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 1afv_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGSV LVRPGASVKL ScKASGYTFT SSWIHWAKQR PGQGLEWIGE DATA SEQUENCE IHPNSGNTNY NEKFKGKATL TVDTSSSTAY VDLSSLTSED SAVYYcARWR DATA SEQUENCE YGSPYYFDYW GQGTTLTVSS AKTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.005 176.000 0.008 0.000 1.003 1 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 1 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 2 V N 0.177 120.064 119.914 -0.046 0.000 2.521 2 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 2 V C -0.395 175.434 176.094 -0.441 0.000 1.034 2 V CA 0.326 62.545 62.300 -0.136 0.000 1.045 2 V CB 0.862 32.580 31.823 -0.176 0.000 0.974 2 V HN 0.393 nan 8.190 nan 0.000 0.480 3 Q N 5.481 125.136 119.800 -0.242 0.000 2.333 3 Q HA 0.606 4.946 4.340 -0.000 0.000 0.268 3 Q C -1.029 174.880 176.000 -0.152 0.000 1.007 3 Q CA -0.461 55.213 55.803 -0.214 0.000 0.810 3 Q CB 2.441 31.149 28.738 -0.050 0.000 1.264 3 Q HN 0.847 nan 8.270 nan 0.000 0.452 4 L N 3.300 124.457 121.223 -0.110 0.000 2.297 4 L HA 0.356 4.696 4.340 -0.000 0.000 0.277 4 L C -0.334 176.579 176.870 0.073 0.000 1.040 4 L CA -0.332 54.517 54.840 0.016 0.000 0.867 4 L CB 0.797 42.910 42.059 0.090 0.000 1.244 4 L HN 0.480 nan 8.230 nan 0.000 0.433 5 Q N 4.335 124.151 119.800 0.026 0.000 2.271 5 Q HA 0.445 4.785 4.340 -0.000 0.000 0.258 5 Q C -0.794 175.225 176.000 0.031 0.000 0.936 5 Q CA -0.503 55.322 55.803 0.037 0.000 0.909 5 Q CB 2.415 31.162 28.738 0.016 0.000 1.253 5 Q HN 0.552 nan 8.270 nan 0.000 0.440 6 Q N 0.935 120.768 119.800 0.054 0.000 2.377 6 Q HA 0.579 4.919 4.340 -0.000 0.000 0.279 6 Q C -2.817 173.227 176.000 0.072 0.000 1.049 6 Q CA -2.386 53.460 55.803 0.072 0.000 0.825 6 Q CB 1.061 29.857 28.738 0.097 0.000 1.401 6 Q HN 0.250 nan 8.270 nan 0.000 0.404 7 P HA -0.147 nan 4.420 nan 0.000 0.264 7 P C 0.662 177.994 177.300 0.053 0.000 1.156 7 P CA 1.116 64.252 63.100 0.060 0.000 0.756 7 P CB 0.458 32.199 31.700 0.068 0.000 0.764 8 G N 2.172 110.994 108.800 0.037 0.000 2.524 8 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 8 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 8 G C 0.126 175.042 174.900 0.027 0.000 1.239 8 G CA 0.986 46.103 45.100 0.028 0.000 0.798 8 G HN 0.683 nan 8.290 nan 0.000 0.557 9 S N -2.282 113.432 115.700 0.024 0.000 2.618 9 S HA 0.716 5.186 4.470 -0.000 0.000 0.277 9 S C -1.404 173.209 174.600 0.022 0.000 1.138 9 S CA -0.812 57.403 58.200 0.024 0.000 0.844 9 S CB 2.672 65.878 63.200 0.010 0.000 1.127 9 S HN 0.473 nan 8.310 nan 0.000 0.474 10 V N 1.394 121.324 119.914 0.025 0.000 2.808 10 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 10 V C -1.565 174.541 176.094 0.021 0.000 1.099 10 V CA -0.626 61.686 62.300 0.020 0.000 0.920 10 V CB 1.716 33.550 31.823 0.018 0.000 1.014 10 V HN 0.935 nan 8.190 nan 0.000 0.425 11 L N 6.869 128.103 121.223 0.018 0.000 2.325 11 L HA 0.916 5.256 4.340 -0.000 0.000 0.281 11 L C -0.530 176.369 176.870 0.049 0.000 1.004 11 L CA -0.214 54.646 54.840 0.033 0.000 0.823 11 L CB 1.618 43.688 42.059 0.018 0.000 1.236 11 L HN 0.632 nan 8.230 nan 0.000 0.415 12 V N 2.531 122.482 119.914 0.062 0.000 3.040 12 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 12 V C -0.386 175.752 176.094 0.072 0.000 1.115 12 V CA -0.967 61.365 62.300 0.054 0.000 0.998 12 V CB 1.797 33.638 31.823 0.029 0.000 1.042 12 V HN 0.902 nan 8.190 nan 0.000 0.433 13 R N 2.647 123.181 120.500 0.058 0.000 2.500 13 R HA 0.538 4.878 4.340 -0.000 0.000 0.275 13 R C -2.552 173.774 176.300 0.043 0.000 1.051 13 R CA -2.095 54.038 56.100 0.055 0.000 1.088 13 R CB 1.572 31.897 30.300 0.041 0.000 1.063 13 R HN 0.738 nan 8.270 nan 0.000 0.511 14 P HA 0.020 nan 4.420 nan 0.000 0.269 14 P C 0.230 177.544 177.300 0.023 0.000 1.215 14 P CA 0.612 63.733 63.100 0.035 0.000 0.780 14 P CB 0.450 32.169 31.700 0.031 0.000 0.898 15 G N 0.078 108.891 108.800 0.021 0.000 2.179 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 15 G C 0.463 175.367 174.900 0.007 0.000 0.977 15 G CA 0.390 45.498 45.100 0.012 0.000 0.641 15 G HN 0.893 nan 8.290 nan 0.000 0.533 16 A N -0.767 122.059 122.820 0.009 0.000 2.829 16 A HA 0.950 5.270 4.320 -0.000 0.000 0.248 16 A C 0.629 178.208 177.584 -0.009 0.000 1.654 16 A CA 0.773 52.810 52.037 -0.000 0.000 0.860 16 A CB 0.812 19.814 19.000 0.003 0.000 1.696 16 A HN 1.256 nan 8.150 nan 0.000 0.576 17 S N -2.751 112.937 115.700 -0.020 0.000 2.570 17 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 17 S C -1.509 173.060 174.600 -0.051 0.000 1.149 17 S CA -0.324 57.853 58.200 -0.038 0.000 0.837 17 S CB 1.641 64.815 63.200 -0.045 0.000 1.124 17 S HN 1.474 nan 8.310 nan 0.000 0.465 18 V N 1.704 121.570 119.914 -0.079 0.000 2.932 18 V HA 0.664 4.784 4.120 -0.000 0.000 0.307 18 V C -1.607 174.412 176.094 -0.125 0.000 1.147 18 V CA -0.679 61.568 62.300 -0.089 0.000 0.951 18 V CB 2.025 33.796 31.823 -0.086 0.000 1.031 18 V HN 0.838 nan 8.190 nan 0.000 0.426 19 K N 6.132 126.471 120.400 -0.103 0.000 2.389 19 K HA 0.606 4.926 4.320 -0.000 0.000 0.261 19 K C -1.047 175.538 176.600 -0.026 0.000 1.014 19 K CA -0.532 55.692 56.287 -0.106 0.000 0.920 19 K CB 0.896 33.308 32.500 -0.146 0.000 1.149 19 K HN 0.713 nan 8.250 nan 0.000 0.444 20 L N 2.731 123.898 121.223 -0.092 0.000 2.395 20 L HA 0.276 4.615 4.340 -0.000 0.000 0.269 20 L C 0.661 177.642 176.870 0.184 0.000 1.133 20 L CA -0.288 54.550 54.840 -0.003 0.000 0.812 20 L CB 1.441 43.420 42.059 -0.134 0.000 1.125 20 L HN 0.710 nan 8.230 nan 0.000 0.452 21 S N 0.501 116.360 115.700 0.264 0.000 2.768 21 S HA 0.634 5.104 4.470 -0.000 0.000 0.300 21 S C -0.512 174.253 174.600 0.274 0.000 1.122 21 S CA -0.716 57.590 58.200 0.177 0.000 0.995 21 S CB 1.952 65.196 63.200 0.074 0.000 1.195 21 S HN 0.774 nan 8.310 nan 0.000 0.547 22 c N 1.664 120.296 118.600 0.053 0.000 2.944 22 c HA 0.463 5.033 4.570 -0.000 0.000 0.348 22 c C -0.861 173.173 174.090 -0.093 0.000 0.862 22 c CA -0.553 55.792 56.329 0.028 0.000 1.131 22 c CB -0.875 41.649 42.510 0.023 0.000 1.552 22 c HN 1.081 nan 8.230 nan 0.000 0.630 23 K N 3.274 123.597 120.400 -0.128 0.000 2.237 23 K HA 0.598 4.918 4.320 -0.000 0.000 0.283 23 K C 0.515 177.002 176.600 -0.189 0.000 1.080 23 K CA 0.539 56.701 56.287 -0.207 0.000 0.965 23 K CB 0.200 32.611 32.500 -0.149 0.000 1.098 23 K HN 0.814 nan 8.250 nan 0.000 0.434 24 A N 3.612 126.265 122.820 -0.278 0.000 2.407 24 A HA 0.518 4.838 4.320 -0.000 0.000 0.248 24 A C -0.479 176.967 177.584 -0.230 0.000 1.082 24 A CA -0.152 51.790 52.037 -0.159 0.000 0.785 24 A CB 0.262 19.257 19.000 -0.008 0.000 1.020 24 A HN 0.844 nan 8.150 nan 0.000 0.489 25 S N -0.803 114.821 115.700 -0.125 0.000 2.656 25 S HA 0.801 5.271 4.470 -0.000 0.000 0.273 25 S C 0.767 175.338 174.600 -0.048 0.000 1.168 25 S CA -0.012 58.111 58.200 -0.128 0.000 0.817 25 S CB 1.301 64.446 63.200 -0.092 0.000 1.146 25 S HN 2.436 nan 8.310 nan 0.000 0.475 26 G N 0.521 109.294 108.800 -0.045 0.000 3.329 26 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 26 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 26 G C -0.115 174.821 174.900 0.060 0.000 1.358 26 G CA 0.780 45.890 45.100 0.017 0.000 0.856 26 G HN 1.515 nan 8.290 nan 0.000 0.551 27 Y N 1.267 121.528 120.300 -0.065 0.000 2.568 27 Y HA 0.712 5.261 4.550 -0.000 0.000 0.327 27 Y C 0.681 176.570 175.900 -0.017 0.000 1.163 27 Y CA -0.482 57.585 58.100 -0.055 0.000 1.219 27 Y CB 0.692 39.115 38.460 -0.062 0.000 1.308 27 Y HN 0.579 nan 8.280 nan 0.000 0.503 28 T N 0.808 115.294 114.554 -0.114 0.000 2.978 28 T HA 0.045 4.395 4.350 -0.000 0.000 0.278 28 T C 0.746 175.302 174.700 -0.240 0.000 0.945 28 T CA -0.373 61.629 62.100 -0.163 0.000 1.070 28 T CB -0.921 67.914 68.868 -0.055 0.000 0.948 28 T HN 0.697 nan 8.240 nan 0.000 0.617 29 F N 4.274 123.817 119.950 -0.679 0.000 2.076 29 F HA -0.304 4.223 4.527 -0.000 0.000 0.294 29 F C 2.413 178.106 175.800 -0.179 0.000 1.078 29 F CA 2.727 60.386 58.000 -0.568 0.000 1.247 29 F CB -1.016 37.758 39.000 -0.376 0.000 0.984 29 F HN 0.712 nan 8.300 nan 0.000 0.491 30 T N -2.540 111.923 114.554 -0.152 0.000 3.163 30 T HA -0.039 4.311 4.350 -0.000 0.000 0.260 30 T C 2.022 176.637 174.700 -0.142 0.000 1.156 30 T CA 0.785 62.763 62.100 -0.203 0.000 1.072 30 T CB -0.838 67.997 68.868 -0.054 0.000 0.937 30 T HN 0.447 nan 8.240 nan 0.000 0.528 31 S N 0.979 116.657 115.700 -0.037 0.000 2.377 31 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 31 S C 0.990 175.638 174.600 0.080 0.000 1.030 31 S CA -0.190 58.054 58.200 0.074 0.000 0.970 31 S CB -0.206 63.060 63.200 0.111 0.000 0.830 31 S HN 0.433 nan 8.310 nan 0.000 0.473 32 S N 0.257 115.984 115.700 0.045 0.000 2.607 32 S HA 0.544 5.014 4.470 -0.000 0.000 0.303 32 S C -1.306 173.237 174.600 -0.095 0.000 1.086 32 S CA -0.859 57.398 58.200 0.095 0.000 0.995 32 S CB 0.571 63.878 63.200 0.178 0.000 1.084 32 S HN 0.513 nan 8.310 nan 0.000 0.507 33 W N 2.160 123.452 121.300 -0.013 0.000 2.304 33 W HA 0.384 5.044 4.660 -0.000 0.000 0.313 33 W C -0.251 176.325 176.519 0.095 0.000 1.323 33 W CA -0.474 56.842 57.345 -0.048 0.000 1.223 33 W CB 0.285 29.758 29.460 0.021 0.000 1.237 33 W HN 0.292 nan 8.180 nan 0.000 0.535 34 I N 4.555 125.254 120.570 0.216 0.000 2.395 34 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 34 I C 0.124 176.334 176.117 0.156 0.000 1.023 34 I CA -0.937 60.484 61.300 0.202 0.000 1.350 34 I CB 0.214 38.303 38.000 0.150 0.000 1.409 34 I HN 0.414 nan 8.210 nan 0.000 0.507 35 H N 4.401 123.515 119.070 0.074 0.000 2.616 35 H HA 0.507 5.063 4.556 -0.000 0.000 0.353 35 H C -1.270 173.941 175.328 -0.196 0.000 1.170 35 H CA -0.204 55.884 56.048 0.066 0.000 1.212 35 H CB 1.451 31.432 29.762 0.365 0.000 1.653 35 H HN 0.465 nan 8.280 nan 0.000 0.537 36 W N 0.805 122.069 121.300 -0.060 0.000 2.739 36 W HA 0.694 5.354 4.660 -0.000 0.000 0.331 36 W C -0.900 175.578 176.519 -0.069 0.000 1.049 36 W CA -0.578 56.739 57.345 -0.048 0.000 1.234 36 W CB 1.569 30.978 29.460 -0.085 0.000 1.404 36 W HN 0.679 nan 8.180 nan 0.000 0.477 37 A N 3.417 126.402 122.820 0.274 0.000 2.414 37 A HA 0.768 5.087 4.320 -0.000 0.000 0.306 37 A C -1.325 176.423 177.584 0.273 0.000 1.054 37 A CA -0.953 51.249 52.037 0.275 0.000 0.724 37 A CB 1.688 20.899 19.000 0.352 0.000 1.267 37 A HN 0.552 nan 8.150 nan 0.000 0.418 38 K N 1.506 121.973 120.400 0.112 0.000 2.207 38 K HA 0.607 4.927 4.320 -0.000 0.000 0.255 38 K C -0.916 175.716 176.600 0.054 0.000 0.941 38 K CA -0.354 55.860 56.287 -0.121 0.000 0.825 38 K CB 1.328 33.691 32.500 -0.227 0.000 1.119 38 K HN 0.764 nan 8.250 nan 0.000 0.430 39 Q N 3.818 123.617 119.800 -0.002 0.000 2.309 39 Q HA 0.178 4.518 4.340 -0.000 0.000 0.254 39 Q C -1.446 174.573 176.000 0.032 0.000 0.938 39 Q CA -0.888 54.970 55.803 0.091 0.000 0.789 39 Q CB 1.349 30.221 28.738 0.223 0.000 1.313 39 Q HN 0.538 nan 8.270 nan 0.000 0.438 40 R N 5.107 125.634 120.500 0.044 0.000 2.390 40 R HA 0.354 4.694 4.340 -0.000 0.000 0.291 40 R C -2.394 173.938 176.300 0.053 0.000 1.070 40 R CA -1.462 54.664 56.100 0.043 0.000 1.014 40 R CB 0.708 31.042 30.300 0.058 0.000 1.007 40 R HN 0.483 nan 8.270 nan 0.000 0.466 41 P HA -0.026 nan 4.420 nan 0.000 0.258 41 P C -0.094 177.237 177.300 0.051 0.000 1.172 41 P CA 0.762 63.893 63.100 0.052 0.000 0.762 41 P CB 0.120 31.852 31.700 0.054 0.000 0.764 42 G N 1.823 110.650 108.800 0.045 0.000 2.401 42 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.283 42 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.283 42 G C -0.441 174.484 174.900 0.041 0.000 1.117 42 G CA -0.137 44.987 45.100 0.040 0.000 1.051 42 G HN 0.720 nan 8.290 nan 0.000 0.510 43 Q N -1.875 117.950 119.800 0.042 0.000 2.848 43 Q HA 0.556 4.896 4.340 -0.000 0.000 0.288 43 Q C 0.601 176.630 176.000 0.048 0.000 0.907 43 Q CA -0.227 55.604 55.803 0.047 0.000 0.792 43 Q CB 0.541 29.313 28.738 0.058 0.000 1.534 43 Q HN 1.055 nan 8.270 nan 0.000 0.419 44 G N 0.156 108.988 108.800 0.054 0.000 2.508 44 G HA2 0.574 4.534 3.960 -0.000 0.000 0.278 44 G HA3 0.574 4.534 3.960 -0.000 0.000 0.278 44 G C -0.911 174.040 174.900 0.084 0.000 1.389 44 G CA -0.606 44.525 45.100 0.052 0.000 1.050 44 G HN 0.432 nan 8.290 nan 0.000 0.522 45 L N 0.680 121.958 121.223 0.092 0.000 2.265 45 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 45 L C 0.320 177.327 176.870 0.227 0.000 1.058 45 L CA -0.237 54.694 54.840 0.151 0.000 0.809 45 L CB 1.246 43.380 42.059 0.123 0.000 1.179 45 L HN 0.475 nan 8.230 nan 0.000 0.429 46 E N 1.849 122.218 120.200 0.283 0.000 2.242 46 E HA 0.120 4.470 4.350 -0.000 0.000 0.275 46 E C -1.377 175.511 176.600 0.480 0.000 1.002 46 E CA -0.668 55.971 56.400 0.397 0.000 0.841 46 E CB 1.876 31.880 29.700 0.507 0.000 1.109 46 E HN 0.399 nan 8.360 nan 0.000 0.394 47 W N 3.854 125.351 121.300 0.329 0.000 2.335 47 W HA 0.270 4.930 4.660 -0.000 0.000 0.307 47 W C 0.246 176.939 176.519 0.290 0.000 1.117 47 W CA -0.315 57.201 57.345 0.286 0.000 1.228 47 W CB 0.328 29.952 29.460 0.274 0.000 1.240 47 W HN 0.581 nan 8.180 nan 0.000 0.468 48 I N 4.330 124.771 120.570 -0.214 0.000 2.339 48 I HA 0.240 4.409 4.170 -0.000 0.000 0.245 48 I C 1.440 177.285 176.117 -0.455 0.000 1.096 48 I CA 1.207 62.212 61.300 -0.492 0.000 1.408 48 I CB -0.421 37.243 38.000 -0.560 0.000 1.092 48 I HN 0.554 nan 8.210 nan 0.000 0.423 49 G N 0.674 108.853 108.800 -1.036 0.000 2.327 49 G HA2 0.284 4.244 3.960 -0.000 0.000 0.291 49 G HA3 0.284 4.244 3.960 -0.000 0.000 0.291 49 G C -1.800 172.458 174.900 -1.070 0.000 1.290 49 G CA -0.598 43.687 45.100 -1.358 0.000 0.857 49 G HN 0.267 nan 8.290 nan 0.000 0.520 50 E N -1.449 118.294 120.200 -0.762 0.000 2.408 50 E HA 0.796 5.146 4.350 -0.000 0.000 0.275 50 E C -1.440 175.103 176.600 -0.095 0.000 0.935 50 E CA -1.082 55.043 56.400 -0.458 0.000 0.775 50 E CB 2.966 32.173 29.700 -0.821 0.000 1.277 50 E HN 0.941 nan 8.360 nan 0.000 0.455 51 I N 0.660 121.338 120.570 0.180 0.000 2.827 51 I HA 0.305 4.475 4.170 -0.000 0.000 0.298 51 I C -1.795 174.346 176.117 0.040 0.000 1.235 51 I CA -0.807 60.604 61.300 0.185 0.000 1.021 51 I CB 2.335 40.362 38.000 0.045 0.000 1.259 51 I HN 0.721 nan 8.210 nan 0.000 0.427 52 H N 7.913 126.659 119.070 -0.541 0.000 2.595 52 H HA 0.426 4.982 4.556 -0.000 0.000 0.313 52 H C -2.363 172.661 175.328 -0.507 0.000 1.023 52 H CA -2.057 53.457 56.048 -0.890 0.000 1.218 52 H CB 2.053 30.759 29.762 -1.760 0.000 1.403 52 H HN 0.369 nan 8.280 nan 0.000 0.477 53 P HA -0.185 nan 4.420 nan 0.000 0.216 53 P C 0.979 178.221 177.300 -0.097 0.000 1.154 53 P CA 1.500 64.405 63.100 -0.326 0.000 0.865 53 P CB 0.356 31.587 31.700 -0.781 0.000 0.789 54 N N -1.850 116.873 118.700 0.037 0.000 2.449 54 N HA -0.024 4.716 4.740 -0.000 0.000 0.191 54 N C 0.605 176.091 175.510 -0.039 0.000 1.161 54 N CA 0.723 53.791 53.050 0.030 0.000 0.863 54 N CB -0.060 38.464 38.487 0.061 0.000 0.980 54 N HN 0.033 nan 8.380 nan 0.000 0.458 55 S N -4.010 111.648 115.700 -0.071 0.000 2.560 55 S HA 0.277 4.747 4.470 -0.000 0.000 0.281 55 S C 1.379 175.920 174.600 -0.098 0.000 1.075 55 S CA 0.143 58.261 58.200 -0.137 0.000 1.295 55 S CB -0.028 63.000 63.200 -0.288 0.000 1.156 55 S HN 0.226 nan 8.310 nan 0.000 0.627 56 G N 2.089 110.838 108.800 -0.086 0.000 2.184 56 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 56 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 56 G C -0.136 174.747 174.900 -0.028 0.000 0.975 56 G CA 0.259 45.336 45.100 -0.038 0.000 0.642 56 G HN 0.688 nan 8.290 nan 0.000 0.536 57 N N 1.118 119.767 118.700 -0.086 0.000 2.441 57 N HA 0.473 5.213 4.740 -0.000 0.000 0.251 57 N C 0.512 176.101 175.510 0.132 0.000 1.242 57 N CA 1.229 54.291 53.050 0.019 0.000 0.898 57 N CB 0.588 39.089 38.487 0.024 0.000 1.100 57 N HN 0.569 nan 8.380 nan 0.000 0.443 58 T N -1.590 113.080 114.554 0.193 0.000 2.864 58 T HA 0.502 4.852 4.350 -0.000 0.000 0.299 58 T C -1.245 173.483 174.700 0.047 0.000 1.166 58 T CA -1.129 61.018 62.100 0.079 0.000 1.007 58 T CB 1.525 70.293 68.868 -0.165 0.000 1.219 58 T HN 0.325 nan 8.240 nan 0.000 0.506 59 N N 0.910 119.515 118.700 -0.159 0.000 2.571 59 N HA 0.337 5.077 4.740 -0.000 0.000 0.286 59 N C -1.826 173.584 175.510 -0.167 0.000 1.138 59 N CA -0.382 52.666 53.050 -0.005 0.000 0.859 59 N CB 1.548 40.087 38.487 0.086 0.000 1.414 59 N HN 0.603 nan 8.380 nan 0.000 0.529 60 Y N 0.273 120.604 120.300 0.051 0.000 2.488 60 Y HA 0.339 4.889 4.550 -0.000 0.000 0.325 60 Y C 1.005 177.014 175.900 0.182 0.000 1.204 60 Y CA -0.920 57.180 58.100 0.000 0.000 1.229 60 Y CB 0.921 39.406 38.460 0.041 0.000 1.274 60 Y HN 0.386 nan 8.280 nan 0.000 0.493 61 N N 1.439 120.391 118.700 0.420 0.000 2.458 61 N HA 0.006 4.746 4.740 -0.000 0.000 0.270 61 N C 0.836 176.557 175.510 0.352 0.000 1.102 61 N CA 0.137 53.489 53.050 0.503 0.000 0.967 61 N CB 0.826 39.704 38.487 0.652 0.000 1.078 61 N HN 0.630 nan 8.380 nan 0.000 0.471 62 E N 3.006 123.355 120.200 0.248 0.000 2.147 62 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 62 E C 1.134 177.790 176.600 0.092 0.000 1.005 62 E CA 1.238 57.726 56.400 0.147 0.000 0.810 62 E CB 0.057 29.820 29.700 0.105 0.000 0.736 62 E HN 0.766 nan 8.360 nan 0.000 0.460 63 K N -0.386 120.050 120.400 0.061 0.000 2.020 63 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 63 K C 1.959 178.456 176.600 -0.173 0.000 1.050 63 K CA 1.655 57.874 56.287 -0.113 0.000 0.929 63 K CB -0.303 32.039 32.500 -0.263 0.000 0.714 63 K HN 0.026 nan 8.250 nan 0.000 0.443 64 F N 1.268 121.284 119.950 0.110 0.000 2.748 64 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 64 F C 0.591 176.412 175.800 0.034 0.000 1.154 64 F CA 0.159 58.214 58.000 0.091 0.000 1.446 64 F CB -0.072 39.006 39.000 0.130 0.000 1.112 64 F HN -0.116 nan 8.300 nan 0.000 0.584 65 K N 0.803 121.292 120.400 0.149 0.000 2.395 65 K HA 0.344 4.664 4.320 -0.000 0.000 0.283 65 K C 0.890 177.480 176.600 -0.017 0.000 1.068 65 K CA 0.790 57.081 56.287 0.007 0.000 1.039 65 K CB -0.230 32.279 32.500 0.015 0.000 0.924 65 K HN 0.339 nan 8.250 nan 0.000 0.468 66 G N 3.413 112.180 108.800 -0.056 0.000 2.428 66 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.199 66 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.199 66 G C 0.873 175.770 174.900 -0.006 0.000 1.005 66 G CA 0.286 45.364 45.100 -0.037 0.000 0.671 66 G HN 0.544 nan 8.290 nan 0.000 0.485 67 K N 1.059 121.489 120.400 0.050 0.000 2.240 67 K HA 0.730 5.050 4.320 -0.000 0.000 0.202 67 K C 1.128 177.772 176.600 0.072 0.000 1.053 67 K CA 1.536 57.878 56.287 0.092 0.000 0.973 67 K CB 0.109 32.727 32.500 0.198 0.000 0.924 67 K HN 0.935 nan 8.250 nan 0.000 0.477 68 A N 0.574 123.459 122.820 0.107 0.000 2.317 68 A HA 0.609 4.929 4.320 -0.000 0.000 0.327 68 A C -1.040 176.547 177.584 0.005 0.000 1.178 68 A CA -0.533 51.525 52.037 0.034 0.000 0.817 68 A CB 1.028 20.044 19.000 0.027 0.000 1.189 68 A HN 0.247 nan 8.150 nan 0.000 0.489 69 T N 3.045 117.594 114.554 -0.009 0.000 2.809 69 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 69 T C -0.726 174.039 174.700 0.108 0.000 0.992 69 T CA -0.297 61.839 62.100 0.060 0.000 0.957 69 T CB 0.721 69.573 68.868 -0.028 0.000 0.942 69 T HN 0.347 nan 8.240 nan 0.000 0.439 70 L N 4.310 125.716 121.223 0.305 0.000 2.276 70 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 70 L C 1.001 177.932 176.870 0.101 0.000 1.061 70 L CA 0.207 55.083 54.840 0.061 0.000 0.807 70 L CB 0.949 42.954 42.059 -0.090 0.000 1.177 70 L HN 0.895 nan 8.230 nan 0.000 0.429 71 T N 0.372 114.990 114.554 0.107 0.000 2.773 71 T HA 0.897 5.247 4.350 -0.000 0.000 0.278 71 T C -0.634 174.219 174.700 0.254 0.000 1.011 71 T CA -0.854 61.343 62.100 0.162 0.000 1.014 71 T CB 1.855 70.805 68.868 0.137 0.000 1.293 71 T HN 0.331 nan 8.240 nan 0.000 0.554 72 V N -0.786 119.297 119.914 0.280 0.000 3.253 72 V HA 0.657 4.777 4.120 -0.000 0.000 0.300 72 V C -1.907 174.375 176.094 0.314 0.000 1.398 72 V CA -0.693 61.798 62.300 0.319 0.000 1.067 72 V CB 2.468 34.438 31.823 0.246 0.000 1.102 72 V HN 1.136 nan 8.190 nan 0.000 0.455 73 D N 0.682 121.255 120.400 0.288 0.000 2.823 73 D HA 0.173 4.813 4.640 -0.000 0.000 0.255 73 D C 1.147 177.529 176.300 0.137 0.000 1.257 73 D CA 0.596 54.715 54.000 0.198 0.000 0.803 73 D CB 1.004 41.940 40.800 0.226 0.000 1.384 73 D HN 0.796 nan 8.370 nan 0.000 0.541 74 T N -1.702 112.986 114.554 0.223 0.000 2.714 74 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 74 T C 1.829 176.576 174.700 0.079 0.000 1.036 74 T CA 1.918 64.166 62.100 0.246 0.000 1.148 74 T CB -0.216 68.754 68.868 0.171 0.000 0.856 74 T HN 0.134 nan 8.240 nan 0.000 0.462 75 S N 1.563 117.290 115.700 0.043 0.000 2.365 75 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 75 S C 1.859 176.431 174.600 -0.046 0.000 1.039 75 S CA 1.373 59.575 58.200 0.003 0.000 1.033 75 S CB -0.385 62.824 63.200 0.014 0.000 0.887 75 S HN 0.554 nan 8.310 nan 0.000 0.447 76 S N 0.870 116.526 115.700 -0.073 0.000 2.484 76 S HA 0.346 4.816 4.470 -0.000 0.000 0.242 76 S C 0.134 174.548 174.600 -0.310 0.000 1.158 76 S CA -0.301 57.816 58.200 -0.139 0.000 1.162 76 S CB -0.031 63.123 63.200 -0.076 0.000 0.850 76 S HN 0.366 nan 8.310 nan 0.000 0.477 77 S N 1.939 117.353 115.700 -0.476 0.000 3.294 77 S HA -0.148 4.322 4.470 -0.000 0.000 0.361 77 S C 0.172 173.956 174.600 -1.360 0.000 0.935 77 S CA 0.862 58.355 58.200 -1.179 0.000 1.263 77 S CB -1.041 61.667 63.200 -0.821 0.000 0.891 77 S HN 0.612 nan 8.310 nan 0.000 0.487 78 T N 1.287 115.304 114.554 -0.896 0.000 2.881 78 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 78 T C -0.053 174.473 174.700 -0.290 0.000 1.000 78 T CA -0.007 61.744 62.100 -0.581 0.000 0.978 78 T CB 1.818 70.364 68.868 -0.536 0.000 0.997 78 T HN 0.467 nan 8.240 nan 0.000 0.443 79 A N 3.014 125.805 122.820 -0.049 0.000 2.312 79 A HA 0.883 5.203 4.320 -0.000 0.000 0.328 79 A C -1.477 176.143 177.584 0.061 0.000 1.158 79 A CA -0.489 51.682 52.037 0.223 0.000 0.821 79 A CB 0.562 19.862 19.000 0.499 0.000 1.170 79 A HN 0.801 nan 8.150 nan 0.000 0.490 80 Y N -0.509 119.931 120.300 0.233 0.000 2.605 80 Y HA 0.628 5.178 4.550 -0.000 0.000 0.343 80 Y C -0.192 175.473 175.900 -0.391 0.000 1.036 80 Y CA -0.866 57.221 58.100 -0.022 0.000 1.065 80 Y CB 2.361 40.796 38.460 -0.042 0.000 1.288 80 Y HN 0.568 nan 8.280 nan 0.000 0.481 81 V N 1.959 121.569 119.914 -0.507 0.000 2.569 81 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 81 V C -1.887 173.972 176.094 -0.392 0.000 1.044 81 V CA -0.560 61.334 62.300 -0.676 0.000 0.874 81 V CB 1.612 32.666 31.823 -1.283 0.000 1.002 81 V HN 0.803 nan 8.190 nan 0.000 0.424 82 D N 6.840 127.095 120.400 -0.242 0.000 2.349 82 D HA 0.497 5.137 4.640 -0.000 0.000 0.232 82 D C -0.416 175.790 176.300 -0.157 0.000 1.071 82 D CA 0.049 53.940 54.000 -0.181 0.000 0.832 82 D CB 1.634 42.356 40.800 -0.130 0.000 1.086 82 D HN 0.474 nan 8.370 nan 0.000 0.504 83 L N 2.402 123.525 121.223 -0.166 0.000 2.260 83 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 83 L C 0.563 177.397 176.870 -0.060 0.000 1.057 83 L CA -0.600 54.174 54.840 -0.109 0.000 0.811 83 L CB 0.751 42.718 42.059 -0.153 0.000 1.184 83 L HN 0.405 nan 8.230 nan 0.000 0.429 84 S N 1.167 116.851 115.700 -0.027 0.000 2.646 84 S HA 0.252 4.722 4.470 -0.000 0.000 0.276 84 S C 0.619 175.221 174.600 0.003 0.000 1.222 84 S CA -0.604 57.585 58.200 -0.019 0.000 1.014 84 S CB 1.588 64.776 63.200 -0.021 0.000 0.991 84 S HN 0.653 nan 8.310 nan 0.000 0.533 85 S N 0.672 116.372 115.700 -0.000 0.000 3.378 85 S HA -0.144 4.326 4.470 -0.000 0.000 0.365 85 S C 0.179 174.793 174.600 0.024 0.000 0.951 85 S CA -0.066 58.139 58.200 0.010 0.000 1.274 85 S CB -1.916 61.290 63.200 0.010 0.000 0.915 85 S HN 0.610 nan 8.310 nan 0.000 0.513 86 L N 2.388 123.625 121.223 0.023 0.000 2.525 86 L HA 0.198 4.538 4.340 -0.000 0.000 0.278 86 L C 1.179 178.079 176.870 0.050 0.000 1.218 86 L CA 0.694 55.559 54.840 0.042 0.000 0.878 86 L CB 0.207 42.286 42.059 0.033 0.000 1.127 86 L HN 0.617 nan 8.230 nan 0.000 0.492 87 T N -2.487 112.107 114.554 0.067 0.000 2.864 87 T HA 0.252 4.602 4.350 -0.000 0.000 0.289 87 T C 0.962 175.711 174.700 0.081 0.000 1.082 87 T CA -0.202 61.936 62.100 0.063 0.000 1.009 87 T CB 1.482 70.383 68.868 0.053 0.000 1.234 87 T HN 0.549 nan 8.240 nan 0.000 0.526 88 S N 0.330 116.073 115.700 0.072 0.000 2.402 88 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 88 S C 1.512 176.170 174.600 0.097 0.000 1.030 88 S CA 1.694 59.944 58.200 0.083 0.000 1.003 88 S CB -0.893 62.345 63.200 0.064 0.000 0.813 88 S HN 0.802 nan 8.310 nan 0.000 0.477 89 E N 2.166 122.420 120.200 0.091 0.000 2.058 89 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 89 E C 1.541 178.227 176.600 0.143 0.000 0.997 89 E CA 1.566 58.027 56.400 0.101 0.000 0.801 89 E CB -0.690 29.061 29.700 0.086 0.000 0.746 89 E HN 0.652 nan 8.360 nan 0.000 0.450 90 D N 0.468 120.972 120.400 0.174 0.000 2.357 90 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 90 D C -0.110 176.369 176.300 0.299 0.000 0.973 90 D CA 0.738 54.898 54.000 0.267 0.000 0.912 90 D CB -0.131 40.810 40.800 0.236 0.000 0.900 90 D HN -0.043 nan 8.370 nan 0.000 0.501 91 S N 0.627 116.450 115.700 0.206 0.000 2.519 91 S HA 0.448 4.918 4.470 -0.000 0.000 0.320 91 S C 0.099 174.789 174.600 0.151 0.000 1.179 91 S CA -0.281 58.034 58.200 0.192 0.000 1.173 91 S CB 0.112 63.404 63.200 0.154 0.000 1.224 91 S HN 0.331 nan 8.310 nan 0.000 0.542 92 A N 2.933 125.845 122.820 0.152 0.000 2.581 92 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 92 A C -0.850 176.696 177.584 -0.063 0.000 1.119 92 A CA -0.783 51.246 52.037 -0.013 0.000 0.670 92 A CB 0.762 19.682 19.000 -0.133 0.000 1.280 92 A HN 0.398 nan 8.150 nan 0.000 0.425 93 V N 0.906 120.745 119.914 -0.126 0.000 2.488 93 V HA 0.307 4.427 4.120 -0.000 0.000 0.277 93 V C -1.126 174.792 176.094 -0.292 0.000 1.046 93 V CA 0.273 62.470 62.300 -0.172 0.000 0.986 93 V CB 0.126 31.791 31.823 -0.263 0.000 0.989 93 V HN 0.619 nan 8.190 nan 0.000 0.475 94 Y N 4.741 124.978 120.300 -0.105 0.000 2.402 94 Y HA 0.535 5.085 4.550 -0.000 0.000 0.332 94 Y C -0.134 175.791 175.900 0.042 0.000 0.960 94 Y CA -0.623 57.529 58.100 0.087 0.000 1.228 94 Y CB 0.711 39.316 38.460 0.241 0.000 1.120 94 Y HN 0.536 nan 8.280 nan 0.000 0.491 95 Y N 1.750 122.213 120.300 0.273 0.000 2.335 95 Y HA 0.509 5.059 4.550 -0.000 0.000 0.323 95 Y C 0.467 176.247 175.900 -0.201 0.000 1.224 95 Y CA -1.236 56.947 58.100 0.138 0.000 1.241 95 Y CB 1.032 39.691 38.460 0.333 0.000 1.235 95 Y HN 0.620 nan 8.280 nan 0.000 0.492 96 c N 0.687 119.100 118.600 -0.311 0.000 2.408 96 c HA 0.992 5.562 4.570 -0.000 0.000 0.321 96 c C -0.322 173.509 174.090 -0.433 0.000 1.245 96 c CA -0.842 54.960 56.329 -0.879 0.000 1.523 96 c CB -0.101 41.625 42.510 -1.307 0.000 2.178 96 c HN 1.005 nan 8.230 nan 0.000 0.488 97 A N 3.922 126.449 122.820 -0.487 0.000 2.414 97 A HA 0.873 5.193 4.320 -0.000 0.000 0.306 97 A C -0.484 177.041 177.584 -0.097 0.000 1.054 97 A CA -0.693 51.033 52.037 -0.518 0.000 0.724 97 A CB 1.134 19.237 19.000 -1.495 0.000 1.267 97 A HN 1.090 nan 8.150 nan 0.000 0.418 98 R N 2.134 122.625 120.500 -0.015 0.000 2.404 98 R HA 0.303 4.643 4.340 -0.000 0.000 0.291 98 R C -1.074 175.354 176.300 0.215 0.000 1.025 98 R CA -0.419 55.752 56.100 0.118 0.000 0.991 98 R CB 0.786 31.046 30.300 -0.067 0.000 1.053 98 R HN 0.800 nan 8.270 nan 0.000 0.479 99 W N 7.673 129.067 121.300 0.157 0.000 2.314 99 W HA 0.220 4.880 4.660 -0.000 0.000 0.310 99 W C -0.349 176.217 176.519 0.078 0.000 1.075 99 W CA -0.995 56.397 57.345 0.077 0.000 1.253 99 W CB 0.697 30.308 29.460 0.252 0.000 1.238 99 W HN 0.700 nan 8.180 nan 0.000 0.440 100 R N 5.143 125.414 120.500 -0.382 0.000 2.537 100 R HA -0.188 4.152 4.340 -0.000 0.000 0.281 100 R C 0.812 177.037 176.300 -0.125 0.000 0.988 100 R CA 0.492 56.418 56.100 -0.290 0.000 1.077 100 R CB 0.077 30.006 30.300 -0.618 0.000 0.932 100 R HN 0.623 nan 8.270 nan 0.000 0.409 101 Y N 2.108 122.427 120.300 0.032 0.000 2.315 101 Y HA 0.085 4.635 4.550 -0.000 0.000 0.288 101 Y C 0.877 176.827 175.900 0.084 0.000 1.154 101 Y CA 0.335 58.545 58.100 0.183 0.000 1.229 101 Y CB -0.666 37.858 38.460 0.106 0.000 0.980 101 Y HN 0.660 nan 8.280 nan 0.000 0.540 102 G N -0.225 107.566 108.800 -1.682 0.000 2.588 102 G HA2 0.255 4.215 3.960 -0.000 0.000 0.281 102 G HA3 0.255 4.215 3.960 -0.000 0.000 0.281 102 G C 0.851 174.968 174.900 -1.305 0.000 1.236 102 G CA -0.023 44.299 45.100 -1.297 0.000 0.969 102 G HN 0.283 nan 8.290 nan 0.000 0.504 103 S N 0.640 115.870 115.700 -0.784 0.000 2.369 103 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 103 S C -1.376 172.761 174.600 -0.770 0.000 1.043 103 S CA 1.357 59.183 58.200 -0.623 0.000 1.074 103 S CB -0.798 62.258 63.200 -0.240 0.000 0.962 103 S HN 0.427 nan 8.310 nan 0.000 0.433 104 P HA 0.174 nan 4.420 nan 0.000 0.273 104 P C -1.151 175.698 177.300 -0.752 0.000 1.319 104 P CA 0.160 63.012 63.100 -0.413 0.000 0.885 104 P CB -0.146 31.430 31.700 -0.207 0.000 1.015 105 Y N 4.847 124.963 120.300 -0.306 0.000 2.313 105 Y HA 0.466 5.016 4.550 -0.000 0.000 0.332 105 Y C 0.633 176.122 175.900 -0.686 0.000 1.071 105 Y CA 0.335 58.129 58.100 -0.511 0.000 1.169 105 Y CB 0.582 39.079 38.460 0.061 0.000 1.192 105 Y HN 0.423 nan 8.280 nan 0.000 0.487 106 Y N -0.553 118.962 120.300 -1.308 0.000 2.841 106 Y HA 0.392 4.942 4.550 -0.000 0.000 0.373 106 Y C -1.953 173.164 175.900 -1.306 0.000 1.170 106 Y CA -2.735 54.529 58.100 -1.392 0.000 1.196 106 Y CB -0.186 37.956 38.460 -0.530 0.000 1.433 106 Y HN 0.261 nan 8.280 nan 0.000 0.479 107 F N 3.442 123.164 119.950 -0.380 0.000 2.502 107 F HA 0.181 4.708 4.527 -0.000 0.000 0.361 107 F C 1.162 177.022 175.800 0.100 0.000 1.157 107 F CA -0.116 57.791 58.000 -0.155 0.000 1.096 107 F CB 0.315 39.346 39.000 0.051 0.000 1.141 107 F HN 0.640 nan 8.300 nan 0.000 0.579 108 D N 1.686 122.184 120.400 0.163 0.000 2.367 108 D HA -0.039 4.601 4.640 -0.000 0.000 0.207 108 D C -0.316 176.125 176.300 0.235 0.000 1.034 108 D CA 0.350 54.491 54.000 0.235 0.000 0.861 108 D CB -0.059 40.791 40.800 0.084 0.000 0.943 108 D HN 0.359 nan 8.370 nan 0.000 0.515 109 Y N -0.678 119.666 120.300 0.074 0.000 2.482 109 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 109 Y C -2.072 173.843 175.900 0.026 0.000 1.091 109 Y CA -1.446 56.712 58.100 0.096 0.000 1.027 109 Y CB 1.265 39.728 38.460 0.006 0.000 1.306 109 Y HN -0.237 nan 8.280 nan 0.000 0.446 110 W N 3.517 124.806 121.300 -0.020 0.000 2.819 110 W HA 0.699 5.359 4.660 -0.000 0.000 0.337 110 W C 0.214 176.840 176.519 0.180 0.000 1.077 110 W CA -1.034 56.346 57.345 0.059 0.000 1.226 110 W CB 2.019 31.409 29.460 -0.116 0.000 1.419 110 W HN 0.847 nan 8.180 nan 0.000 0.502 111 G N 0.959 109.991 108.800 0.387 0.000 2.539 111 G HA2 0.176 4.136 3.960 -0.000 0.000 0.258 111 G HA3 0.176 4.136 3.960 -0.000 0.000 0.258 111 G C 0.283 175.386 174.900 0.339 0.000 1.202 111 G CA -0.318 44.965 45.100 0.304 0.000 0.851 111 G HN 0.512 nan 8.290 nan 0.000 0.556 112 Q N -0.213 119.729 119.800 0.236 0.000 2.500 112 Q HA 0.228 4.568 4.340 -0.000 0.000 0.213 112 Q C 1.387 177.474 176.000 0.144 0.000 0.974 112 Q CA 1.156 57.081 55.803 0.204 0.000 0.918 112 Q CB -0.463 28.350 28.738 0.125 0.000 0.980 112 Q HN 1.348 nan 8.270 nan 0.000 0.505 113 G N -0.596 108.255 108.800 0.087 0.000 2.764 113 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 113 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 113 G C -0.594 174.256 174.900 -0.083 0.000 1.258 113 G CA -0.202 44.803 45.100 -0.159 0.000 0.846 113 G HN 0.119 nan 8.290 nan 0.000 0.596 114 T N 2.389 116.947 114.554 0.007 0.000 2.767 114 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 114 T C 0.605 175.358 174.700 0.088 0.000 0.973 114 T CA -0.031 62.111 62.100 0.071 0.000 0.996 114 T CB 1.492 70.445 68.868 0.141 0.000 0.927 114 T HN 0.726 nan 8.240 nan 0.000 0.456 115 T N 4.285 118.872 114.554 0.054 0.000 2.749 115 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 115 T C -0.278 174.487 174.700 0.109 0.000 0.936 115 T CA -0.457 61.684 62.100 0.069 0.000 1.060 115 T CB 0.275 69.157 68.868 0.023 0.000 0.904 115 T HN 0.259 nan 8.240 nan 0.000 0.500 116 L N 4.244 125.575 121.223 0.181 0.000 2.325 116 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 116 L C -0.199 176.755 176.870 0.139 0.000 1.023 116 L CA 0.015 54.952 54.840 0.162 0.000 0.811 116 L CB 1.803 43.999 42.059 0.230 0.000 1.249 116 L HN 0.553 nan 8.230 nan 0.000 0.431 117 T N 4.165 118.782 114.554 0.105 0.000 2.890 117 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 117 T C -0.875 173.902 174.700 0.127 0.000 0.993 117 T CA -0.343 61.826 62.100 0.115 0.000 0.979 117 T CB 1.191 70.097 68.868 0.064 0.000 0.967 117 T HN 0.299 nan 8.240 nan 0.000 0.441 118 V N 3.375 123.374 119.914 0.140 0.000 2.259 118 V HA 0.666 4.785 4.120 -0.000 0.000 0.267 118 V C 0.140 176.317 176.094 0.138 0.000 1.051 118 V CA -0.313 62.060 62.300 0.122 0.000 0.830 118 V CB 0.671 32.556 31.823 0.105 0.000 1.080 118 V HN 0.882 nan 8.190 nan 0.000 0.467 119 S N 2.625 118.427 115.700 0.170 0.000 2.618 119 S HA 0.532 5.002 4.470 -0.000 0.000 0.277 119 S C 0.865 175.531 174.600 0.110 0.000 1.138 119 S CA -0.117 58.183 58.200 0.166 0.000 0.844 119 S CB 2.467 65.872 63.200 0.342 0.000 1.127 119 S HN 0.486 nan 8.310 nan 0.000 0.474 120 S N 1.286 116.993 115.700 0.011 0.000 2.470 120 S HA 0.344 4.814 4.470 -0.000 0.000 0.222 120 S C 0.990 175.526 174.600 -0.107 0.000 1.024 120 S CA 0.333 58.516 58.200 -0.028 0.000 0.931 120 S CB -0.335 62.836 63.200 -0.049 0.000 0.791 120 S HN 1.024 nan 8.310 nan 0.000 0.513 121 A N 2.263 124.897 122.820 -0.311 0.000 2.583 121 A HA 0.170 4.490 4.320 -0.000 0.000 0.231 121 A C 0.292 177.678 177.584 -0.330 0.000 1.065 121 A CA 0.443 52.102 52.037 -0.629 0.000 0.760 121 A CB 0.088 18.142 19.000 -1.577 0.000 1.001 121 A HN 0.388 nan 8.150 nan 0.000 0.509 122 K N 0.486 120.778 120.400 -0.181 0.000 2.156 122 K HA 0.429 4.749 4.320 -0.000 0.000 0.250 122 K C -0.339 176.436 176.600 0.293 0.000 0.955 122 K CA -0.491 55.853 56.287 0.095 0.000 0.855 122 K CB 1.370 33.895 32.500 0.042 0.000 1.101 122 K HN 0.666 nan 8.250 nan 0.000 0.434 123 T N 2.350 117.099 114.554 0.326 0.000 2.829 123 T HA 0.066 4.415 4.350 -0.000 0.000 0.293 123 T C -0.259 174.594 174.700 0.255 0.000 0.970 123 T CA 0.226 62.520 62.100 0.324 0.000 1.168 123 T CB 0.016 68.979 68.868 0.159 0.000 0.911 123 T HN 0.458 nan 8.240 nan 0.000 0.535 124 T N 5.932 120.689 114.554 0.339 0.000 2.893 124 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 124 T C -2.683 172.233 174.700 0.359 0.000 1.027 124 T CA -1.496 60.763 62.100 0.265 0.000 0.988 124 T CB 2.026 71.019 68.868 0.208 0.000 1.043 124 T HN 0.177 nan 8.240 nan 0.000 0.461 125 P HA 0.291 nan 4.420 nan 0.000 0.274 125 P C -2.553 174.868 177.300 0.202 0.000 1.237 125 P CA -1.552 61.719 63.100 0.285 0.000 0.793 125 P CB -0.101 31.684 31.700 0.143 0.000 0.977 126 P HA 0.098 nan 4.420 nan 0.000 0.287 126 P C -0.815 176.431 177.300 -0.091 0.000 1.281 126 P CA -0.061 63.036 63.100 -0.005 0.000 0.781 126 P CB 0.496 32.031 31.700 -0.277 0.000 0.903 127 S N 2.590 118.222 115.700 -0.114 0.000 2.498 127 S HA 0.166 4.636 4.470 -0.000 0.000 0.314 127 S C 0.576 174.776 174.600 -0.667 0.000 1.141 127 S CA -0.460 57.525 58.200 -0.358 0.000 1.087 127 S CB -0.349 62.685 63.200 -0.276 0.000 1.178 127 S HN 0.229 nan 8.310 nan 0.000 0.533 128 V N 5.154 124.753 119.914 -0.525 0.000 2.530 128 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 128 V C -0.697 175.104 176.094 -0.489 0.000 1.048 128 V CA -0.268 61.784 62.300 -0.413 0.000 0.997 128 V CB -0.062 31.623 31.823 -0.230 0.000 0.987 128 V HN 0.673 nan 8.190 nan 0.000 0.477 129 Y N 5.723 126.034 120.300 0.018 0.000 2.425 129 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 129 Y C -2.210 173.715 175.900 0.042 0.000 0.969 129 Y CA -3.015 55.105 58.100 0.032 0.000 1.052 129 Y CB 2.030 40.514 38.460 0.040 0.000 1.215 129 Y HN 0.432 nan 8.280 nan 0.000 0.451 130 P HA 0.357 nan 4.420 nan 0.000 0.282 130 P C -1.132 176.254 177.300 0.143 0.000 1.249 130 P CA -0.251 62.944 63.100 0.157 0.000 0.806 130 P CB 1.726 33.512 31.700 0.143 0.000 0.984 131 L N 2.022 123.314 121.223 0.116 0.000 2.376 131 L HA 0.749 5.089 4.340 -0.000 0.000 0.275 131 L C -0.103 176.767 176.870 0.000 0.000 0.987 131 L CA -0.647 54.235 54.840 0.069 0.000 0.828 131 L CB 1.962 44.065 42.059 0.073 0.000 1.249 131 L HN 0.428 nan 8.230 nan 0.000 0.409 132 A N 4.074 126.906 122.820 0.018 0.000 2.455 132 A HA 0.934 5.254 4.320 -0.000 0.000 0.300 132 A C -2.705 174.914 177.584 0.058 0.000 1.040 132 A CA -1.193 50.842 52.037 -0.002 0.000 0.697 132 A CB 1.355 20.469 19.000 0.190 0.000 1.265 132 A HN 0.466 nan 8.150 nan 0.000 0.407 133 P HA 0.401 nan 4.420 nan 0.000 0.277 133 P C 1.175 178.541 177.300 0.110 0.000 1.276 133 P CA 0.239 63.382 63.100 0.072 0.000 0.788 133 P CB 0.683 32.419 31.700 0.060 0.000 1.114 134 G N -1.094 107.754 108.800 0.079 0.000 2.473 134 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 134 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 134 G C 1.088 176.037 174.900 0.081 0.000 1.211 134 G CA 1.247 46.391 45.100 0.073 0.000 0.813 134 G HN 0.551 nan 8.290 nan 0.000 0.541 135 S N -2.418 113.325 115.700 0.072 0.000 2.099 135 S HA 0.270 4.740 4.470 -0.000 0.000 0.253 135 S C 1.915 176.551 174.600 0.060 0.000 0.937 135 S CA 1.075 59.316 58.200 0.068 0.000 1.507 135 S CB -0.816 62.412 63.200 0.047 0.000 1.110 135 S HN 0.601 nan 8.310 nan 0.000 0.532 136 A N 1.986 124.835 122.820 0.048 0.000 1.917 136 A HA 0.359 4.679 4.320 -0.000 0.000 0.219 136 A C 1.417 179.026 177.584 0.042 0.000 1.182 136 A CA 1.510 53.570 52.037 0.038 0.000 0.633 136 A CB -1.181 17.836 19.000 0.028 0.000 0.819 136 A HN 1.186 nan 8.150 nan 0.000 0.448 137 A N -0.765 122.086 122.820 0.051 0.000 2.594 137 A HA 0.310 4.630 4.320 -0.000 0.000 0.291 137 A C 0.630 178.253 177.584 0.065 0.000 1.374 137 A CA 1.004 53.072 52.037 0.051 0.000 1.025 137 A CB -0.321 18.710 19.000 0.051 0.000 1.072 137 A HN 0.453 nan 8.150 nan 0.000 0.555 138 Q N 1.017 120.845 119.800 0.047 0.000 1.988 138 Q HA 0.083 4.423 4.340 -0.000 0.000 0.199 138 Q C 0.578 176.598 176.000 0.033 0.000 0.767 138 Q CA 0.678 56.510 55.803 0.047 0.000 0.966 138 Q CB 0.343 29.106 28.738 0.042 0.000 1.219 138 Q HN 0.790 nan 8.270 nan 0.000 0.432 139 T N -0.856 113.713 114.554 0.026 0.000 2.754 139 T HA 0.123 4.473 4.350 -0.000 0.000 0.286 139 T C 0.611 175.322 174.700 0.018 0.000 0.997 139 T CA -0.040 62.071 62.100 0.019 0.000 0.982 139 T CB 0.161 69.038 68.868 0.014 0.000 1.027 139 T HN 0.467 nan 8.240 nan 0.000 0.529 140 N N 0.400 119.108 118.700 0.013 0.000 2.790 140 N HA -0.296 4.444 4.740 -0.000 0.000 0.272 140 N C 0.072 175.589 175.510 0.011 0.000 0.957 140 N CA 0.702 53.758 53.050 0.010 0.000 0.859 140 N CB -1.566 36.925 38.487 0.007 0.000 0.922 140 N HN 0.811 nan 8.380 nan 0.000 0.576 141 S N -2.619 113.091 115.700 0.016 0.000 3.402 141 S HA -0.211 4.259 4.470 -0.000 0.000 0.329 141 S C 0.116 174.728 174.600 0.021 0.000 1.194 141 S CA 1.351 59.563 58.200 0.020 0.000 0.951 141 S CB -0.633 62.576 63.200 0.014 0.000 0.975 141 S HN 0.640 nan 8.310 nan 0.000 0.574 142 M N 0.430 120.041 119.600 0.019 0.000 2.393 142 M HA 0.666 5.146 4.480 -0.000 0.000 0.299 142 M C -0.301 176.006 176.300 0.012 0.000 1.103 142 M CA -0.815 54.491 55.300 0.009 0.000 0.910 142 M CB 1.742 34.338 32.600 -0.007 0.000 1.659 142 M HN 0.066 nan 8.290 nan 0.000 0.445 143 V N 2.342 122.257 119.914 0.002 0.000 2.680 143 V HA 0.789 4.909 4.120 -0.000 0.000 0.309 143 V C -0.749 175.263 176.094 -0.136 0.000 1.052 143 V CA -0.071 62.218 62.300 -0.019 0.000 0.908 143 V CB 2.373 34.248 31.823 0.086 0.000 1.001 143 V HN 0.941 nan 8.190 nan 0.000 0.431 144 T N 7.622 122.081 114.554 -0.158 0.000 2.823 144 T HA 0.725 5.075 4.350 -0.000 0.000 0.279 144 T C -0.526 173.987 174.700 -0.312 0.000 0.998 144 T CA -0.201 61.774 62.100 -0.208 0.000 0.994 144 T CB 1.115 69.921 68.868 -0.104 0.000 0.960 144 T HN 0.587 nan 8.240 nan 0.000 0.448 145 L N 1.165 122.156 121.223 -0.387 0.000 2.250 145 L HA 0.992 5.332 4.340 -0.000 0.000 0.252 145 L C 0.253 176.980 176.870 -0.240 0.000 1.054 145 L CA -1.130 53.468 54.840 -0.403 0.000 0.856 145 L CB 2.373 44.063 42.059 -0.616 0.000 1.443 145 L HN 0.858 nan 8.230 nan 0.000 0.427 146 G N -0.664 108.126 108.800 -0.017 0.000 2.377 146 G HA2 0.393 4.353 3.960 -0.000 0.000 0.297 146 G HA3 0.393 4.353 3.960 -0.000 0.000 0.297 146 G C -2.097 173.022 174.900 0.366 0.000 1.547 146 G CA -0.539 44.722 45.100 0.268 0.000 0.833 146 G HN 0.586 nan 8.290 nan 0.000 0.583 147 c N 0.157 119.016 118.600 0.432 0.000 2.358 147 c HA 0.758 5.328 4.570 -0.000 0.000 0.342 147 c C 0.135 174.326 174.090 0.168 0.000 1.234 147 c CA -0.448 55.996 56.329 0.192 0.000 1.969 147 c CB 0.788 43.282 42.510 -0.027 0.000 2.346 147 c HN 0.801 nan 8.230 nan 0.000 0.525 148 L N 5.180 126.495 121.223 0.153 0.000 2.324 148 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 148 L C -0.124 176.819 176.870 0.122 0.000 1.012 148 L CA 0.005 54.949 54.840 0.174 0.000 0.859 148 L CB 0.922 43.120 42.059 0.231 0.000 1.224 148 L HN 0.618 nan 8.230 nan 0.000 0.429 149 V N 2.698 122.646 119.914 0.056 0.000 2.408 149 V HA 0.558 4.678 4.120 -0.000 0.000 0.267 149 V C -0.177 175.979 176.094 0.103 0.000 1.047 149 V CA -0.378 61.901 62.300 -0.036 0.000 0.937 149 V CB 0.892 32.605 31.823 -0.183 0.000 0.999 149 V HN 0.879 nan 8.190 nan 0.000 0.472 150 K N 4.143 124.607 120.400 0.106 0.000 2.316 150 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 150 K C 0.650 177.385 176.600 0.225 0.000 0.934 150 K CA -0.153 56.270 56.287 0.227 0.000 0.802 150 K CB 1.647 34.343 32.500 0.326 0.000 1.171 150 K HN 1.606 nan 8.250 nan 0.000 0.426 151 G N 2.906 111.847 108.800 0.236 0.000 2.272 151 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 151 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 151 G C -0.552 174.482 174.900 0.223 0.000 1.067 151 G CA 1.068 46.274 45.100 0.176 0.000 0.902 151 G HN 0.598 nan 8.290 nan 0.000 0.500 152 Y N -2.054 118.312 120.300 0.110 0.000 2.593 152 Y HA 0.906 5.457 4.550 0.000 0.000 0.330 152 Y C -0.203 175.898 175.900 0.335 0.000 1.223 152 Y CA -3.099 55.073 58.100 0.120 0.000 1.350 152 Y CB 1.112 39.472 38.460 -0.166 0.000 1.499 152 Y HN 0.698 nan 8.280 nan 0.000 0.554 153 F N 0.982 121.061 119.950 0.215 0.000 2.689 153 F HA 0.427 4.954 4.527 -0.000 0.000 0.314 153 F C -3.177 172.856 175.800 0.389 0.000 1.068 153 F CA -1.440 56.683 58.000 0.204 0.000 1.023 153 F CB 1.378 40.406 39.000 0.047 0.000 1.264 153 F HN 0.500 nan 8.300 nan 0.000 0.474 154 P HA 0.267 nan 4.420 nan 0.000 0.321 154 P C -0.962 176.295 177.300 -0.072 0.000 1.304 154 P CA -0.175 62.393 63.100 -0.887 0.000 0.759 154 P CB 1.237 32.378 31.700 -0.932 0.000 1.385 155 E N 0.053 120.160 120.200 -0.156 0.000 2.371 155 E HA 0.293 4.643 4.350 -0.000 0.000 0.257 155 E C -1.771 174.843 176.600 0.024 0.000 1.134 155 E CA -1.054 55.286 56.400 -0.100 0.000 0.919 155 E CB 0.081 29.567 29.700 -0.356 0.000 1.025 155 E HN 0.442 nan 8.360 nan 0.000 0.438 156 P HA 0.342 nan 4.420 nan 0.000 0.290 156 P C -1.127 176.232 177.300 0.098 0.000 1.307 156 P CA -0.638 62.500 63.100 0.064 0.000 0.948 156 P CB 1.551 33.256 31.700 0.008 0.000 1.312 157 V N -3.293 116.596 119.914 -0.042 0.000 2.735 157 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 157 V C -0.334 175.688 176.094 -0.121 0.000 1.061 157 V CA -0.494 61.706 62.300 -0.166 0.000 0.913 157 V CB 1.398 32.895 31.823 -0.543 0.000 1.005 157 V HN 0.474 nan 8.190 nan 0.000 0.428 158 T N 3.851 118.344 114.554 -0.100 0.000 2.801 158 T HA 0.576 4.926 4.350 -0.000 0.000 0.306 158 T C -0.188 174.436 174.700 -0.127 0.000 1.020 158 T CA -0.236 61.812 62.100 -0.087 0.000 0.948 158 T CB 1.031 69.865 68.868 -0.058 0.000 0.962 158 T HN 0.664 nan 8.240 nan 0.000 0.465 159 V N 4.729 124.562 119.914 -0.136 0.000 2.427 159 V HA 0.721 4.841 4.120 -0.000 0.000 0.286 159 V C 0.606 176.590 176.094 -0.183 0.000 1.034 159 V CA -0.719 61.462 62.300 -0.197 0.000 0.893 159 V CB 1.455 33.163 31.823 -0.192 0.000 0.982 159 V HN 1.054 nan 8.190 nan 0.000 0.452 160 T N 0.203 114.593 114.554 -0.273 0.000 2.883 160 T HA 0.674 5.024 4.350 -0.000 0.000 0.296 160 T C -1.444 173.031 174.700 -0.376 0.000 1.117 160 T CA -0.764 61.224 62.100 -0.187 0.000 1.006 160 T CB 1.679 70.488 68.868 -0.098 0.000 1.191 160 T HN 0.458 nan 8.240 nan 0.000 0.508 161 W N 1.182 122.457 121.300 -0.042 0.000 2.532 161 W HA 0.557 5.217 4.660 -0.000 0.000 0.321 161 W C -0.122 176.383 176.519 -0.024 0.000 1.037 161 W CA -0.288 57.036 57.345 -0.036 0.000 1.220 161 W CB 0.935 30.366 29.460 -0.047 0.000 1.361 161 W HN 0.790 nan 8.180 nan 0.000 0.468 162 N N 2.535 121.330 118.700 0.157 0.000 2.671 162 N HA -0.233 4.507 4.740 -0.000 0.000 0.261 162 N C 0.219 175.759 175.510 0.051 0.000 1.053 162 N CA 1.601 54.713 53.050 0.102 0.000 0.732 162 N CB -1.514 37.052 38.487 0.132 0.000 0.887 162 N HN 0.575 nan 8.380 nan 0.000 0.546 163 S N -2.471 113.233 115.700 0.007 0.000 3.445 163 S HA -0.206 4.264 4.470 -0.000 0.000 0.319 163 S C 1.471 176.074 174.600 0.004 0.000 1.209 163 S CA 1.985 60.182 58.200 -0.006 0.000 0.934 163 S CB -1.471 61.730 63.200 0.001 0.000 0.999 163 S HN 1.657 nan 8.310 nan 0.000 0.582 164 G N -0.699 108.113 108.800 0.020 0.000 2.258 164 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.233 164 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.233 164 G C 0.876 175.801 174.900 0.043 0.000 1.006 164 G CA 0.643 45.760 45.100 0.028 0.000 0.620 164 G HN 0.935 nan 8.290 nan 0.000 0.511 165 S N -0.328 115.399 115.700 0.045 0.000 2.419 165 S HA 0.108 4.578 4.470 -0.000 0.000 0.233 165 S C 1.149 175.778 174.600 0.049 0.000 1.016 165 S CA 0.841 59.065 58.200 0.040 0.000 0.974 165 S CB 0.049 63.271 63.200 0.036 0.000 0.786 165 S HN 0.533 nan 8.310 nan 0.000 0.492 166 L N 2.725 123.999 121.223 0.086 0.000 2.352 166 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 166 L C 0.911 177.823 176.870 0.070 0.000 1.109 166 L CA -0.379 54.507 54.840 0.076 0.000 0.952 166 L CB 0.406 42.541 42.059 0.127 0.000 1.314 166 L HN 0.280 nan 8.230 nan 0.000 0.427 167 S N 0.249 115.958 115.700 0.015 0.000 2.433 167 S HA 0.091 4.561 4.470 -0.000 0.000 0.216 167 S C 0.826 175.383 174.600 -0.072 0.000 1.031 167 S CA -0.161 58.034 58.200 -0.008 0.000 0.931 167 S CB -0.094 63.101 63.200 -0.009 0.000 0.875 167 S HN 0.520 nan 8.310 nan 0.000 0.553 168 S N 1.701 117.354 115.700 -0.078 0.000 2.546 168 S HA 0.469 4.939 4.470 -0.000 0.000 0.290 168 S C 1.207 175.706 174.600 -0.168 0.000 1.262 168 S CA 0.402 58.535 58.200 -0.111 0.000 1.083 168 S CB 0.196 63.350 63.200 -0.077 0.000 0.859 168 S HN 1.205 nan 8.310 nan 0.000 0.495 169 G N 1.909 110.565 108.800 -0.240 0.000 2.218 169 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 169 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 169 G C 0.070 174.687 174.900 -0.472 0.000 0.994 169 G CA -0.236 44.679 45.100 -0.308 0.000 0.637 169 G HN 0.701 nan 8.290 nan 0.000 0.505 170 V N 0.808 120.452 119.914 -0.449 0.000 2.732 170 V HA 0.564 4.684 4.120 -0.000 0.000 0.297 170 V C 0.306 176.054 176.094 -0.577 0.000 1.060 170 V CA -0.007 62.038 62.300 -0.426 0.000 1.038 170 V CB 1.304 33.025 31.823 -0.170 0.000 1.003 170 V HN 0.411 nan 8.190 nan 0.000 0.481 171 H N 0.789 119.713 119.070 -0.244 0.000 2.808 171 H HA 0.286 4.842 4.556 0.000 0.000 0.268 171 H C -0.465 174.476 175.328 -0.645 0.000 1.306 171 H CA -0.451 55.311 56.048 -0.476 0.000 1.565 171 H CB 0.916 30.316 29.762 -0.605 0.000 1.632 171 H HN 0.639 nan 8.280 nan 0.000 0.525 172 T N 4.023 118.422 114.554 -0.259 0.000 2.992 172 T HA 0.121 4.471 4.350 -0.000 0.000 0.299 172 T C 0.207 174.812 174.700 -0.158 0.000 1.027 172 T CA -0.407 61.610 62.100 -0.138 0.000 1.001 172 T CB -0.629 68.229 68.868 -0.017 0.000 1.005 172 T HN 0.206 nan 8.240 nan 0.000 0.599 173 F N 3.278 123.289 119.950 0.101 0.000 2.506 173 F HA 0.297 4.824 4.527 -0.000 0.000 0.351 173 F C -1.544 174.293 175.800 0.061 0.000 1.136 173 F CA -2.350 55.693 58.000 0.072 0.000 1.298 173 F CB -0.459 38.580 39.000 0.065 0.000 1.145 173 F HN 0.305 nan 8.300 nan 0.000 0.593 174 P HA 0.177 nan 4.420 nan 0.000 0.269 174 P C -1.091 176.296 177.300 0.144 0.000 1.215 174 P CA -0.253 62.931 63.100 0.140 0.000 0.780 174 P CB 0.548 32.317 31.700 0.116 0.000 0.898 175 A N 2.548 125.424 122.820 0.093 0.000 2.328 175 A HA 0.450 4.770 4.320 -0.000 0.000 0.284 175 A C -0.189 177.504 177.584 0.181 0.000 1.160 175 A CA -0.375 51.737 52.037 0.124 0.000 0.818 175 A CB 0.086 19.110 19.000 0.039 0.000 1.087 175 A HN 0.358 nan 8.150 nan 0.000 0.504 176 V N 2.643 122.699 119.914 0.237 0.000 2.617 176 V HA 0.298 4.418 4.120 -0.000 0.000 0.298 176 V C 0.017 176.287 176.094 0.293 0.000 1.048 176 V CA -0.507 61.928 62.300 0.225 0.000 0.964 176 V CB 1.480 33.379 31.823 0.126 0.000 1.004 176 V HN 0.780 nan 8.190 nan 0.000 0.466 177 L N 3.780 125.094 121.223 0.152 0.000 2.353 177 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 177 L C 0.049 176.849 176.870 -0.115 0.000 1.085 177 L CA -0.170 54.574 54.840 -0.160 0.000 0.938 177 L CB 0.710 42.614 42.059 -0.258 0.000 1.312 177 L HN 0.768 nan 8.230 nan 0.000 0.429 178 Q N 3.424 123.172 119.800 -0.087 0.000 2.369 178 Q HA 0.349 4.689 4.340 -0.000 0.000 0.247 178 Q C 0.323 176.265 176.000 -0.096 0.000 1.083 178 Q CA 0.570 56.338 55.803 -0.058 0.000 0.905 178 Q CB 0.180 28.909 28.738 -0.014 0.000 1.305 178 Q HN 0.751 nan 8.270 nan 0.000 0.465 179 S N 3.444 119.086 115.700 -0.097 0.000 3.527 179 S HA -0.203 4.267 4.470 -0.000 0.000 0.409 179 S C -0.269 174.228 174.600 -0.173 0.000 0.900 179 S CA 0.556 58.691 58.200 -0.109 0.000 1.320 179 S CB -1.842 61.312 63.200 -0.076 0.000 0.915 179 S HN 0.899 nan 8.310 nan 0.000 0.575 180 D N -0.570 119.692 120.400 -0.229 0.000 2.911 180 D HA -0.184 4.456 4.640 -0.000 0.000 0.227 180 D C -0.119 175.917 176.300 -0.440 0.000 1.164 180 D CA 1.857 55.641 54.000 -0.359 0.000 0.782 180 D CB -1.065 39.524 40.800 -0.351 0.000 1.094 180 D HN 0.864 nan 8.370 nan 0.000 0.425 181 L N -0.607 120.401 121.223 -0.358 0.000 2.466 181 L HA 0.423 4.763 4.340 -0.000 0.000 0.258 181 L C -0.395 176.269 176.870 -0.342 0.000 0.973 181 L CA -0.989 53.682 54.840 -0.281 0.000 0.826 181 L CB 1.704 43.687 42.059 -0.127 0.000 1.372 181 L HN -0.241 nan 8.230 nan 0.000 0.409 182 Y N 0.196 120.376 120.300 -0.199 0.000 2.488 182 Y HA 0.704 5.254 4.550 -0.000 0.000 0.325 182 Y C 0.456 176.301 175.900 -0.092 0.000 1.204 182 Y CA -0.632 57.289 58.100 -0.298 0.000 1.229 182 Y CB 2.132 40.093 38.460 -0.833 0.000 1.274 182 Y HN 0.444 nan 8.280 nan 0.000 0.493 183 T N 2.969 117.690 114.554 0.278 0.000 3.291 183 T HA 0.641 4.991 4.350 -0.000 0.000 0.344 183 T C -1.691 173.178 174.700 0.281 0.000 1.293 183 T CA -0.606 61.670 62.100 0.293 0.000 1.108 183 T CB 0.259 69.239 68.868 0.186 0.000 1.231 183 T HN 0.751 nan 8.240 nan 0.000 0.474 184 L N 1.515 122.901 121.223 0.272 0.000 2.503 184 L HA 1.068 5.408 4.340 -0.000 0.000 0.248 184 L C -1.014 175.977 176.870 0.202 0.000 1.126 184 L CA -0.807 54.168 54.840 0.225 0.000 0.929 184 L CB 1.633 43.824 42.059 0.219 0.000 1.544 184 L HN 0.597 nan 8.230 nan 0.000 0.404 185 S N -0.788 115.064 115.700 0.253 0.000 2.596 185 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 185 S C -1.297 173.512 174.600 0.348 0.000 1.155 185 S CA -0.577 57.791 58.200 0.280 0.000 0.827 185 S CB 1.644 65.013 63.200 0.282 0.000 1.130 185 S HN 0.825 nan 8.310 nan 0.000 0.467 186 S N 2.002 117.901 115.700 0.332 0.000 2.571 186 S HA 0.483 4.953 4.470 -0.000 0.000 0.238 186 S C -0.593 174.252 174.600 0.409 0.000 1.153 186 S CA -0.576 57.820 58.200 0.327 0.000 1.141 186 S CB 0.100 63.500 63.200 0.334 0.000 1.133 186 S HN 0.831 nan 8.310 nan 0.000 0.464 187 S N 3.014 118.847 115.700 0.222 0.000 2.565 187 S HA 0.706 5.176 4.470 -0.000 0.000 0.276 187 S C -0.082 174.350 174.600 -0.280 0.000 1.326 187 S CA -0.616 57.610 58.200 0.044 0.000 1.045 187 S CB 1.534 64.824 63.200 0.150 0.000 0.918 187 S HN 0.888 nan 8.310 nan 0.000 0.505 188 V N 2.442 121.996 119.914 -0.599 0.000 2.588 188 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 188 V C -0.667 175.111 176.094 -0.526 0.000 1.042 188 V CA -0.290 61.511 62.300 -0.832 0.000 0.877 188 V CB 2.235 33.023 31.823 -1.724 0.000 0.996 188 V HN 1.097 nan 8.190 nan 0.000 0.425 189 T N 6.572 120.903 114.554 -0.371 0.000 2.756 189 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 189 T C -0.401 174.181 174.700 -0.196 0.000 0.985 189 T CA -0.292 61.663 62.100 -0.241 0.000 0.955 189 T CB 1.098 69.876 68.868 -0.149 0.000 0.930 189 T HN 0.849 nan 8.240 nan 0.000 0.451 190 V N 2.492 122.309 119.914 -0.162 0.000 2.667 190 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 190 V C -2.821 173.270 176.094 -0.005 0.000 1.048 190 V CA -3.409 58.849 62.300 -0.070 0.000 0.928 190 V CB 1.326 33.138 31.823 -0.019 0.000 1.004 190 V HN 0.463 nan 8.190 nan 0.000 0.444 191 P HA 0.219 nan 4.420 nan 0.000 0.268 191 P C 0.988 178.325 177.300 0.061 0.000 1.485 191 P CA 0.413 63.530 63.100 0.027 0.000 1.102 191 P CB 0.587 32.297 31.700 0.017 0.000 1.501 192 S N 1.801 117.547 115.700 0.076 0.000 2.674 192 S HA -0.303 4.167 4.470 -0.000 0.000 0.389 192 S C 1.155 175.814 174.600 0.099 0.000 1.310 192 S CA 2.226 60.488 58.200 0.103 0.000 1.629 192 S CB -1.553 61.685 63.200 0.064 0.000 1.500 192 S HN 0.500 nan 8.310 nan 0.000 0.478 193 S N 1.515 117.248 115.700 0.055 0.000 3.864 193 S HA 0.310 4.780 4.470 -0.000 0.000 0.202 193 S C 0.928 175.550 174.600 0.036 0.000 1.402 193 S CA 0.431 58.649 58.200 0.030 0.000 1.072 193 S CB -0.391 62.818 63.200 0.016 0.000 1.383 193 S HN 0.787 nan 8.310 nan 0.000 0.458 194 T N -2.139 112.456 114.554 0.069 0.000 3.444 194 T HA 0.052 4.402 4.350 -0.000 0.000 0.171 194 T C 1.653 176.421 174.700 0.114 0.000 0.918 194 T CA -0.155 61.998 62.100 0.088 0.000 0.974 194 T CB -0.573 68.360 68.868 0.108 0.000 1.239 194 T HN 0.515 nan 8.240 nan 0.000 0.300 195 W N 3.550 124.847 121.300 -0.005 0.000 2.305 195 W HA -0.010 4.651 4.660 0.000 0.000 0.308 195 W C -1.742 174.785 176.519 0.014 0.000 1.226 195 W CA 1.921 59.270 57.345 0.006 0.000 1.253 195 W CB -2.579 26.881 29.460 -0.001 0.000 1.146 195 W HN 0.350 nan 8.180 nan 0.000 0.507 196 P HA -0.044 nan 4.420 nan 0.000 0.228 196 P C 0.582 177.681 177.300 -0.336 0.000 1.151 196 P CA 1.877 64.496 63.100 -0.802 0.000 0.770 196 P CB -0.069 31.227 31.700 -0.674 0.000 0.786 197 S N -1.412 114.184 115.700 -0.173 0.000 3.073 197 S HA 0.207 4.677 4.470 -0.000 0.000 0.252 197 S C -0.167 174.424 174.600 -0.015 0.000 0.953 197 S CA -0.279 57.872 58.200 -0.082 0.000 1.105 197 S CB 0.454 63.611 63.200 -0.071 0.000 1.070 197 S HN -0.041 nan 8.310 nan 0.000 0.574 198 E N 2.016 122.232 120.200 0.027 0.000 2.343 198 E HA 0.236 4.586 4.350 -0.000 0.000 0.278 198 E C -0.844 175.828 176.600 0.120 0.000 0.910 198 E CA -0.396 56.046 56.400 0.071 0.000 0.757 198 E CB 1.906 31.654 29.700 0.080 0.000 1.218 198 E HN 0.273 nan 8.360 nan 0.000 0.435 199 T N -1.029 113.588 114.554 0.104 0.000 2.784 199 T HA 0.316 4.665 4.350 -0.000 0.000 0.291 199 T C 0.328 175.129 174.700 0.167 0.000 0.942 199 T CA -0.491 61.685 62.100 0.127 0.000 1.161 199 T CB -0.176 68.747 68.868 0.091 0.000 0.885 199 T HN 0.122 nan 8.240 nan 0.000 0.534 200 V N 4.054 124.104 119.914 0.227 0.000 2.443 200 V HA 0.380 4.500 4.120 -0.000 0.000 0.272 200 V C 0.018 176.324 176.094 0.353 0.000 1.002 200 V CA -0.801 61.667 62.300 0.280 0.000 0.840 200 V CB 1.033 32.995 31.823 0.231 0.000 1.042 200 V HN 1.085 nan 8.190 nan 0.000 0.446 201 T N 2.562 117.294 114.554 0.297 0.000 2.885 201 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 201 T C -0.063 174.596 174.700 -0.067 0.000 1.019 201 T CA -0.520 61.666 62.100 0.142 0.000 1.010 201 T CB 1.845 70.750 68.868 0.060 0.000 1.022 201 T HN 0.851 nan 8.240 nan 0.000 0.466 202 c N 1.969 120.323 118.600 -0.410 0.000 2.376 202 c HA 0.765 5.335 4.570 -0.000 0.000 0.335 202 c C -0.313 173.504 174.090 -0.455 0.000 1.229 202 c CA -1.162 54.645 56.329 -0.870 0.000 1.867 202 c CB -0.585 41.072 42.510 -1.421 0.000 2.319 202 c HN 0.876 nan 8.230 nan 0.000 0.515 203 N N 2.086 120.543 118.700 -0.405 0.000 2.699 203 N HA 0.438 5.178 4.740 -0.000 0.000 0.232 203 N C -0.879 174.484 175.510 -0.245 0.000 1.027 203 N CA -0.445 52.458 53.050 -0.245 0.000 0.920 203 N CB 1.365 39.753 38.487 -0.165 0.000 1.148 203 N HN 0.616 nan 8.380 nan 0.000 0.509 204 V N 1.304 121.079 119.914 -0.230 0.000 2.356 204 V HA 0.541 4.661 4.120 -0.000 0.000 0.258 204 V C 0.338 176.340 176.094 -0.153 0.000 1.065 204 V CA -0.746 61.425 62.300 -0.216 0.000 0.935 204 V CB 0.036 31.720 31.823 -0.231 0.000 1.061 204 V HN 0.701 nan 8.190 nan 0.000 0.484 205 A N 4.107 126.850 122.820 -0.128 0.000 2.276 205 A HA 0.573 4.893 4.320 -0.000 0.000 0.316 205 A C -0.241 177.332 177.584 -0.018 0.000 1.229 205 A CA -0.457 51.539 52.037 -0.068 0.000 0.851 205 A CB 0.250 19.215 19.000 -0.059 0.000 1.165 205 A HN 0.956 nan 8.150 nan 0.000 0.513 206 H N 4.517 123.518 119.070 -0.115 0.000 2.736 206 H HA 0.292 4.847 4.556 -0.000 0.000 0.271 206 H C -2.227 173.075 175.328 -0.043 0.000 1.184 206 H CA -2.126 53.864 56.048 -0.097 0.000 1.378 206 H CB 1.454 31.157 29.762 -0.099 0.000 1.428 206 H HN 0.409 nan 8.280 nan 0.000 0.500 207 P HA -0.209 nan 4.420 nan 0.000 0.216 207 P C 1.430 178.603 177.300 -0.210 0.000 1.153 207 P CA 2.000 65.042 63.100 -0.097 0.000 0.858 207 P CB 0.241 31.918 31.700 -0.038 0.000 0.789 208 A N 0.006 122.607 122.820 -0.364 0.000 1.892 208 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 208 A C 2.177 179.546 177.584 -0.358 0.000 1.188 208 A CA 2.656 54.472 52.037 -0.368 0.000 0.631 208 A CB -1.576 17.209 19.000 -0.359 0.000 0.822 208 A HN 0.370 nan 8.150 nan 0.000 0.447 209 S N -1.805 113.558 115.700 -0.563 0.000 2.577 209 S HA 0.283 4.753 4.470 -0.000 0.000 0.219 209 S C 0.569 175.099 174.600 -0.117 0.000 0.962 209 S CA 0.700 58.769 58.200 -0.218 0.000 0.921 209 S CB -0.285 62.877 63.200 -0.063 0.000 0.789 209 S HN 0.834 nan 8.310 nan 0.000 0.497 210 S N 0.914 116.533 115.700 -0.135 0.000 3.581 210 S HA -0.131 4.339 4.470 -0.000 0.000 0.354 210 S C 0.020 174.597 174.600 -0.039 0.000 1.059 210 S CA 1.062 59.220 58.200 -0.070 0.000 1.060 210 S CB -2.333 60.839 63.200 -0.047 0.000 0.908 210 S HN 0.823 nan 8.310 nan 0.000 0.475 211 T N 1.364 115.902 114.554 -0.027 0.000 2.824 211 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 211 T C -0.354 174.344 174.700 -0.003 0.000 0.993 211 T CA -0.736 61.365 62.100 0.001 0.000 0.967 211 T CB 2.228 71.120 68.868 0.039 0.000 0.960 211 T HN 0.323 nan 8.240 nan 0.000 0.441 212 K N 2.309 122.695 120.400 -0.024 0.000 2.482 212 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 212 K C -1.146 175.422 176.600 -0.054 0.000 0.936 212 K CA -0.777 55.483 56.287 -0.044 0.000 0.791 212 K CB 1.688 34.161 32.500 -0.043 0.000 1.213 212 K HN 0.554 nan 8.250 nan 0.000 0.428 213 V N -0.537 119.330 119.914 -0.078 0.000 3.130 213 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 213 V C -1.613 174.421 176.094 -0.100 0.000 1.158 213 V CA -0.725 61.527 62.300 -0.079 0.000 1.029 213 V CB 2.190 33.962 31.823 -0.086 0.000 1.057 213 V HN 0.811 nan 8.190 nan 0.000 0.436 214 D N 1.592 121.943 120.400 -0.082 0.000 2.757 214 D HA 0.615 5.255 4.640 -0.000 0.000 0.249 214 D C -0.986 175.276 176.300 -0.063 0.000 1.168 214 D CA -0.419 53.528 54.000 -0.088 0.000 0.870 214 D CB 1.844 42.608 40.800 -0.060 0.000 1.411 214 D HN 0.478 nan 8.370 nan 0.000 0.525 215 K N 2.098 122.451 120.400 -0.079 0.000 2.527 215 K HA 0.224 4.544 4.320 -0.000 0.000 0.240 215 K C -0.650 175.965 176.600 0.025 0.000 0.989 215 K CA -0.610 55.663 56.287 -0.023 0.000 0.985 215 K CB 1.463 33.946 32.500 -0.029 0.000 1.221 215 K HN 0.317 nan 8.250 nan 0.000 0.458 216 K N 4.499 124.937 120.400 0.063 0.000 2.363 216 K HA 0.108 4.428 4.320 -0.000 0.000 0.289 216 K C 0.123 176.831 176.600 0.178 0.000 1.063 216 K CA -0.424 55.936 56.287 0.122 0.000 0.967 216 K CB 0.376 32.940 32.500 0.107 0.000 0.987 216 K HN 0.362 nan 8.250 nan 0.000 0.473 217 I N 6.789 127.505 120.570 0.243 0.000 2.576 217 I HA -0.038 4.132 4.170 -0.000 0.000 0.288 217 I C 0.380 176.777 176.117 0.468 0.000 1.126 217 I CA 0.116 61.581 61.300 0.275 0.000 1.362 217 I CB -0.402 37.704 38.000 0.177 0.000 1.419 217 I HN 0.320 nan 8.210 nan 0.000 0.533 218 V N 6.035 126.196 119.914 0.411 0.000 2.667 218 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 218 V C -2.543 173.796 176.094 0.408 0.000 1.048 218 V CA -2.482 60.043 62.300 0.376 0.000 0.928 218 V CB 1.405 33.333 31.823 0.174 0.000 1.004 218 V HN 0.460 nan 8.190 nan 0.000 0.444 219 P HA 0.215 nan 4.420 nan 0.000 0.267 219 P C -0.355 177.010 177.300 0.109 0.000 1.209 219 P CA -0.084 63.061 63.100 0.075 0.000 0.763 219 P CB 0.309 31.842 31.700 -0.279 0.000 0.816 220 K N 0.000 120.493 120.400 0.154 0.000 2.780 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K CA 0.000 56.349 56.287 0.104 0.000 0.838 220 K CB 0.000 32.567 32.500 0.112 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543