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 3ap6_1_D DATA FIRST_RESID 8 DATA SEQUENCE LQNIIYNPVI PFVGTIPDQL DPGTLIVIRG HVPSDADRFQ VDLQNGSSVK DATA SEQUENCE PRADVAFHFN PRFKRAGCIV CNTLINEKWG REEITYDTPF KREKSFEIVI DATA SEQUENCE MVLKDKFQVA VNGKHTLLYG HRIGPEKIDT LGIYGKVNIH SIGFSFS 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.921 176.870 0.085 0.000 1.165 8 L CA 0.000 54.867 54.840 0.045 0.000 0.813 8 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 9 Q N -0.297 119.588 119.800 0.141 0.000 2.451 9 Q HA 0.477 4.814 4.340 -0.004 0.000 0.281 9 Q C -0.862 175.295 176.000 0.262 0.000 1.099 9 Q CA -0.948 54.967 55.803 0.186 0.000 0.806 9 Q CB 2.201 31.073 28.738 0.223 0.000 1.419 9 Q HN 0.616 nan 8.270 nan 0.000 0.427 10 N N 0.306 119.131 118.700 0.209 0.000 2.738 10 N HA -0.191 4.546 4.740 -0.004 0.000 0.249 10 N C -1.158 174.493 175.510 0.236 0.000 1.047 10 N CA 0.090 53.274 53.050 0.224 0.000 0.707 10 N CB -1.239 37.386 38.487 0.230 0.000 0.937 10 N HN 0.424 nan 8.380 nan 0.000 0.545 11 I N 0.828 121.444 120.570 0.077 0.000 2.519 11 I HA 0.212 4.380 4.170 -0.004 0.000 0.287 11 I C 0.623 176.613 176.117 -0.211 0.000 1.047 11 I CA -0.233 60.985 61.300 -0.138 0.000 1.381 11 I CB 0.619 38.427 38.000 -0.319 0.000 1.417 11 I HN 0.096 nan 8.210 nan 0.000 0.540 12 I N 6.471 126.852 120.570 -0.315 0.000 2.433 12 I HA 0.320 4.487 4.170 -0.004 0.000 0.292 12 I C -0.683 175.177 176.117 -0.427 0.000 1.001 12 I CA -0.679 60.464 61.300 -0.262 0.000 1.119 12 I CB 1.357 39.227 38.000 -0.216 0.000 1.289 12 I HN 0.377 nan 8.210 nan 0.000 0.438 13 Y N 3.568 123.837 120.300 -0.051 0.000 2.377 13 Y HA 0.293 4.840 4.550 -0.003 0.000 0.339 13 Y C 0.773 176.640 175.900 -0.054 0.000 1.011 13 Y CA -0.821 57.249 58.100 -0.049 0.000 1.093 13 Y CB 0.896 39.344 38.460 -0.021 0.000 1.201 13 Y HN 0.612 nan 8.280 nan 0.000 0.455 14 N N 1.327 120.084 118.700 0.095 0.000 2.699 14 N HA -0.178 4.559 4.740 -0.004 0.000 0.256 14 N C -2.808 172.710 175.510 0.013 0.000 0.993 14 N CA -0.224 52.856 53.050 0.050 0.000 0.759 14 N CB -0.740 37.788 38.487 0.068 0.000 0.906 14 N HN 0.341 nan 8.380 nan 0.000 0.541 15 P HA 0.095 nan 4.420 nan 0.000 0.271 15 P C 0.103 177.422 177.300 0.031 0.000 1.218 15 P CA -0.234 62.856 63.100 -0.016 0.000 0.780 15 P CB 0.888 32.460 31.700 -0.214 0.000 0.901 16 V N 3.946 123.913 119.914 0.087 0.000 2.585 16 V HA 0.002 4.120 4.120 -0.004 0.000 0.296 16 V C 0.929 177.076 176.094 0.088 0.000 1.035 16 V CA 0.104 62.447 62.300 0.071 0.000 1.084 16 V CB -0.177 31.690 31.823 0.073 0.000 0.953 16 V HN 0.366 nan 8.190 nan 0.000 0.483 17 I N 6.725 127.324 120.570 0.048 0.000 2.353 17 I HA 0.390 4.558 4.170 -0.004 0.000 0.293 17 I C -1.581 174.572 176.117 0.060 0.000 0.992 17 I CA -2.488 58.840 61.300 0.047 0.000 1.268 17 I CB 1.157 39.159 38.000 0.004 0.000 1.387 17 I HN 0.535 nan 8.210 nan 0.000 0.478 18 P HA 0.258 nan 4.420 nan 0.000 0.276 18 P C -1.031 176.286 177.300 0.029 0.000 1.230 18 P CA -0.188 62.942 63.100 0.050 0.000 0.776 18 P CB 0.852 32.657 31.700 0.175 0.000 0.888 19 F N 3.506 123.335 119.950 -0.202 0.000 2.436 19 F HA 0.476 5.001 4.527 -0.003 0.000 0.340 19 F C -1.094 174.580 175.800 -0.210 0.000 1.113 19 F CA -0.709 57.200 58.000 -0.151 0.000 1.022 19 F CB 1.409 40.337 39.000 -0.120 0.000 1.128 19 F HN 0.065 nan 8.300 nan 0.000 0.466 20 V N 5.357 124.708 119.914 -0.938 0.000 2.525 20 V HA 0.817 4.934 4.120 -0.004 0.000 0.299 20 V C -0.101 175.369 176.094 -1.040 0.000 1.034 20 V CA -0.491 61.353 62.300 -0.761 0.000 0.863 20 V CB 1.230 32.879 31.823 -0.291 0.000 0.999 20 V HN 1.071 nan 8.190 nan 0.000 0.423 21 G N 1.866 110.181 108.800 -0.807 0.000 2.659 21 G HA2 0.649 4.606 3.960 -0.004 0.000 0.296 21 G HA3 0.649 4.606 3.960 -0.004 0.000 0.296 21 G C -0.499 174.375 174.900 -0.043 0.000 1.369 21 G CA -0.573 44.293 45.100 -0.391 0.000 0.937 21 G HN 0.631 nan 8.290 nan 0.000 0.485 22 T N 0.338 114.895 114.554 0.005 0.000 2.901 22 T HA 0.409 4.756 4.350 -0.004 0.000 0.301 22 T C 0.605 175.342 174.700 0.063 0.000 1.012 22 T CA -0.193 61.925 62.100 0.030 0.000 1.135 22 T CB 1.129 70.000 68.868 0.005 0.000 0.936 22 T HN 0.330 nan 8.240 nan 0.000 0.539 23 I N 5.446 126.047 120.570 0.052 0.000 2.416 23 I HA 0.147 4.314 4.170 -0.004 0.000 0.288 23 I C -0.713 175.334 176.117 -0.116 0.000 1.051 23 I CA -2.182 59.104 61.300 -0.023 0.000 1.375 23 I CB 1.496 39.549 38.000 0.088 0.000 1.407 23 I HN 0.557 nan 8.210 nan 0.000 0.516 24 P HA -0.074 nan 4.420 nan 0.000 0.216 24 P C 0.104 177.217 177.300 -0.312 0.000 1.153 24 P CA 1.303 64.266 63.100 -0.227 0.000 0.848 24 P CB 0.316 31.875 31.700 -0.235 0.000 0.787 25 D N -1.694 118.391 120.400 -0.524 0.000 2.477 25 D HA 0.204 4.842 4.640 -0.004 0.000 0.234 25 D C -0.456 175.668 176.300 -0.293 0.000 1.048 25 D CA -0.827 52.792 54.000 -0.634 0.000 0.959 25 D CB 1.397 41.410 40.800 -1.311 0.000 1.408 25 D HN -0.202 nan 8.370 nan 0.000 0.496 26 Q N 0.775 120.473 119.800 -0.171 0.000 2.315 26 Q HA 0.109 4.446 4.340 -0.004 0.000 0.289 26 Q C -0.060 176.039 176.000 0.166 0.000 1.044 26 Q CA 0.228 56.034 55.803 0.004 0.000 0.920 26 Q CB 0.632 29.361 28.738 -0.015 0.000 1.214 26 Q HN 0.389 nan 8.270 nan 0.000 0.392 27 L N 4.616 125.974 121.223 0.225 0.000 2.376 27 L HA 0.076 4.414 4.340 -0.004 0.000 0.250 27 L C -0.141 176.840 176.870 0.184 0.000 1.335 27 L CA -0.287 54.728 54.840 0.291 0.000 1.214 27 L CB -0.429 41.795 42.059 0.275 0.000 1.395 27 L HN 0.441 nan 8.230 nan 0.000 0.424 28 D N 2.745 123.264 120.400 0.199 0.000 2.339 28 D HA 0.185 4.823 4.640 -0.004 0.000 0.245 28 D C -2.124 174.240 176.300 0.107 0.000 1.115 28 D CA -1.412 52.658 54.000 0.117 0.000 0.917 28 D CB 0.762 41.624 40.800 0.103 0.000 1.192 28 D HN 0.083 nan 8.370 nan 0.000 0.428 29 P HA 0.012 nan 4.420 nan 0.000 0.259 29 P C 0.794 178.132 177.300 0.063 0.000 1.163 29 P CA 0.994 64.124 63.100 0.050 0.000 0.760 29 P CB 0.274 31.993 31.700 0.030 0.000 0.762 30 G N 1.628 110.464 108.800 0.059 0.000 2.195 30 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.224 30 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.224 30 G C 0.310 175.244 174.900 0.057 0.000 0.990 30 G CA -0.123 45.010 45.100 0.056 0.000 0.639 30 G HN 0.572 nan 8.290 nan 0.000 0.514 31 T N 2.009 116.606 114.554 0.072 0.000 2.916 31 T HA 0.524 4.872 4.350 -0.004 0.000 0.303 31 T C 0.495 175.181 174.700 -0.024 0.000 1.025 31 T CA 0.321 62.423 62.100 0.005 0.000 1.142 31 T CB 1.134 70.027 68.868 0.041 0.000 0.947 31 T HN 0.327 nan 8.240 nan 0.000 0.544 32 L N 4.036 125.199 121.223 -0.100 0.000 2.329 32 L HA 0.601 4.939 4.340 -0.004 0.000 0.279 32 L C -0.300 176.478 176.870 -0.154 0.000 1.014 32 L CA -0.880 53.911 54.840 -0.081 0.000 0.814 32 L CB 1.498 43.517 42.059 -0.067 0.000 1.257 32 L HN 0.517 nan 8.230 nan 0.000 0.424 33 I N 3.403 123.882 120.570 -0.152 0.000 2.389 33 I HA 0.401 4.569 4.170 -0.004 0.000 0.288 33 I C -0.723 175.233 176.117 -0.268 0.000 0.999 33 I CA -0.746 60.361 61.300 -0.321 0.000 1.129 33 I CB 2.124 39.990 38.000 -0.223 0.000 1.288 33 I HN 0.179 nan 8.210 nan 0.000 0.444 34 V N 7.529 127.245 119.914 -0.330 0.000 2.444 34 V HA 0.508 4.626 4.120 -0.004 0.000 0.294 34 V C -0.182 175.792 176.094 -0.201 0.000 1.022 34 V CA -0.414 61.766 62.300 -0.200 0.000 0.850 34 V CB 1.825 33.559 31.823 -0.149 0.000 0.992 34 V HN 0.496 nan 8.190 nan 0.000 0.426 35 I N 5.275 125.783 120.570 -0.103 0.000 2.447 35 I HA 0.563 4.731 4.170 -0.004 0.000 0.287 35 I C -0.068 176.066 176.117 0.028 0.000 1.023 35 I CA -0.526 60.734 61.300 -0.066 0.000 1.083 35 I CB 1.859 39.849 38.000 -0.016 0.000 1.245 35 I HN 0.480 nan 8.210 nan 0.000 0.434 36 R N 4.019 124.455 120.500 -0.106 0.000 2.589 36 R HA 0.871 5.209 4.340 -0.004 0.000 0.293 36 R C -0.121 175.748 176.300 -0.717 0.000 0.963 36 R CA -0.736 55.205 56.100 -0.266 0.000 0.905 36 R CB 2.363 32.593 30.300 -0.118 0.000 1.144 36 R HN 0.845 nan 8.270 nan 0.000 0.459 37 G N 1.032 108.961 108.800 -1.453 0.000 2.489 37 G HA2 0.292 4.250 3.960 -0.004 0.000 0.305 37 G HA3 0.292 4.250 3.960 -0.004 0.000 0.305 37 G C -1.865 172.077 174.900 -1.597 0.000 1.311 37 G CA -0.621 43.371 45.100 -1.845 0.000 0.813 37 G HN 0.706 nan 8.290 nan 0.000 0.480 38 H N -1.940 116.601 119.070 -0.881 0.000 2.980 38 H HA 0.693 5.247 4.556 -0.003 0.000 0.367 38 H C -1.659 173.622 175.328 -0.078 0.000 1.206 38 H CA -0.884 54.975 56.048 -0.315 0.000 1.126 38 H CB 1.491 31.211 29.762 -0.069 0.000 1.838 38 H HN 0.481 nan 8.280 nan 0.000 0.552 39 V N 2.995 122.976 119.914 0.113 0.000 2.370 39 V HA 0.243 4.361 4.120 -0.004 0.000 0.279 39 V C -2.142 173.913 176.094 -0.065 0.000 1.029 39 V CA -1.646 60.633 62.300 -0.035 0.000 0.870 39 V CB 0.850 32.646 31.823 -0.045 0.000 0.984 39 V HN 0.611 nan 8.190 nan 0.000 0.451 40 P HA 0.060 nan 4.420 nan 0.000 0.268 40 P C 1.037 178.285 177.300 -0.086 0.000 1.208 40 P CA 0.050 63.107 63.100 -0.071 0.000 0.777 40 P CB 0.548 32.195 31.700 -0.090 0.000 0.875 41 S N 0.702 116.382 115.700 -0.034 0.000 2.419 41 S HA -0.202 4.265 4.470 -0.004 0.000 0.235 41 S C 1.060 175.629 174.600 -0.051 0.000 1.019 41 S CA 1.598 59.778 58.200 -0.034 0.000 0.982 41 S CB -0.942 62.255 63.200 -0.005 0.000 0.789 41 S HN 0.595 nan 8.310 nan 0.000 0.490 42 D N 1.594 121.964 120.400 -0.051 0.000 2.342 42 D HA 0.405 5.042 4.640 -0.004 0.000 0.221 42 D C 0.403 176.671 176.300 -0.054 0.000 1.101 42 D CA 0.038 54.015 54.000 -0.038 0.000 0.837 42 D CB -0.331 40.458 40.800 -0.018 0.000 0.938 42 D HN 0.518 nan 8.370 nan 0.000 0.508 43 A N 0.543 123.287 122.820 -0.126 0.000 2.488 43 A HA 0.185 4.503 4.320 -0.004 0.000 0.249 43 A C 0.703 178.264 177.584 -0.038 0.000 1.083 43 A CA -0.201 51.751 52.037 -0.142 0.000 0.768 43 A CB 0.482 19.265 19.000 -0.363 0.000 1.017 43 A HN 0.014 nan 8.150 nan 0.000 0.496 44 D N 0.684 121.129 120.400 0.074 0.000 2.324 44 D HA 0.111 4.749 4.640 -0.004 0.000 0.212 44 D C 0.669 177.131 176.300 0.271 0.000 0.984 44 D CA 1.012 55.106 54.000 0.157 0.000 0.885 44 D CB 0.272 41.119 40.800 0.077 0.000 0.996 44 D HN 0.813 nan 8.370 nan 0.000 0.505 45 R N -0.509 120.132 120.500 0.236 0.000 2.712 45 R HA 0.502 4.840 4.340 -0.004 0.000 0.272 45 R C -1.410 175.019 176.300 0.214 0.000 1.032 45 R CA -0.939 55.267 56.100 0.177 0.000 0.874 45 R CB 0.832 31.109 30.300 -0.039 0.000 1.256 45 R HN -0.043 nan 8.270 nan 0.000 0.468 46 F N -0.796 119.156 119.950 0.004 0.000 2.692 46 F HA 0.640 5.165 4.527 -0.003 0.000 0.320 46 F C -1.619 174.095 175.800 -0.143 0.000 1.123 46 F CA -1.007 56.968 58.000 -0.041 0.000 0.961 46 F CB 1.952 40.931 39.000 -0.036 0.000 1.383 46 F HN 0.773 nan 8.300 nan 0.000 0.483 47 Q N 1.104 120.981 119.800 0.127 0.000 2.377 47 Q HA 0.708 5.046 4.340 -0.004 0.000 0.279 47 Q C -2.398 173.705 176.000 0.173 0.000 1.049 47 Q CA -1.118 54.649 55.803 -0.060 0.000 0.825 47 Q CB 2.702 31.414 28.738 -0.044 0.000 1.401 47 Q HN 0.708 nan 8.270 nan 0.000 0.404 48 V N 2.289 122.244 119.914 0.067 0.000 2.384 48 V HA 0.383 4.500 4.120 -0.004 0.000 0.287 48 V C -1.122 174.981 176.094 0.014 0.000 1.020 48 V CA -0.476 61.875 62.300 0.085 0.000 0.850 48 V CB 1.535 33.392 31.823 0.058 0.000 0.987 48 V HN 0.745 nan 8.190 nan 0.000 0.436 49 D N 4.742 125.223 120.400 0.135 0.000 2.391 49 D HA 0.501 5.139 4.640 -0.004 0.000 0.245 49 D C -0.470 175.924 176.300 0.157 0.000 1.069 49 D CA -0.210 53.898 54.000 0.179 0.000 0.831 49 D CB 2.333 43.353 40.800 0.366 0.000 1.204 49 D HN 0.328 nan 8.370 nan 0.000 0.503 50 L N 2.515 123.822 121.223 0.139 0.000 2.255 50 L HA 0.345 4.683 4.340 -0.004 0.000 0.289 50 L C 0.411 177.396 176.870 0.191 0.000 1.046 50 L CA -0.466 54.483 54.840 0.182 0.000 0.816 50 L CB 0.592 42.777 42.059 0.209 0.000 1.197 50 L HN 0.104 nan 8.230 nan 0.000 0.427 51 Q N 2.021 121.920 119.800 0.165 0.000 2.297 51 Q HA 0.309 4.646 4.340 -0.004 0.000 0.268 51 Q C -0.506 175.557 176.000 0.105 0.000 1.045 51 Q CA -0.922 54.957 55.803 0.127 0.000 0.861 51 Q CB 2.329 31.136 28.738 0.116 0.000 1.344 51 Q HN 0.354 nan 8.270 nan 0.000 0.452 52 N N 0.906 119.650 118.700 0.075 0.000 2.645 52 N HA 0.311 5.049 4.740 -0.004 0.000 0.233 52 N C -0.182 175.348 175.510 0.034 0.000 1.058 52 N CA 1.123 54.205 53.050 0.053 0.000 0.942 52 N CB 0.015 38.527 38.487 0.042 0.000 1.210 52 N HN 0.815 nan 8.380 nan 0.000 0.512 53 G N 1.825 110.647 108.800 0.036 0.000 2.741 53 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.222 53 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.222 53 G C 0.050 174.965 174.900 0.025 0.000 1.364 53 G CA 0.061 45.175 45.100 0.022 0.000 0.866 53 G HN 1.082 nan 8.290 nan 0.000 0.555 54 S N -1.690 114.019 115.700 0.014 0.000 2.937 54 S HA 0.617 5.085 4.470 -0.004 0.000 0.252 54 S C 0.602 175.208 174.600 0.010 0.000 1.022 54 S CA 1.087 59.298 58.200 0.019 0.000 1.079 54 S CB 0.669 63.872 63.200 0.005 0.000 1.035 54 S HN 1.859 nan 8.310 nan 0.000 0.594 55 S N 0.666 116.365 115.700 -0.001 0.000 2.568 55 S HA 0.323 4.791 4.470 -0.004 0.000 0.282 55 S C 1.150 175.740 174.600 -0.016 0.000 1.338 55 S CA -0.256 57.938 58.200 -0.010 0.000 1.045 55 S CB 0.692 63.882 63.200 -0.017 0.000 0.873 55 S HN 0.298 nan 8.310 nan 0.000 0.516 56 V N 3.878 123.782 119.914 -0.017 0.000 2.627 56 V HA 0.341 4.458 4.120 -0.004 0.000 0.239 56 V C 0.857 176.931 176.094 -0.033 0.000 1.077 56 V CA 0.824 63.110 62.300 -0.022 0.000 1.103 56 V CB -0.183 31.634 31.823 -0.011 0.000 0.802 56 V HN 0.785 nan 8.190 nan 0.000 0.482 57 K N 2.006 122.390 120.400 -0.027 0.000 2.640 57 K HA 0.384 4.702 4.320 -0.004 0.000 0.245 57 K C -2.788 173.796 176.600 -0.027 0.000 0.962 57 K CA -1.392 54.876 56.287 -0.031 0.000 0.896 57 K CB 1.994 34.479 32.500 -0.024 0.000 1.147 57 K HN 0.217 nan 8.250 nan 0.000 0.445 58 P HA 0.130 nan 4.420 nan 0.000 0.272 58 P C -0.797 176.471 177.300 -0.054 0.000 1.223 58 P CA -0.429 62.644 63.100 -0.045 0.000 0.784 58 P CB 0.740 32.413 31.700 -0.044 0.000 0.923 59 R N 1.286 121.740 120.500 -0.077 0.000 2.389 59 R HA 0.429 4.767 4.340 -0.004 0.000 0.295 59 R C 0.018 176.260 176.300 -0.095 0.000 1.075 59 R CA -0.448 55.596 56.100 -0.093 0.000 1.005 59 R CB 0.245 30.465 30.300 -0.135 0.000 0.987 59 R HN 0.639 nan 8.270 nan 0.000 0.452 60 A N 4.414 127.193 122.820 -0.068 0.000 2.540 60 A HA 0.001 4.319 4.320 -0.004 0.000 0.239 60 A C -0.456 177.079 177.584 -0.081 0.000 1.061 60 A CA -0.077 51.930 52.037 -0.050 0.000 0.758 60 A CB 0.050 19.044 19.000 -0.010 0.000 0.991 60 A HN 0.806 nan 8.150 nan 0.000 0.502 61 D N 0.704 121.064 120.400 -0.068 0.000 2.506 61 D HA 0.249 4.887 4.640 -0.004 0.000 0.234 61 D C -0.189 176.089 176.300 -0.037 0.000 1.143 61 D CA 0.647 54.601 54.000 -0.077 0.000 0.871 61 D CB 0.595 41.378 40.800 -0.028 0.000 1.190 61 D HN 0.159 nan 8.370 nan 0.000 0.459 62 V N 2.684 122.559 119.914 -0.064 0.000 2.304 62 V HA 0.320 4.438 4.120 -0.004 0.000 0.278 62 V C 1.226 177.407 176.094 0.145 0.000 1.018 62 V CA -0.513 61.814 62.300 0.045 0.000 0.814 62 V CB 1.010 32.849 31.823 0.028 0.000 1.021 62 V HN 0.696 nan 8.190 nan 0.000 0.440 63 A N 4.623 127.571 122.820 0.213 0.000 1.908 63 A HA -0.040 4.277 4.320 -0.004 0.000 0.218 63 A C 0.699 178.574 177.584 0.485 0.000 1.181 63 A CA 1.778 54.016 52.037 0.336 0.000 0.627 63 A CB -0.078 19.138 19.000 0.361 0.000 0.818 63 A HN 0.670 nan 8.150 nan 0.000 0.445 64 F N -0.459 119.581 119.950 0.150 0.000 2.579 64 F HA 0.516 5.041 4.527 -0.004 0.000 0.325 64 F C -0.949 174.851 175.800 -0.000 0.000 1.162 64 F CA -1.859 56.099 58.000 -0.070 0.000 0.946 64 F CB 1.074 39.782 39.000 -0.487 0.000 1.211 64 F HN 0.239 nan 8.300 nan 0.000 0.447 65 H N 6.484 125.397 119.070 -0.262 0.000 2.541 65 H HA 0.440 4.993 4.556 -0.004 0.000 0.316 65 H C -1.875 173.077 175.328 -0.627 0.000 1.043 65 H CA -0.617 55.268 56.048 -0.272 0.000 1.232 65 H CB 0.824 30.636 29.762 0.083 0.000 1.406 65 H HN 0.483 nan 8.280 nan 0.000 0.469 66 F N 6.072 125.377 119.950 -1.075 0.000 2.382 66 F HA 0.330 4.854 4.527 -0.004 0.000 0.361 66 F C -0.961 174.298 175.800 -0.902 0.000 1.109 66 F CA -0.565 56.806 58.000 -1.048 0.000 1.031 66 F CB 0.639 38.995 39.000 -1.073 0.000 1.234 66 F HN 0.694 nan 8.300 nan 0.000 0.445 67 N N 7.834 125.748 118.700 -1.311 0.000 2.762 67 N HA 0.346 5.084 4.740 -0.004 0.000 0.252 67 N C -3.000 171.835 175.510 -1.126 0.000 1.269 67 N CA -1.828 50.539 53.050 -1.138 0.000 0.799 67 N CB 1.284 39.124 38.487 -1.078 0.000 1.173 67 N HN 0.202 nan 8.380 nan 0.000 0.516 68 P HA 0.061 nan 4.420 nan 0.000 0.263 68 P C -0.911 175.736 177.300 -1.088 0.000 1.195 68 P CA 0.401 62.685 63.100 -1.360 0.000 0.762 68 P CB 0.507 31.047 31.700 -1.933 0.000 0.799 69 R N 2.621 122.551 120.500 -0.950 0.000 2.670 69 R HA 0.461 4.799 4.340 -0.004 0.000 0.289 69 R C -0.080 175.773 176.300 -0.745 0.000 0.965 69 R CA -0.536 55.182 56.100 -0.638 0.000 0.899 69 R CB 1.201 31.267 30.300 -0.391 0.000 1.173 69 R HN 0.397 nan 8.270 nan 0.000 0.456 70 F N 0.463 120.348 119.950 -0.109 0.000 2.724 70 F HA 0.279 4.804 4.527 -0.004 0.000 0.306 70 F C 0.641 176.427 175.800 -0.022 0.000 1.100 70 F CA -0.240 57.734 58.000 -0.044 0.000 1.255 70 F CB 0.475 39.468 39.000 -0.010 0.000 1.072 70 F HN 0.153 nan 8.300 nan 0.000 0.589 71 K N 0.911 121.364 120.400 0.088 0.000 2.276 71 K HA 0.266 4.584 4.320 -0.004 0.000 0.259 71 K C 0.628 177.246 176.600 0.031 0.000 1.001 71 K CA -0.202 56.118 56.287 0.055 0.000 0.927 71 K CB 0.603 33.118 32.500 0.026 0.000 0.969 71 K HN 0.082 nan 8.250 nan 0.000 0.490 72 R N -0.500 120.020 120.500 0.034 0.000 3.835 72 R HA -0.328 4.009 4.340 -0.004 0.000 0.455 72 R C 1.195 177.516 176.300 0.035 0.000 0.241 72 R CA 1.143 57.260 56.100 0.028 0.000 1.439 72 R CB -1.645 28.667 30.300 0.020 0.000 0.987 72 R HN 0.776 nan 8.270 nan 0.000 0.570 73 A N 1.440 124.280 122.820 0.035 0.000 2.169 73 A HA 0.377 4.694 4.320 -0.004 0.000 0.212 73 A C 0.952 178.557 177.584 0.036 0.000 1.153 73 A CA 1.553 53.615 52.037 0.041 0.000 0.756 73 A CB -0.278 18.747 19.000 0.042 0.000 0.813 73 A HN 1.489 nan 8.150 nan 0.000 0.471 74 G N -2.014 106.787 108.800 0.001 0.000 2.705 74 G HA2 0.190 4.147 3.960 -0.004 0.000 0.686 74 G HA3 0.190 4.147 3.960 -0.004 0.000 0.686 74 G C -0.281 174.542 174.900 -0.128 0.000 1.285 74 G CA -0.369 44.669 45.100 -0.103 0.000 0.800 74 G HN 2.223 nan 8.290 nan 0.000 0.611 75 C N -0.458 118.661 119.300 -0.302 0.000 3.249 75 C HA 0.818 5.276 4.460 -0.004 0.000 0.350 75 C C -0.486 174.206 174.990 -0.497 0.000 1.431 75 C CA -1.251 57.539 59.018 -0.380 0.000 1.209 75 C CB 0.828 28.258 27.740 -0.517 0.000 1.546 75 C HN 1.268 nan 8.230 nan 0.000 0.450 76 I N 1.602 121.868 120.570 -0.506 0.000 2.406 76 I HA 0.570 4.738 4.170 -0.004 0.000 0.290 76 I C -0.438 175.346 176.117 -0.555 0.000 0.999 76 I CA -0.640 60.285 61.300 -0.625 0.000 1.124 76 I CB 1.840 39.467 38.000 -0.622 0.000 1.289 76 I HN 0.570 nan 8.210 nan 0.000 0.441 77 V N 5.388 124.951 119.914 -0.585 0.000 2.427 77 V HA 0.342 4.460 4.120 -0.004 0.000 0.286 77 V C -0.248 175.577 176.094 -0.448 0.000 1.034 77 V CA -0.350 61.689 62.300 -0.435 0.000 0.893 77 V CB 1.395 32.988 31.823 -0.384 0.000 0.982 77 V HN 0.813 nan 8.190 nan 0.000 0.452 78 C N 4.989 124.152 119.300 -0.228 0.000 2.456 78 C HA 0.803 5.261 4.460 -0.004 0.000 0.325 78 C C 0.198 175.234 174.990 0.076 0.000 1.217 78 C CA -0.546 58.372 59.018 -0.166 0.000 1.687 78 C CB 1.326 29.057 27.740 -0.016 0.000 2.270 78 C HN 0.966 nan 8.230 nan 0.000 0.499 79 N N -0.304 118.459 118.700 0.105 0.000 3.179 79 N HA 0.542 5.280 4.740 -0.004 0.000 0.250 79 N C -1.700 174.128 175.510 0.531 0.000 1.507 79 N CA -0.209 53.078 53.050 0.394 0.000 0.883 79 N CB 2.121 40.763 38.487 0.257 0.000 1.435 79 N HN 0.631 nan 8.380 nan 0.000 0.532 80 T N 0.948 115.871 114.554 0.616 0.000 2.886 80 T HA 0.542 4.889 4.350 -0.004 0.000 0.292 80 T C -1.122 173.712 174.700 0.223 0.000 1.012 80 T CA -0.368 62.000 62.100 0.446 0.000 0.982 80 T CB 1.500 70.622 68.868 0.423 0.000 1.018 80 T HN 0.363 nan 8.240 nan 0.000 0.451 81 L N 4.273 125.383 121.223 -0.187 0.000 2.287 81 L HA 0.725 5.062 4.340 -0.004 0.000 0.287 81 L C -1.397 175.305 176.870 -0.281 0.000 1.022 81 L CA -0.383 54.091 54.840 -0.610 0.000 0.814 81 L CB 0.493 41.787 42.059 -1.274 0.000 1.217 81 L HN 0.640 nan 8.230 nan 0.000 0.420 82 I N 5.322 125.773 120.570 -0.198 0.000 2.447 82 I HA 0.369 4.537 4.170 -0.004 0.000 0.287 82 I C -0.222 175.826 176.117 -0.114 0.000 1.023 82 I CA -0.763 60.476 61.300 -0.102 0.000 1.083 82 I CB 1.555 39.539 38.000 -0.027 0.000 1.245 82 I HN 0.619 nan 8.210 nan 0.000 0.434 83 N N 5.743 124.382 118.700 -0.102 0.000 2.716 83 N HA -0.228 4.509 4.740 -0.004 0.000 0.250 83 N C 0.025 175.463 175.510 -0.121 0.000 1.033 83 N CA 1.422 54.418 53.050 -0.091 0.000 0.727 83 N CB -0.862 37.592 38.487 -0.056 0.000 0.950 83 N HN 0.841 nan 8.380 nan 0.000 0.541 84 E N -3.248 116.838 120.200 -0.190 0.000 3.413 84 E HA -0.260 4.087 4.350 -0.004 0.000 0.300 84 E C -0.582 175.871 176.600 -0.244 0.000 0.891 84 E CA 1.029 57.291 56.400 -0.231 0.000 1.050 84 E CB -0.988 28.625 29.700 -0.144 0.000 1.534 84 E HN 0.561 nan 8.360 nan 0.000 0.436 85 K N 0.140 120.399 120.400 -0.235 0.000 2.345 85 K HA 0.401 4.718 4.320 -0.004 0.000 0.255 85 K C -0.658 175.835 176.600 -0.178 0.000 0.934 85 K CA -0.587 55.610 56.287 -0.150 0.000 0.801 85 K CB 1.049 33.520 32.500 -0.048 0.000 1.137 85 K HN -0.018 nan 8.250 nan 0.000 0.424 86 W N 1.148 122.437 121.300 -0.018 0.000 2.202 86 W HA 0.281 4.939 4.660 -0.004 0.000 0.332 86 W C 1.126 177.657 176.519 0.020 0.000 1.263 86 W CA -0.191 57.148 57.345 -0.011 0.000 1.223 86 W CB 0.863 30.302 29.460 -0.036 0.000 1.128 86 W HN 0.736 nan 8.180 nan 0.000 0.573 87 G N 1.522 110.530 108.800 0.347 0.000 2.531 87 G HA2 0.318 4.276 3.960 -0.004 0.000 0.253 87 G HA3 0.318 4.276 3.960 -0.004 0.000 0.253 87 G C -0.361 174.661 174.900 0.203 0.000 1.439 87 G CA -0.916 44.322 45.100 0.231 0.000 1.056 87 G HN 0.310 nan 8.290 nan 0.000 0.555 88 R N 1.147 121.742 120.500 0.157 0.000 2.316 88 R HA 0.137 4.474 4.340 -0.004 0.000 0.314 88 R C -0.107 176.273 176.300 0.134 0.000 1.069 88 R CA 0.043 56.213 56.100 0.116 0.000 0.959 88 R CB 0.632 30.984 30.300 0.086 0.000 0.987 88 R HN 0.566 nan 8.270 nan 0.000 0.446 89 E N 2.465 122.715 120.200 0.083 0.000 2.384 89 E HA -0.021 4.326 4.350 -0.004 0.000 0.266 89 E C -0.399 176.247 176.600 0.076 0.000 1.012 89 E CA 0.417 56.853 56.400 0.059 0.000 0.901 89 E CB 0.655 30.335 29.700 -0.034 0.000 0.967 89 E HN 0.348 nan 8.360 nan 0.000 0.435 90 E N 3.145 123.415 120.200 0.117 0.000 2.129 90 E HA 0.354 4.701 4.350 -0.004 0.000 0.268 90 E C -0.511 176.087 176.600 -0.003 0.000 0.900 90 E CA -0.291 56.168 56.400 0.098 0.000 0.755 90 E CB 1.292 31.113 29.700 0.201 0.000 1.117 90 E HN 0.323 nan 8.360 nan 0.000 0.410 91 I N 2.332 122.854 120.570 -0.079 0.000 2.378 91 I HA 0.240 4.408 4.170 -0.004 0.000 0.291 91 I C -0.197 175.735 176.117 -0.309 0.000 0.992 91 I CA -0.612 60.524 61.300 -0.273 0.000 1.154 91 I CB 1.967 39.747 38.000 -0.367 0.000 1.315 91 I HN 0.346 nan 8.210 nan 0.000 0.448 92 T N 5.615 119.949 114.554 -0.367 0.000 2.756 92 T HA 0.303 4.651 4.350 -0.004 0.000 0.290 92 T C 0.339 174.814 174.700 -0.374 0.000 0.985 92 T CA -0.113 61.837 62.100 -0.249 0.000 0.955 92 T CB 0.669 69.455 68.868 -0.136 0.000 0.930 92 T HN 0.332 nan 8.240 nan 0.000 0.451 93 Y N 0.991 121.255 120.300 -0.060 0.000 2.503 93 Y HA 0.070 4.618 4.550 -0.004 0.000 0.278 93 Y C 1.577 177.443 175.900 -0.056 0.000 1.111 93 Y CA -0.211 57.850 58.100 -0.065 0.000 1.270 93 Y CB 0.257 38.687 38.460 -0.049 0.000 1.063 93 Y HN 0.560 nan 8.280 nan 0.000 0.548 94 D N 0.426 120.869 120.400 0.072 0.000 2.608 94 D HA -0.004 4.633 4.640 -0.004 0.000 0.224 94 D C 0.130 176.416 176.300 -0.023 0.000 1.123 94 D CA 0.055 54.072 54.000 0.029 0.000 1.030 94 D CB -0.158 40.659 40.800 0.028 0.000 1.093 94 D HN -0.041 nan 8.370 nan 0.000 0.497 95 T N 1.197 115.730 114.554 -0.035 0.000 2.869 95 T HA 0.268 4.616 4.350 -0.004 0.000 0.295 95 T C -1.345 173.315 174.700 -0.065 0.000 0.987 95 T CA -1.401 60.663 62.100 -0.061 0.000 1.109 95 T CB 1.326 70.148 68.868 -0.076 0.000 0.932 95 T HN 0.121 nan 8.240 nan 0.000 0.518 96 P HA 0.223 nan 4.420 nan 0.000 0.255 96 P C -0.313 176.858 177.300 -0.216 0.000 1.248 96 P CA -0.144 62.823 63.100 -0.222 0.000 0.807 96 P CB 0.071 31.567 31.700 -0.341 0.000 1.150 97 F N 1.117 121.090 119.950 0.039 0.000 2.375 97 F HA 0.514 5.039 4.527 -0.004 0.000 0.333 97 F C 1.058 177.036 175.800 0.296 0.000 1.104 97 F CA -0.214 57.892 58.000 0.178 0.000 1.149 97 F CB 1.148 40.232 39.000 0.141 0.000 1.190 97 F HN -0.327 nan 8.300 nan 0.000 0.533 98 K N 1.731 122.491 120.400 0.601 0.000 2.525 98 K HA 0.411 4.729 4.320 -0.004 0.000 0.254 98 K C -0.846 175.931 176.600 0.295 0.000 0.934 98 K CA -0.918 55.633 56.287 0.439 0.000 0.802 98 K CB 1.587 34.235 32.500 0.247 0.000 1.295 98 K HN 0.583 nan 8.250 nan 0.000 0.433 99 R N 2.328 122.900 120.500 0.120 0.000 2.638 99 R HA -0.087 4.251 4.340 -0.004 0.000 0.268 99 R C -0.196 176.126 176.300 0.038 0.000 1.006 99 R CA 1.244 57.301 56.100 -0.072 0.000 1.088 99 R CB 0.069 30.324 30.300 -0.074 0.000 0.950 99 R HN 0.849 nan 8.270 nan 0.000 0.419 100 E N -0.888 119.333 120.200 0.035 0.000 4.028 100 E HA -0.247 4.101 4.350 -0.004 0.000 0.343 100 E C -0.657 176.002 176.600 0.099 0.000 0.700 100 E CA 1.141 57.582 56.400 0.068 0.000 1.288 100 E CB -0.571 29.156 29.700 0.044 0.000 1.677 100 E HN 0.527 nan 8.360 nan 0.000 0.424 101 K N 1.095 121.584 120.400 0.150 0.000 2.267 101 K HA 0.474 4.792 4.320 -0.004 0.000 0.246 101 K C 0.039 176.772 176.600 0.221 0.000 0.954 101 K CA -0.227 56.158 56.287 0.164 0.000 0.824 101 K CB 1.857 34.465 32.500 0.180 0.000 1.167 101 K HN 0.084 nan 8.250 nan 0.000 0.431 102 S N 1.271 117.057 115.700 0.144 0.000 2.646 102 S HA 0.689 5.157 4.470 -0.004 0.000 0.276 102 S C -0.344 174.329 174.600 0.121 0.000 1.222 102 S CA -0.682 57.555 58.200 0.061 0.000 1.014 102 S CB 0.233 63.451 63.200 0.030 0.000 0.991 102 S HN 0.500 nan 8.310 nan 0.000 0.533 103 F N -1.723 118.285 119.950 0.097 0.000 2.662 103 F HA 0.758 5.283 4.527 -0.003 0.000 0.312 103 F C -0.883 174.944 175.800 0.046 0.000 1.113 103 F CA -1.152 56.903 58.000 0.092 0.000 0.951 103 F CB 1.465 40.611 39.000 0.243 0.000 1.344 103 F HN 0.718 nan 8.300 nan 0.000 0.462 104 E N 2.477 122.878 120.200 0.334 0.000 2.218 104 E HA 0.530 4.878 4.350 -0.004 0.000 0.263 104 E C -1.728 175.021 176.600 0.247 0.000 0.879 104 E CA -0.612 55.928 56.400 0.232 0.000 0.762 104 E CB 1.686 31.438 29.700 0.087 0.000 1.166 104 E HN 0.774 nan 8.360 nan 0.000 0.415 105 I N 4.303 125.031 120.570 0.263 0.000 2.336 105 I HA 0.259 4.427 4.170 -0.004 0.000 0.292 105 I C -0.557 175.559 176.117 -0.003 0.000 0.991 105 I CA -0.924 60.442 61.300 0.109 0.000 1.227 105 I CB 1.717 39.773 38.000 0.094 0.000 1.366 105 I HN 0.269 nan 8.210 nan 0.000 0.466 106 V N 7.804 127.696 119.914 -0.037 0.000 2.378 106 V HA 0.408 4.525 4.120 -0.004 0.000 0.288 106 V C 0.031 176.084 176.094 -0.067 0.000 1.016 106 V CA -0.455 61.813 62.300 -0.053 0.000 0.840 106 V CB 1.490 33.299 31.823 -0.024 0.000 0.994 106 V HN 0.474 nan 8.190 nan 0.000 0.431 107 I N 5.674 126.197 120.570 -0.077 0.000 2.304 107 I HA 0.436 4.603 4.170 -0.004 0.000 0.291 107 I C 0.029 176.175 176.117 0.048 0.000 1.018 107 I CA -0.014 61.273 61.300 -0.021 0.000 1.260 107 I CB 1.246 39.229 38.000 -0.028 0.000 1.390 107 I HN 0.563 nan 8.210 nan 0.000 0.475 108 M N 7.487 127.141 119.600 0.090 0.000 2.180 108 M HA 0.460 4.938 4.480 -0.004 0.000 0.350 108 M C -1.290 175.106 176.300 0.161 0.000 1.125 108 M CA -0.648 54.710 55.300 0.095 0.000 1.031 108 M CB 1.303 33.940 32.600 0.061 0.000 1.623 108 M HN 0.277 nan 8.290 nan 0.000 0.451 109 V N 6.895 126.905 119.914 0.161 0.000 2.364 109 V HA 0.381 4.499 4.120 -0.004 0.000 0.272 109 V C 0.110 176.232 176.094 0.046 0.000 1.036 109 V CA -0.460 61.922 62.300 0.136 0.000 0.880 109 V CB 0.721 32.660 31.823 0.194 0.000 0.991 109 V HN 0.847 nan 8.190 nan 0.000 0.460 110 L N 4.338 125.551 121.223 -0.016 0.000 2.421 110 L HA 0.523 4.860 4.340 -0.004 0.000 0.267 110 L C 1.609 178.505 176.870 0.043 0.000 1.036 110 L CA -1.004 53.832 54.840 -0.007 0.000 0.829 110 L CB 1.132 43.164 42.059 -0.046 0.000 1.437 110 L HN 0.651 nan 8.230 nan 0.000 0.488 111 K N -0.266 120.147 120.400 0.022 0.000 2.103 111 K HA -0.114 4.203 4.320 -0.004 0.000 0.204 111 K C 0.718 177.378 176.600 0.101 0.000 1.052 111 K CA 1.666 57.976 56.287 0.038 0.000 0.945 111 K CB -0.102 32.404 32.500 0.010 0.000 0.722 111 K HN 0.742 nan 8.250 nan 0.000 0.443 112 D N 1.212 121.620 120.400 0.012 0.000 2.423 112 D HA 0.005 4.643 4.640 -0.004 0.000 0.208 112 D C 0.329 176.433 176.300 -0.326 0.000 1.068 112 D CA 0.150 54.127 54.000 -0.038 0.000 0.860 112 D CB 0.257 41.021 40.800 -0.059 0.000 0.992 112 D HN 0.434 nan 8.370 nan 0.000 0.504 113 K N -0.994 119.050 120.400 -0.594 0.000 2.578 113 K HA 0.435 4.753 4.320 -0.004 0.000 0.287 113 K C -1.552 174.551 176.600 -0.827 0.000 1.010 113 K CA -0.880 54.911 56.287 -0.825 0.000 0.889 113 K CB 0.699 33.002 32.500 -0.329 0.000 1.514 113 K HN -0.206 nan 8.250 nan 0.000 0.424 114 F N 0.937 120.613 119.950 -0.457 0.000 2.397 114 F HA 0.367 4.892 4.527 -0.004 0.000 0.331 114 F C 0.306 176.014 175.800 -0.153 0.000 1.090 114 F CA -0.335 57.486 58.000 -0.298 0.000 1.065 114 F CB 1.855 40.494 39.000 -0.602 0.000 1.184 114 F HN 0.463 nan 8.300 nan 0.000 0.499 115 Q N 2.336 122.214 119.800 0.131 0.000 2.310 115 Q HA 0.627 4.965 4.340 -0.004 0.000 0.270 115 Q C -2.024 174.052 176.000 0.126 0.000 1.025 115 Q CA -0.601 55.288 55.803 0.143 0.000 0.772 115 Q CB 2.077 30.888 28.738 0.122 0.000 1.253 115 Q HN 0.579 nan 8.270 nan 0.000 0.450 116 V N 2.482 122.460 119.914 0.107 0.000 2.448 116 V HA 0.785 4.902 4.120 -0.004 0.000 0.295 116 V C -0.498 175.591 176.094 -0.009 0.000 1.025 116 V CA -0.630 61.679 62.300 0.015 0.000 0.859 116 V CB 1.385 33.184 31.823 -0.039 0.000 0.988 116 V HN 0.843 nan 8.190 nan 0.000 0.431 117 A N 4.714 127.531 122.820 -0.004 0.000 2.330 117 A HA 0.896 5.213 4.320 -0.004 0.000 0.327 117 A C -0.852 176.713 177.584 -0.032 0.000 1.155 117 A CA -0.556 51.477 52.037 -0.006 0.000 0.803 117 A CB 1.606 20.629 19.000 0.038 0.000 1.208 117 A HN 0.664 nan 8.150 nan 0.000 0.477 118 V N 2.945 122.822 119.914 -0.061 0.000 2.540 118 V HA 0.344 4.462 4.120 -0.004 0.000 0.302 118 V C -0.159 175.895 176.094 -0.066 0.000 1.035 118 V CA -0.778 61.467 62.300 -0.091 0.000 0.873 118 V CB 1.331 32.982 31.823 -0.287 0.000 0.992 118 V HN 0.991 nan 8.190 nan 0.000 0.428 119 N N 3.605 122.298 118.700 -0.010 0.000 2.721 119 N HA -0.213 4.525 4.740 -0.004 0.000 0.249 119 N C 1.134 176.645 175.510 0.002 0.000 1.072 119 N CA 1.556 54.610 53.050 0.006 0.000 0.710 119 N CB -1.173 37.310 38.487 -0.006 0.000 0.993 119 N HN 1.608 nan 8.380 nan 0.000 0.547 120 G N -1.540 107.265 108.800 0.008 0.000 2.179 120 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.260 120 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.260 120 G C -0.101 174.811 174.900 0.020 0.000 0.977 120 G CA 0.911 46.019 45.100 0.014 0.000 0.641 120 G HN 0.563 nan 8.290 nan 0.000 0.533 121 K N -0.008 120.400 120.400 0.013 0.000 2.324 121 K HA 0.484 4.802 4.320 -0.004 0.000 0.253 121 K C -0.223 176.403 176.600 0.044 0.000 0.932 121 K CA -1.089 55.216 56.287 0.030 0.000 0.799 121 K CB 1.730 34.234 32.500 0.006 0.000 1.154 121 K HN 0.342 nan 8.250 nan 0.000 0.425 122 H N 0.973 120.043 119.070 0.001 0.000 2.928 122 H HA 0.009 4.562 4.556 -0.004 0.000 0.338 122 H C -0.066 175.273 175.328 0.017 0.000 1.047 122 H CA 1.179 57.234 56.048 0.012 0.000 1.435 122 H CB 0.815 30.586 29.762 0.015 0.000 1.428 122 H HN 0.590 nan 8.280 nan 0.000 0.590 123 T N 4.617 118.802 114.554 -0.616 0.000 3.114 123 T HA 0.197 4.545 4.350 -0.004 0.000 0.240 123 T C -0.573 173.845 174.700 -0.470 0.000 0.983 123 T CA 0.704 62.564 62.100 -0.399 0.000 1.151 123 T CB 0.237 69.028 68.868 -0.129 0.000 0.974 123 T HN 0.551 nan 8.240 nan 0.000 0.442 124 L N -1.061 119.889 121.223 -0.455 0.000 2.775 124 L HA 0.699 5.037 4.340 -0.004 0.000 0.263 124 L C -2.038 174.908 176.870 0.126 0.000 1.017 124 L CA -1.203 53.586 54.840 -0.085 0.000 0.891 124 L CB 1.236 43.350 42.059 0.093 0.000 1.482 124 L HN -0.077 nan 8.230 nan 0.000 0.410 125 L N 1.106 122.452 121.223 0.206 0.000 2.342 125 L HA 0.654 4.992 4.340 -0.004 0.000 0.271 125 L C -1.530 175.480 176.870 0.234 0.000 1.008 125 L CA -0.727 54.231 54.840 0.197 0.000 0.818 125 L CB 2.053 44.196 42.059 0.140 0.000 1.296 125 L HN 0.768 nan 8.230 nan 0.000 0.427 126 Y N 0.624 120.939 120.300 0.025 0.000 2.332 126 Y HA 0.564 5.112 4.550 -0.004 0.000 0.325 126 Y C 0.274 176.124 175.900 -0.084 0.000 1.054 126 Y CA -0.725 57.396 58.100 0.035 0.000 1.119 126 Y CB 1.836 40.354 38.460 0.097 0.000 1.168 126 Y HN 0.595 nan 8.280 nan 0.000 0.439 127 G N 4.269 112.817 108.800 -0.421 0.000 2.442 127 G HA2 0.130 4.087 3.960 -0.004 0.000 0.249 127 G HA3 0.130 4.087 3.960 -0.004 0.000 0.249 127 G C -0.718 174.000 174.900 -0.303 0.000 1.263 127 G CA -0.379 44.500 45.100 -0.368 0.000 0.846 127 G HN 0.715 nan 8.290 nan 0.000 0.555 128 H N 1.303 120.301 119.070 -0.120 0.000 2.929 128 H HA 0.138 4.692 4.556 -0.004 0.000 0.317 128 H C 1.098 176.435 175.328 0.015 0.000 1.031 128 H CA 0.327 56.358 56.048 -0.028 0.000 1.466 128 H CB 1.392 31.085 29.762 -0.115 0.000 1.482 128 H HN 0.596 nan 8.280 nan 0.000 0.561 129 R N 2.383 123.036 120.500 0.255 0.000 2.250 129 R HA 0.303 4.641 4.340 -0.004 0.000 0.194 129 R C 0.231 176.625 176.300 0.156 0.000 0.927 129 R CA 0.344 56.549 56.100 0.175 0.000 1.052 129 R CB 0.966 31.392 30.300 0.209 0.000 1.055 129 R HN 0.397 nan 8.270 nan 0.000 0.537 130 I N 0.470 121.153 120.570 0.190 0.000 2.569 130 I HA 0.275 4.443 4.170 -0.004 0.000 0.296 130 I C 0.408 176.559 176.117 0.058 0.000 1.028 130 I CA -1.037 60.335 61.300 0.120 0.000 1.082 130 I CB 2.022 40.105 38.000 0.139 0.000 1.264 130 I HN 0.016 nan 8.210 nan 0.000 0.429 131 G N 5.933 114.735 108.800 0.003 0.000 2.178 131 G HA2 0.067 4.024 3.960 -0.004 0.000 0.244 131 G HA3 0.067 4.024 3.960 -0.004 0.000 0.244 131 G C -1.543 173.294 174.900 -0.104 0.000 1.213 131 G CA -0.621 44.434 45.100 -0.074 0.000 0.912 131 G HN 0.476 nan 8.290 nan 0.000 0.474 132 P HA -0.106 nan 4.420 nan 0.000 0.225 132 P C 1.538 178.819 177.300 -0.033 0.000 1.148 132 P CA 0.921 63.910 63.100 -0.185 0.000 0.779 132 P CB 0.320 31.756 31.700 -0.439 0.000 0.780 133 E N 1.493 121.665 120.200 -0.047 0.000 2.338 133 E HA -0.167 4.180 4.350 -0.004 0.000 0.197 133 E C 1.247 177.856 176.600 0.016 0.000 1.007 133 E CA 1.037 57.434 56.400 -0.006 0.000 0.849 133 E CB -0.615 29.074 29.700 -0.018 0.000 0.774 133 E HN 0.290 nan 8.360 nan 0.000 0.506 134 K N 0.525 120.938 120.400 0.022 0.000 2.418 134 K HA 0.197 4.515 4.320 -0.004 0.000 0.195 134 K C 0.688 177.326 176.600 0.063 0.000 1.035 134 K CA 0.054 56.362 56.287 0.036 0.000 1.003 134 K CB 0.180 32.701 32.500 0.034 0.000 0.793 134 K HN 0.161 nan 8.250 nan 0.000 0.494 135 I N 2.944 123.569 120.570 0.093 0.000 2.452 135 I HA -0.055 4.113 4.170 -0.004 0.000 0.287 135 I C 0.306 176.488 176.117 0.109 0.000 1.079 135 I CA 0.088 61.466 61.300 0.130 0.000 1.387 135 I CB 0.645 38.765 38.000 0.201 0.000 1.404 135 I HN 0.153 nan 8.210 nan 0.000 0.522 136 D N 2.071 122.527 120.400 0.093 0.000 2.539 136 D HA 0.110 4.748 4.640 -0.004 0.000 0.232 136 D C -0.110 176.236 176.300 0.077 0.000 1.256 136 D CA -0.102 53.941 54.000 0.071 0.000 0.810 136 D CB 0.618 41.440 40.800 0.036 0.000 1.090 136 D HN 0.306 nan 8.370 nan 0.000 0.519 137 T N 0.697 115.314 114.554 0.105 0.000 2.993 137 T HA 0.446 4.794 4.350 -0.004 0.000 0.312 137 T C -1.646 173.139 174.700 0.141 0.000 1.115 137 T CA -0.658 61.500 62.100 0.096 0.000 1.027 137 T CB 2.127 71.031 68.868 0.060 0.000 1.116 137 T HN 0.084 nan 8.240 nan 0.000 0.464 138 L N 2.961 124.281 121.223 0.161 0.000 2.287 138 L HA 0.839 5.177 4.340 -0.004 0.000 0.287 138 L C 0.096 177.039 176.870 0.122 0.000 1.022 138 L CA 0.051 55.017 54.840 0.211 0.000 0.814 138 L CB 0.813 43.086 42.059 0.357 0.000 1.217 138 L HN 0.787 nan 8.230 nan 0.000 0.420 139 G N 6.192 115.049 108.800 0.094 0.000 2.470 139 G HA2 0.661 4.619 3.960 -0.004 0.000 0.320 139 G HA3 0.661 4.619 3.960 -0.004 0.000 0.320 139 G C -1.101 173.666 174.900 -0.221 0.000 1.245 139 G CA -0.472 44.544 45.100 -0.141 0.000 0.935 139 G HN 0.596 nan 8.290 nan 0.000 0.476 140 I N 1.764 122.075 120.570 -0.432 0.000 2.447 140 I HA 0.408 4.575 4.170 -0.004 0.000 0.287 140 I C -1.161 174.725 176.117 -0.386 0.000 1.023 140 I CA -0.726 60.448 61.300 -0.210 0.000 1.083 140 I CB 1.768 39.764 38.000 -0.006 0.000 1.245 140 I HN 0.405 nan 8.210 nan 0.000 0.434 141 Y N 3.369 123.762 120.300 0.156 0.000 2.576 141 Y HA 0.841 5.389 4.550 -0.004 0.000 0.346 141 Y C 0.712 176.695 175.900 0.139 0.000 1.018 141 Y CA -0.604 57.572 58.100 0.126 0.000 1.050 141 Y CB 2.103 40.631 38.460 0.113 0.000 1.280 141 Y HN 0.796 nan 8.280 nan 0.000 0.474 142 G N 1.202 110.162 108.800 0.267 0.000 2.500 142 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.209 142 G HA3 -0.105 3.852 3.960 -0.004 0.000 0.209 142 G C -1.487 173.492 174.900 0.130 0.000 1.283 142 G CA -1.158 44.061 45.100 0.197 0.000 0.960 142 G HN 0.376 nan 8.290 nan 0.000 0.528 143 K N 0.437 120.911 120.400 0.123 0.000 2.206 143 K HA 0.619 4.936 4.320 -0.004 0.000 0.268 143 K C -0.468 176.114 176.600 -0.030 0.000 1.111 143 K CA -0.165 56.142 56.287 0.033 0.000 0.955 143 K CB 0.708 33.218 32.500 0.016 0.000 1.406 143 K HN 1.125 nan 8.250 nan 0.000 0.427 144 V N 2.193 122.024 119.914 -0.139 0.000 3.077 144 V HA 0.313 4.431 4.120 -0.004 0.000 0.299 144 V C -1.579 174.328 176.094 -0.310 0.000 1.276 144 V CA -1.002 61.095 62.300 -0.338 0.000 0.993 144 V CB 2.498 33.891 31.823 -0.717 0.000 1.076 144 V HN 0.669 nan 8.190 nan 0.000 0.434 145 N N 5.828 124.267 118.700 -0.435 0.000 2.437 145 N HA 0.403 5.140 4.740 -0.004 0.000 0.259 145 N C -1.149 174.130 175.510 -0.385 0.000 0.983 145 N CA -0.428 52.376 53.050 -0.409 0.000 0.937 145 N CB 1.194 39.272 38.487 -0.681 0.000 1.122 145 N HN 0.571 nan 8.380 nan 0.000 0.499 146 I N 4.598 125.025 120.570 -0.237 0.000 2.321 146 I HA 0.151 4.319 4.170 -0.004 0.000 0.291 146 I C 1.314 177.379 176.117 -0.086 0.000 0.998 146 I CA -0.342 60.809 61.300 -0.248 0.000 1.227 146 I CB 0.705 38.573 38.000 -0.221 0.000 1.368 146 I HN 0.626 nan 8.210 nan 0.000 0.466 147 H N 3.419 122.396 119.070 -0.154 0.000 2.355 147 H HA 0.088 4.642 4.556 -0.003 0.000 0.303 147 H C 0.464 175.748 175.328 -0.074 0.000 1.061 147 H CA 0.322 56.321 56.048 -0.083 0.000 1.368 147 H CB 0.520 30.238 29.762 -0.073 0.000 1.412 147 H HN 0.650 nan 8.280 nan 0.000 0.523 148 S N 0.182 115.858 115.700 -0.040 0.000 2.547 148 S HA 0.536 5.004 4.470 -0.004 0.000 0.270 148 S C -1.254 173.197 174.600 -0.249 0.000 1.150 148 S CA -1.023 57.075 58.200 -0.169 0.000 0.850 148 S CB 2.027 65.146 63.200 -0.136 0.000 1.118 148 S HN 0.151 nan 8.310 nan 0.000 0.461 149 I N 1.051 121.419 120.570 -0.338 0.000 2.499 149 I HA 0.747 4.915 4.170 -0.004 0.000 0.288 149 I C 0.297 176.183 176.117 -0.386 0.000 1.048 149 I CA -0.486 60.594 61.300 -0.366 0.000 1.062 149 I CB 2.208 39.971 38.000 -0.395 0.000 1.238 149 I HN 1.007 nan 8.210 nan 0.000 0.426 150 G N 4.590 113.115 108.800 -0.457 0.000 2.672 150 G HA2 0.804 4.762 3.960 -0.004 0.000 0.292 150 G HA3 0.804 4.762 3.960 -0.004 0.000 0.292 150 G C -1.712 172.823 174.900 -0.607 0.000 1.375 150 G CA -0.438 44.441 45.100 -0.367 0.000 0.890 150 G HN 0.284 nan 8.290 nan 0.000 0.476 151 F N 0.028 119.919 119.950 -0.099 0.000 2.563 151 F HA 0.705 5.230 4.527 -0.004 0.000 0.316 151 F C 0.434 176.121 175.800 -0.189 0.000 1.076 151 F CA -0.889 56.976 58.000 -0.224 0.000 0.921 151 F CB 2.904 41.733 39.000 -0.285 0.000 1.209 151 F HN 0.432 nan 8.300 nan 0.000 0.462 152 S N 2.271 117.909 115.700 -0.104 0.000 2.659 152 S HA 0.472 4.940 4.470 -0.004 0.000 0.312 152 S C -0.264 174.249 174.600 -0.145 0.000 1.114 152 S CA -0.477 57.699 58.200 -0.040 0.000 1.063 152 S CB 0.196 63.393 63.200 -0.005 0.000 0.996 152 S HN 0.511 nan 8.310 nan 0.000 0.478 153 F N 2.705 122.722 119.950 0.112 0.000 2.698 153 F HA 0.176 4.701 4.527 -0.004 0.000 0.295 153 F C 1.801 177.637 175.800 0.060 0.000 1.124 153 F CA -0.096 57.955 58.000 0.085 0.000 1.426 153 F CB -0.049 38.983 39.000 0.053 0.000 1.120 153 F HN 0.534 nan 8.300 nan 0.000 0.583 154 S N 0.000 115.816 115.700 0.194 0.000 2.498 154 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 154 S CA 0.000 58.270 58.200 0.116 0.000 1.107 154 S CB 0.000 63.257 63.200 0.094 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517