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 1sbr_1_A DATA FIRST_RESID 9 DATA SEQUENCE RIAGFRFSLY PXTDDFISVI KSALAATDTS KVWTKTDHIS TVLRGSIDHV DATA SEQUENCE FDAAKAIYLH AANSEQHIVX NGTFSIGCPG DTQGDTYLXX XXKRVNEDAV DATA SEQUENCE RGLKAEAPCQ FALYPXNEPD YXGLIXEAVD IAKAQGTFVQ GVHYASELDG DATA SEQUENCE DAHDVFSTLE AVFRXAEQQT NHITXTVNLS ANSPSR 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.353 176.300 0.089 0.000 0.893 9 R CA 0.000 56.135 56.100 0.059 0.000 0.921 9 R CB 0.000 30.335 30.300 0.058 0.000 0.687 10 I N 2.715 123.351 120.570 0.110 0.000 2.466 10 I HA 0.493 4.661 4.170 -0.003 0.000 0.289 10 I C 0.085 176.326 176.117 0.207 0.000 1.026 10 I CA -0.522 60.862 61.300 0.140 0.000 1.078 10 I CB 2.052 40.112 38.000 0.099 0.000 1.249 10 I HN 0.686 nan 8.210 nan 0.000 0.429 11 A N 4.469 127.447 122.820 0.263 0.000 2.340 11 A HA 0.815 5.133 4.320 -0.003 0.000 0.268 11 A C 0.168 177.940 177.584 0.312 0.000 1.100 11 A CA -0.112 52.137 52.037 0.352 0.000 0.803 11 A CB 0.538 19.779 19.000 0.401 0.000 1.043 11 A HN 0.820 nan 8.150 nan 0.000 0.488 12 G N -0.606 108.397 108.800 0.339 0.000 2.612 12 G HA2 0.584 4.542 3.960 -0.003 0.000 0.298 12 G HA3 0.584 4.542 3.960 -0.003 0.000 0.298 12 G C -1.691 173.402 174.900 0.321 0.000 1.336 12 G CA -0.329 44.951 45.100 0.301 0.000 0.953 12 G HN 0.774 nan 8.290 nan 0.000 0.482 13 F N 1.588 121.556 119.950 0.031 0.000 2.579 13 F HA 0.640 5.166 4.527 -0.002 0.000 0.325 13 F C -0.225 175.584 175.800 0.014 0.000 1.162 13 F CA -1.378 56.507 58.000 -0.191 0.000 0.946 13 F CB 1.954 40.663 39.000 -0.485 0.000 1.211 13 F HN 0.453 nan 8.300 nan 0.000 0.447 14 R N 7.315 127.632 120.500 -0.305 0.000 2.295 14 R HA 0.654 4.992 4.340 -0.003 0.000 0.324 14 R C -1.717 174.249 176.300 -0.558 0.000 0.968 14 R CA -0.366 55.549 56.100 -0.309 0.000 0.837 14 R CB 0.738 30.951 30.300 -0.144 0.000 1.133 14 R HN 0.625 nan 8.270 nan 0.000 0.450 15 F N 0.057 119.554 119.950 -0.755 0.000 2.662 15 F HA 0.678 5.203 4.527 -0.002 0.000 0.312 15 F C -1.479 174.057 175.800 -0.440 0.000 1.113 15 F CA -0.968 56.581 58.000 -0.751 0.000 0.951 15 F CB 1.694 39.955 39.000 -1.232 0.000 1.344 15 F HN 0.232 nan 8.300 nan 0.000 0.462 16 S N 1.380 116.856 115.700 -0.373 0.000 2.566 16 S HA 0.752 5.220 4.470 -0.003 0.000 0.298 16 S C -1.096 173.181 174.600 -0.538 0.000 1.083 16 S CA -0.805 57.032 58.200 -0.605 0.000 0.978 16 S CB 1.879 64.653 63.200 -0.711 0.000 1.073 16 S HN 0.637 nan 8.310 nan 0.000 0.491 17 L N 2.341 123.248 121.223 -0.527 0.000 2.307 17 L HA 0.503 4.841 4.340 -0.003 0.000 0.284 17 L C -1.460 175.111 176.870 -0.499 0.000 1.023 17 L CA -0.575 54.073 54.840 -0.321 0.000 0.810 17 L CB 0.743 42.780 42.059 -0.036 0.000 1.231 17 L HN 0.705 nan 8.230 nan 0.000 0.423 18 Y N 3.301 123.620 120.300 0.031 0.000 2.686 18 Y HA 0.367 4.915 4.550 -0.003 0.000 0.331 18 Y C -2.234 173.635 175.900 -0.052 0.000 0.996 18 Y CA -2.314 55.769 58.100 -0.028 0.000 1.293 18 Y CB 0.792 39.218 38.460 -0.057 0.000 1.092 18 Y HN 0.428 nan 8.280 nan 0.000 0.524 22 D N 0.833 121.338 120.400 0.175 0.000 2.224 22 D HA 0.085 4.723 4.640 -0.003 0.000 0.205 22 D C 0.925 177.366 176.300 0.236 0.000 0.965 22 D CA 0.751 54.886 54.000 0.224 0.000 0.852 22 D CB 0.078 40.953 40.800 0.125 0.000 0.947 22 D HN 0.587 nan 8.370 nan 0.000 0.494 23 D N -0.454 120.038 120.400 0.152 0.000 2.676 23 D HA -0.009 4.629 4.640 -0.003 0.000 0.239 23 D C 1.071 177.397 176.300 0.043 0.000 1.213 23 D CA -0.250 53.781 54.000 0.051 0.000 0.835 23 D CB -0.632 40.191 40.800 0.039 0.000 1.009 23 D HN 0.204 nan 8.370 nan 0.000 0.479 24 F N -1.384 118.572 119.950 0.011 0.000 2.234 24 F HA 0.118 4.643 4.527 -0.003 0.000 0.296 24 F C 1.786 177.585 175.800 -0.002 0.000 1.089 24 F CA 0.233 58.238 58.000 0.010 0.000 1.343 24 F CB -0.567 38.446 39.000 0.022 0.000 1.040 24 F HN -0.062 nan 8.300 nan 0.000 0.498 25 I N 0.745 120.806 120.570 -0.847 0.000 2.127 25 I HA -0.323 3.846 4.170 -0.003 0.000 0.241 25 I C 2.891 178.875 176.117 -0.222 0.000 1.075 25 I CA 1.856 62.852 61.300 -0.505 0.000 1.334 25 I CB -0.735 36.925 38.000 -0.567 0.000 1.040 25 I HN 0.422 nan 8.210 nan 0.000 0.405 26 S N 0.346 115.926 115.700 -0.199 0.000 2.382 26 S HA -0.125 4.344 4.470 -0.003 0.000 0.228 26 S C 2.053 176.617 174.600 -0.060 0.000 1.027 26 S CA 1.286 59.420 58.200 -0.110 0.000 0.991 26 S CB -0.238 62.906 63.200 -0.092 0.000 0.823 26 S HN 0.237 nan 8.310 nan 0.000 0.469 27 V N 1.661 121.557 119.914 -0.031 0.000 2.307 27 V HA -0.125 3.993 4.120 -0.003 0.000 0.245 27 V C 2.285 178.385 176.094 0.010 0.000 1.045 27 V CA 1.952 64.257 62.300 0.010 0.000 1.024 27 V CB -0.628 31.227 31.823 0.053 0.000 0.651 27 V HN 0.485 nan 8.190 nan 0.000 0.449 28 I N -0.583 119.995 120.570 0.013 0.000 2.179 28 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 28 I C 2.603 178.707 176.117 -0.022 0.000 1.088 28 I CA 1.652 62.955 61.300 0.005 0.000 1.357 28 I CB -0.469 37.534 38.000 0.005 0.000 1.051 28 I HN 0.197 nan 8.210 nan 0.000 0.409 29 K N 0.088 120.460 120.400 -0.046 0.000 2.020 29 K HA -0.231 4.088 4.320 -0.003 0.000 0.212 29 K C 2.425 178.993 176.600 -0.053 0.000 1.050 29 K CA 2.018 58.270 56.287 -0.057 0.000 0.929 29 K CB -0.410 32.048 32.500 -0.071 0.000 0.714 29 K HN 0.225 nan 8.250 nan 0.000 0.443 30 S N 0.372 116.042 115.700 -0.050 0.000 2.359 30 S HA -0.165 4.303 4.470 -0.003 0.000 0.224 30 S C 2.034 176.591 174.600 -0.071 0.000 1.035 30 S CA 1.430 59.593 58.200 -0.060 0.000 1.018 30 S CB -0.191 62.982 63.200 -0.045 0.000 0.876 30 S HN 0.399 nan 8.310 nan 0.000 0.448 31 A N 0.892 123.698 122.820 -0.023 0.000 1.972 31 A HA 0.070 4.388 4.320 -0.003 0.000 0.219 31 A C 2.162 179.750 177.584 0.007 0.000 1.169 31 A CA 1.334 53.383 52.037 0.020 0.000 0.635 31 A CB -0.589 18.456 19.000 0.075 0.000 0.810 31 A HN 0.589 nan 8.150 nan 0.000 0.446 32 L N -1.423 119.798 121.223 -0.002 0.000 2.162 32 L HA -0.011 4.327 4.340 -0.003 0.000 0.205 32 L C 2.952 179.792 176.870 -0.051 0.000 1.086 32 L CA 0.820 55.663 54.840 0.004 0.000 0.778 32 L CB -0.368 41.690 42.059 -0.001 0.000 0.928 32 L HN 0.389 nan 8.230 nan 0.000 0.446 33 A N 0.013 122.783 122.820 -0.083 0.000 1.970 33 A HA 0.026 4.344 4.320 -0.003 0.000 0.216 33 A C 2.480 179.969 177.584 -0.158 0.000 1.170 33 A CA 1.205 53.181 52.037 -0.103 0.000 0.645 33 A CB -0.474 18.471 19.000 -0.091 0.000 0.816 33 A HN 0.328 nan 8.150 nan 0.000 0.447 34 A N -0.551 122.115 122.820 -0.258 0.000 2.019 34 A HA 0.082 4.400 4.320 -0.003 0.000 0.219 34 A C 1.439 178.726 177.584 -0.496 0.000 1.164 34 A CA 1.509 53.251 52.037 -0.492 0.000 0.644 34 A CB -0.848 17.621 19.000 -0.886 0.000 0.805 34 A HN 0.375 nan 8.150 nan 0.000 0.449 35 T N 0.927 115.323 114.554 -0.264 0.000 2.899 35 T HA 0.256 4.604 4.350 -0.003 0.000 0.295 35 T C -0.253 174.427 174.700 -0.033 0.000 1.033 35 T CA -0.258 61.832 62.100 -0.016 0.000 1.084 35 T CB 0.960 69.874 68.868 0.077 0.000 0.979 35 T HN 0.289 nan 8.240 nan 0.000 0.532 36 D N 2.144 122.541 120.400 -0.004 0.000 2.393 36 D HA 0.076 4.715 4.640 -0.003 0.000 0.232 36 D C 0.878 177.140 176.300 -0.064 0.000 1.192 36 D CA -0.295 53.679 54.000 -0.044 0.000 0.882 36 D CB 0.420 41.195 40.800 -0.042 0.000 1.038 36 D HN 0.591 nan 8.370 nan 0.000 0.499 37 T N -0.344 114.166 114.554 -0.073 0.000 3.251 37 T HA 0.039 4.387 4.350 -0.003 0.000 0.259 37 T C 1.397 176.022 174.700 -0.125 0.000 0.998 37 T CA -0.134 61.920 62.100 -0.077 0.000 0.905 37 T CB -0.229 68.608 68.868 -0.051 0.000 1.067 37 T HN 0.197 nan 8.240 nan 0.000 0.569 38 S N 0.412 116.002 115.700 -0.184 0.000 2.527 38 S HA 0.171 4.639 4.470 -0.003 0.000 0.222 38 S C 1.427 175.698 174.600 -0.548 0.000 0.985 38 S CA -0.301 57.746 58.200 -0.255 0.000 0.921 38 S CB -0.119 62.954 63.200 -0.212 0.000 0.772 38 S HN 0.162 nan 8.310 nan 0.000 0.529 39 K N 1.826 121.861 120.400 -0.607 0.000 2.397 39 K HA 0.372 4.690 4.320 -0.003 0.000 0.202 39 K C 0.066 176.449 176.600 -0.361 0.000 1.022 39 K CA -0.125 55.566 56.287 -0.993 0.000 1.141 39 K CB 0.608 32.312 32.500 -1.326 0.000 0.857 39 K HN 0.534 nan 8.250 nan 0.000 0.514 40 V N -3.323 116.532 119.914 -0.097 0.000 2.841 40 V HA 0.539 4.657 4.120 -0.003 0.000 0.310 40 V C -0.967 175.259 176.094 0.220 0.000 1.090 40 V CA -1.520 60.876 62.300 0.158 0.000 0.930 40 V CB 1.918 33.829 31.823 0.146 0.000 1.014 40 V HN 0.202 nan 8.190 nan 0.000 0.425 41 W N 4.077 125.461 121.300 0.140 0.000 2.216 41 W HA 0.647 5.305 4.660 -0.003 0.000 0.326 41 W C 0.390 176.960 176.519 0.086 0.000 1.319 41 W CA 1.084 58.495 57.345 0.110 0.000 1.213 41 W CB 1.160 30.689 29.460 0.114 0.000 1.171 41 W HN 1.105 nan 8.180 nan 0.000 0.557 42 T N 3.531 117.704 114.554 -0.636 0.000 2.896 42 T HA 0.547 4.895 4.350 -0.003 0.000 0.297 42 T C -1.312 172.812 174.700 -0.960 0.000 1.108 42 T CA -1.180 60.567 62.100 -0.589 0.000 1.004 42 T CB 2.078 70.792 68.868 -0.257 0.000 1.159 42 T HN 0.499 nan 8.240 nan 0.000 0.499 43 K N 1.364 121.386 120.400 -0.630 0.000 2.588 43 K HA 0.453 4.771 4.320 -0.003 0.000 0.250 43 K C -1.464 174.976 176.600 -0.267 0.000 0.972 43 K CA -0.435 55.569 56.287 -0.472 0.000 0.821 43 K CB 2.363 34.597 32.500 -0.444 0.000 1.249 43 K HN 0.836 nan 8.250 nan 0.000 0.442 44 T N 3.033 117.459 114.554 -0.213 0.000 2.823 44 T HA 0.349 4.697 4.350 -0.003 0.000 0.279 44 T C -0.785 173.845 174.700 -0.117 0.000 0.998 44 T CA -0.494 61.495 62.100 -0.186 0.000 0.994 44 T CB 1.190 69.956 68.868 -0.170 0.000 0.960 44 T HN 0.705 nan 8.240 nan 0.000 0.448 45 D N -0.675 119.665 120.400 -0.100 0.000 2.687 45 D HA 0.227 4.865 4.640 -0.003 0.000 0.264 45 D C 0.867 177.182 176.300 0.026 0.000 1.091 45 D CA -0.785 53.215 54.000 -0.000 0.000 1.123 45 D CB 0.198 41.030 40.800 0.053 0.000 1.407 45 D HN 0.712 nan 8.370 nan 0.000 0.591 46 H N -1.747 117.291 119.070 -0.054 0.000 2.561 46 H HA 0.206 4.760 4.556 -0.003 0.000 0.278 46 H C 0.933 176.243 175.328 -0.029 0.000 1.014 46 H CA 0.852 56.881 56.048 -0.031 0.000 1.211 46 H CB -0.181 29.573 29.762 -0.012 0.000 1.365 46 H HN 0.282 nan 8.280 nan 0.000 0.594 47 I N -0.357 120.025 120.570 -0.314 0.000 3.673 47 I HA 0.108 4.276 4.170 -0.003 0.000 0.281 47 I C 0.355 176.333 176.117 -0.230 0.000 1.182 47 I CA 0.270 61.391 61.300 -0.298 0.000 1.391 47 I CB 0.757 38.520 38.000 -0.395 0.000 1.383 47 I HN 0.354 nan 8.210 nan 0.000 0.456 48 S N -0.995 114.548 115.700 -0.263 0.000 2.625 48 S HA 0.559 5.028 4.470 -0.003 0.000 0.271 48 S C -0.637 173.714 174.600 -0.415 0.000 1.161 48 S CA -0.594 57.384 58.200 -0.370 0.000 0.820 48 S CB 2.306 65.316 63.200 -0.318 0.000 1.137 48 S HN -0.073 nan 8.310 nan 0.000 0.470 49 T N 0.989 115.142 114.554 -0.669 0.000 2.856 49 T HA 0.687 5.035 4.350 -0.003 0.000 0.283 49 T C -1.100 173.338 174.700 -0.436 0.000 1.008 49 T CA -0.538 61.212 62.100 -0.584 0.000 0.997 49 T CB 1.572 69.982 68.868 -0.763 0.000 0.992 49 T HN 0.848 nan 8.240 nan 0.000 0.454 50 V N 5.199 125.005 119.914 -0.181 0.000 2.459 50 V HA 0.672 4.790 4.120 -0.003 0.000 0.295 50 V C -1.236 174.927 176.094 0.114 0.000 1.029 50 V CA -0.806 61.497 62.300 0.004 0.000 0.874 50 V CB 0.950 32.839 31.823 0.110 0.000 0.985 50 V HN 0.719 nan 8.190 nan 0.000 0.438 51 L N 7.130 128.493 121.223 0.234 0.000 2.329 51 L HA 0.725 5.063 4.340 -0.003 0.000 0.279 51 L C -0.193 176.877 176.870 0.333 0.000 1.014 51 L CA -0.760 54.248 54.840 0.279 0.000 0.814 51 L CB 1.939 44.175 42.059 0.295 0.000 1.257 51 L HN 0.547 nan 8.230 nan 0.000 0.424 52 R N 1.499 122.235 120.500 0.393 0.000 2.538 52 R HA 0.779 5.118 4.340 -0.003 0.000 0.292 52 R C -0.344 176.164 176.300 0.345 0.000 1.008 52 R CA -0.475 55.843 56.100 0.363 0.000 0.896 52 R CB 2.384 32.903 30.300 0.365 0.000 1.187 52 R HN 0.910 nan 8.270 nan 0.000 0.440 53 G N 0.481 109.462 108.800 0.303 0.000 2.435 53 G HA2 0.105 4.063 3.960 -0.003 0.000 0.228 53 G HA3 0.105 4.063 3.960 -0.003 0.000 0.228 53 G C -0.986 174.081 174.900 0.279 0.000 1.198 53 G CA -0.356 44.938 45.100 0.324 0.000 0.948 53 G HN 0.550 nan 8.290 nan 0.000 0.487 54 S N -0.719 115.147 115.700 0.277 0.000 2.624 54 S HA 0.443 4.911 4.470 -0.003 0.000 0.263 54 S C 1.507 176.223 174.600 0.193 0.000 1.287 54 S CA 0.023 58.314 58.200 0.151 0.000 0.990 54 S CB 0.952 64.124 63.200 -0.047 0.000 0.950 54 S HN 0.564 nan 8.310 nan 0.000 0.561 55 I N 0.690 121.369 120.570 0.183 0.000 2.226 55 I HA -0.153 4.015 4.170 -0.003 0.000 0.245 55 I C 1.987 178.251 176.117 0.245 0.000 1.100 55 I CA 1.382 62.847 61.300 0.275 0.000 1.374 55 I CB -0.434 37.714 38.000 0.247 0.000 1.057 55 I HN 0.653 nan 8.210 nan 0.000 0.413 56 D N -0.025 120.430 120.400 0.093 0.000 2.117 56 D HA -0.190 4.448 4.640 -0.003 0.000 0.197 56 D C 2.056 178.466 176.300 0.184 0.000 0.987 56 D CA 1.589 55.632 54.000 0.073 0.000 0.829 56 D CB -0.371 40.409 40.800 -0.033 0.000 0.961 56 D HN 0.545 nan 8.370 nan 0.000 0.460 57 H N -0.293 118.856 119.070 0.131 0.000 2.395 57 H HA -0.006 4.548 4.556 -0.003 0.000 0.299 57 H C 2.286 177.678 175.328 0.107 0.000 1.070 57 H CA 0.290 56.401 56.048 0.106 0.000 1.356 57 H CB 0.466 30.305 29.762 0.128 0.000 1.401 57 H HN -0.073 nan 8.280 nan 0.000 0.524 58 V N 0.416 120.496 119.914 0.277 0.000 2.307 58 V HA -0.235 3.883 4.120 -0.003 0.000 0.245 58 V C 1.870 177.977 176.094 0.021 0.000 1.045 58 V CA 1.663 64.064 62.300 0.169 0.000 1.024 58 V CB -0.499 31.440 31.823 0.194 0.000 0.651 58 V HN 0.296 nan 8.190 nan 0.000 0.449 59 F N 0.702 120.653 119.950 0.001 0.000 2.206 59 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 59 F C 2.242 177.958 175.800 -0.141 0.000 1.090 59 F CA 1.871 59.811 58.000 -0.099 0.000 1.323 59 F CB -0.445 38.448 39.000 -0.179 0.000 1.028 59 F HN 0.277 nan 8.300 nan 0.000 0.492 60 D N 0.133 120.589 120.400 0.093 0.000 2.092 60 D HA -0.221 4.417 4.640 -0.003 0.000 0.193 60 D C 2.228 178.488 176.300 -0.068 0.000 0.994 60 D CA 1.625 55.626 54.000 0.001 0.000 0.828 60 D CB -0.244 40.596 40.800 0.068 0.000 0.963 60 D HN 0.137 nan 8.370 nan 0.000 0.450 61 A N 0.506 123.310 122.820 -0.027 0.000 1.877 61 A HA 0.042 4.360 4.320 -0.003 0.000 0.216 61 A C 2.444 179.957 177.584 -0.117 0.000 1.186 61 A CA 2.374 54.385 52.037 -0.043 0.000 0.620 61 A CB -1.288 17.718 19.000 0.009 0.000 0.822 61 A HN 0.383 nan 8.150 nan 0.000 0.443 62 A N -0.065 122.644 122.820 -0.184 0.000 1.883 62 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 62 A C 2.152 179.456 177.584 -0.466 0.000 1.186 62 A CA 2.236 54.088 52.037 -0.307 0.000 0.624 62 A CB -0.536 18.201 19.000 -0.438 0.000 0.822 62 A HN 0.585 nan 8.150 nan 0.000 0.444 63 K N -0.445 119.499 120.400 -0.760 0.000 2.057 63 K HA -0.087 4.231 4.320 -0.003 0.000 0.207 63 K C 2.095 178.401 176.600 -0.491 0.000 1.049 63 K CA 1.311 56.889 56.287 -1.182 0.000 0.931 63 K CB -0.326 31.566 32.500 -1.014 0.000 0.714 63 K HN 0.375 nan 8.250 nan 0.000 0.440 64 A N 1.114 123.758 122.820 -0.295 0.000 1.897 64 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 64 A C 2.045 179.578 177.584 -0.084 0.000 1.181 64 A CA 1.259 53.178 52.037 -0.197 0.000 0.620 64 A CB -0.501 18.454 19.000 -0.076 0.000 0.821 64 A HN 0.332 nan 8.150 nan 0.000 0.443 65 I N -1.799 118.766 120.570 -0.009 0.000 2.163 65 I HA -0.311 3.857 4.170 -0.003 0.000 0.243 65 I C 2.458 178.613 176.117 0.063 0.000 1.085 65 I CA 1.966 63.312 61.300 0.077 0.000 1.347 65 I CB -0.493 37.535 38.000 0.045 0.000 1.044 65 I HN 0.534 nan 8.210 nan 0.000 0.408 66 Y N 1.627 121.875 120.300 -0.087 0.000 2.114 66 Y HA -0.258 4.289 4.550 -0.004 0.000 0.284 66 Y C 2.347 178.243 175.900 -0.008 0.000 1.143 66 Y CA 1.666 59.773 58.100 0.011 0.000 1.135 66 Y CB -0.451 38.085 38.460 0.127 0.000 0.980 66 Y HN -0.020 nan 8.280 nan 0.000 0.499 67 L N -0.633 120.532 121.223 -0.097 0.000 2.013 67 L HA -0.350 3.988 4.340 -0.003 0.000 0.212 67 L C 2.661 179.392 176.870 -0.231 0.000 1.073 67 L CA 1.783 56.501 54.840 -0.203 0.000 0.753 67 L CB -0.920 41.002 42.059 -0.227 0.000 0.890 67 L HN 0.376 nan 8.230 nan 0.000 0.432 68 H N -0.485 118.535 119.070 -0.082 0.000 2.321 68 H HA -0.086 4.468 4.556 -0.002 0.000 0.300 68 H C 2.299 177.579 175.328 -0.080 0.000 1.087 68 H CA 1.527 57.537 56.048 -0.064 0.000 1.319 68 H CB -0.293 29.445 29.762 -0.041 0.000 1.379 68 H HN 0.389 nan 8.280 nan 0.000 0.501 69 A N 1.278 124.109 122.820 0.018 0.000 1.908 69 A HA -0.118 4.201 4.320 -0.003 0.000 0.218 69 A C 2.716 180.236 177.584 -0.107 0.000 1.181 69 A CA 1.869 53.885 52.037 -0.034 0.000 0.627 69 A CB -0.848 18.137 19.000 -0.025 0.000 0.818 69 A HN 0.445 nan 8.150 nan 0.000 0.445 70 A N 0.147 122.817 122.820 -0.250 0.000 1.933 70 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 70 A C 1.804 179.329 177.584 -0.097 0.000 1.175 70 A CA 1.508 53.399 52.037 -0.245 0.000 0.628 70 A CB -0.628 18.130 19.000 -0.404 0.000 0.814 70 A HN 0.626 nan 8.150 nan 0.000 0.444 71 N N 0.556 119.213 118.700 -0.071 0.000 2.521 71 N HA -0.079 4.659 4.740 -0.003 0.000 0.188 71 N C 1.544 177.056 175.510 0.003 0.000 1.146 71 N CA 0.918 53.956 53.050 -0.021 0.000 0.893 71 N CB -0.057 38.425 38.487 -0.008 0.000 0.975 71 N HN 0.661 nan 8.380 nan 0.000 0.451 72 S N 0.783 116.484 115.700 0.002 0.000 2.500 72 S HA -0.121 4.347 4.470 -0.003 0.000 0.239 72 S C 0.672 175.282 174.600 0.018 0.000 0.989 72 S CA 0.678 58.886 58.200 0.013 0.000 0.951 72 S CB -0.180 63.030 63.200 0.016 0.000 0.759 72 S HN 0.298 nan 8.310 nan 0.000 0.523 73 E N -0.444 119.764 120.200 0.014 0.000 3.253 73 E HA -0.177 4.171 4.350 -0.003 0.000 0.284 73 E C -0.478 176.148 176.600 0.043 0.000 0.958 73 E CA 1.104 57.518 56.400 0.025 0.000 0.917 73 E CB -0.988 28.726 29.700 0.023 0.000 1.466 73 E HN 0.679 nan 8.360 nan 0.000 0.455 74 Q N -0.003 119.827 119.800 0.050 0.000 2.226 74 Q HA 0.221 4.559 4.340 -0.003 0.000 0.256 74 Q C -0.063 176.011 176.000 0.123 0.000 0.962 74 Q CA -0.454 55.398 55.803 0.082 0.000 0.887 74 Q CB 1.055 29.838 28.738 0.075 0.000 1.282 74 Q HN 0.331 nan 8.270 nan 0.000 0.449 75 H N 2.319 121.415 119.070 0.043 0.000 3.138 75 H HA 0.202 4.756 4.556 -0.003 0.000 0.275 75 H C -0.665 174.706 175.328 0.073 0.000 0.997 75 H CA -0.180 55.901 56.048 0.054 0.000 1.460 75 H CB -0.094 29.700 29.762 0.054 0.000 1.524 75 H HN 0.404 nan 8.280 nan 0.000 0.532 76 I N 3.269 123.774 120.570 -0.108 0.000 2.608 76 I HA 0.477 4.646 4.170 -0.003 0.000 0.295 76 I C -1.164 174.911 176.117 -0.071 0.000 1.049 76 I CA -0.821 60.413 61.300 -0.111 0.000 1.063 76 I CB 1.789 39.775 38.000 -0.023 0.000 1.248 76 I HN 0.199 nan 8.210 nan 0.000 0.424 80 G N 0.445 109.316 108.800 0.119 0.000 2.548 80 G HA2 0.545 4.503 3.960 -0.003 0.000 0.301 80 G HA3 0.545 4.503 3.960 -0.003 0.000 0.301 80 G C -1.749 173.191 174.900 0.068 0.000 1.349 80 G CA -0.480 44.567 45.100 -0.089 0.000 0.792 80 G HN 0.305 nan 8.290 nan 0.000 0.481 81 T N 0.973 115.487 114.554 -0.065 0.000 2.890 81 T HA 0.522 4.871 4.350 -0.003 0.000 0.295 81 T C -0.874 173.934 174.700 0.180 0.000 0.993 81 T CA -0.147 62.038 62.100 0.142 0.000 0.979 81 T CB 0.729 69.677 68.868 0.134 0.000 0.967 81 T HN 0.307 nan 8.240 nan 0.000 0.441 82 F N 1.908 122.095 119.950 0.395 0.000 2.399 82 F HA 0.560 5.085 4.527 -0.003 0.000 0.342 82 F C 1.146 177.164 175.800 0.363 0.000 1.106 82 F CA -0.099 58.032 58.000 0.218 0.000 1.196 82 F CB 1.169 39.983 39.000 -0.310 0.000 1.163 82 F HN 0.414 nan 8.300 nan 0.000 0.547 83 S N 4.245 120.296 115.700 0.585 0.000 2.572 83 S HA 0.712 5.180 4.470 -0.003 0.000 0.274 83 S C -1.280 173.691 174.600 0.617 0.000 1.150 83 S CA -0.554 57.990 58.200 0.573 0.000 0.944 83 S CB 0.834 64.278 63.200 0.407 0.000 1.071 83 S HN 0.614 nan 8.310 nan 0.000 0.479 84 I N 3.173 124.086 120.570 0.571 0.000 2.969 84 I HA 0.658 4.826 4.170 -0.003 0.000 0.307 84 I C 0.761 177.073 176.117 0.325 0.000 1.149 84 I CA 0.229 61.766 61.300 0.395 0.000 1.008 84 I CB 1.872 40.080 38.000 0.346 0.000 1.232 84 I HN 0.990 nan 8.210 nan 0.000 0.435 85 G N 3.861 112.769 108.800 0.182 0.000 2.143 85 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.248 85 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.248 85 G C 0.181 175.027 174.900 -0.090 0.000 0.991 85 G CA 0.081 45.237 45.100 0.094 0.000 0.689 85 G HN 0.827 nan 8.290 nan 0.000 0.522 86 C N 0.921 120.060 119.300 -0.269 0.000 2.590 86 C HA 0.325 4.784 4.460 -0.003 0.000 0.411 86 C C 0.593 175.415 174.990 -0.279 0.000 1.420 86 C CA -0.609 58.039 59.018 -0.617 0.000 1.643 86 C CB 0.115 27.663 27.740 -0.320 0.000 2.528 86 C HN 0.468 nan 8.230 nan 0.000 0.606 87 P HA -0.074 nan 4.420 nan 0.000 0.214 87 P C 1.116 178.368 177.300 -0.080 0.000 1.163 87 P CA 1.971 65.002 63.100 -0.116 0.000 0.889 87 P CB -0.059 31.589 31.700 -0.086 0.000 0.790 88 G N 0.566 109.318 108.800 -0.080 0.000 3.581 88 G HA2 0.044 4.002 3.960 -0.003 0.000 0.255 88 G HA3 0.044 4.002 3.960 -0.003 0.000 0.255 88 G C -0.577 174.293 174.900 -0.050 0.000 1.121 88 G CA -0.098 44.971 45.100 -0.052 0.000 1.739 88 G HN 0.073 nan 8.290 nan 0.000 0.646 89 D N 1.481 121.849 120.400 -0.053 0.000 2.313 89 D HA 0.296 4.934 4.640 -0.003 0.000 0.239 89 D C 1.172 177.446 176.300 -0.042 0.000 1.142 89 D CA -0.164 53.812 54.000 -0.041 0.000 0.847 89 D CB 1.173 41.956 40.800 -0.030 0.000 1.082 89 D HN 0.242 nan 8.370 nan 0.000 0.480 90 T N 1.793 116.316 114.554 -0.052 0.000 2.906 90 T HA -0.049 4.299 4.350 -0.003 0.000 0.320 90 T C 1.000 175.655 174.700 -0.076 0.000 1.088 90 T CA -0.104 61.955 62.100 -0.067 0.000 1.120 90 T CB 1.058 69.873 68.868 -0.089 0.000 1.000 90 T HN 0.156 nan 8.240 nan 0.000 0.550 91 Q N 1.757 121.512 119.800 -0.074 0.000 2.354 91 Q HA 0.286 4.624 4.340 -0.003 0.000 0.203 91 Q C 1.346 177.283 176.000 -0.104 0.000 0.933 91 Q CA 0.888 56.648 55.803 -0.070 0.000 0.901 91 Q CB -0.466 28.242 28.738 -0.050 0.000 1.007 91 Q HN 0.938 nan 8.270 nan 0.000 0.495 92 G N -0.118 108.595 108.800 -0.144 0.000 2.508 92 G HA2 0.195 4.153 3.960 -0.003 0.000 0.278 92 G HA3 0.195 4.153 3.960 -0.003 0.000 0.278 92 G C -0.612 174.056 174.900 -0.386 0.000 1.389 92 G CA -0.178 44.794 45.100 -0.212 0.000 1.050 92 G HN 0.266 nan 8.290 nan 0.000 0.522 93 D N -0.427 119.572 120.400 -0.667 0.000 2.689 93 D HA -0.129 4.510 4.640 -0.003 0.000 0.237 93 D C 0.428 176.192 176.300 -0.893 0.000 1.148 93 D CA 1.558 54.620 54.000 -1.563 0.000 0.656 93 D CB -1.716 38.062 40.800 -1.702 0.000 1.050 93 D HN 0.731 nan 8.370 nan 0.000 0.426 94 T N -2.731 111.626 114.554 -0.327 0.000 2.853 94 T HA 0.436 4.784 4.350 -0.003 0.000 0.311 94 T C -0.793 174.038 174.700 0.218 0.000 1.307 94 T CA -1.017 61.133 62.100 0.084 0.000 1.019 94 T CB 1.671 70.568 68.868 0.048 0.000 1.264 94 T HN 0.051 nan 8.240 nan 0.000 0.497 95 Y N 2.702 123.125 120.300 0.204 0.000 2.336 95 Y HA 0.547 5.095 4.550 -0.003 0.000 0.335 95 Y C 0.296 176.286 175.900 0.149 0.000 1.046 95 Y CA -1.225 56.976 58.100 0.168 0.000 1.198 95 Y CB 0.002 38.554 38.460 0.154 0.000 1.182 95 Y HN 0.705 nan 8.280 nan 0.000 0.502 102 R N 4.145 124.714 120.500 0.116 0.000 2.606 102 R HA 0.024 4.362 4.340 -0.003 0.000 0.276 102 R C 1.420 177.754 176.300 0.057 0.000 1.416 102 R CA 0.340 56.498 56.100 0.097 0.000 1.064 102 R CB -0.206 30.124 30.300 0.050 0.000 1.117 102 R HN 0.519 nan 8.270 nan 0.000 0.543 103 V N -0.766 119.173 119.914 0.041 0.000 2.867 103 V HA -0.201 3.917 4.120 -0.003 0.000 0.260 103 V C 1.313 177.402 176.094 -0.010 0.000 1.099 103 V CA 1.351 63.647 62.300 -0.007 0.000 1.122 103 V CB -0.404 31.376 31.823 -0.071 0.000 0.708 103 V HN 0.552 nan 8.190 nan 0.000 0.490 104 N N -0.113 118.583 118.700 -0.006 0.000 2.392 104 N HA -0.007 4.731 4.740 -0.003 0.000 0.177 104 N C 1.634 177.140 175.510 -0.007 0.000 1.066 104 N CA 0.498 53.545 53.050 -0.005 0.000 0.895 104 N CB 0.116 38.593 38.487 -0.016 0.000 0.988 104 N HN 0.491 nan 8.380 nan 0.000 0.457 105 E N 1.675 121.874 120.200 -0.002 0.000 2.097 105 E HA -0.180 4.169 4.350 -0.003 0.000 0.196 105 E C 1.145 177.749 176.600 0.007 0.000 1.000 105 E CA 1.070 57.472 56.400 0.003 0.000 0.804 105 E CB -0.205 29.506 29.700 0.017 0.000 0.740 105 E HN 0.304 nan 8.360 nan 0.000 0.454 106 D N 0.314 120.720 120.400 0.010 0.000 2.095 106 D HA -0.126 4.512 4.640 -0.003 0.000 0.192 106 D C 1.855 178.161 176.300 0.010 0.000 0.990 106 D CA 1.892 55.899 54.000 0.010 0.000 0.836 106 D CB -0.468 40.338 40.800 0.011 0.000 0.979 106 D HN 0.155 nan 8.370 nan 0.000 0.447 107 A N 0.251 123.080 122.820 0.015 0.000 2.054 107 A HA -0.204 4.114 4.320 -0.003 0.000 0.223 107 A C 2.129 179.722 177.584 0.016 0.000 1.169 107 A CA 2.421 54.476 52.037 0.030 0.000 0.655 107 A CB -0.491 18.543 19.000 0.057 0.000 0.812 107 A HN 0.311 nan 8.150 nan 0.000 0.462 108 V N -4.890 115.013 119.914 -0.018 0.000 3.380 108 V HA 0.329 4.447 4.120 -0.003 0.000 0.307 108 V C 1.608 177.684 176.094 -0.029 0.000 1.434 108 V CA 0.599 62.862 62.300 -0.062 0.000 1.075 108 V CB -0.460 31.283 31.823 -0.132 0.000 0.954 108 V HN 0.365 nan 8.190 nan 0.000 0.444 109 R N 1.799 122.295 120.500 -0.007 0.000 2.103 109 R HA -0.093 4.245 4.340 -0.003 0.000 0.242 109 R C 2.201 178.500 176.300 -0.002 0.000 1.142 109 R CA 2.341 58.443 56.100 0.003 0.000 0.960 109 R CB -0.710 29.593 30.300 0.005 0.000 0.858 109 R HN 0.640 nan 8.270 nan 0.000 0.439 110 G N -0.321 108.477 108.800 -0.004 0.000 2.572 110 G HA2 0.007 3.965 3.960 -0.003 0.000 0.216 110 G HA3 0.007 3.965 3.960 -0.003 0.000 0.216 110 G C 0.381 175.277 174.900 -0.008 0.000 1.133 110 G CA 0.009 45.107 45.100 -0.003 0.000 0.791 110 G HN 0.092 nan 8.290 nan 0.000 0.538 111 L N 0.407 121.617 121.223 -0.022 0.000 2.350 111 L HA 0.485 4.823 4.340 -0.003 0.000 0.275 111 L C 0.155 177.020 176.870 -0.008 0.000 1.099 111 L CA -0.310 54.511 54.840 -0.033 0.000 0.808 111 L CB 1.417 43.419 42.059 -0.095 0.000 1.149 111 L HN -0.085 nan 8.230 nan 0.000 0.442 112 K N 1.755 122.158 120.400 0.005 0.000 2.477 112 K HA 0.877 5.195 4.320 -0.003 0.000 0.255 112 K C -1.455 175.173 176.600 0.047 0.000 0.952 112 K CA -0.739 55.569 56.287 0.036 0.000 0.826 112 K CB 2.815 35.334 32.500 0.033 0.000 1.331 112 K HN 0.706 nan 8.250 nan 0.000 0.437 113 A N 1.503 124.384 122.820 0.102 0.000 2.594 113 A HA 0.289 4.608 4.320 -0.003 0.000 0.296 113 A C -1.280 176.424 177.584 0.200 0.000 1.061 113 A CA -0.855 51.263 52.037 0.135 0.000 0.689 113 A CB 1.135 20.215 19.000 0.132 0.000 1.280 113 A HN 0.776 nan 8.150 nan 0.000 0.406 114 E N 0.956 121.264 120.200 0.179 0.000 2.373 114 E HA 0.541 4.889 4.350 -0.003 0.000 0.267 114 E C 0.002 176.766 176.600 0.274 0.000 1.032 114 E CA 0.009 56.514 56.400 0.175 0.000 0.889 114 E CB 1.305 31.079 29.700 0.123 0.000 0.984 114 E HN 1.200 nan 8.360 nan 0.000 0.425 115 A N 4.848 127.765 122.820 0.163 0.000 3.308 115 A HA 0.313 4.631 4.320 -0.003 0.000 0.275 115 A C -2.424 175.138 177.584 -0.036 0.000 0.950 115 A CA -1.387 50.678 52.037 0.047 0.000 0.987 115 A CB 0.248 19.157 19.000 -0.151 0.000 1.146 115 A HN 0.564 nan 8.150 nan 0.000 0.488 116 P HA 0.179 nan 4.420 nan 0.000 0.264 116 P C -0.240 177.054 177.300 -0.010 0.000 1.183 116 P CA 0.363 63.468 63.100 0.007 0.000 0.763 116 P CB 0.810 32.535 31.700 0.043 0.000 0.807 117 C N 3.646 122.934 119.300 -0.020 0.000 2.811 117 C HA 0.316 4.774 4.460 -0.003 0.000 0.352 117 C C -1.061 173.976 174.990 0.079 0.000 1.098 117 C CA -0.280 58.729 59.018 -0.016 0.000 1.295 117 C CB 1.350 29.008 27.740 -0.138 0.000 1.758 117 C HN 0.579 nan 8.230 nan 0.000 0.488 118 Q N 4.482 124.359 119.800 0.128 0.000 2.333 118 Q HA 0.636 4.974 4.340 -0.003 0.000 0.265 118 Q C -0.865 175.307 176.000 0.285 0.000 0.989 118 Q CA -0.213 55.703 55.803 0.189 0.000 0.842 118 Q CB 1.913 30.725 28.738 0.124 0.000 1.262 118 Q HN 0.743 nan 8.270 nan 0.000 0.451 119 F N -0.141 119.828 119.950 0.031 0.000 2.611 119 F HA 0.973 5.499 4.527 -0.002 0.000 0.324 119 F C -1.146 174.668 175.800 0.023 0.000 1.061 119 F CA -1.322 56.703 58.000 0.041 0.000 0.954 119 F CB 1.543 40.562 39.000 0.030 0.000 1.301 119 F HN 0.448 nan 8.300 nan 0.000 0.482 120 A N 2.580 125.308 122.820 -0.154 0.000 2.488 120 A HA 0.631 4.950 4.320 -0.003 0.000 0.295 120 A C -2.338 174.947 177.584 -0.499 0.000 1.045 120 A CA -0.598 51.184 52.037 -0.425 0.000 0.703 120 A CB 1.587 20.409 19.000 -0.297 0.000 1.271 120 A HN 0.996 nan 8.150 nan 0.000 0.400 121 L N 2.236 123.148 121.223 -0.518 0.000 2.296 121 L HA 0.729 5.067 4.340 -0.003 0.000 0.286 121 L C -1.600 175.026 176.870 -0.406 0.000 1.023 121 L CA -0.187 54.476 54.840 -0.294 0.000 0.812 121 L CB 0.581 42.596 42.059 -0.074 0.000 1.223 121 L HN 0.571 nan 8.230 nan 0.000 0.421 122 Y N 6.331 126.696 120.300 0.108 0.000 2.712 122 Y HA 0.489 5.038 4.550 -0.002 0.000 0.328 122 Y C -2.149 173.750 175.900 -0.002 0.000 0.995 122 Y CA -2.329 55.805 58.100 0.057 0.000 1.283 122 Y CB 0.551 39.024 38.460 0.021 0.000 1.092 122 Y HN 0.572 nan 8.280 nan 0.000 0.519 126 E N 0.519 120.702 120.200 -0.029 0.000 2.283 126 E HA 0.564 4.912 4.350 -0.003 0.000 0.258 126 E C -2.149 174.542 176.600 0.150 0.000 0.893 126 E CA -1.789 54.643 56.400 0.054 0.000 0.798 126 E CB 1.641 31.388 29.700 0.078 0.000 1.242 126 E HN 0.029 nan 8.360 nan 0.000 0.414 127 P HA -0.048 nan 4.420 nan 0.000 0.217 127 P C 0.291 177.711 177.300 0.200 0.000 1.150 127 P CA 0.833 64.038 63.100 0.174 0.000 0.832 127 P CB 0.336 32.091 31.700 0.091 0.000 0.787 128 D N -1.556 118.928 120.400 0.140 0.000 2.319 128 D HA -0.012 4.627 4.640 -0.003 0.000 0.230 128 D C 0.486 176.832 176.300 0.076 0.000 1.094 128 D CA -0.489 53.556 54.000 0.074 0.000 0.856 128 D CB -0.716 40.106 40.800 0.037 0.000 0.915 128 D HN 0.207 nan 8.370 nan 0.000 0.517 132 L N 1.233 122.438 121.223 -0.029 0.000 2.083 132 L HA 0.187 4.525 4.340 -0.003 0.000 0.209 132 L C 1.701 178.556 176.870 -0.025 0.000 1.083 132 L CA 0.711 55.544 54.840 -0.011 0.000 0.752 132 L CB -0.428 41.646 42.059 0.025 0.000 0.899 132 L HN 0.219 nan 8.230 nan 0.000 0.433 136 A N 1.201 124.009 122.820 -0.019 0.000 1.883 136 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 136 A C 2.168 179.789 177.584 0.060 0.000 1.186 136 A CA 1.925 53.991 52.037 0.048 0.000 0.624 136 A CB -0.770 18.279 19.000 0.082 0.000 0.822 136 A HN 0.170 nan 8.150 nan 0.000 0.444 137 V N 0.652 120.536 119.914 -0.049 0.000 2.332 137 V HA -0.269 3.850 4.120 -0.003 0.000 0.248 137 V C 2.207 178.142 176.094 -0.265 0.000 1.055 137 V CA 2.332 64.511 62.300 -0.203 0.000 1.038 137 V CB -0.820 30.770 31.823 -0.388 0.000 0.651 137 V HN 0.518 nan 8.190 nan 0.000 0.450 138 D N 0.006 120.295 120.400 -0.185 0.000 2.117 138 D HA -0.136 4.502 4.640 -0.003 0.000 0.197 138 D C 2.091 178.341 176.300 -0.083 0.000 0.987 138 D CA 1.416 55.328 54.000 -0.147 0.000 0.829 138 D CB -0.193 40.542 40.800 -0.108 0.000 0.961 138 D HN 0.414 nan 8.370 nan 0.000 0.460 139 I N 1.379 121.922 120.570 -0.044 0.000 2.163 139 I HA -0.300 3.868 4.170 -0.003 0.000 0.243 139 I C 2.565 178.681 176.117 -0.001 0.000 1.085 139 I CA 1.246 62.534 61.300 -0.021 0.000 1.347 139 I CB -0.330 37.662 38.000 -0.012 0.000 1.044 139 I HN -0.074 nan 8.210 nan 0.000 0.408 140 A N 0.624 123.468 122.820 0.039 0.000 1.940 140 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 140 A C 2.316 179.963 177.584 0.106 0.000 1.176 140 A CA 1.847 53.946 52.037 0.103 0.000 0.631 140 A CB -0.472 18.700 19.000 0.286 0.000 0.814 140 A HN 0.344 nan 8.150 nan 0.000 0.446 141 K N -0.486 119.926 120.400 0.021 0.000 2.001 141 K HA -0.013 4.305 4.320 -0.003 0.000 0.208 141 K C 2.335 178.943 176.600 0.015 0.000 1.048 141 K CA 1.133 57.428 56.287 0.013 0.000 0.932 141 K CB -0.362 32.073 32.500 -0.108 0.000 0.715 141 K HN 0.414 nan 8.250 nan 0.000 0.437 142 A N 1.408 124.222 122.820 -0.011 0.000 1.986 142 A HA -0.230 4.088 4.320 -0.003 0.000 0.220 142 A C 1.732 179.318 177.584 0.004 0.000 1.171 142 A CA 1.564 53.595 52.037 -0.009 0.000 0.640 142 A CB -0.360 18.628 19.000 -0.020 0.000 0.811 142 A HN 0.372 nan 8.150 nan 0.000 0.451 143 Q N -1.790 118.017 119.800 0.011 0.000 2.319 143 Q HA 0.276 4.615 4.340 -0.003 0.000 0.202 143 Q C 1.053 177.069 176.000 0.028 0.000 0.896 143 Q CA 0.393 56.203 55.803 0.013 0.000 0.942 143 Q CB 0.303 29.041 28.738 -0.001 0.000 1.083 143 Q HN 0.905 nan 8.270 nan 0.000 0.510 144 G N 2.025 110.851 108.800 0.043 0.000 2.153 144 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.252 144 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.252 144 G C 0.918 175.855 174.900 0.062 0.000 0.994 144 G CA 1.041 46.174 45.100 0.054 0.000 0.698 144 G HN 0.487 nan 8.290 nan 0.000 0.521 145 T N -2.944 111.653 114.554 0.071 0.000 3.057 145 T HA 0.401 4.749 4.350 -0.003 0.000 0.254 145 T C 0.998 175.753 174.700 0.092 0.000 1.094 145 T CA 0.350 62.480 62.100 0.051 0.000 1.088 145 T CB 0.212 69.078 68.868 -0.003 0.000 0.934 145 T HN 0.638 nan 8.240 nan 0.000 0.497 146 F N 2.126 122.082 119.950 0.011 0.000 2.543 146 F HA 0.388 4.913 4.527 -0.004 0.000 0.375 146 F C 0.967 176.782 175.800 0.025 0.000 1.075 146 F CA -0.585 57.436 58.000 0.036 0.000 1.225 146 F CB 0.971 39.994 39.000 0.038 0.000 1.099 146 F HN -0.186 nan 8.300 nan 0.000 0.561 147 V N 4.039 123.510 119.914 -0.738 0.000 2.743 147 V HA 0.124 4.242 4.120 -0.003 0.000 0.237 147 V C -0.220 175.422 176.094 -0.754 0.000 1.113 147 V CA 1.216 63.198 62.300 -0.530 0.000 1.141 147 V CB -0.033 31.609 31.823 -0.302 0.000 0.873 147 V HN 0.860 nan 8.190 nan 0.000 0.486 148 Q N -1.341 117.727 119.800 -1.221 0.000 2.900 148 Q HA 0.514 4.852 4.340 -0.003 0.000 0.297 148 Q C -0.718 175.028 176.000 -0.424 0.000 0.889 148 Q CA -0.441 54.962 55.803 -0.667 0.000 0.777 148 Q CB 1.190 29.780 28.738 -0.247 0.000 1.518 148 Q HN 0.195 nan 8.270 nan 0.000 0.430 149 G N 0.245 109.055 108.800 0.017 0.000 2.371 149 G HA2 0.658 4.616 3.960 -0.003 0.000 0.326 149 G HA3 0.658 4.616 3.960 -0.003 0.000 0.326 149 G C -0.415 174.443 174.900 -0.070 0.000 1.127 149 G CA -0.193 44.947 45.100 0.066 0.000 0.885 149 G HN 1.098 nan 8.290 nan 0.000 0.477 150 V N -0.915 118.942 119.914 -0.095 0.000 3.102 150 V HA 0.553 4.671 4.120 -0.003 0.000 0.312 150 V C -0.176 175.796 176.094 -0.203 0.000 1.135 150 V CA -1.518 60.695 62.300 -0.144 0.000 1.022 150 V CB 1.559 33.348 31.823 -0.057 0.000 1.056 150 V HN 0.741 nan 8.190 nan 0.000 0.436 151 H N 2.084 121.029 119.070 -0.207 0.000 3.187 151 H HA 0.119 4.673 4.556 -0.003 0.000 0.286 151 H C 0.105 175.182 175.328 -0.419 0.000 0.944 151 H CA 2.309 58.048 56.048 -0.515 0.000 1.429 151 H CB -0.412 28.963 29.762 -0.645 0.000 1.483 151 H HN 0.937 nan 8.280 nan 0.000 0.555 152 Y N -1.713 118.670 120.300 0.138 0.000 4.936 152 Y HA -0.290 4.258 4.550 -0.003 0.000 0.260 152 Y C 0.747 176.680 175.900 0.055 0.000 0.928 152 Y CA 0.496 58.665 58.100 0.116 0.000 1.869 152 Y CB -1.457 37.086 38.460 0.137 0.000 1.344 152 Y HN 0.790 nan 8.280 nan 0.000 0.521 153 A N -0.530 122.337 122.820 0.079 0.000 2.599 153 A HA 0.831 5.150 4.320 -0.003 0.000 0.290 153 A C -0.752 176.787 177.584 -0.075 0.000 1.101 153 A CA -0.161 51.866 52.037 -0.015 0.000 0.674 153 A CB 1.375 20.409 19.000 0.056 0.000 1.277 153 A HN 0.098 nan 8.150 nan 0.000 0.419 154 S N 0.298 115.903 115.700 -0.160 0.000 2.532 154 S HA 0.541 5.010 4.470 -0.003 0.000 0.301 154 S C -0.897 173.773 174.600 0.116 0.000 1.083 154 S CA -0.506 57.678 58.200 -0.027 0.000 1.025 154 S CB 1.405 64.580 63.200 -0.042 0.000 1.056 154 S HN 0.572 nan 8.310 nan 0.000 0.494 155 E N 2.320 122.519 120.200 -0.002 0.000 2.134 155 E HA 0.375 4.723 4.350 -0.003 0.000 0.278 155 E C -0.820 175.729 176.600 -0.085 0.000 0.959 155 E CA -0.275 56.102 56.400 -0.038 0.000 0.783 155 E CB 1.029 30.637 29.700 -0.153 0.000 1.095 155 E HN 0.439 nan 8.360 nan 0.000 0.399 156 L N 2.104 123.343 121.223 0.025 0.000 2.358 156 L HA 0.553 4.891 4.340 -0.003 0.000 0.268 156 L C 0.022 176.855 176.870 -0.063 0.000 1.032 156 L CA -0.732 54.086 54.840 -0.036 0.000 0.805 156 L CB 0.985 42.983 42.059 -0.101 0.000 1.253 156 L HN 0.412 nan 8.230 nan 0.000 0.452 157 D N -0.793 119.574 120.400 -0.054 0.000 2.717 157 D HA 0.730 5.368 4.640 -0.003 0.000 0.223 157 D C -0.727 175.562 176.300 -0.017 0.000 1.240 157 D CA 0.299 54.278 54.000 -0.035 0.000 0.801 157 D CB 2.499 43.281 40.800 -0.030 0.000 1.556 157 D HN 0.775 nan 8.370 nan 0.000 0.462 158 G N 1.440 110.240 108.800 0.000 0.000 2.341 158 G HA2 0.338 4.296 3.960 -0.003 0.000 0.293 158 G HA3 0.338 4.296 3.960 -0.003 0.000 0.293 158 G C -1.367 173.561 174.900 0.047 0.000 1.298 158 G CA -0.306 44.807 45.100 0.021 0.000 0.868 158 G HN 0.634 nan 8.290 nan 0.000 0.540 159 D N -0.124 120.319 120.400 0.070 0.000 2.357 159 D HA 0.538 5.176 4.640 -0.003 0.000 0.242 159 D C 1.745 178.131 176.300 0.143 0.000 1.153 159 D CA 0.889 54.956 54.000 0.111 0.000 0.918 159 D CB 1.318 42.179 40.800 0.103 0.000 1.181 159 D HN 1.004 nan 8.370 nan 0.000 0.435 160 A N 2.374 125.323 122.820 0.214 0.000 1.940 160 A HA -0.338 3.981 4.320 -0.003 0.000 0.221 160 A C 2.171 179.918 177.584 0.272 0.000 1.190 160 A CA 2.156 54.371 52.037 0.298 0.000 0.647 160 A CB -1.301 17.939 19.000 0.400 0.000 0.821 160 A HN 0.884 nan 8.150 nan 0.000 0.457 161 H N 0.262 119.403 119.070 0.118 0.000 2.319 161 H HA -0.139 4.417 4.556 0.000 0.000 0.299 161 H C 1.366 176.730 175.328 0.060 0.000 1.092 161 H CA 2.038 58.130 56.048 0.074 0.000 1.302 161 H CB -0.167 29.616 29.762 0.034 0.000 1.373 161 H HN 0.549 nan 8.280 nan 0.000 0.497 162 D N -0.045 120.485 120.400 0.216 0.000 2.162 162 D HA -0.072 4.566 4.640 -0.003 0.000 0.205 162 D C 2.479 178.772 176.300 -0.012 0.000 0.964 162 D CA 0.703 54.775 54.000 0.121 0.000 0.847 162 D CB 0.015 40.884 40.800 0.115 0.000 0.988 162 D HN 0.232 nan 8.370 nan 0.000 0.480 163 V N 1.136 121.028 119.914 -0.035 0.000 2.261 163 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 163 V C 2.261 178.194 176.094 -0.268 0.000 1.047 163 V CA 1.509 63.701 62.300 -0.180 0.000 1.015 163 V CB -0.671 31.014 31.823 -0.229 0.000 0.642 163 V HN 0.050 nan 8.190 nan 0.000 0.446 164 F N 0.276 120.114 119.950 -0.186 0.000 2.234 164 F HA -0.173 4.351 4.527 -0.004 0.000 0.299 164 F C 2.816 178.477 175.800 -0.233 0.000 1.087 164 F CA 1.691 59.581 58.000 -0.182 0.000 1.340 164 F CB -0.522 38.395 39.000 -0.139 0.000 1.031 164 F HN 0.122 nan 8.300 nan 0.000 0.500 165 S N -0.526 115.116 115.700 -0.095 0.000 2.359 165 S HA -0.213 4.255 4.470 -0.003 0.000 0.224 165 S C 2.154 176.637 174.600 -0.194 0.000 1.035 165 S CA 2.203 60.291 58.200 -0.186 0.000 1.018 165 S CB -0.604 62.485 63.200 -0.186 0.000 0.876 165 S HN 0.374 nan 8.310 nan 0.000 0.448 166 T N 3.141 117.585 114.554 -0.184 0.000 2.652 166 T HA -0.032 4.316 4.350 -0.003 0.000 0.267 166 T C 1.782 176.313 174.700 -0.282 0.000 1.039 166 T CA 1.717 63.693 62.100 -0.207 0.000 1.153 166 T CB -0.607 68.132 68.868 -0.214 0.000 0.863 166 T HN 0.365 nan 8.240 nan 0.000 0.428 167 L N 0.683 121.684 121.223 -0.370 0.000 2.013 167 L HA -0.176 4.163 4.340 -0.003 0.000 0.212 167 L C 2.799 179.446 176.870 -0.372 0.000 1.073 167 L CA 1.681 56.299 54.840 -0.370 0.000 0.753 167 L CB -0.551 41.305 42.059 -0.339 0.000 0.890 167 L HN 0.350 nan 8.230 nan 0.000 0.432 168 E N 0.024 119.844 120.200 -0.635 0.000 2.107 168 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 168 E C 2.255 178.567 176.600 -0.479 0.000 0.982 168 E CA 0.914 56.648 56.400 -1.110 0.000 0.809 168 E CB 0.053 29.006 29.700 -1.246 0.000 0.756 168 E HN 0.451 nan 8.360 nan 0.000 0.459 169 A N 0.713 123.345 122.820 -0.313 0.000 1.865 169 A HA -0.190 4.129 4.320 -0.003 0.000 0.217 169 A C 2.421 179.941 177.584 -0.106 0.000 1.191 169 A CA 1.750 53.682 52.037 -0.175 0.000 0.623 169 A CB -0.966 17.950 19.000 -0.139 0.000 0.826 169 A HN 0.212 nan 8.150 nan 0.000 0.444 170 V N -1.331 118.538 119.914 -0.075 0.000 2.282 170 V HA -0.282 3.836 4.120 -0.003 0.000 0.249 170 V C 2.306 178.432 176.094 0.055 0.000 1.057 170 V CA 2.371 64.688 62.300 0.028 0.000 1.032 170 V CB -0.965 30.944 31.823 0.143 0.000 0.645 170 V HN 0.600 nan 8.190 nan 0.000 0.447 171 F N 0.779 120.655 119.950 -0.124 0.000 2.102 171 F HA -0.074 4.451 4.527 -0.003 0.000 0.298 171 F C 1.830 177.583 175.800 -0.078 0.000 1.105 171 F CA 1.172 59.124 58.000 -0.080 0.000 1.239 171 F CB -0.173 38.745 39.000 -0.136 0.000 0.991 171 F HN -0.002 nan 8.300 nan 0.000 0.474 175 E N 0.501 120.564 120.200 -0.228 0.000 2.267 175 E HA -0.245 4.103 4.350 -0.003 0.000 0.197 175 E C 1.348 177.886 176.600 -0.104 0.000 0.998 175 E CA 1.526 57.797 56.400 -0.214 0.000 0.830 175 E CB -0.031 29.456 29.700 -0.355 0.000 0.751 175 E HN 0.666 nan 8.360 nan 0.000 0.491 176 Q N -0.300 119.450 119.800 -0.084 0.000 2.212 176 Q HA -0.065 4.273 4.340 -0.003 0.000 0.199 176 Q C 1.976 177.956 176.000 -0.033 0.000 0.950 176 Q CA 0.877 56.650 55.803 -0.049 0.000 0.863 176 Q CB 0.022 28.734 28.738 -0.044 0.000 0.944 176 Q HN 0.507 nan 8.270 nan 0.000 0.465 177 Q N 0.192 119.972 119.800 -0.033 0.000 2.297 177 Q HA 0.054 4.393 4.340 -0.003 0.000 0.203 177 Q C 0.934 176.931 176.000 -0.006 0.000 0.931 177 Q CA 0.925 56.719 55.803 -0.016 0.000 0.885 177 Q CB 0.749 29.479 28.738 -0.014 0.000 0.991 177 Q HN 0.221 nan 8.270 nan 0.000 0.498 178 T N -2.297 112.251 114.554 -0.010 0.000 2.883 178 T HA 0.282 4.630 4.350 -0.003 0.000 0.296 178 T C -0.018 174.687 174.700 0.009 0.000 1.117 178 T CA -0.637 61.467 62.100 0.007 0.000 1.006 178 T CB 1.874 70.755 68.868 0.022 0.000 1.191 178 T HN -0.073 nan 8.240 nan 0.000 0.508 179 N N -0.295 118.427 118.700 0.037 0.000 2.220 179 N HA 0.050 4.788 4.740 -0.003 0.000 0.182 179 N C -0.123 175.460 175.510 0.121 0.000 1.023 179 N CA 0.688 53.772 53.050 0.057 0.000 0.856 179 N CB 0.066 38.586 38.487 0.054 0.000 0.997 179 N HN 0.666 nan 8.380 nan 0.000 0.429 180 H N 0.347 119.423 119.070 0.010 0.000 2.638 180 H HA 0.421 4.975 4.556 -0.003 0.000 0.317 180 H C -0.992 174.361 175.328 0.041 0.000 1.006 180 H CA -1.210 54.857 56.048 0.033 0.000 1.222 180 H CB -0.005 29.780 29.762 0.038 0.000 1.419 180 H HN 0.138 nan 8.280 nan 0.000 0.489 181 I N 2.247 122.823 120.570 0.010 0.000 2.646 181 I HA 0.719 4.887 4.170 -0.003 0.000 0.299 181 I C -0.305 175.835 176.117 0.038 0.000 1.036 181 I CA -0.872 60.390 61.300 -0.063 0.000 1.074 181 I CB 2.415 40.365 38.000 -0.083 0.000 1.258 181 I HN 0.566 nan 8.210 nan 0.000 0.430 185 V N -0.868 119.235 119.914 0.315 0.000 2.971 185 V HA 0.855 4.973 4.120 -0.003 0.000 0.309 185 V C -0.968 175.249 176.094 0.205 0.000 1.130 185 V CA -0.918 61.541 62.300 0.265 0.000 0.964 185 V CB 1.882 33.847 31.823 0.236 0.000 1.029 185 V HN 1.267 nan 8.190 nan 0.000 0.427 186 N N 2.639 121.433 118.700 0.156 0.000 2.577 186 N HA 0.675 5.413 4.740 -0.003 0.000 0.275 186 N C -1.778 173.791 175.510 0.099 0.000 1.091 186 N CA -0.567 52.573 53.050 0.149 0.000 0.843 186 N CB 1.253 39.830 38.487 0.150 0.000 1.295 186 N HN 0.758 nan 8.380 nan 0.000 0.530 187 L N 1.752 123.030 121.223 0.093 0.000 2.313 187 L HA 0.484 4.822 4.340 -0.003 0.000 0.283 187 L C 0.029 177.028 176.870 0.215 0.000 1.013 187 L CA -0.507 54.348 54.840 0.025 0.000 0.816 187 L CB 1.907 43.806 42.059 -0.266 0.000 1.236 187 L HN 0.324 nan 8.230 nan 0.000 0.419 188 S N 1.995 117.830 115.700 0.225 0.000 2.498 188 S HA 0.860 5.329 4.470 -0.003 0.000 0.317 188 S C -0.518 174.300 174.600 0.363 0.000 1.090 188 S CA -0.440 57.941 58.200 0.301 0.000 1.089 188 S CB 0.995 64.354 63.200 0.266 0.000 0.997 188 S HN 0.682 nan 8.310 nan 0.000 0.470 189 A N 4.114 127.155 122.820 0.368 0.000 2.340 189 A HA 0.704 5.022 4.320 -0.003 0.000 0.331 189 A C 0.365 178.124 177.584 0.292 0.000 1.140 189 A CA -0.728 51.475 52.037 0.277 0.000 0.801 189 A CB 0.342 19.378 19.000 0.060 0.000 1.234 189 A HN 0.978 nan 8.150 nan 0.000 0.469 190 N N 0.138 118.948 118.700 0.182 0.000 2.725 190 N HA -0.153 4.585 4.740 -0.003 0.000 0.249 190 N C 0.241 175.793 175.510 0.070 0.000 1.103 190 N CA 1.288 54.414 53.050 0.127 0.000 0.707 190 N CB -1.632 36.921 38.487 0.110 0.000 1.043 190 N HN 0.948 nan 8.380 nan 0.000 0.553 191 S N 1.028 116.706 115.700 -0.036 0.000 2.549 191 S HA 0.248 4.716 4.470 -0.003 0.000 0.286 191 S C -0.789 173.689 174.600 -0.204 0.000 1.314 191 S CA -0.726 57.230 58.200 -0.406 0.000 1.062 191 S CB 1.187 64.202 63.200 -0.308 0.000 0.865 191 S HN 0.102 nan 8.310 nan 0.000 0.498 192 P HA 0.126 nan 4.420 nan 0.000 0.249 192 P C 0.793 178.051 177.300 -0.071 0.000 1.229 192 P CA 0.113 63.156 63.100 -0.095 0.000 0.788 192 P CB -0.065 31.591 31.700 -0.073 0.000 1.072 193 S N -1.262 114.384 115.700 -0.089 0.000 2.436 193 S HA -0.021 4.447 4.470 -0.003 0.000 0.228 193 S C 1.364 175.943 174.600 -0.035 0.000 1.014 193 S CA 0.012 58.180 58.200 -0.054 0.000 0.950 193 S CB -0.647 62.521 63.200 -0.054 0.000 0.784 193 S HN 0.084 nan 8.310 nan 0.000 0.504 194 R N 0.000 120.478 120.500 -0.037 0.000 2.786 194 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 194 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 194 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 194 R HN 0.000 nan 8.270 nan 0.000 0.535