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 2zfp_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.054 0.000 1.063 16 I CA 0.000 61.335 61.300 0.058 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.158 125.110 119.914 0.063 0.000 2.384 17 V HA 0.471 4.562 4.120 -0.048 0.000 0.287 17 V C 0.669 176.798 176.094 0.058 0.000 1.020 17 V CA -0.361 61.972 62.300 0.056 0.000 0.850 17 V CB 1.410 33.267 31.823 0.056 0.000 0.987 17 V HN 0.874 nan 8.190 nan 0.000 0.436 18 E N 1.828 122.055 120.200 0.044 0.000 2.637 18 E HA -0.172 4.149 4.350 -0.048 0.000 0.265 18 E C 0.620 177.247 176.600 0.046 0.000 1.073 18 E CA 0.936 57.361 56.400 0.040 0.000 0.778 18 E CB -0.883 28.843 29.700 0.043 0.000 1.362 18 E HN 0.997 nan 8.360 nan 0.000 0.413 19 G N 0.087 108.911 108.800 0.039 0.000 2.532 19 G HA2 0.628 4.559 3.960 -0.048 0.000 0.291 19 G HA3 0.628 4.559 3.960 -0.048 0.000 0.291 19 G C 0.014 174.923 174.900 0.015 0.000 1.349 19 G CA 0.378 45.497 45.100 0.031 0.000 1.038 19 G HN 0.310 nan 8.290 nan 0.000 0.518 20 S N -1.254 114.447 115.700 0.003 0.000 2.627 20 S HA 0.469 4.910 4.470 -0.048 0.000 0.283 20 S C -1.357 173.232 174.600 -0.019 0.000 1.127 20 S CA -0.823 57.375 58.200 -0.002 0.000 0.863 20 S CB 2.038 65.240 63.200 0.004 0.000 1.121 20 S HN 0.349 nan 8.310 nan 0.000 0.479 21 D N 1.947 122.340 120.400 -0.011 0.000 2.487 21 D HA 0.444 5.056 4.640 -0.048 0.000 0.243 21 D C 0.549 176.852 176.300 0.005 0.000 1.154 21 D CA 0.670 54.663 54.000 -0.011 0.000 0.876 21 D CB 0.667 41.479 40.800 0.019 0.000 1.161 21 D HN 0.867 nan 8.370 nan 0.000 0.478 22 A N 3.319 126.139 122.820 -0.000 0.000 2.462 22 A HA 0.096 4.388 4.320 -0.048 0.000 0.243 22 A C 0.579 178.215 177.584 0.087 0.000 1.076 22 A CA -0.212 51.832 52.037 0.012 0.000 0.773 22 A CB 0.181 19.162 19.000 -0.032 0.000 1.010 22 A HN 0.562 nan 8.150 nan 0.000 0.493 23 E N 1.019 121.211 120.200 -0.012 0.000 2.390 23 E HA 0.163 4.484 4.350 -0.048 0.000 0.261 23 E C -0.054 176.469 176.600 -0.128 0.000 1.076 23 E CA -0.493 55.876 56.400 -0.052 0.000 0.905 23 E CB 0.459 30.119 29.700 -0.065 0.000 0.984 23 E HN 0.480 nan 8.360 nan 0.000 0.427 24 I N 2.097 122.539 120.570 -0.214 0.000 2.752 24 I HA -0.059 4.082 4.170 -0.048 0.000 0.289 24 I C 1.610 177.645 176.117 -0.137 0.000 1.197 24 I CA 1.128 62.271 61.300 -0.262 0.000 1.432 24 I CB -0.494 37.380 38.000 -0.210 0.000 1.359 24 I HN 0.922 nan 8.210 nan 0.000 0.571 25 G N 5.278 114.015 108.800 -0.105 0.000 2.184 25 G HA2 -0.360 3.571 3.960 -0.048 0.000 0.264 25 G HA3 -0.360 3.571 3.960 -0.048 0.000 0.264 25 G C 1.042 175.773 174.900 -0.283 0.000 0.975 25 G CA 0.630 45.636 45.100 -0.156 0.000 0.642 25 G HN 0.591 nan 8.290 nan 0.000 0.536 26 M N -0.005 119.427 119.600 -0.279 0.000 2.229 26 M HA 0.164 4.616 4.480 -0.048 0.000 0.264 26 M C 1.327 177.258 176.300 -0.614 0.000 1.063 26 M CA 1.880 56.966 55.300 -0.357 0.000 1.114 26 M CB 0.189 32.643 32.600 -0.243 0.000 1.387 26 M HN 0.213 nan 8.290 nan 0.000 0.420 27 S N 0.277 115.581 115.700 -0.659 0.000 2.128 27 S HA 0.317 4.758 4.470 -0.048 0.000 0.157 27 S C -1.994 171.966 174.600 -1.067 0.000 1.650 27 S CA -1.249 56.336 58.200 -1.025 0.000 1.269 27 S CB 0.628 63.474 63.200 -0.589 0.000 1.227 27 S HN 0.223 nan 8.310 nan 0.000 0.405 28 P HA 0.065 nan 4.420 nan 0.000 0.242 28 P C 0.518 177.629 177.300 -0.316 0.000 1.197 28 P CA 0.238 62.998 63.100 -0.566 0.000 0.765 28 P CB -0.264 31.186 31.700 -0.417 0.000 0.936 29 W N -0.947 120.338 121.300 -0.026 0.000 3.211 29 W HA 0.401 5.038 4.660 -0.039 0.000 0.292 29 W C 0.653 177.199 176.519 0.045 0.000 1.268 29 W CA -0.566 56.779 57.345 0.001 0.000 1.702 29 W CB -1.324 28.128 29.460 -0.013 0.000 1.092 29 W HN -0.149 nan 8.180 nan 0.000 0.643 30 Q N 2.299 122.118 119.800 0.032 0.000 2.289 30 Q HA 0.293 4.604 4.340 -0.048 0.000 0.273 30 Q C -0.667 175.474 176.000 0.235 0.000 1.029 30 Q CA 0.266 56.141 55.803 0.121 0.000 0.896 30 Q CB 0.868 29.562 28.738 -0.074 0.000 1.182 30 Q HN 0.104 nan 8.270 nan 0.000 0.385 31 V N 5.460 125.547 119.914 0.288 0.000 2.715 31 V HA 0.450 4.541 4.120 -0.048 0.000 0.310 31 V C -0.330 175.989 176.094 0.375 0.000 1.054 31 V CA -0.919 61.556 62.300 0.293 0.000 0.928 31 V CB 1.924 33.882 31.823 0.226 0.000 1.007 31 V HN 0.936 nan 8.190 nan 0.000 0.437 32 M N 4.350 124.111 119.600 0.268 0.000 2.114 32 M HA 0.526 4.977 4.480 -0.048 0.000 0.332 32 M C -1.242 175.151 176.300 0.156 0.000 1.014 32 M CA -0.715 54.695 55.300 0.184 0.000 0.956 32 M CB 1.090 33.580 32.600 -0.183 0.000 1.551 32 M HN 0.636 nan 8.290 nan 0.000 0.427 33 L N 5.886 127.214 121.223 0.175 0.000 2.433 33 L HA 0.268 4.579 4.340 -0.048 0.000 0.275 33 L C -1.357 175.623 176.870 0.184 0.000 1.128 33 L CA 0.382 55.311 54.840 0.148 0.000 0.875 33 L CB 0.192 42.316 42.059 0.107 0.000 1.171 33 L HN 0.680 nan 8.230 nan 0.000 0.463 34 F N 5.178 125.124 119.950 -0.007 0.000 2.495 34 F HA 0.509 5.020 4.527 -0.028 0.000 0.327 34 F C 0.337 176.123 175.800 -0.022 0.000 1.103 34 F CA -0.773 57.210 58.000 -0.028 0.000 0.949 34 F CB 1.055 40.027 39.000 -0.046 0.000 1.142 34 F HN 0.438 nan 8.300 nan 0.000 0.457 35 R N 2.230 122.307 120.500 -0.705 0.000 2.517 35 R HA 0.323 4.634 4.340 -0.048 0.000 0.250 35 R C -0.382 175.514 176.300 -0.674 0.000 1.213 35 R CA -0.574 55.201 56.100 -0.541 0.000 1.146 35 R CB 1.234 31.288 30.300 -0.409 0.000 1.279 35 R HN 0.651 nan 8.270 nan 0.000 0.597 36 S N 1.796 117.417 115.700 -0.132 0.000 2.506 36 S HA 0.136 4.577 4.470 -0.048 0.000 0.291 36 S C -1.916 172.622 174.600 -0.103 0.000 1.230 36 S CA -1.313 56.827 58.200 -0.100 0.000 1.107 36 S CB 0.112 63.275 63.200 -0.062 0.000 0.942 36 S HN 0.348 nan 8.310 nan 0.000 0.502 37 P HA 0.168 nan 4.420 nan 0.000 0.280 37 P C -0.787 176.397 177.300 -0.193 0.000 1.244 37 P CA -0.532 62.503 63.100 -0.109 0.000 0.784 37 P CB 0.458 32.111 31.700 -0.079 0.000 0.913 38 Q N 2.376 122.070 119.800 -0.177 0.000 2.320 38 Q HA 0.008 4.319 4.340 -0.048 0.000 0.311 38 Q C 0.380 176.166 176.000 -0.357 0.000 1.083 38 Q CA 1.158 56.781 55.803 -0.300 0.000 1.001 38 Q CB -0.009 28.789 28.738 0.099 0.000 1.074 38 Q HN 0.601 nan 8.270 nan 0.000 0.379 39 E N 0.998 120.659 120.200 -0.897 0.000 2.403 39 E HA 0.284 4.605 4.350 -0.048 0.000 0.280 39 E C -1.594 174.823 176.600 -0.305 0.000 1.101 39 E CA -0.984 55.218 56.400 -0.330 0.000 0.856 39 E CB 0.416 30.008 29.700 -0.181 0.000 1.303 39 E HN 0.324 nan 8.360 nan 0.000 0.441 40 L N 2.015 123.267 121.223 0.048 0.000 2.410 40 L HA 0.237 4.549 4.340 -0.048 0.000 0.273 40 L C -0.294 176.596 176.870 0.034 0.000 1.144 40 L CA 0.107 55.017 54.840 0.116 0.000 0.863 40 L CB 0.465 42.593 42.059 0.114 0.000 1.140 40 L HN 0.821 nan 8.230 nan 0.000 0.463 41 L N 3.956 125.206 121.223 0.045 0.000 2.470 41 L HA 0.258 4.569 4.340 -0.048 0.000 0.219 41 L C 0.002 176.913 176.870 0.068 0.000 1.071 41 L CA 0.190 55.044 54.840 0.024 0.000 0.850 41 L CB 0.390 42.446 42.059 -0.006 0.000 1.040 41 L HN 0.794 nan 8.230 nan 0.000 0.475 42 c N -2.342 116.326 118.600 0.114 0.000 2.741 42 c HA 0.359 4.900 4.570 -0.048 0.000 0.309 42 c C 0.313 174.516 174.090 0.189 0.000 1.231 42 c CA -1.207 55.199 56.329 0.128 0.000 1.177 42 c CB 0.080 42.628 42.510 0.062 0.000 1.285 42 c HN 0.434 nan 8.230 nan 0.000 0.487 43 G N 0.522 109.443 108.800 0.201 0.000 2.547 43 G HA2 0.930 4.861 3.960 -0.048 0.000 0.291 43 G HA3 0.930 4.861 3.960 -0.048 0.000 0.291 43 G C -0.337 174.683 174.900 0.200 0.000 1.211 43 G CA 0.505 45.754 45.100 0.249 0.000 0.950 43 G HN 1.981 nan 8.290 nan 0.000 0.504 44 A N -0.950 122.004 122.820 0.223 0.000 2.511 44 A HA 0.842 5.134 4.320 -0.048 0.000 0.293 44 A C -0.368 177.353 177.584 0.229 0.000 1.098 44 A CA 0.201 52.359 52.037 0.202 0.000 0.643 44 A CB 0.967 20.078 19.000 0.184 0.000 1.302 44 A HN 2.166 nan 8.150 nan 0.000 0.446 45 S N -0.818 115.018 115.700 0.226 0.000 2.588 45 S HA 0.715 5.156 4.470 -0.048 0.000 0.275 45 S C -1.451 173.290 174.600 0.234 0.000 1.130 45 S CA -0.567 57.783 58.200 0.251 0.000 0.855 45 S CB 1.481 64.826 63.200 0.241 0.000 1.116 45 S HN 1.914 nan 8.310 nan 0.000 0.472 46 L N 2.768 124.141 121.223 0.250 0.000 2.257 46 L HA 0.590 4.901 4.340 -0.048 0.000 0.290 46 L C 0.322 177.295 176.870 0.171 0.000 1.044 46 L CA -0.465 54.505 54.840 0.216 0.000 0.810 46 L CB 0.564 42.745 42.059 0.202 0.000 1.193 46 L HN 0.851 nan 8.230 nan 0.000 0.425 47 I N 1.426 122.100 120.570 0.174 0.000 4.082 47 I HA 0.461 4.602 4.170 -0.048 0.000 0.337 47 I C 0.180 176.373 176.117 0.127 0.000 1.352 47 I CA 0.228 61.598 61.300 0.116 0.000 1.097 47 I CB 0.077 38.147 38.000 0.116 0.000 1.048 47 I HN 0.586 nan 8.210 nan 0.000 0.393 48 S N 0.306 116.126 115.700 0.200 0.000 2.656 48 S HA 0.141 4.582 4.470 -0.048 0.000 0.265 48 S C -0.124 174.685 174.600 0.347 0.000 1.132 48 S CA -0.026 58.329 58.200 0.259 0.000 0.819 48 S CB 0.762 64.137 63.200 0.291 0.000 1.119 48 S HN 0.281 nan 8.310 nan 0.000 0.476 49 D N -0.140 120.505 120.400 0.407 0.000 2.347 49 D HA 0.086 4.698 4.640 -0.048 0.000 0.215 49 D C 1.425 177.827 176.300 0.170 0.000 0.976 49 D CA 1.192 55.403 54.000 0.352 0.000 0.884 49 D CB -0.375 40.451 40.800 0.044 0.000 0.915 49 D HN 0.769 nan 8.370 nan 0.000 0.526 50 R N -0.686 119.899 120.500 0.141 0.000 2.446 50 R HA 0.341 4.652 4.340 -0.048 0.000 0.254 50 R C -0.198 176.003 176.300 -0.166 0.000 0.918 50 R CA -0.191 55.874 56.100 -0.058 0.000 1.069 50 R CB -0.764 29.427 30.300 -0.181 0.000 1.194 50 R HN 0.162 nan 8.270 nan 0.000 0.534 51 W N -0.738 120.626 121.300 0.106 0.000 2.632 51 W HA 0.662 5.294 4.660 -0.048 0.000 0.328 51 W C -0.667 175.919 176.519 0.112 0.000 1.044 51 W CA -0.971 56.433 57.345 0.099 0.000 1.225 51 W CB 2.315 31.818 29.460 0.071 0.000 1.396 51 W HN -0.127 nan 8.180 nan 0.000 0.499 52 V N 4.643 124.775 119.914 0.363 0.000 2.495 52 V HA 0.421 4.512 4.120 -0.048 0.000 0.298 52 V C -0.821 175.449 176.094 0.294 0.000 1.031 52 V CA -1.058 61.408 62.300 0.277 0.000 0.871 52 V CB 1.460 33.406 31.823 0.205 0.000 0.988 52 V HN 0.347 nan 8.190 nan 0.000 0.432 53 L N 4.457 125.831 121.223 0.251 0.000 2.309 53 L HA 0.875 5.186 4.340 -0.048 0.000 0.282 53 L C 0.016 177.011 176.870 0.208 0.000 1.036 53 L CA 0.959 55.943 54.840 0.239 0.000 0.806 53 L CB 1.818 44.006 42.059 0.215 0.000 1.220 53 L HN 0.877 nan 8.230 nan 0.000 0.429 54 T N 2.794 117.463 114.554 0.192 0.000 2.671 54 T HA 0.801 5.122 4.350 -0.048 0.000 0.300 54 T C -1.381 173.367 174.700 0.080 0.000 1.238 54 T CA -0.052 62.127 62.100 0.131 0.000 1.020 54 T CB 1.091 70.022 68.868 0.106 0.000 1.503 54 T HN 0.855 nan 8.240 nan 0.000 0.497 55 A N 0.683 123.496 122.820 -0.013 0.000 2.327 55 A HA 0.733 5.025 4.320 -0.048 0.000 0.283 55 A C 1.533 178.984 177.584 -0.221 0.000 1.127 55 A CA 0.274 52.249 52.037 -0.103 0.000 0.810 55 A CB 0.278 19.174 19.000 -0.173 0.000 1.066 55 A HN 1.241 nan 8.150 nan 0.000 0.492 56 A N 1.324 123.977 122.820 -0.279 0.000 1.908 56 A HA -0.196 4.095 4.320 -0.048 0.000 0.218 56 A C 1.830 179.174 177.584 -0.398 0.000 1.181 56 A CA 1.924 53.663 52.037 -0.496 0.000 0.627 56 A CB -1.130 17.164 19.000 -1.176 0.000 0.818 56 A HN 1.118 nan 8.150 nan 0.000 0.445 57 H N -1.605 117.333 119.070 -0.221 0.000 2.521 57 H HA -0.082 4.446 4.556 -0.048 0.000 0.286 57 H C 1.867 177.205 175.328 0.016 0.000 1.034 57 H CA 1.325 57.388 56.048 0.024 0.000 1.278 57 H CB -0.869 28.983 29.762 0.150 0.000 1.386 57 H HN 0.430 nan 8.280 nan 0.000 0.567 58 c N 1.166 119.534 118.600 -0.387 0.000 2.432 58 c HA 0.118 4.660 4.570 -0.048 0.000 0.280 58 c C 1.621 175.671 174.090 -0.068 0.000 1.353 58 c CA 0.020 56.232 56.329 -0.195 0.000 1.766 58 c CB -0.787 41.614 42.510 -0.180 0.000 1.924 58 c HN 0.347 nan 8.230 nan 0.000 0.509 59 L N -0.263 120.919 121.223 -0.068 0.000 2.365 59 L HA 0.442 4.753 4.340 -0.048 0.000 0.267 59 L C 0.538 177.393 176.870 -0.025 0.000 1.033 59 L CA -0.070 54.748 54.840 -0.036 0.000 0.802 59 L CB 0.897 42.939 42.059 -0.029 0.000 1.267 59 L HN 0.028 nan 8.230 nan 0.000 0.457 60 T N -2.268 112.262 114.554 -0.041 0.000 2.943 60 T HA 0.233 4.555 4.350 -0.048 0.000 0.284 60 T C 0.800 175.475 174.700 -0.043 0.000 1.015 60 T CA -0.451 61.622 62.100 -0.045 0.000 1.042 60 T CB 1.448 70.289 68.868 -0.045 0.000 1.055 60 T HN 0.635 nan 8.240 nan 0.000 0.500 61 E N 1.905 122.074 120.200 -0.051 0.000 2.095 61 E HA -0.233 4.088 4.350 -0.048 0.000 0.212 61 E C 1.872 178.451 176.600 -0.035 0.000 1.044 61 E CA 2.286 58.658 56.400 -0.046 0.000 0.857 61 E CB -0.422 29.241 29.700 -0.063 0.000 0.764 61 E HN 0.677 nan 8.360 nan 0.000 0.462 62 N N 0.546 119.224 118.700 -0.037 0.000 2.348 62 N HA -0.127 4.584 4.740 -0.048 0.000 0.185 62 N C 0.838 176.330 175.510 -0.030 0.000 1.019 62 N CA 1.190 54.222 53.050 -0.031 0.000 0.880 62 N CB -0.159 38.309 38.487 -0.031 0.000 0.965 62 N HN 0.205 nan 8.380 nan 0.000 0.437 63 D N -0.205 120.173 120.400 -0.036 0.000 2.224 63 D HA 0.031 4.642 4.640 -0.048 0.000 0.205 63 D C 0.403 176.677 176.300 -0.044 0.000 0.965 63 D CA 0.588 54.562 54.000 -0.043 0.000 0.852 63 D CB 0.230 41.001 40.800 -0.048 0.000 0.947 63 D HN 0.274 nan 8.370 nan 0.000 0.494 64 L N -0.157 121.051 121.223 -0.025 0.000 2.319 64 L HA 0.527 4.838 4.340 -0.048 0.000 0.267 64 L C -0.288 176.599 176.870 0.028 0.000 1.011 64 L CA -0.890 53.947 54.840 -0.006 0.000 0.818 64 L CB 2.039 44.101 42.059 0.004 0.000 1.316 64 L HN -0.301 nan 8.230 nan 0.000 0.432 65 L N 1.113 122.382 121.223 0.077 0.000 2.370 65 L HA 0.635 4.946 4.340 -0.048 0.000 0.266 65 L C -0.981 175.969 176.870 0.133 0.000 1.002 65 L CA -0.958 53.950 54.840 0.114 0.000 0.818 65 L CB 2.725 44.892 42.059 0.180 0.000 1.325 65 L HN 0.244 nan 8.230 nan 0.000 0.418 66 V N 2.789 122.762 119.914 0.099 0.000 2.384 66 V HA 0.437 4.528 4.120 -0.048 0.000 0.287 66 V C -0.355 175.784 176.094 0.076 0.000 1.020 66 V CA -0.468 61.890 62.300 0.097 0.000 0.850 66 V CB 1.663 33.536 31.823 0.085 0.000 0.987 66 V HN 0.647 nan 8.190 nan 0.000 0.436 67 R N 6.366 126.901 120.500 0.058 0.000 2.275 67 R HA 0.611 4.922 4.340 -0.048 0.000 0.326 67 R C -1.023 175.302 176.300 0.042 0.000 0.973 67 R CA -0.378 55.722 56.100 0.001 0.000 0.854 67 R CB 1.448 31.669 30.300 -0.132 0.000 1.156 67 R HN 0.580 nan 8.270 nan 0.000 0.487 68 I N 0.727 121.338 120.570 0.069 0.000 2.412 68 I HA 0.417 4.558 4.170 -0.048 0.000 0.296 68 I C 1.051 177.225 176.117 0.095 0.000 0.987 68 I CA -0.440 60.927 61.300 0.112 0.000 1.180 68 I CB 1.942 40.019 38.000 0.128 0.000 1.340 68 I HN 0.874 nan 8.210 nan 0.000 0.455 69 G N 3.633 112.507 108.800 0.123 0.000 2.131 69 G HA2 -0.192 3.740 3.960 -0.048 0.000 0.223 69 G HA3 -0.192 3.740 3.960 -0.048 0.000 0.223 69 G C 0.039 174.989 174.900 0.085 0.000 0.990 69 G CA -0.516 44.651 45.100 0.111 0.000 0.671 69 G HN 0.579 nan 8.290 nan 0.000 0.521 70 K N -1.127 119.372 120.400 0.165 0.000 2.098 70 K HA 0.595 4.886 4.320 -0.048 0.000 0.257 70 K C 0.728 177.574 176.600 0.411 0.000 0.999 70 K CA -0.469 55.933 56.287 0.191 0.000 0.924 70 K CB 1.373 33.913 32.500 0.066 0.000 1.028 70 K HN 0.287 nan 8.250 nan 0.000 0.466 71 H N -0.276 118.926 119.070 0.219 0.000 2.027 71 H HA 0.100 4.616 4.556 -0.068 0.000 0.209 71 H C 0.102 175.649 175.328 0.365 0.000 0.903 71 H CA 0.338 56.523 56.048 0.228 0.000 1.078 71 H CB 0.286 30.075 29.762 0.044 0.000 1.248 71 H HN 0.483 nan 8.280 nan 0.000 0.432 72 S N 0.866 116.645 115.700 0.133 0.000 2.549 72 S HA 0.085 4.527 4.470 -0.048 0.000 0.283 72 S C 1.457 176.016 174.600 -0.067 0.000 1.320 72 S CA -0.175 58.036 58.200 0.018 0.000 1.058 72 S CB 0.770 63.962 63.200 -0.015 0.000 0.882 72 S HN 0.532 nan 8.310 nan 0.000 0.498 73 R N 2.150 122.611 120.500 -0.065 0.000 2.064 73 R HA -0.075 4.237 4.340 -0.048 0.000 0.228 73 R C 2.276 178.393 176.300 -0.304 0.000 1.144 73 R CA 2.239 58.131 56.100 -0.348 0.000 0.932 73 R CB -0.930 29.339 30.300 -0.052 0.000 0.833 73 R HN 0.858 nan 8.270 nan 0.000 0.429 74 T N -2.015 112.456 114.554 -0.138 0.000 3.054 74 T HA 0.196 4.517 4.350 -0.048 0.000 0.259 74 T C 1.104 175.749 174.700 -0.091 0.000 1.092 74 T CA 0.392 62.435 62.100 -0.095 0.000 1.121 74 T CB -0.304 68.546 68.868 -0.030 0.000 0.912 74 T HN 0.326 nan 8.240 nan 0.000 0.489 75 R N 0.326 120.775 120.500 -0.084 0.000 2.594 75 R HA 0.547 4.859 4.340 -0.048 0.000 0.272 75 R C -0.061 176.205 176.300 -0.057 0.000 1.074 75 R CA -0.515 55.555 56.100 -0.051 0.000 1.105 75 R CB -0.620 29.653 30.300 -0.045 0.000 1.008 75 R HN 0.587 nan 8.270 nan 0.000 0.472 76 Y N 1.007 121.228 120.300 -0.133 0.000 2.488 76 Y HA 0.645 5.171 4.550 -0.040 0.000 0.385 76 Y C 0.563 176.396 175.900 -0.112 0.000 1.371 76 Y CA -0.719 57.294 58.100 -0.146 0.000 1.712 76 Y CB 0.963 39.348 38.460 -0.125 0.000 1.715 76 Y HN 0.848 nan 8.280 nan 0.000 0.607 77 R N 1.387 121.489 120.500 -0.663 0.000 2.647 77 R HA 0.202 4.513 4.340 -0.048 0.000 0.260 77 R C -0.888 175.266 176.300 -0.244 0.000 1.154 77 R CA -0.056 55.784 56.100 -0.434 0.000 1.029 77 R CB 0.316 30.527 30.300 -0.147 0.000 1.262 77 R HN 0.845 nan 8.270 nan 0.000 0.437 78 N N 1.966 120.567 118.700 -0.165 0.000 2.967 78 N HA -0.224 4.487 4.740 -0.048 0.000 0.218 78 N C 0.395 175.839 175.510 -0.110 0.000 0.870 78 N CA 2.254 55.249 53.050 -0.092 0.000 1.030 78 N CB -1.083 37.365 38.487 -0.064 0.000 1.027 78 N HN 0.636 nan 8.380 nan 0.000 0.603 79 I N 0.492 120.937 120.570 -0.208 0.000 3.196 79 I HA 0.014 4.155 4.170 -0.048 0.000 0.248 79 I C 1.112 177.126 176.117 -0.172 0.000 1.105 79 I CA -0.000 61.147 61.300 -0.255 0.000 1.482 79 I CB -0.028 37.706 38.000 -0.443 0.000 1.400 79 I HN 0.155 nan 8.210 nan 0.000 0.464 80 E N 2.824 122.886 120.200 -0.229 0.000 2.374 80 E HA 0.233 4.554 4.350 -0.048 0.000 0.260 80 E C -0.798 175.758 176.600 -0.072 0.000 1.101 80 E CA -0.441 55.875 56.400 -0.140 0.000 0.907 80 E CB 0.777 30.366 29.700 -0.186 0.000 1.014 80 E HN -0.040 nan 8.360 nan 0.000 0.427 81 K N 2.224 122.624 120.400 0.000 0.000 2.471 81 K HA 0.434 4.726 4.320 -0.048 0.000 0.252 81 K C -0.757 175.873 176.600 0.049 0.000 0.938 81 K CA -0.551 55.761 56.287 0.041 0.000 0.796 81 K CB 1.651 34.189 32.500 0.063 0.000 1.161 81 K HN 0.558 nan 8.250 nan 0.000 0.425 82 I N 1.380 121.986 120.570 0.060 0.000 2.339 82 I HA 0.278 4.419 4.170 -0.048 0.000 0.290 82 I C 0.164 176.309 176.117 0.047 0.000 0.994 82 I CA -0.577 60.753 61.300 0.050 0.000 1.191 82 I CB 1.719 39.748 38.000 0.049 0.000 1.343 82 I HN 0.275 nan 8.210 nan 0.000 0.458 83 S N 6.252 121.980 115.700 0.047 0.000 2.578 83 S HA 0.627 5.068 4.470 -0.048 0.000 0.301 83 S C -0.300 174.317 174.600 0.028 0.000 1.091 83 S CA -0.679 57.541 58.200 0.034 0.000 1.032 83 S CB 1.827 65.047 63.200 0.034 0.000 1.064 83 S HN 0.480 nan 8.310 nan 0.000 0.508 84 M N 2.753 122.359 119.600 0.009 0.000 2.367 84 M HA 0.403 4.854 4.480 -0.048 0.000 0.339 84 M C -1.155 175.134 176.300 -0.017 0.000 1.177 84 M CA -0.798 54.502 55.300 0.001 0.000 1.068 84 M CB 0.730 33.326 32.600 -0.007 0.000 1.602 84 M HN 0.288 nan 8.290 nan 0.000 0.457 85 L N 2.251 123.462 121.223 -0.020 0.000 2.326 85 L HA 0.176 4.487 4.340 -0.048 0.000 0.278 85 L C 0.925 177.756 176.870 -0.064 0.000 1.092 85 L CA 0.585 55.400 54.840 -0.040 0.000 0.810 85 L CB 0.792 42.833 42.059 -0.030 0.000 1.153 85 L HN 0.792 nan 8.230 nan 0.000 0.439 86 E N 2.341 122.484 120.200 -0.094 0.000 2.099 86 E HA -0.003 4.318 4.350 -0.048 0.000 0.191 86 E C -0.074 176.452 176.600 -0.123 0.000 0.962 86 E CA 0.629 56.968 56.400 -0.102 0.000 0.826 86 E CB 0.565 30.192 29.700 -0.122 0.000 0.788 86 E HN 0.385 nan 8.360 nan 0.000 0.461 87 K N -0.014 120.292 120.400 -0.156 0.000 2.542 87 K HA 0.432 4.723 4.320 -0.048 0.000 0.259 87 K C -1.827 174.615 176.600 -0.262 0.000 0.932 87 K CA -0.429 55.698 56.287 -0.268 0.000 0.820 87 K CB 1.454 33.731 32.500 -0.371 0.000 1.345 87 K HN 0.082 nan 8.250 nan 0.000 0.432 88 I N 3.898 124.265 120.570 -0.340 0.000 2.412 88 I HA 0.405 4.546 4.170 -0.048 0.000 0.296 88 I C -0.933 174.958 176.117 -0.377 0.000 0.987 88 I CA -0.896 60.291 61.300 -0.189 0.000 1.180 88 I CB 1.182 39.134 38.000 -0.080 0.000 1.340 88 I HN 0.540 nan 8.210 nan 0.000 0.455 89 Y N 6.214 126.622 120.300 0.180 0.000 2.332 89 Y HA 0.524 5.045 4.550 -0.049 0.000 0.326 89 Y C -0.186 175.954 175.900 0.400 0.000 0.978 89 Y CA -0.555 57.710 58.100 0.274 0.000 1.205 89 Y CB 1.371 40.014 38.460 0.304 0.000 1.131 89 Y HN 0.277 nan 8.280 nan 0.000 0.462 90 I N 2.672 123.481 120.570 0.399 0.000 2.412 90 I HA 0.184 4.325 4.170 -0.048 0.000 0.296 90 I C 0.070 176.241 176.117 0.090 0.000 0.987 90 I CA -0.961 60.469 61.300 0.216 0.000 1.180 90 I CB 1.339 39.420 38.000 0.134 0.000 1.340 90 I HN 0.658 nan 8.210 nan 0.000 0.455 91 H N 8.304 127.098 119.070 -0.460 0.000 3.157 91 H HA 0.017 4.544 4.556 -0.048 0.000 0.299 91 H C -1.437 173.763 175.328 -0.214 0.000 0.961 91 H CA -0.604 54.961 56.048 -0.805 0.000 1.428 91 H CB 0.909 30.137 29.762 -0.892 0.000 1.459 91 H HN 0.301 nan 8.280 nan 0.000 0.566 92 P HA -0.167 nan 4.420 nan 0.000 0.223 92 P C 0.258 177.626 177.300 0.112 0.000 1.144 92 P CA 1.314 64.419 63.100 0.009 0.000 0.783 92 P CB 0.335 32.017 31.700 -0.030 0.000 0.771 93 R N -1.603 119.072 120.500 0.290 0.000 2.613 93 R HA 0.131 4.443 4.340 -0.048 0.000 0.361 93 R C 0.063 176.464 176.300 0.167 0.000 1.072 93 R CA -0.762 55.466 56.100 0.213 0.000 1.089 93 R CB -0.234 30.176 30.300 0.183 0.000 1.343 93 R HN 0.091 nan 8.270 nan 0.000 0.571 94 Y N 2.045 122.392 120.300 0.080 0.000 2.729 94 Y HA -0.051 4.471 4.550 -0.047 0.000 0.331 94 Y C 0.093 176.002 175.900 0.016 0.000 1.208 94 Y CA -0.438 57.674 58.100 0.021 0.000 1.521 94 Y CB 0.117 38.633 38.460 0.095 0.000 1.233 94 Y HN -0.064 nan 8.280 nan 0.000 0.539 95 N N 8.580 127.127 118.700 -0.255 0.000 3.229 95 N HA 0.016 4.727 4.740 -0.048 0.000 0.275 95 N C -0.087 175.082 175.510 -0.569 0.000 1.225 95 N CA -0.518 52.263 53.050 -0.448 0.000 1.119 95 N CB -0.325 38.007 38.487 -0.258 0.000 1.392 95 N HN 0.812 nan 8.380 nan 0.000 0.520 96 W N 2.679 123.448 121.300 -0.885 0.000 2.785 96 W HA 0.114 4.746 4.660 -0.047 0.000 0.396 96 W C 0.883 177.210 176.519 -0.321 0.000 0.946 96 W CA -0.553 56.431 57.345 -0.603 0.000 2.096 96 W CB -0.908 28.202 29.460 -0.583 0.000 0.812 96 W HN 0.465 nan 8.180 nan 0.000 0.674 97 E N 3.091 123.082 120.200 -0.349 0.000 2.242 97 E HA -0.370 3.952 4.350 -0.048 0.000 0.247 97 E C 1.263 177.690 176.600 -0.290 0.000 1.056 97 E CA 3.247 59.484 56.400 -0.271 0.000 0.999 97 E CB -0.254 29.303 29.700 -0.238 0.000 0.891 97 E HN 0.449 nan 8.360 nan 0.000 0.512 98 N N -0.903 117.620 118.700 -0.295 0.000 2.143 98 N HA 0.087 4.798 4.740 -0.048 0.000 0.222 98 N C 0.473 175.758 175.510 -0.374 0.000 1.264 98 N CA 0.247 53.062 53.050 -0.393 0.000 0.897 98 N CB 0.460 38.765 38.487 -0.303 0.000 1.092 98 N HN 0.409 nan 8.380 nan 0.000 0.516 99 L N -0.177 120.924 121.223 -0.202 0.000 4.406 99 L HA -0.207 4.104 4.340 -0.048 0.000 0.406 99 L C -0.673 176.267 176.870 0.115 0.000 1.133 99 L CA 0.394 55.243 54.840 0.015 0.000 0.974 99 L CB -1.662 40.398 42.059 0.001 0.000 2.152 99 L HN 0.226 nan 8.230 nan 0.000 0.736 100 D N 1.405 121.814 120.400 0.014 0.000 2.525 100 D HA 0.095 4.706 4.640 -0.048 0.000 0.235 100 D C 1.003 177.336 176.300 0.056 0.000 1.137 100 D CA 0.859 54.879 54.000 0.033 0.000 0.868 100 D CB 0.390 41.167 40.800 -0.037 0.000 1.180 100 D HN 0.226 nan 8.370 nan 0.000 0.465 101 R N 1.335 121.835 120.500 0.000 0.000 3.418 101 R HA -0.203 4.109 4.340 -0.048 0.000 0.274 101 R C -0.742 175.544 176.300 -0.024 0.000 1.108 101 R CA 0.552 56.564 56.100 -0.146 0.000 0.741 101 R CB -1.709 28.323 30.300 -0.447 0.000 1.223 101 R HN 0.452 nan 8.270 nan 0.000 0.434 102 D N 1.366 121.825 120.400 0.099 0.000 2.498 102 D HA 0.296 4.907 4.640 -0.048 0.000 0.229 102 D C -0.194 176.099 176.300 -0.012 0.000 1.188 102 D CA 0.390 54.438 54.000 0.080 0.000 1.028 102 D CB 0.101 41.052 40.800 0.252 0.000 1.087 102 D HN 0.363 nan 8.370 nan 0.000 0.510 103 I N 1.185 121.685 120.570 -0.117 0.000 2.775 103 I HA 0.628 4.770 4.170 -0.048 0.000 0.295 103 I C -1.731 174.378 176.117 -0.015 0.000 1.287 103 I CA -0.623 60.670 61.300 -0.012 0.000 1.029 103 I CB 1.759 39.806 38.000 0.077 0.000 1.282 103 I HN 0.293 nan 8.210 nan 0.000 0.426 104 A N 6.915 129.833 122.820 0.163 0.000 2.572 104 A HA 0.806 5.097 4.320 -0.048 0.000 0.295 104 A C -2.022 175.828 177.584 0.443 0.000 1.072 104 A CA -0.523 51.709 52.037 0.325 0.000 0.691 104 A CB 1.776 20.876 19.000 0.166 0.000 1.291 104 A HN 0.612 nan 8.150 nan 0.000 0.404 105 L N 1.304 122.875 121.223 0.580 0.000 2.331 105 L HA 0.663 4.974 4.340 -0.048 0.000 0.275 105 L C -0.332 176.860 176.870 0.537 0.000 1.022 105 L CA -0.267 54.878 54.840 0.509 0.000 0.812 105 L CB 1.737 44.029 42.059 0.388 0.000 1.257 105 L HN 0.718 nan 8.230 nan 0.000 0.435 106 M N 3.543 123.432 119.600 0.481 0.000 2.022 106 M HA 0.320 4.771 4.480 -0.048 0.000 0.298 106 M C -0.747 175.623 176.300 0.117 0.000 0.909 106 M CA -0.555 54.913 55.300 0.280 0.000 0.914 106 M CB 1.770 34.471 32.600 0.167 0.000 1.486 106 M HN 0.367 nan 8.290 nan 0.000 0.415 107 K N 3.790 124.099 120.400 -0.152 0.000 2.322 107 K HA 0.485 4.776 4.320 -0.048 0.000 0.283 107 K C -0.947 175.407 176.600 -0.410 0.000 1.042 107 K CA -0.267 55.518 56.287 -0.837 0.000 0.958 107 K CB 0.824 32.708 32.500 -1.026 0.000 0.984 107 K HN 0.704 nan 8.250 nan 0.000 0.473 108 L N 4.521 125.511 121.223 -0.388 0.000 2.439 108 L HA 0.166 4.477 4.340 -0.048 0.000 0.261 108 L C 1.502 178.270 176.870 -0.170 0.000 1.153 108 L CA -0.305 54.422 54.840 -0.189 0.000 0.808 108 L CB 1.040 43.032 42.059 -0.111 0.000 1.126 108 L HN 0.832 nan 8.230 nan 0.000 0.460 109 K N 0.798 121.139 120.400 -0.100 0.000 2.057 109 K HA -0.041 4.250 4.320 -0.048 0.000 0.206 109 K C -0.034 176.529 176.600 -0.061 0.000 1.050 109 K CA 1.400 57.643 56.287 -0.074 0.000 0.935 109 K CB 0.299 32.771 32.500 -0.046 0.000 0.715 109 K HN 0.445 nan 8.250 nan 0.000 0.439 110 K N 0.149 120.519 120.400 -0.050 0.000 2.435 110 K HA 0.329 4.621 4.320 -0.048 0.000 0.251 110 K C -2.760 173.818 176.600 -0.037 0.000 0.954 110 K CA -2.233 54.030 56.287 -0.039 0.000 0.820 110 K CB 1.935 34.422 32.500 -0.023 0.000 1.292 110 K HN -0.215 nan 8.250 nan 0.000 0.436 111 P HA -0.034 nan 4.420 nan 0.000 0.265 111 P C -0.797 176.493 177.300 -0.017 0.000 1.193 111 P CA -0.406 62.674 63.100 -0.034 0.000 0.765 111 P CB 0.573 32.240 31.700 -0.055 0.000 0.823 112 V N 2.878 122.806 119.914 0.023 0.000 2.607 112 V HA 0.552 4.643 4.120 -0.048 0.000 0.289 112 V C -0.054 176.049 176.094 0.015 0.000 1.053 112 V CA -0.558 61.780 62.300 0.063 0.000 0.996 112 V CB 0.913 32.822 31.823 0.144 0.000 0.995 112 V HN 0.690 nan 8.190 nan 0.000 0.476 113 A N 6.523 129.360 122.820 0.028 0.000 2.289 113 A HA 0.686 4.977 4.320 -0.048 0.000 0.298 113 A C -0.392 177.284 177.584 0.154 0.000 1.208 113 A CA -0.465 51.553 52.037 -0.032 0.000 0.845 113 A CB 0.030 19.023 19.000 -0.012 0.000 1.125 113 A HN 0.664 nan 8.150 nan 0.000 0.517 114 F N 1.638 121.626 119.950 0.062 0.000 2.485 114 F HA 0.485 4.982 4.527 -0.051 0.000 0.327 114 F C 1.381 177.228 175.800 0.077 0.000 1.203 114 F CA 0.107 58.161 58.000 0.089 0.000 1.295 114 F CB 0.396 39.470 39.000 0.122 0.000 1.191 114 F HN 0.789 nan 8.300 nan 0.000 0.588 115 S N -1.091 114.780 115.700 0.285 0.000 2.683 115 S HA 0.282 4.724 4.470 -0.048 0.000 0.269 115 S C 0.008 174.577 174.600 -0.052 0.000 1.165 115 S CA -0.762 57.502 58.200 0.107 0.000 0.840 115 S CB 1.075 64.353 63.200 0.131 0.000 1.169 115 S HN 0.331 nan 8.310 nan 0.000 0.490 116 D N 0.064 120.280 120.400 -0.307 0.000 2.221 116 D HA -0.006 4.605 4.640 -0.048 0.000 0.204 116 D C 0.868 176.832 176.300 -0.560 0.000 0.982 116 D CA 1.704 55.365 54.000 -0.565 0.000 0.857 116 D CB -0.309 39.908 40.800 -0.971 0.000 0.934 116 D HN 0.598 nan 8.370 nan 0.000 0.475 117 Y N -0.678 119.600 120.300 -0.037 0.000 2.458 117 Y HA 0.358 4.899 4.550 -0.015 0.000 0.254 117 Y C 0.728 176.605 175.900 -0.038 0.000 1.120 117 Y CA -0.199 57.864 58.100 -0.060 0.000 1.282 117 Y CB 0.688 39.123 38.460 -0.043 0.000 1.109 117 Y HN -0.184 nan 8.280 nan 0.000 0.526 118 I N 0.080 120.724 120.570 0.123 0.000 2.478 118 I HA 0.407 4.549 4.170 -0.048 0.000 0.287 118 I C -1.280 174.898 176.117 0.101 0.000 1.042 118 I CA -0.597 60.781 61.300 0.130 0.000 1.067 118 I CB 1.876 40.000 38.000 0.206 0.000 1.233 118 I HN -0.008 nan 8.210 nan 0.000 0.431 119 H N 6.662 125.640 119.070 -0.153 0.000 3.121 119 H HA 0.383 4.909 4.556 -0.049 0.000 0.337 119 H C -2.999 172.252 175.328 -0.127 0.000 1.198 119 H CA -0.805 55.033 56.048 -0.351 0.000 1.274 119 H CB 3.053 32.707 29.762 -0.181 0.000 1.954 119 H HN 0.218 nan 8.280 nan 0.000 0.531 120 P HA 0.196 nan 4.420 nan 0.000 0.281 120 P C -0.703 176.603 177.300 0.010 0.000 1.249 120 P CA -0.455 62.565 63.100 -0.133 0.000 0.810 120 P CB 1.996 33.539 31.700 -0.262 0.000 1.008 121 V N 2.741 122.598 119.914 -0.095 0.000 2.863 121 V HA 0.230 4.321 4.120 -0.048 0.000 0.307 121 V C 0.089 175.981 176.094 -0.337 0.000 1.061 121 V CA -0.366 61.599 62.300 -0.559 0.000 1.024 121 V CB 1.045 32.182 31.823 -1.144 0.000 1.049 121 V HN 0.708 nan 8.190 nan 0.000 0.471 122 C N 5.100 124.153 119.300 -0.412 0.000 2.580 122 C HA 0.461 4.893 4.460 -0.048 0.000 0.371 122 C C 0.189 175.154 174.990 -0.043 0.000 1.308 122 C CA -0.847 58.004 59.018 -0.278 0.000 2.428 122 C CB -0.180 27.187 27.740 -0.622 0.000 2.529 122 C HN 0.708 nan 8.230 nan 0.000 0.657 123 L N 3.511 124.805 121.223 0.119 0.000 2.317 123 L HA 0.410 4.721 4.340 -0.048 0.000 0.281 123 L C -1.964 175.119 176.870 0.356 0.000 1.024 123 L CA -1.455 53.519 54.840 0.224 0.000 0.810 123 L CB 1.358 43.507 42.059 0.150 0.000 1.240 123 L HN 0.454 nan 8.230 nan 0.000 0.427 124 P HA 0.081 nan 4.420 nan 0.000 0.271 124 P C -1.393 175.968 177.300 0.102 0.000 1.218 124 P CA -0.347 62.789 63.100 0.060 0.000 0.780 124 P CB 0.585 32.279 31.700 -0.010 0.000 0.901 125 D N 0.341 120.686 120.400 -0.091 0.000 2.388 125 D HA 0.232 4.843 4.640 -0.048 0.000 0.254 125 D C 1.392 177.396 176.300 -0.494 0.000 1.111 125 D CA -0.894 53.057 54.000 -0.083 0.000 0.993 125 D CB 0.861 41.626 40.800 -0.058 0.000 1.118 125 D HN 0.231 nan 8.370 nan 0.000 0.502 126 R N -0.350 119.833 120.500 -0.529 0.000 2.127 126 R HA -0.209 4.102 4.340 -0.048 0.000 0.238 126 R C 0.982 176.937 176.300 -0.575 0.000 1.134 126 R CA 1.509 57.048 56.100 -0.935 0.000 0.975 126 R CB 0.017 30.178 30.300 -0.233 0.000 0.865 126 R HN 0.495 nan 8.270 nan 0.000 0.447 127 E N -0.394 119.598 120.200 -0.347 0.000 2.158 127 E HA -0.002 4.319 4.350 -0.048 0.000 0.191 127 E C 0.104 176.531 176.600 -0.288 0.000 0.982 127 E CA 0.861 57.109 56.400 -0.253 0.000 0.823 127 E CB 0.169 29.771 29.700 -0.163 0.000 0.766 127 E HN 0.163 nan 8.360 nan 0.000 0.468 128 T N 1.366 115.699 114.554 -0.369 0.000 2.799 128 T HA 0.237 4.558 4.350 -0.048 0.000 0.296 128 T C 0.905 175.374 174.700 -0.384 0.000 0.947 128 T CA 0.199 62.048 62.100 -0.418 0.000 1.141 128 T CB 0.376 68.826 68.868 -0.697 0.000 0.891 128 T HN 0.175 nan 8.240 nan 0.000 0.533 129 L N 1.113 122.216 121.223 -0.201 0.000 2.614 129 L HA -0.145 4.166 4.340 -0.048 0.000 0.457 129 L C 0.553 177.235 176.870 -0.313 0.000 0.720 129 L CA 0.391 55.146 54.840 -0.142 0.000 2.903 129 L CB -0.998 41.019 42.059 -0.069 0.000 0.873 129 L HN 0.531 nan 8.230 nan 0.000 0.686 130 L N 2.591 123.602 121.223 -0.353 0.000 2.382 130 L HA 0.159 4.471 4.340 -0.048 0.000 0.259 130 L C 0.347 176.947 176.870 -0.450 0.000 1.291 130 L CA 0.863 55.445 54.840 -0.430 0.000 1.176 130 L CB -0.032 41.782 42.059 -0.409 0.000 1.373 130 L HN 0.180 nan 8.230 nan 0.000 0.426 131 Q N 1.531 120.992 119.800 -0.565 0.000 2.305 131 Q HA 0.537 4.848 4.340 -0.048 0.000 0.271 131 Q C -0.356 175.428 176.000 -0.360 0.000 1.046 131 Q CA -0.832 54.624 55.803 -0.577 0.000 0.798 131 Q CB 2.686 30.807 28.738 -1.029 0.000 1.286 131 Q HN 0.549 nan 8.270 nan 0.000 0.435 132 A N 1.087 123.778 122.820 -0.215 0.000 2.584 132 A HA 0.359 4.650 4.320 -0.048 0.000 0.239 132 A C 1.255 178.835 177.584 -0.006 0.000 1.043 132 A CA 1.456 53.426 52.037 -0.111 0.000 0.756 132 A CB -0.609 18.334 19.000 -0.095 0.000 0.963 132 A HN 1.105 nan 8.150 nan 0.000 0.511 133 G N 1.112 109.930 108.800 0.031 0.000 2.317 133 G HA2 -0.242 3.689 3.960 -0.048 0.000 0.227 133 G HA3 -0.242 3.689 3.960 -0.048 0.000 0.227 133 G C 0.169 175.182 174.900 0.188 0.000 1.042 133 G CA 0.314 45.474 45.100 0.101 0.000 0.623 133 G HN 0.854 nan 8.290 nan 0.000 0.509 134 Y N 2.240 122.503 120.300 -0.063 0.000 2.610 134 Y HA 0.500 5.021 4.550 -0.048 0.000 0.332 134 Y C 1.200 177.077 175.900 -0.038 0.000 1.201 134 Y CA -0.128 57.937 58.100 -0.059 0.000 1.465 134 Y CB 0.487 38.898 38.460 -0.082 0.000 1.283 134 Y HN 0.211 nan 8.280 nan 0.000 0.563 135 K N 1.573 122.014 120.400 0.068 0.000 2.110 135 K HA 0.665 4.956 4.320 -0.048 0.000 0.263 135 K C 0.390 176.982 176.600 -0.014 0.000 0.975 135 K CA -0.507 55.799 56.287 0.033 0.000 0.895 135 K CB 1.373 33.873 32.500 -0.001 0.000 1.060 135 K HN 0.839 nan 8.250 nan 0.000 0.448 136 G N 0.727 109.450 108.800 -0.128 0.000 2.932 136 G HA2 0.533 4.464 3.960 -0.048 0.000 0.283 136 G HA3 0.533 4.464 3.960 -0.048 0.000 0.283 136 G C -1.369 173.182 174.900 -0.581 0.000 1.336 136 G CA -0.646 44.045 45.100 -0.681 0.000 1.056 136 G HN 0.497 nan 8.290 nan 0.000 0.522 137 R N -0.750 119.381 120.500 -0.614 0.000 2.476 137 R HA 0.561 4.872 4.340 -0.048 0.000 0.305 137 R C -1.251 174.904 176.300 -0.242 0.000 0.965 137 R CA -0.578 55.368 56.100 -0.257 0.000 0.867 137 R CB 1.831 32.113 30.300 -0.031 0.000 1.176 137 R HN 0.608 nan 8.270 nan 0.000 0.447 138 V N 2.269 122.138 119.914 -0.076 0.000 2.769 138 V HA 0.787 4.878 4.120 -0.048 0.000 0.312 138 V C -0.749 175.368 176.094 0.037 0.000 1.061 138 V CA -0.160 62.177 62.300 0.063 0.000 0.931 138 V CB 2.039 34.023 31.823 0.268 0.000 1.010 138 V HN 0.955 nan 8.190 nan 0.000 0.433 139 T N 1.652 116.222 114.554 0.026 0.000 2.916 139 T HA 1.013 5.335 4.350 -0.048 0.000 0.292 139 T C 0.046 174.680 174.700 -0.109 0.000 1.055 139 T CA -0.297 61.753 62.100 -0.083 0.000 1.009 139 T CB 1.515 70.290 68.868 -0.156 0.000 1.118 139 T HN 2.126 nan 8.240 nan 0.000 0.497 140 G N -0.491 108.159 108.800 -0.251 0.000 2.313 140 G HA2 0.354 4.285 3.960 -0.048 0.000 0.296 140 G HA3 0.354 4.285 3.960 -0.048 0.000 0.296 140 G C -1.345 173.402 174.900 -0.254 0.000 1.356 140 G CA -0.863 44.089 45.100 -0.248 0.000 0.833 140 G HN 0.673 nan 8.290 nan 0.000 0.552 141 W N 1.256 122.581 121.300 0.042 0.000 3.067 141 W HA 0.410 5.041 4.660 -0.048 0.000 0.417 141 W C 1.019 177.561 176.519 0.038 0.000 1.029 141 W CA -0.060 57.300 57.345 0.025 0.000 1.992 141 W CB 0.794 30.267 29.460 0.022 0.000 1.122 141 W HN 0.810 nan 8.180 nan 0.000 0.681 142 G N 1.249 110.173 108.800 0.206 0.000 2.535 142 G HA2 0.060 3.991 3.960 -0.048 0.000 0.282 142 G HA3 0.060 3.991 3.960 -0.048 0.000 0.282 142 G C 0.322 175.293 174.900 0.117 0.000 1.350 142 G CA -0.534 44.661 45.100 0.159 0.000 1.039 142 G HN -0.112 nan 8.290 nan 0.000 0.509 143 N N -0.793 117.965 118.700 0.097 0.000 2.344 143 N HA 0.027 4.738 4.740 -0.048 0.000 0.236 143 N C 1.226 176.776 175.510 0.066 0.000 1.279 143 N CA -0.138 52.958 53.050 0.076 0.000 0.882 143 N CB 1.119 39.646 38.487 0.066 0.000 1.110 143 N HN 0.291 nan 8.380 nan 0.000 0.436 144 L N -0.221 121.035 121.223 0.055 0.000 2.567 144 L HA 0.115 4.426 4.340 -0.048 0.000 0.225 144 L C 0.453 177.349 176.870 0.042 0.000 1.119 144 L CA 0.617 55.484 54.840 0.046 0.000 0.871 144 L CB -0.169 41.913 42.059 0.039 0.000 1.036 144 L HN 0.547 nan 8.230 nan 0.000 0.459 145 K N -1.925 118.501 120.400 0.043 0.000 2.615 145 K HA 0.199 4.490 4.320 -0.048 0.000 0.291 145 K C -0.028 176.597 176.600 0.040 0.000 1.017 145 K CA -0.778 55.533 56.287 0.039 0.000 0.882 145 K CB 1.518 34.038 32.500 0.032 0.000 1.522 145 K HN -0.287 nan 8.250 nan 0.000 0.412 146 E N 0.447 120.670 120.200 0.037 0.000 2.110 146 E HA -0.095 4.226 4.350 -0.048 0.000 0.193 146 E C -0.155 176.466 176.600 0.035 0.000 0.988 146 E CA 1.828 58.251 56.400 0.038 0.000 0.804 146 E CB 0.272 29.992 29.700 0.034 0.000 0.745 146 E HN 0.629 nan 8.360 nan 0.000 0.458 151 Q N 2.344 122.175 119.800 0.052 0.000 2.290 151 Q HA 0.539 4.850 4.340 -0.048 0.000 0.259 151 Q C -2.392 173.649 176.000 0.068 0.000 0.941 151 Q CA -1.700 54.144 55.803 0.068 0.000 0.912 151 Q CB 2.529 31.307 28.738 0.066 0.000 1.244 151 Q HN 0.274 nan 8.270 nan 0.000 0.441 152 P HA 0.007 nan 4.420 nan 0.000 0.274 152 P C -0.014 177.334 177.300 0.079 0.000 1.231 152 P CA -0.160 62.983 63.100 0.072 0.000 0.790 152 P CB 1.584 33.326 31.700 0.071 0.000 0.951 153 S N 0.850 116.577 115.700 0.044 0.000 2.446 153 S HA 0.068 4.510 4.470 -0.048 0.000 0.225 153 S C 0.749 175.366 174.600 0.029 0.000 1.016 153 S CA 0.649 58.870 58.200 0.034 0.000 0.943 153 S CB -0.489 62.719 63.200 0.014 0.000 0.786 153 S HN 0.426 nan 8.310 nan 0.000 0.508 154 V N -1.228 118.684 119.914 -0.003 0.000 3.160 154 V HA 0.657 4.748 4.120 -0.048 0.000 0.310 154 V C -0.356 175.664 176.094 -0.122 0.000 1.181 154 V CA -1.561 60.667 62.300 -0.120 0.000 1.047 154 V CB 0.987 32.549 31.823 -0.436 0.000 1.068 154 V HN 0.153 nan 8.190 nan 0.000 0.441 155 L N 2.728 123.769 121.223 -0.303 0.000 2.667 155 L HA 0.175 4.486 4.340 -0.048 0.000 0.278 155 L C 0.316 176.973 176.870 -0.355 0.000 1.217 155 L CA 1.216 55.672 54.840 -0.641 0.000 0.935 155 L CB -0.360 41.322 42.059 -0.629 0.000 1.193 155 L HN 0.813 nan 8.230 nan 0.000 0.493 156 Q N 3.903 123.511 119.800 -0.319 0.000 2.222 156 Q HA 0.594 4.905 4.340 -0.048 0.000 0.252 156 Q C -0.974 174.938 176.000 -0.147 0.000 0.926 156 Q CA -0.599 55.107 55.803 -0.161 0.000 0.899 156 Q CB 2.209 30.895 28.738 -0.086 0.000 1.250 156 Q HN 0.505 nan 8.270 nan 0.000 0.441 157 V N 1.229 121.093 119.914 -0.083 0.000 2.789 157 V HA 0.646 4.737 4.120 -0.048 0.000 0.311 157 V C -0.760 175.327 176.094 -0.012 0.000 1.073 157 V CA -0.769 61.493 62.300 -0.062 0.000 0.921 157 V CB 2.393 34.175 31.823 -0.069 0.000 1.009 157 V HN 0.513 nan 8.190 nan 0.000 0.426 158 V N 3.818 123.737 119.914 0.009 0.000 2.891 158 V HA 0.563 4.655 4.120 -0.048 0.000 0.304 158 V C -1.304 174.816 176.094 0.044 0.000 1.171 158 V CA -0.618 61.712 62.300 0.049 0.000 0.943 158 V CB 2.684 34.556 31.823 0.082 0.000 1.037 158 V HN 0.942 nan 8.190 nan 0.000 0.427 159 N N 5.882 124.623 118.700 0.069 0.000 2.426 159 N HA 0.727 5.438 4.740 -0.048 0.000 0.275 159 N C -1.135 174.418 175.510 0.071 0.000 1.019 159 N CA -0.131 52.948 53.050 0.049 0.000 0.941 159 N CB 1.791 40.321 38.487 0.072 0.000 1.123 159 N HN 0.547 nan 8.380 nan 0.000 0.486 160 L N 2.659 123.877 121.223 -0.009 0.000 2.422 160 L HA 0.530 4.841 4.340 -0.048 0.000 0.264 160 L C -2.440 174.372 176.870 -0.097 0.000 0.984 160 L CA -1.861 52.920 54.840 -0.099 0.000 0.819 160 L CB 3.205 45.285 42.059 0.035 0.000 1.330 160 L HN 0.284 nan 8.230 nan 0.000 0.410 161 P HA 0.245 nan 4.420 nan 0.000 0.285 161 P C -0.336 176.933 177.300 -0.052 0.000 1.259 161 P CA -0.234 62.786 63.100 -0.133 0.000 0.794 161 P CB 1.008 32.576 31.700 -0.220 0.000 0.940 162 I N 2.565 123.141 120.570 0.010 0.000 2.775 162 I HA 0.001 4.142 4.170 -0.048 0.000 0.290 162 I C 0.692 176.741 176.117 -0.113 0.000 1.203 162 I CA 0.307 61.566 61.300 -0.067 0.000 1.433 162 I CB 0.347 38.248 38.000 -0.165 0.000 1.354 162 I HN 0.077 nan 8.210 nan 0.000 0.579 163 V N 5.764 125.577 119.914 -0.169 0.000 2.581 163 V HA 0.170 4.261 4.120 -0.048 0.000 0.303 163 V C -0.158 175.803 176.094 -0.223 0.000 1.041 163 V CA -0.864 61.287 62.300 -0.248 0.000 0.907 163 V CB 1.845 33.365 31.823 -0.505 0.000 0.994 163 V HN 0.653 nan 8.190 nan 0.000 0.442 164 E N 2.524 122.614 120.200 -0.183 0.000 2.480 164 E HA 0.013 4.335 4.350 -0.048 0.000 0.258 164 E C 1.102 177.624 176.600 -0.130 0.000 0.984 164 E CA 0.224 56.546 56.400 -0.130 0.000 0.930 164 E CB 0.255 29.900 29.700 -0.092 0.000 0.936 164 E HN 0.506 nan 8.360 nan 0.000 0.466 165 R N 4.967 125.420 120.500 -0.078 0.000 2.112 165 R HA -0.182 4.129 4.340 -0.048 0.000 0.242 165 R C -0.808 175.485 176.300 -0.011 0.000 1.137 165 R CA 1.910 57.993 56.100 -0.029 0.000 0.944 165 R CB -0.881 29.423 30.300 0.006 0.000 0.857 165 R HN 0.476 nan 8.270 nan 0.000 0.435 166 P HA -0.131 nan 4.420 nan 0.000 0.215 166 P C 1.284 178.584 177.300 -0.001 0.000 1.153 166 P CA 1.120 64.223 63.100 0.005 0.000 0.853 166 P CB 0.007 31.708 31.700 0.001 0.000 0.788 167 V N -0.552 119.331 119.914 -0.051 0.000 2.343 167 V HA -0.278 3.813 4.120 -0.048 0.000 0.247 167 V C 2.607 178.645 176.094 -0.093 0.000 1.051 167 V CA 1.941 64.196 62.300 -0.075 0.000 1.036 167 V CB -1.563 30.160 31.823 -0.167 0.000 0.654 167 V HN 0.196 nan 8.190 nan 0.000 0.451 168 c N -0.062 118.439 118.600 -0.166 0.000 2.393 168 c HA -0.231 4.310 4.570 -0.048 0.000 0.276 168 c C 2.797 177.015 174.090 0.212 0.000 1.215 168 c CA 1.458 57.744 56.329 -0.071 0.000 1.743 168 c CB -1.008 41.445 42.510 -0.095 0.000 2.044 168 c HN 0.536 nan 8.230 nan 0.000 0.464 169 K N 0.433 120.930 120.400 0.162 0.000 2.057 169 K HA -0.126 4.165 4.320 -0.048 0.000 0.207 169 K C 1.403 178.091 176.600 0.147 0.000 1.049 169 K CA 1.604 57.993 56.287 0.170 0.000 0.931 169 K CB -0.243 32.325 32.500 0.112 0.000 0.714 169 K HN 0.412 nan 8.250 nan 0.000 0.440 170 D N -0.287 120.183 120.400 0.115 0.000 2.371 170 D HA -0.077 4.534 4.640 -0.048 0.000 0.221 170 D C 1.559 177.946 176.300 0.145 0.000 0.986 170 D CA 0.795 54.860 54.000 0.108 0.000 0.899 170 D CB 0.081 40.931 40.800 0.083 0.000 0.902 170 D HN 0.185 nan 8.370 nan 0.000 0.530 171 S N -1.721 114.104 115.700 0.208 0.000 2.528 171 S HA 0.055 4.497 4.470 -0.048 0.000 0.219 171 S C 0.907 175.649 174.600 0.237 0.000 0.985 171 S CA -0.030 58.326 58.200 0.259 0.000 0.914 171 S CB 0.486 63.944 63.200 0.430 0.000 0.776 171 S HN 0.075 nan 8.310 nan 0.000 0.526 172 T N -0.001 114.686 114.554 0.221 0.000 2.883 172 T HA 0.489 4.810 4.350 -0.048 0.000 0.301 172 T C 0.060 174.832 174.700 0.121 0.000 1.158 172 T CA -0.842 61.375 62.100 0.195 0.000 1.007 172 T CB 1.604 70.637 68.868 0.275 0.000 1.186 172 T HN 0.166 nan 8.240 nan 0.000 0.499 173 R N 1.344 121.890 120.500 0.076 0.000 2.246 173 R HA 0.298 4.609 4.340 -0.048 0.000 0.199 173 R C 0.468 176.764 176.300 -0.007 0.000 0.984 173 R CA 0.140 56.258 56.100 0.030 0.000 1.015 173 R CB -0.126 30.181 30.300 0.011 0.000 0.930 173 R HN 0.496 nan 8.270 nan 0.000 0.475 174 I N 1.682 122.235 120.570 -0.027 0.000 2.634 174 I HA -0.017 4.125 4.170 -0.048 0.000 0.284 174 I C 0.867 176.942 176.117 -0.070 0.000 1.124 174 I CA -0.077 61.146 61.300 -0.128 0.000 1.417 174 I CB 0.497 38.293 38.000 -0.341 0.000 1.396 174 I HN -0.059 nan 8.210 nan 0.000 0.571 175 R N 6.582 127.023 120.500 -0.099 0.000 2.288 175 R HA 0.365 4.676 4.340 -0.048 0.000 0.330 175 R C -0.767 175.518 176.300 -0.026 0.000 1.069 175 R CA -0.255 55.816 56.100 -0.049 0.000 0.941 175 R CB 0.127 30.389 30.300 -0.063 0.000 0.998 175 R HN 0.552 nan 8.270 nan 0.000 0.452 176 I N 3.495 124.092 120.570 0.045 0.000 2.499 176 I HA 0.229 4.370 4.170 -0.048 0.000 0.296 176 I C 0.711 176.895 176.117 0.110 0.000 0.992 176 I CA -0.208 61.162 61.300 0.117 0.000 1.297 176 I CB 1.952 40.073 38.000 0.201 0.000 1.410 176 I HN 0.709 nan 8.210 nan 0.000 0.507 177 T N -0.946 113.691 114.554 0.138 0.000 2.858 177 T HA 0.299 4.620 4.350 -0.048 0.000 0.285 177 T C 0.325 175.105 174.700 0.133 0.000 1.052 177 T CA -0.747 61.414 62.100 0.102 0.000 1.009 177 T CB 1.518 70.423 68.868 0.061 0.000 1.241 177 T HN 0.415 nan 8.240 nan 0.000 0.542 178 D N 0.471 120.926 120.400 0.090 0.000 2.310 178 D HA -0.031 4.580 4.640 -0.048 0.000 0.212 178 D C 1.070 177.435 176.300 0.109 0.000 0.965 178 D CA 0.640 54.696 54.000 0.094 0.000 0.879 178 D CB -0.124 40.693 40.800 0.029 0.000 0.921 178 D HN 0.445 nan 8.370 nan 0.000 0.510 179 N N 0.185 118.945 118.700 0.099 0.000 2.434 179 N HA 0.042 4.754 4.740 -0.048 0.000 0.196 179 N C 0.275 175.938 175.510 0.256 0.000 1.183 179 N CA 0.297 53.421 53.050 0.124 0.000 0.849 179 N CB 0.394 38.905 38.487 0.040 0.000 0.992 179 N HN 0.330 nan 8.380 nan 0.000 0.460 180 M N 0.059 119.837 119.600 0.297 0.000 2.572 180 M HA 0.498 4.949 4.480 -0.048 0.000 0.299 180 M C -1.068 175.421 176.300 0.316 0.000 1.205 180 M CA -1.100 54.368 55.300 0.279 0.000 0.876 180 M CB 2.463 35.256 32.600 0.323 0.000 1.728 180 M HN -0.091 nan 8.290 nan 0.000 0.458 181 F N 0.023 120.018 119.950 0.074 0.000 2.629 181 F HA 0.912 5.410 4.527 -0.048 0.000 0.316 181 F C -0.911 174.734 175.800 -0.259 0.000 1.081 181 F CA -1.374 56.562 58.000 -0.107 0.000 0.954 181 F CB 0.931 39.779 39.000 -0.254 0.000 1.337 181 F HN 0.879 nan 8.300 nan 0.000 0.474 182 c N 1.667 120.079 118.600 -0.314 0.000 2.562 182 c HA 1.024 5.565 4.570 -0.048 0.000 0.332 182 c C -0.507 173.430 174.090 -0.255 0.000 1.201 182 c CA -0.112 55.810 56.329 -0.679 0.000 1.803 182 c CB 0.710 42.378 42.510 -1.403 0.000 2.328 182 c HN 1.535 nan 8.230 nan 0.000 0.500 183 A N 1.591 124.339 122.820 -0.120 0.000 2.488 183 A HA 0.727 5.018 4.320 -0.048 0.000 0.298 183 A C -1.464 176.218 177.584 0.163 0.000 1.044 183 A CA -0.455 51.589 52.037 0.013 0.000 0.693 183 A CB 0.602 19.588 19.000 -0.024 0.000 1.272 183 A HN 0.897 nan 8.150 nan 0.000 0.402 184 Y N 1.096 121.490 120.300 0.157 0.000 2.301 184 Y HA 0.294 4.815 4.550 -0.049 0.000 0.328 184 Y C 1.477 177.464 175.900 0.145 0.000 1.242 184 Y CA 0.102 58.289 58.100 0.144 0.000 1.323 184 Y CB 1.105 39.612 38.460 0.078 0.000 1.266 184 Y HN 0.791 nan 8.280 nan 0.000 0.527 185 K N 1.139 121.742 120.400 0.340 0.000 2.365 185 K HA -0.058 4.233 4.320 -0.048 0.000 0.199 185 K C -0.026 176.658 176.600 0.139 0.000 1.045 185 K CA 0.352 56.783 56.287 0.240 0.000 0.962 185 K CB -0.107 32.524 32.500 0.218 0.000 0.759 185 K HN 0.541 nan 8.250 nan 0.000 0.469 186 K N 1.123 121.327 120.400 -0.327 0.000 2.315 186 K HA -0.296 3.995 4.320 -0.048 0.000 0.278 186 K C 0.018 176.379 176.600 -0.399 0.000 1.367 186 K CA 1.283 57.291 56.287 -0.466 0.000 1.203 186 K CB -0.423 31.586 32.500 -0.819 0.000 0.726 186 K HN 0.320 nan 8.250 nan 0.000 0.477 187 R N -0.663 119.733 120.500 -0.173 0.000 3.041 187 R HA 0.798 5.109 4.340 -0.048 0.000 0.254 187 R C -0.371 176.040 176.300 0.185 0.000 1.244 187 R CA -0.724 55.421 56.100 0.074 0.000 1.023 187 R CB 1.633 31.956 30.300 0.038 0.000 1.332 187 R HN 1.102 nan 8.270 nan 0.000 0.463 188 G N 0.142 109.048 108.800 0.176 0.000 2.316 188 G HA2 0.298 4.229 3.960 -0.048 0.000 0.468 188 G HA3 0.298 4.229 3.960 -0.048 0.000 0.468 188 G C -2.114 172.876 174.900 0.150 0.000 1.523 188 G CA -0.159 45.033 45.100 0.154 0.000 0.972 188 G HN 0.771 nan 8.290 nan 0.000 0.667 189 D N -0.806 119.668 120.400 0.124 0.000 2.710 189 D HA 0.737 5.348 4.640 -0.048 0.000 0.276 189 D C 0.364 176.739 176.300 0.124 0.000 1.267 189 D CA 0.617 54.694 54.000 0.128 0.000 0.772 189 D CB 1.536 42.387 40.800 0.085 0.000 1.299 189 D HN 1.257 nan 8.370 nan 0.000 0.421 190 A N 0.104 123.006 122.820 0.138 0.000 2.296 190 A HA 0.638 4.930 4.320 -0.048 0.000 0.264 190 A C 0.083 177.715 177.584 0.080 0.000 1.097 190 A CA -0.120 51.986 52.037 0.114 0.000 0.811 190 A CB 0.465 19.529 19.000 0.107 0.000 1.072 190 A HN 0.645 nan 8.150 nan 0.000 0.495 191 c N -0.910 117.740 118.600 0.083 0.000 3.340 191 c HA 0.503 5.044 4.570 -0.048 0.000 0.333 191 c C -0.003 174.143 174.090 0.094 0.000 1.464 191 c CA -0.580 55.796 56.329 0.079 0.000 1.337 191 c CB 1.082 43.636 42.510 0.073 0.000 1.740 191 c HN 0.991 nan 8.230 nan 0.000 0.450 192 E N 0.181 120.435 120.200 0.090 0.000 2.608 192 E HA 0.298 4.619 4.350 -0.048 0.000 0.259 192 E C 1.098 177.766 176.600 0.113 0.000 0.951 192 E CA 1.720 58.180 56.400 0.101 0.000 0.945 192 E CB 0.191 29.941 29.700 0.083 0.000 0.916 192 E HN 1.324 nan 8.360 nan 0.000 0.477 193 G N 4.472 113.351 108.800 0.131 0.000 2.217 193 G HA2 -0.249 3.683 3.960 -0.048 0.000 0.246 193 G HA3 -0.249 3.683 3.960 -0.048 0.000 0.246 193 G C 0.656 175.658 174.900 0.170 0.000 0.990 193 G CA 0.316 45.503 45.100 0.146 0.000 0.627 193 G HN 0.650 nan 8.290 nan 0.000 0.522 194 D N 1.050 121.543 120.400 0.155 0.000 2.289 194 D HA 0.160 4.771 4.640 -0.048 0.000 0.207 194 D C 1.462 177.857 176.300 0.159 0.000 0.966 194 D CA 0.857 54.950 54.000 0.154 0.000 0.868 194 D CB -0.096 40.781 40.800 0.128 0.000 0.943 194 D HN 0.387 nan 8.370 nan 0.000 0.514 195 S N -0.167 115.634 115.700 0.168 0.000 2.952 195 S HA 0.143 4.584 4.470 -0.048 0.000 0.351 195 S C 1.572 176.227 174.600 0.092 0.000 1.211 195 S CA 0.960 59.263 58.200 0.172 0.000 1.002 195 S CB 0.303 63.653 63.200 0.251 0.000 0.702 195 S HN 0.514 nan 8.310 nan 0.000 0.495 196 G N 2.194 111.035 108.800 0.069 0.000 2.179 196 G HA2 -0.196 3.735 3.960 -0.048 0.000 0.260 196 G HA3 -0.196 3.735 3.960 -0.048 0.000 0.260 196 G C 0.391 175.377 174.900 0.145 0.000 0.977 196 G CA 0.077 45.216 45.100 0.065 0.000 0.641 196 G HN 1.182 nan 8.290 nan 0.000 0.533 197 G N 0.317 109.220 108.800 0.172 0.000 2.537 197 G HA2 0.649 4.581 3.960 -0.048 0.000 0.273 197 G HA3 0.649 4.581 3.960 -0.048 0.000 0.273 197 G C -2.116 172.930 174.900 0.244 0.000 1.189 197 G CA -0.530 44.689 45.100 0.198 0.000 0.881 197 G HN 0.289 nan 8.290 nan 0.000 0.535 198 P HA 0.244 nan 4.420 nan 0.000 0.290 198 P C -1.325 176.162 177.300 0.311 0.000 1.276 198 P CA -0.473 62.791 63.100 0.273 0.000 0.808 198 P CB 1.346 33.201 31.700 0.259 0.000 0.966 199 F N 5.751 125.819 119.950 0.195 0.000 2.334 199 F HA 0.342 4.840 4.527 -0.047 0.000 0.367 199 F C -0.337 175.548 175.800 0.142 0.000 1.115 199 F CA -0.516 57.560 58.000 0.127 0.000 1.116 199 F CB 0.519 39.517 39.000 -0.004 0.000 1.230 199 F HN 0.147 nan 8.300 nan 0.000 0.484 200 V N 4.352 124.231 119.914 -0.059 0.000 2.769 200 V HA 0.691 4.782 4.120 -0.048 0.000 0.312 200 V C -0.489 175.640 176.094 0.059 0.000 1.058 200 V CA -0.994 61.365 62.300 0.098 0.000 0.952 200 V CB 1.964 33.897 31.823 0.182 0.000 1.019 200 V HN 0.803 nan 8.190 nan 0.000 0.445 201 M N 2.524 122.229 119.600 0.175 0.000 2.591 201 M HA 0.561 5.012 4.480 -0.048 0.000 0.306 201 M C -0.743 175.513 176.300 -0.075 0.000 1.190 201 M CA -0.613 54.727 55.300 0.067 0.000 0.889 201 M CB 2.623 35.243 32.600 0.035 0.000 1.728 201 M HN 0.796 nan 8.290 nan 0.000 0.458 202 K N 1.096 121.196 120.400 -0.501 0.000 2.316 202 K HA 0.368 4.659 4.320 -0.048 0.000 0.267 202 K C 0.175 176.547 176.600 -0.381 0.000 1.025 202 K CA -0.249 55.525 56.287 -0.855 0.000 0.896 202 K CB 1.481 32.954 32.500 -1.712 0.000 1.124 202 K HN 0.732 nan 8.250 nan 0.000 0.451 203 S N 4.035 119.644 115.700 -0.151 0.000 2.159 203 S HA -0.204 4.237 4.470 -0.048 0.000 0.163 203 S C 0.901 175.429 174.600 -0.120 0.000 1.394 203 S CA 1.433 59.596 58.200 -0.062 0.000 2.434 203 S CB -0.533 62.722 63.200 0.091 0.000 0.341 203 S HN 1.044 nan 8.310 nan 0.000 0.348 204 N N 0.541 119.242 118.700 0.001 0.000 2.048 204 N HA -0.378 4.333 4.740 -0.048 0.000 0.229 204 N C 0.035 175.538 175.510 -0.011 0.000 1.384 204 N CA 1.250 54.307 53.050 0.011 0.000 0.812 204 N CB -1.568 36.949 38.487 0.050 0.000 1.303 204 N HN 0.687 nan 8.380 nan 0.000 0.639 205 N N -1.347 117.323 118.700 -0.050 0.000 2.741 205 N HA -0.173 4.538 4.740 -0.048 0.000 0.250 205 N C -0.953 174.479 175.510 -0.130 0.000 1.115 205 N CA 1.214 54.200 53.050 -0.106 0.000 0.724 205 N CB -0.570 37.880 38.487 -0.063 0.000 1.090 205 N HN 0.540 nan 8.380 nan 0.000 0.558 206 R N -0.850 119.577 120.500 -0.121 0.000 2.604 206 R HA 0.408 4.720 4.340 -0.048 0.000 0.287 206 R C -0.644 175.490 176.300 -0.277 0.000 0.970 206 R CA -0.580 55.425 56.100 -0.157 0.000 0.946 206 R CB 0.719 30.890 30.300 -0.214 0.000 1.127 206 R HN 0.113 nan 8.270 nan 0.000 0.473 207 W N 2.109 123.245 121.300 -0.273 0.000 2.316 207 W HA 0.265 4.900 4.660 -0.041 0.000 0.311 207 W C -0.516 175.638 176.519 -0.608 0.000 1.217 207 W CA 0.007 57.161 57.345 -0.318 0.000 1.199 207 W CB 0.508 29.799 29.460 -0.283 0.000 1.202 207 W HN 0.397 nan 8.180 nan 0.000 0.528 208 Y N 1.460 121.749 120.300 -0.018 0.000 2.377 208 Y HA 0.213 4.735 4.550 -0.047 0.000 0.339 208 Y C 0.274 176.158 175.900 -0.027 0.000 1.011 208 Y CA -1.268 56.799 58.100 -0.056 0.000 1.093 208 Y CB 1.654 40.095 38.460 -0.031 0.000 1.201 208 Y HN 0.327 nan 8.280 nan 0.000 0.455 209 Q N 3.438 123.298 119.800 0.101 0.000 2.377 209 Q HA 0.200 4.511 4.340 -0.048 0.000 0.249 209 Q C -0.044 176.104 176.000 0.248 0.000 1.005 209 Q CA -0.401 55.483 55.803 0.136 0.000 0.912 209 Q CB 0.593 29.373 28.738 0.070 0.000 1.223 209 Q HN 0.740 nan 8.270 nan 0.000 0.459 210 M N 2.030 121.821 119.600 0.317 0.000 2.435 210 M HA 0.288 4.739 4.480 -0.048 0.000 0.265 210 M C 0.694 177.235 176.300 0.402 0.000 1.104 210 M CA 0.544 56.022 55.300 0.295 0.000 1.140 210 M CB 0.092 32.816 32.600 0.206 0.000 1.372 210 M HN 0.585 nan 8.290 nan 0.000 0.456 211 G N 0.278 109.374 108.800 0.492 0.000 2.690 211 G HA2 0.706 4.637 3.960 -0.048 0.000 0.293 211 G HA3 0.706 4.637 3.960 -0.048 0.000 0.293 211 G C -1.506 173.629 174.900 0.392 0.000 1.399 211 G CA -0.576 44.788 45.100 0.439 0.000 0.890 211 G HN 0.120 nan 8.290 nan 0.000 0.485 212 I N 0.677 121.436 120.570 0.315 0.000 2.433 212 I HA 0.283 4.424 4.170 -0.048 0.000 0.292 212 I C 0.136 176.399 176.117 0.242 0.000 1.001 212 I CA -1.098 60.371 61.300 0.280 0.000 1.119 212 I CB 2.358 40.480 38.000 0.205 0.000 1.289 212 I HN 0.146 nan 8.210 nan 0.000 0.438 213 V N 5.097 125.150 119.914 0.232 0.000 2.493 213 V HA -0.020 4.072 4.120 -0.048 0.000 0.292 213 V C 0.793 176.903 176.094 0.026 0.000 1.016 213 V CA 0.782 63.092 62.300 0.016 0.000 1.097 213 V CB 0.730 32.621 31.823 0.113 0.000 0.947 213 V HN 0.979 nan 8.190 nan 0.000 0.479 214 S N 4.964 120.596 115.700 -0.113 0.000 3.249 214 S HA 0.350 4.791 4.470 -0.048 0.000 0.237 214 S C -0.154 174.568 174.600 0.203 0.000 1.007 214 S CA -0.064 58.242 58.200 0.176 0.000 0.811 214 S CB 0.566 63.871 63.200 0.175 0.000 0.832 214 S HN 0.868 nan 8.310 nan 0.000 0.573 215 W N 0.119 121.359 121.300 -0.101 0.000 3.066 215 W HA 0.665 5.296 4.660 -0.049 0.000 0.330 215 W C -0.724 175.791 176.519 -0.007 0.000 1.253 215 W CA -0.740 56.550 57.345 -0.091 0.000 1.187 215 W CB 0.408 29.789 29.460 -0.132 0.000 1.434 215 W HN 0.484 nan 8.180 nan 0.000 0.572 216 G N 0.624 109.581 108.800 0.262 0.000 2.673 216 G HA2 0.498 4.430 3.960 -0.048 0.000 0.292 216 G HA3 0.498 4.430 3.960 -0.048 0.000 0.292 216 G C -1.840 173.235 174.900 0.292 0.000 1.450 216 G CA -0.826 44.391 45.100 0.195 0.000 0.837 216 G HN 0.478 nan 8.290 nan 0.000 0.505 220 c N 1.003 119.629 118.600 0.044 0.000 3.246 220 c HA 0.769 5.310 4.570 -0.048 0.000 0.204 220 c C -0.051 174.057 174.090 0.031 0.000 1.879 220 c CA -0.655 55.699 56.329 0.042 0.000 1.318 220 c CB -1.209 41.330 42.510 0.049 0.000 2.288 220 c HN 0.551 nan 8.230 nan 0.000 0.530 221 R N 0.543 121.033 120.500 -0.017 0.000 2.979 221 R HA 0.101 4.412 4.340 -0.048 0.000 0.245 221 R C -2.053 174.207 176.300 -0.068 0.000 1.104 221 R CA -0.480 55.605 56.100 -0.025 0.000 1.056 221 R CB 0.956 31.251 30.300 -0.007 0.000 1.265 221 R HN 0.267 nan 8.270 nan 0.000 0.470 222 D N 0.347 120.720 120.400 -0.046 0.000 2.493 222 D HA 0.238 4.849 4.640 -0.048 0.000 0.240 222 D C 1.345 177.596 176.300 -0.082 0.000 1.142 222 D CA 2.430 56.395 54.000 -0.058 0.000 0.872 222 D CB 0.551 41.338 40.800 -0.021 0.000 1.173 222 D HN 0.733 nan 8.370 nan 0.000 0.467 223 G N 1.923 110.639 108.800 -0.140 0.000 2.155 223 G HA2 -0.331 3.600 3.960 -0.048 0.000 0.257 223 G HA3 -0.331 3.600 3.960 -0.048 0.000 0.257 223 G C 0.440 175.199 174.900 -0.235 0.000 0.983 223 G CA 0.634 45.656 45.100 -0.131 0.000 0.676 223 G HN 0.521 nan 8.290 nan 0.000 0.528 224 K N -1.158 119.002 120.400 -0.399 0.000 2.340 224 K HA 0.778 5.069 4.320 -0.048 0.000 0.244 224 K C -0.819 175.411 176.600 -0.616 0.000 0.973 224 K CA -0.833 55.277 56.287 -0.294 0.000 0.828 224 K CB 1.364 33.834 32.500 -0.049 0.000 1.226 224 K HN 0.135 nan 8.250 nan 0.000 0.437 225 Y N -0.961 119.343 120.300 0.007 0.000 2.570 225 Y HA 0.474 4.995 4.550 -0.048 0.000 0.345 225 Y C 0.648 176.437 175.900 -0.185 0.000 1.014 225 Y CA -1.185 56.841 58.100 -0.123 0.000 1.063 225 Y CB 1.960 40.247 38.460 -0.289 0.000 1.272 225 Y HN 0.665 nan 8.280 nan 0.000 0.477 226 G N 1.071 109.854 108.800 -0.028 0.000 2.442 226 G HA2 0.392 4.323 3.960 -0.048 0.000 0.249 226 G HA3 0.392 4.323 3.960 -0.048 0.000 0.249 226 G C -1.418 173.177 174.900 -0.509 0.000 1.263 226 G CA -0.024 44.965 45.100 -0.185 0.000 0.846 226 G HN 0.334 nan 8.290 nan 0.000 0.555 227 F N 0.396 119.816 119.950 -0.884 0.000 2.495 227 F HA 0.539 5.037 4.527 -0.049 0.000 0.327 227 F C -0.502 174.665 175.800 -1.055 0.000 1.103 227 F CA -0.465 56.958 58.000 -0.962 0.000 0.949 227 F CB 2.243 40.315 39.000 -1.547 0.000 1.142 227 F HN 0.350 nan 8.300 nan 0.000 0.457 228 Y N 0.364 120.300 120.300 -0.607 0.000 2.425 228 Y HA 0.368 4.889 4.550 -0.049 0.000 0.344 228 Y C 0.211 175.864 175.900 -0.411 0.000 0.969 228 Y CA -1.285 56.425 58.100 -0.649 0.000 1.052 228 Y CB 1.825 39.460 38.460 -1.376 0.000 1.215 228 Y HN 0.431 nan 8.280 nan 0.000 0.451 229 T N 3.088 117.647 114.554 0.008 0.000 2.902 229 T HA -0.074 4.247 4.350 -0.048 0.000 0.301 229 T C -0.151 174.683 174.700 0.222 0.000 1.012 229 T CA 0.098 62.275 62.100 0.128 0.000 1.151 229 T CB -0.221 68.738 68.868 0.153 0.000 0.946 229 T HN 0.434 nan 8.240 nan 0.000 0.542 230 H N 4.190 123.374 119.070 0.191 0.000 3.089 230 H HA 0.173 4.700 4.556 -0.048 0.000 0.262 230 H C 0.897 176.364 175.328 0.231 0.000 1.160 230 H CA -0.642 55.587 56.048 0.301 0.000 1.482 230 H CB 0.010 29.933 29.762 0.269 0.000 1.511 230 H HN 0.382 nan 8.280 nan 0.000 0.483 231 V N 6.098 126.288 119.914 0.461 0.000 2.379 231 V HA -0.238 3.853 4.120 -0.048 0.000 0.245 231 V C 2.198 178.491 176.094 0.332 0.000 1.044 231 V CA 1.533 64.041 62.300 0.346 0.000 1.036 231 V CB -0.849 31.157 31.823 0.306 0.000 0.664 231 V HN 0.629 nan 8.190 nan 0.000 0.453 232 F N 1.288 121.426 119.950 0.313 0.000 2.202 232 F HA -0.155 4.342 4.527 -0.049 0.000 0.301 232 F C 2.445 178.305 175.800 0.100 0.000 1.082 232 F CA 1.579 59.694 58.000 0.192 0.000 1.313 232 F CB -0.286 38.820 39.000 0.176 0.000 1.024 232 F HN -0.046 nan 8.300 nan 0.000 0.495 233 R N 0.067 120.476 120.500 -0.151 0.000 2.285 233 R HA 0.011 4.322 4.340 -0.048 0.000 0.213 233 R C 0.962 177.130 176.300 -0.219 0.000 1.068 233 R CA 0.912 56.789 56.100 -0.372 0.000 1.004 233 R CB -0.210 29.830 30.300 -0.434 0.000 0.873 233 R HN 0.371 nan 8.270 nan 0.000 0.467 234 L N -0.348 120.830 121.223 -0.075 0.000 3.168 234 L HA 0.181 4.492 4.340 -0.048 0.000 0.277 234 L C 1.670 178.619 176.870 0.131 0.000 1.245 234 L CA -0.216 54.672 54.840 0.079 0.000 1.035 234 L CB 0.370 42.517 42.059 0.147 0.000 1.399 234 L HN -0.161 nan 8.230 nan 0.000 0.580 235 K N 1.706 122.073 120.400 -0.055 0.000 2.155 235 K HA -0.136 4.155 4.320 -0.048 0.000 0.203 235 K C 2.288 178.870 176.600 -0.030 0.000 1.052 235 K CA 1.422 57.692 56.287 -0.028 0.000 0.948 235 K CB 0.213 32.667 32.500 -0.077 0.000 0.728 235 K HN 0.357 nan 8.250 nan 0.000 0.448 236 K N 0.602 120.970 120.400 -0.055 0.000 2.001 236 K HA -0.222 4.069 4.320 -0.048 0.000 0.214 236 K C 1.707 178.326 176.600 0.031 0.000 1.050 236 K CA 1.897 58.173 56.287 -0.020 0.000 0.934 236 K CB -1.691 30.802 32.500 -0.012 0.000 0.718 236 K HN 0.472 nan 8.250 nan 0.000 0.443 237 W N 0.738 122.020 121.300 -0.030 0.000 2.325 237 W HA -0.136 4.495 4.660 -0.049 0.000 0.299 237 W C 1.766 178.254 176.519 -0.053 0.000 1.215 237 W CA 1.965 59.297 57.345 -0.022 0.000 1.244 237 W CB -0.192 29.316 29.460 0.081 0.000 1.140 237 W HN 0.298 nan 8.180 nan 0.000 0.523 238 I N 0.189 120.681 120.570 -0.129 0.000 2.202 238 I HA -0.319 3.822 4.170 -0.048 0.000 0.242 238 I C 2.643 178.469 176.117 -0.484 0.000 1.091 238 I CA 1.367 62.421 61.300 -0.410 0.000 1.368 238 I CB -0.676 37.257 38.000 -0.111 0.000 1.058 238 I HN -0.010 nan 8.210 nan 0.000 0.410 239 Q N 0.503 120.125 119.800 -0.297 0.000 2.245 239 Q HA -0.104 4.207 4.340 -0.048 0.000 0.201 239 Q C 2.127 177.935 176.000 -0.320 0.000 0.955 239 Q CA 0.761 56.393 55.803 -0.286 0.000 0.870 239 Q CB -0.046 28.594 28.738 -0.164 0.000 0.945 239 Q HN 0.436 nan 8.270 nan 0.000 0.461 240 K N 0.303 120.513 120.400 -0.316 0.000 1.987 240 K HA -0.137 4.154 4.320 -0.048 0.000 0.216 240 K C 2.126 178.465 176.600 -0.437 0.000 1.051 240 K CA 1.333 57.432 56.287 -0.314 0.000 0.942 240 K CB -0.450 31.901 32.500 -0.248 0.000 0.722 240 K HN 0.053 nan 8.250 nan 0.000 0.444 241 V N 1.491 121.012 119.914 -0.655 0.000 2.392 241 V HA -0.248 3.843 4.120 -0.048 0.000 0.249 241 V C 2.292 178.024 176.094 -0.603 0.000 1.059 241 V CA 1.663 63.561 62.300 -0.670 0.000 1.051 241 V CB -0.324 30.845 31.823 -1.089 0.000 0.658 241 V HN 0.266 nan 8.190 nan 0.000 0.455 242 I N -0.450 119.701 120.570 -0.698 0.000 2.584 242 I HA -0.110 4.032 4.170 -0.048 0.000 0.255 242 I C 1.929 177.846 176.117 -0.333 0.000 1.145 242 I CA 0.995 61.886 61.300 -0.682 0.000 1.462 242 I CB -0.230 37.303 38.000 -0.779 0.000 1.102 242 I HN 0.247 nan 8.210 nan 0.000 0.433 243 D N 0.156 120.373 120.400 -0.306 0.000 2.312 243 D HA -0.189 4.423 4.640 -0.048 0.000 0.211 243 D C 1.990 178.156 176.300 -0.224 0.000 0.964 243 D CA 0.873 54.746 54.000 -0.211 0.000 0.877 243 D CB 0.100 40.786 40.800 -0.190 0.000 0.924 243 D HN 0.504 nan 8.370 nan 0.000 0.515 244 Q N -1.161 118.434 119.800 -0.343 0.000 2.316 244 Q HA 0.110 4.421 4.340 -0.048 0.000 0.235 244 Q C 0.268 175.940 176.000 -0.548 0.000 0.863 244 Q CA 0.225 55.731 55.803 -0.496 0.000 0.939 244 Q CB 0.086 28.389 28.738 -0.725 0.000 1.108 244 Q HN 0.081 nan 8.270 nan 0.000 0.522 245 F N 1.108 121.035 119.950 -0.039 0.000 2.908 245 F HA 0.622 5.120 4.527 -0.048 0.000 0.328 245 F C 0.597 176.521 175.800 0.207 0.000 1.211 245 F CA 0.028 58.088 58.000 0.100 0.000 1.291 245 F CB 1.304 40.387 39.000 0.137 0.000 0.962 245 F HN 0.271 nan 8.300 nan 0.000 0.505 246 G N 0.000 108.946 108.800 0.244 0.000 5.446 246 G HA2 0.000 3.931 3.960 -0.048 0.000 0.244 246 G HA3 0.000 3.931 3.960 -0.048 0.000 0.244 246 G CA 0.000 45.240 45.100 0.234 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925