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 1anc_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQR DATA SEQUENCE LXXGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVKW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 17 V N 4.202 124.127 119.914 0.018 0.000 2.407 17 V HA 0.662 4.782 4.120 0.000 0.000 0.278 17 V C 1.201 177.306 176.094 0.018 0.000 1.037 17 V CA 0.546 62.855 62.300 0.015 0.000 0.900 17 V CB 1.119 32.953 31.823 0.018 0.000 0.983 17 V HN 1.154 nan 8.190 nan 0.000 0.459 18 G N 3.574 112.379 108.800 0.008 0.000 2.153 18 G HA2 -0.166 3.794 3.960 0.000 0.000 0.252 18 G HA3 -0.166 3.794 3.960 0.000 0.000 0.252 18 G C 0.531 175.450 174.900 0.031 0.000 0.994 18 G CA 0.240 45.344 45.100 0.007 0.000 0.698 18 G HN 1.279 nan 8.290 nan 0.000 0.521 19 G N -0.638 108.173 108.800 0.019 0.000 2.531 19 G HA2 0.795 4.755 3.960 0.000 0.000 0.253 19 G HA3 0.795 4.755 3.960 0.000 0.000 0.253 19 G C -0.216 174.728 174.900 0.074 0.000 1.439 19 G CA -0.319 44.785 45.100 0.006 0.000 1.056 19 G HN 1.302 nan 8.290 nan 0.000 0.555 20 Y N -3.422 116.871 120.300 -0.012 0.000 2.581 20 Y HA 0.668 5.218 4.550 -0.000 0.000 0.345 20 Y C -0.133 175.757 175.900 -0.017 0.000 1.036 20 Y CA -1.383 56.711 58.100 -0.011 0.000 1.042 20 Y CB 0.646 39.103 38.460 -0.006 0.000 1.289 20 Y HN 0.386 nan 8.280 nan 0.000 0.471 21 T N 2.734 117.354 114.554 0.110 0.000 2.799 21 T HA 0.185 4.535 4.350 0.000 0.000 0.296 21 T C -0.052 174.714 174.700 0.110 0.000 0.947 21 T CA -0.264 61.867 62.100 0.051 0.000 1.141 21 T CB -0.665 68.263 68.868 0.100 0.000 0.891 21 T HN 0.762 nan 8.240 nan 0.000 0.533 22 c N 4.325 122.923 118.600 -0.003 0.000 2.703 22 c HA 0.107 4.677 4.570 0.000 0.000 0.411 22 c C 1.153 175.300 174.090 0.095 0.000 1.290 22 c CA -0.972 55.378 56.329 0.034 0.000 2.054 22 c CB -0.282 42.186 42.510 -0.069 0.000 2.732 22 c HN 0.641 nan 8.230 nan 0.000 0.650 23 Q N 1.483 121.312 119.800 0.047 0.000 2.337 23 Q HA 0.088 4.428 4.340 0.000 0.000 0.270 23 Q C 0.284 176.170 176.000 -0.191 0.000 1.002 23 Q CA 0.369 56.147 55.803 -0.042 0.000 0.888 23 Q CB 0.296 29.025 28.738 -0.015 0.000 1.222 23 Q HN 0.790 nan 8.270 nan 0.000 0.400 24 E N 3.370 123.321 120.200 -0.414 0.000 2.694 24 E HA -0.204 4.146 4.350 0.000 0.000 0.250 24 E C -0.250 176.190 176.600 -0.266 0.000 0.963 24 E CA 0.238 56.236 56.400 -0.670 0.000 0.949 24 E CB 0.071 29.440 29.700 -0.552 0.000 0.911 24 E HN 0.489 nan 8.360 nan 0.000 0.500 25 N N 2.328 120.929 118.700 -0.165 0.000 2.741 25 N HA -0.233 4.507 4.740 0.000 0.000 0.251 25 N C 0.546 176.014 175.510 -0.069 0.000 1.112 25 N CA 1.195 54.208 53.050 -0.062 0.000 0.750 25 N CB -1.774 36.692 38.487 -0.035 0.000 1.119 25 N HN 0.560 nan 8.380 nan 0.000 0.561 26 S N -1.712 113.938 115.700 -0.084 0.000 2.562 26 S HA 0.163 4.633 4.470 0.000 0.000 0.221 26 S C 0.768 175.309 174.600 -0.098 0.000 0.975 26 S CA 0.363 58.526 58.200 -0.061 0.000 0.918 26 S CB 0.520 63.700 63.200 -0.032 0.000 0.772 26 S HN 0.104 nan 8.310 nan 0.000 0.531 27 V N 3.309 123.102 119.914 -0.203 0.000 2.320 27 V HA 0.352 4.472 4.120 0.000 0.000 0.257 27 V C -1.850 173.926 176.094 -0.531 0.000 0.996 27 V CA -1.417 60.587 62.300 -0.494 0.000 0.928 27 V CB 0.974 32.505 31.823 -0.486 0.000 1.169 27 V HN 0.229 nan 8.190 nan 0.000 0.475 28 P HA -0.102 nan 4.420 nan 0.000 0.234 28 P C 0.887 178.158 177.300 -0.048 0.000 1.167 28 P CA 0.940 63.971 63.100 -0.115 0.000 0.763 28 P CB 0.049 31.750 31.700 0.001 0.000 0.835 29 Y N -1.588 118.742 120.300 0.050 0.000 2.462 29 Y HA 0.407 4.957 4.550 -0.000 0.000 0.261 29 Y C 1.116 177.058 175.900 0.070 0.000 1.146 29 Y CA -1.160 56.974 58.100 0.056 0.000 1.283 29 Y CB -1.231 37.255 38.460 0.044 0.000 1.090 29 Y HN -0.161 nan 8.280 nan 0.000 0.526 30 Q N 2.802 122.494 119.800 -0.181 0.000 2.313 30 Q HA 0.437 4.777 4.340 0.000 0.000 0.266 30 Q C -0.483 175.610 176.000 0.155 0.000 0.989 30 Q CA -0.349 55.438 55.803 -0.028 0.000 0.890 30 Q CB 1.258 29.877 28.738 -0.198 0.000 1.200 30 Q HN 0.360 nan 8.270 nan 0.000 0.396 31 V N 0.646 120.688 119.914 0.213 0.000 3.040 31 V HA 0.833 4.953 4.120 0.000 0.000 0.312 31 V C -0.861 175.399 176.094 0.276 0.000 1.115 31 V CA -0.706 61.724 62.300 0.216 0.000 0.998 31 V CB 2.104 33.997 31.823 0.118 0.000 1.042 31 V HN 0.727 nan 8.190 nan 0.000 0.433 32 S N 2.821 118.599 115.700 0.131 0.000 2.449 32 S HA 0.699 5.169 4.470 0.000 0.000 0.310 32 S C -0.670 173.831 174.600 -0.165 0.000 1.096 32 S CA -0.728 57.488 58.200 0.027 0.000 1.095 32 S CB 0.514 63.526 63.200 -0.313 0.000 1.007 32 S HN 0.789 nan 8.310 nan 0.000 0.474 33 L N 4.929 125.931 121.223 -0.369 0.000 2.276 33 L HA 0.491 4.831 4.340 0.000 0.000 0.286 33 L C 0.379 176.826 176.870 -0.705 0.000 1.061 33 L CA -0.565 53.913 54.840 -0.603 0.000 0.807 33 L CB 1.028 42.601 42.059 -0.811 0.000 1.177 33 L HN 0.722 nan 8.230 nan 0.000 0.429 38 G N 1.179 109.850 108.800 -0.214 0.000 2.195 38 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 38 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 38 G C -0.281 174.668 174.900 0.081 0.000 0.984 38 G CA 0.813 45.887 45.100 -0.042 0.000 0.633 38 G HN 1.350 nan 8.290 nan 0.000 0.525 39 Y N -2.097 118.204 120.300 0.002 0.000 2.641 39 Y HA 0.712 5.262 4.550 0.000 0.000 0.333 39 Y C -0.416 175.536 175.900 0.087 0.000 1.174 39 Y CA -1.596 56.520 58.100 0.027 0.000 1.057 39 Y CB 0.361 38.843 38.460 0.036 0.000 1.322 39 Y HN 0.341 nan 8.280 nan 0.000 0.457 40 H N 2.932 122.037 119.070 0.058 0.000 2.767 40 H HA 0.212 4.768 4.556 -0.000 0.000 0.316 40 H C -0.720 174.704 175.328 0.160 0.000 1.059 40 H CA 0.461 56.475 56.048 -0.058 0.000 1.461 40 H CB 0.952 30.637 29.762 -0.129 0.000 1.475 40 H HN 0.889 nan 8.280 nan 0.000 0.531 41 F N 2.055 121.575 119.950 -0.716 0.000 2.880 41 F HA 0.409 4.936 4.527 0.000 0.000 0.346 41 F C -0.560 174.996 175.800 -0.406 0.000 1.054 41 F CA -0.700 57.085 58.000 -0.359 0.000 1.151 41 F CB 0.163 39.061 39.000 -0.171 0.000 1.066 41 F HN 0.335 nan 8.300 nan 0.000 0.566 42 c N 0.429 118.328 118.600 -1.167 0.000 3.312 42 c HA 0.783 5.353 4.570 0.000 0.000 0.332 42 c C 0.548 174.437 174.090 -0.336 0.000 1.340 42 c CA -0.467 55.525 56.329 -0.561 0.000 1.265 42 c CB 1.210 43.404 42.510 -0.526 0.000 1.563 42 c HN 0.711 nan 8.230 nan 0.000 0.471 43 G N -0.216 108.573 108.800 -0.020 0.000 2.705 43 G HA2 0.867 4.827 3.960 0.000 0.000 0.299 43 G HA3 0.867 4.827 3.960 0.000 0.000 0.299 43 G C -0.373 174.544 174.900 0.028 0.000 1.315 43 G CA 0.113 45.293 45.100 0.132 0.000 1.045 43 G HN 1.455 nan 8.290 nan 0.000 0.517 44 G N -1.803 107.048 108.800 0.086 0.000 2.550 44 G HA2 0.536 4.496 3.960 0.000 0.000 0.293 44 G HA3 0.536 4.496 3.960 0.000 0.000 0.293 44 G C -1.378 173.605 174.900 0.139 0.000 1.402 44 G CA -0.277 44.868 45.100 0.076 0.000 0.784 44 G HN 0.914 nan 8.290 nan 0.000 0.482 45 S N -0.768 115.019 115.700 0.145 0.000 2.521 45 S HA 0.556 5.026 4.470 0.000 0.000 0.295 45 S C -0.937 173.763 174.600 0.167 0.000 1.098 45 S CA -0.513 57.807 58.200 0.201 0.000 0.999 45 S CB 1.812 65.111 63.200 0.166 0.000 1.034 45 S HN 0.757 nan 8.310 nan 0.000 0.483 46 L N 4.693 126.032 121.223 0.193 0.000 2.283 46 L HA 0.459 4.799 4.340 0.000 0.000 0.287 46 L C 0.572 177.525 176.870 0.139 0.000 1.073 46 L CA 0.110 55.047 54.840 0.161 0.000 0.822 46 L CB 0.015 42.170 42.059 0.160 0.000 1.186 46 L HN 0.820 nan 8.230 nan 0.000 0.436 47 I N 1.245 121.892 120.570 0.129 0.000 3.968 47 I HA 0.417 4.587 4.170 0.000 0.000 0.328 47 I C -0.241 175.930 176.117 0.090 0.000 1.290 47 I CA -0.182 61.169 61.300 0.086 0.000 1.163 47 I CB -0.095 37.943 38.000 0.063 0.000 1.024 47 I HN 0.688 nan 8.210 nan 0.000 0.413 48 N N 0.099 118.880 118.700 0.134 0.000 3.127 48 N HA 0.016 4.756 4.740 0.000 0.000 0.239 48 N C -0.084 175.511 175.510 0.142 0.000 1.407 48 N CA -0.084 53.044 53.050 0.130 0.000 0.891 48 N CB 0.387 38.951 38.487 0.127 0.000 1.447 48 N HN -0.001 nan 8.380 nan 0.000 0.507 49 D N -0.886 119.581 120.400 0.112 0.000 2.389 49 D HA -0.189 4.451 4.640 0.000 0.000 0.221 49 D C 0.539 176.883 176.300 0.073 0.000 0.974 49 D CA 1.378 55.429 54.000 0.085 0.000 0.923 49 D CB 0.153 40.989 40.800 0.061 0.000 0.892 49 D HN 0.725 nan 8.370 nan 0.000 0.518 50 Q N -1.971 117.901 119.800 0.120 0.000 2.113 50 Q HA 0.208 4.548 4.340 0.000 0.000 0.225 50 Q C -1.067 174.826 176.000 -0.177 0.000 0.786 50 Q CA -0.448 55.345 55.803 -0.017 0.000 0.989 50 Q CB 0.694 29.401 28.738 -0.053 0.000 1.174 50 Q HN 0.153 nan 8.270 nan 0.000 0.470 51 W N -0.109 121.193 121.300 0.004 0.000 2.883 51 W HA 0.599 5.259 4.660 -0.000 0.000 0.335 51 W C -0.972 175.556 176.519 0.014 0.000 1.083 51 W CA -0.658 56.687 57.345 0.000 0.000 1.233 51 W CB 1.630 31.081 29.460 -0.016 0.000 1.412 51 W HN -0.319 nan 8.180 nan 0.000 0.490 52 V N 3.604 123.669 119.914 0.251 0.000 2.555 52 V HA 0.549 4.669 4.120 0.000 0.000 0.302 52 V C -0.851 175.355 176.094 0.187 0.000 1.038 52 V CA -1.176 61.226 62.300 0.169 0.000 0.887 52 V CB 1.829 33.704 31.823 0.086 0.000 0.991 52 V HN 0.319 nan 8.190 nan 0.000 0.434 53 V N 4.332 124.333 119.914 0.147 0.000 2.435 53 V HA 0.852 4.972 4.120 0.000 0.000 0.290 53 V C -0.064 176.082 176.094 0.086 0.000 1.030 53 V CA 0.528 62.907 62.300 0.132 0.000 0.881 53 V CB 1.763 33.660 31.823 0.124 0.000 0.983 53 V HN 1.028 nan 8.190 nan 0.000 0.445 54 S N 4.541 120.275 115.700 0.058 0.000 2.903 54 S HA 0.902 5.372 4.470 0.000 0.000 0.314 54 S C -0.516 174.051 174.600 -0.056 0.000 1.177 54 S CA -0.020 58.176 58.200 -0.005 0.000 0.859 54 S CB 1.698 64.876 63.200 -0.037 0.000 1.265 54 S HN 1.484 nan 8.310 nan 0.000 0.584 55 A N 0.482 123.213 122.820 -0.149 0.000 2.306 55 A HA 0.767 5.087 4.320 0.000 0.000 0.314 55 A C 1.037 178.417 177.584 -0.339 0.000 1.164 55 A CA 0.097 51.977 52.037 -0.262 0.000 0.822 55 A CB 0.647 19.384 19.000 -0.437 0.000 1.130 55 A HN 1.295 nan 8.150 nan 0.000 0.496 56 A N 1.039 123.573 122.820 -0.476 0.000 2.019 56 A HA -0.147 4.173 4.320 0.000 0.000 0.219 56 A C 1.715 178.940 177.584 -0.599 0.000 1.164 56 A CA 1.744 53.384 52.037 -0.662 0.000 0.644 56 A CB -0.966 17.273 19.000 -1.270 0.000 0.805 56 A HN 1.076 nan 8.150 nan 0.000 0.449 57 H N -2.283 116.477 119.070 -0.516 0.000 2.559 57 H HA -0.007 4.549 4.556 0.000 0.000 0.273 57 H C 1.228 176.581 175.328 0.042 0.000 1.000 57 H CA 1.219 57.197 56.048 -0.116 0.000 1.195 57 H CB -0.570 29.226 29.762 0.056 0.000 1.368 57 H HN 0.397 nan 8.280 nan 0.000 0.592 58 c N 1.096 119.563 118.600 -0.221 0.000 2.697 58 c HA 0.090 4.660 4.570 0.000 0.000 0.267 58 c C 0.796 174.989 174.090 0.171 0.000 1.278 58 c CA -0.705 55.635 56.329 0.019 0.000 1.708 58 c CB -2.255 40.196 42.510 -0.098 0.000 1.860 58 c HN 0.539 nan 8.230 nan 0.000 0.589 59 Y N 3.107 123.405 120.300 -0.003 0.000 2.712 59 Y HA 0.206 4.756 4.550 0.000 0.000 0.333 59 Y C 0.396 176.303 175.900 0.011 0.000 1.225 59 Y CA 1.024 59.134 58.100 0.017 0.000 1.499 59 Y CB 0.141 38.602 38.460 0.002 0.000 1.288 59 Y HN 0.262 nan 8.280 nan 0.000 0.575 60 K N 2.829 122.806 120.400 -0.705 0.000 2.527 60 K HA 0.173 4.493 4.320 0.000 0.000 0.260 60 K C 0.378 176.457 176.600 -0.868 0.000 0.937 60 K CA -0.124 55.821 56.287 -0.569 0.000 0.826 60 K CB 2.017 34.259 32.500 -0.429 0.000 1.359 60 K HN 0.607 nan 8.250 nan 0.000 0.434 61 S N 1.256 116.671 115.700 -0.474 0.000 2.447 61 S HA -0.029 4.441 4.470 0.000 0.000 0.233 61 S C 0.486 174.961 174.600 -0.208 0.000 1.006 61 S CA 0.515 58.550 58.200 -0.274 0.000 0.957 61 S CB 0.023 63.196 63.200 -0.044 0.000 0.773 61 S HN 0.513 nan 8.310 nan 0.000 0.507 62 R N -0.086 120.289 120.500 -0.207 0.000 2.515 62 R HA 0.695 5.035 4.340 0.000 0.000 0.291 62 R C -1.572 174.641 176.300 -0.146 0.000 1.046 62 R CA -0.301 55.711 56.100 -0.148 0.000 0.914 62 R CB 1.812 32.047 30.300 -0.109 0.000 1.191 62 R HN 0.266 nan 8.270 nan 0.000 0.435 63 I N 1.625 122.129 120.570 -0.110 0.000 2.722 63 I HA 0.303 4.473 4.170 0.000 0.000 0.295 63 I C -0.307 175.764 176.117 -0.076 0.000 1.161 63 I CA -0.775 60.489 61.300 -0.060 0.000 1.032 63 I CB 2.498 40.482 38.000 -0.027 0.000 1.244 63 I HN 0.542 nan 8.210 nan 0.000 0.421 64 Q N 5.068 124.815 119.800 -0.087 0.000 2.633 64 Q HA 0.710 5.050 4.340 0.000 0.000 0.208 64 Q C -1.225 174.694 176.000 -0.136 0.000 1.010 64 Q CA -0.791 54.944 55.803 -0.112 0.000 0.982 64 Q CB 2.067 30.716 28.738 -0.148 0.000 1.334 64 Q HN 0.594 nan 8.270 nan 0.000 0.508 65 R N 0.520 120.982 120.500 -0.064 0.000 2.937 65 R HA 0.296 4.636 4.340 0.000 0.000 0.273 65 R C -1.568 174.798 176.300 0.111 0.000 1.176 65 R CA -0.315 55.810 56.100 0.041 0.000 1.132 65 R CB 0.623 30.802 30.300 -0.202 0.000 1.270 65 R HN 0.443 nan 8.270 nan 0.000 0.425 70 E N 0.010 120.339 120.200 0.215 0.000 2.313 70 E HA 0.457 4.807 4.350 0.000 0.000 0.272 70 E C 0.384 177.242 176.600 0.431 0.000 1.038 70 E CA -0.305 56.249 56.400 0.257 0.000 0.863 70 E CB 2.190 31.959 29.700 0.114 0.000 1.060 70 E HN 0.372 nan 8.360 nan 0.000 0.402 71 H N 2.316 121.546 119.070 0.266 0.000 2.654 71 H HA 0.160 4.716 4.556 0.000 0.000 0.170 71 H C -0.101 175.429 175.328 0.335 0.000 1.045 71 H CA 0.216 56.418 56.048 0.258 0.000 1.178 71 H CB 0.231 30.067 29.762 0.124 0.000 1.162 71 H HN 0.464 nan 8.280 nan 0.000 0.399 72 N N 0.630 119.380 118.700 0.085 0.000 2.406 72 N HA 0.089 4.829 4.740 0.000 0.000 0.251 72 N C 0.504 175.995 175.510 -0.031 0.000 1.069 72 N CA -0.118 52.930 53.050 -0.004 0.000 0.947 72 N CB 0.449 38.947 38.487 0.018 0.000 1.111 72 N HN 0.313 nan 8.380 nan 0.000 0.497 73 I N 3.655 124.127 120.570 -0.164 0.000 2.614 73 I HA -0.138 4.032 4.170 0.000 0.000 0.258 73 I C 1.079 177.082 176.117 -0.189 0.000 1.189 73 I CA 0.996 62.064 61.300 -0.386 0.000 1.462 73 I CB -0.103 37.391 38.000 -0.844 0.000 1.092 73 I HN 0.670 nan 8.210 nan 0.000 0.442 74 N N -0.813 117.830 118.700 -0.096 0.000 2.236 74 N HA 0.174 4.914 4.740 0.000 0.000 0.196 74 N C -0.495 175.013 175.510 -0.003 0.000 1.114 74 N CA 0.232 53.256 53.050 -0.043 0.000 0.859 74 N CB 1.277 39.745 38.487 -0.032 0.000 0.982 74 N HN 0.046 nan 8.380 nan 0.000 0.493 75 V N 1.760 121.680 119.914 0.010 0.000 2.588 75 V HA 0.357 4.477 4.120 0.000 0.000 0.304 75 V C 0.007 176.130 176.094 0.047 0.000 1.042 75 V CA -0.814 61.504 62.300 0.030 0.000 0.877 75 V CB 2.802 34.644 31.823 0.031 0.000 0.996 75 V HN -0.006 nan 8.190 nan 0.000 0.425 76 L N 4.170 125.420 121.223 0.045 0.000 2.433 76 L HA 0.292 4.632 4.340 0.000 0.000 0.275 76 L C 0.893 177.774 176.870 0.019 0.000 1.128 76 L CA 0.249 55.107 54.840 0.030 0.000 0.875 76 L CB 0.559 42.623 42.059 0.008 0.000 1.171 76 L HN 0.783 nan 8.230 nan 0.000 0.463 77 E N 1.775 121.989 120.200 0.022 0.000 2.489 77 E HA 0.170 4.520 4.350 0.000 0.000 0.204 77 E C 1.280 177.881 176.600 0.003 0.000 1.006 77 E CA 0.477 56.894 56.400 0.029 0.000 0.936 77 E CB 0.756 30.496 29.700 0.067 0.000 1.002 77 E HN 0.960 nan 8.360 nan 0.000 0.488 78 G N 1.363 110.147 108.800 -0.028 0.000 2.159 78 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 78 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 78 G C 0.623 175.494 174.900 -0.048 0.000 0.986 78 G CA 0.196 45.269 45.100 -0.045 0.000 0.651 78 G HN 0.205 nan 8.290 nan 0.000 0.523 79 N N 0.223 118.901 118.700 -0.037 0.000 2.181 79 N HA 0.138 4.878 4.740 0.000 0.000 0.207 79 N C 0.237 175.720 175.510 -0.045 0.000 1.182 79 N CA 0.168 53.202 53.050 -0.027 0.000 0.893 79 N CB 0.610 39.102 38.487 0.007 0.000 1.032 79 N HN 0.533 nan 8.380 nan 0.000 0.513 80 E N 1.447 121.589 120.200 -0.096 0.000 2.413 80 E HA 0.083 4.433 4.350 0.000 0.000 0.263 80 E C -0.160 176.291 176.600 -0.249 0.000 1.015 80 E CA 0.636 56.941 56.400 -0.158 0.000 0.916 80 E CB 0.628 30.124 29.700 -0.341 0.000 0.947 80 E HN 0.080 nan 8.360 nan 0.000 0.440 81 Q N 1.852 121.588 119.800 -0.106 0.000 2.310 81 Q HA 0.386 4.726 4.340 0.000 0.000 0.270 81 Q C -1.241 174.859 176.000 0.168 0.000 1.025 81 Q CA -0.656 55.115 55.803 -0.053 0.000 0.772 81 Q CB 1.190 29.930 28.738 0.003 0.000 1.253 81 Q HN 0.361 nan 8.270 nan 0.000 0.450 82 F N 1.744 121.677 119.950 -0.029 0.000 2.444 82 F HA 0.578 5.105 4.527 0.000 0.000 0.342 82 F C -0.123 175.653 175.800 -0.040 0.000 1.121 82 F CA -1.321 56.655 58.000 -0.039 0.000 0.997 82 F CB 1.541 40.516 39.000 -0.042 0.000 1.130 82 F HN 0.136 nan 8.300 nan 0.000 0.454 83 V N 3.128 123.118 119.914 0.128 0.000 2.668 83 V HA 0.318 4.438 4.120 0.000 0.000 0.304 83 V C -0.464 175.624 176.094 -0.011 0.000 1.071 83 V CA -1.374 60.949 62.300 0.039 0.000 0.894 83 V CB 2.080 33.912 31.823 0.016 0.000 1.008 83 V HN 0.645 nan 8.190 nan 0.000 0.425 84 N N 2.026 120.710 118.700 -0.026 0.000 2.508 84 N HA 0.538 5.278 4.740 0.000 0.000 0.264 84 N C 0.169 175.633 175.510 -0.076 0.000 1.216 84 N CA -0.047 52.971 53.050 -0.053 0.000 0.943 84 N CB 0.861 39.318 38.487 -0.050 0.000 1.113 84 N HN 0.968 nan 8.380 nan 0.000 0.447 85 A N 0.813 123.580 122.820 -0.088 0.000 2.401 85 A HA 0.496 4.816 4.320 0.000 0.000 0.259 85 A C 0.835 178.351 177.584 -0.114 0.000 1.103 85 A CA -0.196 51.773 52.037 -0.112 0.000 0.789 85 A CB 0.298 19.236 19.000 -0.103 0.000 1.035 85 A HN 0.828 nan 8.150 nan 0.000 0.491 86 A N 2.674 125.407 122.820 -0.146 0.000 1.909 86 A HA 0.321 4.641 4.320 0.000 0.000 0.209 86 A C 0.966 178.486 177.584 -0.108 0.000 1.247 86 A CA 0.952 52.913 52.037 -0.126 0.000 0.660 86 A CB 0.053 18.963 19.000 -0.150 0.000 0.910 86 A HN 0.679 nan 8.150 nan 0.000 0.465 87 K N -0.033 120.281 120.400 -0.143 0.000 2.426 87 K HA 0.657 4.977 4.320 0.000 0.000 0.254 87 K C -1.719 174.863 176.600 -0.030 0.000 0.936 87 K CA -0.111 56.134 56.287 -0.069 0.000 0.801 87 K CB 1.947 34.395 32.500 -0.087 0.000 1.139 87 K HN 0.290 nan 8.250 nan 0.000 0.424 88 I N 5.235 125.842 120.570 0.060 0.000 2.354 88 I HA 0.380 4.550 4.170 0.000 0.000 0.286 88 I C -0.612 175.648 176.117 0.239 0.000 1.007 88 I CA -0.541 60.834 61.300 0.126 0.000 1.167 88 I CB 1.099 39.132 38.000 0.055 0.000 1.320 88 I HN 0.391 nan 8.210 nan 0.000 0.458 89 I N 6.702 127.424 120.570 0.253 0.000 2.390 89 I HA 0.330 4.500 4.170 0.000 0.000 0.283 89 I C -0.022 176.288 176.117 0.322 0.000 1.016 89 I CA -0.690 60.775 61.300 0.275 0.000 1.151 89 I CB 1.018 39.182 38.000 0.273 0.000 1.293 89 I HN 0.484 nan 8.210 nan 0.000 0.458 90 K N 3.965 124.507 120.400 0.235 0.000 2.202 90 K HA 0.212 4.532 4.320 0.000 0.000 0.264 90 K C 0.275 176.986 176.600 0.184 0.000 1.010 90 K CA -0.644 55.736 56.287 0.155 0.000 0.940 90 K CB 0.622 33.145 32.500 0.038 0.000 0.983 90 K HN 0.475 nan 8.250 nan 0.000 0.475 91 H N 4.260 123.302 119.070 -0.046 0.000 2.928 91 H HA -0.015 4.541 4.556 -0.000 0.000 0.338 91 H C -1.619 173.683 175.328 -0.043 0.000 1.047 91 H CA -1.077 54.793 56.048 -0.297 0.000 1.435 91 H CB 1.104 30.514 29.762 -0.587 0.000 1.428 91 H HN 0.437 nan 8.280 nan 0.000 0.590 92 P HA -0.127 nan 4.420 nan 0.000 0.219 92 P C 0.118 177.436 177.300 0.030 0.000 1.146 92 P CA 1.343 64.371 63.100 -0.121 0.000 0.808 92 P CB 0.309 31.919 31.700 -0.149 0.000 0.779 93 N N -1.351 117.500 118.700 0.252 0.000 2.276 93 N HA 0.085 4.825 4.740 0.000 0.000 0.212 93 N C -0.023 175.615 175.510 0.214 0.000 1.127 93 N CA -0.511 52.694 53.050 0.259 0.000 0.834 93 N CB -0.419 38.205 38.487 0.229 0.000 1.014 93 N HN 0.036 nan 8.380 nan 0.000 0.491 94 F N 2.107 122.103 119.950 0.077 0.000 2.578 94 F HA 0.036 4.563 4.527 0.000 0.000 0.376 94 F C 0.271 176.056 175.800 -0.025 0.000 1.085 94 F CA -0.565 57.429 58.000 -0.009 0.000 1.260 94 F CB 0.421 39.413 39.000 -0.014 0.000 1.095 94 F HN -0.001 nan 8.300 nan 0.000 0.573 95 D N 6.631 126.641 120.400 -0.649 0.000 2.460 95 D HA 0.156 4.796 4.640 0.000 0.000 0.232 95 D C 1.146 176.844 176.300 -1.004 0.000 1.079 95 D CA -0.365 53.265 54.000 -0.617 0.000 0.864 95 D CB 0.679 41.300 40.800 -0.298 0.000 1.048 95 D HN 0.809 nan 8.370 nan 0.000 0.523 96 R N 3.047 122.899 120.500 -1.080 0.000 2.211 96 R HA -0.135 4.205 4.340 0.000 0.000 0.240 96 R C 1.509 177.559 176.300 -0.417 0.000 1.144 96 R CA 0.974 56.596 56.100 -0.796 0.000 0.992 96 R CB 0.348 30.407 30.300 -0.402 0.000 0.869 96 R HN 0.202 nan 8.270 nan 0.000 0.462 97 K N -0.488 119.700 120.400 -0.354 0.000 2.044 97 K HA -0.038 4.282 4.320 0.000 0.000 0.204 97 K C 1.895 178.350 176.600 -0.242 0.000 1.045 97 K CA 1.871 58.010 56.287 -0.247 0.000 0.951 97 K CB 0.031 32.418 32.500 -0.188 0.000 0.738 97 K HN 0.343 nan 8.250 nan 0.000 0.443 98 T N -1.547 112.867 114.554 -0.234 0.000 3.037 98 T HA 0.163 4.513 4.350 0.000 0.000 0.251 98 T C 1.109 175.700 174.700 -0.183 0.000 1.079 98 T CA 0.078 62.067 62.100 -0.184 0.000 1.067 98 T CB 0.014 68.804 68.868 -0.130 0.000 0.948 98 T HN 0.292 nan 8.240 nan 0.000 0.496 99 L N 0.176 121.277 121.223 -0.203 0.000 4.089 99 L HA -0.163 4.177 4.340 0.000 0.000 0.408 99 L C 0.065 176.973 176.870 0.064 0.000 1.184 99 L CA 0.081 54.913 54.840 -0.012 0.000 0.947 99 L CB -2.490 39.529 42.059 -0.068 0.000 2.066 99 L HN 0.393 nan 8.230 nan 0.000 0.851 100 N N 1.531 120.220 118.700 -0.018 0.000 2.520 100 N HA 0.248 4.988 4.740 0.000 0.000 0.273 100 N C 0.622 176.174 175.510 0.070 0.000 1.155 100 N CA 0.817 53.875 53.050 0.013 0.000 0.967 100 N CB 0.339 38.807 38.487 -0.033 0.000 1.092 100 N HN 0.281 nan 8.380 nan 0.000 0.457 101 N N 0.295 119.017 118.700 0.036 0.000 2.758 101 N HA -0.211 4.529 4.740 0.000 0.000 0.248 101 N C -1.535 173.940 175.510 -0.059 0.000 1.076 101 N CA 0.420 53.391 53.050 -0.131 0.000 0.696 101 N CB -0.977 37.331 38.487 -0.298 0.000 0.979 101 N HN 0.578 nan 8.380 nan 0.000 0.550 102 D N 1.226 121.631 120.400 0.009 0.000 2.551 102 D HA 0.359 4.999 4.640 0.000 0.000 0.223 102 D C -0.439 175.710 176.300 -0.251 0.000 1.144 102 D CA 0.182 54.142 54.000 -0.066 0.000 1.025 102 D CB -0.026 40.856 40.800 0.137 0.000 1.085 102 D HN 0.480 nan 8.370 nan 0.000 0.506 103 I N 1.945 122.306 120.570 -0.348 0.000 2.722 103 I HA 0.460 4.630 4.170 0.000 0.000 0.295 103 I C -1.668 174.376 176.117 -0.123 0.000 1.161 103 I CA -0.852 60.277 61.300 -0.284 0.000 1.032 103 I CB 1.883 39.564 38.000 -0.532 0.000 1.244 103 I HN 0.139 nan 8.210 nan 0.000 0.421 104 M N 7.302 126.931 119.600 0.048 0.000 2.520 104 M HA 0.566 5.046 4.480 0.000 0.000 0.283 104 M C -2.299 174.164 176.300 0.273 0.000 1.237 104 M CA -0.614 54.799 55.300 0.189 0.000 0.885 104 M CB 2.309 34.949 32.600 0.067 0.000 1.727 104 M HN 0.534 nan 8.290 nan 0.000 0.468 105 L N 4.180 125.603 121.223 0.334 0.000 2.346 105 L HA 0.643 4.983 4.340 0.000 0.000 0.274 105 L C -1.189 175.859 176.870 0.297 0.000 1.007 105 L CA -0.765 54.274 54.840 0.331 0.000 0.818 105 L CB 2.274 44.513 42.059 0.300 0.000 1.284 105 L HN 0.675 nan 8.230 nan 0.000 0.424 106 I N 3.165 123.875 120.570 0.233 0.000 2.389 106 I HA 0.311 4.481 4.170 0.000 0.000 0.288 106 I C -0.314 175.661 176.117 -0.237 0.000 0.999 106 I CA -0.622 60.690 61.300 0.020 0.000 1.129 106 I CB 1.974 39.973 38.000 -0.002 0.000 1.288 106 I HN 0.496 nan 8.210 nan 0.000 0.444 107 K N 7.501 127.544 120.400 -0.594 0.000 2.211 107 K HA 0.539 4.859 4.320 0.000 0.000 0.275 107 K C -0.787 175.465 176.600 -0.580 0.000 1.024 107 K CA -0.562 55.004 56.287 -1.201 0.000 0.887 107 K CB 0.973 32.583 32.500 -1.483 0.000 1.084 107 K HN 0.542 nan 8.250 nan 0.000 0.463 108 L N 3.004 123.956 121.223 -0.452 0.000 2.436 108 L HA 0.057 4.397 4.340 0.000 0.000 0.265 108 L C 1.825 178.570 176.870 -0.209 0.000 1.168 108 L CA -0.281 54.414 54.840 -0.242 0.000 0.815 108 L CB 1.229 43.195 42.059 -0.155 0.000 1.109 108 L HN 0.856 nan 8.230 nan 0.000 0.462 109 S N 0.087 115.705 115.700 -0.137 0.000 2.419 109 S HA -0.080 4.390 4.470 0.000 0.000 0.235 109 S C 0.611 175.159 174.600 -0.086 0.000 1.019 109 S CA 0.648 58.786 58.200 -0.103 0.000 0.982 109 S CB -0.258 62.899 63.200 -0.072 0.000 0.789 109 S HN 0.798 nan 8.310 nan 0.000 0.490 110 S N -0.305 115.348 115.700 -0.080 0.000 2.552 110 S HA 0.632 5.102 4.470 0.000 0.000 0.272 110 S C -3.522 171.049 174.600 -0.048 0.000 1.150 110 S CA -1.609 56.557 58.200 -0.056 0.000 0.849 110 S CB 1.149 64.328 63.200 -0.035 0.000 1.113 110 S HN 0.095 nan 8.310 nan 0.000 0.458 111 P HA 0.264 nan 4.420 nan 0.000 0.267 111 P C 0.230 177.529 177.300 -0.002 0.000 1.200 111 P CA -0.319 62.774 63.100 -0.011 0.000 0.772 111 P CB 0.213 31.916 31.700 0.005 0.000 0.855 112 V N -0.149 119.772 119.914 0.010 0.000 3.134 112 V HA 0.423 4.543 4.120 0.000 0.000 0.313 112 V C 0.299 176.404 176.094 0.018 0.000 1.069 112 V CA -0.874 61.435 62.300 0.016 0.000 1.048 112 V CB 0.674 32.514 31.823 0.029 0.000 1.119 112 V HN 0.266 nan 8.190 nan 0.000 0.461 113 K N 2.524 122.933 120.400 0.014 0.000 2.273 113 K HA 0.470 4.790 4.320 0.000 0.000 0.287 113 K C -0.756 175.857 176.600 0.021 0.000 1.089 113 K CA -0.208 56.087 56.287 0.013 0.000 0.909 113 K CB 0.811 33.313 32.500 0.003 0.000 1.123 113 K HN 0.551 nan 8.250 nan 0.000 0.473 114 L N 4.237 125.476 121.223 0.027 0.000 2.426 114 L HA 0.131 4.471 4.340 0.000 0.000 0.271 114 L C 0.925 177.811 176.870 0.027 0.000 1.169 114 L CA 0.262 55.123 54.840 0.035 0.000 0.836 114 L CB 0.081 42.164 42.059 0.040 0.000 1.112 114 L HN 0.876 nan 8.230 nan 0.000 0.465 115 N N 1.467 120.185 118.700 0.030 0.000 3.635 115 N HA 0.304 5.044 4.740 0.000 0.000 0.347 115 N C 0.295 175.820 175.510 0.026 0.000 1.596 115 N CA -0.218 52.845 53.050 0.022 0.000 0.778 115 N CB 1.092 39.587 38.487 0.014 0.000 2.436 115 N HN 0.358 nan 8.380 nan 0.000 0.569 116 A N -0.220 122.612 122.820 0.019 0.000 1.970 116 A HA -0.025 4.295 4.320 0.000 0.000 0.216 116 A C 1.855 179.450 177.584 0.019 0.000 1.170 116 A CA 0.839 52.888 52.037 0.019 0.000 0.645 116 A CB -0.496 18.510 19.000 0.010 0.000 0.816 116 A HN 0.601 nan 8.150 nan 0.000 0.447 117 R N -0.645 119.865 120.500 0.017 0.000 2.362 117 R HA 0.223 4.563 4.340 0.000 0.000 0.227 117 R C -0.618 175.701 176.300 0.030 0.000 0.905 117 R CA 0.355 56.465 56.100 0.017 0.000 1.067 117 R CB -0.479 29.830 30.300 0.015 0.000 1.078 117 R HN 0.206 nan 8.270 nan 0.000 0.516 118 V N 1.470 121.408 119.914 0.039 0.000 2.385 118 V HA 0.668 4.788 4.120 0.000 0.000 0.277 118 V C -0.351 175.783 176.094 0.066 0.000 1.012 118 V CA -0.729 61.603 62.300 0.054 0.000 0.832 118 V CB 1.028 32.881 31.823 0.049 0.000 1.028 118 V HN 0.400 nan 8.190 nan 0.000 0.436 119 A N 2.841 125.716 122.820 0.092 0.000 2.532 119 A HA 0.912 5.232 4.320 0.000 0.000 0.290 119 A C -0.197 177.482 177.584 0.158 0.000 1.143 119 A CA -0.598 51.505 52.037 0.109 0.000 0.728 119 A CB 1.938 21.000 19.000 0.104 0.000 1.317 119 A HN 0.444 nan 8.150 nan 0.000 0.414 120 T N -0.016 114.616 114.554 0.130 0.000 2.899 120 T HA 0.493 4.843 4.350 0.000 0.000 0.284 120 T C -0.556 174.195 174.700 0.085 0.000 1.004 120 T CA -0.001 62.169 62.100 0.117 0.000 1.043 120 T CB 1.068 69.981 68.868 0.075 0.000 1.013 120 T HN 1.087 nan 8.240 nan 0.000 0.518 121 V N 1.900 121.811 119.914 -0.005 0.000 2.680 121 V HA 0.813 4.933 4.120 0.000 0.000 0.309 121 V C -0.149 175.882 176.094 -0.106 0.000 1.052 121 V CA -0.819 61.368 62.300 -0.188 0.000 0.908 121 V CB 1.455 32.922 31.823 -0.594 0.000 1.001 121 V HN 1.085 nan 8.190 nan 0.000 0.431 122 A N 6.044 128.802 122.820 -0.102 0.000 2.351 122 A HA 0.685 5.005 4.320 0.000 0.000 0.257 122 A C -0.250 177.300 177.584 -0.056 0.000 1.087 122 A CA -0.406 51.596 52.037 -0.059 0.000 0.798 122 A CB 0.272 19.244 19.000 -0.046 0.000 1.033 122 A HN 0.909 nan 8.150 nan 0.000 0.488 123 L N 2.327 123.532 121.223 -0.030 0.000 2.456 123 L HA 0.350 4.690 4.340 0.000 0.000 0.257 123 L C -1.710 175.153 176.870 -0.012 0.000 1.162 123 L CA -1.717 53.115 54.840 -0.013 0.000 0.808 123 L CB 0.807 42.867 42.059 0.002 0.000 1.136 123 L HN 0.531 nan 8.230 nan 0.000 0.466 124 P HA 0.137 nan 4.420 nan 0.000 0.280 124 P C -0.898 176.403 177.300 0.001 0.000 1.244 124 P CA -0.292 62.807 63.100 -0.001 0.000 0.784 124 P CB 1.338 33.043 31.700 0.008 0.000 0.913 128 c N 2.323 120.921 118.600 -0.003 0.000 2.593 128 c HA 0.769 5.339 4.570 0.000 0.000 0.409 128 c C 1.428 175.516 174.090 -0.004 0.000 1.304 128 c CA 0.326 56.655 56.329 -0.000 0.000 2.007 128 c CB -0.430 42.079 42.510 -0.002 0.000 2.614 128 c HN 1.061 nan 8.230 nan 0.000 0.585 129 A N 6.158 128.974 122.820 -0.006 0.000 2.388 129 A HA 0.608 4.928 4.320 0.000 0.000 0.257 129 A C -1.588 175.989 177.584 -0.012 0.000 1.095 129 A CA -0.714 51.315 52.037 -0.012 0.000 0.791 129 A CB -0.178 18.809 19.000 -0.021 0.000 1.029 129 A HN 0.780 nan 8.150 nan 0.000 0.489 133 G N 0.449 109.230 108.800 -0.032 0.000 2.194 133 G HA2 -0.055 3.905 3.960 0.000 0.000 0.236 133 G HA3 -0.055 3.905 3.960 0.000 0.000 0.236 133 G C 0.437 175.318 174.900 -0.031 0.000 0.987 133 G CA 0.571 45.653 45.100 -0.030 0.000 0.635 133 G HN 1.697 nan 8.290 nan 0.000 0.520 134 T N 1.003 115.537 114.554 -0.035 0.000 2.907 134 T HA 0.486 4.836 4.350 0.000 0.000 0.298 134 T C 0.222 174.896 174.700 -0.044 0.000 1.017 134 T CA 0.260 62.341 62.100 -0.032 0.000 1.118 134 T CB 1.777 70.626 68.868 -0.032 0.000 0.948 134 T HN 0.372 nan 8.240 nan 0.000 0.531 135 Q N 1.275 121.057 119.800 -0.029 0.000 2.279 135 Q HA 0.417 4.757 4.340 0.000 0.000 0.256 135 Q C -1.078 174.907 176.000 -0.025 0.000 0.937 135 Q CA -0.173 55.615 55.803 -0.025 0.000 0.933 135 Q CB 0.261 29.003 28.738 0.006 0.000 1.189 135 Q HN 0.800 nan 8.270 nan 0.000 0.417 136 c N 2.732 121.306 118.600 -0.043 0.000 2.771 136 c HA 0.729 5.299 4.570 0.000 0.000 0.333 136 c C -0.989 173.095 174.090 -0.010 0.000 1.267 136 c CA -0.968 55.336 56.329 -0.043 0.000 1.721 136 c CB 1.178 43.627 42.510 -0.102 0.000 2.222 136 c HN 0.850 nan 8.230 nan 0.000 0.485 137 L N 2.002 123.227 121.223 0.005 0.000 2.333 137 L HA 0.766 5.106 4.340 0.000 0.000 0.280 137 L C -0.915 175.962 176.870 0.012 0.000 1.004 137 L CA -0.016 54.844 54.840 0.034 0.000 0.820 137 L CB 0.623 42.730 42.059 0.078 0.000 1.247 137 L HN 0.599 nan 8.230 nan 0.000 0.416 138 I N 3.850 124.415 120.570 -0.009 0.000 2.530 138 I HA 0.705 4.875 4.170 0.000 0.000 0.297 138 I C -0.357 175.729 176.117 -0.052 0.000 1.011 138 I CA -0.400 60.896 61.300 -0.006 0.000 1.107 138 I CB 2.117 40.123 38.000 0.011 0.000 1.285 138 I HN 0.744 nan 8.210 nan 0.000 0.436 139 S N 2.787 118.454 115.700 -0.055 0.000 2.588 139 S HA 1.012 5.482 4.470 0.000 0.000 0.275 139 S C -0.530 173.955 174.600 -0.191 0.000 1.130 139 S CA -0.751 57.339 58.200 -0.184 0.000 0.855 139 S CB 2.426 65.480 63.200 -0.243 0.000 1.116 139 S HN 1.188 nan 8.310 nan 0.000 0.472 140 G N -0.426 108.160 108.800 -0.357 0.000 2.316 140 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 140 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 140 G C -1.512 173.128 174.900 -0.435 0.000 1.399 140 G CA -0.813 44.095 45.100 -0.320 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.565 141 W N 1.194 122.406 121.300 -0.146 0.000 2.926 141 W HA 0.407 5.066 4.660 -0.000 0.000 0.419 141 W C 1.043 177.493 176.519 -0.115 0.000 0.993 141 W CA -0.225 56.968 57.345 -0.253 0.000 2.025 141 W CB 0.941 30.052 29.460 -0.582 0.000 1.152 141 W HN 0.823 nan 8.180 nan 0.000 0.659 142 G N 1.331 110.220 108.800 0.149 0.000 2.651 142 G HA2 -0.070 3.890 3.960 0.000 0.000 0.260 142 G HA3 -0.070 3.890 3.960 0.000 0.000 0.260 142 G C 0.054 175.012 174.900 0.097 0.000 1.216 142 G CA -0.378 44.819 45.100 0.162 0.000 0.913 142 G HN 0.026 nan 8.290 nan 0.000 0.535 143 N N -1.030 117.723 118.700 0.089 0.000 2.356 143 N HA -0.021 4.719 4.740 0.000 0.000 0.252 143 N C 1.482 177.009 175.510 0.029 0.000 1.241 143 N CA 0.858 53.941 53.050 0.054 0.000 0.861 143 N CB 0.885 39.398 38.487 0.044 0.000 1.075 143 N HN 0.473 nan 8.380 nan 0.000 0.461 144 T N 0.761 115.327 114.554 0.020 0.000 3.069 144 T HA 0.255 4.605 4.350 0.000 0.000 0.252 144 T C 0.646 175.349 174.700 0.005 0.000 1.053 144 T CA -0.120 61.985 62.100 0.008 0.000 0.964 144 T CB -0.302 68.569 68.868 0.004 0.000 1.005 144 T HN 0.289 nan 8.240 nan 0.000 0.532 145 L N 0.760 121.985 121.223 0.004 0.000 2.334 145 L HA 0.531 4.871 4.340 0.000 0.000 0.273 145 L C 1.457 178.321 176.870 -0.010 0.000 1.013 145 L CA -0.841 53.998 54.840 -0.002 0.000 0.816 145 L CB 1.825 43.883 42.059 -0.002 0.000 1.278 145 L HN 0.006 nan 8.230 nan 0.000 0.431 146 S N -0.065 115.629 115.700 -0.010 0.000 2.489 146 S HA 0.006 4.476 4.470 0.000 0.000 0.228 146 S C 0.543 175.127 174.600 -0.026 0.000 0.995 146 S CA 0.465 58.656 58.200 -0.016 0.000 0.934 146 S CB 0.078 63.275 63.200 -0.006 0.000 0.771 146 S HN 0.592 nan 8.310 nan 0.000 0.522 147 S N -0.774 114.914 115.700 -0.021 0.000 2.603 147 S HA 0.589 5.059 4.470 0.000 0.000 0.274 147 S C -0.250 174.340 174.600 -0.016 0.000 1.168 147 S CA 0.145 58.331 58.200 -0.023 0.000 0.963 147 S CB 0.799 63.990 63.200 -0.015 0.000 1.078 147 S HN 0.972 nan 8.310 nan 0.000 0.477 148 G N 1.988 110.777 108.800 -0.018 0.000 2.698 148 G HA2 -0.039 3.921 3.960 0.000 0.000 0.225 148 G HA3 -0.039 3.921 3.960 0.000 0.000 0.225 148 G C -1.349 173.546 174.900 -0.007 0.000 1.345 148 G CA -0.328 44.766 45.100 -0.010 0.000 0.871 148 G HN 1.486 nan 8.290 nan 0.000 0.540 149 V N 0.614 120.528 119.914 0.000 0.000 2.709 149 V HA 0.760 4.880 4.120 0.000 0.000 0.308 149 V C -0.103 175.999 176.094 0.013 0.000 1.062 149 V CA -0.224 62.082 62.300 0.009 0.000 0.901 149 V CB 2.095 33.925 31.823 0.012 0.000 1.003 149 V HN 1.234 nan 8.190 nan 0.000 0.425 150 N N 2.371 121.084 118.700 0.020 0.000 2.519 150 N HA 0.315 5.055 4.740 0.000 0.000 0.291 150 N C -1.124 174.407 175.510 0.035 0.000 1.107 150 N CA -0.423 52.640 53.050 0.022 0.000 0.904 150 N CB 1.850 40.346 38.487 0.016 0.000 1.500 150 N HN 0.712 nan 8.380 nan 0.000 0.510 151 E N 3.699 123.924 120.200 0.042 0.000 2.146 151 E HA 0.325 4.675 4.350 0.000 0.000 0.282 151 E C -2.107 174.523 176.600 0.051 0.000 0.989 151 E CA -1.714 54.723 56.400 0.061 0.000 0.799 151 E CB 1.306 31.048 29.700 0.071 0.000 1.088 151 E HN 0.499 nan 8.360 nan 0.000 0.397 152 P HA 0.163 nan 4.420 nan 0.000 0.279 152 P C -0.352 177.001 177.300 0.089 0.000 1.252 152 P CA -0.352 62.782 63.100 0.056 0.000 0.811 152 P CB 1.448 33.170 31.700 0.036 0.000 1.035 153 D N -0.089 120.347 120.400 0.059 0.000 2.197 153 D HA 0.084 4.724 4.640 0.000 0.000 0.212 153 D C 0.746 177.110 176.300 0.106 0.000 0.963 153 D CA 1.008 55.034 54.000 0.043 0.000 0.864 153 D CB 0.050 40.852 40.800 0.004 0.000 1.009 153 D HN 0.302 nan 8.370 nan 0.000 0.479 154 L N 1.503 122.735 121.223 0.015 0.000 2.334 154 L HA 0.264 4.604 4.340 0.000 0.000 0.277 154 L C 0.075 176.830 176.870 -0.192 0.000 1.075 154 L CA -1.077 53.661 54.840 -0.169 0.000 0.804 154 L CB 1.213 43.111 42.059 -0.268 0.000 1.174 154 L HN -0.076 nan 8.230 nan 0.000 0.438 155 L N 2.963 123.951 121.223 -0.391 0.000 2.490 155 L HA 0.058 4.398 4.340 0.000 0.000 0.274 155 L C -0.015 176.578 176.870 -0.463 0.000 1.201 155 L CA 0.710 55.037 54.840 -0.855 0.000 0.869 155 L CB 0.164 41.753 42.059 -0.784 0.000 1.123 155 L HN 0.513 nan 8.230 nan 0.000 0.484 156 Q N 4.003 123.513 119.800 -0.484 0.000 2.257 156 Q HA 0.467 4.807 4.340 0.000 0.000 0.262 156 Q C -1.033 174.718 176.000 -0.415 0.000 0.997 156 Q CA -0.380 55.212 55.803 -0.351 0.000 0.873 156 Q CB 1.966 30.557 28.738 -0.245 0.000 1.312 156 Q HN 0.730 nan 8.270 nan 0.000 0.450 157 c N 1.580 119.846 118.600 -0.556 0.000 2.712 157 c HA 0.751 5.321 4.570 0.000 0.000 0.308 157 c C -1.028 172.663 174.090 -0.665 0.000 1.201 157 c CA -0.614 55.322 56.329 -0.655 0.000 1.554 157 c CB 1.773 43.709 42.510 -0.956 0.000 2.117 157 c HN 0.756 nan 8.230 nan 0.000 0.480 158 L N 2.985 124.039 121.223 -0.281 0.000 2.464 158 L HA 0.579 4.919 4.340 0.000 0.000 0.266 158 L C -1.366 175.577 176.870 0.122 0.000 0.965 158 L CA 0.182 55.015 54.840 -0.011 0.000 0.833 158 L CB 1.701 43.783 42.059 0.039 0.000 1.296 158 L HN 0.603 nan 8.230 nan 0.000 0.405 159 D N 4.555 125.113 120.400 0.265 0.000 2.198 159 D HA 0.757 5.397 4.640 0.000 0.000 0.245 159 D C -0.689 175.750 176.300 0.231 0.000 1.079 159 D CA 0.125 54.254 54.000 0.215 0.000 0.854 159 D CB 2.051 42.992 40.800 0.235 0.000 1.148 159 D HN 0.777 nan 8.370 nan 0.000 0.456 160 A N 3.248 126.111 122.820 0.073 0.000 2.589 160 A HA 0.634 4.954 4.320 0.000 0.000 0.296 160 A C -2.957 174.500 177.584 -0.211 0.000 1.062 160 A CA -1.188 50.769 52.037 -0.133 0.000 0.686 160 A CB 2.367 21.287 19.000 -0.134 0.000 1.282 160 A HN 0.266 nan 8.150 nan 0.000 0.404 161 P HA 0.472 nan 4.420 nan 0.000 0.285 161 P C -0.674 176.499 177.300 -0.212 0.000 1.269 161 P CA -0.524 62.447 63.100 -0.214 0.000 0.844 161 P CB 1.312 32.897 31.700 -0.191 0.000 1.094 162 L N 2.541 123.682 121.223 -0.137 0.000 2.331 162 L HA 0.281 4.621 4.340 0.000 0.000 0.278 162 L C -0.072 176.755 176.870 -0.072 0.000 1.106 162 L CA -0.589 54.191 54.840 -0.100 0.000 0.824 162 L CB 0.019 42.031 42.059 -0.078 0.000 1.142 162 L HN 0.223 nan 8.230 nan 0.000 0.443 163 L N 5.938 127.134 121.223 -0.046 0.000 2.379 163 L HA 0.487 4.827 4.340 0.000 0.000 0.269 163 L C -2.069 174.802 176.870 0.003 0.000 1.084 163 L CA -2.139 52.687 54.840 -0.023 0.000 0.802 163 L CB 0.793 42.851 42.059 -0.001 0.000 1.175 163 L HN 0.467 nan 8.230 nan 0.000 0.448 164 P HA 0.016 nan 4.420 nan 0.000 0.268 164 P C -0.025 177.292 177.300 0.027 0.000 1.205 164 P CA -0.144 62.964 63.100 0.012 0.000 0.771 164 P CB 0.689 32.394 31.700 0.009 0.000 0.858 165 Q N 3.637 123.455 119.800 0.030 0.000 2.152 165 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 165 Q C 1.997 178.022 176.000 0.042 0.000 0.985 165 Q CA 2.496 58.324 55.803 0.042 0.000 0.863 165 Q CB -1.010 27.749 28.738 0.035 0.000 0.904 165 Q HN 0.568 nan 8.270 nan 0.000 0.422 166 A N 0.401 123.238 122.820 0.029 0.000 1.908 166 A HA -0.232 4.088 4.320 0.000 0.000 0.218 166 A C 1.779 179.379 177.584 0.026 0.000 1.181 166 A CA 1.905 53.956 52.037 0.024 0.000 0.627 166 A CB -0.721 18.288 19.000 0.015 0.000 0.818 166 A HN 0.437 nan 8.150 nan 0.000 0.445 167 D N -0.813 119.603 120.400 0.026 0.000 2.144 167 D HA -0.121 4.519 4.640 0.000 0.000 0.200 167 D C 1.996 178.321 176.300 0.041 0.000 0.978 167 D CA 1.248 55.262 54.000 0.023 0.000 0.833 167 D CB -0.724 40.088 40.800 0.020 0.000 0.961 167 D HN 0.453 nan 8.370 nan 0.000 0.470 168 c N 1.256 119.902 118.600 0.076 0.000 2.455 168 c HA -0.138 4.432 4.570 0.000 0.000 0.281 168 c C 2.565 176.749 174.090 0.156 0.000 1.237 168 c CA 0.996 57.413 56.329 0.146 0.000 1.726 168 c CB -0.893 41.705 42.510 0.146 0.000 2.068 168 c HN 0.342 nan 8.230 nan 0.000 0.466 169 E N 0.512 120.777 120.200 0.109 0.000 2.097 169 E HA -0.230 4.120 4.350 0.000 0.000 0.196 169 E C 2.340 178.979 176.600 0.065 0.000 1.000 169 E CA 1.524 57.982 56.400 0.096 0.000 0.804 169 E CB -0.356 29.381 29.700 0.061 0.000 0.740 169 E HN 0.748 nan 8.360 nan 0.000 0.454 170 A N 0.958 123.794 122.820 0.027 0.000 1.940 170 A HA -0.196 4.125 4.320 0.000 0.000 0.219 170 A C 2.331 179.874 177.584 -0.068 0.000 1.176 170 A CA 1.770 53.799 52.037 -0.013 0.000 0.631 170 A CB -0.390 18.599 19.000 -0.017 0.000 0.814 170 A HN 0.133 nan 8.150 nan 0.000 0.446 171 S N -1.987 113.644 115.700 -0.115 0.000 2.406 171 S HA 0.002 4.472 4.470 0.000 0.000 0.228 171 S C -0.143 174.161 174.600 -0.494 0.000 1.020 171 S CA 0.737 58.719 58.200 -0.364 0.000 0.965 171 S CB -0.240 62.646 63.200 -0.524 0.000 0.798 171 S HN 0.606 nan 8.310 nan 0.000 0.488 172 Y N 0.933 121.245 120.300 0.020 0.000 2.584 172 Y HA 0.380 4.930 4.550 0.000 0.000 0.358 172 Y C -2.925 172.989 175.900 0.022 0.000 1.028 172 Y CA -3.201 54.915 58.100 0.028 0.000 1.148 172 Y CB 0.169 38.668 38.460 0.065 0.000 1.126 172 Y HN -0.009 nan 8.280 nan 0.000 0.658 173 P HA 0.050 nan 4.420 nan 0.000 0.260 173 P C 1.049 178.392 177.300 0.072 0.000 1.185 173 P CA 1.488 64.626 63.100 0.063 0.000 0.763 173 P CB 0.589 32.303 31.700 0.024 0.000 0.776 174 G N 3.266 112.102 108.800 0.060 0.000 2.155 174 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 174 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 174 G C 0.767 175.695 174.900 0.047 0.000 0.983 174 G CA 0.583 45.710 45.100 0.045 0.000 0.676 174 G HN 0.539 nan 8.290 nan 0.000 0.528 175 K N -0.881 119.564 120.400 0.074 0.000 2.425 175 K HA 0.361 4.681 4.320 0.000 0.000 0.201 175 K C 0.780 177.402 176.600 0.037 0.000 1.128 175 K CA -0.181 56.136 56.287 0.050 0.000 1.000 175 K CB 0.831 33.373 32.500 0.070 0.000 0.961 175 K HN 0.323 nan 8.250 nan 0.000 0.555 176 I N 3.062 123.671 120.570 0.064 0.000 2.352 176 I HA 0.059 4.229 4.170 0.000 0.000 0.290 176 I C 0.917 177.058 176.117 0.040 0.000 1.036 176 I CA 0.033 61.367 61.300 0.058 0.000 1.336 176 I CB 0.395 38.452 38.000 0.096 0.000 1.407 176 I HN 0.167 nan 8.210 nan 0.000 0.497 177 T N 1.720 116.292 114.554 0.031 0.000 2.884 177 T HA 0.255 4.605 4.350 0.000 0.000 0.277 177 T C 0.913 175.629 174.700 0.028 0.000 0.976 177 T CA -0.698 61.414 62.100 0.021 0.000 0.956 177 T CB 1.416 70.290 68.868 0.010 0.000 1.113 177 T HN 0.650 nan 8.240 nan 0.000 0.554 178 D N -0.057 120.351 120.400 0.013 0.000 2.363 178 D HA -0.067 4.573 4.640 0.000 0.000 0.226 178 D C 0.518 176.825 176.300 0.012 0.000 1.020 178 D CA 0.016 54.022 54.000 0.009 0.000 0.892 178 D CB -0.219 40.576 40.800 -0.009 0.000 0.900 178 D HN 0.394 nan 8.370 nan 0.000 0.531 179 N N 0.159 118.878 118.700 0.033 0.000 2.270 179 N HA 0.143 4.883 4.740 0.000 0.000 0.198 179 N C 0.109 175.699 175.510 0.133 0.000 1.117 179 N CA 0.182 53.282 53.050 0.083 0.000 0.845 179 N CB 0.689 39.254 38.487 0.131 0.000 0.980 179 N HN 0.346 nan 8.380 nan 0.000 0.486 180 M N 0.258 119.916 119.600 0.097 0.000 2.535 180 M HA 0.448 4.928 4.480 0.000 0.000 0.314 180 M C -0.808 175.560 176.300 0.114 0.000 1.153 180 M CA -0.802 54.564 55.300 0.110 0.000 0.924 180 M CB 3.321 35.970 32.600 0.081 0.000 1.710 180 M HN -0.334 nan 8.290 nan 0.000 0.451 181 V N 1.217 121.223 119.914 0.154 0.000 3.007 181 V HA 0.562 4.682 4.120 0.000 0.000 0.311 181 V C -1.404 174.824 176.094 0.223 0.000 1.120 181 V CA -0.481 61.907 62.300 0.147 0.000 0.980 181 V CB 2.345 34.233 31.823 0.109 0.000 1.033 181 V HN 1.070 nan 8.190 nan 0.000 0.429 182 c N 4.272 122.983 118.600 0.186 0.000 2.365 182 c HA 0.791 5.361 4.570 0.000 0.000 0.351 182 c C -0.130 174.055 174.090 0.158 0.000 1.240 182 c CA -0.481 55.993 56.329 0.243 0.000 2.062 182 c CB 1.005 43.640 42.510 0.208 0.000 2.387 182 c HN 0.674 nan 8.230 nan 0.000 0.537 183 V N 3.765 123.800 119.914 0.200 0.000 2.501 183 V HA 0.308 4.428 4.120 0.000 0.000 0.277 183 V C -0.905 175.195 176.094 0.009 0.000 1.004 183 V CA -0.235 62.031 62.300 -0.058 0.000 0.862 183 V CB 0.211 31.773 31.823 -0.435 0.000 1.035 183 V HN 0.697 nan 8.190 nan 0.000 0.448 184 F N 3.814 123.807 119.950 0.072 0.000 2.411 184 F HA 0.422 4.949 4.527 -0.000 0.000 0.350 184 F C 1.043 176.870 175.800 0.044 0.000 1.114 184 F CA -0.652 57.379 58.000 0.050 0.000 1.135 184 F CB 1.395 40.421 39.000 0.043 0.000 1.120 184 F HN 0.246 nan 8.300 nan 0.000 0.495 185 L N 2.348 123.679 121.223 0.180 0.000 2.191 185 L HA -0.145 4.195 4.340 0.000 0.000 0.212 185 L C 1.857 178.790 176.870 0.106 0.000 1.103 185 L CA 1.584 56.488 54.840 0.106 0.000 0.769 185 L CB -0.913 41.184 42.059 0.064 0.000 0.908 185 L HN 0.566 nan 8.230 nan 0.000 0.438 186 E N -0.270 120.011 120.200 0.135 0.000 2.274 186 E HA 0.240 4.590 4.350 0.000 0.000 0.194 186 E C 0.976 177.617 176.600 0.069 0.000 0.996 186 E CA 0.593 57.042 56.400 0.082 0.000 0.840 186 E CB -0.260 29.472 29.700 0.054 0.000 0.772 186 E HN 0.330 nan 8.360 nan 0.000 0.491 187 G N 1.782 110.649 108.800 0.112 0.000 3.399 187 G HA2 -0.246 3.714 3.960 0.000 0.000 0.685 187 G HA3 -0.246 3.714 3.960 0.000 0.000 0.685 187 G C -0.907 174.009 174.900 0.027 0.000 0.952 187 G CA -0.369 44.783 45.100 0.086 0.000 0.793 187 G HN 0.117 nan 8.290 nan 0.000 0.492 188 K N 0.655 121.056 120.400 0.002 0.000 7.012 188 K HA -0.071 4.249 4.320 0.000 0.000 0.677 188 K C -0.251 176.473 176.600 0.206 0.000 2.516 188 K CA 1.697 58.022 56.287 0.063 0.000 1.841 188 K CB -0.084 32.385 32.500 -0.052 0.000 1.900 188 K HN 1.141 nan 8.250 nan 0.000 0.293 189 D N -0.356 120.138 120.400 0.157 0.000 2.769 189 D HA 0.236 4.876 4.640 0.000 0.000 0.309 189 D C -1.029 175.347 176.300 0.128 0.000 1.315 189 D CA 0.188 54.294 54.000 0.175 0.000 0.780 189 D CB 1.019 41.898 40.800 0.132 0.000 1.312 189 D HN 0.361 nan 8.370 nan 0.000 0.437 190 S N -0.549 115.239 115.700 0.148 0.000 2.681 190 S HA 0.791 5.261 4.470 0.000 0.000 0.270 190 S C 0.051 174.670 174.600 0.032 0.000 1.209 190 S CA -0.485 57.780 58.200 0.108 0.000 0.988 190 S CB 1.529 64.835 63.200 0.177 0.000 1.006 190 S HN 0.712 nan 8.310 nan 0.000 0.558 191 c N -0.487 118.126 118.600 0.021 0.000 3.336 191 c HA 0.535 5.105 4.570 0.000 0.000 0.339 191 c C -1.269 172.837 174.090 0.026 0.000 1.468 191 c CA -0.512 55.809 56.329 -0.013 0.000 1.287 191 c CB 1.101 43.607 42.510 -0.007 0.000 1.682 191 c HN 1.017 nan 8.230 nan 0.000 0.451 192 Q N 0.639 120.450 119.800 0.019 0.000 2.315 192 Q HA 0.411 4.751 4.340 0.000 0.000 0.289 192 Q C 1.040 177.126 176.000 0.145 0.000 1.044 192 Q CA 2.200 58.057 55.803 0.090 0.000 0.920 192 Q CB 0.229 29.017 28.738 0.083 0.000 1.214 192 Q HN 1.492 nan 8.270 nan 0.000 0.392 193 G N 2.348 111.267 108.800 0.198 0.000 2.234 193 G HA2 -0.248 3.712 3.960 0.000 0.000 0.235 193 G HA3 -0.248 3.712 3.960 0.000 0.000 0.235 193 G C 0.489 175.569 174.900 0.300 0.000 0.997 193 G CA 0.211 45.474 45.100 0.272 0.000 0.623 193 G HN 0.654 nan 8.290 nan 0.000 0.514 194 D N 1.065 121.585 120.400 0.201 0.000 2.354 194 D HA 0.173 4.813 4.640 0.000 0.000 0.209 194 D C 1.311 177.705 176.300 0.158 0.000 1.015 194 D CA 0.768 54.871 54.000 0.172 0.000 0.867 194 D CB 0.097 40.968 40.800 0.119 0.000 0.933 194 D HN 0.414 nan 8.370 nan 0.000 0.520 195 S N -0.090 115.710 115.700 0.166 0.000 2.573 195 S HA 0.246 4.716 4.470 0.000 0.000 0.297 195 S C 1.616 176.242 174.600 0.043 0.000 1.280 195 S CA 0.707 59.006 58.200 0.165 0.000 1.061 195 S CB 0.776 64.162 63.200 0.310 0.000 0.812 195 S HN 0.470 nan 8.310 nan 0.000 0.500 196 G N 2.060 110.869 108.800 0.014 0.000 2.234 196 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 196 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 196 G C 0.454 175.379 174.900 0.042 0.000 0.987 196 G CA 0.024 45.100 45.100 -0.039 0.000 0.625 196 G HN 1.181 nan 8.290 nan 0.000 0.532 197 G N 0.687 109.543 108.800 0.092 0.000 2.651 197 G HA2 0.581 4.541 3.960 0.000 0.000 0.260 197 G HA3 0.581 4.541 3.960 0.000 0.000 0.260 197 G C -1.881 173.105 174.900 0.144 0.000 1.216 197 G CA -0.182 44.990 45.100 0.121 0.000 0.913 197 G HN 0.373 nan 8.290 nan 0.000 0.535 198 P HA 0.309 nan 4.420 nan 0.000 0.286 198 P C -0.805 176.557 177.300 0.103 0.000 1.261 198 P CA -0.374 62.814 63.100 0.147 0.000 0.821 198 P CB 2.008 33.857 31.700 0.250 0.000 1.013 199 V N 3.997 123.934 119.914 0.038 0.000 2.357 199 V HA 0.320 4.440 4.120 0.000 0.000 0.281 199 V C -1.045 175.018 176.094 -0.052 0.000 1.015 199 V CA -0.678 61.587 62.300 -0.058 0.000 0.827 199 V CB 1.179 32.855 31.823 -0.245 0.000 1.018 199 V HN 0.183 nan 8.190 nan 0.000 0.432 200 V N 6.406 126.299 119.914 -0.035 0.000 2.398 200 V HA 0.526 4.646 4.120 0.000 0.000 0.286 200 V C -0.084 175.983 176.094 -0.044 0.000 1.026 200 V CA -0.306 61.953 62.300 -0.068 0.000 0.868 200 V CB 1.424 33.187 31.823 -0.100 0.000 0.982 200 V HN 0.993 nan 8.190 nan 0.000 0.443 201 c N 4.682 123.250 118.600 -0.053 0.000 2.364 201 c HA 0.480 5.050 4.570 0.000 0.000 0.324 201 c C 0.662 174.733 174.090 -0.031 0.000 1.234 201 c CA -1.135 55.172 56.329 -0.037 0.000 1.417 201 c CB 0.444 42.928 42.510 -0.044 0.000 2.101 201 c HN 0.971 nan 8.230 nan 0.000 0.466 202 N N 1.814 120.504 118.700 -0.017 0.000 2.727 202 N HA -0.203 4.537 4.740 0.000 0.000 0.249 202 N C 1.080 176.577 175.510 -0.021 0.000 1.048 202 N CA 1.648 54.691 53.050 -0.012 0.000 0.714 202 N CB -0.959 37.521 38.487 -0.012 0.000 0.959 202 N HN 1.615 nan 8.380 nan 0.000 0.544 203 G N -1.007 107.776 108.800 -0.028 0.000 2.168 203 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 203 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 203 G C 0.027 174.873 174.900 -0.090 0.000 0.977 203 G CA 1.162 46.232 45.100 -0.050 0.000 0.659 203 G HN 0.645 nan 8.290 nan 0.000 0.533 210 Q N 2.594 122.379 119.800 -0.027 0.000 2.350 210 Q HA 0.538 4.878 4.340 0.000 0.000 0.225 210 Q C 0.526 176.540 176.000 0.024 0.000 0.878 210 Q CA 0.762 56.563 55.803 -0.003 0.000 0.935 210 Q CB 2.043 30.766 28.738 -0.026 0.000 1.099 210 Q HN 0.774 nan 8.270 nan 0.000 0.527 211 G N 0.218 109.029 108.800 0.019 0.000 2.692 211 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 211 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 211 G C -1.411 173.569 174.900 0.134 0.000 1.423 211 G CA -0.569 44.580 45.100 0.082 0.000 0.843 211 G HN 0.009 nan 8.290 nan 0.000 0.486 212 I N 0.723 121.425 120.570 0.220 0.000 2.498 212 I HA 0.264 4.434 4.170 0.000 0.000 0.290 212 I C 0.009 176.313 176.117 0.312 0.000 1.032 212 I CA -1.115 60.307 61.300 0.203 0.000 1.073 212 I CB 2.355 40.412 38.000 0.096 0.000 1.251 212 I HN 0.146 nan 8.210 nan 0.000 0.426 213 V N 6.878 126.971 119.914 0.298 0.000 2.475 213 V HA -0.031 4.089 4.120 0.000 0.000 0.292 213 V C 0.976 177.137 176.094 0.112 0.000 1.003 213 V CA 0.636 63.049 62.300 0.189 0.000 1.120 213 V CB 0.286 32.225 31.823 0.194 0.000 0.937 213 V HN 0.834 nan 8.190 nan 0.000 0.476 214 K N 4.622 125.005 120.400 -0.028 0.000 2.344 214 K HA 0.201 4.521 4.320 0.000 0.000 0.229 214 K C 0.188 176.943 176.600 0.258 0.000 1.112 214 K CA 0.056 56.442 56.287 0.165 0.000 0.850 214 K CB 1.002 33.563 32.500 0.101 0.000 1.311 214 K HN 0.660 nan 8.250 nan 0.000 0.448 215 W N -0.736 120.424 121.300 -0.232 0.000 2.895 215 W HA 0.397 5.057 4.660 -0.000 0.000 0.377 215 W C -1.795 174.580 176.519 -0.240 0.000 1.191 215 W CA -0.087 57.130 57.345 -0.214 0.000 1.179 215 W CB 1.195 30.527 29.460 -0.213 0.000 1.469 215 W HN 0.370 nan 8.180 nan 0.000 0.577 216 G N 0.814 108.973 108.800 -1.069 0.000 2.466 216 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 216 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 216 G C -2.501 171.999 174.900 -0.668 0.000 1.460 216 G CA -0.827 43.923 45.100 -0.582 0.000 0.791 216 G HN 0.667 nan 8.290 nan 0.000 0.505 220 c N 0.616 119.133 118.600 -0.139 0.000 3.236 220 c HA 0.757 5.327 4.570 0.000 0.000 0.208 220 c C -0.464 173.618 174.090 -0.013 0.000 1.879 220 c CA -0.372 55.911 56.329 -0.075 0.000 1.262 220 c CB -1.989 40.475 42.510 -0.077 0.000 2.186 220 c HN 0.631 nan 8.230 nan 0.000 0.552 221 L N 0.038 121.299 121.223 0.064 0.000 3.870 221 L HA 0.189 4.529 4.340 0.000 0.000 0.232 221 L C -2.893 174.023 176.870 0.077 0.000 1.017 221 L CA -0.901 53.983 54.840 0.073 0.000 1.032 221 L CB 1.491 43.619 42.059 0.115 0.000 1.585 221 L HN -0.059 nan 8.230 nan 0.000 0.417 222 P HA 0.103 nan 4.420 nan 0.000 0.264 222 P C -0.431 176.884 177.300 0.025 0.000 1.183 222 P CA 0.637 63.764 63.100 0.045 0.000 0.763 222 P CB 0.309 32.026 31.700 0.029 0.000 0.807 223 D N 0.479 120.885 120.400 0.011 0.000 3.076 223 D HA -0.157 4.483 4.640 0.000 0.000 0.218 223 D C -0.435 175.800 176.300 -0.109 0.000 1.156 223 D CA 1.004 54.975 54.000 -0.048 0.000 0.921 223 D CB -1.652 39.104 40.800 -0.073 0.000 1.113 223 D HN 0.497 nan 8.370 nan 0.000 0.418 224 N N 0.831 119.516 118.700 -0.025 0.000 2.752 224 N HA 0.153 4.893 4.740 0.000 0.000 0.260 224 N C -2.588 173.022 175.510 0.166 0.000 1.562 224 N CA -0.680 52.365 53.050 -0.010 0.000 0.788 224 N CB 2.102 40.674 38.487 0.142 0.000 1.192 224 N HN 0.109 nan 8.380 nan 0.000 0.503 225 P HA 0.066 nan 4.420 nan 0.000 0.270 225 P C 0.544 178.025 177.300 0.301 0.000 1.223 225 P CA 0.055 63.293 63.100 0.231 0.000 0.785 225 P CB 1.090 32.904 31.700 0.190 0.000 0.923 226 G N 0.086 109.025 108.800 0.232 0.000 2.483 226 G HA2 0.404 4.364 3.960 0.000 0.000 0.248 226 G HA3 0.404 4.364 3.960 0.000 0.000 0.248 226 G C -0.513 174.400 174.900 0.021 0.000 1.248 226 G CA -0.426 44.701 45.100 0.046 0.000 0.838 226 G HN 0.491 nan 8.290 nan 0.000 0.566 227 V N 2.173 121.915 119.914 -0.286 0.000 2.581 227 V HA 0.834 4.954 4.120 0.000 0.000 0.303 227 V C -1.383 174.470 176.094 -0.401 0.000 1.041 227 V CA -1.014 61.202 62.300 -0.139 0.000 0.907 227 V CB 1.124 32.890 31.823 -0.096 0.000 0.994 227 V HN 0.612 nan 8.190 nan 0.000 0.442 228 Y N 1.848 122.194 120.300 0.076 0.000 2.545 228 Y HA 0.590 5.140 4.550 0.000 0.000 0.348 228 Y C 0.707 176.654 175.900 0.078 0.000 1.002 228 Y CA -0.791 57.358 58.100 0.081 0.000 1.039 228 Y CB 2.259 40.757 38.460 0.064 0.000 1.271 228 Y HN 0.625 nan 8.280 nan 0.000 0.467 229 T N 2.390 117.072 114.554 0.213 0.000 2.851 229 T HA 0.095 4.445 4.350 0.000 0.000 0.298 229 T C -0.071 174.741 174.700 0.186 0.000 0.977 229 T CA -0.566 61.623 62.100 0.148 0.000 1.126 229 T CB 0.227 69.115 68.868 0.034 0.000 0.916 229 T HN 0.343 nan 8.240 nan 0.000 0.529 230 K N 3.877 124.408 120.400 0.217 0.000 2.219 230 K HA 0.203 4.523 4.320 0.000 0.000 0.280 230 K C 1.012 177.779 176.600 0.278 0.000 1.104 230 K CA -0.314 56.088 56.287 0.192 0.000 0.925 230 K CB 0.073 32.654 32.500 0.136 0.000 1.261 230 K HN 0.384 nan 8.250 nan 0.000 0.445 231 V N 3.252 123.301 119.914 0.225 0.000 2.469 231 V HA -0.333 3.787 4.120 0.000 0.000 0.251 231 V C 2.306 178.539 176.094 0.231 0.000 1.064 231 V CA 1.865 64.323 62.300 0.265 0.000 1.066 231 V CB -1.027 30.884 31.823 0.146 0.000 0.667 231 V HN 0.980 nan 8.190 nan 0.000 0.461 232 c N 0.110 118.782 118.600 0.121 0.000 2.430 232 c HA -0.029 4.541 4.570 0.000 0.000 0.288 232 c C 2.085 176.179 174.090 0.006 0.000 1.448 232 c CA 0.475 56.839 56.329 0.058 0.000 1.784 232 c CB -1.716 40.810 42.510 0.026 0.000 1.776 232 c HN 0.555 nan 8.230 nan 0.000 0.547 233 N N -0.363 118.305 118.700 -0.054 0.000 2.398 233 N HA 0.112 4.852 4.740 0.000 0.000 0.188 233 N C 0.410 175.590 175.510 -0.550 0.000 1.122 233 N CA 0.726 53.569 53.050 -0.345 0.000 0.866 233 N CB -0.237 37.910 38.487 -0.565 0.000 0.970 233 N HN 0.778 nan 8.380 nan 0.000 0.462 234 Y N -1.626 118.718 120.300 0.073 0.000 2.563 234 Y HA 0.248 4.798 4.550 -0.000 0.000 0.250 234 Y C 1.712 177.735 175.900 0.204 0.000 1.126 234 Y CA -0.253 57.945 58.100 0.164 0.000 1.231 234 Y CB 0.245 38.813 38.460 0.180 0.000 1.288 234 Y HN -0.213 nan 8.280 nan 0.000 0.537 235 V N 0.182 120.223 119.914 0.212 0.000 2.324 235 V HA -0.330 3.790 4.120 0.000 0.000 0.250 235 V C 1.780 177.942 176.094 0.113 0.000 1.060 235 V CA 2.305 64.687 62.300 0.136 0.000 1.042 235 V CB -0.284 31.581 31.823 0.070 0.000 0.650 235 V HN 0.373 nan 8.190 nan 0.000 0.450 236 D N -1.196 119.275 120.400 0.118 0.000 2.092 236 D HA -0.242 4.398 4.640 0.000 0.000 0.193 236 D C 1.701 178.079 176.300 0.130 0.000 0.994 236 D CA 1.817 55.874 54.000 0.095 0.000 0.828 236 D CB -0.391 40.465 40.800 0.093 0.000 0.963 236 D HN 0.665 nan 8.370 nan 0.000 0.450 237 W N 1.600 122.945 121.300 0.074 0.000 2.335 237 W HA -0.163 4.497 4.660 0.000 0.000 0.311 237 W C 2.220 178.763 176.519 0.040 0.000 1.213 237 W CA 1.349 58.755 57.345 0.102 0.000 1.274 237 W CB -0.532 29.083 29.460 0.258 0.000 1.148 237 W HN -0.101 nan 8.180 nan 0.000 0.498 238 I N 0.574 121.187 120.570 0.071 0.000 2.163 238 I HA -0.407 3.763 4.170 0.000 0.000 0.243 238 I C 2.608 178.495 176.117 -0.383 0.000 1.085 238 I CA 1.985 63.133 61.300 -0.253 0.000 1.347 238 I CB -0.809 37.186 38.000 -0.009 0.000 1.044 238 I HN 0.142 nan 8.210 nan 0.000 0.408 239 Q N 0.373 120.046 119.800 -0.213 0.000 2.050 239 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 239 Q C 1.911 177.748 176.000 -0.273 0.000 0.980 239 Q CA 1.702 57.370 55.803 -0.225 0.000 0.840 239 Q CB -0.229 28.436 28.738 -0.121 0.000 0.898 239 Q HN 0.467 nan 8.270 nan 0.000 0.424 240 D N 0.155 120.417 120.400 -0.231 0.000 2.106 240 D HA -0.147 4.493 4.640 0.000 0.000 0.191 240 D C 1.968 178.078 176.300 -0.317 0.000 0.997 240 D CA 1.826 55.698 54.000 -0.214 0.000 0.834 240 D CB -0.502 40.220 40.800 -0.129 0.000 0.956 240 D HN 0.214 nan 8.370 nan 0.000 0.448 241 T N 0.985 115.224 114.554 -0.525 0.000 2.746 241 T HA -0.088 4.262 4.350 0.000 0.000 0.267 241 T C 2.253 176.609 174.700 -0.573 0.000 1.039 241 T CA 0.628 62.377 62.100 -0.585 0.000 1.142 241 T CB -0.254 68.049 68.868 -0.942 0.000 0.866 241 T HN 0.164 nan 8.240 nan 0.000 0.444 242 I N 1.319 121.426 120.570 -0.772 0.000 2.226 242 I HA -0.189 3.981 4.170 0.000 0.000 0.245 242 I C 2.927 178.801 176.117 -0.405 0.000 1.100 242 I CA 1.160 61.870 61.300 -0.983 0.000 1.374 242 I CB -0.462 36.888 38.000 -1.084 0.000 1.057 242 I HN 0.206 nan 8.210 nan 0.000 0.413 243 A N 0.556 123.200 122.820 -0.293 0.000 1.933 243 A HA -0.082 4.238 4.320 0.000 0.000 0.218 243 A C 2.362 179.896 177.584 -0.082 0.000 1.175 243 A CA 1.699 53.648 52.037 -0.146 0.000 0.628 243 A CB -0.653 18.272 19.000 -0.126 0.000 0.814 243 A HN 0.434 nan 8.150 nan 0.000 0.444 244 A N -1.136 121.625 122.820 -0.099 0.000 2.238 244 A HA 0.195 4.515 4.320 0.000 0.000 0.208 244 A C 0.798 178.389 177.584 0.012 0.000 1.177 244 A CA 0.111 52.122 52.037 -0.043 0.000 0.804 244 A CB -0.177 18.785 19.000 -0.063 0.000 0.823 244 A HN 0.537 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.735 118.700 0.058 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.159 53.050 0.182 0.000 0.885 245 N CB 0.000 38.673 38.487 0.311 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667