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 3fqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.679 174.700 -0.035 0.000 1.109 1 T CA 0.000 62.004 62.100 -0.159 0.000 1.349 1 T CB 0.000 68.560 68.868 -0.514 0.000 0.612 2 L N 2.857 124.102 121.223 0.037 0.000 2.319 2 L HA 0.833 5.172 4.340 -0.001 0.000 0.281 2 L C -0.678 176.272 176.870 0.134 0.000 1.005 2 L CA 0.170 55.060 54.840 0.085 0.000 0.828 2 L CB 1.301 43.437 42.059 0.129 0.000 1.227 2 L HN 0.743 nan 8.230 nan 0.000 0.415 3 S N 4.783 120.551 115.700 0.114 0.000 2.568 3 S HA 0.660 5.129 4.470 -0.001 0.000 0.293 3 S C -0.385 174.404 174.600 0.316 0.000 1.089 3 S CA -0.586 57.760 58.200 0.244 0.000 0.945 3 S CB 1.746 65.150 63.200 0.339 0.000 1.077 3 S HN 0.510 nan 8.310 nan 0.000 0.485 4 I N 2.083 122.865 120.570 0.353 0.000 2.440 4 I HA 0.379 4.548 4.170 -0.001 0.000 0.294 4 I C -1.010 175.382 176.117 0.457 0.000 0.995 4 I CA -0.568 60.971 61.300 0.399 0.000 1.306 4 I CB 1.187 39.356 38.000 0.283 0.000 1.407 4 I HN 0.327 nan 8.210 nan 0.000 0.501 5 L N 8.410 129.926 121.223 0.489 0.000 2.372 5 L HA 0.708 5.048 4.340 -0.001 0.000 0.273 5 L C -1.196 175.843 176.870 0.281 0.000 0.989 5 L CA -0.347 54.727 54.840 0.389 0.000 0.841 5 L CB 1.460 43.733 42.059 0.357 0.000 1.225 5 L HN 0.389 nan 8.230 nan 0.000 0.414 6 V N 4.033 123.990 119.914 0.071 0.000 3.120 6 V HA 0.943 5.062 4.120 -0.001 0.000 0.303 6 V C -1.282 174.752 176.094 -0.099 0.000 1.238 6 V CA 0.051 62.301 62.300 -0.083 0.000 1.008 6 V CB 2.344 33.839 31.823 -0.546 0.000 1.064 6 V HN 1.028 nan 8.190 nan 0.000 0.434 7 A N 3.573 126.378 122.820 -0.026 0.000 2.318 7 A HA 0.950 5.269 4.320 -0.001 0.000 0.317 7 A C -1.001 176.631 177.584 0.080 0.000 1.159 7 A CA -0.176 51.847 52.037 -0.024 0.000 0.799 7 A CB 0.755 19.847 19.000 0.154 0.000 1.194 7 A HN 1.747 nan 8.150 nan 0.000 0.479 8 H N 0.190 119.187 119.070 -0.121 0.000 2.928 8 H HA 0.738 5.293 4.556 -0.001 0.000 0.371 8 H C -0.651 174.560 175.328 -0.195 0.000 1.186 8 H CA -0.633 55.391 56.048 -0.040 0.000 1.134 8 H CB 1.090 30.828 29.762 -0.038 0.000 1.824 8 H HN 0.513 nan 8.280 nan 0.000 0.554 9 D N 1.257 121.737 120.400 0.133 0.000 2.469 9 D HA 0.033 4.673 4.640 -0.001 0.000 0.278 9 D C 1.125 177.562 176.300 0.228 0.000 1.231 9 D CA -0.772 53.251 54.000 0.037 0.000 1.075 9 D CB 0.499 41.398 40.800 0.164 0.000 1.121 9 D HN 0.601 nan 8.370 nan 0.000 0.571 10 L N -1.272 120.043 121.223 0.153 0.000 2.353 10 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 10 L C 1.548 178.511 176.870 0.155 0.000 1.133 10 L CA 1.202 56.127 54.840 0.141 0.000 0.798 10 L CB -0.540 41.570 42.059 0.085 0.000 0.922 10 L HN 0.426 nan 8.230 nan 0.000 0.445 11 Q N -0.872 119.042 119.800 0.190 0.000 2.172 11 Q HA 0.256 4.596 4.340 -0.001 0.000 0.217 11 Q C 0.165 176.341 176.000 0.293 0.000 0.832 11 Q CA -0.316 55.618 55.803 0.218 0.000 1.010 11 Q CB 0.726 29.622 28.738 0.262 0.000 1.133 11 Q HN 0.163 nan 8.270 nan 0.000 0.489 12 R N -0.518 120.096 120.500 0.190 0.000 3.936 12 R HA -0.127 4.212 4.340 -0.001 0.000 0.366 12 R C -0.626 175.743 176.300 0.115 0.000 1.158 12 R CA 0.405 56.554 56.100 0.082 0.000 0.969 12 R CB -2.180 28.164 30.300 0.072 0.000 1.504 12 R HN 0.120 nan 8.270 nan 0.000 0.538 13 V N 2.126 122.014 119.914 -0.042 0.000 2.599 13 V HA -0.034 4.086 4.120 -0.001 0.000 0.300 13 V C 1.827 177.944 176.094 0.038 0.000 1.034 13 V CA 1.370 63.450 62.300 -0.366 0.000 1.115 13 V CB 0.758 32.461 31.823 -0.201 0.000 0.934 13 V HN 0.375 nan 8.190 nan 0.000 0.485 14 I N 1.601 122.137 120.570 -0.057 0.000 4.323 14 I HA 0.675 4.844 4.170 -0.001 0.000 0.328 14 I C 0.723 176.724 176.117 -0.193 0.000 1.310 14 I CA 0.283 61.612 61.300 0.048 0.000 1.186 14 I CB 0.789 38.891 38.000 0.170 0.000 1.130 14 I HN 0.620 nan 8.210 nan 0.000 0.411 15 G N 0.935 109.611 108.800 -0.206 0.000 2.673 15 G HA2 0.562 4.521 3.960 -0.001 0.000 0.292 15 G HA3 0.562 4.521 3.960 -0.001 0.000 0.292 15 G C -2.206 172.665 174.900 -0.049 0.000 1.450 15 G CA -0.497 44.480 45.100 -0.207 0.000 0.837 15 G HN 0.095 nan 8.290 nan 0.000 0.505 16 F N 0.597 120.416 119.950 -0.219 0.000 2.607 16 F HA 0.484 5.010 4.527 -0.001 0.000 0.322 16 F C 0.355 176.090 175.800 -0.108 0.000 1.176 16 F CA -0.441 57.483 58.000 -0.127 0.000 0.977 16 F CB 1.657 40.598 39.000 -0.098 0.000 1.242 16 F HN 0.746 nan 8.300 nan 0.000 0.465 17 E N 4.802 124.587 120.200 -0.693 0.000 2.228 17 E HA -0.319 4.030 4.350 -0.001 0.000 0.213 17 E C -0.132 176.294 176.600 -0.291 0.000 1.282 17 E CA 0.855 56.913 56.400 -0.571 0.000 0.707 17 E CB -1.033 28.196 29.700 -0.784 0.000 1.150 17 E HN 0.813 nan 8.360 nan 0.000 0.362 18 N N -0.883 117.689 118.700 -0.214 0.000 2.800 18 N HA -0.172 4.568 4.740 -0.001 0.000 0.250 18 N C -0.617 174.794 175.510 -0.164 0.000 1.078 18 N CA 1.567 54.522 53.050 -0.159 0.000 0.804 18 N CB -0.473 37.934 38.487 -0.133 0.000 1.135 18 N HN 0.445 nan 8.380 nan 0.000 0.565 19 Q N -0.153 119.537 119.800 -0.184 0.000 2.413 19 Q HA 0.494 4.834 4.340 -0.001 0.000 0.276 19 Q C 0.275 176.083 176.000 -0.320 0.000 1.099 19 Q CA -0.716 54.959 55.803 -0.212 0.000 0.814 19 Q CB 1.625 30.265 28.738 -0.163 0.000 1.379 19 Q HN 0.232 nan 8.270 nan 0.000 0.436 20 L N 2.810 123.768 121.223 -0.442 0.000 2.462 20 L HA 0.103 4.442 4.340 -0.001 0.000 0.272 20 L C -1.327 175.022 176.870 -0.868 0.000 1.166 20 L CA -1.180 53.191 54.840 -0.783 0.000 0.880 20 L CB 0.068 41.638 42.059 -0.815 0.000 1.142 20 L HN 0.359 nan 8.230 nan 0.000 0.473 21 P HA -0.083 nan 4.420 nan 0.000 0.226 21 P C -0.847 176.146 177.300 -0.512 0.000 1.153 21 P CA 0.761 63.482 63.100 -0.631 0.000 0.777 21 P CB 0.113 31.494 31.700 -0.531 0.000 0.794 22 W N -1.685 119.300 121.300 -0.525 0.000 2.850 22 W HA 0.552 5.211 4.660 -0.001 0.000 0.349 22 W C -0.538 175.725 176.519 -0.428 0.000 1.133 22 W CA -0.851 56.246 57.345 -0.415 0.000 1.117 22 W CB 0.207 29.319 29.460 -0.579 0.000 1.442 22 W HN -0.216 nan 8.180 nan 0.000 0.575 23 H N 2.387 121.584 119.070 0.210 0.000 2.685 23 H HA 0.459 5.015 4.556 -0.001 0.000 0.307 23 H C -1.293 174.110 175.328 0.124 0.000 1.017 23 H CA -0.690 55.430 56.048 0.119 0.000 1.237 23 H CB 1.740 31.548 29.762 0.076 0.000 1.409 23 H HN 0.282 nan 8.280 nan 0.000 0.488 24 L N 6.690 128.028 121.223 0.192 0.000 2.481 24 L HA 0.301 4.640 4.340 -0.001 0.000 0.255 24 L C -2.046 174.852 176.870 0.047 0.000 1.192 24 L CA -1.877 52.994 54.840 0.052 0.000 0.924 24 L CB 1.583 43.590 42.059 -0.087 0.000 1.179 24 L HN 0.235 nan 8.230 nan 0.000 0.491 25 P HA -0.128 nan 4.420 nan 0.000 0.217 25 P C 0.978 178.323 177.300 0.076 0.000 1.151 25 P CA 1.223 64.364 63.100 0.067 0.000 0.849 25 P CB 0.319 32.056 31.700 0.063 0.000 0.787 26 N N -0.568 118.180 118.700 0.079 0.000 2.149 26 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 26 N C 1.522 177.171 175.510 0.232 0.000 1.019 26 N CA 1.595 54.745 53.050 0.166 0.000 0.857 26 N CB -1.041 37.616 38.487 0.283 0.000 0.997 26 N HN 0.260 nan 8.380 nan 0.000 0.426 27 D N 0.166 120.675 120.400 0.181 0.000 2.149 27 D HA 0.004 4.643 4.640 -0.001 0.000 0.201 27 D C 1.979 178.410 176.300 0.219 0.000 0.972 27 D CA 0.505 54.669 54.000 0.274 0.000 0.835 27 D CB 0.015 40.904 40.800 0.149 0.000 0.966 27 D HN 0.152 nan 8.370 nan 0.000 0.476 28 L N 0.105 121.410 121.223 0.138 0.000 2.083 28 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 28 L C 2.490 179.401 176.870 0.067 0.000 1.083 28 L CA 1.065 55.965 54.840 0.101 0.000 0.752 28 L CB -0.480 41.624 42.059 0.074 0.000 0.899 28 L HN 0.047 nan 8.230 nan 0.000 0.433 29 K N -0.719 119.720 120.400 0.066 0.000 2.057 29 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 29 K C 2.116 178.707 176.600 -0.015 0.000 1.049 29 K CA 1.618 57.918 56.287 0.022 0.000 0.931 29 K CB -0.371 32.147 32.500 0.030 0.000 0.714 29 K HN 0.280 nan 8.250 nan 0.000 0.440 30 H N 1.137 120.138 119.070 -0.116 0.000 2.319 30 H HA -0.123 4.432 4.556 -0.001 0.000 0.297 30 H C 1.838 177.050 175.328 -0.193 0.000 1.097 30 H CA 1.890 57.798 56.048 -0.233 0.000 1.285 30 H CB -0.253 29.325 29.762 -0.305 0.000 1.368 30 H HN -0.103 nan 8.280 nan 0.000 0.495 31 V N 0.851 120.693 119.914 -0.121 0.000 2.287 31 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 31 V C 2.581 178.518 176.094 -0.263 0.000 1.053 31 V CA 2.293 64.481 62.300 -0.187 0.000 1.027 31 V CB -0.611 31.251 31.823 0.065 0.000 0.646 31 V HN 0.461 nan 8.190 nan 0.000 0.447 32 K N 0.238 120.544 120.400 -0.158 0.000 2.063 32 K HA -0.265 4.054 4.320 -0.001 0.000 0.208 32 K C 2.317 178.805 176.600 -0.187 0.000 1.048 32 K CA 2.005 58.202 56.287 -0.149 0.000 0.928 32 K CB -0.175 32.276 32.500 -0.082 0.000 0.713 32 K HN 0.383 nan 8.250 nan 0.000 0.442 33 K N 0.139 120.413 120.400 -0.209 0.000 2.057 33 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 33 K C 2.025 178.465 176.600 -0.266 0.000 1.050 33 K CA 1.035 57.200 56.287 -0.203 0.000 0.935 33 K CB 0.038 32.420 32.500 -0.196 0.000 0.715 33 K HN 0.036 nan 8.250 nan 0.000 0.439 34 L N 0.513 121.458 121.223 -0.462 0.000 2.109 34 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 34 L C 2.312 178.839 176.870 -0.572 0.000 1.086 34 L CA 1.744 56.210 54.840 -0.624 0.000 0.760 34 L CB -0.372 41.063 42.059 -1.040 0.000 0.910 34 L HN 0.281 nan 8.230 nan 0.000 0.437 35 S N -3.903 111.466 115.700 -0.552 0.000 2.511 35 S HA 0.109 4.579 4.470 -0.001 0.000 0.214 35 S C 0.973 175.512 174.600 -0.101 0.000 0.997 35 S CA -0.286 57.650 58.200 -0.439 0.000 0.908 35 S CB -0.496 62.305 63.200 -0.665 0.000 0.803 35 S HN 0.231 nan 8.310 nan 0.000 0.504 36 T N 2.799 117.283 114.554 -0.116 0.000 2.908 36 T HA 0.448 4.798 4.350 -0.001 0.000 0.301 36 T C 1.292 175.899 174.700 -0.154 0.000 1.019 36 T CA 1.104 63.139 62.100 -0.108 0.000 1.152 36 T CB 0.272 69.078 68.868 -0.103 0.000 0.966 36 T HN 0.994 nan 8.240 nan 0.000 0.540 37 G N 2.480 111.157 108.800 -0.206 0.000 2.162 37 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.260 37 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.260 37 G C 0.046 174.616 174.900 -0.551 0.000 0.976 37 G CA 0.685 45.571 45.100 -0.356 0.000 0.655 37 G HN 0.855 nan 8.290 nan 0.000 0.533 38 H N -1.052 118.022 119.070 0.006 0.000 3.889 38 H HA 0.781 5.336 4.556 -0.001 0.000 0.351 38 H C -0.135 175.211 175.328 0.030 0.000 1.657 38 H CA 0.007 56.089 56.048 0.055 0.000 1.319 38 H CB 0.930 30.788 29.762 0.159 0.000 1.314 38 H HN 0.135 nan 8.280 nan 0.000 0.771 39 T N 1.628 116.313 114.554 0.218 0.000 2.848 39 T HA 0.458 4.807 4.350 -0.001 0.000 0.285 39 T C -0.843 173.917 174.700 0.100 0.000 0.995 39 T CA -0.728 61.429 62.100 0.094 0.000 0.970 39 T CB 0.738 69.641 68.868 0.059 0.000 0.976 39 T HN 0.182 nan 8.240 nan 0.000 0.441 40 L N 2.865 124.080 121.223 -0.013 0.000 2.307 40 L HA 0.729 5.068 4.340 -0.001 0.000 0.284 40 L C -0.577 176.294 176.870 0.002 0.000 1.023 40 L CA -1.103 53.697 54.840 -0.066 0.000 0.810 40 L CB 1.626 43.474 42.059 -0.350 0.000 1.231 40 L HN 0.318 nan 8.230 nan 0.000 0.423 41 V N 4.694 124.649 119.914 0.068 0.000 2.448 41 V HA 0.556 4.675 4.120 -0.001 0.000 0.295 41 V C 0.024 176.171 176.094 0.087 0.000 1.025 41 V CA -0.474 61.850 62.300 0.040 0.000 0.859 41 V CB 1.660 33.485 31.823 0.004 0.000 0.988 41 V HN 0.807 nan 8.190 nan 0.000 0.431 42 M N 3.304 122.936 119.600 0.053 0.000 2.550 42 M HA 0.852 5.331 4.480 -0.001 0.000 0.292 42 M C 0.083 176.368 176.300 -0.026 0.000 1.221 42 M CA -0.549 54.786 55.300 0.058 0.000 0.873 42 M CB 2.168 34.885 32.600 0.196 0.000 1.727 42 M HN 0.593 nan 8.290 nan 0.000 0.459 43 G N 0.979 109.745 108.800 -0.056 0.000 2.606 43 G HA2 0.206 4.165 3.960 -0.001 0.000 0.252 43 G HA3 0.206 4.165 3.960 -0.001 0.000 0.252 43 G C 0.482 175.352 174.900 -0.049 0.000 1.206 43 G CA -0.513 44.541 45.100 -0.078 0.000 0.861 43 G HN 0.935 nan 8.290 nan 0.000 0.561 44 R N 0.424 120.865 120.500 -0.098 0.000 2.091 44 R HA -0.093 4.246 4.340 -0.001 0.000 0.238 44 R C 2.223 178.550 176.300 0.046 0.000 1.136 44 R CA 1.718 57.762 56.100 -0.093 0.000 0.959 44 R CB -0.376 29.825 30.300 -0.165 0.000 0.856 44 R HN 0.634 nan 8.270 nan 0.000 0.437 45 K N -0.736 119.671 120.400 0.011 0.000 2.097 45 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 45 K C 2.096 178.701 176.600 0.008 0.000 1.050 45 K CA 1.830 58.125 56.287 0.013 0.000 0.938 45 K CB -0.114 32.379 32.500 -0.010 0.000 0.718 45 K HN 0.210 nan 8.250 nan 0.000 0.442 46 T N 1.239 115.796 114.554 0.005 0.000 2.746 46 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 46 T C 1.476 176.207 174.700 0.052 0.000 1.039 46 T CA 1.277 63.374 62.100 -0.004 0.000 1.142 46 T CB -0.339 68.514 68.868 -0.025 0.000 0.866 46 T HN 0.230 nan 8.240 nan 0.000 0.444 47 F N 2.206 122.161 119.950 0.008 0.000 2.134 47 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 47 F C 2.333 178.173 175.800 0.067 0.000 1.097 47 F CA 1.205 59.240 58.000 0.058 0.000 1.264 47 F CB -0.068 38.979 39.000 0.079 0.000 1.001 47 F HN 0.006 nan 8.300 nan 0.000 0.479 48 E N 0.215 120.402 120.200 -0.022 0.000 2.268 48 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 48 E C 2.390 178.889 176.600 -0.169 0.000 0.995 48 E CA 1.125 57.460 56.400 -0.107 0.000 0.836 48 E CB -0.580 29.162 29.700 0.070 0.000 0.763 48 E HN 0.559 nan 8.360 nan 0.000 0.491 49 S N 0.738 116.352 115.700 -0.143 0.000 2.428 49 S HA -0.086 4.383 4.470 -0.001 0.000 0.230 49 S C 2.120 176.617 174.600 -0.172 0.000 1.014 49 S CA 0.853 58.969 58.200 -0.139 0.000 0.957 49 S CB -0.528 62.599 63.200 -0.121 0.000 0.784 49 S HN 0.436 nan 8.310 nan 0.000 0.499 50 I N -2.701 117.726 120.570 -0.240 0.000 3.081 50 I HA 0.508 4.677 4.170 -0.001 0.000 0.274 50 I C 2.066 177.991 176.117 -0.321 0.000 1.178 50 I CA 0.447 61.607 61.300 -0.234 0.000 1.460 50 I CB -0.786 37.124 38.000 -0.150 0.000 1.137 50 I HN 0.385 nan 8.210 nan 0.000 0.443 51 G N 1.485 109.941 108.800 -0.573 0.000 2.267 51 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.257 51 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.257 51 G C 0.246 174.906 174.900 -0.399 0.000 0.998 51 G CA 0.549 45.367 45.100 -0.470 0.000 0.620 51 G HN 0.516 nan 8.290 nan 0.000 0.529 52 K N 0.571 120.767 120.400 -0.339 0.000 2.532 52 K HA 0.502 4.821 4.320 -0.001 0.000 0.265 52 K C -2.747 173.955 176.600 0.170 0.000 0.948 52 K CA -1.840 54.452 56.287 0.009 0.000 0.842 52 K CB 3.156 35.664 32.500 0.013 0.000 1.392 52 K HN 0.004 nan 8.250 nan 0.000 0.436 53 P HA 0.088 nan 4.420 nan 0.000 0.272 53 P C -0.638 176.737 177.300 0.125 0.000 1.223 53 P CA -0.205 63.068 63.100 0.289 0.000 0.784 53 P CB 0.615 32.425 31.700 0.183 0.000 0.923 54 L N 3.600 124.871 121.223 0.080 0.000 2.349 54 L HA 0.284 4.623 4.340 -0.001 0.000 0.275 54 L C -1.860 175.003 176.870 -0.011 0.000 1.115 54 L CA -1.997 52.852 54.840 0.015 0.000 0.820 54 L CB 0.391 42.431 42.059 -0.032 0.000 1.135 54 L HN 0.231 nan 8.230 nan 0.000 0.445 55 P HA 0.106 nan 4.420 nan 0.000 0.272 55 P C -0.485 176.789 177.300 -0.043 0.000 1.230 55 P CA -0.190 62.897 63.100 -0.022 0.000 0.788 55 P CB 0.285 31.974 31.700 -0.018 0.000 0.949 56 N N -1.427 117.247 118.700 -0.043 0.000 2.776 56 N HA -0.205 4.535 4.740 -0.001 0.000 0.250 56 N C -0.098 175.367 175.510 -0.075 0.000 1.112 56 N CA 0.451 53.467 53.050 -0.057 0.000 0.733 56 N CB -1.065 37.386 38.487 -0.060 0.000 1.097 56 N HN 0.614 nan 8.380 nan 0.000 0.558 57 R N -1.289 119.171 120.500 -0.067 0.000 2.712 57 R HA 0.415 4.755 4.340 -0.001 0.000 0.272 57 R C -1.482 174.788 176.300 -0.050 0.000 1.032 57 R CA -1.028 55.031 56.100 -0.069 0.000 0.874 57 R CB 1.098 31.346 30.300 -0.088 0.000 1.256 57 R HN -0.064 nan 8.270 nan 0.000 0.468 58 R N 1.436 121.915 120.500 -0.036 0.000 2.389 58 R HA 0.211 4.550 4.340 -0.001 0.000 0.295 58 R C -0.796 175.481 176.300 -0.038 0.000 1.075 58 R CA -0.116 55.966 56.100 -0.030 0.000 1.005 58 R CB 0.538 30.827 30.300 -0.017 0.000 0.987 58 R HN 0.565 nan 8.270 nan 0.000 0.452 59 N N 3.136 121.813 118.700 -0.038 0.000 2.476 59 N HA 0.182 4.921 4.740 -0.001 0.000 0.257 59 N C -1.069 174.400 175.510 -0.068 0.000 0.970 59 N CA -0.333 52.694 53.050 -0.038 0.000 0.938 59 N CB 2.232 40.720 38.487 0.002 0.000 1.144 59 N HN 0.162 nan 8.380 nan 0.000 0.500 60 V N 2.874 122.748 119.914 -0.067 0.000 2.417 60 V HA 0.362 4.481 4.120 -0.001 0.000 0.291 60 V C 0.121 176.139 176.094 -0.125 0.000 1.024 60 V CA -0.701 61.541 62.300 -0.097 0.000 0.861 60 V CB 1.926 33.703 31.823 -0.077 0.000 0.985 60 V HN 0.267 nan 8.190 nan 0.000 0.436 61 V N 6.032 125.822 119.914 -0.206 0.000 2.417 61 V HA 0.434 4.554 4.120 -0.001 0.000 0.291 61 V C -0.350 175.556 176.094 -0.312 0.000 1.024 61 V CA -0.663 61.470 62.300 -0.278 0.000 0.861 61 V CB 1.774 33.312 31.823 -0.474 0.000 0.985 61 V HN 0.682 nan 8.190 nan 0.000 0.436 62 L N 5.246 126.319 121.223 -0.249 0.000 2.265 62 L HA 0.793 5.133 4.340 -0.001 0.000 0.288 62 L C -0.035 176.688 176.870 -0.245 0.000 1.058 62 L CA 1.049 55.754 54.840 -0.226 0.000 0.809 62 L CB 1.216 43.188 42.059 -0.145 0.000 1.179 62 L HN 0.852 nan 8.230 nan 0.000 0.429 63 T N 1.333 115.750 114.554 -0.229 0.000 2.889 63 T HA 0.323 4.672 4.350 -0.001 0.000 0.315 63 T C 0.635 175.374 174.700 0.066 0.000 1.291 63 T CA 0.076 62.081 62.100 -0.157 0.000 1.028 63 T CB 1.283 69.934 68.868 -0.361 0.000 1.235 63 T HN 0.687 nan 8.240 nan 0.000 0.491 64 S N 1.555 117.288 115.700 0.056 0.000 2.558 64 S HA 0.119 4.588 4.470 -0.001 0.000 0.217 64 S C 0.477 175.113 174.600 0.060 0.000 0.975 64 S CA 0.037 58.283 58.200 0.077 0.000 0.912 64 S CB -0.136 63.077 63.200 0.021 0.000 0.776 64 S HN 0.697 nan 8.310 nan 0.000 0.526 65 D N 3.212 123.672 120.400 0.100 0.000 2.346 65 D HA 0.116 4.756 4.640 -0.001 0.000 0.260 65 D C 1.376 177.782 176.300 0.177 0.000 1.252 65 D CA 0.420 54.495 54.000 0.126 0.000 0.895 65 D CB 1.399 42.310 40.800 0.186 0.000 1.097 65 D HN 0.381 nan 8.370 nan 0.000 0.489 66 T N 0.029 114.608 114.554 0.042 0.000 3.072 66 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 66 T C 1.559 176.314 174.700 0.091 0.000 1.127 66 T CA 0.469 62.565 62.100 -0.007 0.000 1.107 66 T CB 0.117 68.932 68.868 -0.088 0.000 0.910 66 T HN 0.146 nan 8.240 nan 0.000 0.513 67 S N 0.216 115.985 115.700 0.114 0.000 2.503 67 S HA 0.325 4.794 4.470 -0.001 0.000 0.215 67 S C 0.211 174.883 174.600 0.120 0.000 1.003 67 S CA -0.763 57.493 58.200 0.092 0.000 0.910 67 S CB -0.419 62.816 63.200 0.058 0.000 0.790 67 S HN 0.621 nan 8.310 nan 0.000 0.514 68 F N 4.095 124.076 119.950 0.051 0.000 2.593 68 F HA 0.113 4.640 4.527 -0.001 0.000 0.393 68 F C 0.403 176.208 175.800 0.008 0.000 1.037 68 F CA 0.414 58.434 58.000 0.032 0.000 1.195 68 F CB 0.191 39.211 39.000 0.033 0.000 1.034 68 F HN 0.027 nan 8.300 nan 0.000 0.552 69 N N 5.381 123.807 118.700 -0.457 0.000 2.503 69 N HA 0.379 5.118 4.740 -0.001 0.000 0.287 69 N C -2.134 173.133 175.510 -0.404 0.000 1.096 69 N CA -0.320 52.558 53.050 -0.286 0.000 0.936 69 N CB 1.956 40.373 38.487 -0.116 0.000 1.570 69 N HN 0.377 nan 8.380 nan 0.000 0.504 70 V N 2.150 121.877 119.914 -0.311 0.000 2.686 70 V HA 0.297 4.416 4.120 -0.001 0.000 0.306 70 V C 0.024 176.065 176.094 -0.089 0.000 1.065 70 V CA -0.896 61.283 62.300 -0.203 0.000 0.894 70 V CB 1.963 33.670 31.823 -0.192 0.000 1.004 70 V HN 0.518 nan 8.190 nan 0.000 0.424 71 E N 2.488 122.660 120.200 -0.046 0.000 2.558 71 E HA 0.226 4.575 4.350 -0.001 0.000 0.255 71 E C 1.260 177.860 176.600 -0.001 0.000 0.968 71 E CA 1.505 57.893 56.400 -0.020 0.000 0.939 71 E CB 0.810 30.504 29.700 -0.010 0.000 0.921 71 E HN 1.178 nan 8.360 nan 0.000 0.477 72 G N 2.143 110.938 108.800 -0.009 0.000 2.176 72 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.253 72 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.253 72 G C 0.053 174.943 174.900 -0.018 0.000 0.979 72 G CA 0.230 45.328 45.100 -0.002 0.000 0.641 72 G HN 0.405 nan 8.290 nan 0.000 0.530 73 V N 1.191 121.075 119.914 -0.050 0.000 2.540 73 V HA 0.560 4.679 4.120 -0.001 0.000 0.302 73 V C -0.847 175.203 176.094 -0.073 0.000 1.035 73 V CA -1.074 61.166 62.300 -0.100 0.000 0.873 73 V CB 1.956 33.643 31.823 -0.226 0.000 0.992 73 V HN 0.210 nan 8.190 nan 0.000 0.428 74 D N 3.010 123.363 120.400 -0.078 0.000 2.198 74 D HA 0.493 5.132 4.640 -0.001 0.000 0.245 74 D C -0.385 175.853 176.300 -0.103 0.000 1.079 74 D CA -0.104 53.854 54.000 -0.069 0.000 0.854 74 D CB 2.269 43.033 40.800 -0.060 0.000 1.148 74 D HN 0.234 nan 8.370 nan 0.000 0.456 75 V N 3.086 122.938 119.914 -0.105 0.000 2.472 75 V HA 0.504 4.624 4.120 -0.001 0.000 0.290 75 V C 0.524 176.430 176.094 -0.313 0.000 1.037 75 V CA -0.754 61.423 62.300 -0.205 0.000 0.908 75 V CB 1.239 32.978 31.823 -0.140 0.000 0.985 75 V HN 0.404 nan 8.190 nan 0.000 0.454 76 I N 0.471 120.804 120.570 -0.396 0.000 2.892 76 I HA 0.608 4.778 4.170 -0.001 0.000 0.306 76 I C 0.103 175.921 176.117 -0.499 0.000 1.078 76 I CA -0.604 60.468 61.300 -0.380 0.000 1.032 76 I CB 2.416 40.301 38.000 -0.192 0.000 1.229 76 I HN 0.494 nan 8.210 nan 0.000 0.435 77 H N 2.130 121.169 119.070 -0.051 0.000 3.058 77 H HA 0.313 4.868 4.556 -0.001 0.000 0.266 77 H C -0.083 175.222 175.328 -0.038 0.000 1.135 77 H CA 0.233 56.253 56.048 -0.047 0.000 1.174 77 H CB 0.700 30.445 29.762 -0.027 0.000 1.581 77 H HN 0.781 nan 8.280 nan 0.000 0.553 78 S N -0.691 115.031 115.700 0.037 0.000 2.579 78 S HA 0.331 4.801 4.470 -0.001 0.000 0.272 78 S C 0.830 175.416 174.600 -0.025 0.000 1.141 78 S CA -0.741 57.471 58.200 0.020 0.000 0.843 78 S CB 1.300 64.526 63.200 0.044 0.000 1.122 78 S HN -0.007 nan 8.310 nan 0.000 0.468 79 I N 1.466 122.023 120.570 -0.022 0.000 2.264 79 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 79 I C 2.170 178.224 176.117 -0.104 0.000 1.111 79 I CA 1.363 62.621 61.300 -0.070 0.000 1.382 79 I CB -0.242 37.750 38.000 -0.013 0.000 1.060 79 I HN 0.728 nan 8.210 nan 0.000 0.418 80 E N 0.509 120.738 120.200 0.048 0.000 2.209 80 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 80 E C 1.509 178.161 176.600 0.087 0.000 0.993 80 E CA 1.091 57.598 56.400 0.179 0.000 0.819 80 E CB -0.552 29.246 29.700 0.163 0.000 0.745 80 E HN 0.548 nan 8.360 nan 0.000 0.477 81 D N 0.862 121.257 120.400 -0.008 0.000 2.218 81 D HA -0.086 4.553 4.640 -0.001 0.000 0.204 81 D C 2.080 178.328 176.300 -0.087 0.000 0.976 81 D CA 0.492 54.475 54.000 -0.028 0.000 0.853 81 D CB -0.198 40.577 40.800 -0.043 0.000 0.939 81 D HN 0.264 nan 8.370 nan 0.000 0.481 82 I N 0.267 120.703 120.570 -0.222 0.000 2.264 82 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 82 I C 1.778 177.748 176.117 -0.244 0.000 1.111 82 I CA 1.012 62.134 61.300 -0.297 0.000 1.382 82 I CB -0.326 37.399 38.000 -0.457 0.000 1.060 82 I HN 0.012 nan 8.210 nan 0.000 0.418 83 Y N 0.323 120.631 120.300 0.014 0.000 2.574 83 Y HA -0.151 4.399 4.550 -0.000 0.000 0.294 83 Y C 2.215 178.121 175.900 0.010 0.000 1.142 83 Y CA 0.511 58.620 58.100 0.014 0.000 1.314 83 Y CB -0.588 37.881 38.460 0.014 0.000 0.991 83 Y HN 0.209 nan 8.280 nan 0.000 0.555 84 Q N -0.186 119.677 119.800 0.105 0.000 2.319 84 Q HA 0.220 4.560 4.340 -0.001 0.000 0.202 84 Q C -0.207 175.815 176.000 0.036 0.000 0.896 84 Q CA 0.087 55.930 55.803 0.067 0.000 0.942 84 Q CB 0.199 28.968 28.738 0.052 0.000 1.083 84 Q HN 0.378 nan 8.270 nan 0.000 0.510 85 L N 3.170 124.405 121.223 0.020 0.000 2.360 85 L HA 0.255 4.594 4.340 -0.001 0.000 0.276 85 L C -1.837 175.050 176.870 0.027 0.000 1.121 85 L CA -1.653 53.194 54.840 0.011 0.000 0.845 85 L CB 0.102 42.156 42.059 -0.009 0.000 1.143 85 L HN 0.042 nan 8.230 nan 0.000 0.452 86 P HA 0.357 nan 4.420 nan 0.000 0.276 86 P C 0.268 177.598 177.300 0.049 0.000 1.244 86 P CA 0.200 63.320 63.100 0.034 0.000 0.801 86 P CB 1.401 33.118 31.700 0.028 0.000 1.006 87 G N 0.567 109.400 108.800 0.055 0.000 2.584 87 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.229 87 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.229 87 G C -0.883 174.073 174.900 0.093 0.000 1.320 87 G CA -0.320 44.835 45.100 0.091 0.000 0.891 87 G HN 0.934 nan 8.290 nan 0.000 0.573 88 H N -0.468 118.602 119.070 -0.001 0.000 2.800 88 H HA 0.495 5.050 4.556 -0.000 0.000 0.291 88 H C -0.092 175.092 175.328 -0.241 0.000 1.076 88 H CA -0.449 55.471 56.048 -0.213 0.000 1.452 88 H CB 0.569 30.072 29.762 -0.431 0.000 1.461 88 H HN 0.405 nan 8.280 nan 0.000 0.488 89 V N 7.175 127.043 119.914 -0.077 0.000 2.417 89 V HA 0.191 4.311 4.120 -0.001 0.000 0.291 89 V C -0.685 175.249 176.094 -0.266 0.000 1.024 89 V CA -0.554 61.682 62.300 -0.106 0.000 0.861 89 V CB 1.066 32.881 31.823 -0.013 0.000 0.985 89 V HN 0.596 nan 8.190 nan 0.000 0.436 90 F N 4.701 124.643 119.950 -0.013 0.000 2.426 90 F HA 0.534 5.061 4.527 -0.000 0.000 0.348 90 F C 0.255 176.124 175.800 0.116 0.000 1.124 90 F CA -0.878 57.140 58.000 0.030 0.000 1.008 90 F CB 1.344 40.301 39.000 -0.073 0.000 1.139 90 F HN 0.211 nan 8.300 nan 0.000 0.452 91 I N 4.485 125.263 120.570 0.347 0.000 2.517 91 I HA -0.059 4.110 4.170 -0.001 0.000 0.285 91 I C 0.485 176.884 176.117 0.470 0.000 1.106 91 I CA 0.564 62.053 61.300 0.315 0.000 1.402 91 I CB -0.236 37.940 38.000 0.294 0.000 1.399 91 I HN 0.754 nan 8.210 nan 0.000 0.535 92 F N 4.213 124.224 119.950 0.101 0.000 2.706 92 F HA 0.461 4.987 4.527 -0.001 0.000 0.308 92 F C 0.951 176.751 175.800 0.001 0.000 1.095 92 F CA 0.335 58.406 58.000 0.118 0.000 1.244 92 F CB 0.914 39.960 39.000 0.076 0.000 1.063 92 F HN 0.624 nan 8.300 nan 0.000 0.582 93 G N 0.117 108.688 108.800 -0.380 0.000 2.339 93 G HA2 0.311 4.270 3.960 -0.001 0.000 0.381 93 G HA3 0.311 4.270 3.960 -0.001 0.000 0.381 93 G C -0.632 174.018 174.900 -0.417 0.000 1.400 93 G CA -0.574 44.135 45.100 -0.652 0.000 1.002 93 G HN 0.384 nan 8.290 nan 0.000 0.633 94 G N -1.375 107.233 108.800 -0.319 0.000 3.099 94 G HA2 0.521 4.480 3.960 -0.001 0.000 0.151 94 G HA3 0.521 4.480 3.960 -0.001 0.000 0.151 94 G C 1.069 175.892 174.900 -0.128 0.000 1.265 94 G CA 1.026 45.992 45.100 -0.224 0.000 0.981 94 G HN 0.958 nan 8.290 nan 0.000 0.601 95 Q N -0.617 119.237 119.800 0.090 0.000 2.077 95 Q HA -0.190 4.149 4.340 -0.001 0.000 0.206 95 Q C 2.570 178.624 176.000 0.090 0.000 0.989 95 Q CA 3.220 59.132 55.803 0.182 0.000 0.853 95 Q CB -0.622 28.220 28.738 0.174 0.000 0.907 95 Q HN 0.639 nan 8.270 nan 0.000 0.418 96 T N -0.502 114.067 114.554 0.024 0.000 2.708 96 T HA -0.192 4.158 4.350 -0.001 0.000 0.266 96 T C 1.824 176.516 174.700 -0.013 0.000 1.037 96 T CA 1.251 63.355 62.100 0.007 0.000 1.146 96 T CB -0.527 68.337 68.868 -0.007 0.000 0.865 96 T HN 0.281 nan 8.240 nan 0.000 0.435 97 L N 0.060 121.238 121.223 -0.076 0.000 2.046 97 L HA 0.059 4.398 4.340 -0.001 0.000 0.208 97 L C 2.403 179.256 176.870 -0.029 0.000 1.077 97 L CA 1.533 56.315 54.840 -0.097 0.000 0.747 97 L CB -1.153 40.796 42.059 -0.183 0.000 0.896 97 L HN 0.247 nan 8.230 nan 0.000 0.432 98 Y N 0.418 120.737 120.300 0.032 0.000 2.181 98 Y HA -0.218 4.331 4.550 -0.001 0.000 0.288 98 Y C 2.596 178.439 175.900 -0.094 0.000 1.146 98 Y CA 1.550 59.643 58.100 -0.013 0.000 1.164 98 Y CB -0.759 37.680 38.460 -0.035 0.000 0.982 98 Y HN 0.350 nan 8.280 nan 0.000 0.515 99 E N -0.073 120.171 120.200 0.072 0.000 2.110 99 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 99 E C 1.890 178.510 176.600 0.034 0.000 0.988 99 E CA 1.426 57.835 56.400 0.016 0.000 0.804 99 E CB -0.151 29.559 29.700 0.017 0.000 0.745 99 E HN 0.609 nan 8.360 nan 0.000 0.458 100 E N -0.493 119.734 120.200 0.044 0.000 2.216 100 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 100 E C 1.579 178.226 176.600 0.078 0.000 0.988 100 E CA 0.614 57.044 56.400 0.049 0.000 0.834 100 E CB 0.227 29.945 29.700 0.030 0.000 0.772 100 E HN 0.193 nan 8.360 nan 0.000 0.479 101 M N -0.346 119.314 119.600 0.100 0.000 2.421 101 M HA 0.150 4.629 4.480 -0.001 0.000 0.258 101 M C 2.040 178.443 176.300 0.172 0.000 1.122 101 M CA 0.146 55.530 55.300 0.140 0.000 1.078 101 M CB -0.098 32.590 32.600 0.146 0.000 1.380 101 M HN 0.099 nan 8.290 nan 0.000 0.499 102 I N 1.334 121.988 120.570 0.139 0.000 2.264 102 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 102 I C 1.199 177.457 176.117 0.236 0.000 1.111 102 I CA 1.671 63.061 61.300 0.151 0.000 1.382 102 I CB 0.071 38.072 38.000 0.000 0.000 1.060 102 I HN 0.155 nan 8.210 nan 0.000 0.418 103 D N 0.597 121.099 120.400 0.170 0.000 2.363 103 D HA -0.073 4.567 4.640 -0.001 0.000 0.220 103 D C 1.767 178.149 176.300 0.137 0.000 0.994 103 D CA 0.586 54.674 54.000 0.147 0.000 0.890 103 D CB 0.097 40.952 40.800 0.092 0.000 0.906 103 D HN 0.395 nan 8.370 nan 0.000 0.530 104 K N 0.191 120.698 120.400 0.177 0.000 2.335 104 K HA 0.102 4.421 4.320 -0.001 0.000 0.195 104 K C 1.023 177.747 176.600 0.207 0.000 1.058 104 K CA 0.082 56.480 56.287 0.186 0.000 0.988 104 K CB 0.460 33.116 32.500 0.260 0.000 0.880 104 K HN 0.112 nan 8.250 nan 0.000 0.513 105 V N 0.792 120.855 119.914 0.249 0.000 2.881 105 V HA 0.128 4.248 4.120 -0.001 0.000 0.303 105 V C 0.861 177.112 176.094 0.261 0.000 1.070 105 V CA -0.258 62.197 62.300 0.259 0.000 1.074 105 V CB 0.886 32.877 31.823 0.279 0.000 1.012 105 V HN -0.011 nan 8.190 nan 0.000 0.482 106 D N 1.999 122.524 120.400 0.210 0.000 2.117 106 D HA 0.007 4.647 4.640 -0.001 0.000 0.198 106 D C 0.430 176.890 176.300 0.267 0.000 0.982 106 D CA 2.038 56.140 54.000 0.171 0.000 0.828 106 D CB 0.030 40.898 40.800 0.114 0.000 0.967 106 D HN 1.026 nan 8.370 nan 0.000 0.464 107 D N -1.395 119.194 120.400 0.315 0.000 2.665 107 D HA 0.331 4.970 4.640 -0.001 0.000 0.287 107 D C -0.893 175.510 176.300 0.171 0.000 1.266 107 D CA -0.644 53.541 54.000 0.309 0.000 0.830 107 D CB 1.087 42.017 40.800 0.218 0.000 1.356 107 D HN -0.171 nan 8.370 nan 0.000 0.437 108 M N 0.189 119.773 119.600 -0.027 0.000 2.326 108 M HA 0.343 4.823 4.480 -0.001 0.000 0.292 108 M C -1.624 174.604 176.300 -0.121 0.000 1.081 108 M CA -0.685 54.548 55.300 -0.112 0.000 0.919 108 M CB 2.636 34.957 32.600 -0.464 0.000 1.634 108 M HN 0.312 nan 8.290 nan 0.000 0.451 109 Y N 3.659 124.047 120.300 0.147 0.000 2.417 109 Y HA 0.563 5.113 4.550 -0.001 0.000 0.336 109 Y C -0.249 175.691 175.900 0.067 0.000 0.961 109 Y CA -0.343 57.860 58.100 0.172 0.000 1.215 109 Y CB 0.744 39.318 38.460 0.190 0.000 1.120 109 Y HN 0.499 nan 8.280 nan 0.000 0.499 110 I N 3.089 123.714 120.570 0.091 0.000 2.406 110 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 110 I C -0.355 175.718 176.117 -0.073 0.000 0.999 110 I CA -0.648 60.584 61.300 -0.113 0.000 1.124 110 I CB 1.919 39.747 38.000 -0.287 0.000 1.289 110 I HN 0.443 nan 8.210 nan 0.000 0.441 111 T N 5.730 120.198 114.554 -0.143 0.000 2.738 111 T HA 0.283 4.633 4.350 -0.001 0.000 0.298 111 T C 0.028 174.455 174.700 -0.455 0.000 0.962 111 T CA -0.406 61.538 62.100 -0.261 0.000 0.972 111 T CB 0.790 69.551 68.868 -0.178 0.000 0.928 111 T HN 0.180 nan 8.240 nan 0.000 0.474 112 V N 5.823 125.469 119.914 -0.447 0.000 2.408 112 V HA 0.234 4.353 4.120 -0.001 0.000 0.267 112 V C 0.408 176.256 176.094 -0.409 0.000 1.047 112 V CA -0.712 61.306 62.300 -0.469 0.000 0.937 112 V CB 0.240 31.899 31.823 -0.274 0.000 0.999 112 V HN 0.715 nan 8.190 nan 0.000 0.472 113 I N 5.072 125.350 120.570 -0.487 0.000 2.312 113 I HA 0.266 4.435 4.170 -0.001 0.000 0.291 113 I C 0.795 176.773 176.117 -0.231 0.000 1.031 113 I CA -0.209 60.793 61.300 -0.496 0.000 1.293 113 I CB 1.174 38.544 38.000 -1.050 0.000 1.403 113 I HN 0.614 nan 8.210 nan 0.000 0.484 114 E N 6.052 126.170 120.200 -0.137 0.000 2.392 114 E HA 0.366 4.715 4.350 -0.001 0.000 0.307 114 E C 0.567 177.161 176.600 -0.011 0.000 1.505 114 E CA -0.126 56.235 56.400 -0.064 0.000 1.716 114 E CB 0.530 30.187 29.700 -0.072 0.000 1.450 114 E HN 0.815 nan 8.360 nan 0.000 0.484 115 G N 0.373 109.204 108.800 0.051 0.000 2.708 115 G HA2 0.528 4.487 3.960 -0.001 0.000 0.289 115 G HA3 0.528 4.487 3.960 -0.001 0.000 0.289 115 G C -1.046 173.910 174.900 0.093 0.000 1.416 115 G CA -0.830 44.295 45.100 0.043 0.000 0.829 115 G HN 0.002 nan 8.290 nan 0.000 0.480 116 K N 0.628 120.985 120.400 -0.072 0.000 2.521 116 K HA 0.443 4.762 4.320 -0.001 0.000 0.248 116 K C -1.379 175.160 176.600 -0.101 0.000 0.978 116 K CA -0.232 56.064 56.287 0.015 0.000 0.947 116 K CB 1.474 33.969 32.500 -0.009 0.000 1.165 116 K HN 0.309 nan 8.250 nan 0.000 0.445 117 F N 0.913 120.897 119.950 0.057 0.000 2.440 117 F HA 0.419 4.946 4.527 -0.001 0.000 0.328 117 F C 0.927 176.700 175.800 -0.045 0.000 1.070 117 F CA -1.060 56.959 58.000 0.033 0.000 1.011 117 F CB 1.132 40.218 39.000 0.143 0.000 1.226 117 F HN 0.273 nan 8.300 nan 0.000 0.491 118 R N 0.942 121.444 120.500 0.002 0.000 2.401 118 R HA 0.521 4.860 4.340 -0.001 0.000 0.299 118 R C -0.366 175.793 176.300 -0.235 0.000 1.064 118 R CA 0.050 56.032 56.100 -0.197 0.000 1.000 118 R CB 0.100 30.107 30.300 -0.489 0.000 0.973 118 R HN 0.869 nan 8.270 nan 0.000 0.438 119 G N 1.767 110.538 108.800 -0.048 0.000 2.642 119 G HA2 0.258 4.217 3.960 -0.001 0.000 0.293 119 G HA3 0.258 4.217 3.960 -0.001 0.000 0.293 119 G C -0.973 174.098 174.900 0.285 0.000 1.341 119 G CA -0.590 44.545 45.100 0.058 0.000 0.916 119 G HN 0.738 nan 8.290 nan 0.000 0.474 120 D N -1.810 118.763 120.400 0.290 0.000 2.520 120 D HA 0.200 4.840 4.640 -0.001 0.000 0.223 120 D C 0.277 176.723 176.300 0.243 0.000 1.186 120 D CA -0.022 54.158 54.000 0.300 0.000 0.821 120 D CB 0.801 41.730 40.800 0.214 0.000 1.072 120 D HN 0.280 nan 8.370 nan 0.000 0.518 121 T N 0.100 114.707 114.554 0.089 0.000 2.921 121 T HA 0.566 4.915 4.350 -0.001 0.000 0.297 121 T C -1.243 173.430 174.700 -0.045 0.000 1.013 121 T CA -0.468 61.701 62.100 0.115 0.000 0.990 121 T CB 1.336 70.227 68.868 0.040 0.000 1.023 121 T HN -0.063 nan 8.240 nan 0.000 0.447 122 F N 1.420 121.455 119.950 0.142 0.000 2.565 122 F HA 0.625 5.151 4.527 -0.001 0.000 0.313 122 F C -0.332 175.588 175.800 0.201 0.000 1.091 122 F CA -1.263 56.832 58.000 0.159 0.000 0.915 122 F CB 1.558 40.620 39.000 0.102 0.000 1.208 122 F HN 0.523 nan 8.300 nan 0.000 0.453 123 F N 5.552 125.619 119.950 0.196 0.000 2.429 123 F HA 0.433 4.959 4.527 -0.002 0.000 0.348 123 F C -2.032 173.833 175.800 0.108 0.000 1.109 123 F CA -2.469 55.581 58.000 0.083 0.000 1.232 123 F CB 0.543 39.489 39.000 -0.090 0.000 1.157 123 F HN 0.159 nan 8.300 nan 0.000 0.564 124 P HA 0.143 nan 4.420 nan 0.000 0.269 124 P C -2.711 174.550 177.300 -0.066 0.000 1.215 124 P CA -1.171 61.789 63.100 -0.233 0.000 0.780 124 P CB -0.202 31.320 31.700 -0.297 0.000 0.898 125 P HA 0.074 nan 4.420 nan 0.000 0.267 125 P C -0.965 176.401 177.300 0.111 0.000 1.200 125 P CA 0.642 63.745 63.100 0.005 0.000 0.772 125 P CB -0.100 31.586 31.700 -0.025 0.000 0.855 126 Y N -1.659 118.630 120.300 -0.018 0.000 2.597 126 Y HA 0.754 5.303 4.550 -0.001 0.000 0.340 126 Y C -0.848 175.049 175.900 -0.004 0.000 1.097 126 Y CA -1.233 56.878 58.100 0.019 0.000 1.037 126 Y CB 0.835 39.281 38.460 -0.024 0.000 1.305 126 Y HN 0.368 nan 8.280 nan 0.000 0.463 127 T N -1.274 113.395 114.554 0.193 0.000 2.841 127 T HA 0.406 4.755 4.350 -0.001 0.000 0.283 127 T C -0.276 174.561 174.700 0.228 0.000 1.000 127 T CA -0.632 61.534 62.100 0.109 0.000 0.977 127 T CB 0.899 69.841 68.868 0.124 0.000 0.979 127 T HN 0.595 nan 8.240 nan 0.000 0.446 128 F N 0.630 120.736 119.950 0.260 0.000 2.583 128 F HA 0.075 4.601 4.527 -0.002 0.000 0.297 128 F C 2.373 178.292 175.800 0.198 0.000 1.131 128 F CA 0.671 58.836 58.000 0.276 0.000 1.467 128 F CB -0.302 38.803 39.000 0.175 0.000 1.097 128 F HN 0.795 nan 8.300 nan 0.000 0.586 129 E N 0.298 120.662 120.200 0.273 0.000 2.204 129 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 129 E C 0.953 177.600 176.600 0.079 0.000 0.990 129 E CA 1.435 57.925 56.400 0.151 0.000 0.821 129 E CB 0.030 29.791 29.700 0.102 0.000 0.750 129 E HN 0.314 nan 8.360 nan 0.000 0.477 130 D N -1.307 119.131 120.400 0.063 0.000 2.379 130 D HA 0.055 4.694 4.640 -0.001 0.000 0.208 130 D C -0.779 175.245 176.300 -0.461 0.000 1.065 130 D CA 0.273 54.141 54.000 -0.220 0.000 0.848 130 D CB 0.148 40.762 40.800 -0.311 0.000 0.949 130 D HN 0.135 nan 8.370 nan 0.000 0.509 131 W N 1.660 123.011 121.300 0.084 0.000 2.715 131 W HA 0.315 4.976 4.660 0.000 0.000 0.331 131 W C 0.058 176.665 176.519 0.146 0.000 1.031 131 W CA -0.969 56.422 57.345 0.078 0.000 1.237 131 W CB 1.272 30.750 29.460 0.031 0.000 1.378 131 W HN -0.309 nan 8.180 nan 0.000 0.454 132 E N 1.837 122.196 120.200 0.265 0.000 2.313 132 E HA 0.356 4.706 4.350 -0.001 0.000 0.276 132 E C -0.756 175.955 176.600 0.186 0.000 1.031 132 E CA -0.438 56.072 56.400 0.182 0.000 0.857 132 E CB 1.133 30.879 29.700 0.077 0.000 1.040 132 E HN 0.284 nan 8.360 nan 0.000 0.408 133 V N 5.411 125.422 119.914 0.161 0.000 2.352 133 V HA 0.097 4.217 4.120 -0.001 0.000 0.253 133 V C 1.083 177.206 176.094 0.050 0.000 1.083 133 V CA 0.477 62.849 62.300 0.121 0.000 0.993 133 V CB 0.081 31.959 31.823 0.091 0.000 1.111 133 V HN 0.881 nan 8.190 nan 0.000 0.490 134 A N 4.474 127.287 122.820 -0.012 0.000 1.930 134 A HA 0.119 4.438 4.320 -0.001 0.000 0.217 134 A C 1.122 178.748 177.584 0.070 0.000 1.175 134 A CA 1.307 53.331 52.037 -0.021 0.000 0.627 134 A CB 0.001 18.884 19.000 -0.194 0.000 0.815 134 A HN 0.984 nan 8.150 nan 0.000 0.443 135 S N -2.625 113.140 115.700 0.108 0.000 2.552 135 S HA 0.577 5.046 4.470 -0.001 0.000 0.272 135 S C -0.798 173.881 174.600 0.131 0.000 1.150 135 S CA 0.087 58.366 58.200 0.132 0.000 0.849 135 S CB 1.318 64.627 63.200 0.182 0.000 1.113 135 S HN 0.778 nan 8.310 nan 0.000 0.458 136 S N 1.020 116.780 115.700 0.100 0.000 2.736 136 S HA 0.646 5.115 4.470 -0.001 0.000 0.285 136 S C -1.629 173.014 174.600 0.070 0.000 1.163 136 S CA -0.461 57.787 58.200 0.080 0.000 1.025 136 S CB 0.810 64.028 63.200 0.031 0.000 1.030 136 S HN 0.991 nan 8.310 nan 0.000 0.486 137 V N 5.090 125.065 119.914 0.101 0.000 2.483 137 V HA 0.440 4.560 4.120 -0.001 0.000 0.297 137 V C -0.086 176.038 176.094 0.051 0.000 1.027 137 V CA -0.823 61.541 62.300 0.105 0.000 0.855 137 V CB 1.708 33.639 31.823 0.180 0.000 0.995 137 V HN 0.881 nan 8.190 nan 0.000 0.424 138 E N 2.763 122.941 120.200 -0.036 0.000 2.376 138 E HA 0.343 4.692 4.350 -0.001 0.000 0.266 138 E C 0.640 177.132 176.600 -0.179 0.000 1.009 138 E CA 0.038 56.342 56.400 -0.161 0.000 0.902 138 E CB 1.221 30.838 29.700 -0.138 0.000 0.972 138 E HN 0.855 nan 8.360 nan 0.000 0.439 139 G N 2.937 111.433 108.800 -0.508 0.000 2.539 139 G HA2 0.067 4.026 3.960 -0.001 0.000 0.258 139 G HA3 0.067 4.026 3.960 -0.001 0.000 0.258 139 G C -0.192 174.492 174.900 -0.360 0.000 1.202 139 G CA -0.573 44.218 45.100 -0.515 0.000 0.851 139 G HN 0.311 nan 8.290 nan 0.000 0.556 140 K N 1.099 121.466 120.400 -0.055 0.000 2.297 140 K HA 0.184 4.504 4.320 -0.001 0.000 0.286 140 K C 0.222 176.855 176.600 0.055 0.000 1.053 140 K CA -0.159 56.127 56.287 -0.001 0.000 0.940 140 K CB 1.536 34.066 32.500 0.051 0.000 1.019 140 K HN 0.288 nan 8.250 nan 0.000 0.475 141 L N 2.565 123.798 121.223 0.018 0.000 2.397 141 L HA 0.096 4.435 4.340 -0.001 0.000 0.271 141 L C 0.352 177.254 176.870 0.053 0.000 1.148 141 L CA 0.389 55.261 54.840 0.053 0.000 0.825 141 L CB 0.591 42.662 42.059 0.019 0.000 1.117 141 L HN 0.691 nan 8.230 nan 0.000 0.456 142 D N -1.113 119.324 120.400 0.062 0.000 2.752 142 D HA 0.188 4.828 4.640 -0.001 0.000 0.313 142 D C 0.260 176.586 176.300 0.043 0.000 1.225 142 D CA -0.435 53.598 54.000 0.056 0.000 0.976 142 D CB 1.125 41.970 40.800 0.075 0.000 1.443 142 D HN 0.479 nan 8.370 nan 0.000 0.515 143 E N -0.203 120.019 120.200 0.037 0.000 2.072 143 E HA 0.001 4.350 4.350 -0.001 0.000 0.190 143 E C 0.999 177.619 176.600 0.033 0.000 0.982 143 E CA 0.938 57.355 56.400 0.029 0.000 0.803 143 E CB 0.170 29.883 29.700 0.023 0.000 0.755 143 E HN 0.122 nan 8.360 nan 0.000 0.453 144 K N 0.302 120.726 120.400 0.040 0.000 2.367 144 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 144 K C -0.140 176.495 176.600 0.057 0.000 1.027 144 K CA 0.104 56.416 56.287 0.043 0.000 1.075 144 K CB 0.391 32.915 32.500 0.041 0.000 0.845 144 K HN 0.107 nan 8.250 nan 0.000 0.529 145 N N 1.360 120.100 118.700 0.067 0.000 2.623 145 N HA 0.067 4.807 4.740 -0.001 0.000 0.256 145 N C -0.057 175.508 175.510 0.091 0.000 1.045 145 N CA 0.067 53.162 53.050 0.075 0.000 0.863 145 N CB 1.727 40.277 38.487 0.105 0.000 1.182 145 N HN 0.006 nan 8.380 nan 0.000 0.523 146 T N -1.959 112.645 114.554 0.083 0.000 3.044 146 T HA 0.337 4.686 4.350 -0.001 0.000 0.260 146 T C 0.546 175.296 174.700 0.083 0.000 1.019 146 T CA 0.053 62.200 62.100 0.078 0.000 0.921 146 T CB -0.046 68.863 68.868 0.068 0.000 1.053 146 T HN 0.249 nan 8.240 nan 0.000 0.533 147 I N 2.033 122.662 120.570 0.097 0.000 2.404 147 I HA 0.477 4.646 4.170 -0.001 0.000 0.293 147 I C -2.771 173.424 176.117 0.131 0.000 0.992 147 I CA -3.054 58.301 61.300 0.092 0.000 1.149 147 I CB 1.780 39.831 38.000 0.085 0.000 1.315 147 I HN -0.183 nan 8.210 nan 0.000 0.446 148 P HA 0.156 nan 4.420 nan 0.000 0.271 148 P C -1.179 176.106 177.300 -0.025 0.000 1.216 148 P CA 0.308 63.402 63.100 -0.009 0.000 0.776 148 P CB 0.393 32.056 31.700 -0.061 0.000 0.881 149 H N -0.996 117.915 119.070 -0.265 0.000 3.046 149 H HA 0.578 5.133 4.556 -0.001 0.000 0.361 149 H C -1.486 173.544 175.328 -0.496 0.000 1.235 149 H CA -0.863 54.934 56.048 -0.418 0.000 1.146 149 H CB 0.724 30.175 29.762 -0.519 0.000 1.859 149 H HN 0.164 nan 8.280 nan 0.000 0.548 150 T N 2.531 116.781 114.554 -0.507 0.000 2.881 150 T HA 0.378 4.727 4.350 -0.001 0.000 0.290 150 T C -0.727 173.667 174.700 -0.509 0.000 1.000 150 T CA -0.564 61.256 62.100 -0.466 0.000 0.978 150 T CB 0.725 69.451 68.868 -0.237 0.000 0.997 150 T HN 0.317 nan 8.240 nan 0.000 0.443 151 F N 3.064 122.938 119.950 -0.126 0.000 2.390 151 F HA 0.483 5.009 4.527 -0.001 0.000 0.361 151 F C 0.234 176.026 175.800 -0.013 0.000 1.124 151 F CA -1.046 56.874 58.000 -0.134 0.000 1.149 151 F CB 0.305 39.172 39.000 -0.221 0.000 1.160 151 F HN 0.200 nan 8.300 nan 0.000 0.501 152 L N 3.841 125.161 121.223 0.163 0.000 2.317 152 L HA 0.431 4.771 4.340 -0.001 0.000 0.281 152 L C -0.266 176.733 176.870 0.214 0.000 1.024 152 L CA -0.684 54.253 54.840 0.162 0.000 0.810 152 L CB 1.725 43.857 42.059 0.121 0.000 1.240 152 L HN 0.622 nan 8.230 nan 0.000 0.427 153 H N 4.089 123.194 119.070 0.058 0.000 2.638 153 H HA 0.415 4.970 4.556 -0.001 0.000 0.317 153 H C -1.501 173.801 175.328 -0.044 0.000 1.006 153 H CA -0.993 54.994 56.048 -0.102 0.000 1.222 153 H CB 1.414 31.125 29.762 -0.086 0.000 1.419 153 H HN 0.290 nan 8.280 nan 0.000 0.489 154 L N 6.743 127.888 121.223 -0.131 0.000 2.307 154 L HA 0.409 4.748 4.340 -0.001 0.000 0.284 154 L C -0.266 176.614 176.870 0.016 0.000 1.023 154 L CA -0.493 54.328 54.840 -0.031 0.000 0.810 154 L CB 1.437 43.454 42.059 -0.071 0.000 1.231 154 L HN 0.603 nan 8.230 nan 0.000 0.423 155 I N 2.828 123.467 120.570 0.116 0.000 2.474 155 I HA 0.425 4.595 4.170 -0.001 0.000 0.294 155 I C 0.403 176.630 176.117 0.182 0.000 1.005 155 I CA -0.957 60.423 61.300 0.134 0.000 1.113 155 I CB 1.701 39.664 38.000 -0.061 0.000 1.289 155 I HN 0.512 nan 8.210 nan 0.000 0.436 156 R N 5.837 126.337 120.500 -0.001 0.000 2.480 156 R HA 0.072 4.411 4.340 -0.001 0.000 0.303 156 R C -0.000 176.132 176.300 -0.279 0.000 0.985 156 R CA 0.140 55.924 56.100 -0.526 0.000 1.051 156 R CB 0.461 30.433 30.300 -0.548 0.000 0.935 156 R HN 0.562 nan 8.270 nan 0.000 0.410 157 K N 0.000 120.222 120.400 -0.297 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 157 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543