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 3fo9_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScVVSGLTFS RFWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATHYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcKIYFYSFS DATA SEQUENCE XYWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.482 176.600 -0.197 0.000 1.382 1 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 1 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 2 V N 2.591 122.300 119.914 -0.342 0.000 2.530 2 V HA 0.388 4.509 4.120 0.001 0.000 0.282 2 V C 0.446 176.350 176.094 -0.317 0.000 1.048 2 V CA 0.199 62.219 62.300 -0.466 0.000 0.997 2 V CB 1.367 32.559 31.823 -1.052 0.000 0.987 2 V HN 0.297 nan 8.190 nan 0.000 0.477 3 K N 4.220 124.505 120.400 -0.192 0.000 2.513 3 K HA 0.677 4.997 4.320 0.001 0.000 0.251 3 K C -2.085 174.491 176.600 -0.039 0.000 0.939 3 K CA -0.745 55.489 56.287 -0.089 0.000 0.793 3 K CB 1.779 34.244 32.500 -0.059 0.000 1.241 3 K HN 0.475 nan 8.250 nan 0.000 0.431 4 L N 2.819 124.049 121.223 0.011 0.000 2.385 4 L HA 0.458 4.798 4.340 0.001 0.000 0.273 4 L C -0.787 176.116 176.870 0.056 0.000 0.990 4 L CA -0.299 54.564 54.840 0.039 0.000 0.821 4 L CB 2.036 44.135 42.059 0.066 0.000 1.279 4 L HN 0.597 nan 8.230 nan 0.000 0.412 5 E N 2.121 122.345 120.200 0.041 0.000 2.255 5 E HA 0.368 4.719 4.350 0.001 0.000 0.256 5 E C -1.178 175.464 176.600 0.069 0.000 0.887 5 E CA -0.664 55.768 56.400 0.054 0.000 0.782 5 E CB 1.552 31.271 29.700 0.032 0.000 1.214 5 E HN 0.504 nan 8.360 nan 0.000 0.417 6 E N 1.086 121.354 120.200 0.112 0.000 2.313 6 E HA 0.372 4.723 4.350 0.001 0.000 0.272 6 E C -0.498 176.181 176.600 0.131 0.000 1.038 6 E CA -0.273 56.234 56.400 0.180 0.000 0.863 6 E CB 1.360 31.232 29.700 0.286 0.000 1.060 6 E HN 0.406 nan 8.360 nan 0.000 0.402 7 S N -0.191 115.589 115.700 0.134 0.000 2.651 7 S HA 0.790 5.260 4.470 0.001 0.000 0.279 7 S C 0.598 175.223 174.600 0.042 0.000 1.148 7 S CA -0.452 57.789 58.200 0.068 0.000 0.837 7 S CB 1.730 64.958 63.200 0.046 0.000 1.138 7 S HN 0.925 nan 8.310 nan 0.000 0.478 8 G N -0.595 108.200 108.800 -0.008 0.000 2.211 8 G HA2 0.064 4.025 3.960 0.001 0.000 0.201 8 G HA3 0.064 4.025 3.960 0.001 0.000 0.201 8 G C 0.628 175.470 174.900 -0.098 0.000 0.997 8 G CA 0.050 45.120 45.100 -0.052 0.000 0.652 8 G HN 1.443 nan 8.290 nan 0.000 0.500 9 G N -0.296 108.452 108.800 -0.087 0.000 2.684 9 G HA2 0.714 4.675 3.960 0.001 0.000 0.255 9 G HA3 0.714 4.675 3.960 0.001 0.000 0.255 9 G C 0.742 175.586 174.900 -0.093 0.000 1.219 9 G CA 1.207 46.244 45.100 -0.105 0.000 0.901 9 G HN 1.838 nan 8.290 nan 0.000 0.548 10 G N -1.613 107.132 108.800 -0.092 0.000 2.339 10 G HA2 0.426 4.386 3.960 0.001 0.000 0.275 10 G HA3 0.426 4.386 3.960 0.001 0.000 0.275 10 G C -1.577 173.279 174.900 -0.073 0.000 1.323 10 G CA -0.282 44.766 45.100 -0.088 0.000 0.927 10 G HN 1.315 nan 8.290 nan 0.000 0.486 11 L N 0.410 121.599 121.223 -0.055 0.000 2.292 11 L HA 0.862 5.203 4.340 0.001 0.000 0.284 11 L C -0.037 176.836 176.870 0.006 0.000 1.065 11 L CA -0.707 54.127 54.840 -0.010 0.000 0.806 11 L CB 1.370 43.446 42.059 0.029 0.000 1.175 11 L HN 1.154 nan 8.230 nan 0.000 0.431 12 V N 5.303 125.231 119.914 0.023 0.000 2.841 12 V HA 0.456 4.576 4.120 0.001 0.000 0.310 12 V C -0.453 175.669 176.094 0.046 0.000 1.090 12 V CA -0.584 61.725 62.300 0.015 0.000 0.930 12 V CB 2.252 34.060 31.823 -0.025 0.000 1.014 12 V HN 0.925 nan 8.190 nan 0.000 0.425 13 Q N 5.423 125.246 119.800 0.039 0.000 2.373 13 Q HA 0.302 4.643 4.340 0.001 0.000 0.255 13 Q C -2.370 173.651 176.000 0.036 0.000 0.980 13 Q CA -1.334 54.495 55.803 0.043 0.000 0.882 13 Q CB 0.724 29.480 28.738 0.029 0.000 1.249 13 Q HN 0.534 nan 8.270 nan 0.000 0.438 14 P HA -0.102 nan 4.420 nan 0.000 0.264 14 P C 0.414 177.728 177.300 0.024 0.000 1.183 14 P CA 1.276 64.397 63.100 0.036 0.000 0.763 14 P CB 0.388 32.108 31.700 0.033 0.000 0.807 15 G N 1.654 110.468 108.800 0.023 0.000 2.217 15 G HA2 -0.175 3.785 3.960 0.001 0.000 0.246 15 G HA3 -0.175 3.785 3.960 0.001 0.000 0.246 15 G C 0.673 175.577 174.900 0.008 0.000 0.990 15 G CA -0.079 45.030 45.100 0.015 0.000 0.627 15 G HN 0.885 nan 8.290 nan 0.000 0.522 16 G N -0.120 108.684 108.800 0.007 0.000 2.588 16 G HA2 0.681 4.642 3.960 0.001 0.000 0.278 16 G HA3 0.681 4.642 3.960 0.001 0.000 0.278 16 G C 0.361 175.248 174.900 -0.022 0.000 1.307 16 G CA 0.985 46.080 45.100 -0.008 0.000 1.016 16 G HN 1.726 nan 8.290 nan 0.000 0.503 17 S N -1.850 113.823 115.700 -0.045 0.000 2.599 17 S HA 0.789 5.259 4.470 0.001 0.000 0.287 17 S C -0.647 173.885 174.600 -0.113 0.000 1.105 17 S CA -0.762 57.392 58.200 -0.077 0.000 0.899 17 S CB 2.095 65.254 63.200 -0.070 0.000 1.100 17 S HN 0.852 nan 8.310 nan 0.000 0.482 18 M N 1.462 120.958 119.600 -0.173 0.000 2.414 18 M HA 0.488 4.969 4.480 0.001 0.000 0.287 18 M C -2.144 174.001 176.300 -0.259 0.000 1.181 18 M CA -0.346 54.830 55.300 -0.207 0.000 0.933 18 M CB 2.127 34.578 32.600 -0.248 0.000 1.732 18 M HN 0.886 nan 8.290 nan 0.000 0.486 19 K N 4.908 125.182 120.400 -0.211 0.000 2.323 19 K HA 0.649 4.969 4.320 0.001 0.000 0.259 19 K C -1.854 174.636 176.600 -0.184 0.000 0.947 19 K CA -0.548 55.615 56.287 -0.205 0.000 0.819 19 K CB 1.195 33.614 32.500 -0.136 0.000 1.109 19 K HN 0.755 nan 8.250 nan 0.000 0.429 20 L N 2.035 123.097 121.223 -0.269 0.000 2.343 20 L HA 0.446 4.786 4.340 0.001 0.000 0.275 20 L C -0.043 176.889 176.870 0.103 0.000 1.056 20 L CA -0.821 53.897 54.840 -0.204 0.000 0.804 20 L CB 1.843 43.554 42.059 -0.580 0.000 1.203 20 L HN 0.531 nan 8.230 nan 0.000 0.440 21 S N 0.697 116.531 115.700 0.224 0.000 2.503 21 S HA 0.505 4.975 4.470 0.001 0.000 0.301 21 S C -1.070 173.691 174.600 0.269 0.000 1.087 21 S CA -0.559 57.796 58.200 0.257 0.000 1.042 21 S CB 1.875 65.194 63.200 0.199 0.000 1.043 21 S HN 0.718 nan 8.310 nan 0.000 0.489 22 c N 3.873 122.541 118.600 0.114 0.000 2.381 22 c HA 0.743 5.313 4.570 0.001 0.000 0.328 22 c C -0.389 173.652 174.090 -0.083 0.000 1.190 22 c CA -0.421 55.918 56.329 0.017 0.000 1.369 22 c CB -0.286 42.130 42.510 -0.156 0.000 2.029 22 c HN 0.726 nan 8.230 nan 0.000 0.448 23 V N 8.018 127.899 119.914 -0.055 0.000 2.394 23 V HA 0.711 4.832 4.120 0.001 0.000 0.282 23 V C -0.424 175.648 176.094 -0.036 0.000 1.031 23 V CA 0.007 62.254 62.300 -0.089 0.000 0.881 23 V CB 1.722 33.496 31.823 -0.082 0.000 0.982 23 V HN 0.781 nan 8.190 nan 0.000 0.451 24 V N 6.841 126.741 119.914 -0.023 0.000 2.435 24 V HA 0.723 4.844 4.120 0.001 0.000 0.290 24 V C 0.040 176.147 176.094 0.021 0.000 1.030 24 V CA -0.175 62.163 62.300 0.063 0.000 0.881 24 V CB 1.729 33.723 31.823 0.284 0.000 0.983 24 V HN 1.055 nan 8.190 nan 0.000 0.445 25 S N 2.036 117.732 115.700 -0.006 0.000 2.536 25 S HA 0.857 5.327 4.470 0.001 0.000 0.287 25 S C 0.417 174.982 174.600 -0.057 0.000 1.101 25 S CA 0.020 58.205 58.200 -0.025 0.000 0.950 25 S CB 1.973 65.151 63.200 -0.036 0.000 1.056 25 S HN 1.974 nan 8.310 nan 0.000 0.481 26 G N 0.328 109.096 108.800 -0.054 0.000 2.192 26 G HA2 -0.018 3.942 3.960 0.001 0.000 0.193 26 G HA3 -0.018 3.942 3.960 0.001 0.000 0.193 26 G C -0.504 174.340 174.900 -0.093 0.000 0.999 26 G CA 0.187 45.230 45.100 -0.095 0.000 0.659 26 G HN 1.685 nan 8.290 nan 0.000 0.503 27 L N -3.477 117.731 121.223 -0.025 0.000 2.654 27 L HA 0.906 5.247 4.340 0.001 0.000 0.257 27 L C -0.088 176.864 176.870 0.138 0.000 1.093 27 L CA -0.931 53.935 54.840 0.044 0.000 0.903 27 L CB 0.408 42.475 42.059 0.013 0.000 1.520 27 L HN -0.058 nan 8.230 nan 0.000 0.402 28 T N 1.436 116.101 114.554 0.186 0.000 3.176 28 T HA 0.201 4.552 4.350 0.001 0.000 0.301 28 T C 0.826 175.601 174.700 0.125 0.000 1.115 28 T CA 0.127 62.287 62.100 0.101 0.000 1.027 28 T CB -0.771 68.082 68.868 -0.026 0.000 1.063 28 T HN 0.537 nan 8.240 nan 0.000 0.669 29 F N 3.549 123.533 119.950 0.056 0.000 2.063 29 F HA -0.309 4.218 4.527 0.001 0.000 0.297 29 F C 2.515 178.331 175.800 0.028 0.000 1.099 29 F CA 2.406 60.454 58.000 0.081 0.000 1.220 29 F CB -0.343 38.680 39.000 0.040 0.000 0.972 29 F HN 0.557 nan 8.300 nan 0.000 0.487 30 S N -0.183 115.611 115.700 0.157 0.000 2.507 30 S HA -0.121 4.349 4.470 0.001 0.000 0.235 30 S C 1.836 176.333 174.600 -0.172 0.000 0.988 30 S CA 0.774 59.008 58.200 0.055 0.000 0.944 30 S CB -0.660 62.619 63.200 0.132 0.000 0.762 30 S HN 0.551 nan 8.310 nan 0.000 0.526 31 R N -0.323 119.924 120.500 -0.421 0.000 2.240 31 R HA 0.269 4.610 4.340 0.001 0.000 0.203 31 R C -0.661 175.129 176.300 -0.851 0.000 1.011 31 R CA 0.415 56.068 56.100 -0.745 0.000 1.007 31 R CB 0.037 29.664 30.300 -1.122 0.000 0.911 31 R HN 0.438 nan 8.270 nan 0.000 0.468 32 F N -1.112 118.748 119.950 -0.151 0.000 2.546 32 F HA 0.314 4.841 4.527 0.001 0.000 0.320 32 F C -0.023 175.688 175.800 -0.148 0.000 1.076 32 F CA -1.821 56.067 58.000 -0.188 0.000 0.928 32 F CB 0.488 39.386 39.000 -0.171 0.000 1.189 32 F HN -0.198 nan 8.300 nan 0.000 0.465 33 W N 2.963 124.124 121.300 -0.231 0.000 2.170 33 W HA 0.458 5.119 4.660 0.000 0.000 0.342 33 W C -0.135 175.969 176.519 -0.692 0.000 1.294 33 W CA -1.054 56.051 57.345 -0.400 0.000 1.246 33 W CB -0.033 29.195 29.460 -0.386 0.000 1.156 33 W HN 0.258 nan 8.180 nan 0.000 0.572 34 M N 1.583 121.078 119.600 -0.175 0.000 2.550 34 M HA 0.394 4.875 4.480 0.001 0.000 0.292 34 M C -0.516 175.868 176.300 0.139 0.000 1.221 34 M CA -0.554 54.668 55.300 -0.130 0.000 0.873 34 M CB 2.675 35.173 32.600 -0.169 0.000 1.727 34 M HN 0.225 nan 8.290 nan 0.000 0.459 35 S N 0.158 115.977 115.700 0.198 0.000 2.595 35 S HA 0.663 5.133 4.470 0.001 0.000 0.281 35 S C -2.041 172.540 174.600 -0.031 0.000 1.117 35 S CA -0.662 57.689 58.200 0.252 0.000 0.873 35 S CB 1.606 65.116 63.200 0.516 0.000 1.108 35 S HN 0.590 nan 8.310 nan 0.000 0.477 36 W N 1.223 122.569 121.300 0.077 0.000 2.496 36 W HA 0.703 5.364 4.660 0.000 0.000 0.327 36 W C -0.802 175.721 176.519 0.006 0.000 1.086 36 W CA -0.432 56.958 57.345 0.074 0.000 1.222 36 W CB 1.169 30.702 29.460 0.122 0.000 1.304 36 W HN 0.292 nan 8.180 nan 0.000 0.547 37 V N 3.713 123.807 119.914 0.301 0.000 2.709 37 V HA 0.576 4.696 4.120 0.001 0.000 0.308 37 V C -0.212 176.043 176.094 0.269 0.000 1.062 37 V CA -1.375 61.057 62.300 0.220 0.000 0.901 37 V CB 1.755 33.639 31.823 0.101 0.000 1.003 37 V HN 0.597 nan 8.190 nan 0.000 0.425 38 R N 3.131 123.679 120.500 0.080 0.000 2.832 38 R HA 0.837 5.177 4.340 0.001 0.000 0.271 38 R C -1.030 175.321 176.300 0.086 0.000 0.996 38 R CA -0.880 55.139 56.100 -0.134 0.000 0.977 38 R CB 2.380 32.197 30.300 -0.804 0.000 1.168 38 R HN 0.675 nan 8.270 nan 0.000 0.482 39 Q N 1.354 121.210 119.800 0.094 0.000 2.305 39 Q HA 0.380 4.721 4.340 0.001 0.000 0.271 39 Q C -1.715 174.341 176.000 0.095 0.000 1.046 39 Q CA -0.608 55.297 55.803 0.171 0.000 0.798 39 Q CB 2.324 31.272 28.738 0.350 0.000 1.286 39 Q HN 0.911 nan 8.270 nan 0.000 0.435 40 S N 1.906 117.659 115.700 0.088 0.000 2.564 40 S HA 0.551 5.022 4.470 0.001 0.000 0.274 40 S C -2.495 172.154 174.600 0.081 0.000 1.124 40 S CA -1.211 57.038 58.200 0.082 0.000 0.869 40 S CB 1.835 65.080 63.200 0.074 0.000 1.105 40 S HN 0.507 nan 8.310 nan 0.000 0.472 41 P HA -0.088 nan 4.420 nan 0.000 0.220 41 P C 1.214 178.554 177.300 0.066 0.000 1.148 41 P CA 1.040 64.184 63.100 0.073 0.000 0.803 41 P CB 0.076 31.823 31.700 0.078 0.000 0.782 42 E N 0.228 120.468 120.200 0.068 0.000 2.216 42 E HA -0.086 4.264 4.350 0.001 0.000 0.192 42 E C 1.268 177.901 176.600 0.055 0.000 0.988 42 E CA 1.163 57.599 56.400 0.060 0.000 0.834 42 E CB -0.409 29.329 29.700 0.062 0.000 0.772 42 E HN 0.339 nan 8.360 nan 0.000 0.479 43 K N -0.194 120.241 120.400 0.059 0.000 2.491 43 K HA 0.254 4.575 4.320 0.001 0.000 0.211 43 K C 0.816 177.454 176.600 0.063 0.000 1.210 43 K CA 0.324 56.645 56.287 0.057 0.000 1.003 43 K CB 1.731 34.265 32.500 0.057 0.000 1.009 43 K HN 0.179 nan 8.250 nan 0.000 0.577 44 G N 2.213 111.054 108.800 0.068 0.000 2.528 44 G HA2 -0.303 3.657 3.960 0.001 0.000 0.262 44 G HA3 -0.303 3.657 3.960 0.001 0.000 0.262 44 G C -0.548 174.411 174.900 0.099 0.000 1.200 44 G CA -0.514 44.631 45.100 0.076 0.000 0.951 44 G HN 0.079 nan 8.290 nan 0.000 0.566 45 L N 1.206 122.497 121.223 0.113 0.000 2.292 45 L HA 0.583 4.923 4.340 0.001 0.000 0.284 45 L C 0.325 177.290 176.870 0.158 0.000 1.065 45 L CA -0.152 54.785 54.840 0.162 0.000 0.806 45 L CB 1.290 43.465 42.059 0.195 0.000 1.175 45 L HN 0.583 nan 8.230 nan 0.000 0.431 46 E N 2.552 122.851 120.200 0.165 0.000 2.241 46 E HA 0.113 4.463 4.350 0.001 0.000 0.263 46 E C -1.481 175.245 176.600 0.210 0.000 0.882 46 E CA -0.721 55.778 56.400 0.164 0.000 0.769 46 E CB 1.859 31.617 29.700 0.096 0.000 1.185 46 E HN 0.431 nan 8.360 nan 0.000 0.415 47 W N 4.638 125.981 121.300 0.072 0.000 2.210 47 W HA 0.122 4.783 4.660 0.001 0.000 0.330 47 W C -0.251 176.335 176.519 0.112 0.000 1.334 47 W CA 0.146 57.532 57.345 0.068 0.000 1.227 47 W CB 0.647 30.118 29.460 0.018 0.000 1.178 47 W HN 0.340 nan 8.180 nan 0.000 0.560 48 V N 4.722 124.212 119.914 -0.707 0.000 2.743 48 V HA 0.467 4.588 4.120 0.001 0.000 0.237 48 V C 0.679 176.208 176.094 -0.941 0.000 1.113 48 V CA 0.894 62.886 62.300 -0.512 0.000 1.141 48 V CB -0.470 31.378 31.823 0.041 0.000 0.873 48 V HN 0.738 nan 8.190 nan 0.000 0.486 49 A N -0.172 122.036 122.820 -1.020 0.000 2.594 49 A HA 0.674 4.995 4.320 0.001 0.000 0.296 49 A C -1.147 176.375 177.584 -0.104 0.000 1.061 49 A CA -0.398 51.230 52.037 -0.680 0.000 0.689 49 A CB 1.625 20.417 19.000 -0.346 0.000 1.280 49 A HN 0.232 nan 8.150 nan 0.000 0.406 50 E N 1.395 121.714 120.200 0.198 0.000 2.227 50 E HA 0.772 5.122 4.350 0.001 0.000 0.268 50 E C -1.348 175.286 176.600 0.058 0.000 0.907 50 E CA -0.547 56.053 56.400 0.334 0.000 0.786 50 E CB 1.665 31.678 29.700 0.522 0.000 1.191 50 E HN 0.700 nan 8.360 nan 0.000 0.411 51 I N 1.908 122.506 120.570 0.046 0.000 3.239 51 I HA 0.172 4.342 4.170 0.001 0.000 0.314 51 I C 0.654 176.712 176.117 -0.099 0.000 1.126 51 I CA -0.065 61.223 61.300 -0.021 0.000 0.973 51 I CB 1.780 39.824 38.000 0.074 0.000 1.252 51 I HN 0.927 nan 8.210 nan 0.000 0.463 52 S N 0.838 116.404 115.700 -0.223 0.000 2.505 52 S HA -0.310 4.160 4.470 0.001 0.000 0.314 52 S C 0.595 175.145 174.600 -0.084 0.000 1.350 52 S CA 2.089 60.225 58.200 -0.107 0.000 1.202 52 S CB -1.488 61.684 63.200 -0.046 0.000 1.415 52 S HN 0.808 nan 8.310 nan 0.000 0.794 53 D N 1.660 121.980 120.400 -0.132 0.000 2.363 53 D HA 0.173 4.813 4.640 0.001 0.000 0.214 53 D C 0.213 176.450 176.300 -0.104 0.000 1.093 53 D CA 0.237 54.183 54.000 -0.091 0.000 0.837 53 D CB -0.162 40.584 40.800 -0.090 0.000 0.948 53 D HN 0.479 nan 8.370 nan 0.000 0.507 54 N N 0.727 119.340 118.700 -0.145 0.000 2.754 54 N HA -0.245 4.495 4.740 0.001 0.000 0.248 54 N C -0.618 174.912 175.510 0.033 0.000 1.093 54 N CA 0.397 53.412 53.050 -0.059 0.000 0.699 54 N CB -2.276 36.215 38.487 0.006 0.000 1.016 54 N HN 0.323 nan 8.380 nan 0.000 0.552 55 Y N -3.225 117.069 120.300 -0.010 0.000 3.225 55 Y HA -0.302 4.248 4.550 0.001 0.000 0.211 55 Y C 1.217 177.077 175.900 -0.066 0.000 1.223 55 Y CA 0.507 58.594 58.100 -0.022 0.000 1.284 55 Y CB -2.067 36.404 38.460 0.019 0.000 1.367 55 Y HN 0.461 nan 8.280 nan 0.000 0.566 56 A N 0.801 123.596 122.820 -0.041 0.000 2.567 56 A HA 0.403 4.724 4.320 0.001 0.000 0.240 56 A C 0.899 178.338 177.584 -0.242 0.000 1.053 56 A CA 0.743 52.692 52.037 -0.147 0.000 0.755 56 A CB 0.067 18.943 19.000 -0.206 0.000 0.978 56 A HN 0.647 nan 8.150 nan 0.000 0.507 57 T N 0.818 115.207 114.554 -0.276 0.000 2.908 57 T HA 0.730 5.080 4.350 0.001 0.000 0.290 57 T C -0.615 173.781 174.700 -0.507 0.000 1.034 57 T CA -0.651 61.269 62.100 -0.300 0.000 1.010 57 T CB 1.192 70.007 68.868 -0.088 0.000 1.068 57 T HN 0.712 nan 8.240 nan 0.000 0.481 58 H N -0.231 118.753 119.070 -0.142 0.000 2.768 58 H HA 0.610 5.166 4.556 0.001 0.000 0.371 58 H C -1.457 173.746 175.328 -0.209 0.000 1.151 58 H CA -0.640 55.428 56.048 0.033 0.000 1.165 58 H CB 1.701 31.588 29.762 0.209 0.000 1.722 58 H HN 0.634 nan 8.280 nan 0.000 0.543 59 Y N 0.071 120.537 120.300 0.278 0.000 2.499 59 Y HA 0.550 5.100 4.550 0.001 0.000 0.347 59 Y C 0.066 175.984 175.900 0.029 0.000 0.987 59 Y CA -1.256 56.842 58.100 -0.003 0.000 1.044 59 Y CB 1.635 40.090 38.460 -0.009 0.000 1.245 59 Y HN 0.781 nan 8.280 nan 0.000 0.461 60 A N 1.807 124.575 122.820 -0.087 0.000 2.498 60 A HA 0.103 4.423 4.320 0.001 0.000 0.239 60 A C 1.198 178.833 177.584 0.085 0.000 1.068 60 A CA -0.270 51.819 52.037 0.087 0.000 0.766 60 A CB 0.305 19.290 19.000 -0.024 0.000 1.003 60 A HN 0.878 nan 8.150 nan 0.000 0.497 61 E N 1.411 121.671 120.200 0.100 0.000 2.160 61 E HA -0.165 4.186 4.350 0.001 0.000 0.195 61 E C 2.347 178.938 176.600 -0.016 0.000 0.991 61 E CA 1.679 58.110 56.400 0.051 0.000 0.810 61 E CB -0.343 29.391 29.700 0.057 0.000 0.742 61 E HN 0.888 nan 8.360 nan 0.000 0.466 62 S N 0.189 115.869 115.700 -0.034 0.000 2.419 62 S HA -0.108 4.363 4.470 0.001 0.000 0.233 62 S C 2.020 176.499 174.600 -0.202 0.000 1.016 62 S CA 1.282 59.429 58.200 -0.088 0.000 0.974 62 S CB -0.289 62.870 63.200 -0.068 0.000 0.786 62 S HN 0.188 nan 8.310 nan 0.000 0.492 63 V N -2.668 117.093 119.914 -0.256 0.000 3.556 63 V HA 0.426 4.547 4.120 0.001 0.000 0.287 63 V C 0.457 176.352 176.094 -0.331 0.000 1.422 63 V CA -0.557 61.438 62.300 -0.510 0.000 1.038 63 V CB -0.626 30.717 31.823 -0.800 0.000 0.850 63 V HN 0.274 nan 8.190 nan 0.000 0.437 64 K N 1.824 122.112 120.400 -0.187 0.000 2.453 64 K HA 0.349 4.669 4.320 0.001 0.000 0.280 64 K C 1.265 177.721 176.600 -0.241 0.000 1.045 64 K CA 1.173 57.318 56.287 -0.237 0.000 1.059 64 K CB -0.003 32.449 32.500 -0.081 0.000 0.901 64 K HN 0.917 nan 8.250 nan 0.000 0.475 65 G N 3.640 112.250 108.800 -0.317 0.000 2.143 65 G HA2 -0.288 3.672 3.960 0.001 0.000 0.249 65 G HA3 -0.288 3.672 3.960 0.001 0.000 0.249 65 G C 0.513 175.339 174.900 -0.123 0.000 0.981 65 G CA 0.737 45.721 45.100 -0.192 0.000 0.665 65 G HN 0.736 nan 8.290 nan 0.000 0.528 66 K N -1.609 118.720 120.400 -0.117 0.000 2.380 66 K HA 0.379 4.700 4.320 0.001 0.000 0.200 66 K C 0.120 176.881 176.600 0.268 0.000 1.201 66 K CA 0.112 56.410 56.287 0.019 0.000 0.916 66 K CB 0.632 33.079 32.500 -0.087 0.000 1.187 66 K HN 0.166 nan 8.250 nan 0.000 0.498 67 F N 1.477 121.347 119.950 -0.133 0.000 2.458 67 F HA 0.399 4.927 4.527 0.000 0.000 0.330 67 F C 0.028 175.786 175.800 -0.069 0.000 1.082 67 F CA -1.168 56.788 58.000 -0.073 0.000 0.995 67 F CB 1.906 40.916 39.000 0.017 0.000 1.170 67 F HN -0.274 nan 8.300 nan 0.000 0.478 68 T N 4.147 118.812 114.554 0.185 0.000 2.881 68 T HA 0.470 4.820 4.350 0.001 0.000 0.291 68 T C -0.477 174.378 174.700 0.257 0.000 0.990 68 T CA -0.391 61.850 62.100 0.234 0.000 0.976 68 T CB 1.551 70.475 68.868 0.093 0.000 0.970 68 T HN 0.493 nan 8.240 nan 0.000 0.438 69 I N 3.708 124.510 120.570 0.386 0.000 2.396 69 I HA 0.626 4.796 4.170 0.001 0.000 0.292 69 I C -0.069 176.201 176.117 0.255 0.000 0.999 69 I CA 0.095 61.574 61.300 0.298 0.000 1.310 69 I CB 0.648 38.795 38.000 0.247 0.000 1.404 69 I HN 0.817 nan 8.210 nan 0.000 0.496 70 S N 6.966 122.840 115.700 0.291 0.000 2.607 70 S HA 0.720 5.190 4.470 0.001 0.000 0.273 70 S C -0.961 173.825 174.600 0.309 0.000 1.148 70 S CA -1.081 57.262 58.200 0.238 0.000 0.833 70 S CB 2.051 65.360 63.200 0.182 0.000 1.130 70 S HN 0.847 nan 8.310 nan 0.000 0.470 71 R N -0.030 120.598 120.500 0.214 0.000 2.795 71 R HA 0.708 5.048 4.340 0.001 0.000 0.275 71 R C -2.043 174.363 176.300 0.177 0.000 0.981 71 R CA -0.696 55.562 56.100 0.264 0.000 0.917 71 R CB 1.556 32.074 30.300 0.364 0.000 1.202 71 R HN 0.571 nan 8.270 nan 0.000 0.469 72 D N 1.193 121.688 120.400 0.159 0.000 2.438 72 D HA 0.160 4.801 4.640 0.001 0.000 0.257 72 D C -0.291 176.008 176.300 -0.002 0.000 1.148 72 D CA -0.410 53.635 54.000 0.076 0.000 0.902 72 D CB 1.259 42.129 40.800 0.116 0.000 1.062 72 D HN 0.482 nan 8.370 nan 0.000 0.518 73 D N 0.791 121.282 120.400 0.153 0.000 2.144 73 D HA -0.179 4.462 4.640 0.001 0.000 0.199 73 D C 1.964 178.303 176.300 0.065 0.000 0.984 73 D CA 1.153 55.299 54.000 0.242 0.000 0.834 73 D CB 0.074 41.071 40.800 0.328 0.000 0.955 73 D HN 0.499 nan 8.370 nan 0.000 0.465 74 S N -0.276 115.444 115.700 0.033 0.000 2.442 74 S HA -0.101 4.369 4.470 0.001 0.000 0.236 74 S C 1.542 176.107 174.600 -0.058 0.000 1.007 74 S CA 0.878 59.078 58.200 0.001 0.000 0.965 74 S CB -0.011 63.196 63.200 0.012 0.000 0.773 74 S HN 0.156 nan 8.310 nan 0.000 0.504 75 K N 0.157 120.480 120.400 -0.128 0.000 2.438 75 K HA 0.308 4.628 4.320 0.001 0.000 0.206 75 K C -0.169 176.215 176.600 -0.359 0.000 1.081 75 K CA 0.371 56.553 56.287 -0.174 0.000 1.053 75 K CB 0.702 33.141 32.500 -0.103 0.000 0.908 75 K HN 0.257 nan 8.250 nan 0.000 0.556 76 S N 1.720 117.026 115.700 -0.658 0.000 3.614 76 S HA -0.178 4.292 4.470 0.001 0.000 0.360 76 S C -0.405 173.433 174.600 -1.269 0.000 1.023 76 S CA 0.838 58.223 58.200 -1.358 0.000 1.114 76 S CB -1.026 61.852 63.200 -0.537 0.000 0.907 76 S HN 0.345 nan 8.310 nan 0.000 0.470 77 R N -0.216 119.662 120.500 -1.037 0.000 2.599 77 R HA 0.649 4.989 4.340 0.001 0.000 0.295 77 R C -0.564 175.459 176.300 -0.462 0.000 0.963 77 R CA -0.858 54.863 56.100 -0.631 0.000 0.883 77 R CB 1.582 31.561 30.300 -0.534 0.000 1.171 77 R HN 0.229 nan 8.270 nan 0.000 0.450 78 L N 2.662 123.730 121.223 -0.258 0.000 2.331 78 L HA 0.521 4.862 4.340 0.001 0.000 0.275 78 L C -1.488 175.291 176.870 -0.152 0.000 1.022 78 L CA -0.381 54.433 54.840 -0.044 0.000 0.812 78 L CB 1.075 43.184 42.059 0.082 0.000 1.257 78 L HN 0.437 nan 8.230 nan 0.000 0.435 79 Y N 4.030 124.578 120.300 0.414 0.000 2.570 79 Y HA 0.703 5.253 4.550 0.001 0.000 0.345 79 Y C -0.988 175.098 175.900 0.311 0.000 1.014 79 Y CA -0.897 57.407 58.100 0.340 0.000 1.063 79 Y CB 1.930 40.468 38.460 0.130 0.000 1.272 79 Y HN 0.469 nan 8.280 nan 0.000 0.477 80 L N 2.580 123.824 121.223 0.034 0.000 2.446 80 L HA 0.498 4.838 4.340 0.001 0.000 0.268 80 L C -0.927 175.718 176.870 -0.376 0.000 0.975 80 L CA -0.515 54.090 54.840 -0.392 0.000 0.848 80 L CB 1.373 42.644 42.059 -1.313 0.000 1.225 80 L HN 0.684 nan 8.230 nan 0.000 0.410 81 Q N 3.927 123.595 119.800 -0.220 0.000 2.260 81 Q HA 0.866 5.206 4.340 0.001 0.000 0.242 81 Q C -1.693 174.106 176.000 -0.335 0.000 0.932 81 Q CA 0.019 55.685 55.803 -0.229 0.000 0.891 81 Q CB 1.320 29.990 28.738 -0.114 0.000 1.222 81 Q HN 0.708 nan 8.270 nan 0.000 0.453 82 L N 1.879 123.148 121.223 0.076 0.000 2.731 82 L HA 0.499 4.840 4.340 0.001 0.000 0.256 82 L C -0.983 175.932 176.870 0.075 0.000 0.947 82 L CA -0.613 54.290 54.840 0.104 0.000 0.914 82 L CB 2.118 44.222 42.059 0.075 0.000 1.470 82 L HN 0.656 nan 8.230 nan 0.000 0.421 83 R N -0.721 119.832 120.500 0.088 0.000 2.892 83 R HA 0.488 4.828 4.340 0.001 0.000 0.265 83 R C 0.812 177.163 176.300 0.085 0.000 1.025 83 R CA -0.211 55.929 56.100 0.067 0.000 0.982 83 R CB 1.828 32.157 30.300 0.048 0.000 1.185 83 R HN 0.773 nan 8.270 nan 0.000 0.484 84 T N -1.643 112.956 114.554 0.075 0.000 2.737 84 T HA -0.200 4.150 4.350 0.001 0.000 0.269 84 T C 1.336 176.096 174.700 0.099 0.000 1.040 84 T CA 1.627 63.780 62.100 0.089 0.000 1.142 84 T CB -0.195 68.718 68.868 0.075 0.000 0.861 84 T HN 0.749 nan 8.240 nan 0.000 0.456 85 E N 1.472 121.723 120.200 0.084 0.000 2.516 85 E HA -0.103 4.247 4.350 0.001 0.000 0.199 85 E C 0.724 177.394 176.600 0.117 0.000 1.069 85 E CA 0.684 57.135 56.400 0.085 0.000 0.876 85 E CB -0.330 29.405 29.700 0.058 0.000 0.843 85 E HN 0.535 nan 8.360 nan 0.000 0.530 86 D N 1.482 121.976 120.400 0.157 0.000 2.340 86 D HA 0.008 4.649 4.640 0.001 0.000 0.220 86 D C -0.058 176.433 176.300 0.318 0.000 1.039 86 D CA 0.309 54.469 54.000 0.267 0.000 0.866 86 D CB 0.164 41.162 40.800 0.330 0.000 0.913 86 D HN 0.056 nan 8.370 nan 0.000 0.523 87 T N 0.891 115.575 114.554 0.218 0.000 2.908 87 T HA 0.423 4.774 4.350 0.001 0.000 0.301 87 T C 0.623 175.449 174.700 0.210 0.000 1.019 87 T CA 0.211 62.438 62.100 0.210 0.000 1.152 87 T CB 1.223 70.186 68.868 0.158 0.000 0.966 87 T HN 0.223 nan 8.240 nan 0.000 0.540 88 G N 1.912 110.860 108.800 0.246 0.000 2.322 88 G HA2 0.430 4.390 3.960 0.001 0.000 0.295 88 G HA3 0.430 4.390 3.960 0.001 0.000 0.295 88 G C -1.447 173.540 174.900 0.144 0.000 1.369 88 G CA -1.101 44.072 45.100 0.123 0.000 0.821 88 G HN 0.699 nan 8.290 nan 0.000 0.536 89 I N 0.828 121.412 120.570 0.023 0.000 2.396 89 I HA 0.285 4.455 4.170 0.001 0.000 0.289 89 I C -0.761 175.256 176.117 -0.165 0.000 1.056 89 I CA -0.358 60.900 61.300 -0.070 0.000 1.365 89 I CB 0.622 38.506 38.000 -0.193 0.000 1.407 89 I HN 0.303 nan 8.210 nan 0.000 0.509 90 Y N 6.215 126.438 120.300 -0.128 0.000 2.328 90 Y HA 0.419 4.969 4.550 0.000 0.000 0.337 90 Y C -0.547 175.428 175.900 0.124 0.000 1.008 90 Y CA -0.392 57.754 58.100 0.076 0.000 1.129 90 Y CB 0.819 39.319 38.460 0.066 0.000 1.185 90 Y HN 0.332 nan 8.280 nan 0.000 0.476 91 Y N 2.020 122.623 120.300 0.504 0.000 2.377 91 Y HA 0.481 5.032 4.550 0.000 0.000 0.339 91 Y C 0.294 176.277 175.900 0.138 0.000 1.011 91 Y CA -1.415 56.903 58.100 0.363 0.000 1.093 91 Y CB 1.101 39.800 38.460 0.400 0.000 1.201 91 Y HN 0.701 nan 8.280 nan 0.000 0.455 92 c N 2.382 120.927 118.600 -0.092 0.000 2.398 92 c HA 0.862 5.432 4.570 0.001 0.000 0.364 92 c C -0.442 173.504 174.090 -0.239 0.000 1.219 92 c CA -1.002 54.970 56.329 -0.595 0.000 2.312 92 c CB 0.743 42.643 42.510 -1.016 0.000 2.428 92 c HN 0.964 nan 8.230 nan 0.000 0.564 93 K N 2.070 122.311 120.400 -0.265 0.000 2.525 93 K HA 0.705 5.026 4.320 0.001 0.000 0.254 93 K C -2.225 174.396 176.600 0.034 0.000 0.934 93 K CA -0.538 55.646 56.287 -0.172 0.000 0.802 93 K CB 2.149 34.306 32.500 -0.572 0.000 1.295 93 K HN 0.993 nan 8.250 nan 0.000 0.433 94 I N 4.333 124.987 120.570 0.140 0.000 2.569 94 I HA 0.582 4.752 4.170 0.001 0.000 0.296 94 I C -1.714 174.571 176.117 0.280 0.000 1.028 94 I CA -0.725 60.646 61.300 0.117 0.000 1.082 94 I CB 1.371 39.437 38.000 0.109 0.000 1.264 94 I HN 0.788 nan 8.210 nan 0.000 0.429 95 Y N 4.883 125.204 120.300 0.036 0.000 2.656 95 Y HA 0.755 5.305 4.550 0.001 0.000 0.334 95 Y C -1.713 173.869 175.900 -0.531 0.000 1.179 95 Y CA -1.395 56.555 58.100 -0.251 0.000 1.050 95 Y CB 0.944 39.291 38.460 -0.189 0.000 1.308 95 Y HN 0.525 nan 8.280 nan 0.000 0.456 96 F N -0.347 119.029 119.950 -0.956 0.000 2.877 96 F HA 0.406 4.933 4.527 0.001 0.000 0.319 96 F C -0.224 175.165 175.800 -0.686 0.000 1.174 96 F CA -1.917 55.489 58.000 -0.989 0.000 0.903 96 F CB 0.614 38.746 39.000 -1.446 0.000 1.357 96 F HN 0.526 nan 8.300 nan 0.000 0.472 97 Y N 0.401 120.061 120.300 -1.066 0.000 2.193 97 Y HA -0.161 4.389 4.550 0.001 0.000 0.285 97 Y C 2.222 177.891 175.900 -0.385 0.000 1.166 97 Y CA 2.042 59.734 58.100 -0.679 0.000 1.181 97 Y CB -0.584 37.424 38.460 -0.754 0.000 0.976 97 Y HN 0.446 nan 8.280 nan 0.000 0.520 98 S N -1.265 114.356 115.700 -0.131 0.000 2.559 98 S HA 0.310 4.780 4.470 0.001 0.000 0.226 98 S C -0.293 174.367 174.600 0.099 0.000 1.000 98 S CA -0.517 57.702 58.200 0.031 0.000 0.948 98 S CB -0.741 62.551 63.200 0.153 0.000 0.870 98 S HN 0.295 nan 8.310 nan 0.000 0.497 99 F N -0.835 119.102 119.950 -0.022 0.000 2.686 99 F HA 0.909 5.436 4.527 0.001 0.000 0.311 99 F C -0.700 174.968 175.800 -0.219 0.000 1.128 99 F CA -0.995 56.889 58.000 -0.193 0.000 0.946 99 F CB 1.161 40.006 39.000 -0.258 0.000 1.336 99 F HN -0.024 nan 8.300 nan 0.000 0.457 103 W N 1.295 122.703 121.300 0.180 0.000 2.689 103 W HA 0.764 5.424 4.660 0.001 0.000 0.340 103 W C 0.545 177.147 176.519 0.138 0.000 1.060 103 W CA -1.174 56.237 57.345 0.110 0.000 1.218 103 W CB 1.346 30.788 29.460 -0.029 0.000 1.410 103 W HN 0.729 nan 8.180 nan 0.000 0.528 104 G N 0.958 109.995 108.800 0.394 0.000 2.553 104 G HA2 0.189 4.150 3.960 0.001 0.000 0.278 104 G HA3 0.189 4.150 3.960 0.001 0.000 0.278 104 G C 0.668 175.803 174.900 0.393 0.000 1.349 104 G CA -0.300 44.983 45.100 0.305 0.000 1.037 104 G HN 0.533 nan 8.290 nan 0.000 0.508 105 Q N -0.626 119.343 119.800 0.281 0.000 2.432 105 Q HA 0.249 4.589 4.340 0.001 0.000 0.205 105 Q C 0.874 177.036 176.000 0.270 0.000 0.945 105 Q CA 0.936 56.898 55.803 0.266 0.000 0.924 105 Q CB -0.106 28.721 28.738 0.148 0.000 1.016 105 Q HN 1.732 nan 8.270 nan 0.000 0.503 106 G N 0.554 109.471 108.800 0.194 0.000 2.719 106 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 106 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 106 G C -1.058 173.819 174.900 -0.038 0.000 1.201 106 G CA -0.119 44.879 45.100 -0.170 0.000 0.768 106 G HN 0.303 nan 8.290 nan 0.000 0.629 107 T N 2.030 116.581 114.554 -0.005 0.000 2.848 107 T HA 0.581 4.931 4.350 0.001 0.000 0.285 107 T C 0.164 174.877 174.700 0.023 0.000 0.995 107 T CA -0.713 61.401 62.100 0.023 0.000 0.970 107 T CB 1.040 69.944 68.868 0.059 0.000 0.976 107 T HN 0.981 nan 8.240 nan 0.000 0.441 108 L N 6.511 127.732 121.223 -0.003 0.000 2.313 108 L HA 0.518 4.858 4.340 0.001 0.000 0.282 108 L C -0.814 176.060 176.870 0.005 0.000 1.092 108 L CA -0.290 54.558 54.840 0.014 0.000 0.831 108 L CB 0.848 42.896 42.059 -0.019 0.000 1.159 108 L HN 0.466 nan 8.230 nan 0.000 0.442 109 V N 4.528 124.481 119.914 0.064 0.000 2.370 109 V HA 0.339 4.459 4.120 0.001 0.000 0.283 109 V C 0.179 176.304 176.094 0.052 0.000 1.023 109 V CA -0.442 61.856 62.300 -0.002 0.000 0.857 109 V CB 1.718 33.469 31.823 -0.121 0.000 0.985 109 V HN 0.797 nan 8.190 nan 0.000 0.443 110 T N 4.713 119.273 114.554 0.010 0.000 2.791 110 T HA 0.502 4.852 4.350 0.001 0.000 0.288 110 T C -0.311 174.434 174.700 0.074 0.000 0.999 110 T CA -0.383 61.745 62.100 0.047 0.000 0.952 110 T CB 1.413 70.265 68.868 -0.027 0.000 0.938 110 T HN 0.327 nan 8.240 nan 0.000 0.444 111 V N 3.241 123.222 119.914 0.111 0.000 2.347 111 V HA 0.789 4.909 4.120 0.001 0.000 0.280 111 V C 0.111 176.290 176.094 0.143 0.000 1.021 111 V CA -0.474 61.890 62.300 0.107 0.000 0.847 111 V CB 1.047 32.926 31.823 0.093 0.000 0.990 111 V HN 0.930 nan 8.190 nan 0.000 0.444 112 S N 3.300 119.094 115.700 0.156 0.000 2.543 112 S HA 0.627 5.097 4.470 0.001 0.000 0.274 112 S C 0.534 175.205 174.600 0.118 0.000 1.149 112 S CA 0.229 58.531 58.200 0.171 0.000 0.866 112 S CB 1.945 65.353 63.200 0.348 0.000 1.111 112 S HN 1.008 nan 8.310 nan 0.000 0.457 113 A N 2.419 125.269 122.820 0.050 0.000 2.206 113 A HA 0.613 4.934 4.320 0.001 0.000 0.211 113 A C 1.190 178.767 177.584 -0.011 0.000 1.158 113 A CA 0.894 52.943 52.037 0.019 0.000 0.761 113 A CB -0.814 18.183 19.000 -0.004 0.000 0.801 113 A HN 1.381 nan 8.150 nan 0.000 0.473 114 A N 0.404 123.184 122.820 -0.067 0.000 2.386 114 A HA 0.506 4.826 4.320 0.001 0.000 0.248 114 A C 0.186 177.757 177.584 -0.023 0.000 1.082 114 A CA -0.250 51.657 52.037 -0.217 0.000 0.789 114 A CB 0.318 18.869 19.000 -0.749 0.000 1.025 114 A HN 0.218 nan 8.150 nan 0.000 0.490 115 K N 0.957 121.344 120.400 -0.022 0.000 2.118 115 K HA 0.378 4.698 4.320 0.001 0.000 0.254 115 K C -0.151 176.596 176.600 0.245 0.000 0.961 115 K CA -0.327 56.026 56.287 0.109 0.000 0.876 115 K CB 1.136 33.667 32.500 0.052 0.000 1.077 115 K HN 0.686 nan 8.250 nan 0.000 0.440 116 T N 2.346 117.055 114.554 0.259 0.000 2.867 116 T HA 0.107 4.458 4.350 0.001 0.000 0.297 116 T C -0.104 174.752 174.700 0.260 0.000 0.989 116 T CA 0.485 62.764 62.100 0.299 0.000 1.159 116 T CB 0.033 69.012 68.868 0.185 0.000 0.928 116 T HN 0.359 nan 8.240 nan 0.000 0.538 117 T N 2.773 117.527 114.554 0.332 0.000 2.879 117 T HA 0.617 4.967 4.350 0.001 0.000 0.290 117 T C 0.072 174.905 174.700 0.222 0.000 0.993 117 T CA -0.737 61.500 62.100 0.229 0.000 0.975 117 T CB 1.548 70.520 68.868 0.174 0.000 0.981 117 T HN 0.729 nan 8.240 nan 0.000 0.439 118 A N 4.977 127.892 122.820 0.159 0.000 2.371 118 A HA 0.697 5.017 4.320 0.001 0.000 0.257 118 A C -2.142 175.435 177.584 -0.011 0.000 1.089 118 A CA -1.309 50.783 52.037 0.092 0.000 0.794 118 A CB -0.199 18.863 19.000 0.102 0.000 1.029 118 A HN 0.553 nan 8.150 nan 0.000 0.488 119 P HA 0.245 nan 4.420 nan 0.000 0.276 119 P C -0.603 176.629 177.300 -0.113 0.000 1.244 119 P CA -0.275 62.782 63.100 -0.071 0.000 0.801 119 P CB 0.974 32.575 31.700 -0.166 0.000 1.006 120 S N 0.161 115.762 115.700 -0.166 0.000 2.480 120 S HA 0.366 4.836 4.470 0.001 0.000 0.286 120 S C -0.028 174.206 174.600 -0.611 0.000 1.180 120 S CA -0.609 57.368 58.200 -0.372 0.000 1.075 120 S CB 0.695 63.651 63.200 -0.406 0.000 0.996 120 S HN 0.196 nan 8.310 nan 0.000 0.487 121 V N 4.499 124.076 119.914 -0.562 0.000 2.384 121 V HA 0.425 4.545 4.120 0.001 0.000 0.287 121 V C -1.340 174.517 176.094 -0.396 0.000 1.020 121 V CA -0.629 61.415 62.300 -0.427 0.000 0.850 121 V CB 0.415 32.102 31.823 -0.227 0.000 0.987 121 V HN 0.768 nan 8.190 nan 0.000 0.436 122 Y N 5.995 126.302 120.300 0.012 0.000 2.393 122 Y HA 0.576 5.127 4.550 0.001 0.000 0.341 122 Y C -2.256 173.666 175.900 0.037 0.000 0.988 122 Y CA -3.386 54.730 58.100 0.026 0.000 1.078 122 Y CB 1.921 40.401 38.460 0.033 0.000 1.203 122 Y HN 0.416 nan 8.280 nan 0.000 0.453 123 P HA 0.270 nan 4.420 nan 0.000 0.280 123 P C -0.967 176.423 177.300 0.151 0.000 1.244 123 P CA -0.213 62.986 63.100 0.165 0.000 0.784 123 P CB 1.329 33.121 31.700 0.153 0.000 0.913 124 L N 2.536 123.841 121.223 0.137 0.000 2.283 124 L HA 0.585 4.925 4.340 0.001 0.000 0.281 124 L C 0.624 177.512 176.870 0.029 0.000 1.033 124 L CA -0.746 54.146 54.840 0.087 0.000 0.848 124 L CB 1.059 43.171 42.059 0.089 0.000 1.226 124 L HN 0.345 nan 8.230 nan 0.000 0.429 125 A N 5.312 128.154 122.820 0.038 0.000 2.303 125 A HA 0.860 5.180 4.320 0.001 0.000 0.317 125 A C -2.192 175.402 177.584 0.017 0.000 1.149 125 A CA -1.341 50.706 52.037 0.017 0.000 0.822 125 A CB 0.370 19.466 19.000 0.160 0.000 1.131 125 A HN 0.442 nan 8.150 nan 0.000 0.493 126 P HA 0.205 nan 4.420 nan 0.000 0.271 126 P C -0.051 177.296 177.300 0.078 0.000 1.233 126 P CA -0.264 62.852 63.100 0.026 0.000 0.789 126 P CB 0.304 32.026 31.700 0.037 0.000 0.951 127 V N 0.902 120.849 119.914 0.055 0.000 2.901 127 V HA -0.104 4.017 4.120 0.001 0.000 0.307 127 V C 1.101 177.239 176.094 0.073 0.000 1.084 127 V CA 0.016 62.349 62.300 0.054 0.000 1.184 127 V CB -0.238 31.606 31.823 0.035 0.000 0.941 127 V HN 0.735 nan 8.190 nan 0.000 0.493 128 C N 3.577 122.915 119.300 0.063 0.000 2.665 128 C HA 0.539 4.999 4.460 0.001 0.000 0.416 128 C C 0.934 175.955 174.990 0.051 0.000 1.305 128 C CA 0.683 59.737 59.018 0.060 0.000 1.903 128 C CB -1.044 26.722 27.740 0.043 0.000 2.704 128 C HN 1.403 nan 8.230 nan 0.000 0.629 129 G N 2.825 111.654 108.800 0.049 0.000 2.317 129 G HA2 0.221 4.181 3.960 0.001 0.000 0.445 129 G HA3 0.221 4.181 3.960 0.001 0.000 0.445 129 G C -1.498 173.428 174.900 0.043 0.000 1.486 129 G CA -0.760 44.365 45.100 0.040 0.000 0.991 129 G HN 0.623 nan 8.290 nan 0.000 0.660 134 T N 1.921 116.495 114.554 0.034 0.000 2.906 134 T HA 0.770 5.121 4.350 0.001 0.000 0.302 134 T C 0.670 175.385 174.700 0.025 0.000 1.002 134 T CA 0.416 62.532 62.100 0.026 0.000 0.988 134 T CB 0.781 69.663 68.868 0.023 0.000 0.972 134 T HN 1.927 nan 8.240 nan 0.000 0.447 135 G N 1.691 110.503 108.800 0.021 0.000 2.627 135 G HA2 0.038 3.998 3.960 0.001 0.000 0.214 135 G HA3 0.038 3.998 3.960 0.001 0.000 0.214 135 G C 0.017 174.930 174.900 0.023 0.000 1.331 135 G CA -0.241 44.871 45.100 0.020 0.000 0.891 135 G HN 1.409 nan 8.290 nan 0.000 0.539 136 S N -0.527 115.186 115.700 0.021 0.000 2.977 136 S HA 0.617 5.087 4.470 0.001 0.000 0.250 136 S C -0.128 174.485 174.600 0.022 0.000 1.005 136 S CA 1.154 59.367 58.200 0.023 0.000 1.081 136 S CB -0.447 62.763 63.200 0.017 0.000 1.018 136 S HN 1.943 nan 8.310 nan 0.000 0.539 137 S N 0.801 116.514 115.700 0.023 0.000 2.689 137 S HA 0.594 5.064 4.470 0.001 0.000 0.274 137 S C -1.318 173.288 174.600 0.010 0.000 1.176 137 S CA -0.411 57.797 58.200 0.013 0.000 1.014 137 S CB 1.485 64.686 63.200 0.003 0.000 1.071 137 S HN 0.176 nan 8.310 nan 0.000 0.478 138 V N 4.741 124.657 119.914 0.003 0.000 2.459 138 V HA 0.753 4.873 4.120 0.001 0.000 0.295 138 V C -0.332 175.698 176.094 -0.107 0.000 1.029 138 V CA 0.034 62.323 62.300 -0.018 0.000 0.874 138 V CB 1.914 33.774 31.823 0.061 0.000 0.985 138 V HN 1.005 nan 8.190 nan 0.000 0.438 139 T N 8.072 122.552 114.554 -0.122 0.000 2.794 139 T HA 0.653 5.003 4.350 0.001 0.000 0.280 139 T C -0.748 173.807 174.700 -0.242 0.000 0.987 139 T CA -0.224 61.780 62.100 -0.161 0.000 0.993 139 T CB 1.132 69.956 68.868 -0.072 0.000 0.939 139 T HN 0.382 nan 8.240 nan 0.000 0.449 140 L N 2.144 123.164 121.223 -0.338 0.000 2.286 140 L HA 0.949 5.289 4.340 0.001 0.000 0.265 140 L C 0.590 177.350 176.870 -0.184 0.000 1.012 140 L CA -0.295 54.328 54.840 -0.362 0.000 0.818 140 L CB 1.905 43.612 42.059 -0.587 0.000 1.337 140 L HN 0.846 nan 8.230 nan 0.000 0.438 141 G N -1.052 107.770 108.800 0.036 0.000 2.682 141 G HA2 0.565 4.525 3.960 0.001 0.000 0.290 141 G HA3 0.565 4.525 3.960 0.001 0.000 0.290 141 G C -2.110 173.061 174.900 0.451 0.000 1.425 141 G CA -0.414 44.862 45.100 0.294 0.000 0.807 141 G HN 0.652 nan 8.290 nan 0.000 0.482 142 c N 0.340 119.183 118.600 0.405 0.000 2.481 142 c HA 0.747 5.317 4.570 0.001 0.000 0.324 142 c C -1.033 173.142 174.090 0.141 0.000 1.170 142 c CA -0.699 55.733 56.329 0.172 0.000 1.361 142 c CB 0.363 42.810 42.510 -0.105 0.000 1.977 142 c HN 0.802 nan 8.230 nan 0.000 0.459 143 L N 6.848 128.147 121.223 0.127 0.000 2.305 143 L HA 0.730 5.070 4.340 0.001 0.000 0.284 143 L C -0.714 176.191 176.870 0.058 0.000 1.013 143 L CA 0.061 54.984 54.840 0.138 0.000 0.819 143 L CB 1.596 43.784 42.059 0.216 0.000 1.227 143 L HN 0.515 nan 8.230 nan 0.000 0.417 144 V N 5.834 125.785 119.914 0.061 0.000 2.293 144 V HA 0.461 4.582 4.120 0.001 0.000 0.275 144 V C -0.214 175.974 176.094 0.157 0.000 1.021 144 V CA -0.632 61.676 62.300 0.014 0.000 0.815 144 V CB 0.736 32.534 31.823 -0.041 0.000 1.025 144 V HN 0.823 nan 8.190 nan 0.000 0.448 145 K N 2.707 123.158 120.400 0.085 0.000 2.371 145 K HA 0.809 5.129 4.320 0.001 0.000 0.251 145 K C 0.366 177.042 176.600 0.126 0.000 0.934 145 K CA -0.164 56.211 56.287 0.146 0.000 0.798 145 K CB 2.101 34.697 32.500 0.161 0.000 1.204 145 K HN 0.874 nan 8.250 nan 0.000 0.427 146 G N 2.128 110.990 108.800 0.102 0.000 2.248 146 G HA2 -0.254 3.706 3.960 0.001 0.000 0.263 146 G HA3 -0.254 3.706 3.960 0.001 0.000 0.263 146 G C -0.757 174.203 174.900 0.099 0.000 1.082 146 G CA 0.624 45.760 45.100 0.060 0.000 0.863 146 G HN 0.803 nan 8.290 nan 0.000 0.495 147 Y N -1.952 118.371 120.300 0.037 0.000 2.567 147 Y HA 0.897 5.447 4.550 0.000 0.000 0.333 147 Y C -0.485 175.573 175.900 0.264 0.000 1.106 147 Y CA -3.148 54.940 58.100 -0.021 0.000 1.157 147 Y CB 1.552 39.789 38.460 -0.371 0.000 1.277 147 Y HN 0.468 nan 8.280 nan 0.000 0.490 148 F N 2.968 123.063 119.950 0.242 0.000 2.654 148 F HA 0.562 5.090 4.527 0.000 0.000 0.314 148 F C -2.950 173.110 175.800 0.434 0.000 1.116 148 F CA -2.071 56.123 58.000 0.323 0.000 1.017 148 F CB 2.184 41.275 39.000 0.152 0.000 1.285 148 F HN 0.460 nan 8.300 nan 0.000 0.448 149 P HA 0.191 nan 4.420 nan 0.000 0.302 149 P C -0.871 176.421 177.300 -0.013 0.000 1.307 149 P CA -0.199 62.469 63.100 -0.720 0.000 0.754 149 P CB 0.936 32.233 31.700 -0.672 0.000 1.298 150 E N 0.216 120.289 120.200 -0.211 0.000 2.392 150 E HA 0.215 4.566 4.350 0.001 0.000 0.259 150 E C -1.759 174.799 176.600 -0.070 0.000 1.108 150 E CA -1.022 55.298 56.400 -0.133 0.000 0.916 150 E CB -0.137 29.332 29.700 -0.386 0.000 0.989 150 E HN 0.422 nan 8.360 nan 0.000 0.432 151 P HA 0.250 nan 4.420 nan 0.000 0.286 151 P C -0.688 176.603 177.300 -0.014 0.000 1.292 151 P CA -0.540 62.547 63.100 -0.022 0.000 0.842 151 P CB 1.088 32.760 31.700 -0.047 0.000 1.207 152 V N -3.742 116.093 119.914 -0.131 0.000 2.881 152 V HA 0.704 4.824 4.120 0.001 0.000 0.316 152 V C -0.200 175.814 176.094 -0.132 0.000 1.070 152 V CA -0.535 61.639 62.300 -0.209 0.000 0.976 152 V CB 1.212 32.745 31.823 -0.483 0.000 1.038 152 V HN 0.477 nan 8.190 nan 0.000 0.446 153 T N 4.109 118.590 114.554 -0.121 0.000 2.829 153 T HA 0.716 5.067 4.350 0.001 0.000 0.282 153 T C -0.457 174.166 174.700 -0.128 0.000 0.990 153 T CA -0.131 61.910 62.100 -0.098 0.000 1.028 153 T CB 1.238 70.059 68.868 -0.077 0.000 0.951 153 T HN 0.825 nan 8.240 nan 0.000 0.460 163 S N -0.545 115.184 115.700 0.048 0.000 3.445 163 S HA -0.173 4.298 4.470 0.001 0.000 0.319 163 S C 1.287 175.905 174.600 0.029 0.000 1.209 163 S CA 1.811 60.025 58.200 0.022 0.000 0.934 163 S CB -1.415 61.797 63.200 0.019 0.000 0.999 163 S HN 1.209 nan 8.310 nan 0.000 0.582 164 G N -0.235 108.596 108.800 0.052 0.000 2.176 164 G HA2 -0.302 3.658 3.960 0.001 0.000 0.232 164 G HA3 -0.302 3.658 3.960 0.001 0.000 0.232 164 G C 0.805 175.739 174.900 0.056 0.000 0.986 164 G CA 0.828 45.959 45.100 0.053 0.000 0.643 164 G HN 1.711 nan 8.290 nan 0.000 0.522 165 S N -1.157 114.580 115.700 0.062 0.000 2.561 165 S HA 0.469 4.940 4.470 0.001 0.000 0.225 165 S C 0.720 175.353 174.600 0.054 0.000 0.977 165 S CA 0.935 59.166 58.200 0.050 0.000 0.926 165 S CB 0.310 63.538 63.200 0.048 0.000 0.769 165 S HN 0.929 nan 8.310 nan 0.000 0.533 166 L N 2.540 123.812 121.223 0.082 0.000 2.353 166 L HA 0.562 4.902 4.340 0.001 0.000 0.270 166 L C 0.606 177.512 176.870 0.060 0.000 1.003 166 L CA 0.025 54.901 54.840 0.060 0.000 0.862 166 L CB 1.439 43.546 42.059 0.080 0.000 1.221 166 L HN 0.282 nan 8.230 nan 0.000 0.430 167 S N 0.332 116.038 115.700 0.011 0.000 2.670 167 S HA 0.186 4.656 4.470 0.001 0.000 0.241 167 S C 0.811 175.377 174.600 -0.056 0.000 1.077 167 S CA 0.236 58.436 58.200 -0.001 0.000 0.899 167 S CB 0.040 63.243 63.200 0.005 0.000 0.835 167 S HN 0.504 nan 8.310 nan 0.000 0.481 168 S N 1.277 116.938 115.700 -0.065 0.000 2.564 168 S HA 0.532 5.002 4.470 0.001 0.000 0.278 168 S C 0.869 175.384 174.600 -0.143 0.000 1.333 168 S CA 0.598 58.742 58.200 -0.092 0.000 1.048 168 S CB -0.320 62.841 63.200 -0.065 0.000 0.900 168 S HN 1.729 nan 8.310 nan 0.000 0.505 172 H N 1.812 120.826 119.070 -0.093 0.000 2.800 172 H HA 0.485 5.041 4.556 0.000 0.000 0.322 172 H C -0.678 174.471 175.328 -0.299 0.000 0.979 172 H CA -0.363 55.515 56.048 -0.284 0.000 1.277 172 H CB 2.179 31.684 29.762 -0.428 0.000 1.484 172 H HN 0.584 nan 8.280 nan 0.000 0.512 173 T N 4.999 119.467 114.554 -0.143 0.000 2.743 173 T HA 0.284 4.634 4.350 0.001 0.000 0.292 173 T C 0.253 174.864 174.700 -0.149 0.000 0.972 173 T CA -0.470 61.615 62.100 -0.025 0.000 0.967 173 T CB 0.005 68.909 68.868 0.059 0.000 0.926 173 T HN 0.170 nan 8.240 nan 0.000 0.459 174 F N 4.065 124.088 119.950 0.123 0.000 2.384 174 F HA 0.382 4.910 4.527 0.001 0.000 0.338 174 F C -1.686 174.168 175.800 0.090 0.000 1.103 174 F CA -2.649 55.409 58.000 0.098 0.000 1.157 174 F CB 0.022 39.075 39.000 0.087 0.000 1.167 174 F HN 0.328 nan 8.300 nan 0.000 0.529 175 P HA 0.084 nan 4.420 nan 0.000 0.264 175 P C -0.655 176.763 177.300 0.195 0.000 1.183 175 P CA -0.214 62.987 63.100 0.167 0.000 0.763 175 P CB 0.317 32.100 31.700 0.139 0.000 0.807 176 A N 3.290 126.215 122.820 0.174 0.000 2.483 176 A HA 0.284 4.604 4.320 0.001 0.000 0.238 176 A C -0.050 177.678 177.584 0.241 0.000 1.070 176 A CA 0.031 52.195 52.037 0.212 0.000 0.770 176 A CB -0.009 19.090 19.000 0.165 0.000 1.008 176 A HN 0.392 nan 8.150 nan 0.000 0.497 177 V N 3.144 123.196 119.914 0.230 0.000 2.448 177 V HA 0.303 4.424 4.120 0.001 0.000 0.295 177 V C -0.383 175.778 176.094 0.112 0.000 1.025 177 V CA -0.560 61.839 62.300 0.166 0.000 0.859 177 V CB 1.413 33.290 31.823 0.091 0.000 0.988 177 V HN 0.788 nan 8.190 nan 0.000 0.431 178 L N 5.035 126.266 121.223 0.014 0.000 2.295 178 L HA 0.540 4.880 4.340 0.001 0.000 0.288 178 L C -0.166 176.594 176.870 -0.183 0.000 1.079 178 L CA 0.209 54.875 54.840 -0.291 0.000 0.830 178 L CB 0.861 42.682 42.059 -0.396 0.000 1.200 178 L HN 0.777 nan 8.230 nan 0.000 0.438 179 Q N 3.894 123.585 119.800 -0.182 0.000 2.558 179 Q HA 0.674 5.014 4.340 0.001 0.000 0.252 179 Q C -0.735 175.184 176.000 -0.136 0.000 1.015 179 Q CA -0.008 55.723 55.803 -0.120 0.000 0.720 179 Q CB 0.665 29.363 28.738 -0.066 0.000 1.215 179 Q HN 0.849 nan 8.270 nan 0.000 0.500 184 L N 0.917 121.966 121.223 -0.290 0.000 2.408 184 L HA 0.477 4.817 4.340 0.001 0.000 0.268 184 L C -0.858 175.817 176.870 -0.324 0.000 0.986 184 L CA -0.881 53.840 54.840 -0.197 0.000 0.820 184 L CB 1.791 43.785 42.059 -0.108 0.000 1.303 184 L HN -0.188 nan 8.230 nan 0.000 0.411 185 Y N 0.633 120.738 120.300 -0.323 0.000 2.352 185 Y HA 0.515 5.065 4.550 0.000 0.000 0.326 185 Y C 0.444 176.070 175.900 -0.457 0.000 1.166 185 Y CA -0.289 57.508 58.100 -0.504 0.000 1.182 185 Y CB 2.054 39.923 38.460 -0.986 0.000 1.216 185 Y HN 0.377 nan 8.280 nan 0.000 0.474 186 T N 4.308 118.870 114.554 0.013 0.000 2.881 186 T HA 0.576 4.926 4.350 0.001 0.000 0.290 186 T C -1.465 173.366 174.700 0.218 0.000 1.000 186 T CA -0.650 61.529 62.100 0.132 0.000 0.978 186 T CB 1.065 69.988 68.868 0.091 0.000 0.997 186 T HN 0.530 nan 8.240 nan 0.000 0.443 187 L N 2.762 124.160 121.223 0.292 0.000 2.388 187 L HA 0.884 5.225 4.340 0.001 0.000 0.264 187 L C -0.527 176.467 176.870 0.207 0.000 0.998 187 L CA -0.387 54.610 54.840 0.261 0.000 0.817 187 L CB 1.975 44.210 42.059 0.294 0.000 1.338 187 L HN 0.793 nan 8.230 nan 0.000 0.414 188 S N 1.615 117.457 115.700 0.236 0.000 2.632 188 S HA 0.822 5.293 4.470 0.001 0.000 0.289 188 S C -0.865 173.985 174.600 0.418 0.000 1.115 188 S CA -0.680 57.670 58.200 0.250 0.000 0.889 188 S CB 1.820 65.109 63.200 0.149 0.000 1.116 188 S HN 0.696 nan 8.310 nan 0.000 0.486 189 S N 0.617 116.568 115.700 0.418 0.000 2.548 189 S HA 0.741 5.211 4.470 0.001 0.000 0.276 189 S C -0.831 174.110 174.600 0.569 0.000 1.129 189 S CA -0.469 58.043 58.200 0.520 0.000 0.931 189 S CB 1.281 64.763 63.200 0.469 0.000 1.068 189 S HN 1.364 nan 8.310 nan 0.000 0.480 190 S N 2.546 118.535 115.700 0.481 0.000 2.578 190 S HA 0.854 5.324 4.470 0.001 0.000 0.301 190 S C -0.831 173.714 174.600 -0.092 0.000 1.091 190 S CA -0.731 57.606 58.200 0.228 0.000 1.032 190 S CB 1.602 64.969 63.200 0.278 0.000 1.064 190 S HN 1.028 nan 8.310 nan 0.000 0.508 191 V N 1.831 121.477 119.914 -0.448 0.000 2.686 191 V HA 0.683 4.803 4.120 0.001 0.000 0.306 191 V C -1.050 174.792 176.094 -0.420 0.000 1.065 191 V CA -0.121 61.789 62.300 -0.651 0.000 0.894 191 V CB 2.121 33.124 31.823 -1.368 0.000 1.004 191 V HN 1.132 nan 8.190 nan 0.000 0.424 192 T N 6.537 120.925 114.554 -0.277 0.000 2.770 192 T HA 0.673 5.024 4.350 0.001 0.000 0.283 192 T C -0.381 174.225 174.700 -0.157 0.000 0.988 192 T CA -0.285 61.709 62.100 -0.176 0.000 0.957 192 T CB 1.297 70.115 68.868 -0.085 0.000 0.930 192 T HN 1.024 nan 8.240 nan 0.000 0.443 193 V N 0.628 120.465 119.914 -0.128 0.000 3.113 193 V HA 0.864 4.985 4.120 0.001 0.000 0.316 193 V C 0.465 176.546 176.094 -0.022 0.000 1.125 193 V CA -1.291 60.965 62.300 -0.073 0.000 1.026 193 V CB 1.268 33.054 31.823 -0.062 0.000 1.080 193 V HN 0.893 nan 8.190 nan 0.000 0.444 194 T N -1.208 113.346 114.554 0.001 0.000 2.900 194 T HA 0.143 4.493 4.350 0.001 0.000 0.307 194 T C 1.183 175.910 174.700 0.045 0.000 1.065 194 T CA 0.705 62.816 62.100 0.018 0.000 1.105 194 T CB 0.995 69.873 68.868 0.017 0.000 0.979 194 T HN 1.009 nan 8.240 nan 0.000 0.544 195 S N 1.283 117.010 115.700 0.046 0.000 2.419 195 S HA -0.028 4.442 4.470 0.001 0.000 0.233 195 S C 1.349 175.994 174.600 0.075 0.000 1.016 195 S CA 0.781 59.023 58.200 0.070 0.000 0.974 195 S CB -0.817 62.415 63.200 0.054 0.000 0.786 195 S HN 0.989 nan 8.310 nan 0.000 0.492 199 W N 5.000 126.296 121.300 -0.008 0.000 2.666 199 W HA 0.678 5.338 4.660 0.000 0.000 0.334 199 W C -2.845 173.676 176.519 0.003 0.000 1.051 199 W CA -1.761 55.584 57.345 -0.001 0.000 1.224 199 W CB 1.435 30.891 29.460 -0.007 0.000 1.405 199 W HN 0.011 nan 8.180 nan 0.000 0.513 203 Q N 1.701 121.476 119.800 -0.041 0.000 2.309 203 Q HA 0.706 5.047 4.340 0.001 0.000 0.264 203 Q C -1.124 174.948 176.000 0.119 0.000 1.008 203 Q CA -0.601 55.225 55.803 0.039 0.000 0.853 203 Q CB 1.985 30.762 28.738 0.065 0.000 1.314 203 Q HN 0.307 nan 8.270 nan 0.000 0.448 204 S N 1.968 117.741 115.700 0.121 0.000 2.533 204 S HA 0.263 4.734 4.470 0.001 0.000 0.282 204 S C -0.159 174.589 174.600 0.246 0.000 1.304 204 S CA -0.012 58.297 58.200 0.182 0.000 1.063 204 S CB 0.066 63.340 63.200 0.123 0.000 0.881 204 S HN 0.342 nan 8.310 nan 0.000 0.493 205 I N 3.044 123.815 120.570 0.335 0.000 2.447 205 I HA 0.350 4.520 4.170 0.001 0.000 0.287 205 I C 0.084 176.393 176.117 0.322 0.000 1.023 205 I CA -0.204 61.272 61.300 0.294 0.000 1.083 205 I CB 2.231 40.343 38.000 0.185 0.000 1.245 205 I HN 0.517 nan 8.210 nan 0.000 0.434 209 N N 3.803 122.282 118.700 -0.367 0.000 2.444 209 N HA 0.662 5.403 4.740 0.001 0.000 0.262 209 N C -0.953 174.419 175.510 -0.231 0.000 0.974 209 N CA -0.553 52.365 53.050 -0.219 0.000 0.933 209 N CB 1.899 40.302 38.487 -0.140 0.000 1.137 209 N HN 0.476 nan 8.380 nan 0.000 0.498 210 V N 1.034 120.833 119.914 -0.192 0.000 2.540 210 V HA 0.857 4.977 4.120 0.001 0.000 0.302 210 V C -0.339 175.673 176.094 -0.136 0.000 1.035 210 V CA -0.800 61.388 62.300 -0.186 0.000 0.873 210 V CB 1.426 33.124 31.823 -0.209 0.000 0.992 210 V HN 0.773 nan 8.190 nan 0.000 0.428 211 A N 2.675 125.421 122.820 -0.123 0.000 2.386 211 A HA 0.742 5.062 4.320 0.001 0.000 0.311 211 A C -0.884 176.665 177.584 -0.058 0.000 1.068 211 A CA -0.537 51.452 52.037 -0.081 0.000 0.743 211 A CB 1.272 20.228 19.000 -0.072 0.000 1.258 211 A HN 0.991 nan 8.150 nan 0.000 0.429 212 H N 3.789 122.768 119.070 -0.150 0.000 2.786 212 H HA 0.298 4.854 4.556 0.001 0.000 0.284 212 H C -2.265 173.006 175.328 -0.095 0.000 1.104 212 H CA -1.956 53.997 56.048 -0.158 0.000 1.339 212 H CB 1.652 31.320 29.762 -0.158 0.000 1.427 212 H HN 0.362 nan 8.280 nan 0.000 0.497 213 P HA -0.141 nan 4.420 nan 0.000 0.216 213 P C 1.393 178.509 177.300 -0.307 0.000 1.150 213 P CA 1.664 64.631 63.100 -0.222 0.000 0.837 213 P CB 0.221 31.823 31.700 -0.162 0.000 0.786 214 A N 0.029 122.525 122.820 -0.540 0.000 1.978 214 A HA -0.170 4.150 4.320 0.001 0.000 0.220 214 A C 2.154 179.577 177.584 -0.269 0.000 1.170 214 A CA 2.284 54.075 52.037 -0.410 0.000 0.636 214 A CB -1.390 17.368 19.000 -0.403 0.000 0.810 214 A HN 0.367 nan 8.150 nan 0.000 0.448 215 S N -2.411 113.115 115.700 -0.291 0.000 2.556 215 S HA 0.274 4.745 4.470 0.001 0.000 0.216 215 S C 0.630 175.218 174.600 -0.020 0.000 0.970 215 S CA 0.697 58.887 58.200 -0.016 0.000 0.912 215 S CB -0.154 63.165 63.200 0.198 0.000 0.790 215 S HN 0.682 nan 8.310 nan 0.000 0.504 216 S N 0.770 116.427 115.700 -0.072 0.000 3.641 216 S HA -0.135 4.335 4.470 0.001 0.000 0.346 216 S C 0.090 174.679 174.600 -0.018 0.000 1.074 216 S CA 0.948 59.120 58.200 -0.046 0.000 1.026 216 S CB -2.085 61.094 63.200 -0.034 0.000 0.908 216 S HN 0.754 nan 8.310 nan 0.000 0.479 217 T N 1.773 116.328 114.554 0.002 0.000 2.824 217 T HA 0.569 4.919 4.350 0.001 0.000 0.280 217 T C -0.224 174.471 174.700 -0.009 0.000 0.995 217 T CA -0.361 61.748 62.100 0.015 0.000 1.009 217 T CB 0.921 69.825 68.868 0.060 0.000 0.955 217 T HN 0.224 nan 8.240 nan 0.000 0.452 218 K N 1.787 122.172 120.400 -0.025 0.000 2.498 218 K HA 0.715 5.036 4.320 0.001 0.000 0.254 218 K C -1.696 174.875 176.600 -0.049 0.000 0.933 218 K CA -0.913 55.347 56.287 -0.043 0.000 0.806 218 K CB 2.763 35.239 32.500 -0.040 0.000 1.301 218 K HN 0.374 nan 8.250 nan 0.000 0.432 219 V N 1.656 121.528 119.914 -0.069 0.000 2.733 219 V HA 0.412 4.533 4.120 0.001 0.000 0.306 219 V C -1.886 174.159 176.094 -0.082 0.000 1.084 219 V CA -0.559 61.699 62.300 -0.069 0.000 0.905 219 V CB 2.001 33.775 31.823 -0.081 0.000 1.010 219 V HN 0.715 nan 8.190 nan 0.000 0.424 220 D N 5.151 125.516 120.400 -0.058 0.000 2.414 220 D HA 0.412 5.052 4.640 0.001 0.000 0.232 220 D C -0.777 175.501 176.300 -0.036 0.000 1.070 220 D CA -0.301 53.665 54.000 -0.057 0.000 0.839 220 D CB 2.041 42.822 40.800 -0.031 0.000 1.079 220 D HN 0.549 nan 8.370 nan 0.000 0.521 221 K N 2.241 122.611 120.400 -0.051 0.000 2.367 221 K HA 0.180 4.500 4.320 0.001 0.000 0.263 221 K C -0.533 176.092 176.600 0.042 0.000 1.000 221 K CA -0.720 55.562 56.287 -0.008 0.000 0.891 221 K CB 0.914 33.398 32.500 -0.028 0.000 1.117 221 K HN 0.090 nan 8.250 nan 0.000 0.443 222 K N 6.203 126.653 120.400 0.082 0.000 2.322 222 K HA 0.173 4.493 4.320 0.001 0.000 0.283 222 K C 0.015 176.726 176.600 0.186 0.000 1.042 222 K CA -0.583 55.788 56.287 0.140 0.000 0.958 222 K CB 0.453 33.029 32.500 0.127 0.000 0.984 222 K HN 0.535 nan 8.250 nan 0.000 0.473 227 P HA 0.211 nan 4.420 nan 0.000 0.271 227 P C 0.135 177.524 177.300 0.148 0.000 1.218 227 P CA -0.167 63.052 63.100 0.198 0.000 0.780 227 P CB 0.720 32.344 31.700 -0.127 0.000 0.901 228 R N 0.000 120.596 120.500 0.160 0.000 2.786 228 R HA 0.000 4.340 4.340 0.001 0.000 0.208 228 R CA 0.000 56.162 56.100 0.103 0.000 0.921 228 R CB 0.000 30.358 30.300 0.097 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535