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 2wiw_1_B DATA FIRST_RESID 5 DATA SEQUENCE GTRFERDLLV ELWKAGFAAI RVAGSGVSPF PCPDIVAGNG RTYLAIEVKM DATA SEQUENCE RKELPLYLSA DEVEQLVTFA RGFGAEAYVA LKLPRKKWRF FPVQMLERTE DATA SEQUENCE KNFKIDESVY PLGLEIAEVA GKFFQE 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 5 G C 0.000 174.888 174.900 -0.020 0.000 0.946 5 G CA 0.000 45.073 45.100 -0.044 0.000 0.502 6 T N -1.886 112.663 114.554 -0.008 0.000 2.734 6 T HA 0.205 4.573 4.350 0.030 0.000 0.314 6 T C 1.686 176.323 174.700 -0.105 0.000 1.057 6 T CA 0.600 62.659 62.100 -0.068 0.000 1.047 6 T CB 1.030 69.892 68.868 -0.010 0.000 0.991 6 T HN 1.015 nan 8.240 nan 0.000 0.540 7 R N -0.243 120.099 120.500 -0.264 0.000 2.237 7 R HA -0.033 4.325 4.340 0.030 0.000 0.219 7 R C 1.248 177.513 176.300 -0.058 0.000 1.080 7 R CA 1.034 57.016 56.100 -0.197 0.000 0.995 7 R CB -0.476 29.664 30.300 -0.268 0.000 0.875 7 R HN 0.603 nan 8.270 nan 0.000 0.462 8 F N 1.684 121.719 119.950 0.141 0.000 2.128 8 F HA 0.056 4.606 4.527 0.038 0.000 0.295 8 F C 2.185 178.132 175.800 0.245 0.000 1.100 8 F CA 1.068 59.237 58.000 0.281 0.000 1.260 8 F CB -0.704 38.473 39.000 0.296 0.000 1.009 8 F HN 0.048 nan 8.300 nan 0.000 0.476 9 E N -0.011 120.355 120.200 0.276 0.000 2.077 9 E HA -0.248 4.120 4.350 0.030 0.000 0.193 9 E C 2.223 178.834 176.600 0.019 0.000 0.989 9 E CA 1.318 57.761 56.400 0.072 0.000 0.800 9 E CB -0.154 29.570 29.700 0.039 0.000 0.746 9 E HN 0.178 nan 8.360 nan 0.000 0.452 10 R N 1.433 121.961 120.500 0.046 0.000 2.083 10 R HA -0.211 4.147 4.340 0.030 0.000 0.237 10 R C 1.855 178.184 176.300 0.048 0.000 1.137 10 R CA 2.284 58.396 56.100 0.020 0.000 0.951 10 R CB -0.560 29.744 30.300 0.007 0.000 0.851 10 R HN 0.104 nan 8.270 nan 0.000 0.434 11 D N -0.605 119.876 120.400 0.135 0.000 2.144 11 D HA -0.158 4.499 4.640 0.030 0.000 0.199 11 D C 1.770 178.156 176.300 0.143 0.000 0.984 11 D CA 1.137 55.262 54.000 0.208 0.000 0.834 11 D CB -0.101 40.927 40.800 0.380 0.000 0.955 11 D HN 0.293 nan 8.370 nan 0.000 0.465 12 L N 0.063 121.251 121.223 -0.058 0.000 2.093 12 L HA 0.044 4.402 4.340 0.030 0.000 0.208 12 L C 2.011 178.755 176.870 -0.209 0.000 1.085 12 L CA 1.331 55.876 54.840 -0.491 0.000 0.755 12 L CB -0.500 40.914 42.059 -1.075 0.000 0.904 12 L HN 0.165 nan 8.230 nan 0.000 0.435 13 L N -1.714 119.445 121.223 -0.107 0.000 2.083 13 L HA -0.195 4.163 4.340 0.030 0.000 0.209 13 L C 2.404 179.308 176.870 0.056 0.000 1.083 13 L CA 0.975 55.795 54.840 -0.033 0.000 0.752 13 L CB -0.616 41.422 42.059 -0.035 0.000 0.899 13 L HN 0.115 nan 8.230 nan 0.000 0.433 14 V N -0.584 119.369 119.914 0.064 0.000 2.358 14 V HA -0.218 3.920 4.120 0.030 0.000 0.246 14 V C 2.514 178.756 176.094 0.246 0.000 1.047 14 V CA 1.515 63.907 62.300 0.153 0.000 1.035 14 V CB -0.475 31.417 31.823 0.116 0.000 0.658 14 V HN 0.414 nan 8.190 nan 0.000 0.452 15 E N 0.223 120.519 120.200 0.159 0.000 2.110 15 E HA -0.158 4.210 4.350 0.030 0.000 0.193 15 E C 2.206 178.886 176.600 0.133 0.000 0.988 15 E CA 1.104 57.596 56.400 0.153 0.000 0.804 15 E CB -0.391 29.397 29.700 0.146 0.000 0.745 15 E HN 0.516 nan 8.360 nan 0.000 0.458 16 L N -0.762 120.520 121.223 0.098 0.000 2.056 16 L HA -0.142 4.216 4.340 0.030 0.000 0.207 16 L C 2.422 179.451 176.870 0.265 0.000 1.078 16 L CA 1.152 56.060 54.840 0.113 0.000 0.749 16 L CB -0.410 41.639 42.059 -0.017 0.000 0.901 16 L HN 0.225 nan 8.230 nan 0.000 0.433 17 W N 1.421 122.756 121.300 0.059 0.000 2.358 17 W HA -0.197 4.480 4.660 0.028 0.000 0.303 17 W C 2.412 178.949 176.519 0.030 0.000 1.208 17 W CA 1.380 58.755 57.345 0.049 0.000 1.274 17 W CB -0.002 29.473 29.460 0.025 0.000 1.138 17 W HN -0.108 nan 8.180 nan 0.000 0.515 18 K N -0.168 120.266 120.400 0.057 0.000 2.209 18 K HA -0.075 4.262 4.320 0.030 0.000 0.204 18 K C 1.879 178.370 176.600 -0.182 0.000 1.048 18 K CA 1.189 57.368 56.287 -0.180 0.000 0.940 18 K CB -0.427 32.093 32.500 0.033 0.000 0.729 18 K HN 0.182 nan 8.250 nan 0.000 0.451 19 A N 0.313 123.099 122.820 -0.056 0.000 2.278 19 A HA 0.254 4.592 4.320 0.030 0.000 0.212 19 A C 1.195 178.657 177.584 -0.203 0.000 1.213 19 A CA 0.659 52.661 52.037 -0.057 0.000 0.840 19 A CB -0.105 18.947 19.000 0.087 0.000 0.866 19 A HN 0.387 nan 8.150 nan 0.000 0.489 20 G N -1.946 106.688 108.800 -0.277 0.000 2.144 20 G HA2 -0.212 3.766 3.960 0.030 0.000 0.218 20 G HA3 -0.212 3.766 3.960 0.030 0.000 0.218 20 G C -0.134 174.495 174.900 -0.452 0.000 0.988 20 G CA -0.074 44.771 45.100 -0.425 0.000 0.659 20 G HN 0.293 nan 8.290 nan 0.000 0.522 21 F N 1.146 121.010 119.950 -0.142 0.000 2.397 21 F HA 0.697 5.243 4.527 0.033 0.000 0.331 21 F C 0.782 176.590 175.800 0.013 0.000 1.090 21 F CA -0.228 57.730 58.000 -0.071 0.000 1.065 21 F CB 1.866 40.828 39.000 -0.064 0.000 1.184 21 F HN 0.251 nan 8.300 nan 0.000 0.499 22 A N 2.572 125.522 122.820 0.217 0.000 2.316 22 A HA 0.746 5.083 4.320 0.030 0.000 0.311 22 A C -0.433 177.274 177.584 0.204 0.000 1.339 22 A CA -0.252 51.907 52.037 0.203 0.000 0.960 22 A CB -0.471 18.618 19.000 0.148 0.000 1.152 22 A HN 0.837 nan 8.150 nan 0.000 0.547 23 A N 2.671 125.596 122.820 0.174 0.000 2.374 23 A HA 0.853 5.191 4.320 0.030 0.000 0.317 23 A C -0.554 177.066 177.584 0.061 0.000 1.094 23 A CA -0.553 51.543 52.037 0.098 0.000 0.765 23 A CB 0.820 19.852 19.000 0.053 0.000 1.268 23 A HN 1.681 nan 8.150 nan 0.000 0.438 24 I N -1.599 118.987 120.570 0.028 0.000 2.722 24 I HA 0.799 4.986 4.170 0.030 0.000 0.295 24 I C -0.522 175.582 176.117 -0.022 0.000 1.161 24 I CA -0.945 60.362 61.300 0.012 0.000 1.032 24 I CB 1.871 39.891 38.000 0.032 0.000 1.244 24 I HN 0.529 nan 8.210 nan 0.000 0.421 25 R N 3.818 124.302 120.500 -0.027 0.000 2.438 25 R HA 0.620 4.978 4.340 0.030 0.000 0.287 25 R C -1.251 175.027 176.300 -0.038 0.000 1.077 25 R CA -0.312 55.764 56.100 -0.040 0.000 1.034 25 R CB 0.922 31.202 30.300 -0.033 0.000 0.993 25 R HN 0.634 nan 8.270 nan 0.000 0.459 26 V N 4.680 124.559 119.914 -0.058 0.000 2.498 26 V HA 0.501 4.639 4.120 0.030 0.000 0.279 26 V C 0.528 176.599 176.094 -0.038 0.000 1.048 26 V CA -0.325 61.940 62.300 -0.060 0.000 0.967 26 V CB 1.007 32.758 31.823 -0.120 0.000 0.988 26 V HN 0.970 nan 8.190 nan 0.000 0.473 27 A N 3.573 126.383 122.820 -0.018 0.000 2.286 27 A HA 0.655 4.993 4.320 0.030 0.000 0.286 27 A C 1.296 178.878 177.584 -0.004 0.000 1.097 27 A CA 0.139 52.171 52.037 -0.008 0.000 0.821 27 A CB 0.191 19.193 19.000 0.003 0.000 1.076 27 A HN 2.082 nan 8.150 nan 0.000 0.490 28 G N 0.235 109.035 108.800 0.000 0.000 2.390 28 G HA2 -0.223 3.755 3.960 0.030 0.000 0.299 28 G HA3 -0.223 3.755 3.960 0.030 0.000 0.299 28 G C 0.754 175.654 174.900 0.001 0.000 1.002 28 G CA 0.984 46.088 45.100 0.006 0.000 0.979 28 G HN 1.557 nan 8.290 nan 0.000 0.513 29 S N -1.008 114.684 115.700 -0.014 0.000 2.754 29 S HA 0.401 4.889 4.470 0.030 0.000 0.223 29 S C 1.897 176.485 174.600 -0.020 0.000 0.951 29 S CA 1.122 59.304 58.200 -0.031 0.000 0.954 29 S CB -0.161 63.009 63.200 -0.050 0.000 0.780 29 S HN 1.334 nan 8.310 nan 0.000 0.509 30 G N -0.744 108.052 108.800 -0.006 0.000 2.535 30 G HA2 0.118 4.096 3.960 0.030 0.000 0.191 30 G HA3 0.118 4.096 3.960 0.030 0.000 0.191 30 G C 0.671 175.571 174.900 0.001 0.000 1.242 30 G CA 0.308 45.407 45.100 -0.002 0.000 0.797 30 G HN 0.377 nan 8.290 nan 0.000 0.863 31 V N 1.670 121.587 119.914 0.005 0.000 3.646 31 V HA 0.395 4.532 4.120 0.030 0.000 0.277 31 V C 0.734 176.835 176.094 0.011 0.000 1.274 31 V CA 0.721 63.025 62.300 0.006 0.000 1.164 31 V CB 0.180 32.008 31.823 0.009 0.000 0.926 31 V HN 0.238 nan 8.190 nan 0.000 0.442 32 S N 0.063 115.775 115.700 0.019 0.000 2.509 32 S HA 0.543 5.030 4.470 0.030 0.000 0.297 32 S C -1.174 173.420 174.600 -0.009 0.000 1.118 32 S CA -1.104 57.120 58.200 0.039 0.000 1.074 32 S CB 1.703 64.960 63.200 0.096 0.000 1.038 32 S HN 0.324 nan 8.310 nan 0.000 0.498 33 P HA 0.178 nan 4.420 nan 0.000 0.229 33 P C -0.480 176.625 177.300 -0.325 0.000 1.160 33 P CA 0.524 63.470 63.100 -0.257 0.000 0.777 33 P CB 0.030 31.469 31.700 -0.435 0.000 0.814 34 F N 0.430 120.404 119.950 0.040 0.000 2.399 34 F HA 0.393 4.937 4.527 0.029 0.000 0.328 34 F C -1.761 174.076 175.800 0.062 0.000 1.084 34 F CA -2.887 55.149 58.000 0.060 0.000 1.053 34 F CB -0.549 38.499 39.000 0.081 0.000 1.209 34 F HN -0.320 nan 8.300 nan 0.000 0.502 35 P HA 0.197 nan 4.420 nan 0.000 0.268 35 P C -1.191 176.193 177.300 0.140 0.000 1.204 35 P CA -0.186 63.033 63.100 0.199 0.000 0.768 35 P CB 0.287 32.136 31.700 0.249 0.000 0.842 36 C N 3.294 122.556 119.300 -0.064 0.000 3.113 36 C HA 0.695 5.173 4.460 0.030 0.000 0.376 36 C C -2.812 171.945 174.990 -0.388 0.000 1.077 36 C CA -2.046 56.747 59.018 -0.376 0.000 1.253 36 C CB 1.452 29.058 27.740 -0.222 0.000 1.637 36 C HN 0.420 nan 8.230 nan 0.000 0.535 37 P HA 0.381 nan 4.420 nan 0.000 0.282 37 P C 0.019 177.169 177.300 -0.250 0.000 1.287 37 P CA 0.213 63.091 63.100 -0.370 0.000 0.792 37 P CB 1.039 32.482 31.700 -0.428 0.000 1.163 38 D N -0.764 119.543 120.400 -0.155 0.000 2.162 38 D HA 0.126 4.784 4.640 0.030 0.000 0.205 38 D C 0.739 176.969 176.300 -0.117 0.000 0.964 38 D CA 1.335 55.269 54.000 -0.109 0.000 0.847 38 D CB 0.217 40.977 40.800 -0.066 0.000 0.988 38 D HN 0.315 nan 8.370 nan 0.000 0.480 39 I N 0.330 120.824 120.570 -0.126 0.000 2.769 39 I HA 0.248 4.436 4.170 0.030 0.000 0.298 39 I C -0.952 175.093 176.117 -0.121 0.000 1.128 39 I CA -0.850 60.383 61.300 -0.111 0.000 1.031 39 I CB 3.300 41.237 38.000 -0.104 0.000 1.235 39 I HN -0.392 nan 8.210 nan 0.000 0.423 40 V N 3.889 123.743 119.914 -0.100 0.000 2.656 40 V HA 0.879 5.016 4.120 0.030 0.000 0.307 40 V C -0.343 175.744 176.094 -0.011 0.000 1.051 40 V CA -0.421 61.825 62.300 -0.089 0.000 0.893 40 V CB 1.742 33.467 31.823 -0.163 0.000 0.999 40 V HN 0.852 nan 8.190 nan 0.000 0.426 41 A N 2.842 125.679 122.820 0.029 0.000 2.539 41 A HA 1.018 5.356 4.320 0.030 0.000 0.296 41 A C -0.281 177.445 177.584 0.237 0.000 1.073 41 A CA -0.122 51.965 52.037 0.085 0.000 0.700 41 A CB 2.205 21.120 19.000 -0.141 0.000 1.296 41 A HN 1.302 nan 8.150 nan 0.000 0.405 42 G N -0.182 108.806 108.800 0.314 0.000 2.690 42 G HA2 0.503 4.481 3.960 0.030 0.000 0.293 42 G HA3 0.503 4.481 3.960 0.030 0.000 0.293 42 G C -0.626 174.357 174.900 0.138 0.000 1.399 42 G CA -0.219 44.998 45.100 0.195 0.000 0.890 42 G HN 1.093 nan 8.290 nan 0.000 0.485 43 N N -0.956 117.675 118.700 -0.115 0.000 2.194 43 N HA 0.340 5.098 4.740 0.030 0.000 0.231 43 N C 1.231 176.674 175.510 -0.112 0.000 1.247 43 N CA 0.646 53.541 53.050 -0.258 0.000 0.884 43 N CB 1.106 39.185 38.487 -0.681 0.000 1.146 43 N HN 1.612 nan 8.380 nan 0.000 0.516 44 G N 0.615 109.326 108.800 -0.148 0.000 2.284 44 G HA2 -0.284 3.693 3.960 0.030 0.000 0.216 44 G HA3 -0.284 3.693 3.960 0.030 0.000 0.216 44 G C 1.154 175.935 174.900 -0.199 0.000 1.009 44 G CA 0.228 45.278 45.100 -0.084 0.000 0.625 44 G HN 0.390 nan 8.290 nan 0.000 0.501 45 R N -0.531 119.784 120.500 -0.308 0.000 2.470 45 R HA 0.236 4.594 4.340 0.030 0.000 0.210 45 R C 0.045 176.136 176.300 -0.348 0.000 0.873 45 R CA 0.844 56.717 56.100 -0.377 0.000 1.015 45 R CB 0.676 30.590 30.300 -0.643 0.000 1.348 45 R HN 0.295 nan 8.270 nan 0.000 0.650 46 T N 0.976 115.330 114.554 -0.332 0.000 2.824 46 T HA 0.474 4.842 4.350 0.030 0.000 0.280 46 T C -1.188 173.358 174.700 -0.257 0.000 0.995 46 T CA -0.223 61.787 62.100 -0.151 0.000 1.009 46 T CB 1.108 70.002 68.868 0.043 0.000 0.955 46 T HN -0.042 nan 8.240 nan 0.000 0.452 47 Y N 1.929 122.345 120.300 0.195 0.000 2.376 47 Y HA 0.614 5.181 4.550 0.029 0.000 0.340 47 Y C -0.173 175.847 175.900 0.199 0.000 0.965 47 Y CA -1.182 57.055 58.100 0.228 0.000 1.078 47 Y CB 1.236 39.864 38.460 0.279 0.000 1.193 47 Y HN 0.341 nan 8.280 nan 0.000 0.452 48 L N 3.225 124.607 121.223 0.266 0.000 2.365 48 L HA 0.893 5.251 4.340 0.030 0.000 0.273 48 L C -0.431 176.516 176.870 0.129 0.000 1.000 48 L CA -1.199 53.745 54.840 0.174 0.000 0.819 48 L CB 1.952 43.986 42.059 -0.041 0.000 1.284 48 L HN 0.723 nan 8.230 nan 0.000 0.418 49 A N 4.929 127.853 122.820 0.173 0.000 2.287 49 A HA 0.842 5.179 4.320 0.030 0.000 0.317 49 A C -0.690 176.960 177.584 0.109 0.000 1.220 49 A CA -0.352 51.752 52.037 0.113 0.000 0.835 49 A CB 0.540 19.685 19.000 0.242 0.000 1.180 49 A HN 0.665 nan 8.150 nan 0.000 0.500 50 I N 1.508 122.093 120.570 0.024 0.000 2.436 50 I HA 0.348 4.536 4.170 0.030 0.000 0.289 50 I C -0.368 175.737 176.117 -0.019 0.000 1.010 50 I CA -0.636 60.691 61.300 0.045 0.000 1.098 50 I CB 2.177 40.192 38.000 0.024 0.000 1.266 50 I HN 0.637 nan 8.210 nan 0.000 0.434 51 E N 5.007 125.209 120.200 0.004 0.000 2.200 51 E HA 0.450 4.818 4.350 0.030 0.000 0.283 51 E C -1.246 175.349 176.600 -0.008 0.000 1.015 51 E CA -0.343 56.048 56.400 -0.014 0.000 0.819 51 E CB 1.450 31.147 29.700 -0.005 0.000 1.081 51 E HN 0.297 nan 8.360 nan 0.000 0.397 52 V N 5.882 125.791 119.914 -0.008 0.000 2.435 52 V HA 0.502 4.640 4.120 0.030 0.000 0.290 52 V C -0.252 175.895 176.094 0.088 0.000 1.030 52 V CA -0.723 61.588 62.300 0.018 0.000 0.881 52 V CB 1.465 33.275 31.823 -0.022 0.000 0.983 52 V HN 0.531 nan 8.190 nan 0.000 0.445 53 K N 4.979 125.465 120.400 0.144 0.000 2.464 53 K HA 0.623 4.961 4.320 0.030 0.000 0.253 53 K C -1.208 175.376 176.600 -0.026 0.000 0.933 53 K CA -0.737 55.584 56.287 0.057 0.000 0.801 53 K CB 2.676 35.182 32.500 0.011 0.000 1.271 53 K HN 0.513 nan 8.250 nan 0.000 0.430 54 M N 2.766 122.238 119.600 -0.213 0.000 2.326 54 M HA 0.441 4.939 4.480 0.030 0.000 0.306 54 M C -1.453 174.631 176.300 -0.360 0.000 1.054 54 M CA -0.319 54.668 55.300 -0.521 0.000 0.922 54 M CB 1.410 33.213 32.600 -1.328 0.000 1.632 54 M HN 0.485 nan 8.290 nan 0.000 0.436 55 R N 3.070 123.380 120.500 -0.316 0.000 2.725 55 R HA 0.438 4.795 4.340 0.030 0.000 0.277 55 R C 0.405 176.583 176.300 -0.204 0.000 0.987 55 R CA -0.639 55.334 56.100 -0.212 0.000 0.901 55 R CB 1.798 31.988 30.300 -0.182 0.000 1.207 55 R HN 0.724 nan 8.270 nan 0.000 0.463 56 K N 0.924 121.240 120.400 -0.141 0.000 2.097 56 K HA -0.132 4.205 4.320 0.030 0.000 0.205 56 K C 0.264 176.782 176.600 -0.137 0.000 1.050 56 K CA 1.550 57.767 56.287 -0.117 0.000 0.938 56 K CB 0.345 32.803 32.500 -0.070 0.000 0.718 56 K HN 0.682 nan 8.250 nan 0.000 0.442 57 E N -0.812 119.298 120.200 -0.149 0.000 2.437 57 E HA 0.276 4.643 4.350 0.030 0.000 0.280 57 E C -1.064 175.414 176.600 -0.204 0.000 1.044 57 E CA -0.836 55.458 56.400 -0.177 0.000 0.826 57 E CB 0.726 30.347 29.700 -0.132 0.000 1.358 57 E HN -0.165 nan 8.360 nan 0.000 0.459 58 L N 0.944 122.022 121.223 -0.243 0.000 2.464 58 L HA 0.385 4.743 4.340 0.030 0.000 0.264 58 L C -1.907 174.835 176.870 -0.214 0.000 1.199 58 L CA -1.663 53.023 54.840 -0.257 0.000 0.818 58 L CB -0.065 41.836 42.059 -0.264 0.000 1.102 58 L HN 0.521 nan 8.230 nan 0.000 0.473 59 P HA 0.250 nan 4.420 nan 0.000 0.282 59 P C -1.063 175.919 177.300 -0.530 0.000 1.259 59 P CA -0.719 62.115 63.100 -0.443 0.000 0.826 59 P CB 0.978 32.306 31.700 -0.621 0.000 1.064 60 L N 2.707 123.667 121.223 -0.439 0.000 2.265 60 L HA 0.356 4.714 4.340 0.030 0.000 0.288 60 L C -1.162 175.469 176.870 -0.399 0.000 1.058 60 L CA -0.423 54.215 54.840 -0.338 0.000 0.809 60 L CB -0.672 41.254 42.059 -0.220 0.000 1.179 60 L HN 0.167 nan 8.230 nan 0.000 0.429 61 Y N 5.530 125.813 120.300 -0.028 0.000 2.310 61 Y HA 0.627 5.154 4.550 -0.039 0.000 0.326 61 Y C -0.282 175.629 175.900 0.018 0.000 1.151 61 Y CA -0.507 57.593 58.100 -0.000 0.000 1.195 61 Y CB 1.179 39.638 38.460 -0.002 0.000 1.210 61 Y HN 0.448 nan 8.280 nan 0.000 0.483 62 L N 2.683 124.036 121.223 0.218 0.000 2.409 62 L HA 0.453 4.811 4.340 0.030 0.000 0.272 62 L C -0.217 176.788 176.870 0.224 0.000 0.980 62 L CA -0.946 53.995 54.840 0.168 0.000 0.826 62 L CB 2.076 44.205 42.059 0.117 0.000 1.268 62 L HN 0.688 nan 8.230 nan 0.000 0.407 63 S N 1.398 117.196 115.700 0.162 0.000 2.572 63 S HA 0.339 4.827 4.470 0.030 0.000 0.279 63 S C 1.318 176.065 174.600 0.245 0.000 1.341 63 S CA -0.047 58.248 58.200 0.158 0.000 1.043 63 S CB 1.638 64.894 63.200 0.092 0.000 0.887 63 S HN 0.749 nan 8.310 nan 0.000 0.516 64 A N 2.093 125.065 122.820 0.253 0.000 1.927 64 A HA -0.190 4.148 4.320 0.030 0.000 0.220 64 A C 1.821 179.527 177.584 0.203 0.000 1.185 64 A CA 2.064 54.292 52.037 0.320 0.000 0.639 64 A CB -1.099 18.000 19.000 0.164 0.000 0.820 64 A HN 0.902 nan 8.150 nan 0.000 0.451 65 D N -1.045 119.428 120.400 0.122 0.000 2.117 65 D HA -0.123 4.534 4.640 0.030 0.000 0.198 65 D C 1.905 178.245 176.300 0.068 0.000 0.982 65 D CA 1.467 55.516 54.000 0.082 0.000 0.828 65 D CB -0.349 40.485 40.800 0.055 0.000 0.967 65 D HN 0.751 nan 8.370 nan 0.000 0.464 66 E N 0.328 120.567 120.200 0.066 0.000 2.072 66 E HA -0.118 4.250 4.350 0.030 0.000 0.191 66 E C 2.052 178.657 176.600 0.010 0.000 0.985 66 E CA 0.626 57.048 56.400 0.037 0.000 0.801 66 E CB 0.230 29.953 29.700 0.038 0.000 0.750 66 E HN -0.021 nan 8.360 nan 0.000 0.452 67 V N 1.204 121.111 119.914 -0.012 0.000 2.358 67 V HA -0.214 3.924 4.120 0.030 0.000 0.246 67 V C 2.073 178.126 176.094 -0.069 0.000 1.047 67 V CA 1.955 64.175 62.300 -0.133 0.000 1.035 67 V CB -0.456 31.091 31.823 -0.459 0.000 0.658 67 V HN 0.283 nan 8.190 nan 0.000 0.452 68 E N -0.166 120.042 120.200 0.013 0.000 2.077 68 E HA -0.277 4.090 4.350 0.030 0.000 0.193 68 E C 2.338 178.971 176.600 0.055 0.000 0.989 68 E CA 1.464 57.892 56.400 0.046 0.000 0.800 68 E CB -0.155 29.593 29.700 0.080 0.000 0.746 68 E HN 0.671 nan 8.360 nan 0.000 0.452 69 Q N 0.228 120.064 119.800 0.059 0.000 2.119 69 Q HA -0.157 4.201 4.340 0.030 0.000 0.201 69 Q C 2.311 178.373 176.000 0.103 0.000 0.972 69 Q CA 0.770 56.623 55.803 0.084 0.000 0.847 69 Q CB -0.092 28.686 28.738 0.067 0.000 0.903 69 Q HN 0.177 nan 8.270 nan 0.000 0.433 70 L N 0.147 121.404 121.223 0.058 0.000 2.056 70 L HA -0.135 4.223 4.340 0.030 0.000 0.207 70 L C 2.082 179.020 176.870 0.112 0.000 1.078 70 L CA 1.429 56.311 54.840 0.069 0.000 0.749 70 L CB -0.449 41.615 42.059 0.009 0.000 0.901 70 L HN -0.032 nan 8.230 nan 0.000 0.433 71 V N -0.687 119.261 119.914 0.056 0.000 2.343 71 V HA -0.281 3.856 4.120 0.030 0.000 0.247 71 V C 2.469 178.611 176.094 0.080 0.000 1.051 71 V CA 2.171 64.501 62.300 0.049 0.000 1.036 71 V CB -1.002 30.827 31.823 0.009 0.000 0.654 71 V HN 0.544 nan 8.190 nan 0.000 0.451 72 T N 0.004 114.617 114.554 0.099 0.000 2.708 72 T HA -0.191 4.177 4.350 0.030 0.000 0.266 72 T C 1.666 176.440 174.700 0.125 0.000 1.037 72 T CA 1.984 64.145 62.100 0.101 0.000 1.146 72 T CB -0.380 68.557 68.868 0.116 0.000 0.865 72 T HN 0.475 nan 8.240 nan 0.000 0.435 73 F N 2.186 122.166 119.950 0.050 0.000 2.102 73 F HA 0.001 4.547 4.527 0.032 0.000 0.298 73 F C 2.466 178.313 175.800 0.079 0.000 1.105 73 F CA 1.144 59.179 58.000 0.059 0.000 1.239 73 F CB -0.670 38.349 39.000 0.030 0.000 0.991 73 F HN 0.134 nan 8.300 nan 0.000 0.474 74 A N 0.563 123.494 122.820 0.185 0.000 1.902 74 A HA -0.226 4.112 4.320 0.030 0.000 0.217 74 A C 2.380 179.969 177.584 0.009 0.000 1.181 74 A CA 1.794 53.894 52.037 0.106 0.000 0.623 74 A CB -0.924 18.170 19.000 0.156 0.000 0.818 74 A HN 0.500 nan 8.150 nan 0.000 0.443 75 R N -0.702 119.800 120.500 0.004 0.000 2.096 75 R HA -0.106 4.252 4.340 0.030 0.000 0.235 75 R C 2.208 178.468 176.300 -0.068 0.000 1.127 75 R CA 1.537 57.627 56.100 -0.017 0.000 0.968 75 R CB -0.567 29.733 30.300 -0.001 0.000 0.861 75 R HN 0.471 nan 8.270 nan 0.000 0.440 76 G N -0.433 108.298 108.800 -0.114 0.000 2.403 76 G HA2 -0.255 3.723 3.960 0.030 0.000 0.216 76 G HA3 -0.255 3.723 3.960 0.030 0.000 0.216 76 G C 1.218 175.992 174.900 -0.210 0.000 1.154 76 G CA 0.228 45.238 45.100 -0.150 0.000 0.784 76 G HN 0.384 nan 8.290 nan 0.000 0.538 77 F N 1.332 120.990 119.950 -0.487 0.000 2.234 77 F HA 0.282 4.828 4.527 0.032 0.000 0.296 77 F C 1.750 177.359 175.800 -0.318 0.000 1.089 77 F CA 1.429 59.133 58.000 -0.494 0.000 1.343 77 F CB 0.369 38.879 39.000 -0.817 0.000 1.040 77 F HN 0.301 nan 8.300 nan 0.000 0.498 78 G N 0.922 109.695 108.800 -0.044 0.000 2.467 78 G HA2 0.187 4.164 3.960 0.030 0.000 0.242 78 G HA3 0.187 4.164 3.960 0.030 0.000 0.242 78 G C -0.387 174.584 174.900 0.118 0.000 1.127 78 G CA -0.116 44.947 45.100 -0.062 0.000 0.924 78 G HN 0.870 nan 8.290 nan 0.000 0.499 79 A N -0.510 122.446 122.820 0.226 0.000 2.532 79 A HA 0.917 5.255 4.320 0.030 0.000 0.290 79 A C -0.235 177.481 177.584 0.221 0.000 1.143 79 A CA -0.697 51.525 52.037 0.308 0.000 0.728 79 A CB 1.234 20.429 19.000 0.325 0.000 1.317 79 A HN 0.400 nan 8.150 nan 0.000 0.414 80 E N 0.556 120.909 120.200 0.256 0.000 2.197 80 E HA 0.511 4.878 4.350 0.030 0.000 0.281 80 E C -0.214 176.512 176.600 0.210 0.000 0.995 80 E CA -0.501 56.022 56.400 0.205 0.000 0.808 80 E CB 1.744 31.619 29.700 0.292 0.000 1.093 80 E HN 0.751 nan 8.360 nan 0.000 0.394 81 A N 3.784 126.634 122.820 0.050 0.000 2.328 81 A HA 0.433 4.771 4.320 0.030 0.000 0.284 81 A C -1.274 176.238 177.584 -0.121 0.000 1.160 81 A CA -0.060 52.001 52.037 0.039 0.000 0.818 81 A CB 0.072 19.073 19.000 0.001 0.000 1.087 81 A HN 0.583 nan 8.150 nan 0.000 0.504 82 Y N 0.635 120.985 120.300 0.083 0.000 2.524 82 Y HA 0.466 5.032 4.550 0.027 0.000 0.347 82 Y C -0.161 175.790 175.900 0.085 0.000 1.005 82 Y CA -0.632 57.540 58.100 0.120 0.000 1.025 82 Y CB 2.456 41.036 38.460 0.201 0.000 1.275 82 Y HN 0.430 nan 8.280 nan 0.000 0.460 83 V N 2.935 123.010 119.914 0.268 0.000 2.394 83 V HA 0.717 4.855 4.120 0.030 0.000 0.282 83 V C -0.274 175.914 176.094 0.156 0.000 1.031 83 V CA -0.761 61.641 62.300 0.169 0.000 0.881 83 V CB 1.176 33.064 31.823 0.109 0.000 0.982 83 V HN 0.826 nan 8.190 nan 0.000 0.451 84 A N 5.790 128.586 122.820 -0.041 0.000 2.260 84 A HA 0.816 5.154 4.320 0.030 0.000 0.314 84 A C -0.991 176.676 177.584 0.138 0.000 1.257 84 A CA -0.397 51.476 52.037 -0.274 0.000 0.871 84 A CB 0.818 19.409 19.000 -0.683 0.000 1.166 84 A HN 0.774 nan 8.150 nan 0.000 0.522 85 L N 2.255 123.625 121.223 0.245 0.000 2.381 85 L HA 0.752 5.110 4.340 0.030 0.000 0.274 85 L C -0.608 176.257 176.870 -0.008 0.000 0.988 85 L CA -0.555 54.395 54.840 0.182 0.000 0.824 85 L CB 1.824 43.992 42.059 0.181 0.000 1.263 85 L HN 0.529 nan 8.230 nan 0.000 0.410 86 K N 5.000 125.123 120.400 -0.462 0.000 2.307 86 K HA 0.689 5.027 4.320 0.030 0.000 0.263 86 K C -1.597 174.702 176.600 -0.502 0.000 0.973 86 K CA -0.228 55.528 56.287 -0.887 0.000 0.846 86 K CB 0.731 32.117 32.500 -1.857 0.000 1.100 86 K HN 0.709 nan 8.250 nan 0.000 0.438 87 L N 5.647 126.672 121.223 -0.330 0.000 2.334 87 L HA 0.593 4.951 4.340 0.030 0.000 0.272 87 L C -2.035 174.694 176.870 -0.234 0.000 1.020 87 L CA -2.723 51.954 54.840 -0.273 0.000 0.812 87 L CB 1.749 43.647 42.059 -0.269 0.000 1.264 87 L HN 0.542 nan 8.230 nan 0.000 0.439 88 P HA 0.063 nan 4.420 nan 0.000 0.264 88 P C -0.483 176.760 177.300 -0.095 0.000 1.193 88 P CA 0.085 63.110 63.100 -0.126 0.000 0.763 88 P CB 0.342 31.986 31.700 -0.094 0.000 0.810 89 R N -0.650 119.807 120.500 -0.071 0.000 3.875 89 R HA -0.150 4.208 4.340 0.030 0.000 0.321 89 R C -0.208 176.075 176.300 -0.029 0.000 1.196 89 R CA 0.841 56.918 56.100 -0.039 0.000 0.868 89 R CB -1.594 28.689 30.300 -0.028 0.000 1.333 89 R HN 0.492 nan 8.270 nan 0.000 0.522 90 K N 1.303 121.674 120.400 -0.049 0.000 2.422 90 K HA 0.416 4.753 4.320 0.030 0.000 0.251 90 K C 0.139 176.714 176.600 -0.043 0.000 0.933 90 K CA -0.807 55.480 56.287 0.001 0.000 0.798 90 K CB 1.826 34.370 32.500 0.073 0.000 1.238 90 K HN -0.010 nan 8.250 nan 0.000 0.428 91 K N 0.809 121.219 120.400 0.017 0.000 2.230 91 K HA 0.117 4.455 4.320 0.030 0.000 0.253 91 K C -0.075 176.549 176.600 0.040 0.000 1.008 91 K CA -0.288 56.022 56.287 0.038 0.000 0.910 91 K CB 0.353 32.923 32.500 0.116 0.000 0.994 91 K HN 0.374 nan 8.250 nan 0.000 0.495 92 W N 1.520 122.876 121.300 0.094 0.000 2.293 92 W HA -0.022 4.659 4.660 0.034 0.000 0.342 92 W C 0.686 177.252 176.519 0.078 0.000 1.274 92 W CA 0.241 57.622 57.345 0.060 0.000 1.290 92 W CB 0.326 29.841 29.460 0.092 0.000 1.176 92 W HN 0.246 nan 8.180 nan 0.000 0.570 93 R N 2.602 123.233 120.500 0.219 0.000 2.686 93 R HA 0.502 4.860 4.340 0.030 0.000 0.283 93 R C -1.520 174.708 176.300 -0.120 0.000 0.978 93 R CA -1.193 54.942 56.100 0.059 0.000 0.897 93 R CB 1.764 31.974 30.300 -0.150 0.000 1.192 93 R HN 0.292 nan 8.270 nan 0.000 0.457 94 F N 2.145 121.939 119.950 -0.260 0.000 2.458 94 F HA 0.474 5.024 4.527 0.039 0.000 0.336 94 F C -0.442 175.175 175.800 -0.304 0.000 1.114 94 F CA -0.593 57.344 58.000 -0.105 0.000 0.987 94 F CB 1.285 40.184 39.000 -0.169 0.000 1.130 94 F HN 0.314 nan 8.300 nan 0.000 0.458 95 F N 3.862 124.024 119.950 0.354 0.000 2.460 95 F HA 0.452 5.003 4.527 0.040 0.000 0.341 95 F C -2.399 173.467 175.800 0.112 0.000 1.130 95 F CA -2.711 55.419 58.000 0.218 0.000 0.962 95 F CB 1.278 40.330 39.000 0.086 0.000 1.171 95 F HN 0.209 nan 8.300 nan 0.000 0.436 96 P HA -0.023 nan 4.420 nan 0.000 0.269 96 P C 1.079 178.285 177.300 -0.156 0.000 1.209 96 P CA -0.129 62.700 63.100 -0.453 0.000 0.776 96 P CB 0.821 32.319 31.700 -0.338 0.000 0.876 97 V N 1.096 120.891 119.914 -0.198 0.000 2.469 97 V HA -0.294 3.843 4.120 0.030 0.000 0.251 97 V C 2.038 178.073 176.094 -0.098 0.000 1.064 97 V CA 1.792 64.007 62.300 -0.143 0.000 1.066 97 V CB -1.606 30.113 31.823 -0.173 0.000 0.667 97 V HN 0.548 nan 8.190 nan 0.000 0.461 98 Q N -0.503 119.255 119.800 -0.069 0.000 2.364 98 Q HA -0.137 4.221 4.340 0.030 0.000 0.209 98 Q C 2.067 178.088 176.000 0.034 0.000 0.977 98 Q CA 1.784 57.579 55.803 -0.012 0.000 0.885 98 Q CB -0.120 28.612 28.738 -0.009 0.000 0.941 98 Q HN 0.773 nan 8.270 nan 0.000 0.464 99 M N 0.106 119.736 119.600 0.051 0.000 2.541 99 M HA 0.131 4.629 4.480 0.030 0.000 0.252 99 M C -0.283 176.086 176.300 0.116 0.000 1.125 99 M CA 0.039 55.404 55.300 0.110 0.000 1.091 99 M CB 0.426 33.136 32.600 0.182 0.000 1.420 99 M HN 0.062 nan 8.290 nan 0.000 0.486 100 L N 1.957 123.230 121.223 0.083 0.000 2.485 100 L HA 0.034 4.392 4.340 0.030 0.000 0.275 100 L C 0.283 177.249 176.870 0.161 0.000 1.207 100 L CA 0.148 55.042 54.840 0.090 0.000 0.855 100 L CB 0.166 42.258 42.059 0.054 0.000 1.114 100 L HN 0.213 nan 8.230 nan 0.000 0.485 101 E N 2.632 122.907 120.200 0.125 0.000 2.374 101 E HA 0.290 4.657 4.350 0.030 0.000 0.260 101 E C -0.514 176.175 176.600 0.149 0.000 1.101 101 E CA -0.584 55.883 56.400 0.113 0.000 0.907 101 E CB 0.883 30.616 29.700 0.056 0.000 1.014 101 E HN 0.414 nan 8.360 nan 0.000 0.427 102 R N 0.956 121.490 120.500 0.057 0.000 2.460 102 R HA 0.265 4.622 4.340 0.030 0.000 0.303 102 R C 0.110 176.368 176.300 -0.069 0.000 0.968 102 R CA -0.325 55.726 56.100 -0.081 0.000 0.889 102 R CB 1.591 31.816 30.300 -0.124 0.000 1.123 102 R HN 0.661 nan 8.270 nan 0.000 0.455 103 T N -2.400 112.086 114.554 -0.113 0.000 2.892 103 T HA 0.139 4.507 4.350 0.030 0.000 0.280 103 T C 1.201 175.831 174.700 -0.116 0.000 1.004 103 T CA -0.756 61.304 62.100 -0.065 0.000 0.950 103 T CB 1.166 70.025 68.868 -0.013 0.000 1.309 103 T HN 0.644 nan 8.240 nan 0.000 0.592 104 E N 0.331 120.480 120.200 -0.085 0.000 2.058 104 E HA -0.175 4.193 4.350 0.030 0.000 0.194 104 E C 1.625 178.155 176.600 -0.116 0.000 0.997 104 E CA 1.364 57.712 56.400 -0.087 0.000 0.801 104 E CB -0.003 29.658 29.700 -0.064 0.000 0.746 104 E HN 0.618 nan 8.360 nan 0.000 0.450 105 K N -1.030 119.294 120.400 -0.125 0.000 2.412 105 K HA 0.193 4.530 4.320 0.030 0.000 0.202 105 K C 0.480 176.972 176.600 -0.181 0.000 1.102 105 K CA -0.221 55.990 56.287 -0.126 0.000 1.027 105 K CB 0.751 33.204 32.500 -0.079 0.000 0.931 105 K HN 0.044 nan 8.250 nan 0.000 0.557 106 N N -0.328 118.237 118.700 -0.225 0.000 3.566 106 N HA 0.437 5.195 4.740 0.030 0.000 0.354 106 N C -1.001 174.239 175.510 -0.451 0.000 1.632 106 N CA -0.405 52.505 53.050 -0.232 0.000 0.690 106 N CB 0.808 39.291 38.487 -0.008 0.000 2.273 106 N HN -0.217 nan 8.380 nan 0.000 0.643 107 F N 0.144 120.128 119.950 0.057 0.000 2.629 107 F HA 0.504 5.044 4.527 0.023 0.000 0.316 107 F C -0.151 175.688 175.800 0.064 0.000 1.081 107 F CA -0.674 57.354 58.000 0.046 0.000 0.954 107 F CB 2.126 41.140 39.000 0.024 0.000 1.337 107 F HN 0.346 nan 8.300 nan 0.000 0.474 108 K N 0.549 121.077 120.400 0.213 0.000 2.575 108 K HA 0.704 5.042 4.320 0.030 0.000 0.279 108 K C -2.177 174.386 176.600 -0.061 0.000 0.969 108 K CA -0.761 55.550 56.287 0.041 0.000 0.868 108 K CB 2.184 34.690 32.500 0.009 0.000 1.457 108 K HN 0.622 nan 8.250 nan 0.000 0.426 109 I N 1.897 122.354 120.570 -0.190 0.000 2.382 109 I HA 0.309 4.497 4.170 0.030 0.000 0.286 109 I C -0.756 175.234 176.117 -0.212 0.000 1.002 109 I CA -0.510 60.636 61.300 -0.256 0.000 1.135 109 I CB 1.494 39.207 38.000 -0.478 0.000 1.288 109 I HN 0.678 nan 8.210 nan 0.000 0.448 110 D N 3.567 123.894 120.400 -0.122 0.000 2.758 110 D HA 0.246 4.903 4.640 0.030 0.000 0.262 110 D C 0.952 177.241 176.300 -0.017 0.000 1.113 110 D CA -0.368 53.570 54.000 -0.103 0.000 1.114 110 D CB 1.520 42.270 40.800 -0.083 0.000 1.363 110 D HN 0.331 nan 8.370 nan 0.000 0.617 111 E N -0.421 119.770 120.200 -0.016 0.000 2.160 111 E HA -0.134 4.234 4.350 0.030 0.000 0.195 111 E C 1.785 178.430 176.600 0.075 0.000 0.991 111 E CA 1.267 57.684 56.400 0.028 0.000 0.810 111 E CB -0.161 29.541 29.700 0.003 0.000 0.742 111 E HN 0.414 nan 8.360 nan 0.000 0.466 112 S N 0.010 115.744 115.700 0.057 0.000 2.406 112 S HA -0.040 4.448 4.470 0.030 0.000 0.228 112 S C 2.146 176.805 174.600 0.098 0.000 1.020 112 S CA 0.751 58.992 58.200 0.068 0.000 0.965 112 S CB -0.125 63.105 63.200 0.049 0.000 0.798 112 S HN 0.043 nan 8.310 nan 0.000 0.488 113 V N 0.078 120.059 119.914 0.111 0.000 2.949 113 V HA 0.109 4.246 4.120 0.030 0.000 0.245 113 V C 1.933 178.198 176.094 0.284 0.000 1.086 113 V CA 0.538 62.933 62.300 0.158 0.000 1.097 113 V CB -0.691 31.192 31.823 0.100 0.000 0.762 113 V HN 0.507 nan 8.190 nan 0.000 0.470 114 Y N 2.715 123.098 120.300 0.137 0.000 2.102 114 Y HA -0.210 4.365 4.550 0.042 0.000 0.280 114 Y C -0.280 175.801 175.900 0.301 0.000 1.178 114 Y CA 2.412 60.671 58.100 0.264 0.000 1.146 114 Y CB -1.443 37.076 38.460 0.098 0.000 0.968 114 Y HN 0.333 nan 8.280 nan 0.000 0.504 115 P HA -0.127 nan 4.420 nan 0.000 0.225 115 P C 1.187 178.482 177.300 -0.009 0.000 1.148 115 P CA 1.500 64.626 63.100 0.045 0.000 0.779 115 P CB -0.140 31.619 31.700 0.097 0.000 0.780 116 L N -2.165 119.088 121.223 0.050 0.000 2.558 116 L HA 0.175 4.533 4.340 0.030 0.000 0.225 116 L C 1.472 178.278 176.870 -0.108 0.000 1.128 116 L CA -0.276 54.575 54.840 0.019 0.000 0.868 116 L CB -0.867 41.247 42.059 0.091 0.000 1.006 116 L HN -0.032 nan 8.230 nan 0.000 0.454 117 G N 0.728 109.338 108.800 -0.316 0.000 2.594 117 G HA2 0.385 4.362 3.960 0.030 0.000 0.243 117 G HA3 0.385 4.362 3.960 0.030 0.000 0.243 117 G C -0.268 174.348 174.900 -0.474 0.000 1.229 117 G CA -0.447 44.092 45.100 -0.935 0.000 0.843 117 G HN 0.010 nan 8.290 nan 0.000 0.578 118 L N 0.885 121.893 121.223 -0.359 0.000 2.343 118 L HA 0.393 4.750 4.340 0.030 0.000 0.275 118 L C 0.282 177.128 176.870 -0.040 0.000 1.056 118 L CA -0.983 53.780 54.840 -0.129 0.000 0.804 118 L CB 1.319 43.346 42.059 -0.053 0.000 1.203 118 L HN 0.420 nan 8.230 nan 0.000 0.440 119 E N 1.394 121.579 120.200 -0.024 0.000 2.345 119 E HA 0.089 4.457 4.350 0.030 0.000 0.259 119 E C 0.861 177.444 176.600 -0.028 0.000 1.117 119 E CA -0.290 56.133 56.400 0.038 0.000 0.913 119 E CB 1.918 31.631 29.700 0.022 0.000 1.057 119 E HN 0.598 nan 8.360 nan 0.000 0.432 120 I N 1.012 121.579 120.570 -0.005 0.000 2.361 120 I HA -0.277 3.910 4.170 0.030 0.000 0.251 120 I C 1.879 177.923 176.117 -0.121 0.000 1.133 120 I CA 1.677 62.861 61.300 -0.193 0.000 1.413 120 I CB 0.040 38.002 38.000 -0.063 0.000 1.073 120 I HN 0.561 nan 8.210 nan 0.000 0.424 121 A N 0.490 123.285 122.820 -0.042 0.000 1.933 121 A HA -0.224 4.114 4.320 0.030 0.000 0.218 121 A C 2.123 179.694 177.584 -0.021 0.000 1.175 121 A CA 1.863 53.887 52.037 -0.021 0.000 0.628 121 A CB -0.615 18.381 19.000 -0.007 0.000 0.814 121 A HN 0.624 nan 8.150 nan 0.000 0.444 122 E N -0.331 119.846 120.200 -0.038 0.000 2.107 122 E HA -0.079 4.288 4.350 0.030 0.000 0.191 122 E C 1.931 178.508 176.600 -0.038 0.000 0.982 122 E CA 1.058 57.444 56.400 -0.024 0.000 0.809 122 E CB -0.266 29.418 29.700 -0.027 0.000 0.756 122 E HN 0.404 nan 8.360 nan 0.000 0.459 123 V N 1.764 121.600 119.914 -0.129 0.000 2.261 123 V HA -0.276 3.862 4.120 0.030 0.000 0.246 123 V C 2.439 178.547 176.094 0.024 0.000 1.047 123 V CA 1.910 64.105 62.300 -0.176 0.000 1.015 123 V CB -0.796 30.696 31.823 -0.551 0.000 0.642 123 V HN 0.321 nan 8.190 nan 0.000 0.446 124 A N 0.656 123.517 122.820 0.067 0.000 1.948 124 A HA -0.161 4.177 4.320 0.030 0.000 0.220 124 A C 2.368 179.950 177.584 -0.002 0.000 1.177 124 A CA 2.001 54.044 52.037 0.011 0.000 0.636 124 A CB -1.264 17.703 19.000 -0.055 0.000 0.815 124 A HN 0.579 nan 8.150 nan 0.000 0.449 125 G N -0.482 108.359 108.800 0.067 0.000 2.498 125 G HA2 -0.199 3.779 3.960 0.030 0.000 0.219 125 G HA3 -0.199 3.779 3.960 0.030 0.000 0.219 125 G C 1.468 176.485 174.900 0.195 0.000 1.119 125 G CA 0.984 46.192 45.100 0.179 0.000 0.766 125 G HN 0.635 nan 8.290 nan 0.000 0.552 126 K N -0.462 120.000 120.400 0.103 0.000 2.360 126 K HA -0.047 4.291 4.320 0.030 0.000 0.201 126 K C 1.867 178.477 176.600 0.017 0.000 1.046 126 K CA 0.556 56.888 56.287 0.076 0.000 0.940 126 K CB -0.275 32.267 32.500 0.071 0.000 0.748 126 K HN 0.371 nan 8.250 nan 0.000 0.465 127 F N 0.626 120.447 119.950 -0.216 0.000 2.154 127 F HA -0.235 4.309 4.527 0.029 0.000 0.301 127 F C 1.246 176.779 175.800 -0.444 0.000 1.087 127 F CA 1.552 59.283 58.000 -0.447 0.000 1.274 127 F CB -0.056 38.488 39.000 -0.760 0.000 1.009 127 F HN -0.078 nan 8.300 nan 0.000 0.485 128 F N 0.237 120.225 119.950 0.063 0.000 2.797 128 F HA 0.149 4.694 4.527 0.029 0.000 0.302 128 F C 1.053 176.817 175.800 -0.059 0.000 1.130 128 F CA -0.119 57.881 58.000 -0.001 0.000 1.387 128 F CB -0.847 38.201 39.000 0.080 0.000 1.107 128 F HN -0.128 nan 8.300 nan 0.000 0.577 129 Q N 1.233 121.067 119.800 0.057 0.000 2.352 129 Q HA 0.102 4.460 4.340 0.030 0.000 0.260 129 Q C 0.318 176.295 176.000 -0.039 0.000 0.976 129 Q CA 0.025 55.841 55.803 0.022 0.000 0.881 129 Q CB 0.915 29.666 28.738 0.021 0.000 1.235 129 Q HN 0.367 nan 8.270 nan 0.000 0.419 130 E N 0.000 120.189 120.200 -0.018 0.000 2.725 130 E HA 0.000 4.368 4.350 0.030 0.000 0.291 130 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 130 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440