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 2ra3_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYNcEEN SVPYQVSLNX XSGYHFcGGS LINEQWVVSA GHcYKSRIQV DATA SEQUENCE RLXGEHNIEV LEGNEQFINA AKIIRHPQYD RKTLNNDIML IKLSSRAVIN DATA SEQUENCE AHVSTISLPT XAPPAXTGTK cLISGWGNTA SSGADYPDEL QcLDAPVLSQ DATA SEQUENCE AKcEASYPGK ITSNMFcVFL EGKDScQGDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GDXGcQKNKP GVYTKVYNYV KWIKNTIAAN S 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 0.000 176.093 176.117 -0.040 0.000 1.063 16 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 17 V N 4.520 124.427 119.914 -0.013 0.000 2.465 17 V HA 0.636 4.767 4.120 0.017 0.000 0.279 17 V C 1.229 177.326 176.094 0.003 0.000 1.045 17 V CA 0.782 63.074 62.300 -0.013 0.000 0.938 17 V CB 1.225 33.046 31.823 -0.003 0.000 0.986 17 V HN 1.135 nan 8.190 nan 0.000 0.467 18 G N 3.629 112.426 108.800 -0.005 0.000 2.147 18 G HA2 -0.147 3.823 3.960 0.017 0.000 0.244 18 G HA3 -0.147 3.823 3.960 0.017 0.000 0.244 18 G C 0.455 175.374 174.900 0.032 0.000 1.005 18 G CA 0.259 45.360 45.100 0.001 0.000 0.713 18 G HN 1.276 nan 8.290 nan 0.000 0.515 19 G N -0.695 108.120 108.800 0.026 0.000 2.782 19 G HA2 0.904 4.874 3.960 0.017 0.000 0.201 19 G HA3 0.904 4.874 3.960 0.017 0.000 0.201 19 G C -0.387 174.580 174.900 0.113 0.000 1.374 19 G CA -0.330 44.796 45.100 0.043 0.000 1.039 19 G HN 1.385 nan 8.290 nan 0.000 0.576 20 Y N -2.262 118.028 120.300 -0.016 0.000 2.597 20 Y HA 0.574 5.134 4.550 0.017 0.000 0.340 20 Y C -0.523 175.370 175.900 -0.011 0.000 1.097 20 Y CA -1.823 56.270 58.100 -0.011 0.000 1.037 20 Y CB 0.836 39.293 38.460 -0.006 0.000 1.305 20 Y HN 0.408 nan 8.280 nan 0.000 0.463 21 N N 0.855 119.632 118.700 0.128 0.000 2.447 21 N HA -0.016 4.734 4.740 0.017 0.000 0.263 21 N C 0.241 175.815 175.510 0.107 0.000 1.226 21 N CA 0.234 53.333 53.050 0.081 0.000 0.906 21 N CB 0.983 39.550 38.487 0.134 0.000 1.060 21 N HN 0.886 nan 8.380 nan 0.000 0.468 22 c N 2.427 121.041 118.600 0.024 0.000 2.511 22 c HA -0.048 4.532 4.570 0.017 0.000 0.277 22 c C 2.024 176.134 174.090 0.034 0.000 1.451 22 c CA 0.044 56.378 56.329 0.007 0.000 1.735 22 c CB -1.628 40.837 42.510 -0.075 0.000 1.704 22 c HN 0.801 nan 8.230 nan 0.000 0.571 23 E N 2.412 122.632 120.200 0.033 0.000 2.267 23 E HA -0.278 4.082 4.350 0.017 0.000 0.197 23 E C 1.531 178.096 176.600 -0.058 0.000 0.998 23 E CA 1.690 57.981 56.400 -0.181 0.000 0.830 23 E CB -0.414 29.209 29.700 -0.128 0.000 0.751 23 E HN 0.880 nan 8.360 nan 0.000 0.491 24 E N 0.650 120.873 120.200 0.039 0.000 2.489 24 E HA 0.112 4.473 4.350 0.017 0.000 0.193 24 E C 0.161 176.792 176.600 0.052 0.000 1.057 24 E CA -0.157 56.270 56.400 0.045 0.000 0.866 24 E CB 0.002 29.740 29.700 0.063 0.000 0.916 24 E HN 0.226 nan 8.360 nan 0.000 0.500 25 N N 0.060 118.791 118.700 0.052 0.000 2.453 25 N HA 0.221 4.972 4.740 0.017 0.000 0.290 25 N C -1.476 174.036 175.510 0.003 0.000 1.250 25 N CA -0.750 52.330 53.050 0.051 0.000 0.815 25 N CB 1.983 40.521 38.487 0.085 0.000 1.381 25 N HN -0.096 nan 8.380 nan 0.000 0.510 26 S N 0.787 116.493 115.700 0.010 0.000 2.420 26 S HA 0.374 4.855 4.470 0.017 0.000 0.313 26 S C -0.732 173.840 174.600 -0.047 0.000 1.079 26 S CA -0.548 57.647 58.200 -0.009 0.000 1.104 26 S CB 0.126 63.336 63.200 0.016 0.000 0.969 26 S HN 0.299 nan 8.310 nan 0.000 0.471 27 V N 8.645 128.473 119.914 -0.142 0.000 2.454 27 V HA 0.337 4.468 4.120 0.017 0.000 0.255 27 V C -1.702 174.107 176.094 -0.475 0.000 1.009 27 V CA -1.006 61.045 62.300 -0.415 0.000 1.149 27 V CB 0.808 32.391 31.823 -0.400 0.000 1.418 27 V HN 0.701 nan 8.190 nan 0.000 0.567 28 P HA -0.043 nan 4.420 nan 0.000 0.241 28 P C 0.897 178.172 177.300 -0.041 0.000 1.191 28 P CA 0.706 63.758 63.100 -0.080 0.000 0.771 28 P CB 0.117 31.832 31.700 0.025 0.000 0.929 29 Y N -1.357 118.988 120.300 0.076 0.000 2.482 29 Y HA 0.395 4.957 4.550 0.021 0.000 0.270 29 Y C 1.130 177.087 175.900 0.094 0.000 1.152 29 Y CA -1.104 57.045 58.100 0.081 0.000 1.292 29 Y CB -1.219 37.281 38.460 0.066 0.000 1.070 29 Y HN -0.164 nan 8.280 nan 0.000 0.528 30 Q N 2.781 122.469 119.800 -0.188 0.000 2.313 30 Q HA 0.421 4.772 4.340 0.017 0.000 0.266 30 Q C -0.436 175.663 176.000 0.164 0.000 0.989 30 Q CA -0.402 55.403 55.803 0.003 0.000 0.890 30 Q CB 1.233 29.874 28.738 -0.161 0.000 1.200 30 Q HN 0.349 nan 8.270 nan 0.000 0.396 31 V N 0.830 120.879 119.914 0.224 0.000 2.960 31 V HA 0.816 4.946 4.120 0.017 0.000 0.315 31 V C -0.614 175.656 176.094 0.294 0.000 1.087 31 V CA -0.772 61.662 62.300 0.224 0.000 0.982 31 V CB 1.989 33.886 31.823 0.124 0.000 1.039 31 V HN 0.739 nan 8.190 nan 0.000 0.437 32 S N 2.805 118.583 115.700 0.130 0.000 2.451 32 S HA 0.698 5.179 4.470 0.017 0.000 0.301 32 S C -0.622 173.873 174.600 -0.174 0.000 1.116 32 S CA -0.741 57.461 58.200 0.003 0.000 1.093 32 S CB 0.474 63.471 63.200 -0.338 0.000 1.017 32 S HN 0.763 nan 8.310 nan 0.000 0.482 33 L N 5.371 126.367 121.223 -0.379 0.000 2.275 33 L HA 0.522 4.873 4.340 0.017 0.000 0.288 33 L C 0.668 177.153 176.870 -0.641 0.000 1.046 33 L CA -0.656 53.843 54.840 -0.567 0.000 0.805 33 L CB 0.882 42.408 42.059 -0.887 0.000 1.193 33 L HN 0.669 nan 8.230 nan 0.000 0.426 38 G N 0.620 109.319 108.800 -0.168 0.000 2.175 38 G HA2 -0.125 3.845 3.960 0.017 0.000 0.244 38 G HA3 -0.125 3.845 3.960 0.017 0.000 0.244 38 G C -0.144 174.829 174.900 0.122 0.000 0.982 38 G CA 0.768 45.865 45.100 -0.006 0.000 0.641 38 G HN 2.085 nan 8.290 nan 0.000 0.527 39 Y N -2.977 117.303 120.300 -0.035 0.000 2.732 39 Y HA 0.660 5.220 4.550 0.017 0.000 0.342 39 Y C -0.522 175.393 175.900 0.025 0.000 1.203 39 Y CA -1.315 56.772 58.100 -0.022 0.000 1.092 39 Y CB 0.097 38.545 38.460 -0.019 0.000 1.345 39 Y HN 0.468 nan 8.280 nan 0.000 0.458 40 H N 2.400 121.455 119.070 -0.025 0.000 2.899 40 H HA 0.334 4.900 4.556 0.017 0.000 0.303 40 H C -0.027 175.332 175.328 0.052 0.000 1.042 40 H CA 0.350 56.322 56.048 -0.126 0.000 1.479 40 H CB 0.522 30.179 29.762 -0.175 0.000 1.493 40 H HN 0.650 nan 8.280 nan 0.000 0.534 41 F N 1.270 120.794 119.950 -0.709 0.000 2.784 41 F HA 0.446 4.983 4.527 0.017 0.000 0.323 41 F C -0.477 175.094 175.800 -0.382 0.000 1.085 41 F CA -0.658 57.108 58.000 -0.389 0.000 1.196 41 F CB 0.085 38.898 39.000 -0.312 0.000 1.053 41 F HN 0.449 nan 8.300 nan 0.000 0.578 42 c N 0.534 118.393 118.600 -1.235 0.000 3.312 42 c HA 0.726 5.306 4.570 0.017 0.000 0.332 42 c C 0.640 174.448 174.090 -0.470 0.000 1.340 42 c CA -0.600 55.334 56.329 -0.658 0.000 1.265 42 c CB 1.126 43.246 42.510 -0.650 0.000 1.563 42 c HN 0.690 nan 8.230 nan 0.000 0.471 43 G N 0.021 108.788 108.800 -0.054 0.000 2.557 43 G HA2 0.806 4.776 3.960 0.017 0.000 0.302 43 G HA3 0.806 4.776 3.960 0.017 0.000 0.302 43 G C -0.183 174.730 174.900 0.021 0.000 1.311 43 G CA 0.253 45.420 45.100 0.112 0.000 1.030 43 G HN 1.467 nan 8.290 nan 0.000 0.509 44 G N -1.999 106.859 108.800 0.097 0.000 2.550 44 G HA2 0.513 4.484 3.960 0.017 0.000 0.293 44 G HA3 0.513 4.484 3.960 0.017 0.000 0.293 44 G C -1.427 173.567 174.900 0.158 0.000 1.402 44 G CA -0.304 44.852 45.100 0.094 0.000 0.784 44 G HN 0.868 nan 8.290 nan 0.000 0.482 45 S N -0.460 115.340 115.700 0.168 0.000 2.594 45 S HA 0.461 4.942 4.470 0.017 0.000 0.296 45 S C -0.725 173.991 174.600 0.193 0.000 1.124 45 S CA -0.471 57.862 58.200 0.221 0.000 1.011 45 S CB 1.613 64.934 63.200 0.200 0.000 1.016 45 S HN 0.732 nan 8.310 nan 0.000 0.485 46 L N 5.210 126.563 121.223 0.215 0.000 2.433 46 L HA 0.378 4.729 4.340 0.017 0.000 0.275 46 L C 0.600 177.568 176.870 0.164 0.000 1.128 46 L CA 0.400 55.349 54.840 0.182 0.000 0.875 46 L CB -0.037 42.127 42.059 0.175 0.000 1.171 46 L HN 0.809 nan 8.230 nan 0.000 0.463 47 I N 1.163 121.825 120.570 0.154 0.000 4.181 47 I HA 0.451 4.632 4.170 0.017 0.000 0.331 47 I C 0.300 176.486 176.117 0.114 0.000 1.312 47 I CA -0.281 61.088 61.300 0.114 0.000 1.146 47 I CB 0.145 38.202 38.000 0.095 0.000 1.074 47 I HN 0.656 nan 8.210 nan 0.000 0.402 48 N N 0.217 119.014 118.700 0.162 0.000 2.591 48 N HA 0.187 4.937 4.740 0.017 0.000 0.263 48 N C 0.075 175.685 175.510 0.167 0.000 1.308 48 N CA -0.533 52.617 53.050 0.166 0.000 0.837 48 N CB 1.411 40.039 38.487 0.234 0.000 1.548 48 N HN 0.032 nan 8.380 nan 0.000 0.493 49 E N -0.018 120.261 120.200 0.131 0.000 2.273 49 E HA -0.221 4.140 4.350 0.017 0.000 0.198 49 E C 0.346 176.992 176.600 0.076 0.000 1.002 49 E CA 1.244 57.701 56.400 0.095 0.000 0.828 49 E CB 0.095 29.838 29.700 0.073 0.000 0.747 49 E HN 0.543 nan 8.360 nan 0.000 0.491 50 Q N -1.613 118.253 119.800 0.109 0.000 2.217 50 Q HA 0.087 4.438 4.340 0.017 0.000 0.217 50 Q C -0.733 175.113 176.000 -0.256 0.000 0.844 50 Q CA -0.125 55.640 55.803 -0.064 0.000 0.957 50 Q CB 0.758 29.454 28.738 -0.070 0.000 1.127 50 Q HN 0.132 nan 8.270 nan 0.000 0.503 51 W N 0.062 121.370 121.300 0.013 0.000 2.998 51 W HA 0.525 5.197 4.660 0.020 0.000 0.335 51 W C -0.983 175.552 176.519 0.027 0.000 1.110 51 W CA -0.618 56.731 57.345 0.008 0.000 1.230 51 W CB 1.365 30.818 29.460 -0.012 0.000 1.405 51 W HN -0.376 nan 8.180 nan 0.000 0.493 52 V N 3.461 123.531 119.914 0.260 0.000 2.555 52 V HA 0.557 4.688 4.120 0.017 0.000 0.302 52 V C -0.745 175.471 176.094 0.203 0.000 1.038 52 V CA -1.165 61.246 62.300 0.186 0.000 0.887 52 V CB 1.781 33.667 31.823 0.106 0.000 0.991 52 V HN 0.347 nan 8.190 nan 0.000 0.434 53 V N 4.106 124.124 119.914 0.173 0.000 2.532 53 V HA 0.856 4.986 4.120 0.017 0.000 0.295 53 V C 0.042 176.212 176.094 0.127 0.000 1.041 53 V CA 0.520 62.919 62.300 0.165 0.000 0.926 53 V CB 1.953 33.875 31.823 0.165 0.000 0.992 53 V HN 1.048 nan 8.190 nan 0.000 0.457 54 S N 4.134 119.899 115.700 0.109 0.000 2.880 54 S HA 0.876 5.356 4.470 0.017 0.000 0.308 54 S C -0.532 174.082 174.600 0.025 0.000 1.195 54 S CA -0.014 58.217 58.200 0.052 0.000 0.866 54 S CB 1.569 64.773 63.200 0.006 0.000 1.254 54 S HN 1.457 nan 8.310 nan 0.000 0.571 55 A N 0.148 122.933 122.820 -0.059 0.000 2.304 55 A HA 0.631 4.961 4.320 0.017 0.000 0.301 55 A C 1.283 178.765 177.584 -0.170 0.000 1.132 55 A CA 0.042 52.008 52.037 -0.118 0.000 0.819 55 A CB 0.154 18.987 19.000 -0.278 0.000 1.094 55 A HN 1.146 nan 8.150 nan 0.000 0.492 56 G N 0.293 108.992 108.800 -0.169 0.000 2.432 56 G HA2 -0.216 3.755 3.960 0.017 0.000 0.219 56 G HA3 -0.216 3.755 3.960 0.017 0.000 0.219 56 G C 1.174 175.781 174.900 -0.488 0.000 1.135 56 G CA 1.220 46.084 45.100 -0.393 0.000 0.767 56 G HN 1.032 nan 8.290 nan 0.000 0.550 57 H N -0.958 117.979 119.070 -0.222 0.000 2.559 57 H HA 0.060 4.625 4.556 0.014 0.000 0.273 57 H C 1.328 176.694 175.328 0.063 0.000 1.000 57 H CA 0.829 56.858 56.048 -0.032 0.000 1.195 57 H CB -0.688 29.161 29.762 0.146 0.000 1.368 57 H HN 0.265 nan 8.280 nan 0.000 0.592 58 c N 1.092 119.557 118.600 -0.226 0.000 2.626 58 c HA 0.070 4.650 4.570 0.017 0.000 0.266 58 c C 0.816 174.988 174.090 0.137 0.000 1.317 58 c CA -0.671 55.674 56.329 0.028 0.000 1.716 58 c CB -2.402 40.067 42.510 -0.067 0.000 1.819 58 c HN 0.530 nan 8.230 nan 0.000 0.578 59 Y N 3.073 123.346 120.300 -0.045 0.000 2.620 59 Y HA 0.229 4.789 4.550 0.017 0.000 0.330 59 Y C 0.435 176.306 175.900 -0.048 0.000 1.186 59 Y CA 0.980 59.056 58.100 -0.040 0.000 1.467 59 Y CB 0.097 38.499 38.460 -0.096 0.000 1.262 59 Y HN 0.265 nan 8.280 nan 0.000 0.550 60 K N 2.671 122.570 120.400 -0.835 0.000 2.508 60 K HA 0.226 4.556 4.320 0.017 0.000 0.260 60 K C 0.499 176.530 176.600 -0.948 0.000 0.949 60 K CA -0.197 55.669 56.287 -0.701 0.000 0.834 60 K CB 2.076 34.264 32.500 -0.520 0.000 1.365 60 K HN 0.619 nan 8.250 nan 0.000 0.437 61 S N 0.692 116.089 115.700 -0.504 0.000 2.453 61 S HA 0.035 4.516 4.470 0.017 0.000 0.231 61 S C 0.623 175.096 174.600 -0.211 0.000 1.005 61 S CA 0.383 58.412 58.200 -0.285 0.000 0.949 61 S CB 0.045 63.213 63.200 -0.054 0.000 0.774 61 S HN 0.404 nan 8.310 nan 0.000 0.510 62 R N 0.203 120.573 120.500 -0.218 0.000 2.621 62 R HA 0.668 5.018 4.340 0.017 0.000 0.284 62 R C -1.409 174.796 176.300 -0.159 0.000 0.998 62 R CA -0.465 55.542 56.100 -0.155 0.000 0.895 62 R CB 1.767 32.001 30.300 -0.109 0.000 1.195 62 R HN 0.255 nan 8.270 nan 0.000 0.450 63 I N 1.543 122.047 120.570 -0.110 0.000 2.607 63 I HA 0.215 4.395 4.170 0.017 0.000 0.290 63 I C -0.462 175.613 176.117 -0.071 0.000 1.129 63 I CA -0.692 60.575 61.300 -0.056 0.000 1.042 63 I CB 2.894 40.885 38.000 -0.015 0.000 1.242 63 I HN 0.341 nan 8.210 nan 0.000 0.421 64 Q N 5.208 124.959 119.800 -0.083 0.000 2.303 64 Q HA 0.500 4.851 4.340 0.017 0.000 0.257 64 Q C -1.487 174.431 176.000 -0.138 0.000 0.941 64 Q CA -0.603 55.133 55.803 -0.112 0.000 0.931 64 Q CB 1.786 30.432 28.738 -0.154 0.000 1.215 64 Q HN 0.514 nan 8.270 nan 0.000 0.437 65 V N 5.420 125.275 119.914 -0.099 0.000 2.432 65 V HA 0.373 4.503 4.120 0.017 0.000 0.275 65 V C -0.036 176.021 176.094 -0.062 0.000 1.043 65 V CA -0.347 61.903 62.300 -0.084 0.000 0.925 65 V CB 1.133 32.933 31.823 -0.038 0.000 0.985 65 V HN 0.744 nan 8.190 nan 0.000 0.466 66 R N 5.090 125.533 120.500 -0.095 0.000 2.310 66 R HA 0.651 5.002 4.340 0.017 0.000 0.324 66 R C -1.219 175.134 176.300 0.088 0.000 0.955 66 R CA -0.578 55.508 56.100 -0.022 0.000 0.830 66 R CB 1.301 31.427 30.300 -0.290 0.000 1.154 66 R HN 0.508 nan 8.270 nan 0.000 0.458 70 E N 0.280 120.617 120.200 0.228 0.000 2.301 70 E HA 0.345 4.706 4.350 0.017 0.000 0.275 70 E C 0.089 176.945 176.600 0.427 0.000 1.030 70 E CA -0.498 56.059 56.400 0.261 0.000 0.852 70 E CB 1.851 31.641 29.700 0.151 0.000 1.060 70 E HN 0.392 nan 8.360 nan 0.000 0.401 71 H N 2.260 121.486 119.070 0.261 0.000 2.247 71 H HA 0.098 4.665 4.556 0.017 0.000 0.267 71 H C -0.023 175.528 175.328 0.371 0.000 0.952 71 H CA -0.103 56.115 56.048 0.283 0.000 1.250 71 H CB 1.010 30.849 29.762 0.129 0.000 1.441 71 H HN 0.313 nan 8.280 nan 0.000 0.553 72 N N 2.373 121.134 118.700 0.102 0.000 2.420 72 N HA 0.058 4.809 4.740 0.017 0.000 0.249 72 N C 1.166 176.671 175.510 -0.008 0.000 1.033 72 N CA -0.148 52.924 53.050 0.036 0.000 0.944 72 N CB 0.660 39.183 38.487 0.060 0.000 1.113 72 N HN 0.535 nan 8.380 nan 0.000 0.502 73 I N -0.046 120.431 120.570 -0.155 0.000 3.291 73 I HA 0.098 4.278 4.170 0.017 0.000 0.279 73 I C 1.386 177.408 176.117 -0.158 0.000 1.294 73 I CA 0.616 61.726 61.300 -0.317 0.000 1.428 73 I CB 0.182 37.725 38.000 -0.763 0.000 1.070 73 I HN 0.397 nan 8.210 nan 0.000 0.478 74 E N 1.583 121.738 120.200 -0.074 0.000 2.307 74 E HA 0.122 4.482 4.350 0.017 0.000 0.195 74 E C 0.157 176.758 176.600 0.001 0.000 0.975 74 E CA 0.369 56.752 56.400 -0.029 0.000 0.878 74 E CB 0.815 30.509 29.700 -0.010 0.000 0.845 74 E HN 0.363 nan 8.360 nan 0.000 0.488 75 V N 2.232 122.156 119.914 0.017 0.000 2.495 75 V HA 0.280 4.410 4.120 0.017 0.000 0.298 75 V C 0.192 176.307 176.094 0.034 0.000 1.031 75 V CA -0.639 61.677 62.300 0.027 0.000 0.871 75 V CB 1.847 33.689 31.823 0.031 0.000 0.988 75 V HN 0.110 nan 8.190 nan 0.000 0.432 76 L N 4.301 125.540 121.223 0.026 0.000 2.477 76 L HA 0.220 4.570 4.340 0.017 0.000 0.272 76 L C 0.968 177.834 176.870 -0.007 0.000 1.157 76 L CA 0.394 55.237 54.840 0.004 0.000 0.889 76 L CB 0.556 42.601 42.059 -0.022 0.000 1.158 76 L HN 0.790 nan 8.230 nan 0.000 0.473 77 E N 1.678 121.869 120.200 -0.014 0.000 2.490 77 E HA 0.181 4.542 4.350 0.017 0.000 0.209 77 E C 1.235 177.799 176.600 -0.060 0.000 0.971 77 E CA 0.506 56.894 56.400 -0.021 0.000 0.988 77 E CB 0.847 30.548 29.700 0.003 0.000 1.029 77 E HN 0.968 nan 8.360 nan 0.000 0.496 78 G N 1.336 110.088 108.800 -0.081 0.000 2.192 78 G HA2 -0.188 3.782 3.960 0.017 0.000 0.193 78 G HA3 -0.188 3.782 3.960 0.017 0.000 0.193 78 G C 0.564 175.390 174.900 -0.123 0.000 0.999 78 G CA 0.013 45.055 45.100 -0.097 0.000 0.659 78 G HN 0.137 nan 8.290 nan 0.000 0.503 79 N N 0.646 119.254 118.700 -0.154 0.000 2.187 79 N HA 0.198 4.948 4.740 0.017 0.000 0.212 79 N C 0.152 175.617 175.510 -0.075 0.000 1.152 79 N CA 0.152 53.102 53.050 -0.166 0.000 0.872 79 N CB 0.672 38.895 38.487 -0.440 0.000 1.025 79 N HN 0.538 nan 8.380 nan 0.000 0.514 80 E N 1.158 121.302 120.200 -0.093 0.000 2.383 80 E HA 0.153 4.514 4.350 0.017 0.000 0.264 80 E C -0.137 176.389 176.600 -0.123 0.000 1.050 80 E CA 0.393 56.749 56.400 -0.073 0.000 0.896 80 E CB 0.771 30.362 29.700 -0.181 0.000 0.982 80 E HN 0.085 nan 8.360 nan 0.000 0.424 81 Q N 1.732 121.539 119.800 0.012 0.000 2.321 81 Q HA 0.423 4.773 4.340 0.017 0.000 0.270 81 Q C -1.194 174.965 176.000 0.265 0.000 1.032 81 Q CA -0.678 55.142 55.803 0.028 0.000 0.784 81 Q CB 1.414 30.185 28.738 0.055 0.000 1.264 81 Q HN 0.359 nan 8.270 nan 0.000 0.448 82 F N 3.222 123.159 119.950 -0.021 0.000 2.402 82 F HA 0.551 5.089 4.527 0.017 0.000 0.355 82 F C -0.136 175.645 175.800 -0.033 0.000 1.123 82 F CA -1.311 56.670 58.000 -0.032 0.000 1.021 82 F CB 0.787 39.765 39.000 -0.037 0.000 1.160 82 F HN 0.353 nan 8.300 nan 0.000 0.451 83 I N 3.928 124.577 120.570 0.131 0.000 2.478 83 I HA 0.260 4.440 4.170 0.017 0.000 0.287 83 I C -0.256 175.859 176.117 -0.003 0.000 1.042 83 I CA -0.726 60.602 61.300 0.046 0.000 1.067 83 I CB 1.676 39.689 38.000 0.021 0.000 1.233 83 I HN 0.372 nan 8.210 nan 0.000 0.431 84 N N 3.868 122.558 118.700 -0.017 0.000 2.525 84 N HA 0.355 5.106 4.740 0.017 0.000 0.271 84 N C -0.018 175.451 175.510 -0.069 0.000 1.194 84 N CA -0.218 52.805 53.050 -0.045 0.000 0.964 84 N CB 1.694 40.158 38.487 -0.039 0.000 1.126 84 N HN 0.686 nan 8.380 nan 0.000 0.452 85 A N 0.857 123.628 122.820 -0.082 0.000 2.477 85 A HA 0.412 4.742 4.320 0.017 0.000 0.246 85 A C 1.043 178.565 177.584 -0.104 0.000 1.078 85 A CA 0.059 52.033 52.037 -0.105 0.000 0.770 85 A CB 0.204 19.147 19.000 -0.096 0.000 1.011 85 A HN 0.782 nan 8.150 nan 0.000 0.494 86 A N 2.668 125.405 122.820 -0.137 0.000 1.943 86 A HA 0.249 4.579 4.320 0.017 0.000 0.213 86 A C 0.982 178.506 177.584 -0.101 0.000 1.181 86 A CA 1.027 52.992 52.037 -0.119 0.000 0.653 86 A CB 0.101 19.013 19.000 -0.146 0.000 0.833 86 A HN 0.727 nan 8.150 nan 0.000 0.451 87 K N -0.809 119.511 120.400 -0.133 0.000 2.502 87 K HA 0.693 5.024 4.320 0.017 0.000 0.257 87 K C -1.855 174.730 176.600 -0.024 0.000 0.938 87 K CA -0.367 55.884 56.287 -0.059 0.000 0.819 87 K CB 2.323 34.796 32.500 -0.045 0.000 1.333 87 K HN 0.175 nan 8.250 nan 0.000 0.434 88 I N 3.768 124.381 120.570 0.071 0.000 2.497 88 I HA 0.377 4.558 4.170 0.017 0.000 0.284 88 I C -0.878 175.398 176.117 0.264 0.000 1.060 88 I CA -0.539 60.845 61.300 0.140 0.000 1.071 88 I CB 1.478 39.519 38.000 0.069 0.000 1.216 88 I HN 0.401 nan 8.210 nan 0.000 0.442 89 I N 6.044 126.780 120.570 0.276 0.000 2.464 89 I HA 0.385 4.565 4.170 0.017 0.000 0.277 89 I C 0.192 176.510 176.117 0.334 0.000 1.040 89 I CA -0.493 60.976 61.300 0.282 0.000 1.153 89 I CB 1.233 39.392 38.000 0.266 0.000 1.274 89 I HN 0.551 nan 8.210 nan 0.000 0.469 90 R N 4.209 124.841 120.500 0.218 0.000 2.594 90 R HA 0.117 4.467 4.340 0.017 0.000 0.272 90 R C 0.406 176.789 176.300 0.139 0.000 1.074 90 R CA -0.401 55.772 56.100 0.121 0.000 1.105 90 R CB 0.568 30.797 30.300 -0.118 0.000 1.008 90 R HN 0.520 nan 8.270 nan 0.000 0.472 91 H N 5.406 124.433 119.070 -0.072 0.000 3.094 91 H HA -0.007 4.564 4.556 0.026 0.000 0.320 91 H C -1.635 173.615 175.328 -0.130 0.000 1.000 91 H CA -0.986 54.838 56.048 -0.373 0.000 1.413 91 H CB 1.368 30.747 29.762 -0.637 0.000 1.405 91 H HN 0.506 nan 8.280 nan 0.000 0.586 92 P HA -0.086 nan 4.420 nan 0.000 0.226 92 P C 0.321 177.660 177.300 0.064 0.000 1.153 92 P CA 1.043 64.100 63.100 -0.073 0.000 0.777 92 P CB 0.413 32.053 31.700 -0.100 0.000 0.794 93 Q N -1.931 118.024 119.800 0.259 0.000 2.172 93 Q HA 0.131 4.482 4.340 0.017 0.000 0.217 93 Q C -0.133 175.945 176.000 0.130 0.000 0.832 93 Q CA -0.622 55.294 55.803 0.189 0.000 1.010 93 Q CB -0.621 28.220 28.738 0.171 0.000 1.133 93 Q HN 0.190 nan 8.270 nan 0.000 0.489 94 Y N 1.697 122.028 120.300 0.051 0.000 2.810 94 Y HA -0.036 4.522 4.550 0.014 0.000 0.332 94 Y C -0.210 175.673 175.900 -0.028 0.000 1.243 94 Y CA 0.276 58.364 58.100 -0.021 0.000 1.537 94 Y CB 0.439 38.890 38.460 -0.015 0.000 1.265 94 Y HN 0.009 nan 8.280 nan 0.000 0.572 95 D N 6.752 126.701 120.400 -0.751 0.000 2.440 95 D HA 0.152 4.803 4.640 0.017 0.000 0.239 95 D C 0.588 176.377 176.300 -0.851 0.000 1.084 95 D CA -0.640 53.005 54.000 -0.592 0.000 0.843 95 D CB 0.830 41.434 40.800 -0.327 0.000 1.097 95 D HN 0.857 nan 8.370 nan 0.000 0.531 96 R N 2.962 123.093 120.500 -0.614 0.000 2.316 96 R HA -0.005 4.345 4.340 0.017 0.000 0.202 96 R C 1.313 177.462 176.300 -0.252 0.000 1.029 96 R CA 0.611 56.483 56.100 -0.380 0.000 1.018 96 R CB 0.317 30.586 30.300 -0.052 0.000 0.888 96 R HN 0.184 nan 8.270 nan 0.000 0.471 97 K N 1.150 121.395 120.400 -0.258 0.000 2.225 97 K HA -0.010 4.320 4.320 0.017 0.000 0.204 97 K C 1.806 178.242 176.600 -0.273 0.000 1.047 97 K CA 1.259 57.416 56.287 -0.217 0.000 0.970 97 K CB 0.296 32.700 32.500 -0.160 0.000 0.939 97 K HN 0.221 nan 8.250 nan 0.000 0.472 98 T N -0.936 113.453 114.554 -0.274 0.000 3.067 98 T HA 0.108 4.468 4.350 0.017 0.000 0.261 98 T C 1.024 175.517 174.700 -0.344 0.000 1.110 98 T CA 0.620 62.553 62.100 -0.278 0.000 1.113 98 T CB -0.265 68.491 68.868 -0.186 0.000 0.917 98 T HN 0.363 nan 8.240 nan 0.000 0.499 99 L N -0.159 120.844 121.223 -0.367 0.000 4.560 99 L HA -0.181 4.169 4.340 0.017 0.000 0.415 99 L C 0.394 177.185 176.870 -0.133 0.000 1.123 99 L CA 0.171 54.830 54.840 -0.301 0.000 0.991 99 L CB -2.820 38.998 42.059 -0.402 0.000 2.127 99 L HN 0.522 nan 8.230 nan 0.000 0.765 100 N N 1.808 120.414 118.700 -0.156 0.000 2.454 100 N HA 0.020 4.771 4.740 0.017 0.000 0.254 100 N C 0.572 176.042 175.510 -0.066 0.000 1.228 100 N CA 0.395 53.406 53.050 -0.064 0.000 0.900 100 N CB 0.281 38.725 38.487 -0.072 0.000 1.089 100 N HN 0.311 nan 8.380 nan 0.000 0.449 101 N N 1.639 120.325 118.700 -0.023 0.000 2.758 101 N HA -0.195 4.556 4.740 0.017 0.000 0.248 101 N C -1.273 174.203 175.510 -0.057 0.000 1.076 101 N CA 0.586 53.527 53.050 -0.182 0.000 0.696 101 N CB -1.127 37.129 38.487 -0.385 0.000 0.979 101 N HN 0.657 nan 8.380 nan 0.000 0.550 102 D N 1.274 121.717 120.400 0.073 0.000 2.551 102 D HA 0.450 5.100 4.640 0.017 0.000 0.223 102 D C 0.053 176.359 176.300 0.010 0.000 1.144 102 D CA 0.114 54.243 54.000 0.214 0.000 1.025 102 D CB -0.217 40.779 40.800 0.325 0.000 1.085 102 D HN 0.494 nan 8.370 nan 0.000 0.506 103 I N 1.720 122.225 120.570 -0.108 0.000 2.918 103 I HA 0.441 4.621 4.170 0.017 0.000 0.301 103 I C -1.791 174.328 176.117 0.003 0.000 1.312 103 I CA -0.877 60.354 61.300 -0.116 0.000 1.007 103 I CB 1.848 39.632 38.000 -0.359 0.000 1.281 103 I HN 0.155 nan 8.210 nan 0.000 0.440 104 M N 6.886 126.575 119.600 0.148 0.000 2.465 104 M HA 0.549 5.039 4.480 0.017 0.000 0.284 104 M C -2.323 174.165 176.300 0.314 0.000 1.212 104 M CA -0.578 54.877 55.300 0.258 0.000 0.910 104 M CB 2.280 34.965 32.600 0.142 0.000 1.725 104 M HN 0.505 nan 8.290 nan 0.000 0.477 105 L N 4.282 125.720 121.223 0.358 0.000 2.346 105 L HA 0.656 5.007 4.340 0.017 0.000 0.274 105 L C -1.181 175.873 176.870 0.305 0.000 1.007 105 L CA -0.729 54.301 54.840 0.316 0.000 0.818 105 L CB 2.222 44.423 42.059 0.237 0.000 1.284 105 L HN 0.666 nan 8.230 nan 0.000 0.424 106 I N 3.003 123.726 120.570 0.255 0.000 2.418 106 I HA 0.307 4.488 4.170 0.017 0.000 0.287 106 I C -0.294 175.732 176.117 -0.152 0.000 1.008 106 I CA -0.567 60.770 61.300 0.061 0.000 1.104 106 I CB 1.902 39.912 38.000 0.018 0.000 1.264 106 I HN 0.479 nan 8.210 nan 0.000 0.438 107 K N 7.379 127.455 120.400 -0.539 0.000 2.227 107 K HA 0.507 4.837 4.320 0.017 0.000 0.280 107 K C -0.743 175.526 176.600 -0.552 0.000 1.041 107 K CA -0.552 55.073 56.287 -1.103 0.000 0.905 107 K CB 0.846 32.467 32.500 -1.466 0.000 1.068 107 K HN 0.562 nan 8.250 nan 0.000 0.470 108 L N 2.825 123.774 121.223 -0.456 0.000 2.439 108 L HA 0.029 4.380 4.340 0.017 0.000 0.269 108 L C 1.715 178.454 176.870 -0.218 0.000 1.179 108 L CA -0.154 54.538 54.840 -0.246 0.000 0.828 108 L CB 1.290 43.253 42.059 -0.159 0.000 1.106 108 L HN 0.789 nan 8.230 nan 0.000 0.467 109 S N 0.839 116.455 115.700 -0.139 0.000 2.423 109 S HA -0.061 4.419 4.470 0.017 0.000 0.231 109 S C 0.711 175.262 174.600 -0.082 0.000 1.014 109 S CA 0.900 59.037 58.200 -0.105 0.000 0.965 109 S CB 0.076 63.233 63.200 -0.072 0.000 0.785 109 S HN 0.814 nan 8.310 nan 0.000 0.495 110 S N -0.297 115.361 115.700 -0.070 0.000 2.595 110 S HA 0.618 5.099 4.470 0.017 0.000 0.281 110 S C -0.931 173.643 174.600 -0.043 0.000 1.117 110 S CA -1.136 57.035 58.200 -0.047 0.000 0.873 110 S CB 1.355 64.540 63.200 -0.026 0.000 1.108 110 S HN 0.372 nan 8.310 nan 0.000 0.477 111 R N 0.802 121.288 120.500 -0.024 0.000 2.537 111 R HA 0.489 4.840 4.340 0.017 0.000 0.280 111 R C 0.571 176.876 176.300 0.007 0.000 1.058 111 R CA 0.117 56.213 56.100 -0.006 0.000 1.057 111 R CB 0.271 30.577 30.300 0.009 0.000 0.973 111 R HN 0.838 nan 8.270 nan 0.000 0.438 112 A N 3.016 125.848 122.820 0.020 0.000 2.462 112 A HA 0.171 4.501 4.320 0.017 0.000 0.243 112 A C 0.106 177.713 177.584 0.038 0.000 1.076 112 A CA -0.442 51.617 52.037 0.036 0.000 0.773 112 A CB 0.559 19.591 19.000 0.053 0.000 1.010 112 A HN 0.484 nan 8.150 nan 0.000 0.493 113 V N 4.298 124.235 119.914 0.038 0.000 2.432 113 V HA 0.143 4.273 4.120 0.017 0.000 0.271 113 V C 0.121 176.244 176.094 0.048 0.000 1.046 113 V CA -0.378 61.944 62.300 0.037 0.000 0.945 113 V CB 0.803 32.644 31.823 0.030 0.000 0.992 113 V HN 0.611 nan 8.190 nan 0.000 0.471 114 I N 6.274 126.870 120.570 0.043 0.000 2.371 114 I HA 0.441 4.622 4.170 0.017 0.000 0.290 114 I C 0.182 176.318 176.117 0.032 0.000 1.028 114 I CA 0.174 61.501 61.300 0.045 0.000 1.345 114 I CB 0.878 38.904 38.000 0.043 0.000 1.407 114 I HN 0.959 nan 8.210 nan 0.000 0.501 115 N N 4.093 122.809 118.700 0.026 0.000 3.449 115 N HA 0.382 5.133 4.740 0.017 0.000 0.312 115 N C 0.194 175.659 175.510 -0.074 0.000 1.582 115 N CA -0.288 52.755 53.050 -0.011 0.000 0.850 115 N CB 0.377 38.877 38.487 0.022 0.000 1.822 115 N HN 0.285 nan 8.380 nan 0.000 0.577 116 A N -1.301 121.390 122.820 -0.215 0.000 2.070 116 A HA -0.129 4.202 4.320 0.017 0.000 0.220 116 A C 1.006 178.391 177.584 -0.332 0.000 1.159 116 A CA 1.249 53.097 52.037 -0.315 0.000 0.656 116 A CB -1.048 17.677 19.000 -0.459 0.000 0.800 116 A HN 0.671 nan 8.150 nan 0.000 0.453 117 H N -1.969 117.117 119.070 0.026 0.000 2.595 117 H HA 0.313 4.879 4.556 0.017 0.000 0.265 117 H C -0.505 174.846 175.328 0.039 0.000 0.953 117 H CA 0.615 56.680 56.048 0.028 0.000 1.197 117 H CB 0.347 30.128 29.762 0.032 0.000 1.438 117 H HN 0.201 nan 8.280 nan 0.000 0.531 118 V N 2.095 122.081 119.914 0.120 0.000 2.524 118 V HA 0.376 4.506 4.120 0.017 0.000 0.297 118 V C -0.544 175.605 176.094 0.091 0.000 1.035 118 V CA -0.595 61.772 62.300 0.112 0.000 0.867 118 V CB 1.786 33.678 31.823 0.115 0.000 1.004 118 V HN 0.439 nan 8.190 nan 0.000 0.426 119 S N 2.131 117.898 115.700 0.111 0.000 2.615 119 S HA 0.736 5.217 4.470 0.017 0.000 0.269 119 S C -0.418 174.280 174.600 0.164 0.000 1.161 119 S CA -0.386 57.883 58.200 0.114 0.000 0.817 119 S CB 2.030 65.285 63.200 0.091 0.000 1.131 119 S HN 0.956 nan 8.310 nan 0.000 0.467 120 T N -0.728 113.906 114.554 0.134 0.000 2.899 120 T HA 0.692 5.053 4.350 0.017 0.000 0.284 120 T C -0.324 174.440 174.700 0.107 0.000 1.004 120 T CA -0.586 61.594 62.100 0.133 0.000 1.043 120 T CB 0.721 69.645 68.868 0.094 0.000 1.013 120 T HN 0.782 nan 8.240 nan 0.000 0.518 121 I N 1.628 122.225 120.570 0.046 0.000 2.377 121 I HA 0.427 4.607 4.170 0.017 0.000 0.293 121 I C 0.163 176.241 176.117 -0.065 0.000 0.987 121 I CA -0.147 61.081 61.300 -0.119 0.000 1.185 121 I CB 1.646 39.366 38.000 -0.466 0.000 1.341 121 I HN 0.823 nan 8.210 nan 0.000 0.455 122 S N 6.937 122.600 115.700 -0.063 0.000 2.549 122 S HA 0.307 4.787 4.470 0.017 0.000 0.286 122 S C 0.097 174.686 174.600 -0.019 0.000 1.314 122 S CA -0.400 57.783 58.200 -0.027 0.000 1.062 122 S CB 0.079 63.264 63.200 -0.025 0.000 0.865 122 S HN 0.484 nan 8.310 nan 0.000 0.498 123 L N 4.914 126.143 121.223 0.011 0.000 2.467 123 L HA 0.247 4.597 4.340 0.017 0.000 0.270 123 L C -1.743 175.157 176.870 0.050 0.000 1.205 123 L CA -1.643 53.220 54.840 0.039 0.000 0.828 123 L CB -0.034 42.054 42.059 0.048 0.000 1.101 123 L HN 0.396 nan 8.230 nan 0.000 0.479 124 P HA 0.139 nan 4.420 nan 0.000 0.279 124 P C -0.692 176.698 177.300 0.150 0.000 1.239 124 P CA -0.353 62.797 63.100 0.084 0.000 0.789 124 P CB 1.098 32.864 31.700 0.109 0.000 0.933 128 P HA 0.463 nan 4.420 nan 0.000 0.276 128 P C -2.710 174.395 177.300 -0.325 0.000 1.252 128 P CA -1.294 61.514 63.100 -0.488 0.000 0.802 128 P CB -0.095 31.400 31.700 -0.341 0.000 1.035 129 P HA 0.190 nan 4.420 nan 0.000 0.279 129 P C -0.557 176.654 177.300 -0.148 0.000 1.239 129 P CA -0.100 62.892 63.100 -0.181 0.000 0.789 129 P CB 0.651 32.257 31.700 -0.157 0.000 0.933 133 G N 2.095 110.883 108.800 -0.019 0.000 2.225 133 G HA2 -0.275 3.695 3.960 0.017 0.000 0.254 133 G HA3 -0.275 3.695 3.960 0.017 0.000 0.254 133 G C 0.298 175.185 174.900 -0.023 0.000 0.988 133 G CA 0.317 45.404 45.100 -0.022 0.000 0.625 133 G HN 0.995 nan 8.290 nan 0.000 0.527 134 T N 1.954 116.493 114.554 -0.025 0.000 2.928 134 T HA 0.425 4.786 4.350 0.017 0.000 0.305 134 T C 0.531 175.217 174.700 -0.022 0.000 1.035 134 T CA 0.508 62.594 62.100 -0.023 0.000 1.145 134 T CB 0.893 69.743 68.868 -0.031 0.000 0.963 134 T HN 0.435 nan 8.240 nan 0.000 0.545 135 K N 2.135 122.528 120.400 -0.012 0.000 2.234 135 K HA 0.517 4.847 4.320 0.017 0.000 0.282 135 K C -0.585 176.014 176.600 -0.001 0.000 1.039 135 K CA -0.398 55.887 56.287 -0.004 0.000 0.928 135 K CB 0.708 33.221 32.500 0.021 0.000 1.039 135 K HN 0.541 nan 8.250 nan 0.000 0.470 136 c N 2.246 120.840 118.600 -0.010 0.000 2.779 136 c HA 0.538 5.118 4.570 0.017 0.000 0.314 136 c C -1.026 173.068 174.090 0.007 0.000 1.231 136 c CA -1.023 55.299 56.329 -0.010 0.000 1.652 136 c CB 1.097 43.581 42.510 -0.042 0.000 2.198 136 c HN 0.718 nan 8.230 nan 0.000 0.483 137 L N 2.574 123.811 121.223 0.024 0.000 2.305 137 L HA 0.691 5.041 4.340 0.017 0.000 0.284 137 L C -0.740 176.144 176.870 0.023 0.000 1.013 137 L CA 0.030 54.896 54.840 0.044 0.000 0.819 137 L CB 0.366 42.478 42.059 0.088 0.000 1.227 137 L HN 0.564 nan 8.230 nan 0.000 0.417 138 I N 4.229 124.793 120.570 -0.010 0.000 2.412 138 I HA 0.637 4.817 4.170 0.017 0.000 0.296 138 I C -0.131 175.959 176.117 -0.044 0.000 0.987 138 I CA -0.318 60.974 61.300 -0.014 0.000 1.180 138 I CB 1.791 39.779 38.000 -0.020 0.000 1.340 138 I HN 0.730 nan 8.210 nan 0.000 0.455 139 S N 3.266 118.941 115.700 -0.042 0.000 2.588 139 S HA 1.002 5.483 4.470 0.017 0.000 0.275 139 S C -0.548 173.956 174.600 -0.160 0.000 1.130 139 S CA -0.698 57.410 58.200 -0.154 0.000 0.855 139 S CB 2.412 65.492 63.200 -0.200 0.000 1.116 139 S HN 1.147 nan 8.310 nan 0.000 0.472 140 G N -0.243 108.373 108.800 -0.308 0.000 2.316 140 G HA2 0.378 4.348 3.960 0.017 0.000 0.296 140 G HA3 0.378 4.348 3.960 0.017 0.000 0.296 140 G C -1.358 173.322 174.900 -0.367 0.000 1.399 140 G CA -0.828 44.111 45.100 -0.269 0.000 0.833 140 G HN 0.654 nan 8.290 nan 0.000 0.565 141 W N 1.298 122.538 121.300 -0.101 0.000 3.194 141 W HA 0.393 5.063 4.660 0.017 0.000 0.408 141 W C 1.070 177.586 176.519 -0.004 0.000 1.072 141 W CA -0.110 57.122 57.345 -0.188 0.000 1.953 141 W CB 0.726 29.852 29.460 -0.556 0.000 1.091 141 W HN 0.791 nan 8.180 nan 0.000 0.699 142 G N 1.135 110.068 108.800 0.222 0.000 2.621 142 G HA2 -0.067 3.904 3.960 0.017 0.000 0.271 142 G HA3 -0.067 3.904 3.960 0.017 0.000 0.271 142 G C 0.082 174.970 174.900 -0.020 0.000 1.236 142 G CA -0.445 44.796 45.100 0.236 0.000 0.958 142 G HN -0.071 nan 8.290 nan 0.000 0.512 143 N N -0.687 117.839 118.700 -0.289 0.000 2.412 143 N HA -0.016 4.735 4.740 0.017 0.000 0.254 143 N C 1.531 176.854 175.510 -0.313 0.000 1.232 143 N CA 0.768 53.361 53.050 -0.762 0.000 0.880 143 N CB 1.032 39.136 38.487 -0.639 0.000 1.076 143 N HN 0.503 nan 8.380 nan 0.000 0.458 144 T N -0.295 114.092 114.554 -0.279 0.000 3.069 144 T HA 0.452 4.812 4.350 0.017 0.000 0.252 144 T C 0.415 175.053 174.700 -0.103 0.000 1.053 144 T CA -0.271 61.747 62.100 -0.138 0.000 0.964 144 T CB 0.082 68.894 68.868 -0.093 0.000 1.005 144 T HN 0.467 nan 8.240 nan 0.000 0.532 145 A N 0.471 123.213 122.820 -0.129 0.000 2.324 145 A HA 0.738 5.068 4.320 0.017 0.000 0.330 145 A C 1.096 178.650 177.584 -0.049 0.000 1.165 145 A CA -0.671 51.323 52.037 -0.072 0.000 0.813 145 A CB 1.366 20.332 19.000 -0.057 0.000 1.197 145 A HN 0.199 nan 8.150 nan 0.000 0.484 146 S N 0.377 116.065 115.700 -0.020 0.000 2.470 146 S HA 0.112 4.592 4.470 0.017 0.000 0.225 146 S C 0.650 175.256 174.600 0.010 0.000 1.006 146 S CA 0.698 58.898 58.200 -0.001 0.000 0.934 146 S CB 0.049 63.253 63.200 0.005 0.000 0.778 146 S HN 0.660 nan 8.310 nan 0.000 0.517 147 S N -0.049 115.655 115.700 0.007 0.000 2.536 147 S HA 0.683 5.164 4.470 0.017 0.000 0.287 147 S C 0.362 174.973 174.600 0.018 0.000 1.101 147 S CA -0.274 57.936 58.200 0.017 0.000 0.950 147 S CB 1.726 64.936 63.200 0.016 0.000 1.056 147 S HN 0.606 nan 8.310 nan 0.000 0.481 148 G N 1.709 110.529 108.800 0.034 0.000 2.598 148 G HA2 0.233 4.203 3.960 0.017 0.000 0.244 148 G HA3 0.233 4.203 3.960 0.017 0.000 0.244 148 G C -0.328 174.607 174.900 0.059 0.000 1.302 148 G CA -0.249 44.879 45.100 0.046 0.000 0.903 148 G HN 1.602 nan 8.290 nan 0.000 0.575 149 A N -0.399 122.466 122.820 0.076 0.000 2.359 149 A HA 0.691 5.021 4.320 0.017 0.000 0.303 149 A C -0.750 176.877 177.584 0.072 0.000 1.066 149 A CA 0.627 52.744 52.037 0.134 0.000 0.730 149 A CB 1.992 21.153 19.000 0.269 0.000 1.211 149 A HN 1.188 nan 8.150 nan 0.000 0.439 150 D N 1.802 122.173 120.400 -0.047 0.000 2.668 150 D HA 0.249 4.900 4.640 0.017 0.000 0.247 150 D C -1.774 174.446 176.300 -0.133 0.000 1.268 150 D CA 0.103 54.082 54.000 -0.034 0.000 0.842 150 D CB 0.078 40.847 40.800 -0.052 0.000 1.399 150 D HN 0.394 nan 8.370 nan 0.000 0.530 151 Y N 2.196 122.523 120.300 0.045 0.000 2.327 151 Y HA 0.420 4.980 4.550 0.017 0.000 0.336 151 Y C -1.408 174.523 175.900 0.052 0.000 1.035 151 Y CA -1.331 56.805 58.100 0.059 0.000 1.165 151 Y CB 1.082 39.585 38.460 0.072 0.000 1.181 151 Y HN 0.141 nan 8.280 nan 0.000 0.494 152 P HA 0.180 nan 4.420 nan 0.000 0.286 152 P C -0.492 176.900 177.300 0.153 0.000 1.261 152 P CA -0.385 62.784 63.100 0.115 0.000 0.821 152 P CB 1.808 33.544 31.700 0.059 0.000 1.013 153 D N 0.056 120.516 120.400 0.101 0.000 2.194 153 D HA -0.019 4.631 4.640 0.017 0.000 0.204 153 D C 0.272 176.651 176.300 0.131 0.000 0.964 153 D CA 1.195 55.243 54.000 0.079 0.000 0.846 153 D CB 0.404 41.227 40.800 0.038 0.000 0.962 153 D HN 0.526 nan 8.370 nan 0.000 0.490 154 E N 0.536 120.770 120.200 0.055 0.000 2.204 154 E HA 0.256 4.616 4.350 0.017 0.000 0.276 154 E C -0.426 176.018 176.600 -0.260 0.000 0.974 154 E CA -1.013 55.284 56.400 -0.171 0.000 0.815 154 E CB 2.316 31.877 29.700 -0.232 0.000 1.119 154 E HN -0.080 nan 8.360 nan 0.000 0.393 155 L N 3.237 124.120 121.223 -0.567 0.000 2.540 155 L HA -0.072 4.279 4.340 0.017 0.000 0.276 155 L C -0.311 176.270 176.870 -0.482 0.000 1.212 155 L CA 0.823 55.101 54.840 -0.936 0.000 0.893 155 L CB 0.217 41.755 42.059 -0.869 0.000 1.138 155 L HN 0.406 nan 8.230 nan 0.000 0.491 156 Q N 4.015 123.521 119.800 -0.490 0.000 2.248 156 Q HA 0.479 4.829 4.340 0.017 0.000 0.263 156 Q C -1.050 174.713 176.000 -0.396 0.000 1.007 156 Q CA -0.451 55.145 55.803 -0.345 0.000 0.877 156 Q CB 2.011 30.604 28.738 -0.242 0.000 1.315 156 Q HN 0.712 nan 8.270 nan 0.000 0.454 157 c N 1.481 119.765 118.600 -0.527 0.000 2.712 157 c HA 0.759 5.340 4.570 0.017 0.000 0.308 157 c C -1.063 172.663 174.090 -0.606 0.000 1.201 157 c CA -0.610 55.344 56.329 -0.624 0.000 1.554 157 c CB 1.718 43.665 42.510 -0.939 0.000 2.117 157 c HN 0.761 nan 8.230 nan 0.000 0.480 158 L N 2.943 124.015 121.223 -0.253 0.000 2.493 158 L HA 0.556 4.906 4.340 0.017 0.000 0.265 158 L C -1.392 175.542 176.870 0.108 0.000 0.954 158 L CA 0.190 55.029 54.840 -0.001 0.000 0.844 158 L CB 1.734 43.818 42.059 0.041 0.000 1.302 158 L HN 0.614 nan 8.230 nan 0.000 0.405 159 D N 4.926 125.468 120.400 0.238 0.000 2.317 159 D HA 0.685 5.336 4.640 0.017 0.000 0.234 159 D C -0.673 175.755 176.300 0.214 0.000 1.112 159 D CA 0.123 54.238 54.000 0.192 0.000 0.840 159 D CB 1.975 42.896 40.800 0.202 0.000 1.078 159 D HN 0.748 nan 8.370 nan 0.000 0.486 160 A N 3.813 126.679 122.820 0.078 0.000 2.572 160 A HA 0.722 5.052 4.320 0.017 0.000 0.295 160 A C -2.874 174.601 177.584 -0.183 0.000 1.072 160 A CA -1.313 50.672 52.037 -0.087 0.000 0.691 160 A CB 2.582 21.484 19.000 -0.163 0.000 1.291 160 A HN 0.251 nan 8.150 nan 0.000 0.404 161 P HA 0.450 nan 4.420 nan 0.000 0.290 161 P C -0.481 176.716 177.300 -0.171 0.000 1.283 161 P CA -0.405 62.586 63.100 -0.182 0.000 0.869 161 P CB 1.494 33.100 31.700 -0.156 0.000 1.100 162 V N 3.507 123.381 119.914 -0.066 0.000 2.599 162 V HA -0.021 4.110 4.120 0.017 0.000 0.300 162 V C 0.988 177.079 176.094 -0.005 0.000 1.034 162 V CA 0.424 62.736 62.300 0.019 0.000 1.115 162 V CB -0.504 31.365 31.823 0.078 0.000 0.934 162 V HN 0.347 nan 8.190 nan 0.000 0.485 163 L N 4.454 125.686 121.223 0.015 0.000 2.375 163 L HA 0.461 4.811 4.340 0.017 0.000 0.268 163 L C 0.838 177.736 176.870 0.047 0.000 1.058 163 L CA -0.322 54.523 54.840 0.009 0.000 0.803 163 L CB 1.709 43.763 42.059 -0.008 0.000 1.212 163 L HN 0.811 nan 8.230 nan 0.000 0.451 164 S N 0.116 115.834 115.700 0.030 0.000 2.584 164 S HA -0.021 4.459 4.470 0.017 0.000 0.270 164 S C 0.699 175.331 174.600 0.053 0.000 1.346 164 S CA -0.282 57.939 58.200 0.035 0.000 1.018 164 S CB 1.102 64.315 63.200 0.022 0.000 0.899 164 S HN 0.762 nan 8.310 nan 0.000 0.542 165 Q N 1.729 121.562 119.800 0.054 0.000 2.135 165 Q HA -0.143 4.208 4.340 0.017 0.000 0.204 165 Q C 2.244 178.279 176.000 0.059 0.000 0.981 165 Q CA 1.647 57.490 55.803 0.066 0.000 0.856 165 Q CB -0.768 28.003 28.738 0.056 0.000 0.902 165 Q HN 0.974 nan 8.270 nan 0.000 0.425 166 A N 0.859 123.705 122.820 0.042 0.000 1.908 166 A HA -0.227 4.104 4.320 0.017 0.000 0.218 166 A C 1.928 179.535 177.584 0.037 0.000 1.181 166 A CA 1.783 53.842 52.037 0.036 0.000 0.627 166 A CB -0.367 18.648 19.000 0.025 0.000 0.818 166 A HN 0.346 nan 8.150 nan 0.000 0.445 167 K N -1.237 119.184 120.400 0.034 0.000 2.103 167 K HA -0.098 4.233 4.320 0.017 0.000 0.204 167 K C 2.135 178.760 176.600 0.041 0.000 1.052 167 K CA 1.084 57.387 56.287 0.027 0.000 0.945 167 K CB -0.498 32.012 32.500 0.018 0.000 0.722 167 K HN 0.556 nan 8.250 nan 0.000 0.443 168 c N 1.991 120.634 118.600 0.071 0.000 2.432 168 c HA -0.109 4.471 4.570 0.017 0.000 0.277 168 c C 2.470 176.653 174.090 0.155 0.000 1.249 168 c CA 1.064 57.466 56.329 0.121 0.000 1.725 168 c CB -0.590 41.991 42.510 0.119 0.000 2.028 168 c HN 0.427 nan 8.230 nan 0.000 0.477 169 E N 0.684 120.953 120.200 0.115 0.000 2.077 169 E HA -0.144 4.217 4.350 0.017 0.000 0.193 169 E C 2.381 179.033 176.600 0.085 0.000 0.989 169 E CA 1.502 57.970 56.400 0.113 0.000 0.800 169 E CB -0.738 29.011 29.700 0.081 0.000 0.746 169 E HN 0.755 nan 8.360 nan 0.000 0.452 170 A N 1.078 123.925 122.820 0.045 0.000 1.972 170 A HA -0.118 4.212 4.320 0.017 0.000 0.219 170 A C 2.458 180.021 177.584 -0.035 0.000 1.169 170 A CA 1.577 53.621 52.037 0.011 0.000 0.635 170 A CB -0.334 18.667 19.000 0.001 0.000 0.810 170 A HN 0.144 nan 8.150 nan 0.000 0.446 171 S N -1.941 113.714 115.700 -0.074 0.000 2.406 171 S HA -0.005 4.475 4.470 0.017 0.000 0.228 171 S C -0.070 174.256 174.600 -0.456 0.000 1.020 171 S CA 0.815 58.833 58.200 -0.305 0.000 0.965 171 S CB -0.244 62.729 63.200 -0.379 0.000 0.798 171 S HN 0.626 nan 8.310 nan 0.000 0.488 172 Y N 0.628 120.958 120.300 0.051 0.000 2.490 172 Y HA 0.373 4.933 4.550 0.017 0.000 0.346 172 Y C -2.968 172.994 175.900 0.104 0.000 1.023 172 Y CA -2.968 55.195 58.100 0.106 0.000 1.142 172 Y CB 0.204 38.757 38.460 0.156 0.000 1.126 172 Y HN 0.013 nan 8.280 nan 0.000 0.647 173 P HA 0.087 nan 4.420 nan 0.000 0.263 173 P C 1.087 178.460 177.300 0.122 0.000 1.195 173 P CA 1.601 64.772 63.100 0.118 0.000 0.762 173 P CB 0.761 32.503 31.700 0.070 0.000 0.799 174 G N 3.263 112.127 108.800 0.107 0.000 2.184 174 G HA2 -0.337 3.633 3.960 0.017 0.000 0.264 174 G HA3 -0.337 3.633 3.960 0.017 0.000 0.264 174 G C 0.858 175.814 174.900 0.093 0.000 0.975 174 G CA 0.321 45.471 45.100 0.083 0.000 0.642 174 G HN 0.554 nan 8.290 nan 0.000 0.536 175 K N -0.504 119.989 120.400 0.155 0.000 2.355 175 K HA 0.335 4.666 4.320 0.017 0.000 0.198 175 K C 0.482 177.216 176.600 0.222 0.000 1.039 175 K CA -0.204 56.181 56.287 0.163 0.000 1.075 175 K CB 0.733 33.383 32.500 0.250 0.000 0.870 175 K HN 0.303 nan 8.250 nan 0.000 0.540 176 I N 3.123 123.817 120.570 0.208 0.000 2.312 176 I HA 0.044 4.224 4.170 0.017 0.000 0.291 176 I C 0.978 177.177 176.117 0.135 0.000 1.031 176 I CA -0.099 61.317 61.300 0.192 0.000 1.293 176 I CB 0.450 38.548 38.000 0.165 0.000 1.403 176 I HN 0.093 nan 8.210 nan 0.000 0.484 177 T N 1.829 116.463 114.554 0.133 0.000 2.824 177 T HA 0.180 4.540 4.350 0.017 0.000 0.277 177 T C 1.328 176.085 174.700 0.095 0.000 0.975 177 T CA -0.142 62.013 62.100 0.091 0.000 0.966 177 T CB 0.985 69.894 68.868 0.069 0.000 1.054 177 T HN 0.594 nan 8.240 nan 0.000 0.533 178 S N 0.221 115.958 115.700 0.062 0.000 2.507 178 S HA -0.057 4.423 4.470 0.017 0.000 0.235 178 S C 1.109 175.748 174.600 0.065 0.000 0.988 178 S CA 0.222 58.453 58.200 0.052 0.000 0.944 178 S CB -0.595 62.615 63.200 0.016 0.000 0.762 178 S HN 0.719 nan 8.310 nan 0.000 0.526 179 N N 0.712 119.471 118.700 0.099 0.000 2.235 179 N HA 0.352 5.102 4.740 0.017 0.000 0.209 179 N C -0.418 175.247 175.510 0.259 0.000 1.122 179 N CA 0.237 53.383 53.050 0.159 0.000 0.845 179 N CB 0.269 38.872 38.487 0.194 0.000 1.004 179 N HN 0.517 nan 8.380 nan 0.000 0.499 180 M N 0.552 120.299 119.600 0.245 0.000 2.535 180 M HA 0.464 4.955 4.480 0.017 0.000 0.314 180 M C -1.126 175.389 176.300 0.358 0.000 1.153 180 M CA -0.997 54.471 55.300 0.279 0.000 0.924 180 M CB 2.222 34.941 32.600 0.199 0.000 1.710 180 M HN -0.059 nan 8.290 nan 0.000 0.451 181 F N -0.445 119.554 119.950 0.082 0.000 2.645 181 F HA 0.808 5.366 4.527 0.052 0.000 0.310 181 F C -1.710 174.146 175.800 0.094 0.000 1.102 181 F CA -1.655 56.387 58.000 0.070 0.000 0.952 181 F CB 0.691 39.728 39.000 0.062 0.000 1.326 181 F HN 0.495 nan 8.300 nan 0.000 0.456 182 c N 1.608 120.229 118.600 0.033 0.000 2.376 182 c HA 0.862 5.442 4.570 0.017 0.000 0.335 182 c C -0.400 173.640 174.090 -0.084 0.000 1.229 182 c CA -0.738 55.563 56.329 -0.046 0.000 1.867 182 c CB 1.191 43.715 42.510 0.022 0.000 2.319 182 c HN 0.680 nan 8.230 nan 0.000 0.515 183 V N 3.422 123.264 119.914 -0.119 0.000 2.439 183 V HA 0.336 4.466 4.120 0.017 0.000 0.277 183 V C -0.969 175.020 176.094 -0.176 0.000 1.008 183 V CA -0.195 61.958 62.300 -0.244 0.000 0.846 183 V CB 0.236 31.707 31.823 -0.585 0.000 1.031 183 V HN 0.719 nan 8.190 nan 0.000 0.441 184 F N 3.839 123.802 119.950 0.021 0.000 2.415 184 F HA 0.467 5.009 4.527 0.025 0.000 0.348 184 F C 1.279 177.082 175.800 0.006 0.000 1.119 184 F CA -0.644 57.364 58.000 0.013 0.000 1.069 184 F CB 1.481 40.488 39.000 0.012 0.000 1.124 184 F HN 0.283 nan 8.300 nan 0.000 0.472 185 L N 1.817 123.119 121.223 0.131 0.000 2.275 185 L HA -0.095 4.255 4.340 0.017 0.000 0.215 185 L C 1.806 178.723 176.870 0.078 0.000 1.119 185 L CA 0.871 55.753 54.840 0.070 0.000 0.790 185 L CB -0.253 41.827 42.059 0.035 0.000 0.919 185 L HN 0.625 nan 8.230 nan 0.000 0.443 186 E N 0.776 121.045 120.200 0.116 0.000 2.516 186 E HA 0.062 4.423 4.350 0.017 0.000 0.199 186 E C 0.931 177.568 176.600 0.061 0.000 1.069 186 E CA 0.576 57.017 56.400 0.070 0.000 0.876 186 E CB -0.123 29.607 29.700 0.050 0.000 0.843 186 E HN 0.419 nan 8.360 nan 0.000 0.530 187 G N 2.433 111.297 108.800 0.106 0.000 3.138 187 G HA2 -0.300 3.671 3.960 0.017 0.000 0.685 187 G HA3 -0.300 3.671 3.960 0.017 0.000 0.685 187 G C -0.666 174.264 174.900 0.050 0.000 0.995 187 G CA 0.093 45.245 45.100 0.088 0.000 0.849 187 G HN 0.185 nan 8.290 nan 0.000 0.537 188 K N 0.626 121.043 120.400 0.029 0.000 6.706 188 K HA -0.067 4.263 4.320 0.017 0.000 0.669 188 K C -0.247 176.477 176.600 0.207 0.000 2.465 188 K CA 1.646 57.981 56.287 0.081 0.000 1.801 188 K CB -0.048 32.455 32.500 0.006 0.000 1.883 188 K HN 1.065 nan 8.250 nan 0.000 0.285 189 D N -0.343 120.143 120.400 0.143 0.000 2.755 189 D HA 0.224 4.875 4.640 0.017 0.000 0.277 189 D C -1.146 175.215 176.300 0.101 0.000 1.261 189 D CA 0.043 54.126 54.000 0.140 0.000 0.759 189 D CB 1.326 42.191 40.800 0.109 0.000 1.279 189 D HN 0.372 nan 8.370 nan 0.000 0.420 190 S N -0.384 115.386 115.700 0.116 0.000 2.652 190 S HA 0.751 5.232 4.470 0.017 0.000 0.270 190 S C 0.058 174.690 174.600 0.053 0.000 1.243 190 S CA -0.471 57.783 58.200 0.090 0.000 0.999 190 S CB 1.466 64.750 63.200 0.140 0.000 0.973 190 S HN 0.646 nan 8.310 nan 0.000 0.544 191 c N 0.314 118.950 118.600 0.060 0.000 3.340 191 c HA 0.553 5.133 4.570 0.017 0.000 0.333 191 c C -1.125 173.037 174.090 0.119 0.000 1.464 191 c CA -0.521 55.845 56.329 0.062 0.000 1.337 191 c CB 1.214 43.735 42.510 0.018 0.000 1.740 191 c HN 1.020 nan 8.230 nan 0.000 0.450 192 Q N 0.710 120.599 119.800 0.149 0.000 2.283 192 Q HA 0.408 4.758 4.340 0.017 0.000 0.301 192 Q C 0.981 177.192 176.000 0.352 0.000 1.063 192 Q CA 2.145 58.093 55.803 0.241 0.000 0.952 192 Q CB 0.164 29.065 28.738 0.271 0.000 1.166 192 Q HN 1.430 nan 8.270 nan 0.000 0.381 193 G N 2.593 111.603 108.800 0.350 0.000 2.232 193 G HA2 -0.233 3.737 3.960 0.017 0.000 0.226 193 G HA3 -0.233 3.737 3.960 0.017 0.000 0.226 193 G C 0.532 175.672 174.900 0.399 0.000 0.996 193 G CA 0.155 45.513 45.100 0.429 0.000 0.626 193 G HN 0.626 nan 8.290 nan 0.000 0.509 194 D N 1.185 121.747 120.400 0.271 0.000 2.305 194 D HA 0.371 5.021 4.640 0.017 0.000 0.206 194 D C 1.847 178.254 176.300 0.177 0.000 0.974 194 D CA 0.902 55.029 54.000 0.212 0.000 0.871 194 D CB -0.114 40.774 40.800 0.146 0.000 0.947 194 D HN 0.868 nan 8.370 nan 0.000 0.516 195 A N 0.060 122.988 122.820 0.180 0.000 2.561 195 A HA 0.353 4.684 4.320 0.017 0.000 0.234 195 A C 1.633 179.245 177.584 0.047 0.000 1.055 195 A CA 1.093 53.222 52.037 0.153 0.000 0.756 195 A CB -0.059 19.113 19.000 0.287 0.000 0.986 195 A HN 0.392 nan 8.150 nan 0.000 0.505 196 G N 1.209 110.029 108.800 0.035 0.000 2.268 196 G HA2 -0.026 3.945 3.960 0.017 0.000 0.240 196 G HA3 -0.026 3.945 3.960 0.017 0.000 0.240 196 G C 1.079 176.028 174.900 0.082 0.000 1.010 196 G CA 0.600 45.706 45.100 0.010 0.000 0.618 196 G HN 2.037 nan 8.290 nan 0.000 0.516 197 G N 0.878 109.748 108.800 0.118 0.000 2.621 197 G HA2 0.608 4.578 3.960 0.017 0.000 0.271 197 G HA3 0.608 4.578 3.960 0.017 0.000 0.271 197 G C -2.186 172.813 174.900 0.165 0.000 1.236 197 G CA -0.277 44.910 45.100 0.145 0.000 0.958 197 G HN 0.364 nan 8.290 nan 0.000 0.512 198 P HA 0.343 nan 4.420 nan 0.000 0.286 198 P C -0.826 176.550 177.300 0.126 0.000 1.261 198 P CA -0.450 62.757 63.100 0.178 0.000 0.821 198 P CB 1.942 33.819 31.700 0.296 0.000 1.013 199 V N 3.799 123.762 119.914 0.081 0.000 2.326 199 V HA 0.217 4.347 4.120 0.017 0.000 0.281 199 V C 0.245 176.351 176.094 0.020 0.000 1.015 199 V CA -0.644 61.653 62.300 -0.005 0.000 0.823 199 V CB 1.666 33.408 31.823 -0.134 0.000 1.009 199 V HN 0.262 nan 8.190 nan 0.000 0.436 200 V N 4.045 123.964 119.914 0.009 0.000 2.398 200 V HA 0.462 4.592 4.120 0.017 0.000 0.286 200 V C -0.185 175.902 176.094 -0.012 0.000 1.026 200 V CA -0.322 61.960 62.300 -0.030 0.000 0.868 200 V CB 1.703 33.476 31.823 -0.084 0.000 0.982 200 V HN 0.961 nan 8.190 nan 0.000 0.443 201 c N 4.608 123.194 118.600 -0.023 0.000 2.346 201 c HA 0.466 5.047 4.570 0.017 0.000 0.326 201 c C 0.516 174.589 174.090 -0.029 0.000 1.224 201 c CA -1.158 55.159 56.329 -0.019 0.000 1.408 201 c CB 0.373 42.870 42.510 -0.022 0.000 2.089 201 c HN 0.974 nan 8.230 nan 0.000 0.456 202 N N 1.946 120.635 118.700 -0.018 0.000 2.714 202 N HA -0.188 4.562 4.740 0.017 0.000 0.252 202 N C 1.029 176.523 175.510 -0.027 0.000 1.014 202 N CA 1.841 54.879 53.050 -0.020 0.000 0.735 202 N CB -1.140 37.331 38.487 -0.027 0.000 0.924 202 N HN 1.633 nan 8.380 nan 0.000 0.540 203 G N -1.468 107.314 108.800 -0.031 0.000 2.148 203 G HA2 -0.334 3.636 3.960 0.017 0.000 0.254 203 G HA3 -0.334 3.636 3.960 0.017 0.000 0.254 203 G C 0.014 174.868 174.900 -0.077 0.000 0.981 203 G CA 0.950 46.022 45.100 -0.046 0.000 0.670 203 G HN 0.602 nan 8.290 nan 0.000 0.528 210 Q N 2.227 122.067 119.800 0.067 0.000 2.349 210 Q HA 0.468 4.819 4.340 0.017 0.000 0.209 210 Q C 0.640 176.803 176.000 0.273 0.000 0.920 210 Q CA 0.908 56.771 55.803 0.101 0.000 0.901 210 Q CB 1.395 30.151 28.738 0.029 0.000 1.021 210 Q HN 0.746 nan 8.270 nan 0.000 0.519 211 G N -0.148 108.843 108.800 0.320 0.000 2.612 211 G HA2 0.523 4.493 3.960 0.017 0.000 0.298 211 G HA3 0.523 4.493 3.960 0.017 0.000 0.298 211 G C -1.388 173.679 174.900 0.279 0.000 1.336 211 G CA -0.357 44.995 45.100 0.420 0.000 0.953 211 G HN -0.070 nan 8.290 nan 0.000 0.482 212 V N 1.272 121.369 119.914 0.305 0.000 2.417 212 V HA 0.308 4.439 4.120 0.017 0.000 0.291 212 V C 0.419 176.682 176.094 0.283 0.000 1.024 212 V CA -0.741 61.704 62.300 0.242 0.000 0.861 212 V CB 1.542 33.471 31.823 0.178 0.000 0.985 212 V HN 0.605 nan 8.190 nan 0.000 0.436 213 V N 4.309 124.388 119.914 0.275 0.000 2.557 213 V HA 0.096 4.226 4.120 0.017 0.000 0.301 213 V C 1.028 177.161 176.094 0.064 0.000 1.026 213 V CA 1.261 63.651 62.300 0.150 0.000 1.137 213 V CB 0.810 32.737 31.823 0.173 0.000 0.917 213 V HN 1.086 nan 8.190 nan 0.000 0.484 214 S N 4.767 120.404 115.700 -0.105 0.000 3.414 214 S HA 0.393 4.874 4.470 0.017 0.000 0.193 214 S C -0.199 174.502 174.600 0.169 0.000 0.825 214 S CA -0.018 58.275 58.200 0.155 0.000 0.837 214 S CB 0.594 63.894 63.200 0.166 0.000 0.940 214 S HN 0.877 nan 8.310 nan 0.000 0.639 215 W N 0.357 121.514 121.300 -0.239 0.000 2.988 215 W HA 0.674 5.339 4.660 0.008 0.000 0.355 215 W C -0.493 175.870 176.519 -0.260 0.000 1.233 215 W CA -0.510 56.697 57.345 -0.229 0.000 1.176 215 W CB 0.420 29.745 29.460 -0.225 0.000 1.477 215 W HN 0.656 nan 8.180 nan 0.000 0.582 216 G N 0.319 109.151 108.800 0.053 0.000 2.495 216 G HA2 0.312 4.282 3.960 0.017 0.000 0.294 216 G HA3 0.312 4.282 3.960 0.017 0.000 0.294 216 G C -2.097 172.962 174.900 0.266 0.000 1.397 216 G CA -0.655 44.387 45.100 -0.096 0.000 0.790 216 G HN 0.540 nan 8.290 nan 0.000 0.486 220 c N 0.700 119.336 118.600 0.059 0.000 3.471 220 c HA 0.805 5.385 4.570 0.017 0.000 0.191 220 c C -0.264 173.853 174.090 0.046 0.000 1.480 220 c CA -0.564 55.794 56.329 0.049 0.000 1.281 220 c CB -1.165 41.367 42.510 0.038 0.000 1.898 220 c HN 0.669 nan 8.230 nan 0.000 0.533 221 Q N 0.008 119.833 119.800 0.042 0.000 2.938 221 Q HA 0.107 4.457 4.340 0.017 0.000 0.230 221 Q C -1.234 174.778 176.000 0.020 0.000 1.008 221 Q CA -0.621 55.198 55.803 0.027 0.000 0.925 221 Q CB 1.052 29.804 28.738 0.024 0.000 2.116 221 Q HN 0.528 nan 8.270 nan 0.000 0.515 222 K N 1.786 122.193 120.400 0.011 0.000 2.511 222 K HA -0.037 4.294 4.320 0.017 0.000 0.280 222 K C 0.078 176.665 176.600 -0.022 0.000 1.008 222 K CA 0.725 57.014 56.287 0.005 0.000 1.050 222 K CB 0.169 32.670 32.500 0.001 0.000 0.889 222 K HN 0.663 nan 8.250 nan 0.000 0.484 223 N N 2.350 121.034 118.700 -0.027 0.000 2.800 223 N HA -0.151 4.600 4.740 0.017 0.000 0.250 223 N C -1.299 174.111 175.510 -0.168 0.000 1.078 223 N CA 1.014 54.018 53.050 -0.077 0.000 0.804 223 N CB -0.381 38.059 38.487 -0.078 0.000 1.135 223 N HN 0.591 nan 8.380 nan 0.000 0.565 224 K N -0.114 120.217 120.400 -0.115 0.000 3.029 224 K HA 0.286 4.617 4.320 0.017 0.000 0.169 224 K C -2.520 174.101 176.600 0.036 0.000 1.090 224 K CA -1.014 55.184 56.287 -0.149 0.000 0.883 224 K CB 2.031 34.485 32.500 -0.076 0.000 1.080 224 K HN 0.129 nan 8.250 nan 0.000 0.613 225 P HA 0.034 nan 4.420 nan 0.000 0.272 225 P C 0.486 177.826 177.300 0.067 0.000 1.230 225 P CA -0.038 63.110 63.100 0.080 0.000 0.788 225 P CB 0.823 32.553 31.700 0.048 0.000 0.949 226 G N 0.625 109.425 108.800 -0.001 0.000 2.491 226 G HA2 0.337 4.308 3.960 0.017 0.000 0.238 226 G HA3 0.337 4.308 3.960 0.017 0.000 0.238 226 G C -0.375 174.246 174.900 -0.465 0.000 1.277 226 G CA -0.342 44.600 45.100 -0.263 0.000 0.851 226 G HN 0.359 nan 8.290 nan 0.000 0.573 227 V N 1.885 121.221 119.914 -0.963 0.000 2.483 227 V HA 0.510 4.640 4.120 0.017 0.000 0.295 227 V C -0.847 174.623 176.094 -1.041 0.000 1.035 227 V CA -0.560 61.142 62.300 -0.997 0.000 0.896 227 V CB 1.053 31.892 31.823 -1.640 0.000 0.986 227 V HN 0.632 nan 8.190 nan 0.000 0.447 228 Y N 0.496 120.518 120.300 -0.462 0.000 2.477 228 Y HA 0.477 5.031 4.550 0.008 0.000 0.347 228 Y C 0.607 176.484 175.900 -0.038 0.000 0.981 228 Y CA -0.849 57.052 58.100 -0.332 0.000 1.033 228 Y CB 2.036 40.074 38.460 -0.703 0.000 1.245 228 Y HN 0.548 nan 8.280 nan 0.000 0.455 229 T N 2.947 117.660 114.554 0.265 0.000 2.851 229 T HA 0.143 4.504 4.350 0.017 0.000 0.298 229 T C -0.083 174.937 174.700 0.534 0.000 0.977 229 T CA -0.662 61.648 62.100 0.350 0.000 1.126 229 T CB 0.140 69.146 68.868 0.229 0.000 0.916 229 T HN 0.335 nan 8.240 nan 0.000 0.529 230 K N 3.351 124.074 120.400 0.540 0.000 2.167 230 K HA 0.135 4.466 4.320 0.017 0.000 0.275 230 K C 1.140 177.969 176.600 0.381 0.000 1.103 230 K CA -0.307 56.212 56.287 0.387 0.000 0.963 230 K CB 0.245 32.860 32.500 0.192 0.000 1.243 230 K HN 0.364 nan 8.250 nan 0.000 0.407 231 V N 2.526 122.652 119.914 0.354 0.000 2.380 231 V HA -0.308 3.822 4.120 0.017 0.000 0.251 231 V C 1.816 178.090 176.094 0.300 0.000 1.063 231 V CA 1.673 64.182 62.300 0.349 0.000 1.055 231 V CB -0.734 31.241 31.823 0.253 0.000 0.657 231 V HN 0.720 nan 8.190 nan 0.000 0.455 232 Y N 2.062 122.409 120.300 0.079 0.000 2.315 232 Y HA -0.227 4.292 4.550 -0.052 0.000 0.288 232 Y C 2.181 178.068 175.900 -0.022 0.000 1.154 232 Y CA 1.748 59.854 58.100 0.011 0.000 1.229 232 Y CB -0.402 38.023 38.460 -0.059 0.000 0.980 232 Y HN 0.330 nan 8.280 nan 0.000 0.540 233 N N -1.011 117.589 118.700 -0.165 0.000 2.550 233 N HA -0.118 4.632 4.740 0.017 0.000 0.186 233 N C 0.023 175.135 175.510 -0.663 0.000 1.110 233 N CA 1.007 53.775 53.050 -0.471 0.000 0.912 233 N CB -0.302 37.882 38.487 -0.505 0.000 0.968 233 N HN 0.481 nan 8.380 nan 0.000 0.448 234 Y N -1.601 118.698 120.300 -0.001 0.000 2.641 234 Y HA 0.277 4.852 4.550 0.042 0.000 0.248 234 Y C 1.643 177.636 175.900 0.155 0.000 1.170 234 Y CA -0.297 57.891 58.100 0.148 0.000 1.201 234 Y CB 0.250 38.863 38.460 0.256 0.000 1.232 234 Y HN -0.199 nan 8.280 nan 0.000 0.537 235 V N 0.634 120.594 119.914 0.076 0.000 2.343 235 V HA -0.316 3.814 4.120 0.017 0.000 0.247 235 V C 2.468 178.583 176.094 0.034 0.000 1.051 235 V CA 2.278 64.606 62.300 0.045 0.000 1.036 235 V CB -0.227 31.574 31.823 -0.036 0.000 0.654 235 V HN 0.365 nan 8.190 nan 0.000 0.451 236 K N -1.151 119.263 120.400 0.023 0.000 2.057 236 K HA -0.252 4.079 4.320 0.017 0.000 0.206 236 K C 2.053 178.700 176.600 0.079 0.000 1.050 236 K CA 1.828 58.129 56.287 0.023 0.000 0.935 236 K CB -0.302 32.206 32.500 0.012 0.000 0.715 236 K HN 0.539 nan 8.250 nan 0.000 0.439 237 W N 1.818 123.131 121.300 0.021 0.000 2.335 237 W HA -0.166 4.504 4.660 0.018 0.000 0.311 237 W C 1.512 178.025 176.519 -0.009 0.000 1.213 237 W CA 1.632 59.007 57.345 0.049 0.000 1.274 237 W CB -0.266 29.316 29.460 0.203 0.000 1.148 237 W HN 0.012 nan 8.180 nan 0.000 0.498 238 I N 0.795 121.310 120.570 -0.092 0.000 2.179 238 I HA -0.357 3.823 4.170 0.017 0.000 0.242 238 I C 2.464 178.321 176.117 -0.433 0.000 1.088 238 I CA 1.823 62.900 61.300 -0.371 0.000 1.357 238 I CB -0.667 37.279 38.000 -0.090 0.000 1.051 238 I HN -0.062 nan 8.210 nan 0.000 0.409 239 K N 0.650 120.899 120.400 -0.253 0.000 2.057 239 K HA -0.157 4.173 4.320 0.017 0.000 0.207 239 K C 1.835 178.272 176.600 -0.273 0.000 1.049 239 K CA 1.711 57.854 56.287 -0.240 0.000 0.931 239 K CB -0.370 32.050 32.500 -0.132 0.000 0.714 239 K HN 0.440 nan 8.250 nan 0.000 0.440 240 N N -0.118 118.434 118.700 -0.246 0.000 2.120 240 N HA -0.115 4.635 4.740 0.017 0.000 0.188 240 N C 1.642 176.963 175.510 -0.315 0.000 1.024 240 N CA 1.348 54.269 53.050 -0.216 0.000 0.852 240 N CB -0.009 38.396 38.487 -0.137 0.000 1.003 240 N HN 0.124 nan 8.380 nan 0.000 0.424 241 T N 1.452 115.690 114.554 -0.526 0.000 2.737 241 T HA -0.029 4.331 4.350 0.017 0.000 0.265 241 T C 1.995 176.338 174.700 -0.595 0.000 1.038 241 T CA 0.715 62.456 62.100 -0.598 0.000 1.144 241 T CB -0.170 68.115 68.868 -0.971 0.000 0.866 241 T HN 0.170 nan 8.240 nan 0.000 0.434 242 I N 1.357 121.431 120.570 -0.826 0.000 2.208 242 I HA -0.207 3.973 4.170 0.017 0.000 0.245 242 I C 2.885 178.803 176.117 -0.333 0.000 1.097 242 I CA 1.178 61.928 61.300 -0.916 0.000 1.363 242 I CB -0.437 36.975 38.000 -0.979 0.000 1.051 242 I HN 0.202 nan 8.210 nan 0.000 0.413 243 A N 0.548 123.217 122.820 -0.252 0.000 1.930 243 A HA -0.073 4.257 4.320 0.017 0.000 0.217 243 A C 2.448 179.991 177.584 -0.068 0.000 1.175 243 A CA 1.631 53.596 52.037 -0.120 0.000 0.627 243 A CB -0.670 18.264 19.000 -0.111 0.000 0.815 243 A HN 0.428 nan 8.150 nan 0.000 0.443 244 A N -0.818 121.949 122.820 -0.089 0.000 2.167 244 A HA 0.015 4.345 4.320 0.017 0.000 0.214 244 A C 1.204 178.801 177.584 0.022 0.000 1.151 244 A CA 0.861 52.876 52.037 -0.036 0.000 0.735 244 A CB -0.200 18.769 19.000 -0.053 0.000 0.802 244 A HN 0.499 nan 8.150 nan 0.000 0.467 245 N N 0.040 118.782 118.700 0.071 0.000 2.480 245 N HA 0.207 4.958 4.740 0.017 0.000 0.281 245 N C -0.752 174.908 175.510 0.249 0.000 1.381 245 N CA 0.093 53.258 53.050 0.191 0.000 0.903 245 N CB 0.906 39.607 38.487 0.356 0.000 1.274 245 N HN 0.181 nan 8.380 nan 0.000 0.505 246 S N 0.000 115.792 115.700 0.153 0.000 2.498 246 S HA 0.000 4.480 4.470 0.017 0.000 0.327 246 S CA 0.000 58.288 58.200 0.148 0.000 1.107 246 S CB 0.000 63.268 63.200 0.113 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517