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 3nzx_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.753 174.700 0.088 0.000 1.109 -8 T CA 0.000 62.165 62.100 0.108 0.000 1.349 -8 T CB 0.000 68.920 68.868 0.087 0.000 0.612 -7 Q N 1.553 121.433 119.800 0.133 0.000 2.975 -7 Q HA 0.780 5.120 4.340 -0.000 0.000 0.352 -7 Q C -1.726 174.094 176.000 -0.299 0.000 0.817 -7 Q CA -1.242 54.540 55.803 -0.034 0.000 0.830 -7 Q CB 1.784 30.515 28.738 -0.011 0.000 1.346 -7 Q HN 0.657 nan 8.270 nan 0.000 0.505 -6 Q N -0.480 119.025 119.800 -0.490 0.000 2.340 -6 Q HA 0.606 4.946 4.340 -0.000 0.000 0.276 -6 Q C -2.873 172.693 176.000 -0.724 0.000 1.048 -6 Q CA -2.069 53.244 55.803 -0.817 0.000 0.832 -6 Q CB 2.590 31.059 28.738 -0.447 0.000 1.373 -6 Q HN 0.442 nan 8.270 nan 0.000 0.409 -5 P HA 0.150 nan 4.420 nan 0.000 0.276 -5 P C -0.563 176.554 177.300 -0.305 0.000 1.230 -5 P CA -0.240 62.543 63.100 -0.529 0.000 0.776 -5 P CB 1.222 32.595 31.700 -0.546 0.000 0.888 -4 I N 2.726 123.190 120.570 -0.176 0.000 3.744 -4 I HA 0.060 4.230 4.170 -0.000 0.000 0.240 -4 I C 0.704 176.782 176.117 -0.065 0.000 1.096 -4 I CA 0.543 61.741 61.300 -0.169 0.000 1.558 -4 I CB -0.513 37.434 38.000 -0.088 0.000 1.531 -4 I HN 0.059 nan 8.210 nan 0.000 0.459 -3 V N 2.580 122.553 119.914 0.099 0.000 2.461 -3 V HA 0.450 4.570 4.120 -0.000 0.000 0.275 -3 V C 0.038 176.222 176.094 0.151 0.000 1.047 -3 V CA -0.228 62.201 62.300 0.215 0.000 0.955 -3 V CB 0.436 32.467 31.823 0.347 0.000 0.988 -3 V HN 0.570 nan 8.190 nan 0.000 0.471 -2 T N 1.997 116.640 114.554 0.148 0.000 2.916 -2 T HA 0.861 5.211 4.350 -0.000 0.000 0.292 -2 T C 0.003 174.799 174.700 0.160 0.000 1.064 -2 T CA -0.325 61.860 62.100 0.141 0.000 1.011 -2 T CB 2.103 71.041 68.868 0.118 0.000 1.152 -2 T HN 0.829 nan 8.240 nan 0.000 0.510 2 S N 0.262 116.075 115.700 0.188 0.000 2.542 2 S HA 0.355 4.825 4.470 -0.000 0.000 0.287 2 S C -0.373 174.306 174.600 0.132 0.000 1.315 2 S CA -0.207 58.094 58.200 0.169 0.000 1.037 2 S CB 0.262 63.564 63.200 0.169 0.000 0.822 2 S HN 0.631 nan 8.310 nan 0.000 0.513 3 V N 3.944 123.936 119.914 0.131 0.000 2.488 3 V HA 0.393 4.513 4.120 -0.000 0.000 0.293 3 V C -0.011 176.147 176.094 0.106 0.000 1.027 3 V CA -0.601 61.767 62.300 0.114 0.000 0.862 3 V CB 0.894 32.792 31.823 0.125 0.000 1.008 3 V HN 0.790 nan 8.190 nan 0.000 0.428 4 I N 2.873 123.485 120.570 0.071 0.000 2.607 4 I HA 1.028 5.198 4.170 -0.000 0.000 0.305 4 I C -0.041 176.110 176.117 0.056 0.000 0.995 4 I CA -0.254 61.080 61.300 0.057 0.000 1.148 4 I CB 2.280 40.294 38.000 0.023 0.000 1.323 4 I HN 0.665 nan 8.210 nan 0.000 0.461 5 S N 5.587 121.321 115.700 0.056 0.000 2.587 5 S HA 0.803 5.273 4.470 -0.000 0.000 0.269 5 S C -0.782 173.847 174.600 0.047 0.000 1.154 5 S CA -0.868 57.367 58.200 0.058 0.000 0.824 5 S CB 1.961 65.203 63.200 0.070 0.000 1.118 5 S HN 1.136 nan 8.310 nan 0.000 0.462 6 M N -0.189 119.445 119.600 0.056 0.000 2.833 6 M HA 0.639 5.119 4.480 -0.000 0.000 0.270 6 M C -2.424 173.913 176.300 0.063 0.000 1.209 6 M CA -0.878 54.451 55.300 0.048 0.000 0.826 6 M CB 1.990 34.623 32.600 0.054 0.000 1.657 6 M HN 0.809 nan 8.290 nan 0.000 0.492 7 K N 0.851 121.269 120.400 0.031 0.000 2.270 7 K HA 0.703 5.023 4.320 -0.000 0.000 0.255 7 K C -1.646 174.973 176.600 0.031 0.000 0.936 7 K CA -0.690 55.582 56.287 -0.025 0.000 0.809 7 K CB 1.633 34.076 32.500 -0.096 0.000 1.131 7 K HN 0.733 nan 8.250 nan 0.000 0.427 8 Y N -1.455 118.842 120.300 -0.004 0.000 2.782 8 Y HA 0.351 4.901 4.550 0.000 0.000 0.329 8 Y C -0.611 175.287 175.900 -0.003 0.000 1.192 8 Y CA -1.592 56.505 58.100 -0.004 0.000 1.216 8 Y CB -0.324 38.135 38.460 -0.001 0.000 1.447 8 Y HN 0.691 nan 8.280 nan 0.000 0.616 9 D N 1.005 121.520 120.400 0.192 0.000 2.383 9 D HA -0.059 4.581 4.640 -0.000 0.000 0.275 9 D C 0.777 177.053 176.300 -0.040 0.000 1.344 9 D CA 0.354 54.395 54.000 0.069 0.000 0.984 9 D CB -0.352 40.521 40.800 0.121 0.000 1.104 9 D HN 0.753 nan 8.370 nan 0.000 0.524 10 N N 1.716 120.398 118.700 -0.029 0.000 1.980 10 N HA -0.301 4.439 4.740 -0.000 0.000 0.218 10 N C 0.516 176.017 175.510 -0.016 0.000 1.120 10 N CA 2.058 55.098 53.050 -0.016 0.000 0.926 10 N CB -0.866 37.615 38.487 -0.009 0.000 1.266 10 N HN 0.597 nan 8.380 nan 0.000 0.651 11 G N -1.570 106.573 108.800 -1.095 0.000 3.247 11 G HA2 0.685 4.645 3.960 -0.000 0.000 0.199 11 G HA3 0.685 4.645 3.960 -0.000 0.000 0.199 11 G C -0.917 173.453 174.900 -0.884 0.000 1.172 11 G CA -0.048 44.584 45.100 -0.780 0.000 0.844 11 G HN 0.835 nan 8.290 nan 0.000 0.619 12 V N -2.165 117.547 119.914 -0.335 0.000 3.049 12 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 12 V C 0.014 176.217 176.094 0.182 0.000 1.148 12 V CA -0.785 61.480 62.300 -0.058 0.000 0.990 12 V CB 1.729 33.536 31.823 -0.027 0.000 1.039 12 V HN 0.714 nan 8.190 nan 0.000 0.430 13 I N 1.354 122.045 120.570 0.201 0.000 4.197 13 I HA 0.411 4.581 4.170 -0.000 0.000 0.307 13 I C -0.265 175.908 176.117 0.094 0.000 1.236 13 I CA 0.473 61.869 61.300 0.159 0.000 1.321 13 I CB 1.046 39.135 38.000 0.148 0.000 1.309 13 I HN 0.439 nan 8.210 nan 0.000 0.450 14 I N 0.965 121.537 120.570 0.003 0.000 2.802 14 I HA 0.731 4.901 4.170 -0.000 0.000 0.298 14 I C -0.493 175.639 176.117 0.025 0.000 1.176 14 I CA -0.761 60.545 61.300 0.010 0.000 1.025 14 I CB 1.639 39.629 38.000 -0.018 0.000 1.243 14 I HN 0.135 nan 8.210 nan 0.000 0.424 15 A N 3.111 125.960 122.820 0.048 0.000 2.621 15 A HA 0.662 4.982 4.320 -0.000 0.000 0.413 15 A C -1.793 175.837 177.584 0.077 0.000 0.733 15 A CA -0.188 51.890 52.037 0.069 0.000 0.506 15 A CB -0.407 18.644 19.000 0.085 0.000 2.054 15 A HN 2.169 nan 8.150 nan 0.000 0.439 16 A N 0.808 123.705 122.820 0.128 0.000 2.547 16 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 16 A C -0.730 176.968 177.584 0.191 0.000 1.062 16 A CA 0.229 52.341 52.037 0.126 0.000 0.748 16 A CB 0.909 19.985 19.000 0.126 0.000 1.288 16 A HN 2.163 nan 8.150 nan 0.000 0.396 17 D N 2.756 123.255 120.400 0.165 0.000 2.736 17 D HA 0.291 4.931 4.640 -0.000 0.000 0.228 17 D C 1.135 177.546 176.300 0.186 0.000 1.077 17 D CA 1.120 55.251 54.000 0.218 0.000 1.096 17 D CB -1.089 39.806 40.800 0.158 0.000 1.138 17 D HN 1.589 nan 8.370 nan 0.000 0.461 18 T N -1.739 112.846 114.554 0.051 0.000 13.950 18 T HA -0.392 3.958 4.350 -0.000 0.000 0.419 18 T C 0.487 175.215 174.700 0.047 0.000 1.441 18 T CA 0.588 62.717 62.100 0.048 0.000 2.339 18 T CB -1.694 67.206 68.868 0.054 0.000 2.770 18 T HN 0.551 nan 8.240 nan 0.000 0.374 19 L N 3.886 125.201 121.223 0.155 0.000 2.832 19 L HA 0.366 4.706 4.340 -0.000 0.000 0.334 19 L C 0.977 177.956 176.870 0.182 0.000 1.254 19 L CA 1.557 56.493 54.840 0.160 0.000 0.844 19 L CB -0.435 41.712 42.059 0.145 0.000 1.090 19 L HN 1.296 nan 8.230 nan 0.000 0.550 20 G N 4.001 112.932 108.800 0.219 0.000 3.114 20 G HA2 0.517 4.477 3.960 -0.000 0.000 0.320 20 G HA3 0.517 4.477 3.960 -0.000 0.000 0.320 20 G C -0.565 174.463 174.900 0.214 0.000 1.453 20 G CA -0.243 45.025 45.100 0.281 0.000 1.084 20 G HN 0.764 nan 8.290 nan 0.000 0.516 21 S N 0.618 116.418 115.700 0.166 0.000 2.617 21 S HA 0.371 4.841 4.470 -0.000 0.000 0.269 21 S C -0.869 173.832 174.600 0.168 0.000 1.292 21 S CA -0.226 58.049 58.200 0.124 0.000 1.010 21 S CB 1.299 64.564 63.200 0.108 0.000 0.944 21 S HN 0.581 nan 8.310 nan 0.000 0.536 22 Y N 1.240 121.523 120.300 -0.028 0.000 2.705 22 Y HA 0.479 5.029 4.550 -0.000 0.000 0.355 22 Y C 0.643 176.527 175.900 -0.026 0.000 1.039 22 Y CA 0.549 58.630 58.100 -0.030 0.000 1.233 22 Y CB -0.255 38.151 38.460 -0.089 0.000 1.103 22 Y HN 1.012 nan 8.280 nan 0.000 0.624 23 G N 2.087 110.837 108.800 -0.083 0.000 2.536 23 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.280 23 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.280 23 G C 0.996 175.907 174.900 0.018 0.000 1.152 23 G CA 0.495 45.553 45.100 -0.069 0.000 0.970 23 G HN 1.158 nan 8.290 nan 0.000 0.549 24 S N -0.277 115.443 115.700 0.033 0.000 2.556 24 S HA 0.499 4.969 4.470 -0.000 0.000 0.216 24 S C 0.858 175.484 174.600 0.044 0.000 0.970 24 S CA 1.021 59.244 58.200 0.038 0.000 0.912 24 S CB 0.458 63.675 63.200 0.027 0.000 0.790 24 S HN 1.450 nan 8.310 nan 0.000 0.504 25 L N 2.838 124.103 121.223 0.069 0.000 2.315 25 L HA 0.421 4.761 4.340 -0.000 0.000 0.283 25 L C -0.176 176.701 176.870 0.011 0.000 1.089 25 L CA -0.395 54.468 54.840 0.038 0.000 0.833 25 L CB 0.226 42.312 42.059 0.047 0.000 1.170 25 L HN 0.256 nan 8.230 nan 0.000 0.442 26 L N 6.512 127.730 121.223 -0.008 0.000 2.416 26 L HA 0.208 4.548 4.340 -0.000 0.000 0.243 26 L C 1.693 178.512 176.870 -0.085 0.000 1.373 26 L CA 0.012 54.849 54.840 -0.006 0.000 1.227 26 L CB -0.757 41.316 42.059 0.023 0.000 1.428 26 L HN 0.786 nan 8.230 nan 0.000 0.425 27 R N 1.394 121.771 120.500 -0.205 0.000 2.070 27 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 27 R C -0.010 175.934 176.300 -0.594 0.000 1.137 27 R CA 1.390 57.169 56.100 -0.535 0.000 0.945 27 R CB 0.209 29.937 30.300 -0.953 0.000 0.845 27 R HN 0.220 nan 8.270 nan 0.000 0.430 28 F N -0.992 118.985 119.950 0.046 0.000 2.480 28 F HA 0.324 4.851 4.527 0.000 0.000 0.329 28 F C 0.355 176.187 175.800 0.053 0.000 1.091 28 F CA -0.972 57.053 58.000 0.041 0.000 0.972 28 F CB 1.859 40.886 39.000 0.045 0.000 1.150 28 F HN -0.100 nan 8.300 nan 0.000 0.467 29 N N -0.073 118.768 118.700 0.235 0.000 2.159 29 N HA 0.182 4.922 4.740 -0.000 0.000 0.217 29 N C 0.902 176.489 175.510 0.128 0.000 1.223 29 N CA 0.007 53.149 53.050 0.152 0.000 0.896 29 N CB 0.960 39.510 38.487 0.105 0.000 1.064 29 N HN 0.784 nan 8.380 nan 0.000 0.518 30 G N 0.383 109.261 108.800 0.130 0.000 4.098 30 G HA2 0.268 4.228 3.960 -0.000 0.000 0.300 30 G HA3 0.268 4.228 3.960 -0.000 0.000 0.300 30 G C -0.495 174.453 174.900 0.080 0.000 1.187 30 G CA -0.111 45.041 45.100 0.086 0.000 0.964 30 G HN -0.021 nan 8.290 nan 0.000 0.559 31 V N 1.018 120.998 119.914 0.109 0.000 2.368 31 V HA 0.261 4.381 4.120 -0.000 0.000 0.266 31 V C -0.089 176.073 176.094 0.113 0.000 1.045 31 V CA -0.838 61.523 62.300 0.102 0.000 0.899 31 V CB 1.183 33.086 31.823 0.134 0.000 1.006 31 V HN 0.367 nan 8.190 nan 0.000 0.470 32 E N 4.842 125.103 120.200 0.102 0.000 2.194 32 E HA 0.308 4.658 4.350 -0.000 0.000 0.284 32 E C 0.545 177.228 176.600 0.139 0.000 1.035 32 E CA -0.077 56.406 56.400 0.139 0.000 0.836 32 E CB 0.694 30.470 29.700 0.127 0.000 1.070 32 E HN 0.505 nan 8.360 nan 0.000 0.401 33 R N 4.019 124.617 120.500 0.163 0.000 2.509 33 R HA 0.296 4.636 4.340 -0.000 0.000 0.300 33 R C -0.242 176.156 176.300 0.163 0.000 0.985 33 R CA -0.180 56.008 56.100 0.146 0.000 1.092 33 R CB 0.314 30.698 30.300 0.139 0.000 1.237 33 R HN 0.381 nan 8.270 nan 0.000 0.546 34 L N 2.274 123.632 121.223 0.225 0.000 2.294 34 L HA 0.431 4.771 4.340 -0.000 0.000 0.283 34 L C -0.591 176.453 176.870 0.290 0.000 1.015 34 L CA -0.838 54.163 54.840 0.268 0.000 0.831 34 L CB 1.613 43.852 42.059 0.300 0.000 1.217 34 L HN -0.075 nan 8.230 nan 0.000 0.420 35 I N 5.146 125.830 120.570 0.191 0.000 2.306 35 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 35 I C -2.262 173.929 176.117 0.123 0.000 1.036 35 I CA -2.744 58.629 61.300 0.122 0.000 1.221 35 I CB 0.814 38.863 38.000 0.080 0.000 1.385 35 I HN 0.222 nan 8.210 nan 0.000 0.472 36 P HA 0.281 nan 4.420 nan 0.000 0.285 36 P C -0.565 176.752 177.300 0.028 0.000 1.259 36 P CA -0.329 62.822 63.100 0.085 0.000 0.794 36 P CB 1.273 32.997 31.700 0.041 0.000 0.940 37 V N 3.683 123.616 119.914 0.032 0.000 2.325 37 V HA 0.622 4.742 4.120 -0.000 0.000 0.280 37 V C 0.873 176.963 176.094 -0.006 0.000 1.016 37 V CA 0.367 62.669 62.300 0.003 0.000 0.818 37 V CB 0.243 32.069 31.823 0.004 0.000 1.019 37 V HN 1.002 nan 8.190 nan 0.000 0.434 38 G N 5.453 114.243 108.800 -0.017 0.000 2.512 38 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 38 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 38 G C 0.078 174.976 174.900 -0.003 0.000 1.199 38 G CA 0.520 45.609 45.100 -0.018 0.000 0.941 38 G HN 1.064 nan 8.290 nan 0.000 0.569 39 D N -0.398 120.001 120.400 -0.002 0.000 2.563 39 D HA 0.171 4.811 4.640 -0.000 0.000 0.237 39 D C 0.856 177.164 176.300 0.014 0.000 1.282 39 D CA 0.689 54.697 54.000 0.013 0.000 0.816 39 D CB -1.025 39.781 40.800 0.009 0.000 1.066 39 D HN 0.865 nan 8.370 nan 0.000 0.501 40 N N -1.157 117.544 118.700 0.001 0.000 2.118 40 N HA 0.074 4.814 4.740 -0.000 0.000 0.226 40 N C -0.648 174.860 175.510 -0.004 0.000 1.305 40 N CA -0.413 52.632 53.050 -0.008 0.000 0.890 40 N CB 0.878 39.340 38.487 -0.041 0.000 1.118 40 N HN -0.152 nan 8.380 nan 0.000 0.511 41 T N 0.855 115.417 114.554 0.013 0.000 2.912 41 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 41 T C -1.159 173.587 174.700 0.075 0.000 1.052 41 T CA -0.468 61.650 62.100 0.030 0.000 0.996 41 T CB 2.926 71.789 68.868 -0.008 0.000 1.070 41 T HN -0.109 nan 8.240 nan 0.000 0.465 42 V N 2.708 122.686 119.914 0.106 0.000 2.638 42 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 42 V C -0.653 175.525 176.094 0.140 0.000 1.052 42 V CA -0.772 61.613 62.300 0.142 0.000 0.885 42 V CB 2.141 34.062 31.823 0.164 0.000 0.999 42 V HN 0.766 nan 8.190 nan 0.000 0.424 43 V N 3.649 123.647 119.914 0.139 0.000 2.357 43 V HA 0.672 4.792 4.120 -0.000 0.000 0.284 43 V C 0.720 176.892 176.094 0.130 0.000 1.018 43 V CA -0.369 62.010 62.300 0.132 0.000 0.841 43 V CB 1.569 33.459 31.823 0.111 0.000 0.991 43 V HN 0.953 nan 8.190 nan 0.000 0.437 44 G N 5.361 114.235 108.800 0.124 0.000 2.322 44 G HA2 0.716 4.676 3.960 -0.000 0.000 0.309 44 G HA3 0.716 4.676 3.960 -0.000 0.000 0.309 44 G C -0.748 174.210 174.900 0.097 0.000 1.121 44 G CA -0.381 44.789 45.100 0.117 0.000 0.886 44 G HN 0.617 nan 8.290 nan 0.000 0.447 45 I N 1.813 122.442 120.570 0.097 0.000 2.509 45 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 45 I C 0.205 176.381 176.117 0.098 0.000 1.020 45 I CA -0.701 60.647 61.300 0.081 0.000 1.088 45 I CB 2.394 40.441 38.000 0.078 0.000 1.267 45 I HN 0.582 nan 8.210 nan 0.000 0.430 46 S N 3.589 119.345 115.700 0.093 0.000 2.599 46 S HA 1.008 5.478 4.470 -0.000 0.000 0.294 46 S C -0.175 174.505 174.600 0.133 0.000 1.094 46 S CA -0.042 58.232 58.200 0.122 0.000 0.931 46 S CB 2.353 65.635 63.200 0.136 0.000 1.093 46 S HN 1.310 nan 8.310 nan 0.000 0.488 47 G N 1.297 110.197 108.800 0.168 0.000 2.384 47 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.200 47 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.200 47 G C -0.946 174.072 174.900 0.197 0.000 1.205 47 G CA -0.174 45.058 45.100 0.221 0.000 1.116 47 G HN 1.116 nan 8.290 nan 0.000 0.547 48 D N 0.940 121.474 120.400 0.223 0.000 2.412 48 D HA 0.324 4.964 4.640 -0.000 0.000 0.257 48 D C 2.021 178.401 176.300 0.133 0.000 1.217 48 D CA -0.198 53.890 54.000 0.148 0.000 0.897 48 D CB 0.203 41.087 40.800 0.139 0.000 1.132 48 D HN 0.369 nan 8.370 nan 0.000 0.493 49 I N 2.892 123.538 120.570 0.125 0.000 2.286 49 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 49 I C 2.359 178.534 176.117 0.096 0.000 1.115 49 I CA 1.044 62.414 61.300 0.117 0.000 1.392 49 I CB -1.249 36.830 38.000 0.132 0.000 1.065 49 I HN 0.554 nan 8.210 nan 0.000 0.418 50 S N 0.581 116.335 115.700 0.090 0.000 2.382 50 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 50 S C 1.599 176.255 174.600 0.094 0.000 1.027 50 S CA 1.413 59.658 58.200 0.075 0.000 0.991 50 S CB -0.313 62.922 63.200 0.059 0.000 0.823 50 S HN 0.347 nan 8.310 nan 0.000 0.469 51 D N 1.042 121.503 120.400 0.102 0.000 2.149 51 D HA 0.007 4.647 4.640 -0.000 0.000 0.201 51 D C 1.873 178.265 176.300 0.152 0.000 0.972 51 D CA 1.080 55.155 54.000 0.125 0.000 0.835 51 D CB -0.407 40.468 40.800 0.124 0.000 0.966 51 D HN 0.487 nan 8.370 nan 0.000 0.476 52 M N 0.415 120.087 119.600 0.121 0.000 2.086 52 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 52 M C 1.839 178.194 176.300 0.091 0.000 1.067 52 M CA 1.522 56.883 55.300 0.102 0.000 1.116 52 M CB 0.004 32.661 32.600 0.096 0.000 1.348 52 M HN -0.072 nan 8.290 nan 0.000 0.407 53 Q N -1.306 118.548 119.800 0.090 0.000 2.170 53 Q HA -0.268 4.072 4.340 -0.000 0.000 0.203 53 Q C 1.909 177.957 176.000 0.081 0.000 0.976 53 Q CA 1.976 57.820 55.803 0.068 0.000 0.858 53 Q CB -0.493 28.277 28.738 0.054 0.000 0.907 53 Q HN 0.715 nan 8.270 nan 0.000 0.433 54 H N 0.951 120.038 119.070 0.028 0.000 2.326 54 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 54 H C 1.858 177.206 175.328 0.034 0.000 1.081 54 H CA 1.440 57.505 56.048 0.028 0.000 1.334 54 H CB -0.011 29.768 29.762 0.028 0.000 1.385 54 H HN 0.098 nan 8.280 nan 0.000 0.504 55 I N 0.651 121.235 120.570 0.023 0.000 2.264 55 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 55 I C 2.302 178.396 176.117 -0.039 0.000 1.111 55 I CA 1.488 62.772 61.300 -0.026 0.000 1.382 55 I CB -0.728 37.298 38.000 0.043 0.000 1.060 55 I HN 0.515 nan 8.210 nan 0.000 0.418 56 E N 0.958 121.150 120.200 -0.014 0.000 2.051 56 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 56 E C 2.384 178.957 176.600 -0.044 0.000 0.991 56 E CA 1.163 57.556 56.400 -0.012 0.000 0.799 56 E CB -0.019 29.683 29.700 0.004 0.000 0.748 56 E HN 0.309 nan 8.360 nan 0.000 0.449 57 R N 0.385 120.840 120.500 -0.076 0.000 2.096 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 57 R C 2.440 178.675 176.300 -0.110 0.000 1.127 57 R CA 0.837 56.884 56.100 -0.089 0.000 0.968 57 R CB -0.112 30.134 30.300 -0.091 0.000 0.861 57 R HN 0.194 nan 8.270 nan 0.000 0.440 58 L N 0.451 121.580 121.223 -0.157 0.000 2.046 58 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 58 L C 2.387 179.243 176.870 -0.023 0.000 1.077 58 L CA 1.256 56.052 54.840 -0.073 0.000 0.747 58 L CB -0.428 41.622 42.059 -0.016 0.000 0.896 58 L HN 0.288 nan 8.230 nan 0.000 0.432 59 L N -0.380 120.836 121.223 -0.012 0.000 2.046 59 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 59 L C 2.621 179.452 176.870 -0.065 0.000 1.077 59 L CA 1.339 56.166 54.840 -0.022 0.000 0.747 59 L CB -0.450 41.613 42.059 0.008 0.000 0.896 59 L HN 0.218 nan 8.230 nan 0.000 0.432 60 K N -0.045 120.317 120.400 -0.062 0.000 2.147 60 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 60 K C 1.583 178.123 176.600 -0.100 0.000 1.049 60 K CA 1.638 57.882 56.287 -0.073 0.000 0.936 60 K CB -0.150 32.315 32.500 -0.059 0.000 0.722 60 K HN 0.264 nan 8.250 nan 0.000 0.446 61 D N 0.922 121.260 120.400 -0.104 0.000 2.149 61 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 61 D C 1.722 177.910 176.300 -0.187 0.000 0.972 61 D CA 0.545 54.468 54.000 -0.128 0.000 0.835 61 D CB 0.019 40.763 40.800 -0.095 0.000 0.966 61 D HN 0.020 nan 8.370 nan 0.000 0.476 62 L N 0.241 121.340 121.223 -0.208 0.000 2.079 62 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 62 L C 2.055 178.793 176.870 -0.220 0.000 1.081 62 L CA 0.890 55.563 54.840 -0.279 0.000 0.752 62 L CB -0.069 41.787 42.059 -0.339 0.000 0.896 62 L HN 0.012 nan 8.230 nan 0.000 0.433 63 V N -0.569 119.242 119.914 -0.172 0.000 2.261 63 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 63 V C 2.528 178.497 176.094 -0.208 0.000 1.047 63 V CA 2.381 64.591 62.300 -0.150 0.000 1.015 63 V CB -0.672 31.086 31.823 -0.108 0.000 0.642 63 V HN 0.496 nan 8.190 nan 0.000 0.446 64 T N -0.629 113.779 114.554 -0.243 0.000 2.665 64 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 64 T C 1.908 176.180 174.700 -0.713 0.000 1.035 64 T CA 2.029 63.907 62.100 -0.371 0.000 1.151 64 T CB -0.240 68.450 68.868 -0.298 0.000 0.862 64 T HN 0.470 nan 8.240 nan 0.000 0.438 65 E N 1.066 120.910 120.200 -0.594 0.000 2.077 65 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 65 E C 2.048 178.418 176.600 -0.384 0.000 0.989 65 E CA 1.021 57.056 56.400 -0.607 0.000 0.800 65 E CB -0.305 29.233 29.700 -0.270 0.000 0.746 65 E HN 0.426 nan 8.360 nan 0.000 0.452 66 N N -0.536 118.007 118.700 -0.262 0.000 2.364 66 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 66 N C 1.277 176.720 175.510 -0.110 0.000 1.022 66 N CA 1.216 54.177 53.050 -0.148 0.000 0.883 66 N CB -0.107 38.312 38.487 -0.114 0.000 0.965 66 N HN 0.204 nan 8.380 nan 0.000 0.438 67 A N -0.922 121.794 122.820 -0.173 0.000 2.119 67 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 67 A C 0.459 178.070 177.584 0.046 0.000 1.152 67 A CA 0.260 52.248 52.037 -0.081 0.000 0.708 67 A CB -0.608 18.330 19.000 -0.104 0.000 0.805 67 A HN 0.372 nan 8.150 nan 0.000 0.460 68 Y N 0.809 121.093 120.300 -0.028 0.000 2.570 68 Y HA 0.120 4.670 4.550 0.000 0.000 0.358 68 Y C 1.009 176.895 175.900 -0.023 0.000 1.185 68 Y CA -0.928 57.157 58.100 -0.025 0.000 1.299 68 Y CB -1.736 36.708 38.460 -0.028 0.000 1.219 68 Y HN 0.262 nan 8.280 nan 0.000 0.482 69 L N -0.884 120.346 121.223 0.012 0.000 4.414 69 L HA -0.333 4.007 4.340 -0.000 0.000 0.516 69 L C 1.055 177.931 176.870 0.011 0.000 0.964 69 L CA 0.594 55.441 54.840 0.011 0.000 0.946 69 L CB -1.507 40.560 42.059 0.014 0.000 1.848 69 L HN 0.390 nan 8.230 nan 0.000 1.064 70 A N -0.323 122.502 122.820 0.007 0.000 2.526 70 A HA 0.426 4.746 4.320 -0.000 0.000 0.287 70 A C 0.952 178.535 177.584 -0.002 0.000 1.232 70 A CA 1.099 53.136 52.037 0.001 0.000 0.900 70 A CB -0.034 18.962 19.000 -0.007 0.000 1.077 70 A HN 0.640 nan 8.150 nan 0.000 0.535 71 A N 2.521 125.375 122.820 0.056 0.000 1.869 71 A HA 0.659 4.979 4.320 -0.000 0.000 0.147 71 A C 1.285 178.914 177.584 0.076 0.000 1.424 71 A CA 0.877 52.935 52.037 0.036 0.000 1.956 71 A CB -1.086 17.915 19.000 0.001 0.000 1.927 71 A HN 2.299 nan 8.150 nan 0.000 1.065 75 E N 2.978 122.948 120.200 -0.383 0.000 2.283 75 E HA 0.291 4.641 4.350 -0.000 0.000 0.271 75 E C -1.858 174.440 176.600 -0.504 0.000 1.031 75 E CA -1.713 54.278 56.400 -0.683 0.000 0.868 75 E CB 1.688 30.510 29.700 -1.462 0.000 1.094 75 E HN 0.256 nan 8.360 nan 0.000 0.401 76 P HA -0.164 nan 4.420 nan 0.000 0.215 76 P C 1.392 178.199 177.300 -0.823 0.000 1.153 76 P CA 1.710 64.493 63.100 -0.529 0.000 0.853 76 P CB 0.196 31.588 31.700 -0.513 0.000 0.788 77 S N -2.134 112.964 115.700 -1.003 0.000 2.399 77 S HA -0.219 4.251 4.470 -0.000 0.000 0.231 77 S C 1.810 176.375 174.600 -0.058 0.000 1.022 77 S CA 1.153 58.938 58.200 -0.690 0.000 0.983 77 S CB -1.678 61.347 63.200 -0.291 0.000 0.803 77 S HN 0.041 nan 8.310 nan 0.000 0.480 78 Y N 2.180 122.404 120.300 -0.128 0.000 2.133 78 Y HA 0.151 4.701 4.550 0.000 0.000 0.287 78 Y C 2.533 178.441 175.900 0.013 0.000 1.134 78 Y CA -0.385 57.695 58.100 -0.033 0.000 1.133 78 Y CB -1.137 37.289 38.460 -0.057 0.000 0.987 78 Y HN 0.223 nan 8.280 nan 0.000 0.502 79 I N -0.961 119.688 120.570 0.131 0.000 2.194 79 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 79 I C 2.377 178.602 176.117 0.180 0.000 1.093 79 I CA 1.947 63.322 61.300 0.125 0.000 1.355 79 I CB -0.825 37.205 38.000 0.050 0.000 1.046 79 I HN 0.157 nan 8.210 nan 0.000 0.413 80 F N 2.197 122.160 119.950 0.021 0.000 2.084 80 F HA -0.222 4.305 4.527 -0.000 0.000 0.296 80 F C 2.538 178.407 175.800 0.115 0.000 1.111 80 F CA 1.857 59.914 58.000 0.094 0.000 1.224 80 F CB -0.193 38.926 39.000 0.199 0.000 0.991 80 F HN -0.091 nan 8.300 nan 0.000 0.471 81 E N -0.451 119.880 120.200 0.217 0.000 2.171 81 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 81 E C 1.955 178.550 176.600 -0.008 0.000 0.997 81 E CA 1.734 58.193 56.400 0.098 0.000 0.810 81 E CB -0.738 29.088 29.700 0.211 0.000 0.738 81 E HN 0.640 nan 8.360 nan 0.000 0.467 82 Y N 0.487 120.751 120.300 -0.060 0.000 2.070 82 Y HA -0.166 4.384 4.550 -0.000 0.000 0.279 82 Y C 1.887 177.714 175.900 -0.122 0.000 1.134 82 Y CA 1.917 59.977 58.100 -0.066 0.000 1.113 82 Y CB -0.619 37.819 38.460 -0.037 0.000 0.981 82 Y HN 0.024 nan 8.280 nan 0.000 0.487 83 L N 0.060 121.114 121.223 -0.283 0.000 2.043 83 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 83 L C 2.756 179.364 176.870 -0.436 0.000 1.075 83 L CA 1.371 55.971 54.840 -0.400 0.000 0.752 83 L CB -1.113 40.813 42.059 -0.221 0.000 0.891 83 L HN 0.418 nan 8.230 nan 0.000 0.432 84 A N -0.620 121.869 122.820 -0.553 0.000 1.933 84 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 84 A C 2.354 179.790 177.584 -0.246 0.000 1.175 84 A CA 2.212 53.960 52.037 -0.483 0.000 0.628 84 A CB -0.817 17.791 19.000 -0.653 0.000 0.814 84 A HN 0.380 nan 8.150 nan 0.000 0.444 85 T N -0.277 114.142 114.554 -0.226 0.000 2.708 85 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 85 T C 1.894 176.515 174.700 -0.131 0.000 1.037 85 T CA 1.666 63.693 62.100 -0.122 0.000 1.146 85 T CB -0.430 68.378 68.868 -0.100 0.000 0.865 85 T HN 0.161 nan 8.240 nan 0.000 0.435 86 V N 1.784 121.532 119.914 -0.276 0.000 2.295 86 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 86 V C 2.612 178.620 176.094 -0.145 0.000 1.049 86 V CA 1.388 63.541 62.300 -0.246 0.000 1.024 86 V CB -0.566 31.022 31.823 -0.392 0.000 0.648 86 V HN 0.427 nan 8.190 nan 0.000 0.447 87 M N -1.061 118.448 119.600 -0.152 0.000 2.080 87 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 87 M C 2.221 178.496 176.300 -0.041 0.000 1.068 87 M CA 1.943 57.180 55.300 -0.104 0.000 1.109 87 M CB -1.322 31.197 32.600 -0.134 0.000 1.342 87 M HN 0.496 nan 8.290 nan 0.000 0.405 88 Y N 0.918 121.141 120.300 -0.129 0.000 2.263 88 Y HA -0.192 4.358 4.550 -0.000 0.000 0.292 88 Y C 2.492 178.348 175.900 -0.073 0.000 1.130 88 Y CA 1.492 59.538 58.100 -0.090 0.000 1.179 88 Y CB 0.002 38.417 38.460 -0.075 0.000 0.998 88 Y HN 0.321 nan 8.280 nan 0.000 0.532 89 Q N -0.394 119.369 119.800 -0.063 0.000 2.084 89 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 89 Q C 2.233 178.144 176.000 -0.150 0.000 0.978 89 Q CA 1.150 56.884 55.803 -0.115 0.000 0.844 89 Q CB -0.053 28.655 28.738 -0.051 0.000 0.898 89 Q HN 0.335 nan 8.270 nan 0.000 0.426 90 R N 1.056 121.484 120.500 -0.120 0.000 2.075 90 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 90 R C 1.049 177.272 176.300 -0.128 0.000 1.126 90 R CA 0.824 56.863 56.100 -0.102 0.000 0.963 90 R CB -0.620 29.636 30.300 -0.073 0.000 0.858 90 R HN 0.200 nan 8.270 nan 0.000 0.435 91 R N 1.685 122.082 120.500 -0.172 0.000 2.606 91 R HA 0.048 4.388 4.340 -0.000 0.000 0.276 91 R C 0.283 176.446 176.300 -0.227 0.000 1.416 91 R CA 0.397 56.388 56.100 -0.182 0.000 1.064 91 R CB -0.118 30.073 30.300 -0.181 0.000 1.117 91 R HN -0.115 nan 8.270 nan 0.000 0.543 92 M N 2.278 121.836 119.600 -0.071 0.000 2.626 92 M HA 0.131 4.611 4.480 -0.000 0.000 0.262 92 M C -0.205 176.088 176.300 -0.011 0.000 1.256 92 M CA 0.181 55.457 55.300 -0.039 0.000 0.981 92 M CB -0.890 31.695 32.600 -0.024 0.000 1.492 92 M HN 0.785 nan 8.290 nan 0.000 0.474 93 N N 1.743 120.432 118.700 -0.019 0.000 2.726 93 N HA 0.213 4.953 4.740 -0.000 0.000 0.253 93 N C -2.890 172.623 175.510 0.005 0.000 1.530 93 N CA -1.063 51.993 53.050 0.009 0.000 0.772 93 N CB 1.995 40.478 38.487 -0.007 0.000 1.220 93 N HN -0.034 nan 8.380 nan 0.000 0.508 94 P HA 0.104 nan 4.420 nan 0.000 0.274 94 P C -0.483 176.853 177.300 0.060 0.000 1.246 94 P CA -0.277 62.818 63.100 -0.008 0.000 0.795 94 P CB 1.628 33.272 31.700 -0.094 0.000 1.006 95 L N 1.983 123.216 121.223 0.017 0.000 2.259 95 L HA 0.238 4.578 4.340 -0.000 0.000 0.288 95 L C 0.974 177.895 176.870 0.086 0.000 1.051 95 L CA -0.536 54.342 54.840 0.063 0.000 0.824 95 L CB 0.252 42.330 42.059 0.031 0.000 1.206 95 L HN 0.486 nan 8.230 nan 0.000 0.429 96 W N 5.572 126.864 121.300 -0.012 0.000 1.160 96 W HA 0.024 4.684 4.660 -0.000 0.000 0.525 96 W C -0.465 176.058 176.519 0.007 0.000 0.583 96 W CA 0.139 57.484 57.345 -0.001 0.000 2.494 96 W CB -0.262 29.201 29.460 0.005 0.000 1.262 96 W HN 0.656 nan 8.180 nan 0.000 0.206 97 N N 0.882 119.596 118.700 0.022 0.000 2.697 97 N HA 0.686 5.426 4.740 -0.000 0.000 0.272 97 N C -1.327 174.130 175.510 -0.088 0.000 1.381 97 N CA -0.782 52.280 53.050 0.019 0.000 0.797 97 N CB 1.543 40.046 38.487 0.027 0.000 1.523 97 N HN -0.024 nan 8.380 nan 0.000 0.518 98 A N 0.743 123.517 122.820 -0.077 0.000 2.353 98 A HA 0.734 5.054 4.320 -0.000 0.000 0.299 98 A C -1.159 176.307 177.584 -0.198 0.000 1.089 98 A CA -0.425 51.487 52.037 -0.209 0.000 0.736 98 A CB 0.164 19.156 19.000 -0.015 0.000 1.195 98 A HN 0.596 nan 8.150 nan 0.000 0.447 99 I N 2.693 123.051 120.570 -0.355 0.000 2.569 99 I HA 0.502 4.672 4.170 -0.000 0.000 0.296 99 I C -0.735 175.318 176.117 -0.105 0.000 1.028 99 I CA -0.545 60.660 61.300 -0.159 0.000 1.082 99 I CB 2.105 40.042 38.000 -0.105 0.000 1.264 99 I HN 0.484 nan 8.210 nan 0.000 0.429 100 I N 5.884 126.488 120.570 0.057 0.000 2.439 100 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 100 I C -0.726 175.499 176.117 0.181 0.000 1.021 100 I CA -0.815 60.572 61.300 0.144 0.000 1.091 100 I CB 2.144 40.241 38.000 0.161 0.000 1.242 100 I HN 0.168 nan 8.210 nan 0.000 0.439 101 V N 5.865 125.939 119.914 0.266 0.000 2.364 101 V HA 0.586 4.706 4.120 -0.000 0.000 0.272 101 V C 0.426 176.698 176.094 0.298 0.000 1.036 101 V CA -0.321 62.166 62.300 0.311 0.000 0.880 101 V CB 1.286 33.408 31.823 0.499 0.000 0.991 101 V HN 0.816 nan 8.190 nan 0.000 0.460 102 A N 4.060 127.011 122.820 0.218 0.000 2.342 102 A HA 1.026 5.346 4.320 -0.000 0.000 0.323 102 A C 0.202 177.885 177.584 0.165 0.000 1.125 102 A CA 0.115 52.262 52.037 0.184 0.000 0.785 102 A CB 1.722 20.794 19.000 0.119 0.000 1.221 102 A HN 1.305 nan 8.150 nan 0.000 0.463 103 G N -0.755 108.144 108.800 0.164 0.000 2.349 103 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 103 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 103 G C -1.895 173.049 174.900 0.073 0.000 1.380 103 G CA -0.220 44.934 45.100 0.090 0.000 0.811 103 G HN 1.223 nan 8.290 nan 0.000 0.519 104 V N 1.481 121.403 119.914 0.014 0.000 2.487 104 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 104 V C 0.759 176.829 176.094 -0.041 0.000 1.028 104 V CA -0.663 61.633 62.300 -0.007 0.000 0.860 104 V CB 1.461 33.270 31.823 -0.023 0.000 0.991 104 V HN 0.771 nan 8.190 nan 0.000 0.427 105 Q N 3.694 123.471 119.800 -0.037 0.000 1.941 105 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 105 Q C 2.165 178.121 176.000 -0.073 0.000 0.982 105 Q CA 1.906 57.657 55.803 -0.087 0.000 0.839 105 Q CB -0.498 28.208 28.738 -0.053 0.000 0.904 105 Q HN 0.982 nan 8.270 nan 0.000 0.427 106 G N 1.374 110.161 108.800 -0.022 0.000 2.509 106 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 106 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 106 G C 0.061 174.944 174.900 -0.028 0.000 1.124 106 G CA 0.132 45.218 45.100 -0.023 0.000 0.776 106 G HN 0.215 nan 8.290 nan 0.000 0.547 107 D N 0.693 121.081 120.400 -0.020 0.000 2.472 107 D HA 0.247 4.887 4.640 -0.000 0.000 0.237 107 D C 0.480 176.773 176.300 -0.011 0.000 1.141 107 D CA 0.377 54.368 54.000 -0.016 0.000 0.875 107 D CB 0.677 41.479 40.800 0.003 0.000 1.192 107 D HN 0.187 nan 8.370 nan 0.000 0.450 108 Q N 0.738 120.516 119.800 -0.037 0.000 2.288 108 Q HA 0.432 4.772 4.340 -0.000 0.000 0.254 108 Q C -0.763 175.245 176.000 0.014 0.000 0.932 108 Q CA -0.172 55.604 55.803 -0.044 0.000 0.902 108 Q CB 0.876 29.541 28.738 -0.120 0.000 1.203 108 Q HN 0.385 nan 8.270 nan 0.000 0.415 109 F N 2.972 122.863 119.950 -0.098 0.000 2.493 109 F HA 0.611 5.138 4.527 -0.000 0.000 0.329 109 F C -1.682 174.062 175.800 -0.094 0.000 1.126 109 F CA -1.114 56.825 58.000 -0.101 0.000 0.937 109 F CB 0.942 39.884 39.000 -0.098 0.000 1.146 109 F HN 0.440 nan 8.300 nan 0.000 0.442 110 L N 7.113 127.963 121.223 -0.622 0.000 2.555 110 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 110 L C -1.294 175.223 176.870 -0.589 0.000 0.972 110 L CA -0.169 54.444 54.840 -0.378 0.000 0.876 110 L CB 1.376 43.325 42.059 -0.182 0.000 1.216 110 L HN 0.756 nan 8.230 nan 0.000 0.415 111 R N 2.768 122.953 120.500 -0.524 0.000 2.740 111 R HA 0.502 4.842 4.340 -0.000 0.000 0.273 111 R C -2.022 174.213 176.300 -0.109 0.000 0.998 111 R CA -0.718 55.053 56.100 -0.549 0.000 0.900 111 R CB 2.046 31.571 30.300 -1.292 0.000 1.223 111 R HN 0.589 nan 8.270 nan 0.000 0.466 112 Y N 2.544 122.737 120.300 -0.178 0.000 2.468 112 Y HA 0.718 5.268 4.550 -0.000 0.000 0.342 112 Y C -1.616 174.273 175.900 -0.017 0.000 1.021 112 Y CA -0.777 57.271 58.100 -0.087 0.000 1.079 112 Y CB 2.013 40.290 38.460 -0.304 0.000 1.226 112 Y HN 0.339 nan 8.280 nan 0.000 0.460 113 V N 6.150 125.835 119.914 -0.383 0.000 2.851 113 V HA 0.481 4.601 4.120 -0.000 0.000 0.307 113 V C -1.765 173.951 176.094 -0.631 0.000 1.129 113 V CA -0.429 61.669 62.300 -0.337 0.000 0.932 113 V CB 1.815 33.499 31.823 -0.232 0.000 1.024 113 V HN 1.060 nan 8.190 nan 0.000 0.426 114 N N 4.446 122.910 118.700 -0.393 0.000 3.091 114 N HA 0.417 5.157 4.740 -0.000 0.000 0.329 114 N C 0.918 176.317 175.510 -0.185 0.000 1.430 114 N CA -0.303 52.562 53.050 -0.310 0.000 0.755 114 N CB 0.691 39.076 38.487 -0.169 0.000 1.626 114 N HN 0.722 nan 8.380 nan 0.000 0.614 115 L N -2.217 118.882 121.223 -0.207 0.000 2.261 115 L HA 0.078 4.418 4.340 -0.000 0.000 0.216 115 L C 1.055 177.818 176.870 -0.179 0.000 1.114 115 L CA 1.382 56.082 54.840 -0.234 0.000 0.777 115 L CB -0.521 41.274 42.059 -0.440 0.000 0.910 115 L HN 0.428 nan 8.230 nan 0.000 0.440 116 L N 0.517 121.669 121.223 -0.119 0.000 2.492 116 L HA 0.226 4.566 4.340 -0.000 0.000 0.223 116 L C 1.710 178.619 176.870 0.066 0.000 1.132 116 L CA 0.646 55.460 54.840 -0.044 0.000 0.850 116 L CB -0.356 41.699 42.059 -0.007 0.000 0.966 116 L HN 0.661 nan 8.230 nan 0.000 0.454 117 G N -0.109 108.723 108.800 0.053 0.000 2.175 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 117 G C 0.266 175.218 174.900 0.086 0.000 0.982 117 G CA 0.016 45.200 45.100 0.140 0.000 0.641 117 G HN 0.080 nan 8.290 nan 0.000 0.527 118 V N 1.949 121.915 119.914 0.085 0.000 2.637 118 V HA 0.602 4.722 4.120 -0.000 0.000 0.296 118 V C 0.972 177.118 176.094 0.087 0.000 1.046 118 V CA 0.891 63.258 62.300 0.113 0.000 1.066 118 V CB 1.246 33.181 31.823 0.187 0.000 0.968 118 V HN 0.955 nan 8.190 nan 0.000 0.483 119 T N 2.294 116.908 114.554 0.100 0.000 2.903 119 T HA 0.851 5.201 4.350 -0.000 0.000 0.299 119 T C -1.113 173.642 174.700 0.092 0.000 1.093 119 T CA -0.687 61.464 62.100 0.085 0.000 1.002 119 T CB 2.108 71.142 68.868 0.277 0.000 1.127 119 T HN 0.906 nan 8.240 nan 0.000 0.488 120 Y N -2.022 118.369 120.300 0.151 0.000 2.687 120 Y HA 0.776 5.326 4.550 -0.000 0.000 0.338 120 Y C -1.102 174.748 175.900 -0.084 0.000 1.189 120 Y CA -1.309 56.788 58.100 -0.004 0.000 1.097 120 Y CB 0.663 39.091 38.460 -0.053 0.000 1.342 120 Y HN 0.752 nan 8.280 nan 0.000 0.461 121 S N 0.930 116.687 115.700 0.095 0.000 2.568 121 S HA 0.873 5.343 4.470 -0.000 0.000 0.293 121 S C -1.193 173.389 174.600 -0.029 0.000 1.089 121 S CA -0.557 57.613 58.200 -0.050 0.000 0.945 121 S CB 1.865 64.944 63.200 -0.202 0.000 1.077 121 S HN 0.876 nan 8.310 nan 0.000 0.485 122 S N 1.028 116.694 115.700 -0.057 0.000 2.552 122 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 122 S C -2.508 172.052 174.600 -0.066 0.000 1.150 122 S CA -1.081 57.081 58.200 -0.064 0.000 0.849 122 S CB 1.144 64.305 63.200 -0.065 0.000 1.113 122 S HN 0.315 nan 8.310 nan 0.000 0.458 123 P HA -0.008 nan 4.420 nan 0.000 0.218 123 P C 0.296 177.577 177.300 -0.032 0.000 1.146 123 P CA 1.394 64.464 63.100 -0.049 0.000 0.813 123 P CB -0.016 31.661 31.700 -0.038 0.000 0.778 124 T N -3.319 111.217 114.554 -0.029 0.000 2.900 124 T HA 0.695 5.045 4.350 -0.000 0.000 0.295 124 T C -1.029 173.667 174.700 -0.008 0.000 1.044 124 T CA -0.869 61.224 62.100 -0.011 0.000 0.995 124 T CB 1.394 70.256 68.868 -0.010 0.000 1.072 124 T HN -0.213 nan 8.240 nan 0.000 0.473 125 L N 1.327 122.562 121.223 0.020 0.000 2.482 125 L HA 0.846 5.186 4.340 -0.000 0.000 0.263 125 L C -0.593 176.322 176.870 0.074 0.000 0.957 125 L CA -1.130 53.741 54.840 0.051 0.000 0.836 125 L CB 2.180 44.298 42.059 0.099 0.000 1.324 125 L HN 1.124 nan 8.230 nan 0.000 0.406 126 A N 0.918 123.781 122.820 0.071 0.000 2.572 126 A HA 0.899 5.219 4.320 -0.000 0.000 0.295 126 A C -0.596 177.069 177.584 0.135 0.000 1.072 126 A CA -0.452 51.642 52.037 0.096 0.000 0.691 126 A CB 2.138 21.169 19.000 0.052 0.000 1.291 126 A HN 0.631 nan 8.150 nan 0.000 0.404 127 T N -1.165 113.503 114.554 0.190 0.000 2.940 127 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 127 T C 0.986 175.794 174.700 0.181 0.000 1.033 127 T CA 0.578 62.826 62.100 0.248 0.000 1.033 127 T CB 1.137 70.179 68.868 0.290 0.000 1.079 127 T HN 2.658 nan 8.240 nan 0.000 0.496 128 G N 1.378 110.280 108.800 0.171 0.000 2.651 128 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.315 128 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.315 128 G C 0.500 175.492 174.900 0.154 0.000 1.258 128 G CA 0.809 46.003 45.100 0.156 0.000 1.002 128 G HN 0.774 nan 8.290 nan 0.000 0.551 129 F N 2.495 122.556 119.950 0.184 0.000 2.161 129 F HA 0.055 4.582 4.527 -0.000 0.000 0.300 129 F C 2.974 178.866 175.800 0.154 0.000 1.089 129 F CA 2.445 60.567 58.000 0.203 0.000 1.282 129 F CB -0.649 38.432 39.000 0.134 0.000 1.010 129 F HN 0.508 nan 8.300 nan 0.000 0.485 130 G N -0.896 108.073 108.800 0.282 0.000 2.470 130 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 130 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 130 G C 1.846 176.793 174.900 0.079 0.000 1.121 130 G CA 0.724 45.922 45.100 0.163 0.000 0.766 130 G HN 0.478 nan 8.290 nan 0.000 0.553 131 A N 0.419 123.242 122.820 0.006 0.000 1.930 131 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 131 A C 2.066 179.503 177.584 -0.245 0.000 1.175 131 A CA 1.780 53.717 52.037 -0.167 0.000 0.627 131 A CB -0.476 18.342 19.000 -0.305 0.000 0.815 131 A HN 0.502 nan 8.150 nan 0.000 0.443 132 H N -1.570 117.512 119.070 0.020 0.000 2.415 132 H HA 0.220 4.776 4.556 -0.000 0.000 0.297 132 H C 1.959 177.325 175.328 0.062 0.000 1.048 132 H CA 1.574 57.633 56.048 0.020 0.000 1.365 132 H CB 0.038 29.794 29.762 -0.010 0.000 1.421 132 H HN 0.405 nan 8.280 nan 0.000 0.533 133 M N -1.044 118.684 119.600 0.214 0.000 2.653 133 M HA 0.269 4.749 4.480 -0.000 0.000 0.259 133 M C 2.187 178.539 176.300 0.088 0.000 1.244 133 M CA 0.592 55.986 55.300 0.157 0.000 1.163 133 M CB 0.570 33.289 32.600 0.198 0.000 1.309 133 M HN 0.275 nan 8.290 nan 0.000 0.509 134 A N 0.978 123.843 122.820 0.074 0.000 1.903 134 A HA -0.047 4.273 4.320 -0.000 0.000 0.213 134 A C 1.832 179.425 177.584 0.016 0.000 1.185 134 A CA 1.193 53.252 52.037 0.036 0.000 0.628 134 A CB -0.546 18.475 19.000 0.034 0.000 0.830 134 A HN 0.369 nan 8.150 nan 0.000 0.446 135 N N 0.312 119.014 118.700 0.002 0.000 2.104 135 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 135 N C -0.804 174.697 175.510 -0.015 0.000 1.024 135 N CA 1.780 54.818 53.050 -0.020 0.000 0.853 135 N CB -1.515 36.938 38.487 -0.056 0.000 1.008 135 N HN 0.292 nan 8.380 nan 0.000 0.424 136 P HA -0.063 nan 4.420 nan 0.000 0.216 136 P C 1.649 178.950 177.300 0.001 0.000 1.150 136 P CA 0.880 63.979 63.100 -0.001 0.000 0.837 136 P CB 0.033 31.741 31.700 0.014 0.000 0.786 137 L N -1.617 119.610 121.223 0.007 0.000 2.044 137 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 137 L C 2.412 179.282 176.870 0.000 0.000 1.075 137 L CA 1.255 56.098 54.840 0.005 0.000 0.747 137 L CB -1.013 41.051 42.059 0.008 0.000 0.903 137 L HN -0.062 nan 8.230 nan 0.000 0.435 138 L N -0.533 120.690 121.223 -0.000 0.000 2.141 138 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 138 L C 2.548 179.416 176.870 -0.003 0.000 1.094 138 L CA 1.024 55.865 54.840 0.001 0.000 0.763 138 L CB -0.502 41.559 42.059 0.003 0.000 0.908 138 L HN 0.225 nan 8.230 nan 0.000 0.437 139 R N 0.187 120.681 120.500 -0.010 0.000 2.280 139 R HA -0.073 4.267 4.340 -0.000 0.000 0.207 139 R C 1.917 178.210 176.300 -0.012 0.000 1.043 139 R CA 0.514 56.605 56.100 -0.015 0.000 1.006 139 R CB 0.003 30.288 30.300 -0.025 0.000 0.885 139 R HN 0.323 nan 8.270 nan 0.000 0.467 140 K N -0.019 120.377 120.400 -0.008 0.000 2.365 140 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 140 K C 0.550 177.147 176.600 -0.004 0.000 1.042 140 K CA 0.324 56.608 56.287 -0.007 0.000 0.987 140 K CB 0.472 32.969 32.500 -0.005 0.000 0.779 140 K HN -0.067 nan 8.250 nan 0.000 0.484 145 K N 1.055 121.471 120.400 0.027 0.000 2.486 145 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 145 K C 0.005 176.627 176.600 0.036 0.000 1.033 145 K CA 0.799 57.102 56.287 0.026 0.000 1.004 145 K CB 0.118 32.627 32.500 0.015 0.000 0.798 145 K HN 0.244 nan 8.250 nan 0.000 0.495 146 T N 1.863 116.452 114.554 0.059 0.000 2.767 146 T HA 0.138 4.488 4.350 -0.000 0.000 0.284 146 T C 0.150 174.912 174.700 0.104 0.000 0.973 146 T CA -0.724 61.419 62.100 0.072 0.000 0.996 146 T CB 1.556 70.477 68.868 0.088 0.000 0.927 146 T HN 0.191 nan 8.240 nan 0.000 0.456 147 T N -0.273 114.301 114.554 0.034 0.000 2.918 147 T HA 0.333 4.683 4.350 -0.000 0.000 0.283 147 T C 1.666 176.250 174.700 -0.194 0.000 1.001 147 T CA -0.878 61.211 62.100 -0.020 0.000 1.041 147 T CB 0.806 69.655 68.868 -0.032 0.000 1.028 147 T HN 0.190 nan 8.240 nan 0.000 0.511 148 V N 1.942 121.621 119.914 -0.393 0.000 2.380 148 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 148 V C 2.811 178.685 176.094 -0.367 0.000 1.063 148 V CA 1.955 63.819 62.300 -0.727 0.000 1.055 148 V CB -1.286 30.215 31.823 -0.538 0.000 0.657 148 V HN 0.813 nan 8.190 nan 0.000 0.455 149 Q N -0.055 119.624 119.800 -0.202 0.000 2.016 149 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 149 Q C 2.303 178.247 176.000 -0.094 0.000 0.978 149 Q CA 1.752 57.483 55.803 -0.120 0.000 0.833 149 Q CB -0.850 27.843 28.738 -0.075 0.000 0.895 149 Q HN 0.502 nan 8.270 nan 0.000 0.427 150 V N 1.113 120.980 119.914 -0.079 0.000 2.255 150 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 150 V C 2.182 178.247 176.094 -0.049 0.000 1.051 150 V CA 1.930 64.202 62.300 -0.047 0.000 1.018 150 V CB -1.332 30.475 31.823 -0.026 0.000 0.641 150 V HN 0.457 nan 8.190 nan 0.000 0.445 151 A N -0.232 122.543 122.820 -0.074 0.000 1.841 151 A HA -0.329 3.991 4.320 -0.000 0.000 0.216 151 A C 2.308 179.861 177.584 -0.052 0.000 1.199 151 A CA 2.231 54.239 52.037 -0.049 0.000 0.621 151 A CB -0.770 18.190 19.000 -0.066 0.000 0.835 151 A HN 0.625 nan 8.150 nan 0.000 0.445 152 E N -0.507 119.632 120.200 -0.101 0.000 2.209 152 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 152 E C 1.976 178.562 176.600 -0.023 0.000 0.993 152 E CA 1.400 57.766 56.400 -0.056 0.000 0.819 152 E CB -0.111 29.544 29.700 -0.076 0.000 0.745 152 E HN 0.779 nan 8.360 nan 0.000 0.477 153 E N -0.268 119.913 120.200 -0.031 0.000 2.046 153 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 153 E C 1.986 178.579 176.600 -0.012 0.000 0.982 153 E CA 0.867 57.257 56.400 -0.016 0.000 0.800 153 E CB -0.134 29.554 29.700 -0.019 0.000 0.756 153 E HN 0.329 nan 8.360 nan 0.000 0.449 154 A N 0.950 123.762 122.820 -0.014 0.000 1.883 154 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 154 A C 2.116 179.690 177.584 -0.017 0.000 1.186 154 A CA 1.508 53.539 52.037 -0.011 0.000 0.624 154 A CB -0.664 18.334 19.000 -0.003 0.000 0.822 154 A HN 0.301 nan 8.150 nan 0.000 0.444 155 I N -0.473 120.089 120.570 -0.013 0.000 2.226 155 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 155 I C 2.305 178.384 176.117 -0.063 0.000 1.100 155 I CA 1.120 62.404 61.300 -0.026 0.000 1.374 155 I CB -0.167 37.833 38.000 0.000 0.000 1.057 155 I HN 0.150 nan 8.210 nan 0.000 0.413 156 V N 0.873 120.771 119.914 -0.026 0.000 2.626 156 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 156 V C 2.210 178.261 176.094 -0.071 0.000 1.067 156 V CA 1.976 64.261 62.300 -0.024 0.000 1.081 156 V CB -0.977 30.888 31.823 0.070 0.000 0.686 156 V HN 0.574 nan 8.190 nan 0.000 0.468 157 N N 0.594 119.265 118.700 -0.049 0.000 2.216 157 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 157 N C 1.908 177.373 175.510 -0.075 0.000 1.017 157 N CA 1.355 54.376 53.050 -0.049 0.000 0.861 157 N CB 0.101 38.576 38.487 -0.020 0.000 0.986 157 N HN 0.437 nan 8.380 nan 0.000 0.428 158 A N 1.748 124.523 122.820 -0.075 0.000 1.877 158 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 158 A C 2.260 179.767 177.584 -0.128 0.000 1.186 158 A CA 1.181 53.175 52.037 -0.071 0.000 0.620 158 A CB -0.470 18.500 19.000 -0.051 0.000 0.822 158 A HN 0.277 nan 8.150 nan 0.000 0.443 159 M N -0.748 118.711 119.600 -0.234 0.000 2.149 159 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 159 M C 2.188 178.322 176.300 -0.277 0.000 1.064 159 M CA 1.879 56.952 55.300 -0.378 0.000 1.102 159 M CB -1.208 30.869 32.600 -0.873 0.000 1.369 159 M HN 0.615 nan 8.290 nan 0.000 0.408 160 R N 0.075 120.430 120.500 -0.241 0.000 2.066 160 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 160 R C 2.116 178.197 176.300 -0.366 0.000 1.131 160 R CA 1.331 57.261 56.100 -0.283 0.000 0.955 160 R CB -0.166 29.974 30.300 -0.267 0.000 0.851 160 R HN 0.169 nan 8.270 nan 0.000 0.432 161 V N 1.854 121.654 119.914 -0.191 0.000 2.252 161 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 161 V C 2.449 178.539 176.094 -0.007 0.000 1.056 161 V CA 2.009 64.293 62.300 -0.027 0.000 1.022 161 V CB -0.483 31.364 31.823 0.040 0.000 0.641 161 V HN 0.371 nan 8.190 nan 0.000 0.445 162 L N -1.387 119.818 121.223 -0.029 0.000 2.079 162 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 162 L C 2.487 179.353 176.870 -0.006 0.000 1.081 162 L CA 1.942 56.770 54.840 -0.020 0.000 0.752 162 L CB -0.726 41.326 42.059 -0.012 0.000 0.896 162 L HN 0.419 nan 8.230 nan 0.000 0.433 163 Y N -0.570 119.639 120.300 -0.150 0.000 2.293 163 Y HA -0.260 4.290 4.550 -0.000 0.000 0.291 163 Y C 2.329 178.241 175.900 0.020 0.000 1.137 163 Y CA 1.159 59.202 58.100 -0.096 0.000 1.202 163 Y CB -0.233 38.144 38.460 -0.139 0.000 0.990 163 Y HN 0.065 nan 8.280 nan 0.000 0.537 164 Y N 0.023 120.301 120.300 -0.037 0.000 2.184 164 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 164 Y C 2.164 177.983 175.900 -0.134 0.000 1.129 164 Y CA 1.438 59.470 58.100 -0.114 0.000 1.144 164 Y CB -0.251 38.147 38.460 -0.103 0.000 0.995 164 Y HN 0.005 nan 8.280 nan 0.000 0.513 165 R N -0.551 119.967 120.500 0.029 0.000 2.335 165 R HA 0.113 4.453 4.340 -0.000 0.000 0.210 165 R C -0.351 175.751 176.300 -0.330 0.000 0.892 165 R CA 0.161 56.205 56.100 -0.093 0.000 1.048 165 R CB -0.291 29.987 30.300 -0.037 0.000 1.067 165 R HN 0.157 nan 8.270 nan 0.000 0.524 166 D N 0.966 121.119 120.400 -0.412 0.000 2.347 166 D HA 0.263 4.903 4.640 -0.000 0.000 0.235 166 D C 0.640 176.758 176.300 -0.303 0.000 1.149 166 D CA -0.257 53.342 54.000 -0.668 0.000 0.850 166 D CB 1.529 41.994 40.800 -0.559 0.000 1.061 166 D HN 0.077 nan 8.370 nan 0.000 0.487 167 A N 5.005 127.685 122.820 -0.233 0.000 2.239 167 A HA -0.048 4.272 4.320 -0.000 0.000 0.209 167 A C 1.365 178.934 177.584 -0.024 0.000 1.171 167 A CA 0.575 52.559 52.037 -0.089 0.000 0.768 167 A CB 0.007 18.983 19.000 -0.040 0.000 0.790 167 A HN 0.432 nan 8.150 nan 0.000 0.478 168 R N 0.386 120.881 120.500 -0.008 0.000 2.652 168 R HA 0.161 4.501 4.340 -0.000 0.000 0.372 168 R C -0.116 176.233 176.300 0.081 0.000 1.104 168 R CA 0.519 56.655 56.100 0.059 0.000 1.072 168 R CB -0.236 30.126 30.300 0.103 0.000 1.367 168 R HN 0.548 nan 8.270 nan 0.000 0.577 169 S N -1.144 114.599 115.700 0.072 0.000 2.621 169 S HA 0.612 5.082 4.470 -0.000 0.000 0.302 169 S C -0.094 174.651 174.600 0.242 0.000 1.093 169 S CA -0.597 57.686 58.200 0.139 0.000 1.017 169 S CB 2.666 65.940 63.200 0.124 0.000 1.077 169 S HN 0.033 nan 8.310 nan 0.000 0.517 170 S N -0.324 115.522 115.700 0.242 0.000 2.607 170 S HA 0.463 4.933 4.470 -0.000 0.000 0.303 170 S C 0.791 175.424 174.600 0.055 0.000 1.086 170 S CA -0.893 57.444 58.200 0.228 0.000 0.995 170 S CB 1.674 64.965 63.200 0.151 0.000 1.084 170 S HN 0.858 nan 8.310 nan 0.000 0.507 171 R N 1.639 122.013 120.500 -0.211 0.000 2.115 171 R HA 0.089 4.429 4.340 -0.000 0.000 0.226 171 R C -0.345 175.904 176.300 -0.085 0.000 1.100 171 R CA 0.904 56.649 56.100 -0.591 0.000 0.980 171 R CB -0.214 29.719 30.300 -0.611 0.000 0.875 171 R HN 0.627 nan 8.270 nan 0.000 0.445 172 N N 0.126 118.838 118.700 0.020 0.000 2.499 172 N HA 0.248 4.988 4.740 -0.000 0.000 0.281 172 N C -0.983 174.653 175.510 0.209 0.000 1.098 172 N CA -0.126 52.964 53.050 0.067 0.000 0.979 172 N CB 0.979 39.477 38.487 0.018 0.000 1.121 172 N HN 0.118 nan 8.380 nan 0.000 0.466 173 F N -2.105 117.827 119.950 -0.029 0.000 2.741 173 F HA 0.731 5.258 4.527 -0.000 0.000 0.313 173 F C -0.935 174.855 175.800 -0.017 0.000 1.153 173 F CA -1.091 56.902 58.000 -0.012 0.000 0.931 173 F CB 1.003 39.989 39.000 -0.024 0.000 1.335 173 F HN 0.178 nan 8.300 nan 0.000 0.460 174 S N 1.537 117.306 115.700 0.115 0.000 2.568 174 S HA 0.825 5.295 4.470 -0.000 0.000 0.302 174 S C -1.404 173.188 174.600 -0.014 0.000 1.082 174 S CA -0.754 57.402 58.200 -0.074 0.000 1.009 174 S CB 1.832 65.026 63.200 -0.010 0.000 1.069 174 S HN 0.829 nan 8.310 nan 0.000 0.500 175 L N 1.619 122.709 121.223 -0.222 0.000 2.445 175 L HA 0.889 5.229 4.340 -0.000 0.000 0.262 175 L C -1.390 175.264 176.870 -0.359 0.000 0.974 175 L CA -0.454 54.305 54.840 -0.135 0.000 0.822 175 L CB 1.655 43.742 42.059 0.045 0.000 1.339 175 L HN 0.799 nan 8.230 nan 0.000 0.409 176 A N 4.943 127.608 122.820 -0.257 0.000 2.449 176 A HA 0.829 5.149 4.320 -0.000 0.000 0.302 176 A C -1.437 176.128 177.584 -0.030 0.000 1.048 176 A CA -0.463 51.438 52.037 -0.227 0.000 0.708 176 A CB 1.446 20.279 19.000 -0.278 0.000 1.274 176 A HN 0.603 nan 8.150 nan 0.000 0.410 177 I N 1.622 122.208 120.570 0.026 0.000 2.509 177 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 177 I C -1.176 175.013 176.117 0.121 0.000 1.020 177 I CA -0.484 60.880 61.300 0.106 0.000 1.088 177 I CB 2.036 40.096 38.000 0.101 0.000 1.267 177 I HN 0.437 nan 8.210 nan 0.000 0.430 178 I N 5.129 125.781 120.570 0.136 0.000 2.420 178 I HA 0.287 4.457 4.170 -0.000 0.000 0.282 178 I C -0.545 175.623 176.117 0.085 0.000 1.019 178 I CA -0.128 61.228 61.300 0.094 0.000 1.130 178 I CB 1.142 39.182 38.000 0.066 0.000 1.262 178 I HN 0.472 nan 8.210 nan 0.000 0.454 179 D N 5.534 125.997 120.400 0.105 0.000 2.217 179 D HA 0.180 4.820 4.640 -0.000 0.000 0.243 179 D C 0.841 177.169 176.300 0.047 0.000 1.054 179 D CA -0.484 53.580 54.000 0.107 0.000 0.838 179 D CB 1.781 42.691 40.800 0.184 0.000 1.162 179 D HN 0.605 nan 8.370 nan 0.000 0.472 180 K N 1.959 122.367 120.400 0.012 0.000 2.585 180 K HA -0.017 4.303 4.320 -0.000 0.000 0.194 180 K C 0.137 176.748 176.600 0.019 0.000 1.037 180 K CA 0.453 56.742 56.287 0.004 0.000 0.964 180 K CB 0.160 32.651 32.500 -0.016 0.000 0.787 180 K HN 0.173 nan 8.250 nan 0.000 0.488 184 L N 1.737 122.999 121.223 0.065 0.000 2.280 184 L HA 0.707 5.047 4.340 -0.000 0.000 0.287 184 L C -0.705 176.228 176.870 0.104 0.000 1.023 184 L CA -0.410 54.484 54.840 0.090 0.000 0.819 184 L CB 1.596 43.713 42.059 0.097 0.000 1.212 184 L HN 0.480 nan 8.230 nan 0.000 0.420 185 T N 5.123 119.740 114.554 0.105 0.000 2.772 185 T HA 0.333 4.683 4.350 -0.000 0.000 0.288 185 T C -0.802 173.971 174.700 0.122 0.000 0.994 185 T CA -0.084 62.076 62.100 0.100 0.000 0.951 185 T CB 0.594 69.497 68.868 0.058 0.000 0.933 185 T HN 0.331 nan 8.240 nan 0.000 0.447 186 F N 4.318 124.280 119.950 0.019 0.000 2.347 186 F HA 0.426 4.953 4.527 -0.000 0.000 0.366 186 F C 0.128 175.928 175.800 0.001 0.000 1.107 186 F CA -1.107 56.903 58.000 0.018 0.000 1.058 186 F CB 0.678 39.688 39.000 0.016 0.000 1.236 186 F HN 0.292 nan 8.300 nan 0.000 0.456 187 K N 6.377 126.714 120.400 -0.104 0.000 2.234 187 K HA 0.371 4.691 4.320 -0.000 0.000 0.277 187 K C -0.520 176.042 176.600 -0.064 0.000 1.038 187 K CA -0.688 55.568 56.287 -0.052 0.000 0.888 187 K CB 1.684 34.116 32.500 -0.114 0.000 1.091 187 K HN 0.549 nan 8.250 nan 0.000 0.467 188 K N 1.582 122.014 120.400 0.054 0.000 2.166 188 K HA 0.223 4.543 4.320 -0.000 0.000 0.245 188 K C -0.171 176.387 176.600 -0.069 0.000 0.967 188 K CA -0.783 55.533 56.287 0.049 0.000 0.863 188 K CB 1.149 33.741 32.500 0.153 0.000 1.107 188 K HN 0.551 nan 8.250 nan 0.000 0.436 189 N N -0.113 118.532 118.700 -0.093 0.000 2.741 189 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 189 N C -0.966 174.404 175.510 -0.232 0.000 1.112 189 N CA 0.281 53.255 53.050 -0.127 0.000 0.750 189 N CB -1.289 37.159 38.487 -0.065 0.000 1.119 189 N HN 0.234 nan 8.380 nan 0.000 0.561 190 L N 0.488 121.442 121.223 -0.448 0.000 2.476 190 L HA 0.251 4.591 4.340 -0.000 0.000 0.264 190 L C 0.876 177.440 176.870 -0.510 0.000 1.224 190 L CA 0.944 55.419 54.840 -0.608 0.000 0.821 190 L CB 0.282 41.650 42.059 -1.153 0.000 1.101 190 L HN 0.196 nan 8.230 nan 0.000 0.488 191 Q N -0.340 119.303 119.800 -0.261 0.000 2.379 191 Q HA 0.453 4.793 4.340 -0.000 0.000 0.278 191 Q C -1.450 174.613 176.000 0.106 0.000 1.068 191 Q CA -0.923 54.852 55.803 -0.046 0.000 0.816 191 Q CB 2.785 31.489 28.738 -0.056 0.000 1.387 191 Q HN 0.282 nan 8.270 nan 0.000 0.413 192 V N 2.880 122.840 119.914 0.077 0.000 2.572 192 V HA 0.117 4.237 4.120 -0.000 0.000 0.291 192 V C 0.145 176.252 176.094 0.020 0.000 1.039 192 V CA 0.450 62.767 62.300 0.029 0.000 1.055 192 V CB 0.870 32.593 31.823 -0.166 0.000 0.969 192 V HN 0.637 nan 8.190 nan 0.000 0.482 193 E N 2.977 123.206 120.200 0.048 0.000 2.423 193 E HA 0.421 4.771 4.350 -0.000 0.000 0.269 193 E C -0.262 176.386 176.600 0.079 0.000 0.948 193 E CA -1.004 55.435 56.400 0.065 0.000 0.802 193 E CB 0.981 30.712 29.700 0.052 0.000 1.339 193 E HN 0.643 nan 8.360 nan 0.000 0.445 194 N N 0.359 119.118 118.700 0.098 0.000 2.714 194 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 194 N C -0.580 175.017 175.510 0.146 0.000 1.024 194 N CA 0.789 53.903 53.050 0.107 0.000 0.726 194 N CB -1.311 37.221 38.487 0.074 0.000 0.908 194 N HN 0.420 nan 8.380 nan 0.000 0.542 195 M N 0.383 120.114 119.600 0.218 0.000 2.277 195 M HA 0.230 4.710 4.480 -0.000 0.000 0.350 195 M C 0.707 177.153 176.300 0.243 0.000 1.180 195 M CA -0.104 55.378 55.300 0.302 0.000 1.103 195 M CB 1.554 34.441 32.600 0.479 0.000 1.577 195 M HN -0.148 nan 8.290 nan 0.000 0.459 196 K N 1.946 122.418 120.400 0.120 0.000 2.262 196 K HA 0.182 4.502 4.320 -0.000 0.000 0.282 196 K C -0.667 175.875 176.600 -0.097 0.000 1.066 196 K CA 0.181 56.516 56.287 0.080 0.000 0.901 196 K CB 1.098 33.637 32.500 0.065 0.000 1.089 196 K HN 0.749 nan 8.250 nan 0.000 0.476 197 W N 0.638 122.023 121.300 0.142 0.000 2.520 197 W HA 0.026 4.686 4.660 -0.000 0.000 0.272 197 W C 1.329 177.713 176.519 -0.226 0.000 0.984 197 W CA -0.256 57.028 57.345 -0.102 0.000 1.314 197 W CB 0.522 29.958 29.460 -0.041 0.000 0.945 197 W HN 0.701 nan 8.180 nan 0.000 0.596 198 D N 1.243 121.752 120.400 0.181 0.000 2.116 198 D HA -0.276 4.364 4.640 -0.000 0.000 0.193 198 D C 1.983 178.314 176.300 0.052 0.000 0.998 198 D CA 2.287 56.356 54.000 0.114 0.000 0.836 198 D CB -0.226 40.662 40.800 0.147 0.000 0.951 198 D HN 0.141 nan 8.370 nan 0.000 0.449 199 F N -0.078 119.900 119.950 0.047 0.000 2.346 199 F HA 0.012 4.539 4.527 -0.000 0.000 0.301 199 F C 1.974 177.797 175.800 0.038 0.000 1.070 199 F CA 0.645 58.657 58.000 0.021 0.000 1.407 199 F CB -1.151 37.837 39.000 -0.020 0.000 1.072 199 F HN -0.007 nan 8.300 nan 0.000 0.543 200 A N 2.262 124.711 122.820 -0.619 0.000 1.978 200 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 200 A C 2.444 179.955 177.584 -0.121 0.000 1.170 200 A CA 2.024 53.825 52.037 -0.394 0.000 0.636 200 A CB -0.844 17.981 19.000 -0.291 0.000 0.810 200 A HN 0.671 nan 8.150 nan 0.000 0.448 201 K N -0.653 119.707 120.400 -0.067 0.000 2.147 201 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 201 K C 0.556 177.157 176.600 0.002 0.000 1.049 201 K CA 1.650 57.925 56.287 -0.020 0.000 0.936 201 K CB -0.404 32.095 32.500 -0.002 0.000 0.722 201 K HN 0.281 nan 8.250 nan 0.000 0.446 202 D N 0.877 121.292 120.400 0.025 0.000 2.363 202 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 202 D C 0.411 176.734 176.300 0.038 0.000 0.994 202 D CA 0.568 54.592 54.000 0.040 0.000 0.890 202 D CB 0.112 40.954 40.800 0.070 0.000 0.906 202 D HN 0.303 nan 8.370 nan 0.000 0.530 203 I N 2.760 123.349 120.570 0.032 0.000 2.297 203 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 203 I C 0.235 176.360 176.117 0.014 0.000 1.033 203 I CA -0.537 60.783 61.300 0.034 0.000 1.253 203 I CB 0.645 38.676 38.000 0.052 0.000 1.396 203 I HN -0.274 nan 8.210 nan 0.000 0.476 204 K N 5.254 125.657 120.400 0.005 0.000 2.385 204 K HA 0.818 5.138 4.320 -0.000 0.000 0.248 204 K C 0.038 176.617 176.600 -0.035 0.000 0.955 204 K CA -0.462 55.817 56.287 -0.013 0.000 0.816 204 K CB 1.917 34.403 32.500 -0.024 0.000 1.250 204 K HN 0.672 nan 8.250 nan 0.000 0.434 205 G N 1.515 110.279 108.800 -0.059 0.000 2.697 205 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.240 205 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.240 205 G C -0.383 174.482 174.900 -0.059 0.000 1.346 205 G CA 0.479 45.480 45.100 -0.166 0.000 0.887 205 G HN 1.080 nan 8.290 nan 0.000 0.569 206 Y N -1.930 118.374 120.300 0.008 0.000 2.742 206 Y HA 0.622 5.172 4.550 -0.000 0.000 0.248 206 Y C 1.196 177.101 175.900 0.008 0.000 1.132 206 Y CA 0.117 58.223 58.100 0.009 0.000 1.142 206 Y CB -0.067 38.397 38.460 0.008 0.000 1.222 206 Y HN 1.811 nan 8.280 nan 0.000 0.575 207 G N 0.716 109.510 108.800 -0.009 0.000 4.259 207 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.131 207 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.131 207 G C 0.886 175.760 174.900 -0.044 0.000 2.033 207 G CA 0.266 45.379 45.100 0.022 0.000 0.934 207 G HN 0.403 nan 8.290 nan 0.000 0.285 208 T N -0.710 113.785 114.554 -0.100 0.000 3.001 208 T HA 0.350 4.700 4.350 -0.000 0.000 0.251 208 T C 0.949 175.584 174.700 -0.108 0.000 1.040 208 T CA 0.898 62.950 62.100 -0.081 0.000 0.985 208 T CB 0.551 69.387 68.868 -0.054 0.000 1.011 208 T HN 0.465 nan 8.240 nan 0.000 0.509 209 Q N 1.294 120.986 119.800 -0.180 0.000 2.337 209 Q HA 0.188 4.528 4.340 -0.000 0.000 0.270 209 Q C 0.609 176.552 176.000 -0.095 0.000 1.002 209 Q CA 0.208 55.918 55.803 -0.156 0.000 0.888 209 Q CB 0.684 29.287 28.738 -0.226 0.000 1.222 209 Q HN 0.330 nan 8.270 nan 0.000 0.400 210 K N 3.656 124.016 120.400 -0.067 0.000 2.370 210 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 210 K C 0.653 177.232 176.600 -0.035 0.000 1.070 210 K CA 0.185 56.446 56.287 -0.043 0.000 0.998 210 K CB 0.357 32.838 32.500 -0.032 0.000 0.911 210 K HN 0.664 nan 8.250 nan 0.000 0.533 211 I N 0.000 120.546 120.570 -0.039 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 211 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494