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_H 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 0.000 176.492 176.600 -0.180 0.000 1.382 1 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 1 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 2 V N 2.093 121.813 119.914 -0.324 0.000 2.637 2 V HA 0.239 4.359 4.120 0.000 0.000 0.296 2 V C 0.483 176.412 176.094 -0.275 0.000 1.046 2 V CA 0.531 62.572 62.300 -0.432 0.000 1.066 2 V CB 0.757 31.982 31.823 -0.996 0.000 0.968 2 V HN 0.443 nan 8.190 nan 0.000 0.483 3 K N 4.213 124.513 120.400 -0.167 0.000 2.507 3 K HA 0.673 4.993 4.320 0.000 0.000 0.251 3 K C -1.963 174.622 176.600 -0.026 0.000 0.943 3 K CA -0.735 55.511 56.287 -0.070 0.000 0.794 3 K CB 1.619 34.091 32.500 -0.046 0.000 1.188 3 K HN 0.486 nan 8.250 nan 0.000 0.428 4 L N 3.122 124.359 121.223 0.024 0.000 2.365 4 L HA 0.480 4.820 4.340 0.000 0.000 0.273 4 L C -1.037 175.873 176.870 0.067 0.000 1.000 4 L CA -0.355 54.514 54.840 0.050 0.000 0.819 4 L CB 2.097 44.203 42.059 0.078 0.000 1.284 4 L HN 0.608 nan 8.230 nan 0.000 0.418 5 E N 1.940 122.172 120.200 0.053 0.000 2.281 5 E HA 0.439 4.789 4.350 0.000 0.000 0.266 5 E C -1.354 175.295 176.600 0.082 0.000 0.893 5 E CA -0.736 55.704 56.400 0.066 0.000 0.798 5 E CB 1.896 31.620 29.700 0.039 0.000 1.245 5 E HN 0.409 nan 8.360 nan 0.000 0.410 6 E N 1.284 121.561 120.200 0.129 0.000 2.283 6 E HA 0.532 4.882 4.350 0.000 0.000 0.271 6 E C -0.411 176.267 176.600 0.129 0.000 1.031 6 E CA -0.389 56.127 56.400 0.193 0.000 0.868 6 E CB 1.366 31.249 29.700 0.304 0.000 1.094 6 E HN 0.480 nan 8.360 nan 0.000 0.401 7 S N -0.302 115.471 115.700 0.122 0.000 2.671 7 S HA 0.768 5.238 4.470 0.000 0.000 0.277 7 S C 0.601 175.215 174.600 0.024 0.000 1.165 7 S CA -0.406 57.828 58.200 0.056 0.000 0.822 7 S CB 1.559 64.781 63.200 0.038 0.000 1.150 7 S HN 0.959 nan 8.310 nan 0.000 0.479 8 G N -0.594 108.194 108.800 -0.019 0.000 2.201 8 G HA2 0.050 4.010 3.960 0.000 0.000 0.212 8 G HA3 0.050 4.010 3.960 0.000 0.000 0.212 8 G C 0.674 175.510 174.900 -0.107 0.000 0.994 8 G CA 0.112 45.174 45.100 -0.063 0.000 0.644 8 G HN 1.530 nan 8.290 nan 0.000 0.508 9 G N -0.210 108.534 108.800 -0.094 0.000 2.667 9 G HA2 0.726 4.686 3.960 0.000 0.000 0.250 9 G HA3 0.726 4.686 3.960 0.000 0.000 0.250 9 G C 0.658 175.499 174.900 -0.097 0.000 1.212 9 G CA 1.097 46.131 45.100 -0.111 0.000 0.874 9 G HN 1.814 nan 8.290 nan 0.000 0.561 10 G N -1.281 107.461 108.800 -0.097 0.000 2.356 10 G HA2 0.446 4.406 3.960 0.000 0.000 0.288 10 G HA3 0.446 4.406 3.960 0.000 0.000 0.288 10 G C -1.578 173.277 174.900 -0.074 0.000 1.302 10 G CA -0.412 44.635 45.100 -0.088 0.000 0.887 10 G HN 1.273 nan 8.290 nan 0.000 0.521 11 L N 0.358 121.548 121.223 -0.056 0.000 2.326 11 L HA 0.851 5.191 4.340 0.000 0.000 0.278 11 L C -0.029 176.843 176.870 0.004 0.000 1.092 11 L CA -0.655 54.179 54.840 -0.010 0.000 0.810 11 L CB 1.319 43.394 42.059 0.027 0.000 1.153 11 L HN 1.161 nan 8.230 nan 0.000 0.439 12 V N 5.357 125.285 119.914 0.022 0.000 2.888 12 V HA 0.437 4.557 4.120 0.000 0.000 0.309 12 V C -0.696 175.423 176.094 0.040 0.000 1.114 12 V CA -0.620 61.687 62.300 0.010 0.000 0.940 12 V CB 2.279 34.083 31.823 -0.032 0.000 1.021 12 V HN 0.935 nan 8.190 nan 0.000 0.426 13 Q N 6.076 125.896 119.800 0.034 0.000 2.392 13 Q HA 0.319 4.659 4.340 0.000 0.000 0.262 13 Q C -2.413 173.605 176.000 0.031 0.000 1.003 13 Q CA -1.534 54.292 55.803 0.038 0.000 0.888 13 Q CB 0.164 28.917 28.738 0.026 0.000 1.260 13 Q HN 0.517 nan 8.270 nan 0.000 0.435 14 P HA -0.058 nan 4.420 nan 0.000 0.265 14 P C 0.572 177.885 177.300 0.022 0.000 1.193 14 P CA 1.076 64.195 63.100 0.033 0.000 0.765 14 P CB 0.390 32.109 31.700 0.032 0.000 0.823 15 G N 1.556 110.369 108.800 0.022 0.000 2.199 15 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 15 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 15 G C 0.639 175.543 174.900 0.006 0.000 0.982 15 G CA -0.085 45.024 45.100 0.014 0.000 0.632 15 G HN 0.888 nan 8.290 nan 0.000 0.529 16 G N -0.251 108.551 108.800 0.003 0.000 2.563 16 G HA2 0.703 4.663 3.960 0.000 0.000 0.283 16 G HA3 0.703 4.663 3.960 0.000 0.000 0.283 16 G C 0.322 175.205 174.900 -0.028 0.000 1.309 16 G CA 0.961 46.053 45.100 -0.013 0.000 1.022 16 G HN 1.739 nan 8.290 nan 0.000 0.501 17 S N -1.742 113.928 115.700 -0.051 0.000 2.599 17 S HA 0.786 5.256 4.470 0.000 0.000 0.287 17 S C -0.682 173.847 174.600 -0.119 0.000 1.105 17 S CA -0.723 57.428 58.200 -0.083 0.000 0.899 17 S CB 2.038 65.195 63.200 -0.072 0.000 1.100 17 S HN 0.984 nan 8.310 nan 0.000 0.482 18 M N 1.635 121.128 119.600 -0.179 0.000 2.426 18 M HA 0.471 4.951 4.480 0.000 0.000 0.289 18 M C -2.293 173.845 176.300 -0.269 0.000 1.168 18 M CA -0.361 54.811 55.300 -0.213 0.000 0.933 18 M CB 1.981 34.436 32.600 -0.242 0.000 1.750 18 M HN 0.894 nan 8.290 nan 0.000 0.494 19 K N 4.998 125.267 120.400 -0.218 0.000 2.394 19 K HA 0.623 4.943 4.320 0.000 0.000 0.260 19 K C -1.757 174.730 176.600 -0.187 0.000 0.967 19 K CA -0.531 55.634 56.287 -0.203 0.000 0.855 19 K CB 1.107 33.529 32.500 -0.130 0.000 1.101 19 K HN 0.746 nan 8.250 nan 0.000 0.433 20 L N 2.932 123.985 121.223 -0.284 0.000 2.325 20 L HA 0.417 4.757 4.340 0.000 0.000 0.279 20 L C 0.183 177.074 176.870 0.036 0.000 1.054 20 L CA -0.698 53.990 54.840 -0.252 0.000 0.804 20 L CB 1.642 43.297 42.059 -0.673 0.000 1.200 20 L HN 0.702 nan 8.230 nan 0.000 0.436 21 S N 1.047 116.851 115.700 0.174 0.000 2.542 21 S HA 0.627 5.097 4.470 0.000 0.000 0.293 21 S C -0.909 173.845 174.600 0.258 0.000 1.089 21 S CA -0.802 57.525 58.200 0.211 0.000 0.961 21 S CB 2.001 65.305 63.200 0.172 0.000 1.062 21 S HN 0.736 nan 8.310 nan 0.000 0.483 22 c N 2.933 121.597 118.600 0.107 0.000 2.446 22 c HA 0.774 5.344 4.570 0.000 0.000 0.329 22 c C -0.529 173.510 174.090 -0.086 0.000 1.166 22 c CA -0.302 56.052 56.329 0.041 0.000 1.341 22 c CB 0.180 42.632 42.510 -0.096 0.000 1.970 22 c HN 0.984 nan 8.230 nan 0.000 0.452 23 V N 7.820 127.696 119.914 -0.063 0.000 2.459 23 V HA 0.792 4.912 4.120 0.000 0.000 0.295 23 V C -0.479 175.588 176.094 -0.045 0.000 1.029 23 V CA -0.037 62.196 62.300 -0.112 0.000 0.874 23 V CB 1.873 33.629 31.823 -0.111 0.000 0.985 23 V HN 0.820 nan 8.190 nan 0.000 0.438 24 V N 6.258 126.149 119.914 -0.037 0.000 2.667 24 V HA 0.878 4.998 4.120 0.000 0.000 0.308 24 V C 0.022 176.127 176.094 0.018 0.000 1.048 24 V CA -0.005 62.334 62.300 0.063 0.000 0.928 24 V CB 1.934 33.937 31.823 0.301 0.000 1.004 24 V HN 1.131 nan 8.190 nan 0.000 0.444 25 S N 0.956 116.656 115.700 -0.000 0.000 2.625 25 S HA 0.798 5.268 4.470 0.000 0.000 0.271 25 S C 0.390 174.952 174.600 -0.064 0.000 1.161 25 S CA 0.104 58.291 58.200 -0.022 0.000 0.820 25 S CB 1.669 64.848 63.200 -0.035 0.000 1.137 25 S HN 2.270 nan 8.310 nan 0.000 0.470 26 G N -0.334 108.428 108.800 -0.064 0.000 2.176 26 G HA2 -0.036 3.924 3.960 0.000 0.000 0.253 26 G HA3 -0.036 3.924 3.960 0.000 0.000 0.253 26 G C -0.349 174.479 174.900 -0.120 0.000 0.979 26 G CA 0.753 45.788 45.100 -0.107 0.000 0.641 26 G HN 1.957 nan 8.290 nan 0.000 0.530 27 L N -4.013 117.176 121.223 -0.057 0.000 2.671 27 L HA 0.859 5.199 4.340 0.000 0.000 0.259 27 L C -0.149 176.799 176.870 0.130 0.000 1.021 27 L CA -0.720 54.124 54.840 0.007 0.000 0.871 27 L CB 0.583 42.586 42.059 -0.093 0.000 1.472 27 L HN 0.036 nan 8.230 nan 0.000 0.410 28 T N 1.769 116.444 114.554 0.202 0.000 2.987 28 T HA 0.186 4.536 4.350 0.000 0.000 0.288 28 T C 0.882 175.709 174.700 0.212 0.000 0.981 28 T CA 0.174 62.368 62.100 0.156 0.000 1.031 28 T CB -0.704 68.189 68.868 0.043 0.000 0.976 28 T HN 0.561 nan 8.240 nan 0.000 0.612 29 F N 3.730 123.737 119.950 0.095 0.000 2.063 29 F HA -0.312 4.215 4.527 0.000 0.000 0.297 29 F C 2.481 178.327 175.800 0.076 0.000 1.099 29 F CA 2.446 60.513 58.000 0.112 0.000 1.220 29 F CB -0.461 38.570 39.000 0.051 0.000 0.972 29 F HN 0.568 nan 8.300 nan 0.000 0.487 30 S N 0.018 115.814 115.700 0.160 0.000 2.500 30 S HA -0.136 4.334 4.470 0.000 0.000 0.239 30 S C 1.795 176.295 174.600 -0.167 0.000 0.989 30 S CA 0.861 59.086 58.200 0.042 0.000 0.951 30 S CB -0.698 62.581 63.200 0.132 0.000 0.759 30 S HN 0.549 nan 8.310 nan 0.000 0.523 31 R N -0.216 120.042 120.500 -0.405 0.000 2.200 31 R HA 0.254 4.594 4.340 0.000 0.000 0.208 31 R C -0.577 175.212 176.300 -0.851 0.000 1.033 31 R CA 0.465 56.095 56.100 -0.783 0.000 1.000 31 R CB -0.010 29.486 30.300 -1.340 0.000 0.906 31 R HN 0.446 nan 8.270 nan 0.000 0.462 32 F N -1.064 118.809 119.950 -0.130 0.000 2.546 32 F HA 0.317 4.844 4.527 0.000 0.000 0.320 32 F C 0.031 175.768 175.800 -0.105 0.000 1.076 32 F CA -1.764 56.148 58.000 -0.147 0.000 0.928 32 F CB 0.488 39.423 39.000 -0.108 0.000 1.189 32 F HN -0.198 nan 8.300 nan 0.000 0.465 33 W N 2.827 123.990 121.300 -0.227 0.000 2.148 33 W HA 0.471 5.131 4.660 0.000 0.000 0.347 33 W C -0.141 176.015 176.519 -0.605 0.000 1.288 33 W CA -1.087 56.021 57.345 -0.395 0.000 1.252 33 W CB 0.015 29.193 29.460 -0.471 0.000 1.156 33 W HN 0.219 nan 8.180 nan 0.000 0.580 34 M N 1.557 121.096 119.600 -0.102 0.000 2.550 34 M HA 0.399 4.879 4.480 0.000 0.000 0.292 34 M C -0.571 175.841 176.300 0.188 0.000 1.221 34 M CA -0.624 54.654 55.300 -0.036 0.000 0.873 34 M CB 2.590 35.118 32.600 -0.120 0.000 1.727 34 M HN 0.223 nan 8.290 nan 0.000 0.459 35 S N 0.287 116.109 115.700 0.203 0.000 2.569 35 S HA 0.658 5.128 4.470 0.000 0.000 0.280 35 S C -2.035 172.493 174.600 -0.120 0.000 1.111 35 S CA -0.654 57.669 58.200 0.205 0.000 0.887 35 S CB 1.613 65.081 63.200 0.447 0.000 1.095 35 S HN 0.592 nan 8.310 nan 0.000 0.476 36 W N 1.416 122.747 121.300 0.053 0.000 2.469 36 W HA 0.695 5.355 4.660 0.000 0.000 0.320 36 W C -0.769 175.728 176.519 -0.036 0.000 1.086 36 W CA -0.451 56.920 57.345 0.043 0.000 1.211 36 W CB 1.186 30.707 29.460 0.102 0.000 1.298 36 W HN 0.285 nan 8.180 nan 0.000 0.525 37 V N 4.071 124.148 119.914 0.271 0.000 2.709 37 V HA 0.568 4.688 4.120 0.000 0.000 0.308 37 V C -0.192 176.044 176.094 0.236 0.000 1.062 37 V CA -1.341 61.079 62.300 0.200 0.000 0.901 37 V CB 1.761 33.644 31.823 0.100 0.000 1.003 37 V HN 0.602 nan 8.190 nan 0.000 0.425 38 R N 3.309 123.837 120.500 0.047 0.000 2.832 38 R HA 0.852 5.192 4.340 0.000 0.000 0.271 38 R C -1.036 175.296 176.300 0.053 0.000 0.996 38 R CA -0.892 55.093 56.100 -0.191 0.000 0.977 38 R CB 2.387 32.194 30.300 -0.822 0.000 1.168 38 R HN 0.662 nan 8.270 nan 0.000 0.482 39 Q N 1.274 121.104 119.800 0.049 0.000 2.315 39 Q HA 0.406 4.746 4.340 0.000 0.000 0.273 39 Q C -1.759 174.290 176.000 0.082 0.000 1.053 39 Q CA -0.572 55.316 55.803 0.142 0.000 0.817 39 Q CB 2.338 31.261 28.738 0.308 0.000 1.326 39 Q HN 0.938 nan 8.270 nan 0.000 0.423 40 S N 1.795 117.544 115.700 0.082 0.000 2.607 40 S HA 0.547 5.017 4.470 0.000 0.000 0.273 40 S C -2.489 172.158 174.600 0.077 0.000 1.148 40 S CA -1.121 57.126 58.200 0.079 0.000 0.833 40 S CB 1.616 64.859 63.200 0.072 0.000 1.130 40 S HN 0.489 nan 8.310 nan 0.000 0.470 41 P HA -0.160 nan 4.420 nan 0.000 0.216 41 P C 1.387 178.722 177.300 0.058 0.000 1.153 41 P CA 1.535 64.675 63.100 0.066 0.000 0.858 41 P CB 0.016 31.757 31.700 0.069 0.000 0.789 42 E N -0.081 120.153 120.200 0.058 0.000 2.208 42 E HA -0.119 4.231 4.350 0.000 0.000 0.193 42 E C 1.412 178.042 176.600 0.050 0.000 0.988 42 E CA 1.286 57.716 56.400 0.050 0.000 0.828 42 E CB -0.409 29.320 29.700 0.049 0.000 0.763 42 E HN 0.218 nan 8.360 nan 0.000 0.478 43 K N -0.029 120.405 120.400 0.056 0.000 2.380 43 K HA 0.236 4.557 4.320 0.000 0.000 0.198 43 K C 0.701 177.339 176.600 0.064 0.000 1.070 43 K CA 0.606 56.927 56.287 0.057 0.000 1.040 43 K CB 1.253 33.788 32.500 0.057 0.000 0.903 43 K HN 0.270 nan 8.250 nan 0.000 0.549 44 G N 1.111 109.951 108.800 0.067 0.000 2.575 44 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 44 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 44 G C -0.646 174.314 174.900 0.100 0.000 1.264 44 G CA -0.336 44.809 45.100 0.075 0.000 0.935 44 G HN 0.122 nan 8.290 nan 0.000 0.568 45 L N 1.763 123.056 121.223 0.116 0.000 2.313 45 L HA 0.494 4.834 4.340 0.000 0.000 0.282 45 L C 0.735 177.706 176.870 0.168 0.000 1.092 45 L CA 0.024 54.968 54.840 0.173 0.000 0.831 45 L CB 0.877 43.057 42.059 0.202 0.000 1.159 45 L HN 0.787 nan 8.230 nan 0.000 0.442 46 E N 3.447 123.749 120.200 0.170 0.000 2.224 46 E HA 0.170 4.520 4.350 0.000 0.000 0.265 46 E C -1.304 175.420 176.600 0.208 0.000 0.878 46 E CA -0.951 55.553 56.400 0.173 0.000 0.759 46 E CB 1.203 30.972 29.700 0.115 0.000 1.164 46 E HN 0.489 nan 8.360 nan 0.000 0.414 47 W N 4.997 126.342 121.300 0.075 0.000 2.216 47 W HA 0.238 4.898 4.660 0.000 0.000 0.326 47 W C -0.441 176.145 176.519 0.111 0.000 1.319 47 W CA -0.016 57.371 57.345 0.071 0.000 1.213 47 W CB 1.167 30.641 29.460 0.024 0.000 1.171 47 W HN 0.449 nan 8.180 nan 0.000 0.557 48 V N 4.548 124.007 119.914 -0.758 0.000 2.743 48 V HA 0.479 4.599 4.120 0.000 0.000 0.237 48 V C 0.658 176.152 176.094 -1.001 0.000 1.113 48 V CA 0.853 62.824 62.300 -0.548 0.000 1.141 48 V CB -0.470 31.361 31.823 0.014 0.000 0.873 48 V HN 0.740 nan 8.190 nan 0.000 0.486 49 A N -0.159 121.998 122.820 -1.105 0.000 2.594 49 A HA 0.699 5.019 4.320 0.000 0.000 0.296 49 A C -1.215 176.319 177.584 -0.083 0.000 1.061 49 A CA -0.391 51.260 52.037 -0.644 0.000 0.689 49 A CB 1.697 20.578 19.000 -0.198 0.000 1.280 49 A HN 0.229 nan 8.150 nan 0.000 0.406 50 E N 1.308 121.624 120.200 0.193 0.000 2.248 50 E HA 0.739 5.089 4.350 0.000 0.000 0.267 50 E C -1.458 175.185 176.600 0.072 0.000 0.877 50 E CA -0.510 56.098 56.400 0.348 0.000 0.759 50 E CB 1.712 31.743 29.700 0.552 0.000 1.182 50 E HN 0.722 nan 8.360 nan 0.000 0.418 51 I N 2.222 122.825 120.570 0.054 0.000 3.206 51 I HA 0.278 4.448 4.170 0.000 0.000 0.313 51 I C 0.622 176.680 176.117 -0.098 0.000 1.103 51 I CA -0.229 61.062 61.300 -0.016 0.000 0.985 51 I CB 1.780 39.814 38.000 0.058 0.000 1.240 51 I HN 0.851 nan 8.210 nan 0.000 0.464 52 S N 1.075 116.632 115.700 -0.238 0.000 2.244 52 S HA -0.302 4.168 4.470 0.000 0.000 0.216 52 S C 0.744 175.283 174.600 -0.101 0.000 1.285 52 S CA 2.249 60.379 58.200 -0.118 0.000 1.827 52 S CB -1.239 61.935 63.200 -0.044 0.000 2.561 52 S HN 0.837 nan 8.310 nan 0.000 0.633 53 D N 1.662 121.993 120.400 -0.115 0.000 2.325 53 D HA 0.236 4.876 4.640 0.000 0.000 0.234 53 D C 0.557 176.793 176.300 -0.107 0.000 1.122 53 D CA 0.240 54.193 54.000 -0.079 0.000 0.850 53 D CB -0.490 40.269 40.800 -0.067 0.000 0.921 53 D HN 0.632 nan 8.370 nan 0.000 0.513 54 N N 0.353 118.955 118.700 -0.163 0.000 2.735 54 N HA -0.282 4.458 4.740 0.000 0.000 0.248 54 N C -0.869 174.623 175.510 -0.030 0.000 1.083 54 N CA 0.128 53.110 53.050 -0.113 0.000 0.703 54 N CB -1.620 36.847 38.487 -0.033 0.000 1.005 54 N HN 0.185 nan 8.380 nan 0.000 0.550 55 Y N -3.689 116.599 120.300 -0.020 0.000 3.152 55 Y HA -0.316 4.234 4.550 0.000 0.000 0.212 55 Y C 1.072 176.932 175.900 -0.068 0.000 1.198 55 Y CA 0.476 58.558 58.100 -0.031 0.000 1.220 55 Y CB -2.201 36.265 38.460 0.010 0.000 1.326 55 Y HN 0.446 nan 8.280 nan 0.000 0.562 56 A N 0.586 123.396 122.820 -0.017 0.000 2.511 56 A HA 0.504 4.824 4.320 0.000 0.000 0.242 56 A C 0.888 178.352 177.584 -0.200 0.000 1.069 56 A CA 0.610 52.575 52.037 -0.121 0.000 0.763 56 A CB 0.182 19.084 19.000 -0.164 0.000 1.001 56 A HN 0.611 nan 8.150 nan 0.000 0.498 57 T N 0.262 114.647 114.554 -0.281 0.000 2.924 57 T HA 0.754 5.104 4.350 0.000 0.000 0.291 57 T C -0.687 173.656 174.700 -0.594 0.000 1.045 57 T CA -0.671 61.238 62.100 -0.318 0.000 1.015 57 T CB 1.266 70.031 68.868 -0.172 0.000 1.103 57 T HN 0.722 nan 8.240 nan 0.000 0.496 58 H N -0.734 118.217 119.070 -0.198 0.000 2.851 58 H HA 0.602 5.158 4.556 0.000 0.000 0.372 58 H C -1.592 173.617 175.328 -0.198 0.000 1.158 58 H CA -0.561 55.483 56.048 -0.007 0.000 1.159 58 H CB 1.715 31.589 29.762 0.188 0.000 1.757 58 H HN 0.653 nan 8.280 nan 0.000 0.546 59 Y N 0.139 120.622 120.300 0.304 0.000 2.477 59 Y HA 0.557 5.107 4.550 0.000 0.000 0.347 59 Y C 0.063 176.005 175.900 0.070 0.000 0.981 59 Y CA -1.242 56.873 58.100 0.025 0.000 1.033 59 Y CB 1.711 40.172 38.460 0.001 0.000 1.245 59 Y HN 0.803 nan 8.280 nan 0.000 0.455 60 A N 2.303 125.103 122.820 -0.033 0.000 2.531 60 A HA 0.070 4.390 4.320 0.000 0.000 0.236 60 A C 1.270 178.909 177.584 0.091 0.000 1.062 60 A CA -0.225 51.879 52.037 0.113 0.000 0.760 60 A CB 0.299 19.290 19.000 -0.016 0.000 0.995 60 A HN 0.912 nan 8.150 nan 0.000 0.501 61 E N 1.630 121.894 120.200 0.107 0.000 2.070 61 E HA -0.214 4.136 4.350 0.000 0.000 0.197 61 E C 2.371 178.960 176.600 -0.018 0.000 1.004 61 E CA 1.940 58.372 56.400 0.053 0.000 0.805 61 E CB -0.492 29.243 29.700 0.058 0.000 0.744 61 E HN 0.939 nan 8.360 nan 0.000 0.451 62 S N 0.469 116.147 115.700 -0.036 0.000 2.465 62 S HA -0.121 4.349 4.470 0.000 0.000 0.241 62 S C 1.988 176.462 174.600 -0.210 0.000 1.000 62 S CA 1.391 59.535 58.200 -0.092 0.000 0.964 62 S CB -0.358 62.800 63.200 -0.070 0.000 0.763 62 S HN 0.202 nan 8.310 nan 0.000 0.512 63 V N -1.443 118.310 119.914 -0.268 0.000 3.477 63 V HA 0.361 4.481 4.120 0.000 0.000 0.297 63 V C 0.286 176.167 176.094 -0.354 0.000 1.433 63 V CA -0.601 61.388 62.300 -0.518 0.000 1.052 63 V CB -0.829 30.468 31.823 -0.876 0.000 0.895 63 V HN 0.499 nan 8.190 nan 0.000 0.438 64 K N 1.493 121.772 120.400 -0.201 0.000 2.484 64 K HA 0.466 4.786 4.320 0.000 0.000 0.280 64 K C 1.197 177.656 176.600 -0.236 0.000 1.013 64 K CA 0.704 56.859 56.287 -0.221 0.000 1.029 64 K CB 0.215 32.671 32.500 -0.072 0.000 0.902 64 K HN 0.831 nan 8.250 nan 0.000 0.481 65 G N 2.139 110.748 108.800 -0.318 0.000 2.220 65 G HA2 -0.397 3.563 3.960 0.000 0.000 0.269 65 G HA3 -0.397 3.563 3.960 0.000 0.000 0.269 65 G C 0.945 175.759 174.900 -0.144 0.000 0.977 65 G CA 0.949 45.925 45.100 -0.207 0.000 0.634 65 G HN 0.741 nan 8.290 nan 0.000 0.539 66 K N -1.339 118.974 120.400 -0.145 0.000 2.262 66 K HA 0.403 4.723 4.320 0.000 0.000 0.200 66 K C 0.212 176.949 176.600 0.228 0.000 1.058 66 K CA 0.112 56.388 56.287 -0.018 0.000 0.974 66 K CB 0.177 32.595 32.500 -0.136 0.000 0.910 66 K HN 0.149 nan 8.250 nan 0.000 0.484 67 F N 0.667 120.515 119.950 -0.171 0.000 2.470 67 F HA 0.380 4.907 4.527 0.000 0.000 0.329 67 F C -0.100 175.608 175.800 -0.154 0.000 1.072 67 F CA -1.003 56.925 58.000 -0.120 0.000 0.989 67 F CB 1.926 40.913 39.000 -0.022 0.000 1.193 67 F HN -0.280 nan 8.300 nan 0.000 0.481 68 T N 3.688 118.337 114.554 0.158 0.000 2.881 68 T HA 0.448 4.798 4.350 0.000 0.000 0.291 68 T C -0.618 174.245 174.700 0.271 0.000 0.990 68 T CA -0.375 61.849 62.100 0.206 0.000 0.976 68 T CB 1.359 70.272 68.868 0.076 0.000 0.970 68 T HN 0.485 nan 8.240 nan 0.000 0.438 69 I N 3.909 124.735 120.570 0.425 0.000 2.353 69 I HA 0.655 4.825 4.170 0.000 0.000 0.293 69 I C -0.039 176.225 176.117 0.245 0.000 0.992 69 I CA 0.046 61.535 61.300 0.316 0.000 1.268 69 I CB 0.661 38.831 38.000 0.282 0.000 1.387 69 I HN 0.766 nan 8.210 nan 0.000 0.478 70 S N 7.173 123.031 115.700 0.264 0.000 2.618 70 S HA 0.745 5.215 4.470 0.000 0.000 0.277 70 S C -0.912 173.837 174.600 0.248 0.000 1.138 70 S CA -1.028 57.287 58.200 0.192 0.000 0.844 70 S CB 2.138 65.425 63.200 0.146 0.000 1.127 70 S HN 0.856 nan 8.310 nan 0.000 0.474 71 R N 0.157 120.728 120.500 0.118 0.000 2.837 71 R HA 0.679 5.019 4.340 0.000 0.000 0.271 71 R C -1.953 174.418 176.300 0.119 0.000 0.993 71 R CA -0.756 55.453 56.100 0.180 0.000 0.931 71 R CB 1.607 32.041 30.300 0.224 0.000 1.206 71 R HN 0.607 nan 8.270 nan 0.000 0.474 72 D N 1.197 121.697 120.400 0.167 0.000 2.378 72 D HA 0.121 4.762 4.640 0.000 0.000 0.265 72 D C -0.368 175.951 176.300 0.032 0.000 1.229 72 D CA -0.323 53.735 54.000 0.096 0.000 0.914 72 D CB 1.131 42.021 40.800 0.150 0.000 1.140 72 D HN 0.499 nan 8.370 nan 0.000 0.516 73 D N 0.781 121.296 120.400 0.192 0.000 2.190 73 D HA -0.146 4.495 4.640 0.000 0.000 0.200 73 D C 1.766 178.110 176.300 0.073 0.000 0.992 73 D CA 0.973 55.140 54.000 0.279 0.000 0.854 73 D CB 0.312 41.315 40.800 0.338 0.000 0.936 73 D HN 0.337 nan 8.370 nan 0.000 0.462 74 S N 0.585 116.308 115.700 0.038 0.000 2.370 74 S HA -0.125 4.345 4.470 0.000 0.000 0.226 74 S C 1.671 176.238 174.600 -0.056 0.000 1.033 74 S CA 1.037 59.240 58.200 0.005 0.000 1.011 74 S CB -0.056 63.154 63.200 0.017 0.000 0.852 74 S HN 0.329 nan 8.310 nan 0.000 0.457 75 K N 0.857 121.190 120.400 -0.112 0.000 2.374 75 K HA 0.292 4.612 4.320 0.000 0.000 0.196 75 K C -0.100 176.306 176.600 -0.323 0.000 1.023 75 K CA 0.098 56.293 56.287 -0.153 0.000 1.103 75 K CB 0.351 32.797 32.500 -0.089 0.000 0.848 75 K HN 0.117 nan 8.250 nan 0.000 0.528 76 S N 1.544 116.907 115.700 -0.561 0.000 3.711 76 S HA -0.163 4.307 4.470 0.000 0.000 0.374 76 S C -0.547 173.224 174.600 -1.382 0.000 0.969 76 S CA 0.706 58.162 58.200 -1.241 0.000 1.198 76 S CB -0.964 61.916 63.200 -0.534 0.000 0.903 76 S HN 0.394 nan 8.310 nan 0.000 0.493 77 R N -0.056 119.738 120.500 -1.176 0.000 2.532 77 R HA 0.606 4.946 4.340 0.000 0.000 0.297 77 R C -0.747 175.286 176.300 -0.445 0.000 0.984 77 R CA -0.828 54.868 56.100 -0.673 0.000 0.884 77 R CB 1.410 31.392 30.300 -0.531 0.000 1.182 77 R HN 0.216 nan 8.270 nan 0.000 0.442 78 L N 3.257 124.336 121.223 -0.240 0.000 2.322 78 L HA 0.507 4.847 4.340 0.000 0.000 0.279 78 L C -1.470 175.317 176.870 -0.138 0.000 1.036 78 L CA -0.267 54.563 54.840 -0.016 0.000 0.807 78 L CB 0.803 42.917 42.059 0.093 0.000 1.226 78 L HN 0.453 nan 8.230 nan 0.000 0.433 79 Y N 4.393 124.932 120.300 0.397 0.000 2.536 79 Y HA 0.681 5.232 4.550 0.000 0.000 0.347 79 Y C -0.916 175.148 175.900 0.273 0.000 1.000 79 Y CA -0.873 57.410 58.100 0.304 0.000 1.051 79 Y CB 1.940 40.466 38.460 0.111 0.000 1.259 79 Y HN 0.470 nan 8.280 nan 0.000 0.468 80 L N 2.823 124.051 121.223 0.009 0.000 2.404 80 L HA 0.519 4.859 4.340 0.000 0.000 0.272 80 L C -0.989 175.665 176.870 -0.360 0.000 0.980 80 L CA -0.595 54.013 54.840 -0.387 0.000 0.836 80 L CB 1.502 42.803 42.059 -1.264 0.000 1.238 80 L HN 0.681 nan 8.230 nan 0.000 0.408 81 Q N 4.384 124.050 119.800 -0.223 0.000 2.235 81 Q HA 0.867 5.208 4.340 0.000 0.000 0.250 81 Q C -1.820 173.978 176.000 -0.336 0.000 0.909 81 Q CA -0.016 55.648 55.803 -0.230 0.000 0.910 81 Q CB 1.319 29.988 28.738 -0.114 0.000 1.223 81 Q HN 0.706 nan 8.270 nan 0.000 0.432 82 L N 2.832 124.099 121.223 0.073 0.000 2.703 82 L HA 0.487 4.827 4.340 0.000 0.000 0.257 82 L C -1.033 175.881 176.870 0.073 0.000 0.923 82 L CA -0.602 54.298 54.840 0.100 0.000 0.936 82 L CB 2.113 44.209 42.059 0.062 0.000 1.482 82 L HN 0.667 nan 8.230 nan 0.000 0.432 83 R N -0.567 119.985 120.500 0.085 0.000 2.832 83 R HA 0.514 4.854 4.340 0.000 0.000 0.271 83 R C 0.931 177.279 176.300 0.080 0.000 0.996 83 R CA -0.282 55.857 56.100 0.065 0.000 0.977 83 R CB 1.548 31.877 30.300 0.048 0.000 1.168 83 R HN 0.744 nan 8.270 nan 0.000 0.482 84 T N -1.696 112.900 114.554 0.069 0.000 2.778 84 T HA -0.228 4.122 4.350 0.000 0.000 0.269 84 T C 1.385 176.140 174.700 0.093 0.000 1.050 84 T CA 1.732 63.880 62.100 0.081 0.000 1.137 84 T CB -0.229 68.679 68.868 0.066 0.000 0.860 84 T HN 0.772 nan 8.240 nan 0.000 0.468 85 E N 1.518 121.766 120.200 0.081 0.000 2.482 85 E HA -0.107 4.243 4.350 0.000 0.000 0.196 85 E C 0.771 177.439 176.600 0.113 0.000 1.047 85 E CA 0.728 57.178 56.400 0.083 0.000 0.869 85 E CB -0.343 29.391 29.700 0.057 0.000 0.836 85 E HN 0.515 nan 8.360 nan 0.000 0.520 86 D N 1.621 122.111 120.400 0.150 0.000 2.349 86 D HA 0.002 4.642 4.640 0.000 0.000 0.224 86 D C -0.076 176.404 176.300 0.300 0.000 1.029 86 D CA 0.367 54.520 54.000 0.254 0.000 0.879 86 D CB 0.085 41.072 40.800 0.312 0.000 0.906 86 D HN 0.067 nan 8.370 nan 0.000 0.528 87 T N 0.795 115.472 114.554 0.206 0.000 2.902 87 T HA 0.444 4.794 4.350 0.000 0.000 0.301 87 T C 0.634 175.456 174.700 0.204 0.000 1.012 87 T CA 0.128 62.348 62.100 0.199 0.000 1.151 87 T CB 1.346 70.305 68.868 0.150 0.000 0.946 87 T HN 0.242 nan 8.240 nan 0.000 0.542 88 G N 1.892 110.835 108.800 0.238 0.000 2.316 88 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 88 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 88 G C -1.458 173.540 174.900 0.163 0.000 1.399 88 G CA -1.105 44.077 45.100 0.136 0.000 0.833 88 G HN 0.713 nan 8.290 nan 0.000 0.565 89 I N 0.573 121.161 120.570 0.031 0.000 2.371 89 I HA 0.322 4.492 4.170 0.000 0.000 0.290 89 I C -0.760 175.250 176.117 -0.178 0.000 1.028 89 I CA -0.458 60.808 61.300 -0.056 0.000 1.345 89 I CB 0.805 38.689 38.000 -0.194 0.000 1.407 89 I HN 0.313 nan 8.210 nan 0.000 0.501 90 Y N 5.922 126.128 120.300 -0.156 0.000 2.331 90 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 90 Y C -0.544 175.402 175.900 0.077 0.000 0.976 90 Y CA -0.501 57.619 58.100 0.033 0.000 1.137 90 Y CB 0.894 39.382 38.460 0.046 0.000 1.172 90 Y HN 0.322 nan 8.280 nan 0.000 0.478 91 Y N 1.865 122.452 120.300 0.478 0.000 2.409 91 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 91 Y C 0.323 176.293 175.900 0.117 0.000 1.033 91 Y CA -1.446 56.863 58.100 0.349 0.000 1.094 91 Y CB 1.112 39.802 38.460 0.384 0.000 1.210 91 Y HN 0.685 nan 8.280 nan 0.000 0.456 92 c N 2.116 120.670 118.600 -0.076 0.000 2.398 92 c HA 0.869 5.439 4.570 0.000 0.000 0.364 92 c C -0.492 173.432 174.090 -0.277 0.000 1.219 92 c CA -1.083 54.888 56.329 -0.597 0.000 2.312 92 c CB 0.698 42.632 42.510 -0.961 0.000 2.428 92 c HN 0.954 nan 8.230 nan 0.000 0.564 93 K N 2.156 122.365 120.400 -0.318 0.000 2.501 93 K HA 0.699 5.019 4.320 0.000 0.000 0.252 93 K C -2.181 174.441 176.600 0.037 0.000 0.934 93 K CA -0.535 55.605 56.287 -0.244 0.000 0.797 93 K CB 2.151 34.187 32.500 -0.773 0.000 1.270 93 K HN 0.984 nan 8.250 nan 0.000 0.431 94 I N 4.481 125.144 120.570 0.155 0.000 2.474 94 I HA 0.529 4.699 4.170 0.000 0.000 0.294 94 I C -1.674 174.685 176.117 0.404 0.000 1.005 94 I CA -0.764 60.656 61.300 0.199 0.000 1.113 94 I CB 1.109 39.193 38.000 0.139 0.000 1.289 94 I HN 0.776 nan 8.210 nan 0.000 0.436 95 Y N 5.347 125.724 120.300 0.128 0.000 2.609 95 Y HA 0.762 5.312 4.550 0.000 0.000 0.336 95 Y C -1.640 174.014 175.900 -0.410 0.000 1.129 95 Y CA -1.513 56.515 58.100 -0.121 0.000 1.040 95 Y CB 0.954 39.340 38.460 -0.123 0.000 1.310 95 Y HN 0.508 nan 8.280 nan 0.000 0.460 96 F N -0.192 119.208 119.950 -0.916 0.000 2.789 96 F HA 0.418 4.945 4.527 0.000 0.000 0.319 96 F C -0.026 175.385 175.800 -0.648 0.000 1.168 96 F CA -2.006 55.435 58.000 -0.932 0.000 0.934 96 F CB 0.570 38.758 39.000 -1.353 0.000 1.375 96 F HN 0.513 nan 8.300 nan 0.000 0.480 97 Y N 0.557 120.109 120.300 -1.247 0.000 2.181 97 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 97 Y C 2.348 177.982 175.900 -0.443 0.000 1.179 97 Y CA 2.407 60.024 58.100 -0.805 0.000 1.179 97 Y CB -0.552 37.350 38.460 -0.929 0.000 0.973 97 Y HN 0.464 nan 8.280 nan 0.000 0.519 98 S N -1.468 114.119 115.700 -0.188 0.000 2.603 98 S HA 0.289 4.759 4.470 0.000 0.000 0.232 98 S C -0.280 174.379 174.600 0.099 0.000 1.016 98 S CA -0.465 57.746 58.200 0.017 0.000 0.976 98 S CB -0.586 62.714 63.200 0.167 0.000 0.921 98 S HN 0.270 nan 8.310 nan 0.000 0.516 99 F N -0.883 119.074 119.950 0.012 0.000 2.668 99 F HA 0.902 5.429 4.527 0.000 0.000 0.309 99 F C -0.718 175.000 175.800 -0.137 0.000 1.117 99 F CA -1.095 56.824 58.000 -0.134 0.000 0.951 99 F CB 1.171 40.074 39.000 -0.161 0.000 1.323 99 F HN -0.048 nan 8.300 nan 0.000 0.451 103 W N 1.717 123.113 121.300 0.160 0.000 2.578 103 W HA 0.763 5.423 4.660 0.000 0.000 0.346 103 W C 0.648 177.242 176.519 0.125 0.000 1.075 103 W CA -1.015 56.389 57.345 0.097 0.000 1.233 103 W CB 1.216 30.654 29.460 -0.036 0.000 1.358 103 W HN 0.704 nan 8.180 nan 0.000 0.574 104 G N 0.260 109.278 108.800 0.364 0.000 2.553 104 G HA2 0.179 4.139 3.960 0.000 0.000 0.278 104 G HA3 0.179 4.139 3.960 0.000 0.000 0.278 104 G C 0.274 175.408 174.900 0.391 0.000 1.349 104 G CA -0.419 44.859 45.100 0.296 0.000 1.037 104 G HN 0.592 nan 8.290 nan 0.000 0.508 105 Q N -0.641 119.334 119.800 0.291 0.000 2.311 105 Q HA 0.284 4.624 4.340 0.000 0.000 0.203 105 Q C 1.180 177.362 176.000 0.304 0.000 0.954 105 Q CA 0.515 56.480 55.803 0.269 0.000 0.885 105 Q CB 0.068 28.898 28.738 0.154 0.000 0.963 105 Q HN 1.051 nan 8.270 nan 0.000 0.471 106 G N 0.729 109.678 108.800 0.248 0.000 2.721 106 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 106 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 106 G C -0.803 174.101 174.900 0.007 0.000 1.236 106 G CA -0.226 44.837 45.100 -0.061 0.000 0.786 106 G HN 0.070 nan 8.290 nan 0.000 0.616 107 T N 1.963 116.532 114.554 0.025 0.000 2.841 107 T HA 0.606 4.956 4.350 0.000 0.000 0.283 107 T C 0.114 174.831 174.700 0.029 0.000 1.000 107 T CA -0.715 61.405 62.100 0.034 0.000 0.977 107 T CB 1.075 69.975 68.868 0.053 0.000 0.979 107 T HN 1.034 nan 8.240 nan 0.000 0.446 108 L N 6.309 127.534 121.223 0.003 0.000 2.290 108 L HA 0.625 4.965 4.340 0.000 0.000 0.284 108 L C -1.059 175.814 176.870 0.004 0.000 1.078 108 L CA -0.440 54.412 54.840 0.020 0.000 0.815 108 L CB 1.055 43.107 42.059 -0.011 0.000 1.162 108 L HN 0.445 nan 8.230 nan 0.000 0.435 109 V N 4.452 124.401 119.914 0.059 0.000 2.357 109 V HA 0.338 4.459 4.120 0.000 0.000 0.284 109 V C 0.083 176.207 176.094 0.050 0.000 1.018 109 V CA -0.426 61.865 62.300 -0.015 0.000 0.841 109 V CB 1.851 33.576 31.823 -0.163 0.000 0.991 109 V HN 0.815 nan 8.190 nan 0.000 0.437 110 T N 4.796 119.358 114.554 0.014 0.000 2.772 110 T HA 0.436 4.786 4.350 0.000 0.000 0.288 110 T C -0.216 174.529 174.700 0.076 0.000 0.994 110 T CA -0.319 61.814 62.100 0.055 0.000 0.951 110 T CB 1.300 70.164 68.868 -0.006 0.000 0.933 110 T HN 0.318 nan 8.240 nan 0.000 0.447 111 V N 3.643 123.620 119.914 0.106 0.000 2.318 111 V HA 0.689 4.809 4.120 0.000 0.000 0.271 111 V C 0.205 176.378 176.094 0.131 0.000 1.030 111 V CA -0.356 62.003 62.300 0.098 0.000 0.844 111 V CB 0.736 32.611 31.823 0.087 0.000 1.015 111 V HN 0.901 nan 8.190 nan 0.000 0.460 112 S N 3.322 119.112 115.700 0.150 0.000 2.537 112 S HA 0.678 5.148 4.470 0.000 0.000 0.271 112 S C 0.558 175.228 174.600 0.117 0.000 1.148 112 S CA 0.241 58.539 58.200 0.163 0.000 0.868 112 S CB 2.086 65.478 63.200 0.320 0.000 1.115 112 S HN 0.851 nan 8.310 nan 0.000 0.461 113 A N 2.187 125.037 122.820 0.050 0.000 2.218 113 A HA 0.657 4.978 4.320 0.000 0.000 0.209 113 A C 1.141 178.713 177.584 -0.020 0.000 1.168 113 A CA 0.727 52.775 52.037 0.018 0.000 0.804 113 A CB -0.770 18.228 19.000 -0.003 0.000 0.834 113 A HN 1.329 nan 8.150 nan 0.000 0.482 114 A N 0.602 123.367 122.820 -0.092 0.000 2.425 114 A HA 0.432 4.752 4.320 0.000 0.000 0.242 114 A C 0.336 177.864 177.584 -0.093 0.000 1.077 114 A CA -0.069 51.805 52.037 -0.270 0.000 0.781 114 A CB 0.239 18.741 19.000 -0.830 0.000 1.020 114 A HN 0.319 nan 8.150 nan 0.000 0.494 115 K N 1.036 121.390 120.400 -0.076 0.000 2.118 115 K HA 0.309 4.629 4.320 0.000 0.000 0.267 115 K C -0.086 176.654 176.600 0.233 0.000 0.991 115 K CA -0.257 56.078 56.287 0.080 0.000 0.916 115 K CB 1.080 33.605 32.500 0.041 0.000 1.041 115 K HN 0.733 nan 8.250 nan 0.000 0.455 116 T N 2.332 117.052 114.554 0.277 0.000 2.908 116 T HA 0.064 4.414 4.350 0.000 0.000 0.301 116 T C -0.038 174.816 174.700 0.257 0.000 1.019 116 T CA 0.478 62.768 62.100 0.315 0.000 1.152 116 T CB 0.135 69.120 68.868 0.195 0.000 0.966 116 T HN 0.416 nan 8.240 nan 0.000 0.540 117 T N 2.365 117.112 114.554 0.323 0.000 2.971 117 T HA 0.609 4.959 4.350 0.000 0.000 0.304 117 T C -0.069 174.771 174.700 0.232 0.000 1.038 117 T CA -0.760 61.477 62.100 0.227 0.000 1.007 117 T CB 1.583 70.561 68.868 0.182 0.000 1.055 117 T HN 0.749 nan 8.240 nan 0.000 0.451 118 A N 4.661 127.580 122.820 0.164 0.000 2.371 118 A HA 0.705 5.025 4.320 0.000 0.000 0.257 118 A C -2.222 175.381 177.584 0.032 0.000 1.089 118 A CA -1.289 50.819 52.037 0.120 0.000 0.794 118 A CB -0.222 18.834 19.000 0.094 0.000 1.029 118 A HN 0.545 nan 8.150 nan 0.000 0.488 119 P HA 0.270 nan 4.420 nan 0.000 0.277 119 P C -0.606 176.630 177.300 -0.107 0.000 1.240 119 P CA -0.272 62.792 63.100 -0.059 0.000 0.798 119 P CB 1.115 32.696 31.700 -0.199 0.000 0.979 120 S N 0.407 116.011 115.700 -0.159 0.000 2.480 120 S HA 0.385 4.855 4.470 0.000 0.000 0.286 120 S C -0.080 174.153 174.600 -0.611 0.000 1.180 120 S CA -0.604 57.376 58.200 -0.367 0.000 1.075 120 S CB 0.755 63.733 63.200 -0.371 0.000 0.996 120 S HN 0.196 nan 8.310 nan 0.000 0.487 121 V N 4.539 124.101 119.914 -0.586 0.000 2.357 121 V HA 0.425 4.545 4.120 0.000 0.000 0.284 121 V C -1.391 174.457 176.094 -0.409 0.000 1.018 121 V CA -0.624 61.419 62.300 -0.427 0.000 0.841 121 V CB 0.358 32.045 31.823 -0.227 0.000 0.991 121 V HN 0.768 nan 8.190 nan 0.000 0.437 122 Y N 6.097 126.406 120.300 0.015 0.000 2.376 122 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 122 Y C -2.240 173.687 175.900 0.045 0.000 0.965 122 Y CA -3.372 54.747 58.100 0.031 0.000 1.078 122 Y CB 1.962 40.445 38.460 0.038 0.000 1.193 122 Y HN 0.419 nan 8.280 nan 0.000 0.452 123 P HA 0.301 nan 4.420 nan 0.000 0.278 123 P C -0.991 176.407 177.300 0.163 0.000 1.238 123 P CA -0.252 62.955 63.100 0.178 0.000 0.794 123 P CB 1.488 33.287 31.700 0.165 0.000 0.955 124 L N 2.082 123.394 121.223 0.149 0.000 2.353 124 L HA 0.608 4.948 4.340 0.000 0.000 0.270 124 L C 0.361 177.256 176.870 0.041 0.000 1.003 124 L CA -0.760 54.139 54.840 0.098 0.000 0.862 124 L CB 1.353 43.474 42.059 0.103 0.000 1.221 124 L HN 0.356 nan 8.230 nan 0.000 0.430 125 A N 4.939 127.790 122.820 0.051 0.000 2.312 125 A HA 0.901 5.221 4.320 0.000 0.000 0.328 125 A C -2.314 175.289 177.584 0.031 0.000 1.158 125 A CA -1.410 50.646 52.037 0.031 0.000 0.821 125 A CB 0.522 19.631 19.000 0.181 0.000 1.170 125 A HN 0.415 nan 8.150 nan 0.000 0.490 126 P HA 0.215 nan 4.420 nan 0.000 0.270 126 P C -0.104 177.244 177.300 0.080 0.000 1.223 126 P CA -0.168 62.951 63.100 0.032 0.000 0.785 126 P CB 0.285 32.006 31.700 0.034 0.000 0.923 127 V N 1.337 121.285 119.914 0.056 0.000 2.872 127 V HA -0.074 4.046 4.120 0.000 0.000 0.307 127 V C 0.930 177.065 176.094 0.069 0.000 1.072 127 V CA -0.229 62.104 62.300 0.054 0.000 1.148 127 V CB -0.400 31.444 31.823 0.035 0.000 0.954 127 V HN 0.704 nan 8.190 nan 0.000 0.490 128 C N 4.330 123.667 119.300 0.062 0.000 2.596 128 C HA 0.554 5.015 4.460 0.000 0.000 0.414 128 C C 1.149 176.168 174.990 0.049 0.000 1.396 128 C CA 0.694 59.748 59.018 0.059 0.000 1.698 128 C CB -1.551 26.215 27.740 0.043 0.000 2.572 128 C HN 1.242 nan 8.230 nan 0.000 0.604 129 G N 2.479 111.310 108.800 0.051 0.000 2.510 129 G HA2 0.563 4.523 3.960 0.000 0.000 0.277 129 G HA3 0.563 4.523 3.960 0.000 0.000 0.277 129 G C -2.017 172.905 174.900 0.037 0.000 1.223 129 G CA -0.128 44.996 45.100 0.041 0.000 0.887 129 G HN 0.507 nan 8.290 nan 0.000 0.485 134 T N 2.866 117.446 114.554 0.045 0.000 2.794 134 T HA 0.635 4.985 4.350 0.000 0.000 0.304 134 T C 0.644 175.362 174.700 0.030 0.000 0.973 134 T CA 1.416 63.535 62.100 0.032 0.000 0.972 134 T CB -0.677 68.208 68.868 0.028 0.000 0.952 134 T HN 1.723 nan 8.240 nan 0.000 0.509 135 G N 3.129 111.944 108.800 0.025 0.000 2.497 135 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 135 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 135 G C 0.563 175.477 174.900 0.023 0.000 1.288 135 G CA -0.121 44.991 45.100 0.021 0.000 0.899 135 G HN 1.101 nan 8.290 nan 0.000 0.608 136 S N -1.271 114.440 115.700 0.018 0.000 2.561 136 S HA 0.501 4.971 4.470 0.000 0.000 0.225 136 S C 1.017 175.628 174.600 0.019 0.000 0.977 136 S CA 1.370 59.581 58.200 0.018 0.000 0.926 136 S CB 0.260 63.467 63.200 0.012 0.000 0.769 136 S HN 1.559 nan 8.310 nan 0.000 0.533 137 S N -0.428 115.283 115.700 0.018 0.000 2.595 137 S HA 0.726 5.196 4.470 0.000 0.000 0.281 137 S C -1.523 173.083 174.600 0.011 0.000 1.117 137 S CA -0.582 57.623 58.200 0.009 0.000 0.873 137 S CB 2.088 65.286 63.200 -0.002 0.000 1.108 137 S HN 0.310 nan 8.310 nan 0.000 0.477 138 V N 2.836 122.745 119.914 -0.008 0.000 2.686 138 V HA 0.713 4.833 4.120 0.000 0.000 0.306 138 V C -0.973 175.046 176.094 -0.125 0.000 1.065 138 V CA -0.120 62.161 62.300 -0.032 0.000 0.894 138 V CB 2.130 33.980 31.823 0.045 0.000 1.004 138 V HN 0.928 nan 8.190 nan 0.000 0.424 139 T N 7.891 122.359 114.554 -0.143 0.000 2.797 139 T HA 0.691 5.041 4.350 0.000 0.000 0.279 139 T C -0.860 173.676 174.700 -0.273 0.000 0.991 139 T CA -0.388 61.601 62.100 -0.185 0.000 0.979 139 T CB 1.113 69.929 68.868 -0.086 0.000 0.943 139 T HN 0.429 nan 8.240 nan 0.000 0.444 140 L N 1.791 122.791 121.223 -0.371 0.000 2.279 140 L HA 0.963 5.303 4.340 0.000 0.000 0.262 140 L C 0.666 177.424 176.870 -0.187 0.000 1.019 140 L CA -0.663 53.954 54.840 -0.373 0.000 0.823 140 L CB 1.448 43.152 42.059 -0.591 0.000 1.358 140 L HN 0.856 nan 8.230 nan 0.000 0.432 141 G N -1.110 107.716 108.800 0.043 0.000 2.682 141 G HA2 0.550 4.510 3.960 0.000 0.000 0.290 141 G HA3 0.550 4.510 3.960 0.000 0.000 0.290 141 G C -2.069 173.102 174.900 0.452 0.000 1.425 141 G CA -0.378 44.903 45.100 0.301 0.000 0.807 141 G HN 0.637 nan 8.290 nan 0.000 0.482 142 c N 0.305 119.144 118.600 0.399 0.000 2.481 142 c HA 0.749 5.319 4.570 0.000 0.000 0.324 142 c C -1.156 173.022 174.090 0.146 0.000 1.170 142 c CA -0.695 55.743 56.329 0.181 0.000 1.361 142 c CB 0.340 42.804 42.510 -0.077 0.000 1.977 142 c HN 0.832 nan 8.230 nan 0.000 0.459 143 L N 6.822 128.124 121.223 0.131 0.000 2.305 143 L HA 0.769 5.109 4.340 0.000 0.000 0.284 143 L C -0.779 176.122 176.870 0.051 0.000 1.013 143 L CA 0.011 54.934 54.840 0.138 0.000 0.819 143 L CB 1.708 43.896 42.059 0.215 0.000 1.227 143 L HN 0.515 nan 8.230 nan 0.000 0.417 144 V N 5.562 125.507 119.914 0.052 0.000 2.304 144 V HA 0.456 4.576 4.120 0.000 0.000 0.278 144 V C -0.094 176.079 176.094 0.131 0.000 1.018 144 V CA -0.666 61.634 62.300 -0.001 0.000 0.814 144 V CB 0.914 32.709 31.823 -0.047 0.000 1.021 144 V HN 0.736 nan 8.190 nan 0.000 0.440 145 K N 3.035 123.477 120.400 0.071 0.000 2.221 145 K HA 0.643 4.963 4.320 0.000 0.000 0.258 145 K C 0.682 177.362 176.600 0.133 0.000 0.944 145 K CA 0.160 56.527 56.287 0.133 0.000 0.823 145 K CB 1.607 34.206 32.500 0.165 0.000 1.113 145 K HN 0.912 nan 8.250 nan 0.000 0.431 146 G N 3.444 112.313 108.800 0.115 0.000 2.289 146 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 146 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 146 G C -0.806 174.162 174.900 0.113 0.000 1.089 146 G CA 0.798 45.941 45.100 0.072 0.000 0.939 146 G HN 0.647 nan 8.290 nan 0.000 0.499 147 Y N -1.957 118.373 120.300 0.050 0.000 2.621 147 Y HA 0.902 5.452 4.550 0.000 0.000 0.334 147 Y C -0.517 175.544 175.900 0.269 0.000 1.074 147 Y CA -3.098 55.001 58.100 -0.002 0.000 1.149 147 Y CB 1.595 39.846 38.460 -0.348 0.000 1.302 147 Y HN 0.545 nan 8.280 nan 0.000 0.501 148 F N 2.594 122.693 119.950 0.249 0.000 2.669 148 F HA 0.536 5.063 4.527 0.000 0.000 0.315 148 F C -3.048 173.004 175.800 0.421 0.000 1.109 148 F CA -1.865 56.327 58.000 0.321 0.000 1.028 148 F CB 2.091 41.192 39.000 0.169 0.000 1.287 148 F HN 0.476 nan 8.300 nan 0.000 0.452 149 P HA 0.229 nan 4.420 nan 0.000 0.297 149 P C -0.915 176.327 177.300 -0.097 0.000 1.307 149 P CA -0.245 62.441 63.100 -0.689 0.000 0.773 149 P CB 1.077 32.371 31.700 -0.677 0.000 1.265 150 E N 0.304 120.292 120.200 -0.354 0.000 2.408 150 E HA 0.191 4.541 4.350 0.000 0.000 0.259 150 E C -1.764 174.773 176.600 -0.105 0.000 1.110 150 E CA -0.862 55.402 56.400 -0.226 0.000 0.929 150 E CB -0.295 29.161 29.700 -0.408 0.000 0.971 150 E HN 0.434 nan 8.360 nan 0.000 0.438 151 P HA 0.281 nan 4.420 nan 0.000 0.288 151 P C -0.741 176.548 177.300 -0.019 0.000 1.297 151 P CA -0.588 62.486 63.100 -0.044 0.000 0.864 151 P CB 1.275 32.941 31.700 -0.056 0.000 1.237 152 V N -3.426 116.417 119.914 -0.119 0.000 3.019 152 V HA 0.784 4.904 4.120 0.000 0.000 0.317 152 V C -0.379 175.635 176.094 -0.133 0.000 1.094 152 V CA -0.550 61.635 62.300 -0.191 0.000 1.000 152 V CB 1.382 32.920 31.823 -0.474 0.000 1.060 152 V HN 0.503 nan 8.190 nan 0.000 0.443 153 T N 3.702 118.179 114.554 -0.128 0.000 2.829 153 T HA 0.738 5.088 4.350 0.000 0.000 0.280 153 T C -0.548 174.069 174.700 -0.137 0.000 0.999 153 T CA -0.208 61.829 62.100 -0.106 0.000 0.983 153 T CB 1.332 70.150 68.868 -0.083 0.000 0.968 153 T HN 0.896 nan 8.240 nan 0.000 0.446 163 S N -0.646 115.081 115.700 0.045 0.000 3.270 163 S HA -0.201 4.269 4.470 0.000 0.000 0.293 163 S C 1.218 175.833 174.600 0.025 0.000 1.278 163 S CA 2.279 60.490 58.200 0.020 0.000 1.038 163 S CB -1.110 62.101 63.200 0.019 0.000 1.218 163 S HN 1.213 nan 8.310 nan 0.000 0.659 164 G N -0.634 108.196 108.800 0.050 0.000 2.195 164 G HA2 -0.287 3.673 3.960 0.000 0.000 0.224 164 G HA3 -0.287 3.673 3.960 0.000 0.000 0.224 164 G C 0.785 175.717 174.900 0.054 0.000 0.990 164 G CA 0.866 45.996 45.100 0.050 0.000 0.639 164 G HN 1.618 nan 8.290 nan 0.000 0.514 165 S N -1.013 114.722 115.700 0.057 0.000 2.515 165 S HA 0.403 4.873 4.470 0.000 0.000 0.231 165 S C 0.817 175.446 174.600 0.048 0.000 0.987 165 S CA 1.061 59.288 58.200 0.046 0.000 0.936 165 S CB 0.333 63.559 63.200 0.043 0.000 0.766 165 S HN 0.966 nan 8.310 nan 0.000 0.528 166 L N 2.572 123.841 121.223 0.076 0.000 2.295 166 L HA 0.573 4.913 4.340 0.000 0.000 0.281 166 L C 0.593 177.499 176.870 0.059 0.000 1.018 166 L CA -0.065 54.809 54.840 0.057 0.000 0.841 166 L CB 1.315 43.423 42.059 0.083 0.000 1.218 166 L HN 0.278 nan 8.230 nan 0.000 0.424 167 S N 0.191 115.897 115.700 0.009 0.000 2.818 167 S HA 0.259 4.730 4.470 0.000 0.000 0.251 167 S C 0.708 175.273 174.600 -0.060 0.000 1.083 167 S CA -0.170 58.028 58.200 -0.003 0.000 0.871 167 S CB 0.020 63.222 63.200 0.003 0.000 0.831 167 S HN 0.442 nan 8.310 nan 0.000 0.470 168 S N 1.784 117.444 115.700 -0.067 0.000 2.564 168 S HA 0.606 5.076 4.470 0.000 0.000 0.278 168 S C 0.767 175.278 174.600 -0.147 0.000 1.333 168 S CA 0.421 58.563 58.200 -0.097 0.000 1.048 168 S CB 0.310 63.470 63.200 -0.067 0.000 0.900 168 S HN 1.291 nan 8.310 nan 0.000 0.505 172 H N 1.939 120.939 119.070 -0.116 0.000 2.800 172 H HA 0.512 5.068 4.556 0.000 0.000 0.322 172 H C -0.608 174.476 175.328 -0.408 0.000 0.979 172 H CA -0.379 55.468 56.048 -0.335 0.000 1.277 172 H CB 2.204 31.680 29.762 -0.476 0.000 1.484 172 H HN 0.576 nan 8.280 nan 0.000 0.512 173 T N 4.885 119.306 114.554 -0.221 0.000 2.749 173 T HA 0.303 4.653 4.350 0.000 0.000 0.287 173 T C 0.202 174.769 174.700 -0.223 0.000 0.970 173 T CA -0.457 61.580 62.100 -0.104 0.000 0.980 173 T CB 0.102 68.979 68.868 0.016 0.000 0.924 173 T HN 0.185 nan 8.240 nan 0.000 0.456 174 F N 4.051 124.075 119.950 0.123 0.000 2.394 174 F HA 0.394 4.921 4.527 0.000 0.000 0.340 174 F C -1.739 174.118 175.800 0.094 0.000 1.105 174 F CA -2.583 55.477 58.000 0.100 0.000 1.124 174 F CB 0.333 39.387 39.000 0.091 0.000 1.145 174 F HN 0.334 nan 8.300 nan 0.000 0.505 175 P HA 0.089 nan 4.420 nan 0.000 0.266 175 P C -0.720 176.702 177.300 0.204 0.000 1.195 175 P CA -0.214 62.991 63.100 0.175 0.000 0.768 175 P CB 0.431 32.218 31.700 0.145 0.000 0.838 176 A N 3.011 125.950 122.820 0.198 0.000 2.445 176 A HA 0.332 4.652 4.320 0.000 0.000 0.242 176 A C -0.128 177.604 177.584 0.247 0.000 1.075 176 A CA -0.110 52.074 52.037 0.244 0.000 0.777 176 A CB 0.029 19.190 19.000 0.268 0.000 1.013 176 A HN 0.384 nan 8.150 nan 0.000 0.493 177 V N 2.801 122.835 119.914 0.200 0.000 2.459 177 V HA 0.391 4.511 4.120 0.000 0.000 0.295 177 V C -0.314 175.800 176.094 0.032 0.000 1.029 177 V CA -0.524 61.847 62.300 0.118 0.000 0.874 177 V CB 1.236 33.097 31.823 0.064 0.000 0.985 177 V HN 0.796 nan 8.190 nan 0.000 0.438 178 L N 4.774 125.951 121.223 -0.078 0.000 2.282 178 L HA 0.683 5.023 4.340 0.000 0.000 0.288 178 L C -0.430 176.315 176.870 -0.208 0.000 1.033 178 L CA 0.531 55.152 54.840 -0.365 0.000 0.807 178 L CB 1.198 42.940 42.059 -0.529 0.000 1.209 178 L HN 0.855 nan 8.230 nan 0.000 0.423 179 Q N 3.553 123.226 119.800 -0.212 0.000 2.320 179 Q HA 0.590 4.930 4.340 0.000 0.000 0.272 179 Q C -0.734 175.177 176.000 -0.148 0.000 1.023 179 Q CA -0.383 55.338 55.803 -0.138 0.000 0.855 179 Q CB 1.849 30.536 28.738 -0.084 0.000 1.367 179 Q HN 0.959 nan 8.270 nan 0.000 0.406 184 L N 0.741 121.807 121.223 -0.261 0.000 2.431 184 L HA 0.478 4.818 4.340 0.000 0.000 0.266 184 L C -0.947 175.748 176.870 -0.292 0.000 0.978 184 L CA -0.905 53.837 54.840 -0.163 0.000 0.822 184 L CB 1.932 43.935 42.059 -0.093 0.000 1.310 184 L HN -0.188 nan 8.230 nan 0.000 0.409 185 Y N 0.404 120.502 120.300 -0.337 0.000 2.352 185 Y HA 0.548 5.098 4.550 0.000 0.000 0.326 185 Y C 0.355 176.001 175.900 -0.424 0.000 1.166 185 Y CA -0.284 57.512 58.100 -0.506 0.000 1.182 185 Y CB 2.118 39.961 38.460 -1.029 0.000 1.216 185 Y HN 0.374 nan 8.280 nan 0.000 0.474 186 T N 4.302 118.873 114.554 0.028 0.000 2.921 186 T HA 0.570 4.920 4.350 0.000 0.000 0.297 186 T C -1.476 173.350 174.700 0.210 0.000 1.013 186 T CA -0.662 61.519 62.100 0.134 0.000 0.990 186 T CB 1.144 70.064 68.868 0.088 0.000 1.023 186 T HN 0.554 nan 8.240 nan 0.000 0.447 187 L N 2.533 123.919 121.223 0.271 0.000 2.350 187 L HA 0.920 5.260 4.340 0.000 0.000 0.260 187 L C -0.733 176.260 176.870 0.205 0.000 1.015 187 L CA -0.403 54.586 54.840 0.249 0.000 0.821 187 L CB 2.055 44.278 42.059 0.273 0.000 1.370 187 L HN 0.825 nan 8.230 nan 0.000 0.416 188 S N 1.280 117.128 115.700 0.247 0.000 2.651 188 S HA 0.829 5.299 4.470 0.000 0.000 0.279 188 S C -1.005 173.851 174.600 0.426 0.000 1.148 188 S CA -0.635 57.724 58.200 0.266 0.000 0.837 188 S CB 1.758 65.073 63.200 0.192 0.000 1.138 188 S HN 0.767 nan 8.310 nan 0.000 0.478 189 S N 0.455 116.410 115.700 0.425 0.000 2.536 189 S HA 0.752 5.222 4.470 0.000 0.000 0.271 189 S C -1.032 173.910 174.600 0.570 0.000 1.134 189 S CA -0.340 58.161 58.200 0.502 0.000 0.897 189 S CB 1.343 64.789 63.200 0.411 0.000 1.094 189 S HN 1.536 nan 8.310 nan 0.000 0.473 190 S N 2.381 118.361 115.700 0.468 0.000 2.532 190 S HA 0.855 5.325 4.470 0.000 0.000 0.301 190 S C -0.907 173.635 174.600 -0.097 0.000 1.083 190 S CA -0.738 57.604 58.200 0.236 0.000 1.025 190 S CB 1.603 64.976 63.200 0.289 0.000 1.056 190 S HN 0.999 nan 8.310 nan 0.000 0.494 191 V N 1.880 121.511 119.914 -0.471 0.000 2.638 191 V HA 0.700 4.820 4.120 0.000 0.000 0.306 191 V C -0.990 174.838 176.094 -0.442 0.000 1.052 191 V CA -0.138 61.750 62.300 -0.686 0.000 0.885 191 V CB 2.197 33.147 31.823 -1.455 0.000 0.999 191 V HN 1.139 nan 8.190 nan 0.000 0.424 192 T N 6.356 120.729 114.554 -0.300 0.000 2.786 192 T HA 0.679 5.029 4.350 0.000 0.000 0.283 192 T C -0.462 174.137 174.700 -0.169 0.000 0.992 192 T CA -0.324 61.659 62.100 -0.194 0.000 0.954 192 T CB 1.299 70.108 68.868 -0.099 0.000 0.934 192 T HN 0.989 nan 8.240 nan 0.000 0.440 193 V N 0.446 120.278 119.914 -0.137 0.000 3.126 193 V HA 0.866 4.986 4.120 0.000 0.000 0.314 193 V C 0.443 176.522 176.094 -0.025 0.000 1.138 193 V CA -1.309 60.944 62.300 -0.077 0.000 1.034 193 V CB 1.298 33.083 31.823 -0.063 0.000 1.075 193 V HN 0.901 nan 8.190 nan 0.000 0.442 194 T N -0.136 114.417 114.554 -0.002 0.000 2.932 194 T HA 0.134 4.484 4.350 0.000 0.000 0.312 194 T C 1.348 176.077 174.700 0.049 0.000 1.071 194 T CA 0.438 62.549 62.100 0.018 0.000 1.128 194 T CB 0.742 69.620 68.868 0.016 0.000 0.984 194 T HN 1.632 nan 8.240 nan 0.000 0.549 195 S N 1.757 117.488 115.700 0.052 0.000 2.442 195 S HA -0.036 4.434 4.470 0.000 0.000 0.236 195 S C 1.297 175.948 174.600 0.085 0.000 1.007 195 S CA 0.346 58.595 58.200 0.083 0.000 0.965 195 S CB -0.879 62.360 63.200 0.064 0.000 0.773 195 S HN 1.052 nan 8.310 nan 0.000 0.504 199 W N 3.946 125.238 121.300 -0.013 0.000 2.819 199 W HA 0.660 5.320 4.660 -0.000 0.000 0.337 199 W C -3.035 173.483 176.519 -0.002 0.000 1.077 199 W CA -1.853 55.488 57.345 -0.007 0.000 1.226 199 W CB 1.547 30.997 29.460 -0.017 0.000 1.419 199 W HN -0.121 nan 8.180 nan 0.000 0.502 203 Q N 1.704 121.497 119.800 -0.011 0.000 2.266 203 Q HA 0.706 5.046 4.340 0.000 0.000 0.261 203 Q C -0.850 175.223 176.000 0.122 0.000 0.985 203 Q CA -0.468 55.366 55.803 0.052 0.000 0.873 203 Q CB 1.898 30.680 28.738 0.074 0.000 1.306 203 Q HN 0.370 nan 8.270 nan 0.000 0.447 204 S N 2.006 117.777 115.700 0.119 0.000 2.531 204 S HA 0.288 4.758 4.470 0.000 0.000 0.279 204 S C -0.340 174.400 174.600 0.234 0.000 1.305 204 S CA -0.466 57.838 58.200 0.173 0.000 1.058 204 S CB 0.179 63.451 63.200 0.119 0.000 0.899 204 S HN 0.391 nan 8.310 nan 0.000 0.493 205 I N 5.108 125.875 120.570 0.328 0.000 2.418 205 I HA 0.385 4.555 4.170 0.000 0.000 0.287 205 I C 0.443 176.765 176.117 0.342 0.000 1.008 205 I CA -0.300 61.176 61.300 0.294 0.000 1.104 205 I CB 0.913 39.011 38.000 0.164 0.000 1.264 205 I HN 0.591 nan 8.210 nan 0.000 0.438 209 N N 3.596 122.084 118.700 -0.354 0.000 2.408 209 N HA 0.730 5.470 4.740 0.000 0.000 0.280 209 N C -1.023 174.349 175.510 -0.230 0.000 1.002 209 N CA -0.584 52.338 53.050 -0.213 0.000 0.907 209 N CB 1.917 40.323 38.487 -0.136 0.000 1.161 209 N HN 0.458 nan 8.380 nan 0.000 0.488 210 V N 0.794 120.597 119.914 -0.186 0.000 2.638 210 V HA 0.858 4.978 4.120 0.000 0.000 0.306 210 V C -0.659 175.352 176.094 -0.138 0.000 1.052 210 V CA -0.777 61.411 62.300 -0.186 0.000 0.885 210 V CB 1.543 33.239 31.823 -0.210 0.000 0.999 210 V HN 0.825 nan 8.190 nan 0.000 0.424 211 A N 2.619 125.363 122.820 -0.128 0.000 2.414 211 A HA 0.778 5.098 4.320 0.000 0.000 0.306 211 A C -0.986 176.562 177.584 -0.059 0.000 1.054 211 A CA -0.508 51.478 52.037 -0.085 0.000 0.724 211 A CB 1.406 20.360 19.000 -0.076 0.000 1.267 211 A HN 0.994 nan 8.150 nan 0.000 0.418 212 H N 3.832 122.805 119.070 -0.162 0.000 2.791 212 H HA 0.282 4.838 4.556 0.000 0.000 0.272 212 H C -2.271 172.995 175.328 -0.102 0.000 1.188 212 H CA -1.862 54.084 56.048 -0.170 0.000 1.436 212 H CB 1.624 31.272 29.762 -0.190 0.000 1.467 212 H HN 0.360 nan 8.280 nan 0.000 0.500 213 P HA -0.185 nan 4.420 nan 0.000 0.216 213 P C 1.389 178.504 177.300 -0.308 0.000 1.154 213 P CA 1.921 64.885 63.100 -0.226 0.000 0.865 213 P CB 0.201 31.797 31.700 -0.173 0.000 0.789 214 A N -0.280 122.210 122.820 -0.551 0.000 1.972 214 A HA -0.150 4.170 4.320 0.000 0.000 0.219 214 A C 2.093 179.524 177.584 -0.254 0.000 1.169 214 A CA 2.160 53.950 52.037 -0.412 0.000 0.635 214 A CB -1.234 17.505 19.000 -0.436 0.000 0.810 214 A HN 0.369 nan 8.150 nan 0.000 0.446 215 S N -2.333 113.211 115.700 -0.260 0.000 2.554 215 S HA 0.305 4.775 4.470 0.000 0.000 0.226 215 S C 0.473 175.071 174.600 -0.004 0.000 0.980 215 S CA 0.634 58.838 58.200 0.006 0.000 0.939 215 S CB -0.269 63.068 63.200 0.228 0.000 0.832 215 S HN 0.630 nan 8.310 nan 0.000 0.486 216 S N 1.304 116.967 115.700 -0.061 0.000 3.628 216 S HA -0.121 4.349 4.470 0.000 0.000 0.373 216 S C -0.147 174.445 174.600 -0.013 0.000 0.968 216 S CA 0.901 59.076 58.200 -0.041 0.000 1.215 216 S CB -1.955 61.226 63.200 -0.031 0.000 0.912 216 S HN 0.782 nan 8.310 nan 0.000 0.495 217 T N 2.406 116.960 114.554 0.000 0.000 2.792 217 T HA 0.557 4.907 4.350 0.000 0.000 0.280 217 T C -0.287 174.402 174.700 -0.017 0.000 0.990 217 T CA -0.688 61.418 62.100 0.009 0.000 0.960 217 T CB 1.503 70.400 68.868 0.047 0.000 0.939 217 T HN 0.057 nan 8.240 nan 0.000 0.439 218 K N 2.783 123.165 120.400 -0.030 0.000 2.443 218 K HA 0.698 5.018 4.320 0.000 0.000 0.252 218 K C -1.686 174.885 176.600 -0.049 0.000 0.933 218 K CA -0.745 55.514 56.287 -0.046 0.000 0.792 218 K CB 2.004 34.480 32.500 -0.040 0.000 1.185 218 K HN 0.446 nan 8.250 nan 0.000 0.425 219 V N 3.329 123.202 119.914 -0.068 0.000 2.733 219 V HA 0.383 4.503 4.120 0.000 0.000 0.306 219 V C -1.077 174.970 176.094 -0.078 0.000 1.084 219 V CA -1.004 61.255 62.300 -0.068 0.000 0.905 219 V CB 2.269 34.040 31.823 -0.086 0.000 1.010 219 V HN 0.650 nan 8.190 nan 0.000 0.424 220 D N 4.216 124.584 120.400 -0.054 0.000 2.344 220 D HA 0.424 5.064 4.640 0.000 0.000 0.239 220 D C -0.617 175.665 176.300 -0.029 0.000 1.064 220 D CA -0.597 53.373 54.000 -0.050 0.000 0.829 220 D CB 2.131 42.916 40.800 -0.024 0.000 1.129 220 D HN 0.235 nan 8.370 nan 0.000 0.506 221 K N 2.083 122.459 120.400 -0.040 0.000 2.449 221 K HA 0.226 4.546 4.320 0.000 0.000 0.257 221 K C 0.001 176.636 176.600 0.059 0.000 0.989 221 K CA -0.616 55.674 56.287 0.006 0.000 0.916 221 K CB 2.340 34.835 32.500 -0.009 0.000 1.136 221 K HN 0.287 nan 8.250 nan 0.000 0.439 222 K N 3.700 124.157 120.400 0.095 0.000 2.326 222 K HA 0.171 4.492 4.320 0.000 0.000 0.275 222 K C 0.239 176.960 176.600 0.203 0.000 1.018 222 K CA -0.413 55.967 56.287 0.154 0.000 0.962 222 K CB 0.540 33.121 32.500 0.135 0.000 0.953 222 K HN 0.297 nan 8.250 nan 0.000 0.475 227 P HA 0.093 nan 4.420 nan 0.000 0.267 227 P C 0.000 177.384 177.300 0.139 0.000 1.200 227 P CA 0.051 63.266 63.100 0.191 0.000 0.772 227 P CB 0.864 32.460 31.700 -0.172 0.000 0.855 228 R N 0.000 120.592 120.500 0.154 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.158 56.100 0.097 0.000 0.921 228 R CB 0.000 30.355 30.300 0.092 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535