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 2w97_1_A DATA FIRST_RESID 31 DATA SEQUENCE PEHYIKHPLQ NRWALWFFKN DKSKTWQANL RLISKFDTVE DFWALYNHIQ DATA SEQUENCE LSSNLMPGCD YSLFKDGIEP MWEDEKNKRG GRWLITLNKQ QRRSDLDRFW DATA SEQUENCE LETLLCLIGE SFDDYSDDVC GAVVNVRAKG DKIAIWTTEC ENREAVTHIG DATA SEQUENCE RVYKERLGLP PKIVIGYQSH ADTATKSGST TKNRFVV 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 176.929 177.300 -0.618 0.000 1.155 31 P CA 0.000 62.751 63.100 -0.581 0.000 0.800 31 P CB 0.000 31.520 31.700 -0.300 0.000 0.726 32 E N 0.081 120.011 120.200 -0.450 0.000 2.209 32 E HA -0.168 4.225 4.350 0.071 0.000 0.196 32 E C 1.527 177.989 176.600 -0.231 0.000 0.993 32 E CA 1.097 57.291 56.400 -0.345 0.000 0.819 32 E CB -0.204 29.342 29.700 -0.257 0.000 0.745 32 E HN 0.567 nan 8.360 nan 0.000 0.477 33 H N -1.078 117.961 119.070 -0.052 0.000 2.457 33 H HA -0.130 4.468 4.556 0.069 0.000 0.294 33 H C 1.453 176.850 175.328 0.115 0.000 1.064 33 H CA 1.517 57.606 56.048 0.068 0.000 1.330 33 H CB -0.065 29.791 29.762 0.155 0.000 1.395 33 H HN 0.465 nan 8.280 nan 0.000 0.541 34 Y N -2.382 117.967 120.300 0.082 0.000 2.648 34 Y HA 0.404 4.996 4.550 0.070 0.000 0.270 34 Y C 0.074 175.976 175.900 0.004 0.000 1.043 34 Y CA -0.584 57.547 58.100 0.051 0.000 1.238 34 Y CB 0.123 38.618 38.460 0.058 0.000 1.385 34 Y HN -0.178 nan 8.280 nan 0.000 0.569 35 I N 3.514 123.789 120.570 -0.493 0.000 2.353 35 I HA 0.231 4.443 4.170 0.071 0.000 0.293 35 I C -0.061 175.902 176.117 -0.258 0.000 0.992 35 I CA -0.669 60.422 61.300 -0.348 0.000 1.268 35 I CB 1.349 39.061 38.000 -0.480 0.000 1.387 35 I HN 0.061 nan 8.210 nan 0.000 0.478 36 K N 4.474 124.810 120.400 -0.105 0.000 2.380 36 K HA 0.135 4.498 4.320 0.071 0.000 0.267 36 K C -0.672 175.856 176.600 -0.121 0.000 0.990 36 K CA -0.280 55.990 56.287 -0.029 0.000 0.946 36 K CB 0.257 32.797 32.500 0.067 0.000 0.937 36 K HN 0.437 nan 8.250 nan 0.000 0.491 37 H N 2.561 121.650 119.070 0.031 0.000 2.782 37 H HA 0.128 4.726 4.556 0.070 0.000 0.285 37 H C -2.104 173.253 175.328 0.049 0.000 1.093 37 H CA -1.722 54.342 56.048 0.027 0.000 1.410 37 H CB 0.106 29.888 29.762 0.033 0.000 1.439 37 H HN 0.320 nan 8.280 nan 0.000 0.469 38 P HA 0.044 nan 4.420 nan 0.000 0.275 38 P C -0.276 177.091 177.300 0.112 0.000 1.227 38 P CA -0.239 62.917 63.100 0.094 0.000 0.781 38 P CB 1.333 33.060 31.700 0.045 0.000 0.906 39 L N 2.215 123.521 121.223 0.137 0.000 2.399 39 L HA 0.166 4.548 4.340 0.071 0.000 0.266 39 L C 2.224 179.162 176.870 0.113 0.000 1.114 39 L CA -0.388 54.543 54.840 0.152 0.000 0.804 39 L CB 0.567 42.782 42.059 0.259 0.000 1.146 39 L HN 0.352 nan 8.230 nan 0.000 0.451 40 Q N 1.841 121.707 119.800 0.110 0.000 2.096 40 Q HA -0.113 4.270 4.340 0.071 0.000 0.204 40 Q C -0.204 175.802 176.000 0.011 0.000 0.982 40 Q CA 1.732 57.570 55.803 0.058 0.000 0.850 40 Q CB 0.130 28.905 28.738 0.062 0.000 0.901 40 Q HN 0.689 nan 8.270 nan 0.000 0.422 41 N N -0.742 117.967 118.700 0.015 0.000 2.328 41 N HA 0.358 5.140 4.740 0.071 0.000 0.299 41 N C -1.457 173.889 175.510 -0.272 0.000 1.179 41 N CA -0.788 52.111 53.050 -0.251 0.000 0.793 41 N CB 1.442 39.531 38.487 -0.663 0.000 1.366 41 N HN 0.022 nan 8.380 nan 0.000 0.493 42 R N 0.650 120.938 120.500 -0.354 0.000 2.357 42 R HA 0.384 4.767 4.340 0.071 0.000 0.296 42 R C -1.386 174.588 176.300 -0.543 0.000 1.052 42 R CA -0.295 55.631 56.100 -0.289 0.000 0.988 42 R CB 0.585 30.786 30.300 -0.164 0.000 1.025 42 R HN 0.544 nan 8.270 nan 0.000 0.469 43 W N 2.282 123.300 121.300 -0.470 0.000 2.761 43 W HA 0.620 5.327 4.660 0.078 0.000 0.340 43 W C -0.796 175.453 176.519 -0.451 0.000 1.072 43 W CA -0.726 56.321 57.345 -0.498 0.000 1.215 43 W CB 2.109 31.115 29.460 -0.756 0.000 1.420 43 W HN 0.611 nan 8.180 nan 0.000 0.519 44 A N 2.941 125.834 122.820 0.122 0.000 2.304 44 A HA 0.704 5.066 4.320 0.071 0.000 0.314 44 A C -1.723 175.997 177.584 0.227 0.000 1.187 44 A CA -0.744 51.343 52.037 0.083 0.000 0.810 44 A CB 0.793 19.859 19.000 0.110 0.000 1.183 44 A HN 0.669 nan 8.150 nan 0.000 0.487 45 L N 2.745 124.063 121.223 0.158 0.000 2.276 45 L HA 0.711 5.094 4.340 0.071 0.000 0.286 45 L C -1.218 175.726 176.870 0.123 0.000 1.061 45 L CA -0.052 54.966 54.840 0.297 0.000 0.807 45 L CB 0.203 42.456 42.059 0.323 0.000 1.177 45 L HN 0.693 nan 8.230 nan 0.000 0.429 46 W N 4.765 126.263 121.300 0.329 0.000 2.627 46 W HA 0.519 5.224 4.660 0.075 0.000 0.339 46 W C -0.812 175.946 176.519 0.398 0.000 1.058 46 W CA -0.341 57.169 57.345 0.273 0.000 1.223 46 W CB 1.290 30.834 29.460 0.140 0.000 1.389 46 W HN 0.318 nan 8.180 nan 0.000 0.541 47 F N 3.146 123.324 119.950 0.381 0.000 2.532 47 F HA 0.619 5.192 4.527 0.077 0.000 0.321 47 F C -1.539 174.363 175.800 0.171 0.000 1.089 47 F CA -2.102 56.045 58.000 0.245 0.000 0.926 47 F CB 0.991 40.083 39.000 0.154 0.000 1.168 47 F HN 0.183 nan 8.300 nan 0.000 0.459 48 F N 6.149 125.590 119.950 -0.848 0.000 2.493 48 F HA 0.501 5.068 4.527 0.068 0.000 0.329 48 F C -1.108 174.039 175.800 -1.088 0.000 1.126 48 F CA -0.701 56.843 58.000 -0.759 0.000 0.937 48 F CB 1.053 39.725 39.000 -0.546 0.000 1.146 48 F HN 0.510 nan 8.300 nan 0.000 0.442 49 K N 5.054 124.842 120.400 -1.020 0.000 2.206 49 K HA 0.254 4.617 4.320 0.071 0.000 0.264 49 K C -0.431 175.777 176.600 -0.654 0.000 0.967 49 K CA -0.602 55.320 56.287 -0.608 0.000 0.844 49 K CB 0.989 33.388 32.500 -0.168 0.000 1.099 49 K HN 0.752 nan 8.250 nan 0.000 0.441 50 N N 4.108 122.665 118.700 -0.238 0.000 2.605 50 N HA -0.076 4.707 4.740 0.071 0.000 0.282 50 N C -1.118 174.326 175.510 -0.109 0.000 1.206 50 N CA -0.036 52.965 53.050 -0.082 0.000 1.074 50 N CB 0.244 38.783 38.487 0.086 0.000 1.434 50 N HN 0.516 nan 8.380 nan 0.000 0.506 51 D N 2.232 122.520 120.400 -0.187 0.000 2.313 51 D HA 0.100 4.783 4.640 0.071 0.000 0.239 51 D C 0.622 176.885 176.300 -0.063 0.000 1.142 51 D CA -0.275 53.659 54.000 -0.111 0.000 0.847 51 D CB 1.266 41.986 40.800 -0.133 0.000 1.082 51 D HN 0.161 nan 8.370 nan 0.000 0.480 52 K N 1.015 121.403 120.400 -0.020 0.000 2.439 52 K HA -0.049 4.314 4.320 0.071 0.000 0.197 52 K C 1.704 178.308 176.600 0.007 0.000 1.041 52 K CA 0.577 56.870 56.287 0.010 0.000 0.970 52 K CB 0.174 32.685 32.500 0.019 0.000 0.773 52 K HN 0.370 nan 8.250 nan 0.000 0.479 53 S N -0.883 114.811 115.700 -0.010 0.000 2.524 53 S HA 0.131 4.643 4.470 0.071 0.000 0.216 53 S C 0.344 174.937 174.600 -0.011 0.000 0.987 53 S CA -0.198 57.997 58.200 -0.007 0.000 0.909 53 S CB 0.174 63.366 63.200 -0.012 0.000 0.781 53 S HN -0.007 nan 8.310 nan 0.000 0.521 54 K N 2.189 122.574 120.400 -0.026 0.000 2.208 54 K HA 0.434 4.796 4.320 0.071 0.000 0.247 54 K C -0.057 176.544 176.600 0.002 0.000 0.953 54 K CA -0.516 55.754 56.287 -0.029 0.000 0.837 54 K CB 1.468 33.922 32.500 -0.076 0.000 1.131 54 K HN 0.320 nan 8.250 nan 0.000 0.431 55 T N -2.021 112.549 114.554 0.026 0.000 2.855 55 T HA -0.061 4.331 4.350 0.071 0.000 0.314 55 T C 1.021 175.798 174.700 0.129 0.000 1.077 55 T CA -0.369 61.786 62.100 0.091 0.000 1.095 55 T CB 0.428 69.353 68.868 0.095 0.000 0.987 55 T HN 0.803 nan 8.240 nan 0.000 0.546 56 W N 1.806 123.143 121.300 0.062 0.000 2.317 56 W HA -0.209 4.494 4.660 0.072 0.000 0.318 56 W C 2.610 179.216 176.519 0.145 0.000 1.227 56 W CA 1.771 59.211 57.345 0.157 0.000 1.269 56 W CB -0.415 29.078 29.460 0.055 0.000 1.155 56 W HN 0.867 nan 8.180 nan 0.000 0.484 57 Q N -0.347 119.606 119.800 0.254 0.000 2.135 57 Q HA -0.209 4.174 4.340 0.071 0.000 0.204 57 Q C 2.354 178.266 176.000 -0.147 0.000 0.981 57 Q CA 1.779 57.584 55.803 0.002 0.000 0.856 57 Q CB -0.774 28.055 28.738 0.153 0.000 0.902 57 Q HN 0.422 nan 8.270 nan 0.000 0.425 58 A N 1.279 124.046 122.820 -0.089 0.000 2.067 58 A HA -0.131 4.232 4.320 0.071 0.000 0.219 58 A C 1.605 179.063 177.584 -0.211 0.000 1.158 58 A CA 1.008 52.980 52.037 -0.107 0.000 0.661 58 A CB -0.198 18.765 19.000 -0.061 0.000 0.801 58 A HN 0.263 nan 8.150 nan 0.000 0.452 59 N N -0.493 117.980 118.700 -0.378 0.000 2.461 59 N HA 0.045 4.827 4.740 0.071 0.000 0.188 59 N C -0.329 174.786 175.510 -0.657 0.000 1.134 59 N CA 0.211 52.859 53.050 -0.670 0.000 0.878 59 N CB -0.098 37.645 38.487 -1.241 0.000 0.972 59 N HN 0.294 nan 8.380 nan 0.000 0.456 60 L N 1.276 122.265 121.223 -0.390 0.000 2.305 60 L HA 0.256 4.639 4.340 0.071 0.000 0.281 60 L C 0.061 176.973 176.870 0.071 0.000 1.085 60 L CA 0.153 54.892 54.840 -0.169 0.000 0.813 60 L CB 0.544 42.448 42.059 -0.259 0.000 1.157 60 L HN -0.132 nan 8.230 nan 0.000 0.436 61 R N 3.516 124.156 120.500 0.233 0.000 2.575 61 R HA 0.483 4.866 4.340 0.071 0.000 0.293 61 R C -1.359 175.073 176.300 0.220 0.000 0.983 61 R CA -1.056 55.182 56.100 0.229 0.000 0.887 61 R CB 1.881 32.282 30.300 0.169 0.000 1.184 61 R HN 0.412 nan 8.270 nan 0.000 0.445 62 L N 4.413 125.572 121.223 -0.107 0.000 2.360 62 L HA 0.225 4.608 4.340 0.071 0.000 0.276 62 L C 0.371 177.091 176.870 -0.251 0.000 1.121 62 L CA 0.658 55.130 54.840 -0.613 0.000 0.845 62 L CB 0.485 42.029 42.059 -0.858 0.000 1.143 62 L HN 0.773 nan 8.230 nan 0.000 0.452 63 I N 2.052 122.511 120.570 -0.185 0.000 2.512 63 I HA 0.126 4.338 4.170 0.071 0.000 0.247 63 I C 0.700 176.784 176.117 -0.055 0.000 1.094 63 I CA 0.584 61.861 61.300 -0.038 0.000 1.427 63 I CB 0.147 38.196 38.000 0.080 0.000 1.149 63 I HN 0.715 nan 8.210 nan 0.000 0.438 64 S N -0.387 115.274 115.700 -0.066 0.000 2.597 64 S HA 0.370 4.882 4.470 0.071 0.000 0.274 64 S C -1.666 172.954 174.600 0.033 0.000 1.132 64 S CA -0.861 57.340 58.200 0.001 0.000 0.835 64 S CB 1.255 64.499 63.200 0.073 0.000 1.092 64 S HN 0.037 nan 8.310 nan 0.000 0.457 65 K N 1.706 122.137 120.400 0.052 0.000 2.259 65 K HA 0.772 5.135 4.320 0.071 0.000 0.249 65 K C -1.255 175.451 176.600 0.176 0.000 0.942 65 K CA -0.661 55.648 56.287 0.037 0.000 0.816 65 K CB 1.598 34.079 32.500 -0.032 0.000 1.155 65 K HN 0.540 nan 8.250 nan 0.000 0.428 66 F N -0.660 119.361 119.950 0.118 0.000 2.668 66 F HA 0.423 5.020 4.527 0.116 0.000 0.309 66 F C -0.828 175.073 175.800 0.169 0.000 1.117 66 F CA -1.097 56.978 58.000 0.125 0.000 0.951 66 F CB 1.345 40.423 39.000 0.129 0.000 1.323 66 F HN 0.510 nan 8.300 nan 0.000 0.451 67 D N -0.777 119.832 120.400 0.349 0.000 2.615 67 D HA 0.192 4.875 4.640 0.071 0.000 0.274 67 D C -0.436 176.027 176.300 0.271 0.000 1.512 67 D CA 0.315 54.466 54.000 0.252 0.000 0.803 67 D CB -0.013 40.848 40.800 0.102 0.000 1.182 67 D HN 0.803 nan 8.370 nan 0.000 0.473 68 T N -3.352 111.403 114.554 0.335 0.000 2.906 68 T HA 0.466 4.858 4.350 0.071 0.000 0.295 68 T C 1.217 176.063 174.700 0.244 0.000 1.075 68 T CA -0.535 61.712 62.100 0.246 0.000 1.005 68 T CB 1.782 70.763 68.868 0.188 0.000 1.136 68 T HN -0.241 nan 8.240 nan 0.000 0.498 69 V N 1.373 121.406 119.914 0.198 0.000 2.332 69 V HA -0.154 4.009 4.120 0.071 0.000 0.248 69 V C 2.638 178.881 176.094 0.249 0.000 1.055 69 V CA 2.207 64.608 62.300 0.168 0.000 1.038 69 V CB -1.045 30.876 31.823 0.163 0.000 0.651 69 V HN 0.933 nan 8.190 nan 0.000 0.450 70 E N 0.142 120.489 120.200 0.245 0.000 2.077 70 E HA -0.181 4.211 4.350 0.071 0.000 0.193 70 E C 1.997 178.682 176.600 0.143 0.000 0.989 70 E CA 1.409 57.947 56.400 0.229 0.000 0.800 70 E CB -0.313 29.498 29.700 0.184 0.000 0.746 70 E HN 0.583 nan 8.360 nan 0.000 0.452 71 D N -0.334 120.129 120.400 0.104 0.000 2.224 71 D HA -0.120 4.563 4.640 0.071 0.000 0.205 71 D C 1.662 177.835 176.300 -0.211 0.000 0.965 71 D CA 0.462 54.479 54.000 0.028 0.000 0.852 71 D CB -0.189 40.693 40.800 0.137 0.000 0.947 71 D HN 0.145 nan 8.370 nan 0.000 0.494 72 F N 0.322 119.961 119.950 -0.518 0.000 2.075 72 F HA -0.178 4.455 4.527 0.177 0.000 0.297 72 F C 1.992 177.408 175.800 -0.641 0.000 1.113 72 F CA 1.476 58.805 58.000 -1.120 0.000 1.218 72 F CB -0.725 37.599 39.000 -1.126 0.000 0.984 72 F HN -0.077 nan 8.300 nan 0.000 0.472 73 W N 0.597 121.613 121.300 -0.475 0.000 2.358 73 W HA -0.116 4.515 4.660 -0.048 0.000 0.303 73 W C 2.706 179.045 176.519 -0.299 0.000 1.208 73 W CA 1.543 58.629 57.345 -0.432 0.000 1.274 73 W CB -0.973 28.409 29.460 -0.130 0.000 1.138 73 W HN 0.164 nan 8.180 nan 0.000 0.515 74 A N 0.135 122.952 122.820 -0.006 0.000 1.892 74 A HA -0.246 4.117 4.320 0.071 0.000 0.218 74 A C 1.910 179.429 177.584 -0.109 0.000 1.188 74 A CA 1.914 53.928 52.037 -0.040 0.000 0.631 74 A CB -1.064 17.910 19.000 -0.044 0.000 0.822 74 A HN 0.291 nan 8.150 nan 0.000 0.447 75 L N -1.808 119.280 121.223 -0.226 0.000 2.005 75 L HA -0.127 4.256 4.340 0.071 0.000 0.207 75 L C 2.334 179.082 176.870 -0.203 0.000 1.072 75 L CA 2.489 57.201 54.840 -0.213 0.000 0.744 75 L CB -1.066 40.828 42.059 -0.276 0.000 0.895 75 L HN 0.517 nan 8.230 nan 0.000 0.433 76 Y N 0.659 120.623 120.300 -0.560 0.000 2.151 76 Y HA -0.298 4.270 4.550 0.030 0.000 0.284 76 Y C 2.255 178.069 175.900 -0.143 0.000 1.166 76 Y CA 2.232 60.053 58.100 -0.464 0.000 1.163 76 Y CB -0.329 37.603 38.460 -0.879 0.000 0.974 76 Y HN 0.384 nan 8.280 nan 0.000 0.511 77 N N -1.103 117.595 118.700 -0.003 0.000 2.512 77 N HA -0.140 4.643 4.740 0.071 0.000 0.183 77 N C 1.239 176.740 175.510 -0.014 0.000 1.073 77 N CA 1.277 54.330 53.050 0.006 0.000 0.911 77 N CB -0.426 38.119 38.487 0.097 0.000 0.964 77 N HN 0.554 nan 8.380 nan 0.000 0.447 78 H N 0.228 119.220 119.070 -0.130 0.000 2.547 78 H HA 0.254 4.810 4.556 -0.002 0.000 0.272 78 H C 0.705 175.967 175.328 -0.110 0.000 0.971 78 H CA 0.081 56.069 56.048 -0.101 0.000 1.245 78 H CB 0.354 30.065 29.762 -0.084 0.000 1.440 78 H HN 0.155 nan 8.280 nan 0.000 0.540 79 I N -1.570 118.922 120.570 -0.131 0.000 2.707 79 I HA 0.338 4.550 4.170 0.071 0.000 0.309 79 I C -0.420 175.633 176.117 -0.108 0.000 1.001 79 I CA -1.330 59.895 61.300 -0.124 0.000 1.129 79 I CB 1.543 39.499 38.000 -0.073 0.000 1.308 79 I HN -0.131 nan 8.210 nan 0.000 0.466 80 Q N 3.707 123.509 119.800 0.003 0.000 2.315 80 Q HA 0.244 4.627 4.340 0.071 0.000 0.289 80 Q C -0.429 175.649 176.000 0.130 0.000 1.044 80 Q CA 0.156 55.987 55.803 0.048 0.000 0.920 80 Q CB 0.913 29.689 28.738 0.064 0.000 1.214 80 Q HN 0.570 nan 8.270 nan 0.000 0.392 81 L N 1.566 122.828 121.223 0.065 0.000 2.514 81 L HA -0.089 4.294 4.340 0.071 0.000 0.280 81 L C 1.732 178.726 176.870 0.207 0.000 1.223 81 L CA -0.073 54.846 54.840 0.131 0.000 0.864 81 L CB 0.155 42.269 42.059 0.092 0.000 1.118 81 L HN 0.712 nan 8.230 nan 0.000 0.494 82 S N 0.840 116.706 115.700 0.278 0.000 2.372 82 S HA -0.218 4.294 4.470 0.071 0.000 0.227 82 S C 1.942 176.589 174.600 0.078 0.000 1.044 82 S CA 1.834 60.131 58.200 0.162 0.000 1.050 82 S CB -0.224 63.029 63.200 0.088 0.000 0.901 82 S HN 0.925 nan 8.310 nan 0.000 0.447 83 S N 1.605 117.360 115.700 0.092 0.000 2.500 83 S HA -0.037 4.476 4.470 0.071 0.000 0.239 83 S C 1.021 175.646 174.600 0.042 0.000 0.989 83 S CA 1.076 59.311 58.200 0.058 0.000 0.951 83 S CB -0.582 62.654 63.200 0.060 0.000 0.759 83 S HN 0.618 nan 8.310 nan 0.000 0.523 84 N N 0.339 119.068 118.700 0.048 0.000 2.280 84 N HA 0.334 5.116 4.740 0.071 0.000 0.192 84 N C -0.405 175.119 175.510 0.023 0.000 1.109 84 N CA -0.220 52.848 53.050 0.031 0.000 0.855 84 N CB 0.144 38.647 38.487 0.026 0.000 0.974 84 N HN 0.357 nan 8.380 nan 0.000 0.482 85 L N 1.133 122.368 121.223 0.019 0.000 2.417 85 L HA 0.203 4.585 4.340 0.071 0.000 0.268 85 L C 0.464 177.340 176.870 0.010 0.000 1.158 85 L CA -0.556 54.289 54.840 0.009 0.000 0.819 85 L CB 0.418 42.453 42.059 -0.039 0.000 1.112 85 L HN 0.112 nan 8.230 nan 0.000 0.458 86 M N 4.269 123.883 119.600 0.024 0.000 2.252 86 M HA 0.154 4.677 4.480 0.071 0.000 0.348 86 M C -2.193 174.110 176.300 0.005 0.000 1.334 86 M CA -1.469 53.842 55.300 0.018 0.000 1.071 86 M CB 0.044 32.661 32.600 0.029 0.000 1.763 86 M HN 0.143 nan 8.290 nan 0.000 0.452 87 P HA 0.214 nan 4.420 nan 0.000 0.264 87 P C 0.479 177.785 177.300 0.010 0.000 1.183 87 P CA 0.996 64.098 63.100 0.004 0.000 0.763 87 P CB 0.495 32.201 31.700 0.010 0.000 0.807 88 G N 0.807 109.613 108.800 0.011 0.000 2.213 88 G HA2 -0.214 3.788 3.960 0.071 0.000 0.226 88 G HA3 -0.214 3.788 3.960 0.071 0.000 0.226 88 G C 0.188 175.122 174.900 0.057 0.000 0.992 88 G CA -0.202 44.924 45.100 0.043 0.000 0.632 88 G HN 0.656 nan 8.290 nan 0.000 0.511 89 C N 1.585 120.865 119.300 -0.034 0.000 2.382 89 C HA 0.794 5.296 4.460 0.071 0.000 0.363 89 C C -0.180 174.678 174.990 -0.220 0.000 1.213 89 C CA -0.636 58.285 59.018 -0.162 0.000 2.363 89 C CB 1.252 28.860 27.740 -0.220 0.000 2.397 89 C HN 0.485 nan 8.230 nan 0.000 0.573 90 D N -0.633 119.563 120.400 -0.340 0.000 2.601 90 D HA 0.433 5.116 4.640 0.071 0.000 0.230 90 D C -1.227 174.906 176.300 -0.278 0.000 1.106 90 D CA -0.184 53.651 54.000 -0.275 0.000 0.873 90 D CB 1.078 41.761 40.800 -0.195 0.000 1.515 90 D HN 0.519 nan 8.370 nan 0.000 0.468 91 Y N -0.025 120.226 120.300 -0.082 0.000 2.420 91 Y HA 0.501 5.103 4.550 0.087 0.000 0.334 91 Y C 0.355 176.333 175.900 0.129 0.000 1.094 91 Y CA -0.532 57.629 58.100 0.103 0.000 1.126 91 Y CB 1.923 40.455 38.460 0.121 0.000 1.217 91 Y HN 0.090 nan 8.280 nan 0.000 0.462 92 S N 3.085 119.123 115.700 0.563 0.000 2.557 92 S HA 0.457 4.970 4.470 0.071 0.000 0.291 92 S C -1.630 173.438 174.600 0.779 0.000 1.116 92 S CA -0.631 57.933 58.200 0.606 0.000 0.992 92 S CB 1.605 65.043 63.200 0.396 0.000 1.028 92 S HN 0.464 nan 8.310 nan 0.000 0.484 93 L N 3.864 125.516 121.223 0.714 0.000 2.298 93 L HA 0.704 5.086 4.340 0.071 0.000 0.284 93 L C -1.811 175.361 176.870 0.502 0.000 1.013 93 L CA -0.114 55.064 54.840 0.563 0.000 0.824 93 L CB 0.116 42.334 42.059 0.267 0.000 1.221 93 L HN 0.553 nan 8.230 nan 0.000 0.418 94 F N 2.972 123.223 119.950 0.501 0.000 2.563 94 F HA 0.503 5.071 4.527 0.068 0.000 0.316 94 F C 0.302 176.293 175.800 0.318 0.000 1.076 94 F CA -0.909 57.334 58.000 0.404 0.000 0.921 94 F CB 1.721 40.852 39.000 0.218 0.000 1.209 94 F HN 0.267 nan 8.300 nan 0.000 0.462 95 K N 1.355 121.817 120.400 0.103 0.000 2.484 95 K HA -0.030 4.333 4.320 0.071 0.000 0.280 95 K C -0.562 176.003 176.600 -0.058 0.000 1.013 95 K CA 0.098 56.154 56.287 -0.385 0.000 1.029 95 K CB 0.153 32.358 32.500 -0.491 0.000 0.902 95 K HN 0.525 nan 8.250 nan 0.000 0.481 96 D N 1.443 121.755 120.400 -0.146 0.000 2.533 96 D HA -0.006 4.676 4.640 0.071 0.000 0.236 96 D C 1.093 177.396 176.300 0.006 0.000 1.137 96 D CA 2.026 56.011 54.000 -0.025 0.000 0.867 96 D CB 0.311 41.053 40.800 -0.096 0.000 1.170 96 D HN 0.659 nan 8.370 nan 0.000 0.474 97 G N 2.939 111.788 108.800 0.081 0.000 2.194 97 G HA2 -0.220 3.783 3.960 0.071 0.000 0.236 97 G HA3 -0.220 3.783 3.960 0.071 0.000 0.236 97 G C 0.406 175.363 174.900 0.095 0.000 0.987 97 G CA 0.160 45.304 45.100 0.073 0.000 0.635 97 G HN 0.558 nan 8.290 nan 0.000 0.520 98 I N 2.041 122.693 120.570 0.137 0.000 2.382 98 I HA 0.334 4.547 4.170 0.071 0.000 0.285 98 I C 0.152 176.306 176.117 0.062 0.000 1.007 98 I CA -0.782 60.608 61.300 0.150 0.000 1.142 98 I CB 1.340 39.505 38.000 0.276 0.000 1.289 98 I HN 0.066 nan 8.210 nan 0.000 0.453 99 E N 7.783 127.920 120.200 -0.105 0.000 2.366 99 E HA 0.166 4.558 4.350 0.071 0.000 0.266 99 E C -2.051 174.059 176.600 -0.816 0.000 1.051 99 E CA -1.608 54.519 56.400 -0.454 0.000 0.884 99 E CB 0.638 30.124 29.700 -0.356 0.000 1.006 99 E HN 0.325 nan 8.360 nan 0.000 0.417 100 P HA 0.028 nan 4.420 nan 0.000 0.225 100 P C -0.605 176.180 177.300 -0.860 0.000 1.768 100 P CA 0.459 62.488 63.100 -1.785 0.000 0.943 100 P CB -0.465 30.299 31.700 -1.560 0.000 1.936 101 M N -3.066 116.279 119.600 -0.426 0.000 2.520 101 M HA 0.387 4.909 4.480 0.071 0.000 0.283 101 M C 0.008 176.366 176.300 0.098 0.000 1.237 101 M CA -0.983 54.249 55.300 -0.113 0.000 0.885 101 M CB 1.216 33.799 32.600 -0.029 0.000 1.727 101 M HN -0.277 nan 8.290 nan 0.000 0.468 102 W N 0.971 122.253 121.300 -0.031 0.000 2.325 102 W HA -0.109 4.594 4.660 0.073 0.000 0.299 102 W C 1.364 177.849 176.519 -0.057 0.000 1.215 102 W CA 1.827 59.056 57.345 -0.193 0.000 1.244 102 W CB -1.112 28.170 29.460 -0.298 0.000 1.140 102 W HN 0.834 nan 8.180 nan 0.000 0.523 103 E N -0.038 120.272 120.200 0.183 0.000 2.333 103 E HA -0.128 4.265 4.350 0.071 0.000 0.198 103 E C 0.833 177.490 176.600 0.096 0.000 1.007 103 E CA 0.656 57.129 56.400 0.121 0.000 0.845 103 E CB -0.354 29.396 29.700 0.084 0.000 0.766 103 E HN 0.048 nan 8.360 nan 0.000 0.507 104 D N 0.682 121.139 120.400 0.095 0.000 2.455 104 D HA -0.083 4.600 4.640 0.071 0.000 0.241 104 D C 0.823 177.192 176.300 0.115 0.000 1.138 104 D CA 0.103 54.155 54.000 0.086 0.000 0.877 104 D CB 0.807 41.650 40.800 0.071 0.000 1.187 104 D HN -0.017 nan 8.370 nan 0.000 0.451 105 E N 2.882 123.138 120.200 0.093 0.000 2.130 105 E HA -0.195 4.197 4.350 0.071 0.000 0.196 105 E C 1.499 178.167 176.600 0.113 0.000 0.998 105 E CA 1.046 57.500 56.400 0.089 0.000 0.806 105 E CB 0.121 29.863 29.700 0.069 0.000 0.738 105 E HN 0.466 nan 8.360 nan 0.000 0.459 106 K N 0.480 120.962 120.400 0.138 0.000 2.365 106 K HA 0.002 4.365 4.320 0.071 0.000 0.199 106 K C 1.304 178.047 176.600 0.239 0.000 1.045 106 K CA 0.380 56.770 56.287 0.171 0.000 0.962 106 K CB 0.084 32.689 32.500 0.175 0.000 0.759 106 K HN 0.089 nan 8.250 nan 0.000 0.469 107 N N 0.660 119.523 118.700 0.270 0.000 2.407 107 N HA -0.047 4.736 4.740 0.071 0.000 0.182 107 N C 1.520 177.207 175.510 0.296 0.000 1.079 107 N CA 0.364 53.635 53.050 0.369 0.000 0.882 107 N CB 0.227 38.995 38.487 0.467 0.000 1.106 107 N HN 0.321 nan 8.380 nan 0.000 0.461 108 K N 1.235 121.748 120.400 0.188 0.000 2.147 108 K HA -0.035 4.327 4.320 0.071 0.000 0.205 108 K C 1.223 177.864 176.600 0.069 0.000 1.049 108 K CA 1.093 57.453 56.287 0.121 0.000 0.936 108 K CB -0.075 32.475 32.500 0.084 0.000 0.722 108 K HN -0.009 nan 8.250 nan 0.000 0.446 109 R N 0.873 121.416 120.500 0.072 0.000 2.359 109 R HA 0.149 4.532 4.340 0.071 0.000 0.231 109 R C 0.975 177.285 176.300 0.016 0.000 0.913 109 R CA 0.073 56.191 56.100 0.030 0.000 1.075 109 R CB 0.900 31.222 30.300 0.037 0.000 1.087 109 R HN 0.343 nan 8.270 nan 0.000 0.515 110 G N -0.857 107.962 108.800 0.030 0.000 2.782 110 G HA2 0.659 4.662 3.960 0.071 0.000 0.201 110 G HA3 0.659 4.662 3.960 0.071 0.000 0.201 110 G C -0.238 174.381 174.900 -0.469 0.000 1.374 110 G CA -0.034 45.036 45.100 -0.050 0.000 1.039 110 G HN 0.270 nan 8.290 nan 0.000 0.576 111 G N -1.560 106.741 108.800 -0.831 0.000 2.428 111 G HA2 0.590 4.592 3.960 0.071 0.000 0.304 111 G HA3 0.590 4.592 3.960 0.071 0.000 0.304 111 G C -1.537 172.595 174.900 -1.280 0.000 1.303 111 G CA -0.663 43.549 45.100 -1.480 0.000 0.825 111 G HN 0.964 nan 8.290 nan 0.000 0.484 112 R N -1.437 118.239 120.500 -1.374 0.000 2.673 112 R HA 0.569 4.952 4.340 0.071 0.000 0.281 112 R C -1.706 174.265 176.300 -0.548 0.000 0.991 112 R CA -1.066 54.666 56.100 -0.614 0.000 0.896 112 R CB 1.777 31.931 30.300 -0.244 0.000 1.201 112 R HN 0.468 nan 8.270 nan 0.000 0.457 113 W N 3.317 124.659 121.300 0.070 0.000 2.345 113 W HA 0.304 5.006 4.660 0.070 0.000 0.308 113 W C -0.386 176.276 176.519 0.238 0.000 1.273 113 W CA -0.543 56.941 57.345 0.230 0.000 1.243 113 W CB 1.161 30.811 29.460 0.318 0.000 1.260 113 W HN 0.370 nan 8.180 nan 0.000 0.509 114 L N 6.432 127.907 121.223 0.420 0.000 2.307 114 L HA 0.544 4.927 4.340 0.071 0.000 0.284 114 L C -0.762 176.288 176.870 0.301 0.000 1.023 114 L CA -0.562 54.471 54.840 0.323 0.000 0.810 114 L CB 0.514 42.689 42.059 0.192 0.000 1.231 114 L HN 0.181 nan 8.230 nan 0.000 0.423 115 I N 4.065 124.806 120.570 0.285 0.000 2.362 115 I HA 0.365 4.578 4.170 0.071 0.000 0.289 115 I C 0.031 176.276 176.117 0.213 0.000 0.994 115 I CA -0.353 61.075 61.300 0.213 0.000 1.158 115 I CB 1.366 39.479 38.000 0.187 0.000 1.315 115 I HN 0.670 nan 8.210 nan 0.000 0.451 116 T N 5.577 120.237 114.554 0.176 0.000 2.771 116 T HA 0.800 5.192 4.350 0.071 0.000 0.281 116 T C -0.386 174.401 174.700 0.146 0.000 0.982 116 T CA -0.712 61.477 62.100 0.149 0.000 0.978 116 T CB 1.543 70.480 68.868 0.115 0.000 0.930 116 T HN 0.346 nan 8.240 nan 0.000 0.447 117 L N 3.836 125.138 121.223 0.131 0.000 2.346 117 L HA 0.548 4.930 4.340 0.071 0.000 0.274 117 L C 0.836 177.749 176.870 0.073 0.000 1.007 117 L CA -1.224 53.682 54.840 0.111 0.000 0.818 117 L CB 1.684 43.812 42.059 0.115 0.000 1.284 117 L HN 0.825 nan 8.230 nan 0.000 0.424 118 N N 0.885 119.618 118.700 0.056 0.000 2.405 118 N HA 0.103 4.885 4.740 0.071 0.000 0.269 118 N C 0.435 175.962 175.510 0.028 0.000 1.249 118 N CA -0.725 52.349 53.050 0.040 0.000 0.974 118 N CB 1.315 39.822 38.487 0.035 0.000 1.204 118 N HN 0.487 nan 8.380 nan 0.000 0.565 119 K N -0.251 120.163 120.400 0.022 0.000 2.147 119 K HA -0.122 4.241 4.320 0.071 0.000 0.205 119 K C 1.845 178.451 176.600 0.009 0.000 1.049 119 K CA 1.500 57.797 56.287 0.016 0.000 0.936 119 K CB -0.088 32.422 32.500 0.016 0.000 0.722 119 K HN 0.461 nan 8.250 nan 0.000 0.446 120 Q N 0.456 120.260 119.800 0.007 0.000 2.167 120 Q HA -0.118 4.264 4.340 0.071 0.000 0.202 120 Q C 1.939 177.929 176.000 -0.015 0.000 0.970 120 Q CA 1.459 57.261 55.803 -0.001 0.000 0.855 120 Q CB -0.027 28.712 28.738 0.002 0.000 0.911 120 Q HN 0.586 nan 8.270 nan 0.000 0.438 121 Q N -0.150 119.640 119.800 -0.017 0.000 2.311 121 Q HA -0.043 4.340 4.340 0.071 0.000 0.203 121 Q C 2.029 177.997 176.000 -0.054 0.000 0.954 121 Q CA 0.345 56.116 55.803 -0.053 0.000 0.885 121 Q CB -0.002 28.715 28.738 -0.036 0.000 0.963 121 Q HN 0.221 nan 8.270 nan 0.000 0.471 122 R N 1.176 121.668 120.500 -0.014 0.000 2.083 122 R HA -0.200 4.183 4.340 0.071 0.000 0.237 122 R C 2.261 178.557 176.300 -0.006 0.000 1.137 122 R CA 1.725 57.825 56.100 0.001 0.000 0.951 122 R CB -0.056 30.252 30.300 0.013 0.000 0.851 122 R HN 0.093 nan 8.270 nan 0.000 0.434 123 R N -0.040 120.453 120.500 -0.011 0.000 2.075 123 R HA -0.080 4.303 4.340 0.071 0.000 0.232 123 R C 2.096 178.381 176.300 -0.025 0.000 1.126 123 R CA 2.064 58.159 56.100 -0.009 0.000 0.963 123 R CB -0.115 30.182 30.300 -0.005 0.000 0.858 123 R HN 0.369 nan 8.270 nan 0.000 0.435 124 S N -1.449 114.217 115.700 -0.056 0.000 2.483 124 S HA 0.094 4.607 4.470 0.071 0.000 0.221 124 S C 0.814 175.314 174.600 -0.166 0.000 1.030 124 S CA 0.328 58.480 58.200 -0.081 0.000 0.925 124 S CB 0.529 63.688 63.200 -0.069 0.000 0.795 124 S HN 0.300 nan 8.310 nan 0.000 0.511 125 D N 0.146 120.388 120.400 -0.263 0.000 2.415 125 D HA 0.261 4.944 4.640 0.071 0.000 0.269 125 D C 1.521 177.535 176.300 -0.476 0.000 1.099 125 D CA -0.025 53.602 54.000 -0.622 0.000 0.865 125 D CB -0.198 39.991 40.800 -1.020 0.000 1.359 125 D HN 0.230 nan 8.370 nan 0.000 0.506 126 L N 1.842 122.973 121.223 -0.153 0.000 1.971 126 L HA -0.166 4.216 4.340 0.071 0.000 0.215 126 L C 1.388 178.384 176.870 0.210 0.000 1.072 126 L CA 2.062 56.938 54.840 0.060 0.000 0.758 126 L CB -0.383 41.720 42.059 0.074 0.000 0.889 126 L HN -0.140 nan 8.230 nan 0.000 0.433 127 D N -0.636 119.873 120.400 0.181 0.000 2.117 127 D HA -0.180 4.502 4.640 0.071 0.000 0.198 127 D C 2.235 178.730 176.300 0.325 0.000 0.982 127 D CA 1.602 55.778 54.000 0.292 0.000 0.828 127 D CB -0.255 40.681 40.800 0.227 0.000 0.967 127 D HN 0.551 nan 8.370 nan 0.000 0.464 128 R N 0.347 120.976 120.500 0.215 0.000 2.092 128 R HA -0.061 4.321 4.340 0.071 0.000 0.231 128 R C 2.360 178.896 176.300 0.393 0.000 1.119 128 R CA 0.890 57.134 56.100 0.239 0.000 0.970 128 R CB -1.065 29.326 30.300 0.152 0.000 0.864 128 R HN 0.211 nan 8.270 nan 0.000 0.440 129 F N 0.257 120.325 119.950 0.196 0.000 2.146 129 F HA -0.178 4.390 4.527 0.067 0.000 0.298 129 F C 2.516 178.507 175.800 0.318 0.000 1.096 129 F CA 0.461 58.588 58.000 0.212 0.000 1.275 129 F CB -0.266 38.852 39.000 0.198 0.000 1.008 129 F HN 0.158 nan 8.300 nan 0.000 0.480 130 W N 1.191 122.714 121.300 0.371 0.000 2.379 130 W HA -0.244 4.451 4.660 0.057 0.000 0.307 130 W C 2.236 178.895 176.519 0.233 0.000 1.200 130 W CA 0.865 58.389 57.345 0.299 0.000 1.297 130 W CB -0.415 29.226 29.460 0.301 0.000 1.140 130 W HN 0.038 nan 8.180 nan 0.000 0.507 131 L N 1.981 123.321 121.223 0.194 0.000 2.012 131 L HA -0.247 4.135 4.340 0.071 0.000 0.210 131 L C 2.323 179.115 176.870 -0.130 0.000 1.073 131 L CA 2.736 57.549 54.840 -0.045 0.000 0.748 131 L CB -1.418 40.680 42.059 0.064 0.000 0.891 131 L HN -0.061 nan 8.230 nan 0.000 0.431 132 E N -0.963 119.251 120.200 0.024 0.000 2.118 132 E HA -0.193 4.200 4.350 0.071 0.000 0.195 132 E C 2.018 178.583 176.600 -0.057 0.000 0.992 132 E CA 1.917 58.318 56.400 0.001 0.000 0.804 132 E CB -0.357 29.400 29.700 0.095 0.000 0.741 132 E HN 0.594 nan 8.360 nan 0.000 0.458 133 T N 0.639 115.187 114.554 -0.011 0.000 2.746 133 T HA -0.116 4.276 4.350 0.071 0.000 0.267 133 T C 1.844 176.299 174.700 -0.409 0.000 1.039 133 T CA 1.281 63.333 62.100 -0.080 0.000 1.142 133 T CB -0.270 68.637 68.868 0.065 0.000 0.866 133 T HN 0.130 nan 8.240 nan 0.000 0.444 134 L N 0.496 121.339 121.223 -0.633 0.000 2.012 134 L HA -0.094 4.289 4.340 0.071 0.000 0.210 134 L C 2.526 178.940 176.870 -0.761 0.000 1.073 134 L CA 1.263 55.643 54.840 -0.767 0.000 0.748 134 L CB -0.694 40.922 42.059 -0.738 0.000 0.891 134 L HN 0.265 nan 8.230 nan 0.000 0.431 135 L N -1.274 119.588 121.223 -0.601 0.000 2.083 135 L HA -0.249 4.134 4.340 0.071 0.000 0.209 135 L C 2.749 179.342 176.870 -0.462 0.000 1.083 135 L CA 1.069 55.590 54.840 -0.532 0.000 0.752 135 L CB -0.721 41.143 42.059 -0.326 0.000 0.899 135 L HN 0.415 nan 8.230 nan 0.000 0.433 136 C N -0.178 118.876 119.300 -0.410 0.000 2.429 136 C HA -0.138 4.365 4.460 0.071 0.000 0.277 136 C C 2.754 177.422 174.990 -0.537 0.000 1.262 136 C CA 0.453 59.171 59.018 -0.501 0.000 1.733 136 C CB -0.728 26.772 27.740 -0.400 0.000 2.010 136 C HN 0.401 nan 8.230 nan 0.000 0.483 137 L N 1.270 122.208 121.223 -0.475 0.000 1.973 137 L HA -0.105 4.278 4.340 0.071 0.000 0.208 137 L C 2.540 179.084 176.870 -0.543 0.000 1.073 137 L CA 2.090 56.641 54.840 -0.483 0.000 0.746 137 L CB -1.072 40.495 42.059 -0.822 0.000 0.891 137 L HN 0.423 nan 8.230 nan 0.000 0.433 138 I N -1.792 118.278 120.570 -0.833 0.000 2.361 138 I HA -0.059 4.153 4.170 0.071 0.000 0.251 138 I C 2.106 178.067 176.117 -0.260 0.000 1.133 138 I CA 1.643 62.568 61.300 -0.624 0.000 1.413 138 I CB -0.838 36.673 38.000 -0.815 0.000 1.073 138 I HN 0.140 nan 8.210 nan 0.000 0.424 139 G N 0.143 108.753 108.800 -0.318 0.000 2.920 139 G HA2 0.010 4.013 3.960 0.071 0.000 0.208 139 G HA3 0.010 4.013 3.960 0.071 0.000 0.208 139 G C 0.454 175.260 174.900 -0.158 0.000 1.159 139 G CA 0.016 44.989 45.100 -0.212 0.000 0.784 139 G HN 0.499 nan 8.290 nan 0.000 0.535 140 E N 0.085 120.201 120.200 -0.141 0.000 2.297 140 E HA -0.176 4.216 4.350 0.071 0.000 0.228 140 E C 1.226 177.713 176.600 -0.189 0.000 1.213 140 E CA 0.829 57.178 56.400 -0.085 0.000 0.712 140 E CB -2.135 27.570 29.700 0.008 0.000 1.202 140 E HN 0.467 nan 8.360 nan 0.000 0.376 141 S N -1.221 114.222 115.700 -0.428 0.000 2.595 141 S HA -0.029 4.484 4.470 0.071 0.000 0.235 141 S C 1.007 175.364 174.600 -0.406 0.000 0.974 141 S CA 0.389 58.308 58.200 -0.468 0.000 0.942 141 S CB -0.233 62.611 63.200 -0.593 0.000 0.766 141 S HN 0.340 nan 8.310 nan 0.000 0.536 142 F N 2.123 122.121 119.950 0.080 0.000 2.713 142 F HA 0.208 4.778 4.527 0.072 0.000 0.294 142 F C 0.805 176.743 175.800 0.231 0.000 1.152 142 F CA -0.744 57.374 58.000 0.197 0.000 1.385 142 F CB -0.496 38.625 39.000 0.202 0.000 0.981 142 F HN -0.022 nan 8.300 nan 0.000 0.514 143 D N 0.471 120.993 120.400 0.203 0.000 3.452 143 D HA -0.303 4.380 4.640 0.071 0.000 0.164 143 D C 0.914 177.190 176.300 -0.040 0.000 1.074 143 D CA 1.666 55.706 54.000 0.068 0.000 1.069 143 D CB -0.633 40.210 40.800 0.072 0.000 0.527 143 D HN 0.182 nan 8.370 nan 0.000 0.558 144 D N -0.098 120.146 120.400 -0.259 0.000 2.172 144 D HA -0.182 4.500 4.640 0.071 0.000 0.196 144 D C 1.881 177.928 176.300 -0.422 0.000 0.999 144 D CA 1.773 55.489 54.000 -0.474 0.000 0.856 144 D CB -0.425 39.854 40.800 -0.868 0.000 0.934 144 D HN 0.514 nan 8.370 nan 0.000 0.453 145 Y N 0.422 120.740 120.300 0.030 0.000 2.466 145 Y HA 0.162 4.753 4.550 0.070 0.000 0.272 145 Y C 2.366 178.362 175.900 0.159 0.000 1.169 145 Y CA -0.253 57.892 58.100 0.073 0.000 1.285 145 Y CB 0.306 38.801 38.460 0.058 0.000 1.078 145 Y HN -0.203 nan 8.280 nan 0.000 0.523 146 S N 0.280 116.163 115.700 0.306 0.000 2.419 146 S HA -0.196 4.317 4.470 0.071 0.000 0.235 146 S C 1.341 176.075 174.600 0.223 0.000 1.019 146 S CA 1.506 59.903 58.200 0.327 0.000 0.982 146 S CB -0.247 63.090 63.200 0.229 0.000 0.789 146 S HN 0.496 nan 8.310 nan 0.000 0.490 147 D N 1.046 121.534 120.400 0.147 0.000 2.218 147 D HA -0.053 4.630 4.640 0.071 0.000 0.204 147 D C 1.276 177.649 176.300 0.121 0.000 0.976 147 D CA 0.808 54.869 54.000 0.102 0.000 0.853 147 D CB -0.317 40.520 40.800 0.061 0.000 0.939 147 D HN 0.325 nan 8.370 nan 0.000 0.481 148 D N -0.732 119.763 120.400 0.159 0.000 2.317 148 D HA -0.017 4.665 4.640 0.071 0.000 0.211 148 D C 0.049 176.440 176.300 0.153 0.000 0.966 148 D CA 0.180 54.266 54.000 0.143 0.000 0.876 148 D CB 0.454 41.331 40.800 0.129 0.000 0.927 148 D HN -0.008 nan 8.370 nan 0.000 0.519 149 V N 0.536 120.558 119.914 0.181 0.000 2.555 149 V HA -0.029 4.134 4.120 0.071 0.000 0.286 149 V C 1.114 177.316 176.094 0.181 0.000 1.044 149 V CA -0.234 62.186 62.300 0.200 0.000 1.026 149 V CB 1.540 33.538 31.823 0.292 0.000 0.981 149 V HN 0.314 nan 8.190 nan 0.000 0.480 150 C N 3.101 122.511 119.300 0.183 0.000 2.487 150 C HA 0.640 5.143 4.460 0.071 0.000 0.311 150 C C 1.235 176.150 174.990 -0.126 0.000 1.367 150 C CA 0.518 59.636 59.018 0.166 0.000 1.865 150 C CB -0.317 27.667 27.740 0.406 0.000 2.277 150 C HN 1.098 nan 8.230 nan 0.000 0.521 151 G N -0.653 107.883 108.800 -0.439 0.000 2.348 151 G HA2 0.601 4.604 3.960 0.071 0.000 0.296 151 G HA3 0.601 4.604 3.960 0.071 0.000 0.296 151 G C -2.208 172.328 174.900 -0.606 0.000 1.258 151 G CA 0.368 44.887 45.100 -0.969 0.000 0.868 151 G HN 0.696 nan 8.290 nan 0.000 0.488 152 A N -1.410 121.121 122.820 -0.482 0.000 2.572 152 A HA 0.867 5.230 4.320 0.071 0.000 0.295 152 A C -1.395 176.381 177.584 0.320 0.000 1.072 152 A CA -0.514 51.546 52.037 0.038 0.000 0.691 152 A CB 1.961 21.059 19.000 0.164 0.000 1.291 152 A HN 1.712 nan 8.150 nan 0.000 0.404 153 V N 0.814 120.940 119.914 0.353 0.000 2.709 153 V HA 0.663 4.825 4.120 0.071 0.000 0.308 153 V C -0.618 175.519 176.094 0.071 0.000 1.062 153 V CA -0.704 61.722 62.300 0.211 0.000 0.901 153 V CB 1.601 33.484 31.823 0.101 0.000 1.003 153 V HN 1.064 nan 8.190 nan 0.000 0.425 154 V N 4.671 124.365 119.914 -0.366 0.000 2.417 154 V HA 0.576 4.739 4.120 0.071 0.000 0.291 154 V C -0.407 175.563 176.094 -0.208 0.000 1.024 154 V CA -0.354 61.720 62.300 -0.376 0.000 0.861 154 V CB 1.685 32.981 31.823 -0.878 0.000 0.985 154 V HN 1.025 nan 8.190 nan 0.000 0.436 155 N N 4.841 123.495 118.700 -0.077 0.000 2.425 155 N HA 0.540 5.322 4.740 0.071 0.000 0.268 155 N C -0.995 174.484 175.510 -0.051 0.000 0.991 155 N CA -0.562 52.447 53.050 -0.068 0.000 0.931 155 N CB 2.061 40.539 38.487 -0.015 0.000 1.130 155 N HN 0.501 nan 8.380 nan 0.000 0.493 156 V N 3.365 123.235 119.914 -0.073 0.000 2.385 156 V HA 0.444 4.607 4.120 0.071 0.000 0.269 156 V C 0.113 176.197 176.094 -0.017 0.000 1.043 156 V CA -0.349 61.928 62.300 -0.039 0.000 0.906 156 V CB 0.032 31.824 31.823 -0.052 0.000 0.995 156 V HN 0.630 nan 8.190 nan 0.000 0.467 157 R N 3.082 123.584 120.500 0.003 0.000 2.651 157 R HA 0.580 4.963 4.340 0.071 0.000 0.278 157 R C 0.821 177.132 176.300 0.018 0.000 1.010 157 R CA -0.280 55.827 56.100 0.013 0.000 0.896 157 R CB 1.919 32.230 30.300 0.019 0.000 1.211 157 R HN 0.624 nan 8.270 nan 0.000 0.456 158 A N 2.137 124.969 122.820 0.019 0.000 1.940 158 A HA -0.166 4.197 4.320 0.071 0.000 0.219 158 A C 1.373 178.970 177.584 0.022 0.000 1.176 158 A CA 1.534 53.582 52.037 0.019 0.000 0.631 158 A CB -0.139 18.872 19.000 0.018 0.000 0.814 158 A HN 0.605 nan 8.150 nan 0.000 0.446 159 K N -1.073 119.342 120.400 0.025 0.000 2.487 159 K HA 0.274 4.636 4.320 0.071 0.000 0.192 159 K C 0.197 176.817 176.600 0.032 0.000 1.027 159 K CA 0.466 56.770 56.287 0.027 0.000 1.054 159 K CB -0.073 32.443 32.500 0.028 0.000 0.824 159 K HN 0.616 nan 8.250 nan 0.000 0.510 160 G N 2.011 110.831 108.800 0.034 0.000 2.873 160 G HA2 -0.092 3.911 3.960 0.071 0.000 0.507 160 G HA3 -0.092 3.911 3.960 0.071 0.000 0.507 160 G C -1.417 173.513 174.900 0.050 0.000 1.440 160 G CA -1.081 44.046 45.100 0.044 0.000 1.016 160 G HN -0.011 nan 8.290 nan 0.000 0.615 161 D N 1.186 121.618 120.400 0.054 0.000 2.357 161 D HA 0.475 5.157 4.640 0.071 0.000 0.242 161 D C 0.536 176.892 176.300 0.093 0.000 1.153 161 D CA 0.443 54.478 54.000 0.059 0.000 0.918 161 D CB 1.283 42.117 40.800 0.057 0.000 1.181 161 D HN 0.462 nan 8.370 nan 0.000 0.435 162 K N 0.511 120.971 120.400 0.101 0.000 2.464 162 K HA 0.609 4.972 4.320 0.071 0.000 0.253 162 K C -0.710 176.001 176.600 0.184 0.000 0.933 162 K CA -0.624 55.754 56.287 0.152 0.000 0.801 162 K CB 2.154 34.743 32.500 0.147 0.000 1.271 162 K HN 0.279 nan 8.250 nan 0.000 0.430 163 I N 1.502 122.239 120.570 0.278 0.000 2.608 163 I HA 0.669 4.881 4.170 0.071 0.000 0.295 163 I C -0.963 175.423 176.117 0.448 0.000 1.049 163 I CA -0.856 60.673 61.300 0.381 0.000 1.063 163 I CB 2.182 40.490 38.000 0.514 0.000 1.248 163 I HN 0.681 nan 8.210 nan 0.000 0.424 164 A N 6.296 129.420 122.820 0.506 0.000 2.520 164 A HA 0.759 5.121 4.320 0.071 0.000 0.298 164 A C -1.148 176.742 177.584 0.511 0.000 1.051 164 A CA -0.420 51.940 52.037 0.538 0.000 0.690 164 A CB 1.300 20.640 19.000 0.567 0.000 1.281 164 A HN 0.631 nan 8.150 nan 0.000 0.402 165 I N 2.068 122.889 120.570 0.417 0.000 2.315 165 I HA 0.245 4.457 4.170 0.071 0.000 0.291 165 I C -0.865 175.537 176.117 0.474 0.000 1.006 165 I CA -0.308 61.150 61.300 0.263 0.000 1.265 165 I CB 0.941 38.883 38.000 -0.097 0.000 1.387 165 I HN 0.632 nan 8.210 nan 0.000 0.475 166 W N 5.727 127.101 121.300 0.123 0.000 2.322 166 W HA 0.380 5.086 4.660 0.077 0.000 0.307 166 W C 0.720 177.333 176.519 0.156 0.000 1.220 166 W CA -0.749 56.716 57.345 0.200 0.000 1.210 166 W CB 1.002 30.684 29.460 0.370 0.000 1.223 166 W HN 0.389 nan 8.180 nan 0.000 0.511 167 T N -1.406 113.348 114.554 0.333 0.000 2.940 167 T HA 0.330 4.723 4.350 0.071 0.000 0.288 167 T C 0.620 175.455 174.700 0.225 0.000 1.045 167 T CA -0.448 61.803 62.100 0.252 0.000 1.018 167 T CB 2.049 71.036 68.868 0.198 0.000 1.151 167 T HN 0.293 nan 8.240 nan 0.000 0.529 168 T N -0.494 114.168 114.554 0.180 0.000 3.035 168 T HA 0.155 4.548 4.350 0.071 0.000 0.259 168 T C 0.073 174.843 174.700 0.116 0.000 1.078 168 T CA 0.780 62.981 62.100 0.168 0.000 1.132 168 T CB -0.320 68.636 68.868 0.147 0.000 0.900 168 T HN 0.705 nan 8.240 nan 0.000 0.480 169 E N -0.216 120.033 120.200 0.082 0.000 2.302 169 E HA 0.305 4.698 4.350 0.071 0.000 0.263 169 E C 0.355 176.972 176.600 0.028 0.000 0.897 169 E CA -0.429 56.001 56.400 0.049 0.000 0.809 169 E CB 0.346 30.069 29.700 0.038 0.000 1.270 169 E HN 0.017 nan 8.360 nan 0.000 0.410 170 C N 4.575 123.913 119.300 0.063 0.000 2.419 170 C HA 0.013 4.515 4.460 0.071 0.000 0.281 170 C C 1.482 176.543 174.990 0.118 0.000 1.336 170 C CA 0.790 59.888 59.018 0.133 0.000 1.770 170 C CB -0.433 27.390 27.740 0.139 0.000 1.929 170 C HN 0.683 nan 8.230 nan 0.000 0.509 171 E N 0.742 120.978 120.200 0.060 0.000 2.435 171 E HA 0.047 4.440 4.350 0.071 0.000 0.195 171 E C 0.178 176.794 176.600 0.027 0.000 1.029 171 E CA 0.310 56.747 56.400 0.062 0.000 0.865 171 E CB -0.556 29.162 29.700 0.030 0.000 0.833 171 E HN 0.643 nan 8.360 nan 0.000 0.510 172 N N 2.013 120.690 118.700 -0.038 0.000 2.819 172 N HA 0.053 4.835 4.740 0.071 0.000 0.284 172 N C 0.938 176.315 175.510 -0.222 0.000 1.196 172 N CA 0.069 53.063 53.050 -0.094 0.000 1.114 172 N CB 0.150 38.588 38.487 -0.081 0.000 1.437 172 N HN 0.110 nan 8.380 nan 0.000 0.518 173 R N 0.686 121.109 120.500 -0.128 0.000 2.103 173 R HA -0.189 4.193 4.340 0.071 0.000 0.242 173 R C 1.686 177.806 176.300 -0.299 0.000 1.142 173 R CA 1.304 57.301 56.100 -0.172 0.000 0.960 173 R CB 0.075 30.438 30.300 0.104 0.000 0.858 173 R HN 0.534 nan 8.270 nan 0.000 0.439 174 E N 0.252 120.306 120.200 -0.244 0.000 2.072 174 E HA -0.147 4.246 4.350 0.071 0.000 0.190 174 E C 2.002 178.201 176.600 -0.669 0.000 0.982 174 E CA 0.928 57.132 56.400 -0.327 0.000 0.803 174 E CB 0.000 29.577 29.700 -0.204 0.000 0.755 174 E HN 0.373 nan 8.360 nan 0.000 0.453 175 A N 0.558 122.932 122.820 -0.745 0.000 1.883 175 A HA -0.164 4.198 4.320 0.071 0.000 0.217 175 A C 2.405 179.691 177.584 -0.497 0.000 1.186 175 A CA 1.586 53.115 52.037 -0.847 0.000 0.624 175 A CB -0.805 18.004 19.000 -0.318 0.000 0.822 175 A HN 0.222 nan 8.150 nan 0.000 0.444 176 V N -0.203 119.409 119.914 -0.503 0.000 2.343 176 V HA -0.220 3.943 4.120 0.071 0.000 0.247 176 V C 2.759 178.707 176.094 -0.244 0.000 1.051 176 V CA 2.471 64.446 62.300 -0.541 0.000 1.036 176 V CB -1.196 29.842 31.823 -1.307 0.000 0.654 176 V HN 0.640 nan 8.190 nan 0.000 0.451 177 T N -1.336 113.012 114.554 -0.343 0.000 2.737 177 T HA -0.223 4.169 4.350 0.071 0.000 0.265 177 T C 1.851 176.453 174.700 -0.163 0.000 1.038 177 T CA 1.918 63.930 62.100 -0.148 0.000 1.144 177 T CB -0.365 68.434 68.868 -0.115 0.000 0.866 177 T HN 0.669 nan 8.240 nan 0.000 0.434 178 H N 1.065 119.970 119.070 -0.276 0.000 2.319 178 H HA 0.005 4.603 4.556 0.071 0.000 0.299 178 H C 2.035 177.260 175.328 -0.171 0.000 1.092 178 H CA 1.587 57.531 56.048 -0.174 0.000 1.302 178 H CB -0.518 29.166 29.762 -0.129 0.000 1.373 178 H HN 0.298 nan 8.280 nan 0.000 0.497 179 I N -0.088 120.338 120.570 -0.241 0.000 2.127 179 I HA -0.259 3.953 4.170 0.071 0.000 0.241 179 I C 2.808 178.516 176.117 -0.681 0.000 1.075 179 I CA 1.404 62.356 61.300 -0.580 0.000 1.334 179 I CB -0.747 36.916 38.000 -0.562 0.000 1.040 179 I HN 0.504 nan 8.210 nan 0.000 0.405 180 G N 0.593 108.872 108.800 -0.869 0.000 2.476 180 G HA2 -0.256 3.746 3.960 0.071 0.000 0.218 180 G HA3 -0.256 3.746 3.960 0.071 0.000 0.218 180 G C 1.809 176.222 174.900 -0.812 0.000 1.164 180 G CA 0.706 44.831 45.100 -1.624 0.000 0.768 180 G HN 0.316 nan 8.290 nan 0.000 0.560 181 R N -0.401 119.784 120.500 -0.524 0.000 2.075 181 R HA 0.036 4.418 4.340 0.071 0.000 0.232 181 R C 2.684 178.839 176.300 -0.242 0.000 1.126 181 R CA 1.000 56.904 56.100 -0.327 0.000 0.963 181 R CB -0.460 29.696 30.300 -0.240 0.000 0.858 181 R HN 0.306 nan 8.270 nan 0.000 0.435 182 V N 0.242 120.015 119.914 -0.235 0.000 2.358 182 V HA -0.257 3.905 4.120 0.071 0.000 0.246 182 V C 1.979 178.126 176.094 0.088 0.000 1.047 182 V CA 1.560 63.823 62.300 -0.061 0.000 1.035 182 V CB -0.642 31.200 31.823 0.032 0.000 0.658 182 V HN 0.271 nan 8.190 nan 0.000 0.452 183 Y N 1.546 121.816 120.300 -0.049 0.000 2.097 183 Y HA -0.271 4.320 4.550 0.068 0.000 0.282 183 Y C 2.620 178.423 175.900 -0.161 0.000 1.152 183 Y CA 2.119 60.194 58.100 -0.040 0.000 1.136 183 Y CB -0.584 37.787 38.460 -0.149 0.000 0.975 183 Y HN 0.227 nan 8.280 nan 0.000 0.498 184 K N 0.192 120.425 120.400 -0.278 0.000 2.044 184 K HA -0.257 4.105 4.320 0.071 0.000 0.210 184 K C 2.278 178.742 176.600 -0.227 0.000 1.049 184 K CA 1.908 57.994 56.287 -0.334 0.000 0.927 184 K CB -0.380 31.947 32.500 -0.288 0.000 0.713 184 K HN 0.375 nan 8.250 nan 0.000 0.443 185 E N 0.830 120.941 120.200 -0.149 0.000 2.051 185 E HA -0.228 4.165 4.350 0.071 0.000 0.192 185 E C 1.970 178.520 176.600 -0.084 0.000 0.991 185 E CA 1.197 57.538 56.400 -0.098 0.000 0.799 185 E CB -0.027 29.629 29.700 -0.074 0.000 0.748 185 E HN 0.227 nan 8.360 nan 0.000 0.449 186 R N 0.256 120.717 120.500 -0.066 0.000 2.120 186 R HA -0.034 4.348 4.340 0.071 0.000 0.234 186 R C 2.545 178.797 176.300 -0.080 0.000 1.123 186 R CA 0.646 56.720 56.100 -0.044 0.000 0.975 186 R CB -0.584 29.723 30.300 0.013 0.000 0.866 186 R HN 0.340 nan 8.270 nan 0.000 0.446 187 L N -0.697 120.402 121.223 -0.207 0.000 2.395 187 L HA 0.051 4.434 4.340 0.071 0.000 0.218 187 L C 1.175 177.946 176.870 -0.164 0.000 1.130 187 L CA 0.804 55.434 54.840 -0.350 0.000 0.826 187 L CB -0.272 41.289 42.059 -0.830 0.000 0.941 187 L HN 0.387 nan 8.230 nan 0.000 0.451 188 G N 0.741 109.475 108.800 -0.110 0.000 2.147 188 G HA2 -0.271 3.731 3.960 0.071 0.000 0.244 188 G HA3 -0.271 3.731 3.960 0.071 0.000 0.244 188 G C 0.165 175.056 174.900 -0.016 0.000 1.005 188 G CA -0.268 44.815 45.100 -0.028 0.000 0.713 188 G HN 0.213 nan 8.290 nan 0.000 0.515 189 L N 0.806 121.980 121.223 -0.083 0.000 2.455 189 L HA 0.278 4.660 4.340 0.071 0.000 0.272 189 L C -1.346 175.508 176.870 -0.026 0.000 1.174 189 L CA -1.721 53.091 54.840 -0.045 0.000 0.869 189 L CB 0.377 42.366 42.059 -0.116 0.000 1.130 189 L HN -0.049 nan 8.230 nan 0.000 0.474 190 P HA 0.015 nan 4.420 nan 0.000 0.265 190 P C -2.001 175.293 177.300 -0.009 0.000 1.187 190 P CA -0.856 62.246 63.100 0.004 0.000 0.766 190 P CB 0.113 31.825 31.700 0.019 0.000 0.820 191 P HA -0.223 nan 4.420 nan 0.000 0.217 191 P C 1.228 178.524 177.300 -0.006 0.000 1.148 191 P CA 1.771 64.861 63.100 -0.016 0.000 0.828 191 P CB -0.187 31.506 31.700 -0.012 0.000 0.783 192 K N -0.992 119.410 120.400 0.004 0.000 2.362 192 K HA -0.047 4.315 4.320 0.071 0.000 0.200 192 K C 0.475 177.085 176.600 0.017 0.000 1.046 192 K CA 0.774 57.068 56.287 0.011 0.000 0.952 192 K CB -0.310 32.199 32.500 0.014 0.000 0.753 192 K HN 0.047 nan 8.250 nan 0.000 0.466 193 I N 3.541 124.119 120.570 0.014 0.000 2.322 193 I HA 0.093 4.306 4.170 0.071 0.000 0.292 193 I C -0.181 175.948 176.117 0.020 0.000 1.060 193 I CA -0.827 60.487 61.300 0.023 0.000 1.309 193 I CB 0.974 38.990 38.000 0.026 0.000 1.415 193 I HN -0.137 nan 8.210 nan 0.000 0.492 194 V N 7.887 127.826 119.914 0.040 0.000 2.465 194 V HA 0.411 4.574 4.120 0.071 0.000 0.279 194 V C 0.406 176.556 176.094 0.093 0.000 1.045 194 V CA -0.609 61.728 62.300 0.062 0.000 0.938 194 V CB 1.549 33.415 31.823 0.071 0.000 0.986 194 V HN 0.603 nan 8.190 nan 0.000 0.467 195 I N 1.629 122.279 120.570 0.132 0.000 2.648 195 I HA 0.993 5.206 4.170 0.071 0.000 0.304 195 I C 0.332 176.690 176.117 0.403 0.000 1.009 195 I CA -0.529 60.904 61.300 0.223 0.000 1.114 195 I CB 2.085 40.194 38.000 0.181 0.000 1.293 195 I HN 0.612 nan 8.210 nan 0.000 0.449 196 G N 2.814 111.835 108.800 0.368 0.000 2.454 196 G HA2 0.505 4.508 3.960 0.071 0.000 0.329 196 G HA3 0.505 4.508 3.960 0.071 0.000 0.329 196 G C -2.128 172.866 174.900 0.158 0.000 1.177 196 G CA -0.612 44.658 45.100 0.284 0.000 0.951 196 G HN 0.702 nan 8.290 nan 0.000 0.485 197 Y N 0.545 120.638 120.300 -0.345 0.000 2.335 197 Y HA 0.517 5.109 4.550 0.070 0.000 0.338 197 Y C 0.119 175.817 175.900 -0.336 0.000 0.977 197 Y CA -0.673 57.025 58.100 -0.671 0.000 1.114 197 Y CB 1.462 39.112 38.460 -1.350 0.000 1.182 197 Y HN 0.449 nan 8.280 nan 0.000 0.463 198 Q N 3.949 123.381 119.800 -0.613 0.000 2.333 198 Q HA 0.366 4.749 4.340 0.071 0.000 0.267 198 Q C -0.603 174.977 176.000 -0.701 0.000 1.012 198 Q CA -1.104 54.422 55.803 -0.461 0.000 0.824 198 Q CB 1.922 30.471 28.738 -0.316 0.000 1.290 198 Q HN 0.783 nan 8.270 nan 0.000 0.449 199 S N 1.489 116.911 115.700 -0.463 0.000 2.564 199 S HA 0.068 4.581 4.470 0.071 0.000 0.278 199 S C 0.693 174.978 174.600 -0.525 0.000 1.333 199 S CA -0.344 57.567 58.200 -0.482 0.000 1.048 199 S CB 0.573 63.618 63.200 -0.258 0.000 0.900 199 S HN 0.618 nan 8.310 nan 0.000 0.505 200 H N 3.254 122.009 119.070 -0.524 0.000 2.353 200 H HA -0.027 4.572 4.556 0.070 0.000 0.300 200 H C 2.499 177.309 175.328 -0.864 0.000 1.090 200 H CA 1.790 57.356 56.048 -0.802 0.000 1.327 200 H CB -1.165 28.141 29.762 -0.760 0.000 1.383 200 H HN 0.836 nan 8.280 nan 0.000 0.508 201 A N 1.552 124.116 122.820 -0.427 0.000 1.884 201 A HA -0.245 4.117 4.320 0.071 0.000 0.219 201 A C 2.135 179.497 177.584 -0.369 0.000 1.197 201 A CA 2.286 54.104 52.037 -0.365 0.000 0.637 201 A CB -0.496 18.369 19.000 -0.224 0.000 0.827 201 A HN 0.330 nan 8.150 nan 0.000 0.450 202 D N -0.732 119.475 120.400 -0.321 0.000 2.097 202 D HA -0.091 4.592 4.640 0.071 0.000 0.195 202 D C 2.095 178.211 176.300 -0.307 0.000 0.989 202 D CA 1.905 55.743 54.000 -0.271 0.000 0.827 202 D CB -0.946 39.719 40.800 -0.225 0.000 0.966 202 D HN 0.444 nan 8.370 nan 0.000 0.456 203 T N 0.819 115.142 114.554 -0.385 0.000 2.759 203 T HA -0.142 4.250 4.350 0.071 0.000 0.269 203 T C 2.011 176.419 174.700 -0.488 0.000 1.042 203 T CA 1.522 63.404 62.100 -0.364 0.000 1.140 203 T CB -0.338 68.338 68.868 -0.320 0.000 0.864 203 T HN 0.216 nan 8.240 nan 0.000 0.455 204 A N 1.692 123.989 122.820 -0.872 0.000 1.972 204 A HA -0.107 4.255 4.320 0.071 0.000 0.219 204 A C 2.482 179.860 177.584 -0.344 0.000 1.169 204 A CA 2.004 53.491 52.037 -0.917 0.000 0.635 204 A CB -0.895 17.509 19.000 -0.993 0.000 0.810 204 A HN 0.631 nan 8.150 nan 0.000 0.446 205 T N -4.043 110.348 114.554 -0.272 0.000 3.086 205 T HA 0.341 4.733 4.350 0.071 0.000 0.250 205 T C 0.931 175.563 174.700 -0.113 0.000 1.074 205 T CA 0.478 62.484 62.100 -0.155 0.000 0.988 205 T CB 0.264 69.047 68.868 -0.142 0.000 0.988 205 T HN 0.454 nan 8.240 nan 0.000 0.530 206 K N 1.037 121.363 120.400 -0.123 0.000 3.224 206 K HA 0.635 4.998 4.320 0.071 0.000 0.302 206 K C -0.340 176.230 176.600 -0.049 0.000 0.977 206 K CA -0.396 55.843 56.287 -0.079 0.000 1.343 206 K CB 1.012 33.460 32.500 -0.087 0.000 3.431 206 K HN 0.241 nan 8.250 nan 0.000 1.096 207 S N -1.533 114.144 115.700 -0.038 0.000 2.656 207 S HA 0.370 4.883 4.470 0.071 0.000 0.273 207 S C 0.826 175.424 174.600 -0.004 0.000 1.168 207 S CA -0.438 57.760 58.200 -0.003 0.000 0.817 207 S CB 1.088 64.291 63.200 0.005 0.000 1.146 207 S HN 0.557 nan 8.310 nan 0.000 0.475 208 G N 0.669 109.485 108.800 0.026 0.000 2.448 208 G HA2 -0.006 3.997 3.960 0.071 0.000 0.219 208 G HA3 -0.006 3.997 3.960 0.071 0.000 0.219 208 G C 1.010 175.921 174.900 0.018 0.000 1.127 208 G CA 0.996 46.115 45.100 0.031 0.000 0.766 208 G HN 1.408 nan 8.290 nan 0.000 0.552 209 S N -0.720 114.989 115.700 0.016 0.000 2.602 209 S HA 0.203 4.715 4.470 0.071 0.000 0.240 209 S C 1.332 175.932 174.600 0.000 0.000 0.992 209 S CA 0.657 58.865 58.200 0.014 0.000 0.971 209 S CB 0.346 63.560 63.200 0.023 0.000 0.855 209 S HN 0.336 nan 8.310 nan 0.000 0.481 210 T N -2.633 111.913 114.554 -0.013 0.000 2.986 210 T HA 0.224 4.617 4.350 0.071 0.000 0.264 210 T C 0.584 175.258 174.700 -0.042 0.000 0.964 210 T CA 0.277 62.363 62.100 -0.024 0.000 0.895 210 T CB 0.269 69.122 68.868 -0.024 0.000 1.163 210 T HN 0.293 nan 8.240 nan 0.000 0.517 211 T N 1.894 116.416 114.554 -0.053 0.000 2.869 211 T HA 0.411 4.803 4.350 0.071 0.000 0.295 211 T C -0.245 174.409 174.700 -0.076 0.000 0.987 211 T CA -0.454 61.597 62.100 -0.082 0.000 1.109 211 T CB 0.599 69.396 68.868 -0.119 0.000 0.932 211 T HN 0.246 nan 8.240 nan 0.000 0.518 212 K N 3.317 123.664 120.400 -0.088 0.000 2.098 212 K HA 0.320 4.683 4.320 0.071 0.000 0.257 212 K C 0.131 176.676 176.600 -0.092 0.000 0.999 212 K CA -0.879 55.361 56.287 -0.078 0.000 0.924 212 K CB 0.447 32.901 32.500 -0.077 0.000 1.028 212 K HN 0.602 nan 8.250 nan 0.000 0.466 213 N N 2.151 120.809 118.700 -0.070 0.000 2.488 213 N HA 0.090 4.873 4.740 0.071 0.000 0.274 213 N C 0.638 176.078 175.510 -0.118 0.000 1.111 213 N CA -0.093 52.918 53.050 -0.065 0.000 0.974 213 N CB 1.121 39.604 38.487 -0.005 0.000 1.089 213 N HN 0.360 nan 8.380 nan 0.000 0.465 214 R N 1.201 121.616 120.500 -0.141 0.000 2.127 214 R HA 0.196 4.579 4.340 0.071 0.000 0.217 214 R C -0.115 175.775 176.300 -0.682 0.000 1.074 214 R CA 0.851 56.731 56.100 -0.367 0.000 0.991 214 R CB 0.022 30.148 30.300 -0.290 0.000 0.895 214 R HN 0.448 nan 8.270 nan 0.000 0.450 215 F N -0.902 118.991 119.950 -0.095 0.000 2.626 215 F HA 0.412 4.982 4.527 0.072 0.000 0.311 215 F C -0.085 175.747 175.800 0.054 0.000 1.088 215 F CA -1.453 56.508 58.000 -0.065 0.000 0.949 215 F CB 1.713 40.604 39.000 -0.182 0.000 1.322 215 F HN -0.323 nan 8.300 nan 0.000 0.461 216 V N -0.387 119.760 119.914 0.388 0.000 3.040 216 V HA 0.987 5.149 4.120 0.071 0.000 0.312 216 V C -1.384 174.968 176.094 0.430 0.000 1.115 216 V CA -0.788 61.759 62.300 0.412 0.000 0.998 216 V CB 1.593 33.546 31.823 0.217 0.000 1.042 216 V HN 0.695 nan 8.190 nan 0.000 0.433 217 V N 0.000 120.101 119.914 0.312 0.000 2.409 217 V HA 0.000 4.163 4.120 0.071 0.000 0.244 217 V CA 0.000 62.334 62.300 0.057 0.000 1.235 217 V CB 0.000 31.666 31.823 -0.261 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556