.000 0.300 125 F C 2.812 178.698 175.800 0.143 0.000 1.085 125 F CA 2.488 60.551 58.000 0.105 0.000 1.326 125 F CB -0.600 38.546 39.000 0.244 0.000 1.027 125 F HN 0.814 nan 8.300 nan 0.000 0.497 126 A N 0.076 122.981 122.820 0.142 0.000 1.873 126 A HA -0.304 4.063 4.320 0.079 0.000 0.218 126 A C 2.243 179.790 177.584 -0.061 0.000 1.193 126 A CA 2.101 54.159 52.037 0.035 0.000 0.629 126 A CB -1.110 17.945 19.000 0.092 0.000 0.826 126 A HN 0.564 nan 8.150 nan 0.000 0.447 127 E N -1.703 118.492 120.200 -0.008 0.000 2.072 127 E HA -0.154 4.244 4.350 0.079 0.000 0.190 127 E C 1.816 178.379 176.600 -0.062 0.000 0.982 127 E CA 1.047 57.430 56.400 -0.028 0.000 0.803 127 E CB -0.278 29.435 29.700 0.021 0.000 0.755 127 E HN 0.557 nan 8.360 nan 0.000 0.453 128 F N 1.593 121.441 119.950 -0.169 0.000 2.095 128 F HA -0.235 4.338 4.527 0.076 0.000 0.298 128 F C 2.530 178.179 175.800 -0.251 0.000 1.104 128 F CA 2.073 59.979 58.000 -0.157 0.000 1.232 128 F CB -0.462 38.416 39.000 -0.204 0.000 0.987 128 F HN 0.128 nan 8.300 nan 0.000 0.475 129 S N 0.027 115.477 115.700 -0.416 0.000 2.423 129 S HA -0.229 4.288 4.470 0.079 0.000 0.231 129 S C 2.158 176.551 174.600 -0.344 0.000 1.014 129 S CA 1.033 58.920 58.200 -0.522 0.000 0.965 129 S CB -0.764 61.853 63.200 -0.972 0.000 0.785 129 S HN 0.565 nan 8.310 nan 0.000 0.495 130 R N 0.043 120.366 120.500 -0.294 0.000 2.115 130 R HA 0.040 4.428 4.340 0.079 0.000 0.226 130 R C 1.603 177.722 176.300 -0.302 0.000 1.100 130 R CA 1.577 57.538 56.100 -0.232 0.000 0.980 130 R CB -0.447 29.753 30.300 -0.166 0.000 0.875 130 R HN 0.550 nan 8.270 nan 0.000 0.445 131 C N -1.050 117.997 119.300 -0.422 0.000 2.513 131 C HA 0.277 4.784 4.460 0.079 0.000 0.292 131 C C 0.366 174.767 174.990 -0.981 0.000 1.359 131 C CA -0.356 58.253 59.018 -0.682 0.000 1.778 131 C CB -0.088 27.211 27.740 -0.735 0.000 2.180 131 C HN 0.265 nan 8.230 nan 0.000 0.509 132 F N 1.113 120.730 119.950 -0.555 0.000 2.550 132 F HA 0.344 4.917 4.527 0.077 0.000 0.348 132 F C -1.993 173.577 175.800 -0.384 0.000 1.219 132 F CA -1.686 56.010 58.000 -0.507 0.000 1.203 132 F CB 0.389 38.954 39.000 -0.725 0.000 1.436 132 F HN 0.034 nan 8.300 nan 0.000 0.541 133 P HA -0.042 nan 4.420 nan 0.000 0.220 133 P C 1.832 179.133 177.300 0.002 0.000 1.152 133 P CA 0.894 63.951 63.100 -0.071 0.000 0.812 133 P CB 0.335 31.985 31.700 -0.083 0.000 0.792 134 G N -0.545 108.265 108.800 0.017 0.000 2.679 134 G HA2 -0.100 3.908 3.960 0.079 0.000 0.212 134 G HA3 -0.100 3.908 3.960 0.079 0.000 0.212 134 G C 1.006 175.948 174.900 0.070 0.000 1.137 134 G CA 0.220 45.344 45.100 0.039 0.000 0.787 134 G HN 0.261 nan 8.290 nan 0.000 0.534 135 L N 0.395 121.685 121.223 0.111 0.000 2.818 135 L HA 0.311 4.698 4.340 0.079 0.000 0.243 135 L C -0.084 176.941 176.870 0.258 0.000 1.185 135 L CA -0.559 54.391 54.840 0.182 0.000 0.988 135 L CB 0.315 42.517 42.059 0.239 0.000 1.292 135 L HN 0.076 nan 8.230 nan 0.000 0.519 136 C N -0.068 119.342 119.300 0.183 0.000 2.493 136 C HA 0.508 5.016 4.460 0.079 0.000 0.326 136 C C 0.268 175.264 174.990 0.010 0.000 1.200 136 C CA -0.846 58.278 59.018 0.176 0.000 1.739 136 C CB 1.577 29.483 27.740 0.278 0.000 2.300 136 C HN 0.322 nan 8.230 nan 0.000 0.500 137 E N 0.493 120.582 120.200 -0.186 0.000 2.187 137 E HA 0.583 4.981 4.350 0.079 0.000 0.268 137 E C 0.007 176.379 176.600 -0.380 0.000 0.896 137 E CA -0.132 56.096 56.400 -0.287 0.000 0.766 137 E CB 2.120 31.613 29.700 -0.345 0.000 1.142 137 E HN 0.859 nan 8.360 nan 0.000 0.408 138 G N 0.000 108.691 108.800 -0.181 0.000 5.446 138 G HA2 0.000 4.008 3.960 0.079 0.000 0.244 138 G HA3 0.000 4.008 3.960 0.079 0.000 0.244 138 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 138 G HN 0.000 nan 8.290 nan 0.000 0.925