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 3cr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IEVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI LTMTADDVVC TKVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 1 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 2 N N -1.660 117.056 118.700 0.027 0.000 3.039 2 N HA 0.494 5.424 4.740 0.316 0.000 0.257 2 N C -0.744 174.858 175.510 0.152 0.000 1.497 2 N CA -0.900 52.219 53.050 0.115 0.000 0.861 2 N CB 0.473 39.055 38.487 0.158 0.000 1.479 2 N HN 0.095 nan 8.380 nan 0.000 0.547 3 F N -0.152 119.994 119.950 0.326 0.000 2.776 3 F HA 0.374 5.088 4.527 0.312 0.000 0.300 3 F C 0.637 176.751 175.800 0.524 0.000 1.116 3 F CA -0.230 58.029 58.000 0.433 0.000 1.375 3 F CB 0.240 39.513 39.000 0.455 0.000 1.109 3 F HN 0.305 nan 8.300 nan 0.000 0.585 4 S N 0.386 116.370 115.700 0.474 0.000 2.562 4 S HA 0.540 5.200 4.470 0.316 0.000 0.281 4 S C 0.534 175.283 174.600 0.249 0.000 1.333 4 S CA 0.331 58.732 58.200 0.335 0.000 1.052 4 S CB 0.601 63.894 63.200 0.155 0.000 0.884 4 S HN 0.501 nan 8.310 nan 0.000 0.506 5 G N 2.314 111.206 108.800 0.154 0.000 2.321 5 G HA2 0.241 4.391 3.960 0.316 0.000 0.298 5 G HA3 0.241 4.391 3.960 0.316 0.000 0.298 5 G C -1.958 172.853 174.900 -0.149 0.000 1.385 5 G CA -1.102 43.861 45.100 -0.228 0.000 0.856 5 G HN 0.501 nan 8.290 nan 0.000 0.584 6 N N 0.164 118.714 118.700 -0.250 0.000 2.485 6 N HA 0.522 5.452 4.740 0.316 0.000 0.243 6 N C -1.164 174.261 175.510 -0.142 0.000 0.987 6 N CA -0.129 52.873 53.050 -0.080 0.000 0.940 6 N CB 0.632 39.095 38.487 -0.039 0.000 1.122 6 N HN 0.474 nan 8.380 nan 0.000 0.509 7 W N 1.887 123.203 121.300 0.028 0.000 2.390 7 W HA 0.405 5.257 4.660 0.321 0.000 0.312 7 W C 0.650 177.302 176.519 0.222 0.000 1.123 7 W CA -0.790 56.608 57.345 0.088 0.000 1.202 7 W CB 0.981 30.417 29.460 -0.040 0.000 1.251 7 W HN 0.158 nan 8.180 nan 0.000 0.511 8 K N 4.482 125.163 120.400 0.469 0.000 2.206 8 K HA 0.484 4.994 4.320 0.316 0.000 0.264 8 K C -0.615 176.147 176.600 0.270 0.000 0.967 8 K CA -0.748 55.731 56.287 0.320 0.000 0.844 8 K CB 1.237 33.826 32.500 0.148 0.000 1.099 8 K HN 0.654 nan 8.250 nan 0.000 0.441 9 I N 6.210 126.810 120.570 0.049 0.000 2.588 9 I HA 0.031 4.390 4.170 0.316 0.000 0.283 9 I C 0.813 176.796 176.117 -0.222 0.000 1.119 9 I CA 0.090 61.129 61.300 -0.434 0.000 1.419 9 I CB 0.628 38.358 38.000 -0.451 0.000 1.394 9 I HN 0.816 nan 8.210 nan 0.000 0.562 10 I N 3.767 124.186 120.570 -0.251 0.000 4.456 10 I HA 0.406 4.766 4.170 0.316 0.000 0.329 10 I C 0.030 176.076 176.117 -0.118 0.000 1.313 10 I CA -0.223 61.005 61.300 -0.120 0.000 1.205 10 I CB 0.232 38.203 38.000 -0.048 0.000 1.179 10 I HN 0.347 nan 8.210 nan 0.000 0.419 11 R N 1.119 121.519 120.500 -0.168 0.000 2.668 11 R HA 0.652 5.181 4.340 0.316 0.000 0.272 11 R C -1.386 174.832 176.300 -0.137 0.000 1.019 11 R CA -0.498 55.534 56.100 -0.113 0.000 0.894 11 R CB 2.040 32.300 30.300 -0.067 0.000 1.228 11 R HN 0.124 nan 8.270 nan 0.000 0.460 12 S N 1.275 116.927 115.700 -0.080 0.000 2.649 12 S HA 0.378 5.037 4.470 0.316 0.000 0.274 12 S C -1.501 173.100 174.600 0.002 0.000 1.176 12 S CA -0.593 57.575 58.200 -0.053 0.000 0.988 12 S CB 0.899 64.050 63.200 -0.082 0.000 1.071 12 S HN 0.421 nan 8.310 nan 0.000 0.478 13 E N 3.279 123.499 120.200 0.032 0.000 2.224 13 E HA 0.379 4.919 4.350 0.316 0.000 0.265 13 E C -0.505 176.141 176.600 0.076 0.000 0.878 13 E CA -0.719 55.708 56.400 0.046 0.000 0.759 13 E CB 1.380 31.098 29.700 0.031 0.000 1.164 13 E HN 0.769 nan 8.360 nan 0.000 0.414 14 N N 1.348 120.096 118.700 0.079 0.000 2.882 14 N HA -0.217 4.712 4.740 0.316 0.000 0.249 14 N C 0.443 176.012 175.510 0.099 0.000 1.079 14 N CA 0.601 53.693 53.050 0.069 0.000 0.800 14 N CB -1.827 36.685 38.487 0.041 0.000 1.124 14 N HN 0.529 nan 8.380 nan 0.000 0.557 15 F N 1.564 121.515 119.950 0.002 0.000 2.102 15 F HA -0.117 4.411 4.527 0.001 0.000 0.298 15 F C 2.380 178.182 175.800 0.003 0.000 1.105 15 F CA 2.361 60.363 58.000 0.004 0.000 1.239 15 F CB -0.077 38.925 39.000 0.002 0.000 0.991 15 F HN 0.258 nan 8.300 nan 0.000 0.474 16 E N -0.154 120.063 120.200 0.029 0.000 2.110 16 E HA -0.249 4.291 4.350 0.316 0.000 0.193 16 E C 1.892 178.413 176.600 -0.132 0.000 0.988 16 E CA 1.493 57.839 56.400 -0.089 0.000 0.804 16 E CB -0.062 29.658 29.700 0.032 0.000 0.745 16 E HN 0.452 nan 8.360 nan 0.000 0.458 17 E N 0.707 120.863 120.200 -0.073 0.000 2.153 17 E HA -0.149 4.391 4.350 0.316 0.000 0.194 17 E C 1.967 178.507 176.600 -0.101 0.000 0.988 17 E CA 0.527 56.888 56.400 -0.066 0.000 0.811 17 E CB -0.152 29.530 29.700 -0.029 0.000 0.746 17 E HN 0.290 nan 8.360 nan 0.000 0.466 18 L N 0.030 121.161 121.223 -0.154 0.000 2.012 18 L HA -0.225 4.305 4.340 0.316 0.000 0.210 18 L C 2.128 178.883 176.870 -0.191 0.000 1.073 18 L CA 1.385 56.122 54.840 -0.171 0.000 0.748 18 L CB -0.325 41.586 42.059 -0.246 0.000 0.891 18 L HN 0.253 nan 8.230 nan 0.000 0.431 19 L N -0.513 120.543 121.223 -0.279 0.000 2.056 19 L HA -0.250 4.280 4.340 0.316 0.000 0.207 19 L C 2.621 179.416 176.870 -0.125 0.000 1.078 19 L CA 1.246 55.956 54.840 -0.216 0.000 0.749 19 L CB -0.494 41.408 42.059 -0.261 0.000 0.901 19 L HN 0.256 nan 8.230 nan 0.000 0.433 20 K N -0.031 120.303 120.400 -0.110 0.000 2.097 20 K HA -0.155 4.355 4.320 0.316 0.000 0.205 20 K C 2.039 178.605 176.600 -0.056 0.000 1.050 20 K CA 1.064 57.311 56.287 -0.068 0.000 0.938 20 K CB 0.019 32.487 32.500 -0.053 0.000 0.718 20 K HN 0.098 nan 8.250 nan 0.000 0.442 21 V N 1.271 121.149 119.914 -0.060 0.000 2.809 21 V HA -0.088 4.222 4.120 0.316 0.000 0.256 21 V C 1.617 177.684 176.094 -0.045 0.000 1.080 21 V CA 1.156 63.429 62.300 -0.046 0.000 1.102 21 V CB -0.133 31.665 31.823 -0.042 0.000 0.705 21 V HN 0.309 nan 8.190 nan 0.000 0.475 22 L N 0.285 121.474 121.223 -0.056 0.000 2.599 22 L HA 0.315 4.845 4.340 0.316 0.000 0.230 22 L C 1.745 178.590 176.870 -0.042 0.000 1.141 22 L CA 0.894 55.704 54.840 -0.049 0.000 0.877 22 L CB -0.343 41.681 42.059 -0.058 0.000 1.009 22 L HN 0.516 nan 8.230 nan 0.000 0.447 23 G N -0.320 108.455 108.800 -0.041 0.000 2.175 23 G HA2 -0.240 3.909 3.960 0.316 0.000 0.244 23 G HA3 -0.240 3.909 3.960 0.316 0.000 0.244 23 G C 0.258 175.138 174.900 -0.032 0.000 0.982 23 G CA -0.050 45.030 45.100 -0.033 0.000 0.641 23 G HN 0.073 nan 8.290 nan 0.000 0.527 24 V N 3.160 123.049 119.914 -0.042 0.000 2.529 24 V HA 0.240 4.550 4.120 0.316 0.000 0.292 24 V C 1.281 177.356 176.094 -0.030 0.000 1.028 24 V CA -0.045 62.232 62.300 -0.038 0.000 1.074 24 V CB 0.496 32.288 31.823 -0.052 0.000 0.958 24 V HN 0.670 nan 8.190 nan 0.000 0.481 25 N N 3.945 122.633 118.700 -0.020 0.000 2.354 25 N HA 0.116 5.046 4.740 0.316 0.000 0.246 25 N C 0.998 176.501 175.510 -0.012 0.000 1.285 25 N CA -0.591 52.450 53.050 -0.014 0.000 0.925 25 N CB 1.514 39.995 38.487 -0.010 0.000 1.174 25 N HN 0.331 nan 8.380 nan 0.000 0.478 26 V N 0.698 120.607 119.914 -0.007 0.000 2.427 26 V HA -0.200 4.110 4.120 0.316 0.000 0.248 26 V C 2.341 178.437 176.094 0.002 0.000 1.051 26 V CA 1.379 63.677 62.300 -0.003 0.000 1.048 26 V CB -0.707 31.115 31.823 -0.001 0.000 0.666 26 V HN 0.757 nan 8.190 nan 0.000 0.456 27 M N -0.654 118.948 119.600 0.003 0.000 2.132 27 M HA -0.106 4.564 4.480 0.316 0.000 0.263 27 M C 2.019 178.325 176.300 0.010 0.000 1.065 27 M CA 2.050 57.354 55.300 0.007 0.000 1.122 27 M CB -0.648 31.956 32.600 0.006 0.000 1.365 27 M HN 0.377 nan 8.290 nan 0.000 0.411 28 L N -0.384 120.842 121.223 0.005 0.000 2.093 28 L HA -0.173 4.356 4.340 0.316 0.000 0.208 28 L C 2.632 179.510 176.870 0.012 0.000 1.085 28 L CA 0.904 55.749 54.840 0.008 0.000 0.755 28 L CB -0.616 41.443 42.059 0.000 0.000 0.904 28 L HN 0.303 nan 8.230 nan 0.000 0.435 29 R N 0.330 120.832 120.500 0.003 0.000 2.081 29 R HA -0.159 4.371 4.340 0.316 0.000 0.235 29 R C 2.283 178.607 176.300 0.040 0.000 1.131 29 R CA 1.208 57.312 56.100 0.007 0.000 0.960 29 R CB -0.260 30.033 30.300 -0.012 0.000 0.856 29 R HN 0.351 nan 8.270 nan 0.000 0.436 30 K N 0.560 120.979 120.400 0.032 0.000 2.063 30 K HA -0.117 4.392 4.320 0.316 0.000 0.208 30 K C 2.103 178.732 176.600 0.049 0.000 1.048 30 K CA 1.297 57.607 56.287 0.040 0.000 0.928 30 K CB -0.147 32.369 32.500 0.027 0.000 0.713 30 K HN 0.166 nan 8.250 nan 0.000 0.442 31 I N 1.125 121.720 120.570 0.042 0.000 2.202 31 I HA -0.243 4.117 4.170 0.316 0.000 0.242 31 I C 2.276 178.433 176.117 0.068 0.000 1.091 31 I CA 1.095 62.422 61.300 0.044 0.000 1.368 31 I CB -0.149 37.870 38.000 0.033 0.000 1.058 31 I HN 0.141 nan 8.210 nan 0.000 0.410 32 E N 0.494 120.748 120.200 0.091 0.000 2.072 32 E HA -0.137 4.403 4.350 0.316 0.000 0.191 32 E C 2.448 179.195 176.600 0.244 0.000 0.985 32 E CA 1.047 57.542 56.400 0.159 0.000 0.801 32 E CB -0.450 29.352 29.700 0.169 0.000 0.750 32 E HN 0.303 nan 8.360 nan 0.000 0.452 33 V N 1.734 121.795 119.914 0.245 0.000 2.343 33 V HA -0.248 4.062 4.120 0.316 0.000 0.247 33 V C 2.434 178.580 176.094 0.086 0.000 1.051 33 V CA 1.834 64.275 62.300 0.237 0.000 1.036 33 V CB -0.858 31.080 31.823 0.192 0.000 0.654 33 V HN 0.249 nan 8.190 nan 0.000 0.451 34 A N -0.427 122.432 122.820 0.066 0.000 1.972 34 A HA -0.009 4.501 4.320 0.316 0.000 0.219 34 A C 2.255 179.848 177.584 0.016 0.000 1.169 34 A CA 1.986 54.042 52.037 0.031 0.000 0.635 34 A CB -0.446 18.572 19.000 0.030 0.000 0.810 34 A HN 0.586 nan 8.150 nan 0.000 0.446 35 A N -2.034 120.802 122.820 0.027 0.000 2.115 35 A HA 0.599 5.109 4.320 0.316 0.000 0.211 35 A C 1.638 179.208 177.584 -0.024 0.000 1.169 35 A CA 1.274 53.317 52.037 0.011 0.000 0.787 35 A CB -0.021 18.997 19.000 0.030 0.000 0.858 35 A HN 1.231 nan 8.150 nan 0.000 0.474 36 A N -0.629 122.154 122.820 -0.063 0.000 2.716 36 A HA 0.351 4.861 4.320 0.316 0.000 0.252 36 A C 1.589 178.856 177.584 -0.527 0.000 1.144 36 A CA 0.943 52.871 52.037 -0.182 0.000 0.995 36 A CB -0.648 18.316 19.000 -0.060 0.000 1.252 36 A HN 0.677 nan 8.150 nan 0.000 0.593 37 S N 0.363 115.776 115.700 -0.479 0.000 2.406 37 S HA 0.038 4.698 4.470 0.316 0.000 0.228 37 S C 0.820 175.116 174.600 -0.507 0.000 1.020 37 S CA 1.007 58.735 58.200 -0.786 0.000 0.965 37 S CB -0.232 62.823 63.200 -0.242 0.000 0.798 37 S HN 0.399 nan 8.310 nan 0.000 0.488 38 K N 2.500 122.735 120.400 -0.274 0.000 2.954 38 K HA 0.370 4.880 4.320 0.316 0.000 0.171 38 K C -3.020 173.528 176.600 -0.086 0.000 1.079 38 K CA -1.518 54.669 56.287 -0.167 0.000 0.908 38 K CB 1.646 34.077 32.500 -0.115 0.000 1.142 38 K HN 0.346 nan 8.250 nan 0.000 0.613 39 P HA 0.208 nan 4.420 nan 0.000 0.281 39 P C -0.439 176.953 177.300 0.153 0.000 1.249 39 P CA -0.475 62.630 63.100 0.008 0.000 0.810 39 P CB 1.247 32.924 31.700 -0.037 0.000 1.008 40 A N 2.031 124.928 122.820 0.128 0.000 2.386 40 A HA 0.419 4.929 4.320 0.316 0.000 0.248 40 A C -0.199 177.433 177.584 0.081 0.000 1.082 40 A CA -0.222 51.930 52.037 0.190 0.000 0.789 40 A CB 0.036 19.106 19.000 0.118 0.000 1.025 40 A HN 0.377 nan 8.150 nan 0.000 0.490 41 V N 2.048 121.973 119.914 0.018 0.000 2.443 41 V HA 0.353 4.663 4.120 0.316 0.000 0.293 41 V C -0.100 176.032 176.094 0.062 0.000 1.021 41 V CA -0.456 61.764 62.300 -0.134 0.000 0.848 41 V CB 1.359 32.853 31.823 -0.547 0.000 0.998 41 V HN 1.000 nan 8.190 nan 0.000 0.424 42 E N 5.109 125.330 120.200 0.035 0.000 2.151 42 E HA 0.655 5.194 4.350 0.316 0.000 0.275 42 E C -1.367 175.289 176.600 0.094 0.000 0.936 42 E CA -0.537 55.934 56.400 0.119 0.000 0.777 42 E CB 1.397 31.153 29.700 0.093 0.000 1.108 42 E HN 0.647 nan 8.360 nan 0.000 0.401 43 I N 4.197 124.912 120.570 0.243 0.000 2.465 43 I HA 0.312 4.672 4.170 0.316 0.000 0.291 43 I C -0.422 175.849 176.117 0.257 0.000 1.014 43 I CA -0.835 60.607 61.300 0.237 0.000 1.093 43 I CB 1.939 40.149 38.000 0.351 0.000 1.267 43 I HN 0.362 nan 8.210 nan 0.000 0.431 44 K N 6.493 127.035 120.400 0.237 0.000 2.449 44 K HA 0.339 4.849 4.320 0.316 0.000 0.257 44 K C -0.890 175.702 176.600 -0.012 0.000 0.989 44 K CA -0.508 55.866 56.287 0.145 0.000 0.916 44 K CB 1.200 33.794 32.500 0.157 0.000 1.136 44 K HN 0.583 nan 8.250 nan 0.000 0.439 45 Q N 3.558 123.303 119.800 -0.092 0.000 2.271 45 Q HA 0.190 4.720 4.340 0.316 0.000 0.258 45 Q C -1.145 174.689 176.000 -0.276 0.000 0.936 45 Q CA -0.438 55.103 55.803 -0.437 0.000 0.909 45 Q CB 1.326 29.859 28.738 -0.341 0.000 1.253 45 Q HN 0.588 nan 8.270 nan 0.000 0.440 46 E N 3.492 123.485 120.200 -0.344 0.000 2.593 46 E HA 0.302 4.842 4.350 0.316 0.000 0.232 46 E C 0.127 176.631 176.600 -0.159 0.000 1.026 46 E CA -0.053 56.239 56.400 -0.180 0.000 0.772 46 E CB 1.149 30.773 29.700 -0.126 0.000 1.310 46 E HN 1.043 nan 8.360 nan 0.000 0.413 47 G N 3.383 112.124 108.800 -0.098 0.000 2.574 47 G HA2 -0.376 3.773 3.960 0.316 0.000 0.301 47 G HA3 -0.376 3.773 3.960 0.316 0.000 0.301 47 G C 0.531 175.456 174.900 0.041 0.000 1.166 47 G CA 0.466 45.566 45.100 -0.000 0.000 0.971 47 G HN 0.528 nan 8.290 nan 0.000 0.542 48 D N 1.542 122.018 120.400 0.127 0.000 2.340 48 D HA 0.262 5.092 4.640 0.316 0.000 0.220 48 D C 1.039 177.406 176.300 0.112 0.000 1.039 48 D CA 1.038 55.208 54.000 0.283 0.000 0.866 48 D CB 0.078 41.070 40.800 0.320 0.000 0.913 48 D HN 0.350 nan 8.370 nan 0.000 0.523 49 T N 0.522 114.990 114.554 -0.144 0.000 2.799 49 T HA 0.422 4.962 4.350 0.316 0.000 0.286 49 T C -0.264 174.121 174.700 -0.526 0.000 0.973 49 T CA -0.264 61.709 62.100 -0.213 0.000 1.035 49 T CB 0.786 69.568 68.868 -0.143 0.000 0.932 49 T HN -0.203 nan 8.240 nan 0.000 0.469 50 F N 1.976 121.595 119.950 -0.551 0.000 2.551 50 F HA 0.499 5.218 4.527 0.320 0.000 0.316 50 F C -0.542 174.987 175.800 -0.452 0.000 1.089 50 F CA -1.276 56.349 58.000 -0.626 0.000 0.915 50 F CB 1.612 39.870 39.000 -1.237 0.000 1.186 50 F HN 0.522 nan 8.300 nan 0.000 0.456 51 Y N 4.304 124.506 120.300 -0.164 0.000 2.364 51 Y HA 0.789 5.531 4.550 0.321 0.000 0.340 51 Y C -1.356 174.539 175.900 -0.009 0.000 0.975 51 Y CA -1.336 56.709 58.100 -0.091 0.000 1.089 51 Y CB 0.988 39.409 38.460 -0.065 0.000 1.192 51 Y HN 0.459 nan 8.280 nan 0.000 0.454 52 I N 6.776 127.012 120.570 -0.556 0.000 2.499 52 I HA 0.399 4.759 4.170 0.316 0.000 0.288 52 I C -1.141 174.576 176.117 -0.667 0.000 1.048 52 I CA -1.026 59.984 61.300 -0.484 0.000 1.062 52 I CB 2.166 40.027 38.000 -0.231 0.000 1.238 52 I HN 0.539 nan 8.210 nan 0.000 0.426 53 K N 4.921 124.987 120.400 -0.557 0.000 2.376 53 K HA 0.574 5.084 4.320 0.316 0.000 0.257 53 K C -0.726 175.762 176.600 -0.187 0.000 0.939 53 K CA -0.359 55.720 56.287 -0.347 0.000 0.809 53 K CB 1.717 34.067 32.500 -0.250 0.000 1.121 53 K HN 0.736 nan 8.250 nan 0.000 0.425 54 T N 0.199 114.664 114.554 -0.148 0.000 2.824 54 T HA 0.599 5.139 4.350 0.316 0.000 0.280 54 T C -0.402 174.266 174.700 -0.053 0.000 0.995 54 T CA -0.734 61.303 62.100 -0.105 0.000 1.009 54 T CB 1.349 70.143 68.868 -0.123 0.000 0.955 54 T HN 0.535 nan 8.240 nan 0.000 0.452 55 S N 1.192 116.876 115.700 -0.025 0.000 2.541 55 S HA 0.829 5.489 4.470 0.316 0.000 0.271 55 S C -0.354 174.245 174.600 -0.002 0.000 1.133 55 S CA -0.715 57.480 58.200 -0.008 0.000 0.876 55 S CB 1.712 64.917 63.200 0.008 0.000 1.105 55 S HN 1.251 nan 8.310 nan 0.000 0.470 56 T N -1.733 112.818 114.554 -0.005 0.000 2.773 56 T HA 0.541 5.081 4.350 0.316 0.000 0.278 56 T C 1.076 175.778 174.700 0.003 0.000 1.011 56 T CA -0.271 61.826 62.100 -0.005 0.000 1.014 56 T CB 0.582 69.439 68.868 -0.019 0.000 1.293 56 T HN 0.494 nan 8.240 nan 0.000 0.554 57 T N 0.931 115.487 114.554 0.002 0.000 2.759 57 T HA -0.098 4.441 4.350 0.316 0.000 0.269 57 T C 1.812 176.516 174.700 0.006 0.000 1.042 57 T CA 1.929 64.032 62.100 0.006 0.000 1.140 57 T CB -0.485 68.386 68.868 0.005 0.000 0.864 57 T HN 0.800 nan 8.240 nan 0.000 0.455 58 V N -1.699 118.217 119.914 0.004 0.000 3.578 58 V HA 0.496 4.806 4.120 0.316 0.000 0.290 58 V C 0.517 176.616 176.094 0.009 0.000 1.376 58 V CA -0.357 61.947 62.300 0.007 0.000 1.083 58 V CB -0.385 31.442 31.823 0.008 0.000 0.911 58 V HN 0.263 nan 8.190 nan 0.000 0.433 59 R N -0.211 120.292 120.500 0.006 0.000 2.566 59 R HA 0.567 5.097 4.340 0.316 0.000 0.271 59 R C -1.499 174.803 176.300 0.004 0.000 1.071 59 R CA -0.135 55.969 56.100 0.008 0.000 0.915 59 R CB 2.285 32.590 30.300 0.008 0.000 1.228 59 R HN 0.298 nan 8.270 nan 0.000 0.449 60 T N 2.278 116.838 114.554 0.009 0.000 2.863 60 T HA 0.497 5.037 4.350 0.316 0.000 0.285 60 T C -0.961 173.742 174.700 0.005 0.000 1.009 60 T CA -0.361 61.743 62.100 0.007 0.000 0.989 60 T CB 1.859 70.740 68.868 0.021 0.000 1.004 60 T HN 0.511 nan 8.240 nan 0.000 0.455 61 T N 3.106 117.651 114.554 -0.014 0.000 2.861 61 T HA 0.525 5.065 4.350 0.316 0.000 0.287 61 T C -0.769 173.906 174.700 -0.042 0.000 1.003 61 T CA -0.816 61.275 62.100 -0.014 0.000 0.977 61 T CB 1.709 70.563 68.868 -0.024 0.000 0.996 61 T HN 0.524 nan 8.240 nan 0.000 0.448 62 E N 2.054 122.247 120.200 -0.011 0.000 2.266 62 E HA 0.682 5.222 4.350 0.316 0.000 0.268 62 E C -0.632 175.970 176.600 0.003 0.000 0.879 62 E CA -0.858 55.516 56.400 -0.043 0.000 0.762 62 E CB 2.249 32.008 29.700 0.099 0.000 1.199 62 E HN 0.651 nan 8.360 nan 0.000 0.422 63 I N -0.751 119.792 120.570 -0.044 0.000 2.828 63 I HA 0.600 4.959 4.170 0.316 0.000 0.302 63 I C -1.014 175.135 176.117 0.053 0.000 1.101 63 I CA -0.933 60.409 61.300 0.069 0.000 1.031 63 I CB 2.280 40.370 38.000 0.150 0.000 1.231 63 I HN 0.248 nan 8.210 nan 0.000 0.427 64 N N 4.026 122.763 118.700 0.061 0.000 2.296 64 N HA 0.668 5.598 4.740 0.316 0.000 0.294 64 N C -1.565 173.867 175.510 -0.130 0.000 1.033 64 N CA -0.228 52.820 53.050 -0.003 0.000 0.839 64 N CB 2.662 41.188 38.487 0.065 0.000 1.395 64 N HN 0.702 nan 8.380 nan 0.000 0.479 65 F N -0.697 119.083 119.950 -0.283 0.000 2.741 65 F HA 0.577 5.294 4.527 0.316 0.000 0.313 65 F C -1.147 174.590 175.800 -0.106 0.000 1.153 65 F CA -1.141 56.606 58.000 -0.422 0.000 0.931 65 F CB 1.584 39.895 39.000 -1.149 0.000 1.335 65 F HN 0.100 nan 8.300 nan 0.000 0.460 66 K N 1.733 122.231 120.400 0.163 0.000 2.324 66 K HA 0.678 5.188 4.320 0.316 0.000 0.253 66 K C -1.337 175.444 176.600 0.301 0.000 0.932 66 K CA -0.923 55.467 56.287 0.172 0.000 0.799 66 K CB 2.217 34.778 32.500 0.102 0.000 1.154 66 K HN 0.736 nan 8.250 nan 0.000 0.425 67 V N 3.306 123.381 119.914 0.267 0.000 2.644 67 V HA 0.072 4.381 4.120 0.316 0.000 0.305 67 V C 1.395 177.540 176.094 0.086 0.000 1.053 67 V CA 1.784 64.142 62.300 0.097 0.000 1.186 67 V CB 0.467 32.249 31.823 -0.069 0.000 0.895 67 V HN 1.158 nan 8.190 nan 0.000 0.490 68 G N 3.657 112.475 108.800 0.030 0.000 2.179 68 G HA2 -0.207 3.943 3.960 0.316 0.000 0.260 68 G HA3 -0.207 3.943 3.960 0.316 0.000 0.260 68 G C -0.046 174.892 174.900 0.064 0.000 0.977 68 G CA 0.245 45.368 45.100 0.039 0.000 0.641 68 G HN 0.733 nan 8.290 nan 0.000 0.533 69 E N 0.624 120.890 120.200 0.109 0.000 2.199 69 E HA 0.418 4.958 4.350 0.316 0.000 0.265 69 E C -0.340 176.373 176.600 0.189 0.000 0.882 69 E CA -0.716 55.760 56.400 0.127 0.000 0.759 69 E CB 1.602 31.382 29.700 0.133 0.000 1.148 69 E HN 0.480 nan 8.360 nan 0.000 0.412 70 E N 2.332 122.606 120.200 0.124 0.000 2.392 70 E HA 0.197 4.736 4.350 0.316 0.000 0.264 70 E C -0.585 176.154 176.600 0.231 0.000 1.024 70 E CA 0.284 56.744 56.400 0.100 0.000 0.903 70 E CB 0.416 30.119 29.700 0.006 0.000 0.963 70 E HN 0.286 nan 8.360 nan 0.000 0.432 71 F N -1.137 118.815 119.950 0.003 0.000 2.692 71 F HA 0.557 5.272 4.527 0.313 0.000 0.320 71 F C -0.632 175.179 175.800 0.018 0.000 1.123 71 F CA -1.280 56.742 58.000 0.037 0.000 0.961 71 F CB 1.079 40.136 39.000 0.095 0.000 1.383 71 F HN 0.173 nan 8.300 nan 0.000 0.483 72 E N 0.501 120.748 120.200 0.078 0.000 2.183 72 E HA 0.479 5.019 4.350 0.316 0.000 0.271 72 E C -0.993 175.639 176.600 0.054 0.000 0.919 72 E CA -0.633 55.743 56.400 -0.040 0.000 0.781 72 E CB 2.606 32.322 29.700 0.027 0.000 1.140 72 E HN 0.804 nan 8.360 nan 0.000 0.402 73 E N 1.854 122.031 120.200 -0.039 0.000 2.151 73 E HA 0.363 4.903 4.350 0.316 0.000 0.197 73 E C -0.879 175.735 176.600 0.024 0.000 1.085 73 E CA -0.849 55.593 56.400 0.071 0.000 0.873 73 E CB 1.173 30.988 29.700 0.191 0.000 2.021 73 E HN 0.228 nan 8.360 nan 0.000 0.468 74 Q N 0.524 120.350 119.800 0.044 0.000 2.394 74 Q HA 0.387 4.916 4.340 0.316 0.000 0.273 74 Q C -0.848 175.174 176.000 0.036 0.000 1.089 74 Q CA -0.874 54.945 55.803 0.026 0.000 0.812 74 Q CB 2.362 31.118 28.738 0.030 0.000 1.353 74 Q HN 0.708 nan 8.270 nan 0.000 0.438 75 T N -2.452 112.113 114.554 0.019 0.000 2.726 75 T HA 0.063 4.603 4.350 0.316 0.000 0.294 75 T C 1.095 175.814 174.700 0.032 0.000 1.013 75 T CA -0.538 61.579 62.100 0.028 0.000 0.996 75 T CB 0.658 69.526 68.868 0.001 0.000 1.016 75 T HN 0.388 nan 8.240 nan 0.000 0.529 76 V N 1.158 121.090 119.914 0.031 0.000 2.594 76 V HA -0.080 4.230 4.120 0.316 0.000 0.253 76 V C 1.729 177.816 176.094 -0.012 0.000 1.069 76 V CA 2.313 64.627 62.300 0.023 0.000 1.082 76 V CB -1.011 30.811 31.823 -0.001 0.000 0.680 76 V HN 1.011 nan 8.190 nan 0.000 0.469 77 D N -0.808 119.577 120.400 -0.025 0.000 2.325 77 D HA 0.209 5.039 4.640 0.316 0.000 0.225 77 D C 1.327 177.621 176.300 -0.010 0.000 1.096 77 D CA 0.728 54.710 54.000 -0.030 0.000 0.844 77 D CB 0.041 40.816 40.800 -0.041 0.000 0.925 77 D HN 0.613 nan 8.370 nan 0.000 0.513 78 G N 0.899 109.701 108.800 0.003 0.000 2.132 78 G HA2 -0.279 3.871 3.960 0.316 0.000 0.228 78 G HA3 -0.279 3.871 3.960 0.316 0.000 0.228 78 G C -0.049 174.852 174.900 0.003 0.000 1.000 78 G CA -0.475 44.631 45.100 0.009 0.000 0.693 78 G HN 0.405 nan 8.290 nan 0.000 0.515 79 R N 0.497 120.995 120.500 -0.003 0.000 2.312 79 R HA 0.457 4.987 4.340 0.316 0.000 0.311 79 R C -2.594 173.700 176.300 -0.011 0.000 1.004 79 R CA -1.914 54.180 56.100 -0.009 0.000 0.902 79 R CB 1.162 31.452 30.300 -0.017 0.000 1.073 79 R HN 0.065 nan 8.270 nan 0.000 0.457 80 P HA -0.016 nan 4.420 nan 0.000 0.268 80 P C -0.557 176.721 177.300 -0.037 0.000 1.204 80 P CA -0.318 62.772 63.100 -0.017 0.000 0.768 80 P CB 0.491 32.183 31.700 -0.012 0.000 0.842 81 C N 1.464 120.730 119.300 -0.055 0.000 3.090 81 C HA 0.706 5.356 4.460 0.316 0.000 0.305 81 C C -0.628 174.277 174.990 -0.142 0.000 1.292 81 C CA -1.230 57.733 59.018 -0.092 0.000 1.482 81 C CB 1.494 29.176 27.740 -0.098 0.000 1.897 81 C HN 0.523 nan 8.230 nan 0.000 0.469 82 K N 1.691 121.991 120.400 -0.167 0.000 2.183 82 K HA 0.676 5.186 4.320 0.316 0.000 0.274 82 K C -0.455 175.936 176.600 -0.348 0.000 1.009 82 K CA 0.131 56.279 56.287 -0.231 0.000 0.888 82 K CB 1.148 33.556 32.500 -0.153 0.000 1.078 82 K HN 0.884 nan 8.250 nan 0.000 0.459 83 S N 3.069 118.407 115.700 -0.603 0.000 2.566 83 S HA 0.608 5.268 4.470 0.316 0.000 0.298 83 S C -1.642 172.577 174.600 -0.635 0.000 1.083 83 S CA -0.814 56.929 58.200 -0.763 0.000 0.978 83 S CB 1.380 63.851 63.200 -1.214 0.000 1.073 83 S HN 0.546 nan 8.310 nan 0.000 0.491 84 L N 2.733 123.695 121.223 -0.436 0.000 2.516 84 L HA 0.619 5.149 4.340 0.316 0.000 0.267 84 L C -1.485 175.193 176.870 -0.320 0.000 0.957 84 L CA -0.359 54.335 54.840 -0.243 0.000 0.860 84 L CB 1.548 43.498 42.059 -0.182 0.000 1.265 84 L HN 0.470 nan 8.230 nan 0.000 0.403 85 V N 5.001 124.742 119.914 -0.288 0.000 2.472 85 V HA 0.608 4.918 4.120 0.316 0.000 0.290 85 V C -0.082 175.795 176.094 -0.362 0.000 1.037 85 V CA -0.646 61.362 62.300 -0.486 0.000 0.908 85 V CB 1.718 33.121 31.823 -0.700 0.000 0.985 85 V HN 0.704 nan 8.190 nan 0.000 0.454 86 K N 2.741 122.911 120.400 -0.384 0.000 2.435 86 K HA 0.415 4.925 4.320 0.316 0.000 0.251 86 K C -1.522 174.905 176.600 -0.288 0.000 0.954 86 K CA -0.681 55.449 56.287 -0.262 0.000 0.820 86 K CB 2.463 34.885 32.500 -0.130 0.000 1.292 86 K HN 0.576 nan 8.250 nan 0.000 0.436 87 W N 2.266 123.561 121.300 -0.010 0.000 2.356 87 W HA 0.080 4.929 4.660 0.316 0.000 0.311 87 W C 1.453 177.973 176.519 0.002 0.000 1.328 87 W CA 0.057 57.409 57.345 0.012 0.000 1.251 87 W CB 0.564 30.057 29.460 0.056 0.000 1.280 87 W HN 0.794 nan 8.180 nan 0.000 0.524 88 E N 2.127 122.468 120.200 0.235 0.000 2.112 88 E HA -0.080 4.460 4.350 0.316 0.000 0.190 88 E C 0.556 177.249 176.600 0.156 0.000 0.979 88 E CA 1.228 57.712 56.400 0.140 0.000 0.814 88 E CB 0.341 30.091 29.700 0.084 0.000 0.762 88 E HN 0.390 nan 8.360 nan 0.000 0.460 89 S N -1.073 114.754 115.700 0.211 0.000 2.672 89 S HA 0.202 4.862 4.470 0.316 0.000 0.271 89 S C -0.831 173.848 174.600 0.132 0.000 1.171 89 S CA -1.076 57.208 58.200 0.140 0.000 0.817 89 S CB 1.065 64.327 63.200 0.103 0.000 1.150 89 S HN 0.189 nan 8.310 nan 0.000 0.478 90 E N 0.977 121.194 120.200 0.028 0.000 2.480 90 E HA 0.031 4.571 4.350 0.316 0.000 0.258 90 E C -0.306 176.301 176.600 0.012 0.000 0.984 90 E CA 0.300 56.657 56.400 -0.072 0.000 0.930 90 E CB -0.106 29.552 29.700 -0.069 0.000 0.936 90 E HN 0.550 nan 8.360 nan 0.000 0.466 91 N N 2.827 121.499 118.700 -0.046 0.000 2.696 91 N HA -0.251 4.679 4.740 0.316 0.000 0.249 91 N C -0.987 174.872 175.510 0.582 0.000 1.090 91 N CA 1.349 54.606 53.050 0.344 0.000 0.716 91 N CB -0.846 37.691 38.487 0.082 0.000 1.020 91 N HN 0.519 nan 8.380 nan 0.000 0.548 92 K N 0.785 121.543 120.400 0.597 0.000 2.545 92 K HA 0.407 4.916 4.320 0.316 0.000 0.252 92 K C -0.165 176.707 176.600 0.454 0.000 0.948 92 K CA -0.662 55.914 56.287 0.481 0.000 0.827 92 K CB 0.943 33.604 32.500 0.268 0.000 1.128 92 K HN 0.210 nan 8.250 nan 0.000 0.429 93 M N 2.046 121.754 119.600 0.179 0.000 2.578 93 M HA 0.605 5.275 4.480 0.316 0.000 0.321 93 M C -1.406 174.755 176.300 -0.232 0.000 1.182 93 M CA -0.897 54.276 55.300 -0.211 0.000 0.965 93 M CB 2.030 34.191 32.600 -0.732 0.000 1.694 93 M HN 0.162 nan 8.290 nan 0.000 0.461 94 V N 2.075 121.784 119.914 -0.343 0.000 2.577 94 V HA 0.365 4.675 4.120 0.316 0.000 0.303 94 V C -1.005 174.715 176.094 -0.623 0.000 1.042 94 V CA -0.751 61.321 62.300 -0.381 0.000 0.872 94 V CB 1.659 33.352 31.823 -0.216 0.000 0.998 94 V HN 1.089 nan 8.190 nan 0.000 0.423 95 C N 4.859 123.587 119.300 -0.954 0.000 2.255 95 C HA 0.504 5.153 4.460 0.316 0.000 0.326 95 C C 0.341 174.907 174.990 -0.707 0.000 1.258 95 C CA -0.396 57.954 59.018 -1.114 0.000 1.676 95 C CB -0.164 26.217 27.740 -2.265 0.000 2.314 95 C HN 1.026 nan 8.230 nan 0.000 0.509 96 E N 4.550 124.455 120.200 -0.492 0.000 2.229 96 E HA 0.262 4.802 4.350 0.316 0.000 0.283 96 E C -0.626 175.776 176.600 -0.330 0.000 1.030 96 E CA -0.030 56.169 56.400 -0.336 0.000 0.836 96 E CB 0.667 30.218 29.700 -0.248 0.000 1.068 96 E HN 0.751 nan 8.360 nan 0.000 0.401 97 Q N 3.656 123.303 119.800 -0.255 0.000 2.316 97 Q HA 0.362 4.892 4.340 0.316 0.000 0.264 97 Q C -1.050 174.856 176.000 -0.157 0.000 0.987 97 Q CA -0.642 55.032 55.803 -0.215 0.000 0.852 97 Q CB 2.166 30.811 28.738 -0.154 0.000 1.287 97 Q HN 0.330 nan 8.270 nan 0.000 0.448 98 K N 2.674 122.983 120.400 -0.152 0.000 2.413 98 K HA 0.403 4.913 4.320 0.316 0.000 0.257 98 K C -0.726 175.817 176.600 -0.095 0.000 0.946 98 K CA -0.581 55.639 56.287 -0.112 0.000 0.823 98 K CB 1.757 34.192 32.500 -0.108 0.000 1.109 98 K HN 0.409 nan 8.250 nan 0.000 0.427 99 L N 4.187 125.366 121.223 -0.073 0.000 2.525 99 L HA -0.043 4.486 4.340 0.316 0.000 0.278 99 L C 1.506 178.344 176.870 -0.054 0.000 1.218 99 L CA 0.045 54.850 54.840 -0.058 0.000 0.878 99 L CB 0.216 42.248 42.059 -0.045 0.000 1.127 99 L HN 0.621 nan 8.230 nan 0.000 0.492 100 L N 1.968 123.162 121.223 -0.048 0.000 2.156 100 L HA -0.001 4.529 4.340 0.316 0.000 0.208 100 L C 0.591 177.443 176.870 -0.030 0.000 1.095 100 L CA 1.075 55.892 54.840 -0.040 0.000 0.770 100 L CB -0.359 41.679 42.059 -0.034 0.000 0.914 100 L HN 0.546 nan 8.230 nan 0.000 0.439 101 K N 0.186 120.569 120.400 -0.027 0.000 2.471 101 K HA 0.515 5.025 4.320 0.316 0.000 0.252 101 K C 0.053 176.639 176.600 -0.023 0.000 0.938 101 K CA 0.326 56.600 56.287 -0.022 0.000 0.796 101 K CB 1.992 34.482 32.500 -0.017 0.000 1.161 101 K HN 0.144 nan 8.250 nan 0.000 0.425 102 G N 2.723 111.509 108.800 -0.022 0.000 2.645 102 G HA2 -0.231 3.918 3.960 0.316 0.000 0.239 102 G HA3 -0.231 3.918 3.960 0.316 0.000 0.239 102 G C -0.834 174.050 174.900 -0.026 0.000 1.331 102 G CA -0.268 44.819 45.100 -0.022 0.000 0.890 102 G HN 0.436 nan 8.290 nan 0.000 0.572 103 E N -0.273 119.912 120.200 -0.025 0.000 2.281 103 E HA 0.831 5.371 4.350 0.316 0.000 0.262 103 E C 0.648 177.232 176.600 -0.027 0.000 0.933 103 E CA 0.267 56.651 56.400 -0.027 0.000 0.809 103 E CB 1.408 31.093 29.700 -0.024 0.000 1.242 103 E HN 1.800 nan 8.360 nan 0.000 0.418 104 G N 0.333 109.115 108.800 -0.030 0.000 2.451 104 G HA2 0.466 4.616 3.960 0.316 0.000 0.292 104 G HA3 0.466 4.616 3.960 0.316 0.000 0.292 104 G C -2.781 172.100 174.900 -0.031 0.000 1.427 104 G CA -0.933 44.150 45.100 -0.029 0.000 0.792 104 G HN 0.373 nan 8.290 nan 0.000 0.498 105 P HA 0.254 nan 4.420 nan 0.000 0.269 105 P C -0.159 177.120 177.300 -0.036 0.000 1.209 105 P CA -0.251 62.831 63.100 -0.031 0.000 0.776 105 P CB 0.634 32.316 31.700 -0.030 0.000 0.876 106 K N 1.483 121.861 120.400 -0.037 0.000 2.401 106 K HA 0.264 4.774 4.320 0.316 0.000 0.278 106 K C -0.250 176.326 176.600 -0.040 0.000 1.018 106 K CA -0.010 56.251 56.287 -0.044 0.000 0.981 106 K CB 0.102 32.575 32.500 -0.045 0.000 0.933 106 K HN 0.633 nan 8.250 nan 0.000 0.477 107 T N -0.065 114.461 114.554 -0.046 0.000 2.893 107 T HA 0.611 5.151 4.350 0.316 0.000 0.291 107 T C -0.638 174.031 174.700 -0.051 0.000 1.028 107 T CA -0.849 61.232 62.100 -0.031 0.000 0.995 107 T CB 1.647 70.507 68.868 -0.014 0.000 1.051 107 T HN 0.622 nan 8.240 nan 0.000 0.470 108 S N 0.989 116.674 115.700 -0.025 0.000 2.643 108 S HA 0.843 5.502 4.470 0.316 0.000 0.270 108 S C -1.740 172.891 174.600 0.053 0.000 1.166 108 S CA -1.137 57.012 58.200 -0.085 0.000 0.815 108 S CB 1.525 64.649 63.200 -0.126 0.000 1.139 108 S HN 1.316 nan 8.310 nan 0.000 0.472 109 W N 0.349 121.596 121.300 -0.089 0.000 3.083 109 W HA 0.725 5.573 4.660 0.313 0.000 0.333 109 W C -1.538 174.919 176.519 -0.104 0.000 1.217 109 W CA -0.538 56.760 57.345 -0.077 0.000 1.170 109 W CB 0.831 30.246 29.460 -0.074 0.000 1.437 109 W HN 1.126 nan 8.180 nan 0.000 0.557 110 T N -0.226 114.526 114.554 0.330 0.000 2.909 110 T HA 0.757 5.296 4.350 0.316 0.000 0.299 110 T C -1.505 173.355 174.700 0.267 0.000 1.073 110 T CA -0.796 61.414 62.100 0.184 0.000 0.999 110 T CB 2.229 71.141 68.868 0.073 0.000 1.098 110 T HN 0.518 nan 8.240 nan 0.000 0.477 111 L N 2.342 123.690 121.223 0.209 0.000 2.385 111 L HA 0.714 5.243 4.340 0.316 0.000 0.273 111 L C -0.334 176.720 176.870 0.306 0.000 0.990 111 L CA -0.696 54.253 54.840 0.182 0.000 0.821 111 L CB 1.918 44.016 42.059 0.066 0.000 1.279 111 L HN 0.962 nan 8.230 nan 0.000 0.412 112 E N 3.967 124.358 120.200 0.319 0.000 2.408 112 E HA 0.633 5.173 4.350 0.316 0.000 0.275 112 E C -1.709 174.972 176.600 0.134 0.000 0.935 112 E CA -0.992 55.613 56.400 0.342 0.000 0.775 112 E CB 2.385 32.210 29.700 0.208 0.000 1.277 112 E HN 0.373 nan 8.360 nan 0.000 0.455 113 L N 1.688 122.905 121.223 -0.010 0.000 2.322 113 L HA 0.440 4.969 4.340 0.316 0.000 0.279 113 L C 0.622 177.477 176.870 -0.024 0.000 1.036 113 L CA -0.777 53.985 54.840 -0.130 0.000 0.807 113 L CB 1.756 43.640 42.059 -0.291 0.000 1.226 113 L HN 0.789 nan 8.230 nan 0.000 0.433 114 T N -2.631 111.923 114.554 0.000 0.000 2.824 114 T HA 0.081 4.621 4.350 0.316 0.000 0.277 114 T C 0.877 175.587 174.700 0.017 0.000 0.975 114 T CA -0.617 61.495 62.100 0.021 0.000 0.966 114 T CB 1.041 69.930 68.868 0.036 0.000 1.054 114 T HN 0.675 nan 8.240 nan 0.000 0.533 115 N N -0.250 118.462 118.700 0.020 0.000 2.381 115 N HA -0.132 4.798 4.740 0.316 0.000 0.182 115 N C 0.403 175.926 175.510 0.022 0.000 1.025 115 N CA 0.864 53.923 53.050 0.015 0.000 0.888 115 N CB -0.061 38.435 38.487 0.015 0.000 0.965 115 N HN 0.536 nan 8.380 nan 0.000 0.438 116 D N -0.727 119.692 120.400 0.033 0.000 2.339 116 D HA 0.125 4.955 4.640 0.316 0.000 0.217 116 D C 1.018 177.355 176.300 0.061 0.000 1.050 116 D CA 0.553 54.577 54.000 0.040 0.000 0.856 116 D CB 0.392 41.217 40.800 0.041 0.000 0.922 116 D HN 0.448 nan 8.370 nan 0.000 0.518 117 G N 1.386 110.229 108.800 0.072 0.000 2.144 117 G HA2 -0.237 3.913 3.960 0.316 0.000 0.218 117 G HA3 -0.237 3.913 3.960 0.316 0.000 0.218 117 G C 0.090 175.131 174.900 0.235 0.000 0.988 117 G CA -0.326 44.851 45.100 0.129 0.000 0.659 117 G HN 0.333 nan 8.290 nan 0.000 0.522 118 E N -0.672 119.630 120.200 0.171 0.000 2.349 118 E HA 0.593 5.133 4.350 0.316 0.000 0.262 118 E C -0.283 176.360 176.600 0.073 0.000 1.088 118 E CA -0.808 55.722 56.400 0.217 0.000 0.899 118 E CB 1.730 31.517 29.700 0.145 0.000 1.044 118 E HN 0.213 nan 8.360 nan 0.000 0.420 119 L N 2.720 123.920 121.223 -0.038 0.000 2.287 119 L HA 0.399 4.929 4.340 0.316 0.000 0.287 119 L C -1.213 175.648 176.870 -0.015 0.000 1.022 119 L CA -0.068 54.594 54.840 -0.295 0.000 0.814 119 L CB 0.746 42.191 42.059 -1.023 0.000 1.217 119 L HN 0.422 nan 8.230 nan 0.000 0.420 120 I N 6.071 126.651 120.570 0.017 0.000 2.362 120 I HA 0.310 4.670 4.170 0.316 0.000 0.289 120 I C -0.846 175.326 176.117 0.092 0.000 0.994 120 I CA -0.788 60.561 61.300 0.081 0.000 1.158 120 I CB 1.705 39.748 38.000 0.072 0.000 1.315 120 I HN 0.471 nan 8.210 nan 0.000 0.451 121 L N 6.788 128.086 121.223 0.124 0.000 2.289 121 L HA 0.566 5.096 4.340 0.316 0.000 0.285 121 L C -0.313 176.627 176.870 0.117 0.000 1.049 121 L CA 0.557 55.463 54.840 0.109 0.000 0.804 121 L CB 1.524 43.649 42.059 0.111 0.000 1.195 121 L HN 0.505 nan 8.230 nan 0.000 0.428 122 T N 6.561 121.192 114.554 0.128 0.000 2.829 122 T HA 0.617 5.157 4.350 0.316 0.000 0.280 122 T C -0.293 174.497 174.700 0.150 0.000 0.999 122 T CA -0.404 61.766 62.100 0.117 0.000 0.983 122 T CB 1.132 70.055 68.868 0.093 0.000 0.968 122 T HN 0.563 nan 8.240 nan 0.000 0.446 123 M N 2.971 122.650 119.600 0.132 0.000 2.395 123 M HA 0.479 5.149 4.480 0.316 0.000 0.307 123 M C -0.187 176.165 176.300 0.087 0.000 1.091 123 M CA -0.824 54.562 55.300 0.145 0.000 0.919 123 M CB 2.457 35.149 32.600 0.154 0.000 1.662 123 M HN 0.760 nan 8.290 nan 0.000 0.440 124 T N -0.139 114.455 114.554 0.066 0.000 2.893 124 T HA 0.924 5.464 4.350 0.316 0.000 0.291 124 T C -0.958 173.746 174.700 0.007 0.000 1.028 124 T CA -0.846 61.270 62.100 0.026 0.000 0.995 124 T CB 2.181 71.056 68.868 0.011 0.000 1.051 124 T HN 0.819 nan 8.240 nan 0.000 0.470 125 A N 2.631 125.445 122.820 -0.010 0.000 2.466 125 A HA 0.675 5.185 4.320 0.316 0.000 0.284 125 A C 0.039 177.607 177.584 -0.026 0.000 1.049 125 A CA -0.281 51.741 52.037 -0.024 0.000 0.760 125 A CB 0.651 19.627 19.000 -0.040 0.000 1.274 125 A HN 1.139 nan 8.150 nan 0.000 0.412 126 D N 1.278 121.662 120.400 -0.026 0.000 3.608 126 D HA -0.238 4.592 4.640 0.316 0.000 0.152 126 D C 0.438 176.727 176.300 -0.019 0.000 0.971 126 D CA 2.344 56.330 54.000 -0.024 0.000 1.072 126 D CB -0.400 40.384 40.800 -0.026 0.000 0.507 126 D HN 0.778 nan 8.370 nan 0.000 0.520 127 D N 0.507 120.897 120.400 -0.017 0.000 2.342 127 D HA 0.131 4.961 4.640 0.316 0.000 0.221 127 D C 0.494 176.789 176.300 -0.010 0.000 1.101 127 D CA -0.082 53.910 54.000 -0.013 0.000 0.837 127 D CB -0.197 40.596 40.800 -0.012 0.000 0.938 127 D HN 0.129 nan 8.370 nan 0.000 0.508 128 V N 0.771 120.678 119.914 -0.012 0.000 2.472 128 V HA 0.331 4.641 4.120 0.316 0.000 0.290 128 V C 0.010 176.104 176.094 0.001 0.000 1.037 128 V CA -0.815 61.479 62.300 -0.009 0.000 0.908 128 V CB 2.086 33.897 31.823 -0.021 0.000 0.985 128 V HN -0.040 nan 8.190 nan 0.000 0.454 129 V N 4.279 124.200 119.914 0.011 0.000 2.407 129 V HA 0.336 4.646 4.120 0.316 0.000 0.291 129 V C -0.187 175.930 176.094 0.037 0.000 1.018 129 V CA -0.542 61.773 62.300 0.025 0.000 0.842 129 V CB 1.626 33.463 31.823 0.024 0.000 0.996 129 V HN 1.027 nan 8.190 nan 0.000 0.426 130 C N 4.921 124.254 119.300 0.056 0.000 2.319 130 C HA 0.816 5.466 4.460 0.316 0.000 0.335 130 C C 0.469 175.512 174.990 0.088 0.000 1.274 130 C CA 0.142 59.210 59.018 0.083 0.000 1.806 130 C CB 0.354 28.168 27.740 0.124 0.000 2.329 130 C HN 0.938 nan 8.230 nan 0.000 0.524 131 T N 6.021 120.621 114.554 0.076 0.000 2.824 131 T HA 0.487 5.027 4.350 0.316 0.000 0.282 131 T C -0.947 173.785 174.700 0.053 0.000 0.993 131 T CA -0.518 61.622 62.100 0.067 0.000 0.967 131 T CB 1.103 69.999 68.868 0.048 0.000 0.960 131 T HN 0.746 nan 8.240 nan 0.000 0.441 132 K N 1.966 122.404 120.400 0.063 0.000 2.378 132 K HA 0.760 5.270 4.320 0.316 0.000 0.252 132 K C -1.249 175.356 176.600 0.008 0.000 0.931 132 K CA -0.931 55.357 56.287 0.001 0.000 0.794 132 K CB 2.600 35.133 32.500 0.056 0.000 1.181 132 K HN 0.278 nan 8.250 nan 0.000 0.425 133 V N 2.843 122.660 119.914 -0.161 0.000 2.680 133 V HA 0.492 4.802 4.120 0.316 0.000 0.309 133 V C -1.270 174.680 176.094 -0.240 0.000 1.052 133 V CA -0.883 61.379 62.300 -0.064 0.000 0.908 133 V CB 1.046 32.855 31.823 -0.024 0.000 1.001 133 V HN 0.632 nan 8.190 nan 0.000 0.431 134 Y N 2.021 122.359 120.300 0.063 0.000 2.545 134 Y HA 0.777 5.515 4.550 0.313 0.000 0.348 134 Y C -0.020 176.079 175.900 0.331 0.000 1.002 134 Y CA -1.027 57.180 58.100 0.179 0.000 1.039 134 Y CB 2.328 40.911 38.460 0.205 0.000 1.271 134 Y HN 0.558 nan 8.280 nan 0.000 0.467 135 V N -0.965 119.263 119.914 0.522 0.000 2.960 135 V HA 0.685 4.995 4.120 0.316 0.000 0.315 135 V C -0.503 175.747 176.094 0.261 0.000 1.087 135 V CA -1.607 60.952 62.300 0.431 0.000 0.982 135 V CB 1.903 33.840 31.823 0.191 0.000 1.039 135 V HN 0.746 nan 8.190 nan 0.000 0.437 136 R N 1.789 122.180 120.500 -0.182 0.000 2.491 136 R HA 0.303 4.833 4.340 0.316 0.000 0.283 136 R C 0.255 176.417 176.300 -0.230 0.000 1.072 136 R CA -0.187 55.577 56.100 -0.560 0.000 1.048 136 R CB 0.894 30.761 30.300 -0.722 0.000 0.983 136 R HN 0.926 nan 8.270 nan 0.000 0.450 137 E N 0.000 120.083 120.200 -0.194 0.000 2.725 137 E HA 0.000 4.540 4.350 0.316 0.000 0.291 137 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 137 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440