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 1fga_1_A DATA FIRST_RESID 20 DATA SEQUENCE PKRLYCKNGG FFLRIHPDGR VDGVREKSDP HIKLQLQAEE RGVVSIKGVC DATA SEQUENCE ANRYLAMKED GRLLASKCVT DECFFFERLE SNNYNTYRSR KYTSWYVALK DATA SEQUENCE RTGQYKLGSK TGPGQKAILF LPMS 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.304 177.300 0.007 0.000 1.155 20 P CA 0.000 63.101 63.100 0.002 0.000 0.800 20 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 21 K N 1.154 121.568 120.400 0.022 0.000 2.090 21 K HA 0.707 5.027 4.320 0.000 0.000 0.250 21 K C 0.538 177.169 176.600 0.051 0.000 1.004 21 K CA -0.752 55.563 56.287 0.047 0.000 0.919 21 K CB 1.450 33.995 32.500 0.074 0.000 1.045 21 K HN 0.259 nan 8.250 nan 0.000 0.471 22 R N 0.822 121.388 120.500 0.110 0.000 2.720 22 R HA 0.577 4.917 4.340 0.000 0.000 0.272 22 R C -0.818 175.667 176.300 0.307 0.000 0.991 22 R CA -0.929 55.290 56.100 0.200 0.000 1.010 22 R CB 0.664 31.088 30.300 0.206 0.000 1.141 22 R HN 0.328 nan 8.270 nan 0.000 0.494 23 L N 1.800 123.245 121.223 0.371 0.000 2.365 23 L HA 0.451 4.791 4.340 0.000 0.000 0.273 23 L C -1.352 175.789 176.870 0.452 0.000 1.000 23 L CA -1.206 53.837 54.840 0.337 0.000 0.819 23 L CB 1.776 43.867 42.059 0.053 0.000 1.284 23 L HN 0.639 nan 8.230 nan 0.000 0.418 24 Y N 2.939 123.390 120.300 0.251 0.000 2.338 24 Y HA 0.330 4.880 4.550 0.000 0.000 0.328 24 Y C -0.068 175.837 175.900 0.010 0.000 0.965 24 Y CA -0.821 57.228 58.100 -0.085 0.000 1.208 24 Y CB 1.339 39.646 38.460 -0.255 0.000 1.132 24 Y HN 0.678 nan 8.280 nan 0.000 0.469 25 C N 7.685 126.566 119.300 -0.697 0.000 2.634 25 C HA 0.090 4.551 4.460 0.000 0.000 0.418 25 C C 1.913 176.333 174.990 -0.950 0.000 1.373 25 C CA 0.115 58.624 59.018 -0.848 0.000 1.756 25 C CB -0.432 26.979 27.740 -0.548 0.000 2.589 25 C HN 1.148 nan 8.230 nan 0.000 0.602 26 K N 2.968 122.892 120.400 -0.794 0.000 2.057 26 K HA -0.098 4.222 4.320 0.000 0.000 0.206 26 K C 0.746 177.072 176.600 -0.456 0.000 1.050 26 K CA 1.108 56.994 56.287 -0.668 0.000 0.935 26 K CB -0.151 31.844 32.500 -0.841 0.000 0.715 26 K HN 0.688 nan 8.250 nan 0.000 0.439 27 N N 0.228 118.680 118.700 -0.413 0.000 2.605 27 N HA 0.029 4.769 4.740 0.000 0.000 0.282 27 N C -0.003 175.450 175.510 -0.095 0.000 1.206 27 N CA 0.945 53.853 53.050 -0.236 0.000 1.074 27 N CB 0.105 38.460 38.487 -0.220 0.000 1.434 27 N HN 0.411 nan 8.380 nan 0.000 0.506 28 G N 1.594 110.331 108.800 -0.106 0.000 2.176 28 G HA2 -0.220 3.741 3.960 0.000 0.000 0.253 28 G HA3 -0.220 3.741 3.960 0.000 0.000 0.253 28 G C 0.622 175.359 174.900 -0.271 0.000 0.979 28 G CA 0.196 45.252 45.100 -0.073 0.000 0.641 28 G HN 1.269 nan 8.290 nan 0.000 0.530 29 G N -1.040 107.532 108.800 -0.380 0.000 2.370 29 G HA2 0.008 3.968 3.960 0.000 0.000 0.295 29 G HA3 0.008 3.968 3.960 0.000 0.000 0.295 29 G C -0.088 174.561 174.900 -0.418 0.000 1.045 29 G CA 0.461 45.287 45.100 -0.456 0.000 1.199 29 G HN 1.249 nan 8.290 nan 0.000 0.513 30 F N -0.501 119.263 119.950 -0.309 0.000 2.495 30 F HA 0.756 5.283 4.527 0.000 0.000 0.327 30 F C 0.455 176.113 175.800 -0.236 0.000 1.103 30 F CA -1.365 56.573 58.000 -0.102 0.000 0.949 30 F CB 1.346 40.319 39.000 -0.044 0.000 1.142 30 F HN 0.107 nan 8.300 nan 0.000 0.457 31 F N 3.030 123.210 119.950 0.382 0.000 2.379 31 F HA 0.390 4.917 4.527 0.001 0.000 0.332 31 F C 0.055 176.004 175.800 0.248 0.000 1.096 31 F CA -0.921 57.273 58.000 0.323 0.000 1.105 31 F CB 0.601 39.746 39.000 0.242 0.000 1.189 31 F HN 0.103 nan 8.300 nan 0.000 0.515 32 L N 3.519 124.934 121.223 0.320 0.000 2.499 32 L HA 0.163 4.503 4.340 0.000 0.000 0.273 32 L C 0.051 176.991 176.870 0.116 0.000 1.195 32 L CA 0.348 55.283 54.840 0.158 0.000 0.882 32 L CB -0.068 41.971 42.059 -0.034 0.000 1.133 32 L HN 0.651 nan 8.230 nan 0.000 0.483 33 R N 5.182 125.711 120.500 0.050 0.000 2.480 33 R HA 0.590 4.930 4.340 0.000 0.000 0.306 33 R C -1.242 174.970 176.300 -0.148 0.000 0.958 33 R CA -0.593 55.483 56.100 -0.041 0.000 0.861 33 R CB 0.929 31.179 30.300 -0.083 0.000 1.171 33 R HN 0.679 nan 8.270 nan 0.000 0.445 34 I N 4.550 125.036 120.570 -0.141 0.000 2.330 34 I HA 0.269 4.440 4.170 0.000 0.000 0.289 34 I C -0.408 175.597 176.117 -0.187 0.000 1.001 34 I CA -0.837 60.382 61.300 -0.135 0.000 1.193 34 I CB 1.404 39.356 38.000 -0.079 0.000 1.345 34 I HN 0.645 nan 8.210 nan 0.000 0.461 35 H N 6.781 125.801 119.070 -0.084 0.000 2.482 35 H HA 0.220 4.776 4.556 0.001 0.000 0.344 35 H C -1.676 173.568 175.328 -0.140 0.000 1.151 35 H CA -1.525 54.395 56.048 -0.212 0.000 1.300 35 H CB 0.647 30.287 29.762 -0.203 0.000 1.494 35 H HN 0.329 nan 8.280 nan 0.000 0.542 36 P HA -0.187 nan 4.420 nan 0.000 0.217 36 P C 0.417 177.722 177.300 0.007 0.000 1.148 36 P CA 1.581 64.688 63.100 0.012 0.000 0.828 36 P CB 0.119 31.837 31.700 0.030 0.000 0.783 37 D N -2.916 117.487 120.400 0.004 0.000 2.349 37 D HA 0.143 4.783 4.640 0.000 0.000 0.224 37 D C 1.458 177.762 176.300 0.007 0.000 1.029 37 D CA 0.767 54.763 54.000 -0.007 0.000 0.879 37 D CB -0.602 40.176 40.800 -0.036 0.000 0.906 37 D HN 0.234 nan 8.370 nan 0.000 0.528 38 G N -0.054 108.761 108.800 0.026 0.000 2.284 38 G HA2 -0.278 3.683 3.960 0.000 0.000 0.216 38 G HA3 -0.278 3.683 3.960 0.000 0.000 0.216 38 G C 0.367 175.292 174.900 0.040 0.000 1.009 38 G CA -0.368 44.743 45.100 0.020 0.000 0.625 38 G HN 0.327 nan 8.290 nan 0.000 0.501 39 R N 0.587 121.136 120.500 0.083 0.000 2.538 39 R HA 0.392 4.732 4.340 0.000 0.000 0.282 39 R C -0.015 176.410 176.300 0.207 0.000 1.009 39 R CA 0.461 56.647 56.100 0.142 0.000 1.063 39 R CB 0.901 31.271 30.300 0.118 0.000 0.945 39 R HN 0.160 nan 8.270 nan 0.000 0.414 40 V N 2.834 122.827 119.914 0.132 0.000 2.919 40 V HA 0.381 4.501 4.120 0.000 0.000 0.316 40 V C -0.214 175.979 176.094 0.165 0.000 1.077 40 V CA -0.435 61.905 62.300 0.066 0.000 0.977 40 V CB 2.053 33.823 31.823 -0.089 0.000 1.039 40 V HN 1.037 nan 8.190 nan 0.000 0.441 41 D N 0.893 121.349 120.400 0.094 0.000 3.010 41 D HA 0.538 5.178 4.640 0.000 0.000 0.353 41 D C -0.379 175.959 176.300 0.063 0.000 1.415 41 D CA -0.010 54.057 54.000 0.111 0.000 0.864 41 D CB 1.015 41.889 40.800 0.124 0.000 1.445 41 D HN 0.840 nan 8.370 nan 0.000 0.516 42 G N -1.466 107.331 108.800 -0.005 0.000 2.498 42 G HA2 0.756 4.717 3.960 0.000 0.000 0.312 42 G HA3 0.756 4.717 3.960 0.000 0.000 0.312 42 G C -0.627 174.407 174.900 0.224 0.000 1.230 42 G CA -0.484 44.664 45.100 0.080 0.000 0.968 42 G HN 1.246 nan 8.290 nan 0.000 0.481 43 V N -1.881 118.355 119.914 0.536 0.000 3.188 43 V HA 0.651 4.771 4.120 0.000 0.000 0.305 43 V C 0.032 176.462 176.094 0.560 0.000 1.232 43 V CA -1.310 61.312 62.300 0.538 0.000 1.043 43 V CB 2.073 34.079 31.823 0.306 0.000 1.068 43 V HN 0.738 nan 8.190 nan 0.000 0.439 44 R N -0.463 120.239 120.500 0.337 0.000 2.546 44 R HA 0.365 4.705 4.340 0.000 0.000 0.320 44 R C -0.434 176.019 176.300 0.254 0.000 1.021 44 R CA -0.316 55.941 56.100 0.262 0.000 1.088 44 R CB 0.597 30.897 30.300 -0.001 0.000 1.278 44 R HN 0.746 nan 8.270 nan 0.000 0.557 45 E N 2.026 122.332 120.200 0.176 0.000 2.014 45 E HA 0.037 4.388 4.350 0.000 0.000 0.275 45 E C 0.562 177.075 176.600 -0.145 0.000 0.997 45 E CA -0.237 56.183 56.400 0.033 0.000 0.804 45 E CB 0.951 30.682 29.700 0.052 0.000 1.090 45 E HN 0.153 nan 8.360 nan 0.000 0.401 46 K N 0.825 121.052 120.400 -0.287 0.000 2.280 46 K HA -0.105 4.215 4.320 0.000 0.000 0.202 46 K C 1.090 177.512 176.600 -0.296 0.000 1.047 46 K CA 1.492 57.457 56.287 -0.538 0.000 0.942 46 K CB 0.044 32.249 32.500 -0.492 0.000 0.739 46 K HN 0.223 nan 8.250 nan 0.000 0.457 47 S N 0.592 116.190 115.700 -0.169 0.000 2.607 47 S HA -0.079 4.391 4.470 0.000 0.000 0.224 47 S C 0.444 174.985 174.600 -0.098 0.000 0.969 47 S CA -0.002 58.127 58.200 -0.117 0.000 0.927 47 S CB -0.431 62.725 63.200 -0.072 0.000 0.772 47 S HN 0.377 nan 8.310 nan 0.000 0.533 48 D N 2.856 123.200 120.400 -0.094 0.000 2.424 48 D HA 0.115 4.755 4.640 0.000 0.000 0.244 48 D C -1.713 174.535 176.300 -0.086 0.000 1.134 48 D CA -1.772 52.200 54.000 -0.045 0.000 0.881 48 D CB 1.519 42.333 40.800 0.023 0.000 1.191 48 D HN 0.012 nan 8.370 nan 0.000 0.445 49 P HA -0.046 nan 4.420 nan 0.000 0.218 49 P C 0.436 177.561 177.300 -0.291 0.000 1.152 49 P CA 1.058 64.020 63.100 -0.230 0.000 0.826 49 P CB -0.000 31.506 31.700 -0.324 0.000 0.790 50 H N -0.225 118.810 119.070 -0.058 0.000 2.566 50 H HA 0.052 4.608 4.556 0.000 0.000 0.277 50 H C 1.617 176.894 175.328 -0.085 0.000 1.046 50 H CA 0.452 56.448 56.048 -0.087 0.000 1.172 50 H CB -0.986 28.696 29.762 -0.133 0.000 1.319 50 H HN 0.287 nan 8.280 nan 0.000 0.621 51 I N -2.856 117.707 120.570 -0.012 0.000 3.956 51 I HA 0.171 4.341 4.170 0.000 0.000 0.333 51 I C 0.277 176.385 176.117 -0.014 0.000 1.302 51 I CA -0.200 61.108 61.300 0.013 0.000 1.122 51 I CB 0.219 38.242 38.000 0.038 0.000 1.013 51 I HN -0.124 nan 8.210 nan 0.000 0.405 52 K N 3.327 123.692 120.400 -0.058 0.000 2.338 52 K HA 0.448 4.769 4.320 0.000 0.000 0.290 52 K C -0.558 176.009 176.600 -0.054 0.000 1.069 52 K CA -0.056 56.195 56.287 -0.060 0.000 0.941 52 K CB 0.606 33.054 32.500 -0.086 0.000 1.023 52 K HN 0.337 nan 8.250 nan 0.000 0.477 53 L N 2.237 123.436 121.223 -0.040 0.000 2.298 53 L HA 0.485 4.825 4.340 0.000 0.000 0.268 53 L C -0.479 176.371 176.870 -0.034 0.000 1.010 53 L CA -1.272 53.537 54.840 -0.051 0.000 0.812 53 L CB 1.521 43.539 42.059 -0.068 0.000 1.331 53 L HN 0.450 nan 8.230 nan 0.000 0.450 54 Q N 1.180 120.960 119.800 -0.033 0.000 2.290 54 Q HA 0.525 4.865 4.340 0.000 0.000 0.269 54 Q C -1.741 174.262 176.000 0.005 0.000 1.016 54 Q CA -0.159 55.641 55.803 -0.004 0.000 0.754 54 Q CB 1.832 30.574 28.738 0.007 0.000 1.247 54 Q HN 0.479 nan 8.270 nan 0.000 0.451 55 L N 4.186 125.419 121.223 0.017 0.000 2.295 55 L HA 0.441 4.781 4.340 0.000 0.000 0.281 55 L C -0.766 176.143 176.870 0.066 0.000 1.018 55 L CA -0.130 54.726 54.840 0.027 0.000 0.841 55 L CB 1.400 43.473 42.059 0.023 0.000 1.218 55 L HN 0.604 nan 8.230 nan 0.000 0.424 56 Q N 3.294 123.145 119.800 0.084 0.000 2.340 56 Q HA 0.668 5.009 4.340 0.000 0.000 0.259 56 Q C -0.183 175.881 176.000 0.107 0.000 0.964 56 Q CA -0.602 55.254 55.803 0.090 0.000 0.900 56 Q CB 1.891 30.683 28.738 0.090 0.000 1.228 56 Q HN 0.654 nan 8.270 nan 0.000 0.449 57 A N 2.773 125.652 122.820 0.098 0.000 2.401 57 A HA 0.159 4.479 4.320 0.000 0.000 0.259 57 A C 0.377 178.010 177.584 0.081 0.000 1.103 57 A CA -0.289 51.808 52.037 0.100 0.000 0.789 57 A CB 0.346 19.398 19.000 0.088 0.000 1.035 57 A HN 0.904 nan 8.150 nan 0.000 0.491 58 E N 0.756 121.000 120.200 0.074 0.000 2.441 58 E HA 0.094 4.445 4.350 0.000 0.000 0.212 58 E C 0.327 176.919 176.600 -0.014 0.000 0.840 58 E CA 0.523 56.947 56.400 0.040 0.000 1.143 58 E CB 0.572 30.324 29.700 0.087 0.000 1.153 58 E HN 0.923 nan 8.360 nan 0.000 0.539 59 E N 0.787 120.979 120.200 -0.014 0.000 2.442 59 E HA 0.355 4.705 4.350 0.000 0.000 0.271 59 E C -0.751 175.861 176.600 0.021 0.000 1.002 59 E CA -0.956 55.432 56.400 -0.019 0.000 0.864 59 E CB 1.489 31.153 29.700 -0.061 0.000 1.573 59 E HN -0.179 nan 8.360 nan 0.000 0.456 60 R N -0.313 120.203 120.500 0.027 0.000 2.522 60 R HA 0.207 4.548 4.340 0.000 0.000 0.284 60 R C 0.817 177.169 176.300 0.086 0.000 1.032 60 R CA 1.665 57.795 56.100 0.050 0.000 1.049 60 R CB -0.125 30.199 30.300 0.039 0.000 0.956 60 R HN 0.893 nan 8.270 nan 0.000 0.422 61 G N 2.371 111.234 108.800 0.106 0.000 2.205 61 G HA2 -0.282 3.678 3.960 0.000 0.000 0.269 61 G HA3 -0.282 3.678 3.960 0.000 0.000 0.269 61 G C -0.109 174.910 174.900 0.199 0.000 0.977 61 G CA 0.484 45.681 45.100 0.161 0.000 0.652 61 G HN 0.492 nan 8.290 nan 0.000 0.539 62 V N 1.401 121.386 119.914 0.119 0.000 2.357 62 V HA 0.648 4.769 4.120 0.000 0.000 0.284 62 V C 0.668 176.839 176.094 0.128 0.000 1.018 62 V CA -0.208 62.124 62.300 0.053 0.000 0.841 62 V CB 1.471 33.221 31.823 -0.123 0.000 0.991 62 V HN 0.974 nan 8.190 nan 0.000 0.437 63 V N 2.765 122.808 119.914 0.215 0.000 3.103 63 V HA 0.982 5.102 4.120 0.000 0.000 0.318 63 V C -0.144 176.115 176.094 0.274 0.000 1.114 63 V CA -0.590 61.852 62.300 0.236 0.000 1.020 63 V CB 2.353 34.321 31.823 0.243 0.000 1.085 63 V HN 0.892 nan 8.190 nan 0.000 0.446 64 S N 2.070 117.878 115.700 0.181 0.000 2.647 64 S HA 0.705 5.175 4.470 0.000 0.000 0.300 64 S C -0.823 173.820 174.600 0.072 0.000 1.129 64 S CA -0.687 57.588 58.200 0.125 0.000 1.029 64 S CB 0.891 64.102 63.200 0.019 0.000 1.007 64 S HN 0.830 nan 8.310 nan 0.000 0.484 65 I N 3.592 124.158 120.570 -0.006 0.000 2.312 65 I HA 0.470 4.640 4.170 0.000 0.000 0.290 65 I C -0.049 176.059 176.117 -0.015 0.000 1.008 65 I CA -0.648 60.591 61.300 -0.101 0.000 1.226 65 I CB 1.290 39.097 38.000 -0.322 0.000 1.371 65 I HN 0.754 nan 8.210 nan 0.000 0.468 66 K N 4.969 125.367 120.400 -0.004 0.000 2.328 66 K HA 0.708 5.028 4.320 0.000 0.000 0.246 66 K C -0.283 176.232 176.600 -0.142 0.000 0.955 66 K CA -0.572 55.665 56.287 -0.084 0.000 0.817 66 K CB 1.944 34.376 32.500 -0.113 0.000 1.208 66 K HN 0.579 nan 8.250 nan 0.000 0.432 67 G N 2.012 110.700 108.800 -0.187 0.000 2.351 67 G HA2 0.233 4.194 3.960 0.000 0.000 0.287 67 G HA3 0.233 4.194 3.960 0.000 0.000 0.287 67 G C 0.627 175.453 174.900 -0.124 0.000 1.159 67 G CA -0.809 44.217 45.100 -0.123 0.000 0.929 67 G HN 0.467 nan 8.290 nan 0.000 0.435 68 V N 2.334 122.192 119.914 -0.094 0.000 2.287 68 V HA -0.259 3.861 4.120 0.000 0.000 0.248 68 V C 2.753 178.797 176.094 -0.083 0.000 1.053 68 V CA 2.207 64.456 62.300 -0.086 0.000 1.027 68 V CB -0.656 31.124 31.823 -0.072 0.000 0.646 68 V HN 0.835 nan 8.190 nan 0.000 0.447 69 C N -0.112 119.138 119.300 -0.083 0.000 2.544 69 C HA 0.148 4.609 4.460 0.000 0.000 0.280 69 C C 3.056 178.047 174.990 0.000 0.000 1.295 69 C CA 0.352 59.328 59.018 -0.070 0.000 1.702 69 C CB -1.216 26.410 27.740 -0.189 0.000 2.090 69 C HN 0.605 nan 8.230 nan 0.000 0.493 70 A N 0.531 123.382 122.820 0.051 0.000 2.070 70 A HA -0.100 4.220 4.320 0.000 0.000 0.220 70 A C 1.077 178.628 177.584 -0.055 0.000 1.159 70 A CA 1.517 53.577 52.037 0.039 0.000 0.656 70 A CB -0.698 18.323 19.000 0.034 0.000 0.800 70 A HN 0.696 nan 8.150 nan 0.000 0.453 71 N N -1.170 117.461 118.700 -0.115 0.000 2.740 71 N HA -0.149 4.591 4.740 0.000 0.000 0.248 71 N C -0.502 174.843 175.510 -0.274 0.000 1.062 71 N CA 1.103 54.043 53.050 -0.183 0.000 0.704 71 N CB -0.892 37.534 38.487 -0.102 0.000 0.968 71 N HN 0.720 nan 8.380 nan 0.000 0.547 72 R N -0.096 120.194 120.500 -0.350 0.000 2.725 72 R HA 0.387 4.728 4.340 0.000 0.000 0.277 72 R C -1.040 174.977 176.300 -0.472 0.000 0.987 72 R CA -0.680 55.209 56.100 -0.351 0.000 0.901 72 R CB 1.131 31.346 30.300 -0.141 0.000 1.207 72 R HN 0.045 nan 8.270 nan 0.000 0.463 73 Y N 0.934 121.207 120.300 -0.045 0.000 2.361 73 Y HA 0.317 4.867 4.550 0.000 0.000 0.332 73 Y C 0.270 176.140 175.900 -0.050 0.000 1.101 73 Y CA -0.984 57.080 58.100 -0.060 0.000 1.137 73 Y CB 0.942 39.352 38.460 -0.082 0.000 1.207 73 Y HN 0.339 nan 8.280 nan 0.000 0.463 74 L N 3.126 124.407 121.223 0.097 0.000 2.410 74 L HA 0.534 4.875 4.340 0.000 0.000 0.273 74 L C -0.128 176.862 176.870 0.200 0.000 1.144 74 L CA 0.296 55.156 54.840 0.034 0.000 0.863 74 L CB -0.381 41.578 42.059 -0.167 0.000 1.140 74 L HN 0.760 nan 8.230 nan 0.000 0.463 75 A N 6.050 128.971 122.820 0.170 0.000 2.423 75 A HA 0.801 5.121 4.320 0.000 0.000 0.304 75 A C -0.993 176.734 177.584 0.238 0.000 1.104 75 A CA -0.733 51.427 52.037 0.205 0.000 0.757 75 A CB 1.441 20.504 19.000 0.104 0.000 1.313 75 A HN 0.772 nan 8.150 nan 0.000 0.423 76 M N 1.971 121.721 119.600 0.250 0.000 2.253 76 M HA 0.485 4.966 4.480 0.000 0.000 0.314 76 M C -1.043 175.444 176.300 0.311 0.000 1.019 76 M CA -0.300 55.176 55.300 0.294 0.000 0.932 76 M CB 1.519 34.357 32.600 0.397 0.000 1.606 76 M HN 0.561 nan 8.290 nan 0.000 0.430 77 K N 3.178 123.681 120.400 0.173 0.000 2.110 77 K HA 0.227 4.548 4.320 0.000 0.000 0.263 77 K C 0.202 176.666 176.600 -0.227 0.000 0.975 77 K CA -0.597 55.734 56.287 0.073 0.000 0.895 77 K CB 1.331 33.870 32.500 0.065 0.000 1.060 77 K HN 0.885 nan 8.250 nan 0.000 0.448 78 E N 1.486 121.411 120.200 -0.459 0.000 2.200 78 E HA -0.299 4.051 4.350 0.000 0.000 0.211 78 E C 0.709 177.249 176.600 -0.101 0.000 1.048 78 E CA 2.440 58.482 56.400 -0.598 0.000 0.851 78 E CB 0.076 29.706 29.700 -0.116 0.000 0.747 78 E HN 0.694 nan 8.360 nan 0.000 0.462 79 D N -2.219 118.189 120.400 0.013 0.000 2.349 79 D HA 0.056 4.696 4.640 0.000 0.000 0.224 79 D C 1.198 177.464 176.300 -0.057 0.000 1.029 79 D CA 0.833 54.874 54.000 0.067 0.000 0.879 79 D CB 0.433 41.246 40.800 0.022 0.000 0.906 79 D HN 0.332 nan 8.370 nan 0.000 0.528 80 G N -0.061 108.721 108.800 -0.031 0.000 2.195 80 G HA2 -0.291 3.669 3.960 0.000 0.000 0.224 80 G HA3 -0.291 3.669 3.960 0.000 0.000 0.224 80 G C 0.307 175.174 174.900 -0.054 0.000 0.990 80 G CA -0.302 44.559 45.100 -0.398 0.000 0.639 80 G HN 0.411 nan 8.290 nan 0.000 0.514 81 R N 0.101 120.620 120.500 0.032 0.000 2.570 81 R HA 0.476 4.816 4.340 0.000 0.000 0.277 81 R C 0.129 176.427 176.300 -0.003 0.000 1.039 81 R CA 0.157 56.310 56.100 0.089 0.000 1.065 81 R CB 0.340 30.691 30.300 0.084 0.000 0.964 81 R HN 0.259 nan 8.270 nan 0.000 0.428 82 L N 6.387 127.445 121.223 -0.275 0.000 2.305 82 L HA 0.461 4.802 4.340 0.000 0.000 0.284 82 L C -1.159 175.462 176.870 -0.416 0.000 1.013 82 L CA -0.774 53.790 54.840 -0.460 0.000 0.819 82 L CB 1.093 42.635 42.059 -0.862 0.000 1.227 82 L HN 0.524 nan 8.230 nan 0.000 0.417 83 L N 2.910 124.036 121.223 -0.162 0.000 2.600 83 L HA 0.893 5.234 4.340 0.000 0.000 0.257 83 L C -0.929 175.918 176.870 -0.037 0.000 1.048 83 L CA -0.701 54.081 54.840 -0.098 0.000 0.869 83 L CB 1.821 43.859 42.059 -0.035 0.000 1.482 83 L HN 0.403 nan 8.230 nan 0.000 0.408 84 A N 0.846 123.651 122.820 -0.025 0.000 2.249 84 A HA 0.785 5.106 4.320 0.000 0.000 0.314 84 A C -0.172 177.416 177.584 0.007 0.000 1.290 84 A CA -0.157 51.872 52.037 -0.012 0.000 0.893 84 A CB 0.668 19.642 19.000 -0.044 0.000 1.165 84 A HN 0.860 nan 8.150 nan 0.000 0.530 85 S N 1.686 117.410 115.700 0.039 0.000 2.593 85 S HA 0.382 4.852 4.470 0.000 0.000 0.297 85 S C 0.998 175.644 174.600 0.077 0.000 1.112 85 S CA -0.721 57.509 58.200 0.051 0.000 1.043 85 S CB 0.889 64.126 63.200 0.062 0.000 1.054 85 S HN 0.633 nan 8.310 nan 0.000 0.516 86 K N 1.162 121.597 120.400 0.059 0.000 1.984 86 K HA -0.033 4.287 4.320 0.000 0.000 0.209 86 K C 1.234 177.934 176.600 0.166 0.000 1.046 86 K CA 1.108 57.438 56.287 0.073 0.000 0.934 86 K CB -1.069 31.454 32.500 0.040 0.000 0.717 86 K HN 0.900 nan 8.250 nan 0.000 0.438 87 C N 1.861 121.222 119.300 0.101 0.000 2.563 87 C HA 0.206 4.667 4.460 0.000 0.000 0.411 87 C C 0.732 175.731 174.990 0.014 0.000 1.386 87 C CA -1.217 57.840 59.018 0.064 0.000 1.703 87 C CB -0.476 27.282 27.740 0.029 0.000 2.596 87 C HN 0.056 nan 8.230 nan 0.000 0.605 88 V N 5.745 125.618 119.914 -0.067 0.000 2.347 88 V HA 0.659 4.779 4.120 0.000 0.000 0.280 88 V C 0.641 176.646 176.094 -0.149 0.000 1.021 88 V CA 0.362 62.530 62.300 -0.221 0.000 0.847 88 V CB 1.245 32.867 31.823 -0.336 0.000 0.990 88 V HN 1.200 nan 8.190 nan 0.000 0.444 89 T N 0.213 114.651 114.554 -0.194 0.000 2.812 89 T HA 0.352 4.702 4.350 0.000 0.000 0.294 89 T C 0.137 174.750 174.700 -0.146 0.000 1.159 89 T CA -0.722 61.313 62.100 -0.108 0.000 1.008 89 T CB 1.580 70.398 68.868 -0.082 0.000 1.289 89 T HN 0.530 nan 8.240 nan 0.000 0.514 90 D N -0.191 120.210 120.400 0.002 0.000 2.371 90 D HA 0.028 4.668 4.640 0.000 0.000 0.234 90 D C 0.996 177.263 176.300 -0.056 0.000 1.049 90 D CA 0.263 54.343 54.000 0.132 0.000 0.907 90 D CB -0.024 40.827 40.800 0.086 0.000 0.891 90 D HN 0.711 nan 8.370 nan 0.000 0.531 91 E N -0.192 119.909 120.200 -0.165 0.000 2.472 91 E HA 0.034 4.384 4.350 0.000 0.000 0.196 91 E C 0.888 177.334 176.600 -0.256 0.000 1.033 91 E CA -0.001 56.288 56.400 -0.185 0.000 0.886 91 E CB 0.176 29.867 29.700 -0.015 0.000 0.944 91 E HN 0.402 nan 8.360 nan 0.000 0.492 92 C N 1.005 120.061 119.300 -0.407 0.000 2.511 92 C HA 0.111 4.571 4.460 0.000 0.000 0.277 92 C C 0.449 175.150 174.990 -0.482 0.000 1.451 92 C CA -0.340 58.428 59.018 -0.416 0.000 1.735 92 C CB -1.879 25.499 27.740 -0.603 0.000 1.704 92 C HN 0.092 nan 8.230 nan 0.000 0.571 93 F N -0.061 119.686 119.950 -0.338 0.000 2.480 93 F HA 0.638 5.165 4.527 0.001 0.000 0.329 93 F C -0.255 175.000 175.800 -0.909 0.000 1.091 93 F CA -1.269 56.491 58.000 -0.400 0.000 0.972 93 F CB 0.685 39.468 39.000 -0.361 0.000 1.150 93 F HN -0.109 nan 8.300 nan 0.000 0.467 94 F N 2.127 122.083 119.950 0.010 0.000 2.579 94 F HA 0.411 4.938 4.527 0.000 0.000 0.325 94 F C -0.849 174.926 175.800 -0.040 0.000 1.162 94 F CA -1.219 56.777 58.000 -0.007 0.000 0.946 94 F CB 0.841 39.940 39.000 0.166 0.000 1.211 94 F HN 0.165 nan 8.300 nan 0.000 0.447 95 F N 2.174 122.237 119.950 0.189 0.000 2.571 95 F HA 0.111 4.639 4.527 0.002 0.000 0.384 95 F C 0.962 176.854 175.800 0.153 0.000 1.058 95 F CA 0.007 58.083 58.000 0.126 0.000 1.200 95 F CB 0.273 39.302 39.000 0.049 0.000 1.077 95 F HN 0.518 nan 8.300 nan 0.000 0.558 96 E N 3.730 124.121 120.200 0.319 0.000 2.312 96 E HA 0.535 4.885 4.350 0.000 0.000 0.259 96 E C -0.512 176.116 176.600 0.046 0.000 1.122 96 E CA -0.794 55.670 56.400 0.107 0.000 0.922 96 E CB 1.036 30.833 29.700 0.162 0.000 1.109 96 E HN 0.662 nan 8.360 nan 0.000 0.442 97 R N 2.477 122.925 120.500 -0.086 0.000 2.647 97 R HA 0.167 4.508 4.340 0.000 0.000 0.260 97 R C -1.963 174.330 176.300 -0.011 0.000 1.154 97 R CA -0.649 55.449 56.100 -0.003 0.000 1.029 97 R CB 0.677 31.007 30.300 0.050 0.000 1.262 97 R HN 0.483 nan 8.270 nan 0.000 0.437 98 L N 4.242 125.473 121.223 0.015 0.000 2.342 98 L HA 0.302 4.643 4.340 0.000 0.000 0.285 98 L C -0.120 176.769 176.870 0.033 0.000 1.095 98 L CA 0.193 55.047 54.840 0.023 0.000 0.843 98 L CB 0.624 42.695 42.059 0.019 0.000 1.201 98 L HN 0.523 nan 8.230 nan 0.000 0.445 99 E N 1.837 122.068 120.200 0.051 0.000 2.392 99 E HA 0.010 4.360 4.350 0.000 0.000 0.256 99 E C 1.298 177.923 176.600 0.042 0.000 1.145 99 E CA 0.611 57.046 56.400 0.059 0.000 0.929 99 E CB 1.206 30.963 29.700 0.094 0.000 0.998 99 E HN 0.697 nan 8.360 nan 0.000 0.442 100 S N 1.851 117.574 115.700 0.038 0.000 2.420 100 S HA -0.237 4.234 4.470 0.000 0.000 0.237 100 S C 0.916 175.533 174.600 0.028 0.000 1.023 100 S CA 1.753 59.970 58.200 0.028 0.000 0.991 100 S CB -0.280 62.935 63.200 0.025 0.000 0.792 100 S HN 0.531 nan 8.310 nan 0.000 0.488 101 N N 1.149 119.880 118.700 0.053 0.000 2.383 101 N HA 0.144 4.884 4.740 0.000 0.000 0.192 101 N C -0.190 175.313 175.510 -0.013 0.000 1.141 101 N CA 0.311 53.398 53.050 0.062 0.000 0.851 101 N CB -0.677 37.906 38.487 0.161 0.000 0.976 101 N HN 0.327 nan 8.380 nan 0.000 0.465 102 N N -1.516 117.160 118.700 -0.040 0.000 2.776 102 N HA -0.204 4.537 4.740 0.000 0.000 0.249 102 N C -1.498 173.820 175.510 -0.319 0.000 1.111 102 N CA 0.764 53.729 53.050 -0.141 0.000 0.711 102 N CB -1.897 36.503 38.487 -0.145 0.000 1.065 102 N HN 0.487 nan 8.380 nan 0.000 0.556 103 Y N 0.210 120.535 120.300 0.041 0.000 2.509 103 Y HA 0.507 5.057 4.550 -0.000 0.000 0.341 103 Y C 0.900 176.832 175.900 0.054 0.000 1.038 103 Y CA -0.816 57.320 58.100 0.060 0.000 1.089 103 Y CB 1.369 39.851 38.460 0.036 0.000 1.241 103 Y HN -0.071 nan 8.280 nan 0.000 0.468 104 N N -0.250 118.614 118.700 0.274 0.000 2.472 104 N HA 0.664 5.405 4.740 0.000 0.000 0.289 104 N C -1.243 174.286 175.510 0.032 0.000 1.156 104 N CA -0.544 52.559 53.050 0.089 0.000 0.940 104 N CB 1.465 40.029 38.487 0.129 0.000 1.200 104 N HN 0.638 nan 8.380 nan 0.000 0.511 105 T N -1.161 113.220 114.554 -0.288 0.000 2.956 105 T HA 0.417 4.768 4.350 0.000 0.000 0.312 105 T C -1.729 172.780 174.700 -0.319 0.000 1.151 105 T CA -0.667 61.374 62.100 -0.099 0.000 1.024 105 T CB 0.519 69.562 68.868 0.292 0.000 1.140 105 T HN 0.301 nan 8.240 nan 0.000 0.473 106 Y N 1.394 121.923 120.300 0.382 0.000 2.376 106 Y HA 0.676 5.226 4.550 0.001 0.000 0.326 106 Y C 0.498 176.630 175.900 0.388 0.000 0.970 106 Y CA -0.998 57.292 58.100 0.317 0.000 1.248 106 Y CB 1.529 40.013 38.460 0.039 0.000 1.117 106 Y HN 0.776 nan 8.280 nan 0.000 0.476 107 R N 1.202 121.938 120.500 0.394 0.000 2.778 107 R HA 0.613 4.953 4.340 0.000 0.000 0.277 107 R C -0.458 175.981 176.300 0.232 0.000 0.977 107 R CA -0.772 55.353 56.100 0.043 0.000 0.950 107 R CB 1.598 31.667 30.300 -0.384 0.000 1.165 107 R HN 0.595 nan 8.270 nan 0.000 0.474 108 S N 1.859 117.629 115.700 0.116 0.000 2.498 108 S HA 0.029 4.500 4.470 0.000 0.000 0.281 108 S C 1.182 175.690 174.600 -0.154 0.000 1.265 108 S CA -0.136 57.984 58.200 -0.133 0.000 1.071 108 S CB 0.621 63.828 63.200 0.012 0.000 0.894 108 S HN 0.720 nan 8.310 nan 0.000 0.491 109 R N 3.867 124.123 120.500 -0.406 0.000 2.120 109 R HA -0.045 4.295 4.340 0.000 0.000 0.234 109 R C 2.045 178.182 176.300 -0.271 0.000 1.123 109 R CA 1.331 57.181 56.100 -0.416 0.000 0.975 109 R CB -0.072 29.820 30.300 -0.680 0.000 0.866 109 R HN 0.620 nan 8.270 nan 0.000 0.446 110 K N -0.588 119.570 120.400 -0.403 0.000 2.099 110 K HA -0.056 4.265 4.320 0.000 0.000 0.203 110 K C -0.030 176.183 176.600 -0.644 0.000 1.047 110 K CA 0.765 56.694 56.287 -0.596 0.000 0.963 110 K CB 0.257 32.204 32.500 -0.922 0.000 0.759 110 K HN 0.093 nan 8.250 nan 0.000 0.451 111 Y N 1.783 121.955 120.300 -0.213 0.000 2.849 111 Y HA 0.038 4.588 4.550 0.000 0.000 0.356 111 Y C 1.353 177.036 175.900 -0.362 0.000 1.236 111 Y CA -0.288 57.578 58.100 -0.389 0.000 1.508 111 Y CB -0.220 37.997 38.460 -0.405 0.000 1.619 111 Y HN 0.213 nan 8.280 nan 0.000 0.513 112 T N -3.165 111.295 114.554 -0.158 0.000 2.873 112 T HA -0.357 3.994 4.350 0.000 0.000 0.258 112 T C 1.851 176.509 174.700 -0.070 0.000 1.024 112 T CA 2.426 64.477 62.100 -0.081 0.000 1.165 112 T CB -0.375 68.483 68.868 -0.017 0.000 0.827 112 T HN 0.413 nan 8.240 nan 0.000 0.495 113 S N -0.602 115.008 115.700 -0.149 0.000 2.535 113 S HA 0.255 4.726 4.470 0.000 0.000 0.214 113 S C -0.243 174.557 174.600 0.334 0.000 0.980 113 S CA -0.678 57.548 58.200 0.043 0.000 0.907 113 S CB -0.049 63.191 63.200 0.067 0.000 0.790 113 S HN 0.581 nan 8.310 nan 0.000 0.510 114 W N 1.368 122.715 121.300 0.078 0.000 2.365 114 W HA 0.499 5.159 4.660 -0.000 0.000 0.316 114 W C -0.410 176.138 176.519 0.048 0.000 1.164 114 W CA -1.744 55.682 57.345 0.134 0.000 1.204 114 W CB -0.465 29.101 29.460 0.177 0.000 1.213 114 W HN 0.058 nan 8.180 nan 0.000 0.539 115 Y N 0.319 120.887 120.300 0.447 0.000 2.487 115 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 115 Y C 0.360 176.479 175.900 0.366 0.000 1.076 115 Y CA -1.057 57.278 58.100 0.393 0.000 1.115 115 Y CB 1.286 39.924 38.460 0.297 0.000 1.235 115 Y HN -0.056 nan 8.280 nan 0.000 0.468 116 V N 2.843 123.083 119.914 0.542 0.000 2.555 116 V HA 0.646 4.767 4.120 0.000 0.000 0.286 116 V C -0.050 176.345 176.094 0.502 0.000 1.044 116 V CA -0.080 62.437 62.300 0.361 0.000 1.026 116 V CB 0.490 32.359 31.823 0.076 0.000 0.981 116 V HN 0.829 nan 8.190 nan 0.000 0.480 117 A N 5.627 128.686 122.820 0.399 0.000 2.594 117 A HA 0.837 5.157 4.320 0.000 0.000 0.295 117 A C -1.457 176.281 177.584 0.256 0.000 1.071 117 A CA -0.576 51.664 52.037 0.338 0.000 0.685 117 A CB 1.473 20.600 19.000 0.213 0.000 1.285 117 A HN 0.681 nan 8.150 nan 0.000 0.405 118 L N 1.997 123.290 121.223 0.117 0.000 2.356 118 L HA 0.415 4.755 4.340 0.000 0.000 0.277 118 L C 0.007 176.834 176.870 -0.071 0.000 0.996 118 L CA -0.722 54.143 54.840 0.042 0.000 0.822 118 L CB 2.107 44.184 42.059 0.029 0.000 1.256 118 L HN 0.811 nan 8.230 nan 0.000 0.413 119 K N 2.264 122.600 120.400 -0.107 0.000 2.230 119 K HA 0.108 4.429 4.320 0.000 0.000 0.253 119 K C 1.055 177.577 176.600 -0.129 0.000 1.008 119 K CA -0.493 55.721 56.287 -0.121 0.000 0.910 119 K CB 0.737 33.156 32.500 -0.134 0.000 0.994 119 K HN 0.580 nan 8.250 nan 0.000 0.495 120 R N 0.123 120.587 120.500 -0.061 0.000 2.237 120 R HA -0.107 4.234 4.340 0.000 0.000 0.219 120 R C 1.353 177.720 176.300 0.111 0.000 1.080 120 R CA 1.757 57.884 56.100 0.046 0.000 0.995 120 R CB -0.811 29.509 30.300 0.032 0.000 0.875 120 R HN 0.758 nan 8.270 nan 0.000 0.462 121 T N -3.105 111.423 114.554 -0.043 0.000 2.985 121 T HA 0.176 4.527 4.350 0.000 0.000 0.266 121 T C 1.553 176.041 174.700 -0.353 0.000 1.076 121 T CA 0.917 62.986 62.100 -0.052 0.000 1.135 121 T CB 0.210 69.035 68.868 -0.071 0.000 0.890 121 T HN 0.500 nan 8.240 nan 0.000 0.480 122 G N -0.036 108.335 108.800 -0.715 0.000 2.227 122 G HA2 -0.094 3.866 3.960 0.000 0.000 0.168 122 G HA3 -0.094 3.866 3.960 0.000 0.000 0.168 122 G C -0.209 174.376 174.900 -0.526 0.000 1.006 122 G CA -0.519 43.835 45.100 -1.244 0.000 0.684 122 G HN 0.515 nan 8.290 nan 0.000 0.489 123 Q N 0.103 119.707 119.800 -0.327 0.000 2.226 123 Q HA 0.543 4.884 4.340 0.000 0.000 0.256 123 Q C 0.303 176.223 176.000 -0.133 0.000 0.962 123 Q CA -0.862 54.823 55.803 -0.197 0.000 0.887 123 Q CB 1.321 29.921 28.738 -0.230 0.000 1.282 123 Q HN 0.623 nan 8.270 nan 0.000 0.449 124 Y N -0.627 119.626 120.300 -0.079 0.000 2.385 124 Y HA 0.347 4.897 4.550 0.000 0.000 0.346 124 Y C -0.141 175.733 175.900 -0.043 0.000 1.270 124 Y CA -0.512 57.566 58.100 -0.036 0.000 1.472 124 Y CB 0.521 38.980 38.460 -0.001 0.000 1.354 124 Y HN 0.432 nan 8.280 nan 0.000 0.611 125 K N 2.878 123.391 120.400 0.189 0.000 2.203 125 K HA 0.449 4.770 4.320 0.000 0.000 0.251 125 K C -1.082 175.608 176.600 0.150 0.000 0.944 125 K CA -0.796 55.507 56.287 0.027 0.000 0.829 125 K CB 0.990 33.502 32.500 0.021 0.000 1.125 125 K HN 0.908 nan 8.250 nan 0.000 0.430 126 L N 3.773 124.989 121.223 -0.012 0.000 2.559 126 L HA -0.018 4.322 4.340 0.000 0.000 0.274 126 L C 1.595 178.388 176.870 -0.129 0.000 1.205 126 L CA 0.329 55.153 54.840 -0.028 0.000 0.907 126 L CB 0.657 42.626 42.059 -0.151 0.000 1.153 126 L HN 1.094 nan 8.230 nan 0.000 0.490 127 G N 1.604 110.304 108.800 -0.166 0.000 2.469 127 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 127 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 127 G C 1.618 175.924 174.900 -0.990 0.000 1.136 127 G CA 1.040 45.965 45.100 -0.293 0.000 0.759 127 G HN 0.755 nan 8.290 nan 0.000 0.562 128 S N 0.705 115.566 115.700 -1.397 0.000 2.442 128 S HA -0.025 4.445 4.470 0.000 0.000 0.236 128 S C 1.768 176.055 174.600 -0.521 0.000 1.007 128 S CA 1.327 58.668 58.200 -1.432 0.000 0.965 128 S CB -0.126 62.555 63.200 -0.865 0.000 0.773 128 S HN 0.525 nan 8.310 nan 0.000 0.504 129 K N 1.984 122.180 120.400 -0.340 0.000 2.397 129 K HA 0.144 4.464 4.320 0.000 0.000 0.202 129 K C 0.513 177.076 176.600 -0.062 0.000 1.022 129 K CA 0.224 56.425 56.287 -0.143 0.000 1.141 129 K CB 0.220 32.656 32.500 -0.107 0.000 0.857 129 K HN 0.595 nan 8.250 nan 0.000 0.514 130 T N -1.234 113.301 114.554 -0.032 0.000 2.862 130 T HA 0.693 5.044 4.350 0.000 0.000 0.276 130 T C 0.529 175.323 174.700 0.156 0.000 0.974 130 T CA -0.537 61.611 62.100 0.080 0.000 0.966 130 T CB 1.936 70.937 68.868 0.222 0.000 1.072 130 T HN 0.220 nan 8.240 nan 0.000 0.538 131 G N 0.008 108.857 108.800 0.082 0.000 2.355 131 G HA2 0.510 4.470 3.960 0.000 0.000 0.296 131 G HA3 0.510 4.470 3.960 0.000 0.000 0.296 131 G C -3.500 171.292 174.900 -0.180 0.000 1.507 131 G CA -1.141 43.993 45.100 0.058 0.000 0.823 131 G HN 0.649 nan 8.290 nan 0.000 0.569 132 P HA 0.375 nan 4.420 nan 0.000 0.266 132 P C 1.122 178.352 177.300 -0.116 0.000 1.195 132 P CA 1.752 64.737 63.100 -0.191 0.000 0.768 132 P CB 1.129 32.808 31.700 -0.036 0.000 0.838 133 G N 1.196 109.923 108.800 -0.121 0.000 2.213 133 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 133 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 133 G C 0.080 174.920 174.900 -0.101 0.000 0.991 133 G CA -0.323 44.728 45.100 -0.082 0.000 0.629 133 G HN 0.571 nan 8.290 nan 0.000 0.517 134 Q N 0.089 119.806 119.800 -0.138 0.000 2.259 134 Q HA 0.570 4.911 4.340 0.000 0.000 0.249 134 Q C 1.226 177.124 176.000 -0.170 0.000 0.914 134 Q CA -0.382 55.339 55.803 -0.137 0.000 0.904 134 Q CB 1.180 29.839 28.738 -0.132 0.000 1.213 134 Q HN 0.303 nan 8.270 nan 0.000 0.428 135 K N 1.273 121.572 120.400 -0.169 0.000 2.148 135 K HA -0.144 4.176 4.320 0.000 0.000 0.204 135 K C 1.828 178.261 176.600 -0.278 0.000 1.050 135 K CA 1.090 57.240 56.287 -0.228 0.000 0.942 135 K CB -0.048 32.328 32.500 -0.206 0.000 0.724 135 K HN 0.705 nan 8.250 nan 0.000 0.446 136 A N 2.001 124.696 122.820 -0.208 0.000 1.927 136 A HA -0.204 4.117 4.320 0.000 0.000 0.220 136 A C 2.134 179.576 177.584 -0.236 0.000 1.185 136 A CA 1.919 53.838 52.037 -0.197 0.000 0.639 136 A CB -0.857 18.076 19.000 -0.111 0.000 0.820 136 A HN 0.512 nan 8.150 nan 0.000 0.451 137 I N -2.950 117.511 120.570 -0.181 0.000 3.001 137 I HA 0.115 4.285 4.170 0.000 0.000 0.268 137 I C -0.305 175.763 176.117 -0.081 0.000 1.267 137 I CA 0.049 61.306 61.300 -0.072 0.000 1.472 137 I CB -0.169 37.719 38.000 -0.186 0.000 1.089 137 I HN -0.010 nan 8.210 nan 0.000 0.468 138 L N 2.332 123.356 121.223 -0.332 0.000 2.283 138 L HA 0.416 4.757 4.340 0.000 0.000 0.287 138 L C -0.726 175.828 176.870 -0.527 0.000 1.073 138 L CA 0.189 54.824 54.840 -0.342 0.000 0.822 138 L CB -0.267 41.489 42.059 -0.505 0.000 1.186 138 L HN 0.043 nan 8.230 nan 0.000 0.436 139 F N 4.119 124.139 119.950 0.118 0.000 2.546 139 F HA 0.593 5.120 4.527 0.000 0.000 0.320 139 F C -0.166 175.896 175.800 0.436 0.000 1.076 139 F CA -0.904 57.239 58.000 0.238 0.000 0.928 139 F CB 1.889 41.086 39.000 0.327 0.000 1.189 139 F HN 0.136 nan 8.300 nan 0.000 0.465 140 L N 5.710 127.305 121.223 0.620 0.000 2.388 140 L HA 0.608 4.948 4.340 0.000 0.000 0.267 140 L C -2.731 174.384 176.870 0.410 0.000 0.995 140 L CA -2.095 53.031 54.840 0.477 0.000 0.864 140 L CB 1.008 43.354 42.059 0.478 0.000 1.216 140 L HN 0.175 nan 8.230 nan 0.000 0.430 141 P HA 0.419 nan 4.420 nan 0.000 0.275 141 P C -1.168 176.258 177.300 0.211 0.000 1.227 141 P CA -0.070 63.188 63.100 0.264 0.000 0.781 141 P CB 0.977 32.809 31.700 0.220 0.000 0.906 142 M N 0.383 120.105 119.600 0.204 0.000 2.531 142 M HA 0.377 4.857 4.480 0.000 0.000 0.286 142 M C 0.340 176.704 176.300 0.106 0.000 1.232 142 M CA -0.630 54.759 55.300 0.148 0.000 0.877 142 M CB 2.159 34.850 32.600 0.152 0.000 1.726 142 M HN 0.074 nan 8.290 nan 0.000 0.463 143 S N 0.000 115.740 115.700 0.066 0.000 2.498 143 S HA 0.000 4.470 4.470 0.000 0.000 0.327 143 S CA 0.000 58.222 58.200 0.037 0.000 1.107 143 S CB 0.000 63.215 63.200 0.025 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517