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 1r4z_1_B DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.328 175.328 0.000 0.000 0.993 3 H CA 0.000 55.956 56.048 -0.153 0.000 1.023 3 H CB 0.000 29.485 29.762 -0.461 0.000 1.292 4 N N 4.058 122.877 118.700 0.199 0.000 2.453 4 N HA 0.068 4.809 4.740 0.002 0.000 0.253 4 N C -2.317 173.312 175.510 0.199 0.000 1.252 4 N CA -1.211 51.931 53.050 0.154 0.000 0.917 4 N CB 0.640 39.202 38.487 0.126 0.000 1.117 4 N HN 0.286 nan 8.380 nan 0.000 0.442 5 P HA 0.008 nan 4.420 nan 0.000 0.269 5 P C -0.859 176.572 177.300 0.219 0.000 1.209 5 P CA 0.031 63.279 63.100 0.246 0.000 0.776 5 P CB 0.732 32.623 31.700 0.319 0.000 0.876 6 V N 3.481 123.510 119.914 0.193 0.000 2.398 6 V HA 0.192 4.313 4.120 0.002 0.000 0.286 6 V C 0.420 176.593 176.094 0.132 0.000 1.026 6 V CA -0.686 61.675 62.300 0.102 0.000 0.868 6 V CB 1.827 33.636 31.823 -0.025 0.000 0.982 6 V HN 0.257 nan 8.190 nan 0.000 0.443 7 V N 6.592 126.570 119.914 0.106 0.000 2.370 7 V HA 0.449 4.570 4.120 0.002 0.000 0.279 7 V C 0.073 176.121 176.094 -0.076 0.000 1.029 7 V CA -0.310 62.065 62.300 0.125 0.000 0.870 7 V CB 1.390 33.320 31.823 0.177 0.000 0.984 7 V HN 0.828 nan 8.190 nan 0.000 0.451 8 M N 5.304 124.756 119.600 -0.248 0.000 2.180 8 M HA 0.524 5.005 4.480 0.002 0.000 0.350 8 M C -0.941 175.101 176.300 -0.430 0.000 1.125 8 M CA -0.532 54.370 55.300 -0.663 0.000 1.031 8 M CB 1.859 33.620 32.600 -1.398 0.000 1.623 8 M HN 0.349 nan 8.290 nan 0.000 0.451 9 V N 3.176 122.998 119.914 -0.153 0.000 2.350 9 V HA 0.281 4.402 4.120 0.002 0.000 0.285 9 V C -0.264 176.099 176.094 0.448 0.000 1.014 9 V CA -0.893 61.486 62.300 0.130 0.000 0.831 9 V CB 0.489 32.408 31.823 0.159 0.000 1.000 9 V HN 0.896 nan 8.190 nan 0.000 0.433 10 H N 2.725 122.121 119.070 0.544 0.000 2.544 10 H HA 0.794 5.351 4.556 0.002 0.000 0.365 10 H C 0.537 176.020 175.328 0.259 0.000 1.268 10 H CA 0.074 56.360 56.048 0.396 0.000 1.400 10 H CB 0.774 30.684 29.762 0.248 0.000 1.538 10 H HN 0.624 nan 8.280 nan 0.000 0.597 11 G N -0.252 108.817 108.800 0.448 0.000 2.606 11 G HA2 0.376 4.337 3.960 0.002 0.000 0.262 11 G HA3 0.376 4.337 3.960 0.002 0.000 0.262 11 G C -0.255 174.802 174.900 0.261 0.000 1.394 11 G CA -1.152 44.099 45.100 0.251 0.000 1.044 11 G HN 0.728 nan 8.290 nan 0.000 0.553 12 I N 1.175 121.799 120.570 0.090 0.000 2.668 12 I HA 0.220 4.391 4.170 0.002 0.000 0.285 12 I C 1.559 177.700 176.117 0.039 0.000 1.168 12 I CA 1.470 62.796 61.300 0.044 0.000 1.424 12 I CB 0.429 38.417 38.000 -0.020 0.000 1.377 12 I HN 0.870 nan 8.210 nan 0.000 0.560 13 G N 4.241 113.061 108.800 0.033 0.000 2.168 13 G HA2 -0.209 3.752 3.960 0.002 0.000 0.263 13 G HA3 -0.209 3.752 3.960 0.002 0.000 0.263 13 G C 0.554 175.406 174.900 -0.079 0.000 0.977 13 G CA 0.080 45.175 45.100 -0.009 0.000 0.659 13 G HN 1.004 nan 8.290 nan 0.000 0.533 14 G N -0.800 107.917 108.800 -0.138 0.000 2.588 14 G HA2 0.834 4.795 3.960 0.002 0.000 0.281 14 G HA3 0.834 4.795 3.960 0.002 0.000 0.281 14 G C 0.078 174.544 174.900 -0.723 0.000 1.236 14 G CA 0.384 45.267 45.100 -0.362 0.000 0.969 14 G HN 1.662 nan 8.290 nan 0.000 0.504 15 A N -1.455 120.999 122.820 -0.610 0.000 2.594 15 A HA 0.650 4.971 4.320 0.002 0.000 0.291 15 A C 1.033 178.583 177.584 -0.057 0.000 1.105 15 A CA 0.253 52.101 52.037 -0.315 0.000 0.694 15 A CB 0.976 19.984 19.000 0.013 0.000 1.291 15 A HN 0.680 nan 8.150 nan 0.000 0.410 16 S N -0.052 115.772 115.700 0.207 0.000 2.383 16 S HA -0.142 4.329 4.470 0.002 0.000 0.229 16 S C 1.303 176.110 174.600 0.346 0.000 1.030 16 S CA 2.305 60.701 58.200 0.327 0.000 1.002 16 S CB -0.598 62.747 63.200 0.242 0.000 0.829 16 S HN 1.062 nan 8.310 nan 0.000 0.467 17 F N 1.887 121.880 119.950 0.071 0.000 2.816 17 F HA 0.324 4.852 4.527 0.002 0.000 0.302 17 F C 1.130 176.946 175.800 0.026 0.000 1.178 17 F CA -0.499 57.540 58.000 0.064 0.000 1.421 17 F CB -1.060 37.963 39.000 0.038 0.000 1.114 17 F HN -0.035 nan 8.300 nan 0.000 0.573 18 N N 0.810 119.294 118.700 -0.360 0.000 2.309 18 N HA -0.134 4.607 4.740 0.002 0.000 0.182 18 N C 0.831 176.019 175.510 -0.538 0.000 1.018 18 N CA 1.046 53.758 53.050 -0.563 0.000 0.876 18 N CB -0.514 37.532 38.487 -0.736 0.000 0.972 18 N HN 0.395 nan 8.380 nan 0.000 0.434 19 F N 0.338 120.237 119.950 -0.084 0.000 2.692 19 F HA 0.346 4.874 4.527 0.001 0.000 0.303 19 F C 1.863 177.664 175.800 0.002 0.000 1.114 19 F CA -0.488 57.468 58.000 -0.074 0.000 1.361 19 F CB -0.388 38.586 39.000 -0.043 0.000 1.063 19 F HN -0.062 nan 8.300 nan 0.000 0.550 20 A N 0.568 123.504 122.820 0.193 0.000 1.908 20 A HA -0.128 4.193 4.320 0.002 0.000 0.218 20 A C 2.615 180.301 177.584 0.171 0.000 1.181 20 A CA 2.033 54.188 52.037 0.198 0.000 0.627 20 A CB -1.335 17.803 19.000 0.230 0.000 0.818 20 A HN 0.426 nan 8.150 nan 0.000 0.445 21 G N -0.181 108.736 108.800 0.196 0.000 2.404 21 G HA2 -0.152 3.809 3.960 0.002 0.000 0.215 21 G HA3 -0.152 3.809 3.960 0.002 0.000 0.215 21 G C 1.533 176.506 174.900 0.122 0.000 1.174 21 G CA 1.054 46.264 45.100 0.184 0.000 0.780 21 G HN 0.477 nan 8.290 nan 0.000 0.537 22 I N 0.322 120.937 120.570 0.074 0.000 2.286 22 I HA -0.150 4.021 4.170 0.002 0.000 0.248 22 I C 2.826 178.995 176.117 0.086 0.000 1.115 22 I CA 1.093 62.438 61.300 0.075 0.000 1.392 22 I CB -0.141 37.909 38.000 0.083 0.000 1.065 22 I HN 0.117 nan 8.210 nan 0.000 0.418 23 K N 0.176 120.625 120.400 0.082 0.000 2.002 23 K HA -0.182 4.139 4.320 0.002 0.000 0.209 23 K C 2.379 179.005 176.600 0.042 0.000 1.048 23 K CA 1.757 58.064 56.287 0.033 0.000 0.930 23 K CB -0.329 32.203 32.500 0.054 0.000 0.714 23 K HN 0.155 nan 8.250 nan 0.000 0.438 24 S N 0.383 116.132 115.700 0.081 0.000 2.370 24 S HA -0.219 4.252 4.470 0.002 0.000 0.226 24 S C 1.956 176.602 174.600 0.076 0.000 1.033 24 S CA 1.283 59.529 58.200 0.077 0.000 1.011 24 S CB -0.362 62.895 63.200 0.094 0.000 0.852 24 S HN 0.398 nan 8.310 nan 0.000 0.457 25 Y N 1.848 122.145 120.300 -0.005 0.000 2.114 25 Y HA -0.032 4.519 4.550 0.001 0.000 0.284 25 Y C 1.939 177.824 175.900 -0.026 0.000 1.143 25 Y CA 1.795 59.885 58.100 -0.017 0.000 1.135 25 Y CB -0.602 37.831 38.460 -0.046 0.000 0.980 25 Y HN 0.247 nan 8.280 nan 0.000 0.499 26 L N -0.909 120.179 121.223 -0.225 0.000 2.079 26 L HA -0.232 4.109 4.340 0.002 0.000 0.210 26 L C 2.382 179.231 176.870 -0.034 0.000 1.081 26 L CA 1.203 55.836 54.840 -0.344 0.000 0.752 26 L CB -0.781 40.983 42.059 -0.492 0.000 0.896 26 L HN 0.157 nan 8.230 nan 0.000 0.433 27 V N -0.140 119.772 119.914 -0.005 0.000 2.407 27 V HA -0.275 3.846 4.120 0.002 0.000 0.248 27 V C 2.670 178.779 176.094 0.024 0.000 1.055 27 V CA 2.024 64.359 62.300 0.058 0.000 1.049 27 V CB -0.554 31.291 31.823 0.037 0.000 0.662 27 V HN 0.657 nan 8.190 nan 0.000 0.455 28 S N -0.633 115.035 115.700 -0.053 0.000 2.474 28 S HA -0.161 4.310 4.470 0.002 0.000 0.235 28 S C 1.644 176.197 174.600 -0.079 0.000 0.997 28 S CA 0.798 58.959 58.200 -0.064 0.000 0.949 28 S CB -0.211 62.943 63.200 -0.077 0.000 0.766 28 S HN 0.589 nan 8.310 nan 0.000 0.517 29 Q N 0.350 120.092 119.800 -0.097 0.000 2.280 29 Q HA 0.337 4.678 4.340 0.002 0.000 0.201 29 Q C 1.335 177.437 176.000 0.171 0.000 0.890 29 Q CA 0.655 56.468 55.803 0.017 0.000 0.947 29 Q CB 0.540 29.257 28.738 -0.036 0.000 1.081 29 Q HN 0.782 nan 8.270 nan 0.000 0.502 30 G N -0.756 108.135 108.800 0.151 0.000 2.211 30 G HA2 -0.162 3.799 3.960 0.002 0.000 0.201 30 G HA3 -0.162 3.799 3.960 0.002 0.000 0.201 30 G C -0.242 174.721 174.900 0.105 0.000 0.997 30 G CA -0.622 44.527 45.100 0.081 0.000 0.652 30 G HN 0.191 nan 8.290 nan 0.000 0.500 31 W N 1.857 123.177 121.300 0.033 0.000 2.218 31 W HA 0.577 5.238 4.660 0.001 0.000 0.326 31 W C 0.377 176.902 176.519 0.011 0.000 1.276 31 W CA 0.191 57.564 57.345 0.048 0.000 1.210 31 W CB 1.156 30.557 29.460 -0.099 0.000 1.143 31 W HN 0.099 nan 8.180 nan 0.000 0.563 32 S N 2.461 118.271 115.700 0.184 0.000 2.505 32 S HA 0.018 4.489 4.470 0.002 0.000 0.276 32 S C 1.166 175.803 174.600 0.063 0.000 1.274 32 S CA -0.590 57.662 58.200 0.086 0.000 1.053 32 S CB 1.433 64.659 63.200 0.043 0.000 0.919 32 S HN 0.407 nan 8.310 nan 0.000 0.490 33 R N 3.186 123.705 120.500 0.032 0.000 2.117 33 R HA -0.147 4.194 4.340 0.002 0.000 0.243 33 R C 1.232 177.491 176.300 -0.068 0.000 1.143 33 R CA 2.169 58.266 56.100 -0.006 0.000 0.968 33 R CB -0.541 29.762 30.300 0.004 0.000 0.863 33 R HN 0.768 nan 8.270 nan 0.000 0.444 34 D N -0.584 119.783 120.400 -0.054 0.000 2.363 34 D HA -0.083 4.558 4.640 0.002 0.000 0.226 34 D C 0.083 176.258 176.300 -0.207 0.000 1.020 34 D CA 0.389 54.338 54.000 -0.085 0.000 0.892 34 D CB 0.122 40.921 40.800 -0.002 0.000 0.900 34 D HN 0.157 nan 8.370 nan 0.000 0.531 35 K N 0.462 120.717 120.400 -0.241 0.000 2.478 35 K HA 0.303 4.624 4.320 0.002 0.000 0.205 35 K C 0.045 176.345 176.600 -0.499 0.000 1.033 35 K CA -0.236 55.871 56.287 -0.300 0.000 1.091 35 K CB 1.357 33.866 32.500 0.016 0.000 0.844 35 K HN 0.216 nan 8.250 nan 0.000 0.507 36 L N 1.318 122.159 121.223 -0.638 0.000 2.325 36 L HA 0.448 4.789 4.340 0.002 0.000 0.281 36 L C -1.062 175.481 176.870 -0.544 0.000 1.004 36 L CA -1.054 53.532 54.840 -0.422 0.000 0.823 36 L CB 0.850 42.788 42.059 -0.201 0.000 1.236 36 L HN -0.020 nan 8.230 nan 0.000 0.415 37 Y N 1.508 121.827 120.300 0.033 0.000 2.409 37 Y HA 0.666 5.217 4.550 0.002 0.000 0.343 37 Y C 0.167 176.040 175.900 -0.044 0.000 0.973 37 Y CA -0.948 57.198 58.100 0.077 0.000 1.064 37 Y CB 2.119 40.752 38.460 0.289 0.000 1.207 37 Y HN 0.552 nan 8.280 nan 0.000 0.452 38 A N 2.878 125.722 122.820 0.039 0.000 2.256 38 A HA 0.564 4.885 4.320 0.002 0.000 0.317 38 A C -0.673 176.723 177.584 -0.314 0.000 1.318 38 A CA -0.763 51.209 52.037 -0.108 0.000 0.894 38 A CB 0.467 19.492 19.000 0.042 0.000 1.165 38 A HN 0.689 nan 8.150 nan 0.000 0.525 39 V N 3.249 122.824 119.914 -0.564 0.000 2.740 39 V HA 0.140 4.261 4.120 0.002 0.000 0.303 39 V C -0.376 175.204 176.094 -0.857 0.000 1.054 39 V CA -0.007 61.668 62.300 -1.042 0.000 1.106 39 V CB 0.724 31.908 31.823 -1.064 0.000 0.957 39 V HN 0.841 nan 8.190 nan 0.000 0.486 40 D N 5.937 125.881 120.400 -0.759 0.000 2.177 40 D HA 0.387 5.028 4.640 0.002 0.000 0.247 40 D C -0.853 175.154 176.300 -0.488 0.000 1.063 40 D CA 0.228 53.972 54.000 -0.428 0.000 0.867 40 D CB 1.503 42.189 40.800 -0.190 0.000 1.168 40 D HN 0.384 nan 8.370 nan 0.000 0.445 41 F N 1.191 121.125 119.950 -0.027 0.000 2.546 41 F HA 0.255 4.783 4.527 0.001 0.000 0.320 41 F C 1.214 177.025 175.800 0.018 0.000 1.076 41 F CA -1.194 56.745 58.000 -0.103 0.000 0.928 41 F CB 1.166 40.038 39.000 -0.215 0.000 1.189 41 F HN 0.472 nan 8.300 nan 0.000 0.465 42 W N -0.312 121.115 121.300 0.211 0.000 2.812 42 W HA 0.120 4.781 4.660 0.002 0.000 0.263 42 W C -0.139 176.435 176.519 0.091 0.000 1.284 42 W CA 0.193 57.606 57.345 0.114 0.000 1.430 42 W CB -0.149 29.350 29.460 0.064 0.000 1.088 42 W HN 0.385 nan 8.180 nan 0.000 0.623 43 D N 2.782 122.922 120.400 -0.433 0.000 2.393 43 D HA 0.056 4.697 4.640 0.002 0.000 0.232 43 D C 1.180 177.389 176.300 -0.152 0.000 1.192 43 D CA 0.156 53.902 54.000 -0.423 0.000 0.882 43 D CB 1.088 41.321 40.800 -0.946 0.000 1.038 43 D HN -0.240 nan 8.370 nan 0.000 0.499 44 K N 1.655 122.063 120.400 0.014 0.000 2.442 44 K HA -0.063 4.258 4.320 0.002 0.000 0.198 44 K C 1.668 178.266 176.600 -0.004 0.000 1.042 44 K CA 0.733 57.047 56.287 0.044 0.000 0.958 44 K CB -0.431 32.112 32.500 0.070 0.000 0.766 44 K HN 0.535 nan 8.250 nan 0.000 0.474 45 T N -2.876 111.645 114.554 -0.055 0.000 3.081 45 T HA 0.135 4.486 4.350 0.002 0.000 0.255 45 T C 1.356 175.983 174.700 -0.123 0.000 1.113 45 T CA 0.711 62.770 62.100 -0.068 0.000 1.082 45 T CB 0.003 68.838 68.868 -0.056 0.000 0.939 45 T HN 0.294 nan 8.240 nan 0.000 0.506 46 G N 2.170 110.846 108.800 -0.206 0.000 2.147 46 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 46 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 46 G C 0.224 174.926 174.900 -0.331 0.000 1.005 46 G CA 0.407 45.326 45.100 -0.302 0.000 0.713 46 G HN 1.242 nan 8.290 nan 0.000 0.515 47 T N -1.741 112.631 114.554 -0.304 0.000 2.940 47 T HA 0.300 4.651 4.350 0.002 0.000 0.309 47 T C 1.523 176.002 174.700 -0.368 0.000 1.056 47 T CA 0.403 62.344 62.100 -0.265 0.000 1.137 47 T CB 1.018 69.784 68.868 -0.170 0.000 0.976 47 T HN 0.080 nan 8.240 nan 0.000 0.547 48 N N 1.024 119.487 118.700 -0.395 0.000 2.104 48 N HA -0.129 4.612 4.740 0.002 0.000 0.190 48 N C 1.367 176.432 175.510 -0.742 0.000 1.024 48 N CA 1.445 54.076 53.050 -0.699 0.000 0.853 48 N CB -0.740 37.174 38.487 -0.956 0.000 1.008 48 N HN 0.851 nan 8.380 nan 0.000 0.424 49 Y N 1.180 121.141 120.300 -0.565 0.000 2.207 49 Y HA -0.219 4.332 4.550 0.002 0.000 0.287 49 Y C 1.651 177.455 175.900 -0.160 0.000 1.156 49 Y CA 1.044 58.986 58.100 -0.263 0.000 1.182 49 Y CB 0.186 38.584 38.460 -0.104 0.000 0.979 49 Y HN 0.110 nan 8.280 nan 0.000 0.521 50 N N 0.020 118.560 118.700 -0.268 0.000 2.336 50 N HA -0.105 4.636 4.740 0.002 0.000 0.177 50 N C 1.152 176.381 175.510 -0.470 0.000 1.018 50 N CA 0.928 53.730 53.050 -0.413 0.000 0.878 50 N CB -0.457 37.610 38.487 -0.701 0.000 0.997 50 N HN 0.349 nan 8.380 nan 0.000 0.433 51 N N 0.643 119.012 118.700 -0.551 0.000 2.300 51 N HA 0.003 4.744 4.740 0.002 0.000 0.179 51 N C 1.772 177.153 175.510 -0.214 0.000 1.016 51 N CA 0.802 53.484 53.050 -0.614 0.000 0.876 51 N CB -0.589 37.213 38.487 -1.142 0.000 0.979 51 N HN 0.242 nan 8.380 nan 0.000 0.432 52 G N 1.838 110.560 108.800 -0.130 0.000 2.491 52 G HA2 -0.199 3.762 3.960 0.002 0.000 0.218 52 G HA3 -0.199 3.762 3.960 0.002 0.000 0.218 52 G C -0.728 174.292 174.900 0.200 0.000 1.180 52 G CA 0.715 45.917 45.100 0.170 0.000 0.774 52 G HN 0.333 nan 8.290 nan 0.000 0.562 53 P HA -0.022 nan 4.420 nan 0.000 0.217 53 P C 2.120 179.509 177.300 0.149 0.000 1.150 53 P CA 0.769 63.972 63.100 0.172 0.000 0.832 53 P CB -0.056 31.736 31.700 0.155 0.000 0.787 54 V N -0.481 119.531 119.914 0.164 0.000 2.358 54 V HA -0.201 3.920 4.120 0.002 0.000 0.246 54 V C 2.343 178.524 176.094 0.146 0.000 1.047 54 V CA 1.486 63.901 62.300 0.193 0.000 1.035 54 V CB -1.206 30.781 31.823 0.273 0.000 0.658 54 V HN 0.066 nan 8.190 nan 0.000 0.452 55 L N 0.326 121.648 121.223 0.165 0.000 2.046 55 L HA -0.120 4.221 4.340 0.002 0.000 0.208 55 L C 2.648 179.370 176.870 -0.246 0.000 1.077 55 L CA 2.419 57.258 54.840 -0.002 0.000 0.747 55 L CB -0.908 41.144 42.059 -0.011 0.000 0.896 55 L HN 0.355 nan 8.230 nan 0.000 0.432 56 S N -0.577 114.979 115.700 -0.241 0.000 2.359 56 S HA -0.238 4.233 4.470 0.002 0.000 0.224 56 S C 2.225 176.826 174.600 0.003 0.000 1.035 56 S CA 1.482 59.596 58.200 -0.143 0.000 1.018 56 S CB -0.273 63.047 63.200 0.200 0.000 0.876 56 S HN 0.558 nan 8.310 nan 0.000 0.448 57 R N -0.866 119.668 120.500 0.056 0.000 2.081 57 R HA -0.053 4.288 4.340 0.002 0.000 0.235 57 R C 2.149 178.478 176.300 0.047 0.000 1.131 57 R CA 1.722 57.862 56.100 0.067 0.000 0.960 57 R CB -0.587 29.771 30.300 0.096 0.000 0.856 57 R HN 0.544 nan 8.270 nan 0.000 0.436 58 F N 1.063 120.959 119.950 -0.091 0.000 2.102 58 F HA -0.180 4.348 4.527 0.001 0.000 0.298 58 F C 2.058 177.776 175.800 -0.136 0.000 1.105 58 F CA 1.202 59.126 58.000 -0.126 0.000 1.239 58 F CB -0.414 38.484 39.000 -0.171 0.000 0.991 58 F HN -0.287 nan 8.300 nan 0.000 0.474 59 V N 0.360 120.128 119.914 -0.243 0.000 2.392 59 V HA -0.330 3.791 4.120 0.002 0.000 0.249 59 V C 2.381 178.340 176.094 -0.224 0.000 1.059 59 V CA 2.131 64.268 62.300 -0.271 0.000 1.051 59 V CB -0.845 30.931 31.823 -0.078 0.000 0.658 59 V HN 0.383 nan 8.190 nan 0.000 0.455 60 Q N 0.284 120.010 119.800 -0.122 0.000 2.084 60 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 60 Q C 2.183 178.090 176.000 -0.153 0.000 0.978 60 Q CA 1.680 57.434 55.803 -0.081 0.000 0.844 60 Q CB -0.233 28.494 28.738 -0.018 0.000 0.898 60 Q HN 0.396 nan 8.270 nan 0.000 0.426 61 K N -0.526 119.737 120.400 -0.229 0.000 2.097 61 K HA -0.042 4.279 4.320 0.002 0.000 0.205 61 K C 2.087 178.470 176.600 -0.361 0.000 1.050 61 K CA 1.146 57.279 56.287 -0.257 0.000 0.938 61 K CB -0.590 31.760 32.500 -0.250 0.000 0.718 61 K HN 0.167 nan 8.250 nan 0.000 0.442 62 V N 2.068 121.641 119.914 -0.568 0.000 2.295 62 V HA -0.235 3.886 4.120 0.002 0.000 0.246 62 V C 2.459 178.377 176.094 -0.293 0.000 1.049 62 V CA 1.512 63.465 62.300 -0.580 0.000 1.024 62 V CB -0.474 30.933 31.823 -0.693 0.000 0.648 62 V HN 0.192 nan 8.190 nan 0.000 0.447 63 L N -0.310 120.788 121.223 -0.207 0.000 2.017 63 L HA -0.175 4.166 4.340 0.002 0.000 0.208 63 L C 2.430 179.246 176.870 -0.090 0.000 1.073 63 L CA 1.627 56.402 54.840 -0.108 0.000 0.745 63 L CB -0.870 41.148 42.059 -0.068 0.000 0.894 63 L HN 0.331 nan 8.230 nan 0.000 0.432 64 D N -0.049 120.290 120.400 -0.102 0.000 2.104 64 D HA -0.173 4.468 4.640 0.002 0.000 0.194 64 D C 2.201 178.458 176.300 -0.071 0.000 0.994 64 D CA 1.171 55.126 54.000 -0.074 0.000 0.830 64 D CB -0.126 40.631 40.800 -0.072 0.000 0.959 64 D HN 0.283 nan 8.370 nan 0.000 0.452 65 E N -0.125 120.014 120.200 -0.101 0.000 2.152 65 E HA -0.068 4.283 4.350 0.002 0.000 0.192 65 E C 2.215 178.785 176.600 -0.051 0.000 0.983 65 E CA 1.151 57.504 56.400 -0.079 0.000 0.818 65 E CB -0.353 29.281 29.700 -0.110 0.000 0.758 65 E HN 0.485 nan 8.360 nan 0.000 0.467 66 T N -3.270 111.249 114.554 -0.059 0.000 3.044 66 T HA 0.229 4.580 4.350 0.002 0.000 0.255 66 T C 1.644 176.340 174.700 -0.007 0.000 1.073 66 T CA 0.951 63.045 62.100 -0.010 0.000 1.125 66 T CB 0.291 69.166 68.868 0.013 0.000 0.908 66 T HN 0.229 nan 8.240 nan 0.000 0.480 67 G N 1.501 110.288 108.800 -0.022 0.000 2.176 67 G HA2 -0.024 3.937 3.960 0.002 0.000 0.253 67 G HA3 -0.024 3.937 3.960 0.002 0.000 0.253 67 G C 0.305 175.199 174.900 -0.009 0.000 0.979 67 G CA 0.012 45.103 45.100 -0.015 0.000 0.641 67 G HN 1.165 nan 8.290 nan 0.000 0.530 68 A N -0.225 122.592 122.820 -0.006 0.000 2.386 68 A HA 0.693 5.014 4.320 0.002 0.000 0.248 68 A C 1.274 178.857 177.584 -0.002 0.000 1.082 68 A CA 0.993 53.032 52.037 0.004 0.000 0.789 68 A CB 0.374 19.386 19.000 0.020 0.000 1.025 68 A HN 0.369 nan 8.150 nan 0.000 0.490 69 K N 0.164 120.566 120.400 0.004 0.000 2.186 69 K HA 0.058 4.379 4.320 0.002 0.000 0.202 69 K C 0.087 176.691 176.600 0.007 0.000 1.052 69 K CA 1.029 57.317 56.287 0.002 0.000 0.965 69 K CB 0.076 32.578 32.500 0.002 0.000 0.746 69 K HN 0.629 nan 8.250 nan 0.000 0.457 70 K N 0.358 120.768 120.400 0.015 0.000 2.533 70 K HA 0.312 4.633 4.320 0.002 0.000 0.272 70 K C -1.162 175.460 176.600 0.038 0.000 0.985 70 K CA -0.789 55.512 56.287 0.023 0.000 0.876 70 K CB 2.769 35.280 32.500 0.019 0.000 1.452 70 K HN -0.142 nan 8.250 nan 0.000 0.439 71 V N -2.039 117.903 119.914 0.047 0.000 3.019 71 V HA 0.612 4.733 4.120 0.002 0.000 0.317 71 V C -0.889 175.245 176.094 0.067 0.000 1.094 71 V CA -0.725 61.614 62.300 0.066 0.000 1.000 71 V CB 1.894 33.753 31.823 0.061 0.000 1.060 71 V HN 0.593 nan 8.190 nan 0.000 0.443 72 D N 1.250 121.697 120.400 0.078 0.000 2.228 72 D HA 0.710 5.351 4.640 0.002 0.000 0.247 72 D C -0.672 175.655 176.300 0.044 0.000 0.995 72 D CA -0.075 53.957 54.000 0.054 0.000 0.903 72 D CB 2.235 43.080 40.800 0.075 0.000 1.205 72 D HN 0.646 nan 8.370 nan 0.000 0.459 73 I N 0.867 121.449 120.570 0.020 0.000 2.533 73 I HA 0.303 4.474 4.170 0.002 0.000 0.290 73 I C -0.808 175.305 176.117 -0.005 0.000 1.056 73 I CA -0.977 60.335 61.300 0.019 0.000 1.057 73 I CB 2.316 40.356 38.000 0.067 0.000 1.240 73 I HN -0.102 nan 8.210 nan 0.000 0.423 74 V N 5.101 124.986 119.914 -0.049 0.000 2.409 74 V HA 0.779 4.899 4.120 0.002 0.000 0.291 74 V C -0.048 176.062 176.094 0.026 0.000 1.020 74 V CA -0.373 61.907 62.300 -0.033 0.000 0.848 74 V CB 1.486 33.243 31.823 -0.110 0.000 0.990 74 V HN 0.835 nan 8.190 nan 0.000 0.430 75 A N 3.485 126.387 122.820 0.138 0.000 2.435 75 A HA 0.856 5.177 4.320 0.002 0.000 0.304 75 A C -1.352 176.402 177.584 0.284 0.000 1.064 75 A CA -0.575 51.600 52.037 0.231 0.000 0.727 75 A CB 1.624 20.724 19.000 0.166 0.000 1.284 75 A HN 0.995 nan 8.150 nan 0.000 0.415 76 H N 0.870 120.063 119.070 0.206 0.000 2.538 76 H HA 0.651 5.208 4.556 0.002 0.000 0.353 76 H C 0.783 176.166 175.328 0.093 0.000 1.109 76 H CA 0.898 56.993 56.048 0.078 0.000 1.192 76 H CB 1.678 31.410 29.762 -0.049 0.000 1.555 76 H HN 1.180 nan 8.280 nan 0.000 0.518 77 S N 2.618 118.036 115.700 -0.470 0.000 4.112 77 S HA -0.388 4.083 4.470 0.002 0.000 0.602 77 S C 1.611 176.159 174.600 -0.085 0.000 1.939 77 S CA 1.991 60.053 58.200 -0.230 0.000 4.230 77 S CB -1.149 61.931 63.200 -0.199 0.000 0.245 77 S HN 0.860 nan 8.310 nan 0.000 0.530 78 M N 2.383 121.944 119.600 -0.065 0.000 2.358 78 M HA 0.127 4.608 4.480 0.002 0.000 0.264 78 M C 1.831 178.106 176.300 -0.042 0.000 1.064 78 M CA 2.455 57.715 55.300 -0.066 0.000 1.093 78 M CB -1.160 31.387 32.600 -0.087 0.000 1.401 78 M HN 0.592 nan 8.290 nan 0.000 0.440 79 G N -0.974 107.839 108.800 0.022 0.000 2.462 79 G HA2 -0.163 3.798 3.960 0.002 0.000 0.220 79 G HA3 -0.163 3.798 3.960 0.002 0.000 0.220 79 G C 1.488 176.435 174.900 0.079 0.000 1.121 79 G CA 0.761 45.904 45.100 0.073 0.000 0.758 79 G HN 0.617 nan 8.290 nan 0.000 0.559 80 G N 1.057 109.896 108.800 0.065 0.000 2.404 80 G HA2 0.062 4.023 3.960 0.002 0.000 0.215 80 G HA3 0.062 4.023 3.960 0.002 0.000 0.215 80 G C 2.055 177.000 174.900 0.075 0.000 1.174 80 G CA 1.452 46.601 45.100 0.081 0.000 0.780 80 G HN 0.603 nan 8.290 nan 0.000 0.537 81 A N 1.411 124.248 122.820 0.028 0.000 1.902 81 A HA -0.116 4.205 4.320 0.002 0.000 0.217 81 A C 2.293 179.914 177.584 0.062 0.000 1.181 81 A CA 1.985 54.038 52.037 0.027 0.000 0.623 81 A CB -0.498 18.484 19.000 -0.030 0.000 0.818 81 A HN 0.348 nan 8.150 nan 0.000 0.443 82 N N -0.122 118.583 118.700 0.008 0.000 2.104 82 N HA -0.111 4.630 4.740 0.002 0.000 0.190 82 N C 1.732 177.351 175.510 0.183 0.000 1.024 82 N CA 1.974 55.030 53.050 0.010 0.000 0.853 82 N CB -0.966 37.447 38.487 -0.123 0.000 1.008 82 N HN 0.504 nan 8.380 nan 0.000 0.424 83 T N 1.770 116.436 114.554 0.186 0.000 2.708 83 T HA 0.016 4.367 4.350 0.002 0.000 0.266 83 T C 2.109 176.986 174.700 0.295 0.000 1.037 83 T CA 0.629 62.889 62.100 0.267 0.000 1.146 83 T CB -0.236 68.761 68.868 0.215 0.000 0.865 83 T HN 0.137 nan 8.240 nan 0.000 0.435 84 L N -0.395 120.968 121.223 0.234 0.000 2.141 84 L HA -0.053 4.288 4.340 0.002 0.000 0.209 84 L C 2.333 179.321 176.870 0.197 0.000 1.094 84 L CA 1.248 56.208 54.840 0.201 0.000 0.763 84 L CB -0.469 41.675 42.059 0.142 0.000 0.908 84 L HN 0.302 nan 8.230 nan 0.000 0.437 85 Y N -0.529 119.833 120.300 0.104 0.000 2.200 85 Y HA -0.344 4.207 4.550 0.002 0.000 0.290 85 Y C 2.648 178.634 175.900 0.143 0.000 1.137 85 Y CA 1.606 59.763 58.100 0.094 0.000 1.163 85 Y CB -0.331 38.174 38.460 0.074 0.000 0.988 85 Y HN 0.172 nan 8.280 nan 0.000 0.518 86 Y N 0.522 120.962 120.300 0.234 0.000 2.181 86 Y HA -0.250 4.301 4.550 0.001 0.000 0.288 86 Y C 1.949 177.881 175.900 0.053 0.000 1.146 86 Y CA 1.838 60.027 58.100 0.148 0.000 1.164 86 Y CB -0.724 37.838 38.460 0.170 0.000 0.982 86 Y HN 0.205 nan 8.280 nan 0.000 0.515 87 I N 0.059 120.559 120.570 -0.116 0.000 2.286 87 I HA -0.215 3.956 4.170 0.002 0.000 0.245 87 I C 2.579 178.612 176.117 -0.140 0.000 1.104 87 I CA 1.532 62.702 61.300 -0.217 0.000 1.397 87 I CB -0.374 37.610 38.000 -0.028 0.000 1.072 87 I HN 0.125 nan 8.210 nan 0.000 0.417 88 K N 1.300 121.647 120.400 -0.087 0.000 2.021 88 K HA -0.085 4.236 4.320 0.002 0.000 0.205 88 K C 1.474 177.971 176.600 -0.172 0.000 1.047 88 K CA 1.774 57.999 56.287 -0.104 0.000 0.943 88 K CB 0.067 32.525 32.500 -0.070 0.000 0.725 88 K HN 0.260 nan 8.250 nan 0.000 0.439 89 N N -0.324 118.194 118.700 -0.303 0.000 2.325 89 N HA 0.142 4.883 4.740 0.002 0.000 0.182 89 N C 0.406 175.766 175.510 -0.250 0.000 1.088 89 N CA 0.081 52.913 53.050 -0.364 0.000 0.879 89 N CB 0.513 38.571 38.487 -0.716 0.000 0.983 89 N HN 0.049 nan 8.380 nan 0.000 0.471 90 L N -0.252 120.862 121.223 -0.182 0.000 2.790 90 L HA 0.301 4.642 4.340 0.002 0.000 0.219 90 L C 0.352 177.175 176.870 -0.078 0.000 2.006 90 L CA -0.590 54.227 54.840 -0.039 0.000 2.500 90 L CB 0.180 42.337 42.059 0.162 0.000 2.732 90 L HN 0.098 nan 8.230 nan 0.000 0.605 91 D N -0.522 119.855 120.400 -0.038 0.000 2.463 91 D HA 0.038 4.679 4.640 0.002 0.000 0.224 91 D C 1.158 177.285 176.300 -0.289 0.000 1.174 91 D CA 0.200 54.147 54.000 -0.088 0.000 0.829 91 D CB 0.378 41.201 40.800 0.039 0.000 0.993 91 D HN 0.559 nan 8.370 nan 0.000 0.497 92 G N 0.688 108.990 108.800 -0.829 0.000 2.650 92 G HA2 -0.029 3.932 3.960 0.002 0.000 0.214 92 G HA3 -0.029 3.932 3.960 0.002 0.000 0.214 92 G C 1.525 176.152 174.900 -0.454 0.000 1.136 92 G CA 0.344 44.737 45.100 -1.178 0.000 0.789 92 G HN 0.382 nan 8.290 nan 0.000 0.536 93 G N 1.643 110.269 108.800 -0.292 0.000 2.485 93 G HA2 -0.273 3.688 3.960 0.002 0.000 0.221 93 G HA3 -0.273 3.688 3.960 0.002 0.000 0.221 93 G C 1.357 176.202 174.900 -0.091 0.000 1.115 93 G CA 1.317 46.330 45.100 -0.145 0.000 0.751 93 G HN 0.638 nan 8.290 nan 0.000 0.567 94 N N -1.120 117.529 118.700 -0.085 0.000 2.238 94 N HA 0.149 4.890 4.740 0.002 0.000 0.235 94 N C 0.862 176.356 175.510 -0.028 0.000 1.209 94 N CA -0.192 52.831 53.050 -0.044 0.000 0.879 94 N CB 0.347 38.816 38.487 -0.030 0.000 1.136 94 N HN 0.242 nan 8.380 nan 0.000 0.517 95 K N -0.270 120.111 120.400 -0.032 0.000 2.402 95 K HA 0.279 4.600 4.320 0.002 0.000 0.204 95 K C -0.483 176.139 176.600 0.037 0.000 1.056 95 K CA 0.013 56.310 56.287 0.018 0.000 1.069 95 K CB 1.736 34.280 32.500 0.074 0.000 0.888 95 K HN -0.054 nan 8.250 nan 0.000 0.546 96 V N 0.658 120.575 119.914 0.005 0.000 2.555 96 V HA 0.403 4.524 4.120 0.002 0.000 0.302 96 V C 0.358 176.434 176.094 -0.031 0.000 1.038 96 V CA -0.477 61.827 62.300 0.007 0.000 0.887 96 V CB 1.566 33.392 31.823 0.004 0.000 0.991 96 V HN 0.165 nan 8.190 nan 0.000 0.434 97 A N 3.778 126.584 122.820 -0.023 0.000 1.997 97 A HA 0.365 4.686 4.320 0.002 0.000 0.214 97 A C 0.704 178.244 177.584 -0.074 0.000 1.458 97 A CA 0.260 52.278 52.037 -0.031 0.000 0.692 97 A CB 0.086 19.091 19.000 0.008 0.000 1.145 97 A HN 0.695 nan 8.150 nan 0.000 0.515 98 N N -0.083 118.585 118.700 -0.053 0.000 2.372 98 N HA 0.520 5.261 4.740 0.002 0.000 0.291 98 N C -1.574 173.870 175.510 -0.109 0.000 1.024 98 N CA -0.091 52.911 53.050 -0.080 0.000 0.873 98 N CB 2.292 40.779 38.487 -0.001 0.000 1.206 98 N HN 0.053 nan 8.380 nan 0.000 0.486 99 V N 1.915 121.710 119.914 -0.198 0.000 2.495 99 V HA 0.481 4.601 4.120 0.002 0.000 0.298 99 V C -0.257 175.830 176.094 -0.013 0.000 1.031 99 V CA -0.718 61.501 62.300 -0.136 0.000 0.871 99 V CB 2.084 33.736 31.823 -0.285 0.000 0.988 99 V HN 0.327 nan 8.190 nan 0.000 0.432 100 V N 3.771 123.704 119.914 0.031 0.000 2.525 100 V HA 0.590 4.711 4.120 0.002 0.000 0.299 100 V C 0.054 176.199 176.094 0.085 0.000 1.034 100 V CA -0.482 61.852 62.300 0.056 0.000 0.863 100 V CB 2.163 33.995 31.823 0.014 0.000 0.999 100 V HN 1.005 nan 8.190 nan 0.000 0.423 101 T N 3.234 117.855 114.554 0.112 0.000 2.855 101 T HA 0.821 5.172 4.350 0.002 0.000 0.281 101 T C -0.749 174.010 174.700 0.099 0.000 1.007 101 T CA -0.712 61.459 62.100 0.118 0.000 1.009 101 T CB 1.541 70.487 68.868 0.129 0.000 0.983 101 T HN 0.381 nan 8.240 nan 0.000 0.455 102 L N 2.584 123.868 121.223 0.102 0.000 2.318 102 L HA 0.611 4.952 4.340 0.002 0.000 0.277 102 L C 1.199 178.091 176.870 0.037 0.000 1.008 102 L CA -0.948 53.941 54.840 0.081 0.000 0.846 102 L CB 1.049 43.177 42.059 0.114 0.000 1.220 102 L HN 1.170 nan 8.230 nan 0.000 0.423 103 G N 2.247 111.076 108.800 0.048 0.000 2.356 103 G HA2 -0.225 3.736 3.960 0.002 0.000 0.296 103 G HA3 -0.225 3.736 3.960 0.002 0.000 0.296 103 G C 0.554 175.472 174.900 0.031 0.000 1.022 103 G CA 0.199 45.330 45.100 0.053 0.000 0.961 103 G HN 0.925 nan 8.290 nan 0.000 0.510 104 G N -0.797 108.018 108.800 0.025 0.000 2.442 104 G HA2 0.618 4.579 3.960 0.002 0.000 0.249 104 G HA3 0.618 4.579 3.960 0.002 0.000 0.249 104 G C 0.750 175.623 174.900 -0.045 0.000 1.263 104 G CA 0.384 45.484 45.100 -0.001 0.000 0.846 104 G HN 1.581 nan 8.290 nan 0.000 0.555 105 A N 2.789 125.570 122.820 -0.064 0.000 3.105 105 A HA 0.188 4.509 4.320 0.002 0.000 0.272 105 A C 1.684 179.224 177.584 -0.073 0.000 1.466 105 A CA -0.492 51.482 52.037 -0.104 0.000 1.101 105 A CB -0.462 18.470 19.000 -0.113 0.000 1.065 105 A HN 0.628 nan 8.150 nan 0.000 0.643 106 N N 1.337 120.005 118.700 -0.054 0.000 2.094 106 N HA -0.193 4.548 4.740 0.002 0.000 0.191 106 N C 1.405 176.899 175.510 -0.026 0.000 1.023 106 N CA 1.317 54.353 53.050 -0.022 0.000 0.857 106 N CB -0.238 38.239 38.487 -0.016 0.000 1.013 106 N HN 0.612 nan 8.380 nan 0.000 0.426 107 R N 0.737 121.206 120.500 -0.052 0.000 2.357 107 R HA 0.075 4.416 4.340 0.002 0.000 0.202 107 R C 1.797 178.090 176.300 -0.012 0.000 1.047 107 R CA 0.139 56.223 56.100 -0.027 0.000 1.034 107 R CB -0.278 30.011 30.300 -0.018 0.000 0.875 107 R HN 0.307 nan 8.270 nan 0.000 0.473 108 L N -0.212 120.996 121.223 -0.024 0.000 2.362 108 L HA -0.113 4.228 4.340 0.002 0.000 0.219 108 L C 1.520 178.401 176.870 0.018 0.000 1.134 108 L CA 1.065 55.896 54.840 -0.015 0.000 0.807 108 L CB -0.126 41.909 42.059 -0.040 0.000 0.927 108 L HN 0.173 nan 8.230 nan 0.000 0.447 109 T N -3.115 111.460 114.554 0.035 0.000 3.151 109 T HA 0.073 4.424 4.350 0.002 0.000 0.239 109 T C 0.664 175.391 174.700 0.045 0.000 0.979 109 T CA 0.519 62.667 62.100 0.081 0.000 1.194 109 T CB 0.710 69.653 68.868 0.125 0.000 0.982 109 T HN 0.174 nan 8.240 nan 0.000 0.428 110 T N -0.804 113.762 114.554 0.019 0.000 2.802 110 T HA 0.539 4.890 4.350 0.002 0.000 0.311 110 T C -0.152 174.533 174.700 -0.026 0.000 1.405 110 T CA -0.027 62.069 62.100 -0.005 0.000 1.016 110 T CB 1.509 70.368 68.868 -0.016 0.000 1.352 110 T HN 0.156 nan 8.240 nan 0.000 0.498 111 G N 1.252 110.032 108.800 -0.033 0.000 3.277 111 G HA2 0.287 4.248 3.960 0.002 0.000 0.243 111 G HA3 0.287 4.248 3.960 0.002 0.000 0.243 111 G C 0.153 175.011 174.900 -0.070 0.000 1.107 111 G CA -0.077 44.997 45.100 -0.042 0.000 0.771 111 G HN 0.664 nan 8.290 nan 0.000 0.544 112 K N 0.614 120.960 120.400 -0.090 0.000 2.203 112 K HA 0.656 4.977 4.320 0.002 0.000 0.251 112 K C -0.425 176.032 176.600 -0.238 0.000 0.944 112 K CA -0.913 55.299 56.287 -0.124 0.000 0.829 112 K CB 1.758 34.209 32.500 -0.083 0.000 1.125 112 K HN -0.079 nan 8.250 nan 0.000 0.430 113 A N 5.824 128.449 122.820 -0.325 0.000 2.915 113 A HA 0.236 4.557 4.320 0.002 0.000 0.292 113 A C 0.006 177.367 177.584 -0.373 0.000 1.632 113 A CA -0.478 51.131 52.037 -0.714 0.000 1.337 113 A CB -0.819 17.834 19.000 -0.579 0.000 1.111 113 A HN 0.722 nan 8.150 nan 0.000 0.569 114 L N 3.733 124.821 121.223 -0.225 0.000 2.601 114 L HA 0.036 4.377 4.340 0.002 0.000 0.277 114 L C -0.782 176.194 176.870 0.178 0.000 1.219 114 L CA -0.990 53.860 54.840 0.016 0.000 0.915 114 L CB 0.537 42.622 42.059 0.043 0.000 1.160 114 L HN 0.519 nan 8.230 nan 0.000 0.494 115 P HA -0.045 nan 4.420 nan 0.000 0.223 115 P C 0.794 178.144 177.300 0.085 0.000 1.151 115 P CA 1.265 64.435 63.100 0.118 0.000 0.787 115 P CB 0.431 32.169 31.700 0.062 0.000 0.788 116 G N -0.352 108.481 108.800 0.056 0.000 2.627 116 G HA2 -0.151 3.810 3.960 0.002 0.000 0.214 116 G HA3 -0.151 3.810 3.960 0.002 0.000 0.214 116 G C 0.340 175.238 174.900 -0.005 0.000 1.331 116 G CA 0.208 45.316 45.100 0.013 0.000 0.891 116 G HN 0.270 nan 8.290 nan 0.000 0.539 117 T N -2.802 111.740 114.554 -0.021 0.000 3.132 117 T HA 0.401 4.752 4.350 0.002 0.000 0.274 117 T C 0.102 174.793 174.700 -0.014 0.000 1.011 117 T CA 0.956 63.044 62.100 -0.020 0.000 0.899 117 T CB 0.587 69.436 68.868 -0.031 0.000 1.089 117 T HN 0.656 nan 8.240 nan 0.000 0.543 118 D N 3.204 123.599 120.400 -0.010 0.000 2.428 118 D HA 0.244 4.885 4.640 0.002 0.000 0.221 118 D C -1.276 175.024 176.300 -0.000 0.000 1.123 118 D CA -2.336 51.660 54.000 -0.006 0.000 0.869 118 D CB 2.042 42.838 40.800 -0.007 0.000 1.032 118 D HN 0.047 nan 8.370 nan 0.000 0.506 119 P HA -0.095 nan 4.420 nan 0.000 0.225 119 P C 0.322 177.625 177.300 0.005 0.000 1.148 119 P CA 0.812 63.914 63.100 0.003 0.000 0.779 119 P CB 0.380 32.081 31.700 0.001 0.000 0.780 120 N N -1.027 117.675 118.700 0.004 0.000 2.353 120 N HA 0.025 4.766 4.740 0.002 0.000 0.185 120 N C 0.651 176.165 175.510 0.007 0.000 1.098 120 N CA -0.031 53.021 53.050 0.005 0.000 0.872 120 N CB 0.288 38.776 38.487 0.003 0.000 0.970 120 N HN 0.191 nan 8.380 nan 0.000 0.467 121 Q N 1.228 121.032 119.800 0.007 0.000 2.418 121 Q HA 0.158 4.499 4.340 0.002 0.000 0.240 121 Q C -1.677 174.330 176.000 0.011 0.000 0.859 121 Q CA -0.522 55.286 55.803 0.009 0.000 0.916 121 Q CB 1.037 29.778 28.738 0.005 0.000 1.448 121 Q HN -0.022 nan 8.270 nan 0.000 0.439 122 K N 3.328 123.741 120.400 0.022 0.000 2.237 122 K HA 0.348 4.668 4.320 0.002 0.000 0.270 122 K C 0.071 176.687 176.600 0.028 0.000 1.015 122 K CA -0.263 56.046 56.287 0.037 0.000 0.949 122 K CB 0.897 33.430 32.500 0.055 0.000 0.976 122 K HN 0.529 nan 8.250 nan 0.000 0.472 123 I N 3.756 124.344 120.570 0.029 0.000 2.648 123 I HA -0.015 4.156 4.170 0.002 0.000 0.284 123 I C 0.137 176.217 176.117 -0.061 0.000 1.153 123 I CA 0.035 61.290 61.300 -0.075 0.000 1.426 123 I CB 0.191 38.105 38.000 -0.144 0.000 1.381 123 I HN 0.269 nan 8.210 nan 0.000 0.571 124 L N 7.027 128.159 121.223 -0.151 0.000 2.309 124 L HA 0.463 4.804 4.340 0.002 0.000 0.282 124 L C -1.029 175.747 176.870 -0.157 0.000 1.036 124 L CA -0.688 54.136 54.840 -0.027 0.000 0.806 124 L CB 1.043 43.107 42.059 0.009 0.000 1.220 124 L HN 0.411 nan 8.230 nan 0.000 0.429 125 Y N 0.123 120.447 120.300 0.041 0.000 2.499 125 Y HA 0.533 5.084 4.550 0.001 0.000 0.347 125 Y C -0.002 175.924 175.900 0.044 0.000 0.987 125 Y CA -0.897 57.230 58.100 0.044 0.000 1.044 125 Y CB 2.469 40.956 38.460 0.045 0.000 1.245 125 Y HN 0.341 nan 8.280 nan 0.000 0.461 126 T N 1.331 116.010 114.554 0.208 0.000 2.965 126 T HA 0.289 4.640 4.350 0.002 0.000 0.306 126 T C -0.904 173.878 174.700 0.137 0.000 0.991 126 T CA -0.815 61.363 62.100 0.130 0.000 1.001 126 T CB 1.053 69.962 68.868 0.069 0.000 0.984 126 T HN 0.500 nan 8.240 nan 0.000 0.446 127 S N 4.110 119.897 115.700 0.146 0.000 2.448 127 S HA 0.605 5.076 4.470 0.002 0.000 0.320 127 S C -0.165 174.524 174.600 0.148 0.000 1.071 127 S CA -0.723 57.586 58.200 0.182 0.000 1.113 127 S CB -0.229 63.107 63.200 0.227 0.000 0.972 127 S HN 0.573 nan 8.310 nan 0.000 0.465 128 I N 6.670 127.287 120.570 0.078 0.000 2.336 128 I HA 0.472 4.643 4.170 0.002 0.000 0.292 128 I C -0.778 175.348 176.117 0.015 0.000 0.991 128 I CA -0.883 60.369 61.300 -0.079 0.000 1.227 128 I CB 0.856 38.809 38.000 -0.078 0.000 1.366 128 I HN 0.689 nan 8.210 nan 0.000 0.466 129 Y N 2.813 123.082 120.300 -0.052 0.000 2.571 129 Y HA 0.686 5.238 4.550 0.002 0.000 0.341 129 Y C -0.628 175.220 175.900 -0.086 0.000 1.076 129 Y CA -1.283 56.784 58.100 -0.055 0.000 1.029 129 Y CB 1.332 39.767 38.460 -0.041 0.000 1.308 129 Y HN 0.393 nan 8.280 nan 0.000 0.461 130 S N 0.446 116.196 115.700 0.083 0.000 2.472 130 S HA 0.361 4.832 4.470 0.002 0.000 0.303 130 S C 0.740 175.375 174.600 0.058 0.000 1.099 130 S CA -0.087 58.106 58.200 -0.012 0.000 1.077 130 S CB 1.038 64.231 63.200 -0.011 0.000 1.031 130 S HN 1.047 nan 8.310 nan 0.000 0.487 131 S N 3.572 119.277 115.700 0.009 0.000 2.507 131 S HA 0.025 4.496 4.470 0.002 0.000 0.235 131 S C 1.374 176.036 174.600 0.103 0.000 0.988 131 S CA 0.596 58.856 58.200 0.101 0.000 0.944 131 S CB -0.276 63.047 63.200 0.205 0.000 0.762 131 S HN 0.888 nan 8.310 nan 0.000 0.526 132 A N 0.896 123.766 122.820 0.084 0.000 2.308 132 A HA 0.230 4.551 4.320 0.002 0.000 0.217 132 A C 0.717 178.343 177.584 0.070 0.000 1.216 132 A CA -0.153 51.929 52.037 0.076 0.000 0.864 132 A CB -0.187 18.856 19.000 0.072 0.000 0.902 132 A HN 0.433 nan 8.150 nan 0.000 0.499 133 D N 1.097 121.544 120.400 0.079 0.000 2.368 133 D HA 0.052 4.693 4.640 0.002 0.000 0.268 133 D C 0.417 176.754 176.300 0.061 0.000 1.298 133 D CA 0.210 54.268 54.000 0.097 0.000 0.938 133 D CB 0.384 41.261 40.800 0.128 0.000 1.101 133 D HN 0.136 nan 8.370 nan 0.000 0.509 134 M N 4.631 124.262 119.600 0.051 0.000 2.626 134 M HA 0.097 4.578 4.480 0.002 0.000 0.262 134 M C 0.355 176.640 176.300 -0.025 0.000 1.256 134 M CA -0.130 55.180 55.300 0.017 0.000 0.981 134 M CB -0.121 32.493 32.600 0.022 0.000 1.492 134 M HN 0.390 nan 8.290 nan 0.000 0.474 135 I N -1.797 118.731 120.570 -0.070 0.000 3.990 135 I HA 0.110 4.281 4.170 0.002 0.000 0.275 135 I C 0.317 176.292 176.117 -0.237 0.000 1.157 135 I CA 0.520 61.707 61.300 -0.188 0.000 1.338 135 I CB 0.700 38.487 38.000 -0.356 0.000 1.588 135 I HN -0.189 nan 8.210 nan 0.000 0.441 136 V N 3.903 123.674 119.914 -0.238 0.000 2.334 136 V HA 0.364 4.485 4.120 0.002 0.000 0.281 136 V C 0.076 176.077 176.094 -0.156 0.000 1.016 136 V CA -0.748 61.425 62.300 -0.211 0.000 0.832 136 V CB 1.226 32.936 31.823 -0.188 0.000 0.999 136 V HN 0.121 nan 8.190 nan 0.000 0.439 137 M N 3.660 123.122 119.600 -0.229 0.000 2.251 137 M HA 0.092 4.573 4.480 0.002 0.000 0.343 137 M C 1.390 177.505 176.300 -0.309 0.000 1.245 137 M CA 0.297 55.455 55.300 -0.237 0.000 1.061 137 M CB -0.152 32.250 32.600 -0.330 0.000 1.723 137 M HN 0.557 nan 8.290 nan 0.000 0.449 138 N N 2.318 120.917 118.700 -0.168 0.000 2.205 138 N HA -0.208 4.533 4.740 0.002 0.000 0.186 138 N C 1.338 176.627 175.510 -0.368 0.000 1.015 138 N CA 1.472 54.347 53.050 -0.292 0.000 0.862 138 N CB -0.617 37.762 38.487 -0.180 0.000 0.986 138 N HN 0.756 nan 8.380 nan 0.000 0.429 139 Y N -0.258 119.921 120.300 -0.202 0.000 2.403 139 Y HA 0.070 4.621 4.550 0.001 0.000 0.291 139 Y C 1.785 177.589 175.900 -0.160 0.000 1.143 139 Y CA 0.731 58.727 58.100 -0.174 0.000 1.257 139 Y CB -0.742 37.655 38.460 -0.105 0.000 0.984 139 Y HN -0.038 nan 8.280 nan 0.000 0.550 140 L N -0.472 120.358 121.223 -0.655 0.000 2.341 140 L HA -0.028 4.313 4.340 0.002 0.000 0.214 140 L C 2.145 178.859 176.870 -0.260 0.000 1.115 140 L CA 0.836 55.404 54.840 -0.453 0.000 0.820 140 L CB -0.295 41.438 42.059 -0.543 0.000 0.944 140 L HN 0.212 nan 8.230 nan 0.000 0.452 141 S N -1.049 114.472 115.700 -0.299 0.000 2.421 141 S HA 0.093 4.564 4.470 0.002 0.000 0.224 141 S C 0.851 175.329 174.600 -0.204 0.000 1.035 141 S CA -0.014 58.054 58.200 -0.220 0.000 0.953 141 S CB 0.065 63.132 63.200 -0.221 0.000 0.810 141 S HN 0.288 nan 8.310 nan 0.000 0.497 142 R N 1.231 121.527 120.500 -0.340 0.000 2.585 142 R HA 0.212 4.553 4.340 0.002 0.000 0.275 142 R C -0.825 175.426 176.300 -0.081 0.000 1.018 142 R CA 0.533 56.520 56.100 -0.188 0.000 1.072 142 R CB 0.089 30.275 30.300 -0.190 0.000 0.953 142 R HN 0.265 nan 8.270 nan 0.000 0.419 143 L N 2.986 124.186 121.223 -0.038 0.000 2.381 143 L HA 0.237 4.578 4.340 0.002 0.000 0.274 143 L C -0.661 176.168 176.870 -0.069 0.000 0.988 143 L CA -1.059 53.732 54.840 -0.082 0.000 0.824 143 L CB 2.125 44.093 42.059 -0.152 0.000 1.263 143 L HN 0.467 nan 8.230 nan 0.000 0.410 144 D N 3.093 123.450 120.400 -0.071 0.000 2.412 144 D HA 0.282 4.923 4.640 0.002 0.000 0.257 144 D C 1.113 177.377 176.300 -0.060 0.000 1.217 144 D CA 1.263 55.234 54.000 -0.048 0.000 0.897 144 D CB 1.256 42.031 40.800 -0.042 0.000 1.132 144 D HN 0.864 nan 8.370 nan 0.000 0.493 145 G N 1.204 109.989 108.800 -0.025 0.000 2.213 145 G HA2 -0.141 3.820 3.960 0.002 0.000 0.226 145 G HA3 -0.141 3.820 3.960 0.002 0.000 0.226 145 G C 0.513 175.421 174.900 0.014 0.000 0.992 145 G CA 0.128 45.222 45.100 -0.010 0.000 0.632 145 G HN 0.840 nan 8.290 nan 0.000 0.511 146 A N -0.031 122.791 122.820 0.002 0.000 2.246 146 A HA 0.787 5.108 4.320 0.002 0.000 0.291 146 A C 0.736 178.372 177.584 0.086 0.000 1.103 146 A CA 0.239 52.316 52.037 0.068 0.000 0.844 146 A CB 0.436 19.466 19.000 0.050 0.000 1.136 146 A HN 0.653 nan 8.150 nan 0.000 0.500 147 R N 1.644 122.209 120.500 0.109 0.000 2.308 147 R HA 0.076 4.417 4.340 0.002 0.000 0.325 147 R C -1.090 175.261 176.300 0.085 0.000 1.161 147 R CA -0.267 55.881 56.100 0.081 0.000 1.022 147 R CB -0.364 29.977 30.300 0.069 0.000 1.091 147 R HN 0.676 nan 8.270 nan 0.000 0.497 148 N N 3.762 122.521 118.700 0.099 0.000 2.408 148 N HA 0.113 4.854 4.740 0.002 0.000 0.257 148 N C -0.933 174.576 175.510 -0.002 0.000 1.064 148 N CA -0.098 53.051 53.050 0.165 0.000 0.952 148 N CB 1.958 40.611 38.487 0.278 0.000 1.093 148 N HN 0.227 nan 8.380 nan 0.000 0.490 149 V N 2.606 122.388 119.914 -0.221 0.000 2.357 149 V HA 0.239 4.360 4.120 0.002 0.000 0.284 149 V C 0.247 175.861 176.094 -0.800 0.000 1.018 149 V CA -0.789 61.296 62.300 -0.358 0.000 0.841 149 V CB 1.542 33.234 31.823 -0.218 0.000 0.991 149 V HN 0.541 nan 8.190 nan 0.000 0.437 150 Q N 5.141 124.557 119.800 -0.640 0.000 2.278 150 Q HA 0.705 5.046 4.340 0.002 0.000 0.257 150 Q C -0.625 175.065 176.000 -0.516 0.000 0.928 150 Q CA -0.465 54.923 55.803 -0.691 0.000 0.932 150 Q CB 1.496 30.055 28.738 -0.297 0.000 1.221 150 Q HN 0.876 nan 8.270 nan 0.000 0.434 151 I N -0.390 119.856 120.570 -0.539 0.000 3.237 151 I HA 0.659 4.830 4.170 0.002 0.000 0.308 151 I C -1.030 174.693 176.117 -0.657 0.000 1.093 151 I CA -1.151 59.879 61.300 -0.451 0.000 1.001 151 I CB 1.920 39.786 38.000 -0.222 0.000 1.245 151 I HN 0.652 nan 8.210 nan 0.000 0.485 152 H N -0.716 118.338 119.070 -0.026 0.000 2.941 152 H HA 0.639 5.195 4.556 0.001 0.000 0.344 152 H C 0.501 175.827 175.328 -0.004 0.000 1.235 152 H CA -0.138 55.908 56.048 -0.003 0.000 1.149 152 H CB 1.602 31.365 29.762 0.002 0.000 1.885 152 H HN 1.010 nan 8.280 nan 0.000 0.558 153 G N -0.426 108.459 108.800 0.142 0.000 2.189 153 G HA2 -0.279 3.682 3.960 0.002 0.000 0.267 153 G HA3 -0.279 3.682 3.960 0.002 0.000 0.267 153 G C -0.257 174.669 174.900 0.044 0.000 0.975 153 G CA 0.655 45.801 45.100 0.076 0.000 0.644 153 G HN 0.479 nan 8.290 nan 0.000 0.537 154 V N 0.701 120.634 119.914 0.032 0.000 2.513 154 V HA 0.776 4.897 4.120 0.002 0.000 0.299 154 V C 1.135 177.245 176.094 0.027 0.000 1.035 154 V CA -0.220 62.089 62.300 0.014 0.000 0.889 154 V CB 1.522 33.335 31.823 -0.016 0.000 0.988 154 V HN 0.637 nan 8.190 nan 0.000 0.440 155 G N 0.582 109.403 108.800 0.035 0.000 2.580 155 G HA2 0.247 4.208 3.960 0.002 0.000 0.278 155 G HA3 0.247 4.208 3.960 0.002 0.000 0.278 155 G C 0.598 175.542 174.900 0.072 0.000 1.212 155 G CA 0.049 45.186 45.100 0.062 0.000 0.939 155 G HN 0.914 nan 8.290 nan 0.000 0.513 156 H N -0.230 118.860 119.070 0.033 0.000 2.267 156 H HA -0.065 4.492 4.556 0.002 0.000 0.297 156 H C 2.439 177.836 175.328 0.114 0.000 1.080 156 H CA 2.045 58.127 56.048 0.056 0.000 1.278 156 H CB -0.077 29.700 29.762 0.024 0.000 1.365 156 H HN 0.324 nan 8.280 nan 0.000 0.489 157 I N -0.105 120.537 120.570 0.120 0.000 2.394 157 I HA -0.144 4.027 4.170 0.002 0.000 0.251 157 I C 2.605 178.677 176.117 -0.075 0.000 1.136 157 I CA 1.019 62.334 61.300 0.025 0.000 1.425 157 I CB -0.521 37.539 38.000 0.101 0.000 1.079 157 I HN 0.460 nan 8.210 nan 0.000 0.425 158 G N 1.097 109.900 108.800 0.004 0.000 2.498 158 G HA2 -0.167 3.794 3.960 0.002 0.000 0.219 158 G HA3 -0.167 3.794 3.960 0.002 0.000 0.219 158 G C 1.649 176.486 174.900 -0.104 0.000 1.119 158 G CA 0.252 45.366 45.100 0.022 0.000 0.766 158 G HN 0.316 nan 8.290 nan 0.000 0.552 159 L N -0.292 120.820 121.223 -0.186 0.000 2.265 159 L HA 0.052 4.393 4.340 0.002 0.000 0.215 159 L C 2.503 179.145 176.870 -0.381 0.000 1.117 159 L CA 0.324 55.029 54.840 -0.224 0.000 0.782 159 L CB -0.181 41.773 42.059 -0.175 0.000 0.914 159 L HN 0.221 nan 8.230 nan 0.000 0.441 160 L N -1.558 119.266 121.223 -0.665 0.000 2.418 160 L HA -0.090 4.251 4.340 0.002 0.000 0.218 160 L C 0.318 176.539 176.870 -1.083 0.000 1.125 160 L CA 0.615 54.826 54.840 -1.048 0.000 0.835 160 L CB 0.042 41.138 42.059 -1.606 0.000 0.953 160 L HN 0.254 nan 8.230 nan 0.000 0.454 161 Y N -1.671 118.518 120.300 -0.185 0.000 2.577 161 Y HA 0.309 4.860 4.550 0.002 0.000 0.307 161 Y C 0.282 176.109 175.900 -0.122 0.000 0.940 161 Y CA -0.504 57.514 58.100 -0.137 0.000 1.132 161 Y CB 0.754 39.144 38.460 -0.117 0.000 1.184 161 Y HN -0.155 nan 8.280 nan 0.000 0.611 162 S N 0.324 115.972 115.700 -0.086 0.000 2.478 162 S HA 0.291 4.762 4.470 0.002 0.000 0.312 162 S C 1.110 175.617 174.600 -0.155 0.000 1.094 162 S CA -0.041 58.104 58.200 -0.092 0.000 1.081 162 S CB 1.016 64.152 63.200 -0.106 0.000 1.007 162 S HN 0.485 nan 8.310 nan 0.000 0.475 163 S N 4.310 119.936 115.700 -0.123 0.000 2.382 163 S HA -0.181 4.290 4.470 0.002 0.000 0.228 163 S C 1.771 176.258 174.600 -0.189 0.000 1.027 163 S CA 1.302 59.400 58.200 -0.170 0.000 0.991 163 S CB -0.671 62.483 63.200 -0.077 0.000 0.823 163 S HN 0.738 nan 8.310 nan 0.000 0.469 164 Q N 1.577 121.302 119.800 -0.126 0.000 2.050 164 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 164 Q C 2.096 178.008 176.000 -0.148 0.000 0.980 164 Q CA 2.075 57.813 55.803 -0.109 0.000 0.840 164 Q CB -0.911 27.782 28.738 -0.076 0.000 0.898 164 Q HN 0.442 nan 8.270 nan 0.000 0.424 165 V N 1.365 121.179 119.914 -0.167 0.000 2.343 165 V HA -0.284 3.837 4.120 0.002 0.000 0.247 165 V C 1.979 177.926 176.094 -0.245 0.000 1.051 165 V CA 1.967 64.159 62.300 -0.179 0.000 1.036 165 V CB -0.858 30.859 31.823 -0.176 0.000 0.654 165 V HN 0.432 nan 8.190 nan 0.000 0.451 166 N N 0.942 119.408 118.700 -0.391 0.000 2.061 166 N HA -0.175 4.566 4.740 0.002 0.000 0.193 166 N C 2.179 177.354 175.510 -0.559 0.000 1.030 166 N CA 2.033 54.644 53.050 -0.732 0.000 0.856 166 N CB -0.634 36.988 38.487 -1.441 0.000 1.023 166 N HN 0.671 nan 8.380 nan 0.000 0.424 167 S N 0.606 116.102 115.700 -0.340 0.000 2.382 167 S HA -0.048 4.423 4.470 0.002 0.000 0.228 167 S C 2.086 176.673 174.600 -0.022 0.000 1.027 167 S CA 0.731 58.891 58.200 -0.066 0.000 0.991 167 S CB -0.637 62.545 63.200 -0.030 0.000 0.823 167 S HN 0.269 nan 8.310 nan 0.000 0.469 168 L N 0.410 121.589 121.223 -0.073 0.000 2.217 168 L HA 0.143 4.484 4.340 0.002 0.000 0.211 168 L C 2.509 179.358 176.870 -0.036 0.000 1.107 168 L CA 0.759 55.572 54.840 -0.045 0.000 0.783 168 L CB -0.457 41.560 42.059 -0.070 0.000 0.919 168 L HN 0.311 nan 8.230 nan 0.000 0.442 169 I N -0.052 120.475 120.570 -0.071 0.000 2.252 169 I HA -0.295 3.876 4.170 0.002 0.000 0.245 169 I C 2.697 178.777 176.117 -0.061 0.000 1.102 169 I CA 1.250 62.504 61.300 -0.077 0.000 1.385 169 I CB -0.239 37.688 38.000 -0.122 0.000 1.064 169 I HN 0.239 nan 8.210 nan 0.000 0.414 170 K N 1.379 121.781 120.400 0.003 0.000 2.032 170 K HA -0.243 4.077 4.320 0.002 0.000 0.209 170 K C 1.947 178.632 176.600 0.141 0.000 1.048 170 K CA 1.835 58.162 56.287 0.066 0.000 0.927 170 K CB -0.079 32.564 32.500 0.238 0.000 0.712 170 K HN 0.290 nan 8.250 nan 0.000 0.441 171 E N -0.683 119.580 120.200 0.105 0.000 2.085 171 E HA -0.163 4.187 4.350 0.002 0.000 0.194 171 E C 1.975 178.628 176.600 0.089 0.000 0.994 171 E CA 1.160 57.619 56.400 0.098 0.000 0.801 171 E CB -0.192 29.547 29.700 0.064 0.000 0.743 171 E HN 0.588 nan 8.360 nan 0.000 0.453 172 G N 0.899 109.735 108.800 0.059 0.000 2.402 172 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 172 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 172 G C 1.502 176.445 174.900 0.071 0.000 1.162 172 G CA 0.279 45.410 45.100 0.052 0.000 0.777 172 G HN 0.102 nan 8.290 nan 0.000 0.539 173 L N 0.036 121.311 121.223 0.087 0.000 2.376 173 L HA 0.066 4.407 4.340 0.002 0.000 0.219 173 L C 1.775 178.805 176.870 0.266 0.000 1.133 173 L CA 0.499 55.436 54.840 0.163 0.000 0.816 173 L CB -0.193 41.949 42.059 0.138 0.000 0.933 173 L HN 0.240 nan 8.230 nan 0.000 0.449 174 N N -0.214 118.632 118.700 0.243 0.000 2.313 174 N HA 0.100 4.840 4.740 0.002 0.000 0.207 174 N C 1.033 176.623 175.510 0.132 0.000 1.141 174 N CA 0.415 53.594 53.050 0.215 0.000 0.830 174 N CB 0.518 39.136 38.487 0.219 0.000 1.008 174 N HN 0.348 nan 8.380 nan 0.000 0.481 175 G N 0.114 108.980 108.800 0.109 0.000 2.141 175 G HA2 -0.253 3.708 3.960 0.002 0.000 0.242 175 G HA3 -0.253 3.708 3.960 0.002 0.000 0.242 175 G C 0.837 175.775 174.900 0.065 0.000 0.982 175 G CA 0.043 45.187 45.100 0.074 0.000 0.662 175 G HN 0.453 nan 8.290 nan 0.000 0.527 176 G N 0.282 109.125 108.800 0.071 0.000 2.848 176 G HA2 0.473 4.433 3.960 0.002 0.000 0.208 176 G HA3 0.473 4.433 3.960 0.002 0.000 0.208 176 G C 1.066 176.000 174.900 0.058 0.000 1.152 176 G CA 1.070 46.207 45.100 0.061 0.000 0.789 176 G HN 1.185 nan 8.290 nan 0.000 0.531 177 G N -0.926 107.910 108.800 0.060 0.000 2.653 177 G HA2 0.522 4.483 3.960 0.002 0.000 0.265 177 G HA3 0.522 4.483 3.960 0.002 0.000 0.265 177 G C -0.326 174.623 174.900 0.081 0.000 1.237 177 G CA -0.378 44.765 45.100 0.072 0.000 0.946 177 G HN 0.373 nan 8.290 nan 0.000 0.522 178 Q N -1.237 118.631 119.800 0.113 0.000 2.553 178 Q HA 0.421 4.762 4.340 0.002 0.000 0.293 178 Q C -1.342 174.752 176.000 0.157 0.000 1.038 178 Q CA -0.910 54.958 55.803 0.108 0.000 0.777 178 Q CB 2.437 31.224 28.738 0.083 0.000 1.487 178 Q HN 0.487 nan 8.270 nan 0.000 0.426 179 N N 0.401 119.173 118.700 0.121 0.000 2.976 179 N HA 0.017 4.758 4.740 0.002 0.000 0.220 179 N C -0.422 175.131 175.510 0.072 0.000 1.428 179 N CA 0.184 53.309 53.050 0.125 0.000 0.748 179 N CB 0.993 39.586 38.487 0.176 0.000 1.484 179 N HN 0.722 nan 8.380 nan 0.000 0.578 180 T N -1.538 113.046 114.554 0.051 0.000 3.118 180 T HA 0.093 4.444 4.350 0.002 0.000 0.260 180 T C 0.934 175.650 174.700 0.025 0.000 1.139 180 T CA 0.268 62.389 62.100 0.035 0.000 1.085 180 T CB 0.016 68.901 68.868 0.030 0.000 0.934 180 T HN 0.212 nan 8.240 nan 0.000 0.518 181 N N 0.000 118.714 118.700 0.023 0.000 1.763 181 N HA 0.000 4.741 4.740 0.002 0.000 0.220 181 N CA 0.000 53.058 53.050 0.013 0.000 0.885 181 N CB 0.000 38.491 38.487 0.007 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667