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 1uv6_1_C DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.860 176.870 -0.017 0.000 1.165 1 L CA 0.000 54.855 54.840 0.024 0.000 0.813 1 L CB 0.000 42.065 42.059 0.009 0.000 0.961 2 D N 1.047 121.419 120.400 -0.046 0.000 2.437 2 D HA 0.351 4.991 4.640 -0.000 0.000 0.259 2 D C 0.830 177.055 176.300 -0.126 0.000 1.118 2 D CA -0.552 53.412 54.000 -0.060 0.000 1.017 2 D CB 1.033 41.810 40.800 -0.038 0.000 1.120 2 D HN 0.390 nan 8.370 nan 0.000 0.541 3 R N -0.394 120.039 120.500 -0.113 0.000 2.091 3 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 3 R C 2.105 178.324 176.300 -0.134 0.000 1.136 3 R CA 1.869 57.882 56.100 -0.144 0.000 0.959 3 R CB -0.583 29.663 30.300 -0.090 0.000 0.856 3 R HN 0.621 nan 8.270 nan 0.000 0.437 4 A N 1.163 123.930 122.820 -0.090 0.000 1.902 4 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 4 A C 1.559 179.112 177.584 -0.051 0.000 1.181 4 A CA 1.894 53.892 52.037 -0.065 0.000 0.623 4 A CB -0.394 18.568 19.000 -0.063 0.000 0.818 4 A HN 0.222 nan 8.150 nan 0.000 0.443 5 D N -0.115 120.241 120.400 -0.073 0.000 2.144 5 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 5 D C 1.850 178.120 176.300 -0.050 0.000 0.978 5 D CA 1.029 55.007 54.000 -0.036 0.000 0.833 5 D CB -0.317 40.451 40.800 -0.053 0.000 0.961 5 D HN 0.528 nan 8.370 nan 0.000 0.470 6 I N 0.412 120.857 120.570 -0.208 0.000 2.179 6 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 6 I C 2.319 178.299 176.117 -0.228 0.000 1.088 6 I CA 0.760 61.836 61.300 -0.374 0.000 1.357 6 I CB -0.083 37.416 38.000 -0.836 0.000 1.051 6 I HN -0.052 nan 8.210 nan 0.000 0.409 7 L N -0.933 120.196 121.223 -0.156 0.000 2.156 7 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 7 L C 2.573 179.445 176.870 0.002 0.000 1.095 7 L CA 1.046 55.839 54.840 -0.079 0.000 0.770 7 L CB -0.630 41.392 42.059 -0.060 0.000 0.914 7 L HN 0.230 nan 8.230 nan 0.000 0.439 8 Y N 1.335 121.584 120.300 -0.087 0.000 2.145 8 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 8 Y C 2.469 178.343 175.900 -0.042 0.000 1.145 8 Y CA 1.771 59.837 58.100 -0.056 0.000 1.148 8 Y CB -0.226 38.203 38.460 -0.052 0.000 0.981 8 Y HN 0.217 nan 8.280 nan 0.000 0.507 9 N N 0.584 119.267 118.700 -0.027 0.000 2.069 9 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 9 N C 2.025 177.472 175.510 -0.105 0.000 1.031 9 N CA 2.025 55.019 53.050 -0.093 0.000 0.852 9 N CB -0.597 37.893 38.487 0.004 0.000 1.018 9 N HN 0.455 nan 8.380 nan 0.000 0.423 10 I N 0.791 121.323 120.570 -0.064 0.000 2.179 10 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 10 I C 2.628 178.712 176.117 -0.055 0.000 1.088 10 I CA 0.979 62.262 61.300 -0.028 0.000 1.357 10 I CB -0.168 37.827 38.000 -0.008 0.000 1.051 10 I HN 0.114 nan 8.210 nan 0.000 0.409 11 R N 0.425 120.873 120.500 -0.087 0.000 2.096 11 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 11 R C 2.300 178.518 176.300 -0.135 0.000 1.127 11 R CA 1.318 57.364 56.100 -0.090 0.000 0.968 11 R CB 0.013 30.264 30.300 -0.081 0.000 0.861 11 R HN 0.339 nan 8.270 nan 0.000 0.440 12 Q N -0.784 118.867 119.800 -0.248 0.000 2.230 12 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 12 Q C 1.597 177.510 176.000 -0.144 0.000 0.963 12 Q CA 1.887 57.530 55.803 -0.266 0.000 0.866 12 Q CB 0.525 28.967 28.738 -0.494 0.000 0.931 12 Q HN 0.544 nan 8.270 nan 0.000 0.452 13 T N -4.745 109.748 114.554 -0.102 0.000 3.004 13 T HA 0.201 4.551 4.350 -0.000 0.000 0.266 13 T C 0.847 175.541 174.700 -0.010 0.000 0.986 13 T CA -0.115 61.957 62.100 -0.047 0.000 0.902 13 T CB 0.427 69.275 68.868 -0.032 0.000 1.118 13 T HN -0.039 nan 8.240 nan 0.000 0.522 14 S N 1.410 117.109 115.700 -0.002 0.000 2.592 14 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 14 S C -0.177 174.448 174.600 0.042 0.000 1.326 14 S CA -0.631 57.592 58.200 0.039 0.000 1.024 14 S CB 0.204 63.438 63.200 0.058 0.000 0.921 14 S HN 0.281 nan 8.310 nan 0.000 0.527 15 R N 3.537 124.080 120.500 0.072 0.000 2.443 15 R HA 0.263 4.603 4.340 -0.000 0.000 0.287 15 R C -2.199 174.180 176.300 0.132 0.000 1.425 15 R CA -1.921 54.222 56.100 0.072 0.000 1.300 15 R CB 1.057 31.386 30.300 0.048 0.000 1.129 15 R HN 0.524 nan 8.270 nan 0.000 0.577 16 P HA -0.093 nan 4.420 nan 0.000 0.223 16 P C 0.060 177.500 177.300 0.234 0.000 1.144 16 P CA 1.037 64.235 63.100 0.164 0.000 0.783 16 P CB 0.468 32.211 31.700 0.072 0.000 0.771 17 D N -1.073 119.442 120.400 0.193 0.000 2.349 17 D HA 0.076 4.716 4.640 -0.000 0.000 0.214 17 D C 0.150 176.585 176.300 0.226 0.000 1.063 17 D CA 0.205 54.330 54.000 0.208 0.000 0.847 17 D CB 0.639 41.507 40.800 0.115 0.000 0.933 17 D HN 0.061 nan 8.370 nan 0.000 0.513 18 V N 2.400 122.419 119.914 0.176 0.000 2.313 18 V HA 0.226 4.346 4.120 -0.000 0.000 0.278 18 V C 0.388 176.262 176.094 -0.367 0.000 1.017 18 V CA -1.044 61.237 62.300 -0.031 0.000 0.823 18 V CB 2.022 33.820 31.823 -0.042 0.000 1.010 18 V HN 0.046 nan 8.190 nan 0.000 0.443 19 I N 8.384 128.589 120.570 -0.608 0.000 2.742 19 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 19 I C -1.390 174.226 176.117 -0.835 0.000 1.186 19 I CA -1.034 59.494 61.300 -1.288 0.000 1.417 19 I CB 1.217 38.713 38.000 -0.840 0.000 1.377 19 I HN 0.477 nan 8.210 nan 0.000 0.556 20 P HA 0.066 nan 4.420 nan 0.000 0.226 20 P C -0.220 176.903 177.300 -0.296 0.000 1.783 20 P CA -0.199 62.672 63.100 -0.382 0.000 0.980 20 P CB -0.373 31.204 31.700 -0.205 0.000 1.967 21 T N 2.351 116.722 114.554 -0.306 0.000 2.916 21 T HA 0.093 4.443 4.350 -0.000 0.000 0.303 21 T C 0.283 174.902 174.700 -0.136 0.000 1.025 21 T CA 0.283 62.253 62.100 -0.216 0.000 1.142 21 T CB 0.141 68.873 68.868 -0.227 0.000 0.947 21 T HN 0.177 nan 8.240 nan 0.000 0.544 22 Q N 3.700 123.442 119.800 -0.096 0.000 2.325 22 Q HA 0.425 4.765 4.340 -0.000 0.000 0.262 22 Q C 0.801 176.768 176.000 -0.056 0.000 0.968 22 Q CA -0.403 55.361 55.803 -0.064 0.000 0.877 22 Q CB 1.720 30.433 28.738 -0.043 0.000 1.253 22 Q HN 0.714 nan 8.270 nan 0.000 0.448 23 R N 1.349 121.819 120.500 -0.050 0.000 3.614 23 R HA -0.277 4.063 4.340 -0.000 0.000 0.542 23 R C 0.127 176.398 176.300 -0.049 0.000 0.241 23 R CA 2.128 58.203 56.100 -0.042 0.000 1.684 23 R CB -0.766 29.515 30.300 -0.031 0.000 0.889 23 R HN 0.579 nan 8.270 nan 0.000 0.611 24 D N 1.202 121.578 120.400 -0.040 0.000 2.894 24 D HA 0.203 4.843 4.640 -0.000 0.000 0.273 24 D C -0.749 175.526 176.300 -0.041 0.000 1.328 24 D CA -0.012 53.962 54.000 -0.042 0.000 0.845 24 D CB 0.187 40.969 40.800 -0.030 0.000 1.072 24 D HN 0.141 nan 8.370 nan 0.000 0.484 25 R N 1.127 121.599 120.500 -0.046 0.000 2.404 25 R HA 0.418 4.758 4.340 -0.000 0.000 0.291 25 R C -2.184 174.078 176.300 -0.063 0.000 1.025 25 R CA -1.639 54.436 56.100 -0.041 0.000 0.991 25 R CB 0.843 31.125 30.300 -0.030 0.000 1.053 25 R HN 0.124 nan 8.270 nan 0.000 0.479 26 P HA -0.013 nan 4.420 nan 0.000 0.269 26 P C -0.310 176.964 177.300 -0.043 0.000 1.215 26 P CA -0.232 62.827 63.100 -0.068 0.000 0.780 26 P CB 0.537 32.213 31.700 -0.040 0.000 0.898 27 V N 2.000 121.880 119.914 -0.056 0.000 2.439 27 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 27 V C 1.064 177.212 176.094 0.090 0.000 1.040 27 V CA -0.198 62.104 62.300 0.003 0.000 1.002 27 V CB -0.099 31.689 31.823 -0.059 0.000 1.000 27 V HN 0.676 nan 8.190 nan 0.000 0.477 28 A N 6.271 129.160 122.820 0.117 0.000 2.457 28 A HA 0.515 4.835 4.320 -0.000 0.000 0.298 28 A C -0.186 177.530 177.584 0.219 0.000 1.288 28 A CA -0.186 51.933 52.037 0.137 0.000 0.956 28 A CB -0.092 18.971 19.000 0.104 0.000 1.135 28 A HN 0.649 nan 8.150 nan 0.000 0.535 29 V N 3.788 123.834 119.914 0.220 0.000 2.394 29 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 29 V C 0.560 176.783 176.094 0.216 0.000 1.031 29 V CA -0.157 62.310 62.300 0.279 0.000 0.881 29 V CB 1.440 33.404 31.823 0.234 0.000 0.982 29 V HN 0.979 nan 8.190 nan 0.000 0.451 30 S N 4.705 120.542 115.700 0.228 0.000 2.525 30 S HA 0.838 5.308 4.470 -0.000 0.000 0.290 30 S C -0.785 173.916 174.600 0.168 0.000 1.152 30 S CA -0.673 57.626 58.200 0.165 0.000 1.072 30 S CB 1.832 65.112 63.200 0.132 0.000 1.027 30 S HN 0.414 nan 8.310 nan 0.000 0.500 31 V N 1.974 121.964 119.914 0.128 0.000 2.709 31 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 31 V C -0.363 175.777 176.094 0.076 0.000 1.062 31 V CA -0.543 61.824 62.300 0.113 0.000 0.901 31 V CB 1.657 33.544 31.823 0.105 0.000 1.003 31 V HN 1.093 nan 8.190 nan 0.000 0.425 32 S N 5.408 121.147 115.700 0.064 0.000 2.649 32 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 32 S C -1.370 173.233 174.600 0.004 0.000 1.176 32 S CA -0.632 57.589 58.200 0.035 0.000 0.988 32 S CB 1.038 64.272 63.200 0.056 0.000 1.071 32 S HN 0.600 nan 8.310 nan 0.000 0.478 33 L N 4.778 125.945 121.223 -0.093 0.000 2.275 33 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 33 L C -0.001 176.703 176.870 -0.276 0.000 1.046 33 L CA -0.716 53.971 54.840 -0.254 0.000 0.805 33 L CB 1.164 42.835 42.059 -0.648 0.000 1.193 33 L HN 0.565 nan 8.230 nan 0.000 0.426 34 K N 4.427 124.717 120.400 -0.184 0.000 2.339 34 K HA 0.431 4.751 4.320 -0.000 0.000 0.264 34 K C -0.915 175.542 176.600 -0.237 0.000 0.986 34 K CA -0.527 55.687 56.287 -0.122 0.000 0.866 34 K CB 1.547 34.019 32.500 -0.046 0.000 1.103 34 K HN 0.203 nan 8.250 nan 0.000 0.441 35 F N 2.782 122.758 119.950 0.044 0.000 2.427 35 F HA 0.118 4.645 4.527 -0.000 0.000 0.352 35 F C 1.663 177.557 175.800 0.157 0.000 1.100 35 F CA -0.478 57.587 58.000 0.108 0.000 1.191 35 F CB 0.559 39.582 39.000 0.039 0.000 1.128 35 F HN 0.367 nan 8.300 nan 0.000 0.533 36 I N 1.057 121.778 120.570 0.250 0.000 3.445 36 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 36 I C 0.439 176.551 176.117 -0.009 0.000 1.198 36 I CA 0.689 62.010 61.300 0.036 0.000 1.417 36 I CB -0.555 37.343 38.000 -0.170 0.000 1.205 36 I HN 0.476 nan 8.210 nan 0.000 0.448 37 N N 0.129 118.935 118.700 0.176 0.000 2.598 37 N HA 0.467 5.207 4.740 -0.000 0.000 0.263 37 N C -1.534 174.137 175.510 0.269 0.000 1.254 37 N CA -0.337 52.734 53.050 0.036 0.000 0.863 37 N CB 2.991 41.462 38.487 -0.026 0.000 1.586 37 N HN -0.153 nan 8.380 nan 0.000 0.491 38 I N 3.011 123.722 120.570 0.234 0.000 2.448 38 I HA 0.287 4.457 4.170 -0.000 0.000 0.281 38 I C 0.965 177.159 176.117 0.130 0.000 1.027 38 I CA -0.272 61.070 61.300 0.070 0.000 1.111 38 I CB 1.742 39.646 38.000 -0.161 0.000 1.236 38 I HN 0.428 nan 8.210 nan 0.000 0.452 39 L N 4.122 125.399 121.223 0.090 0.000 2.357 39 L HA 0.329 4.669 4.340 -0.000 0.000 0.211 39 L C 0.512 177.480 176.870 0.164 0.000 1.075 39 L CA 0.559 55.481 54.840 0.138 0.000 0.830 39 L CB 0.342 42.457 42.059 0.093 0.000 0.996 39 L HN 0.565 nan 8.230 nan 0.000 0.467 40 E N -0.510 119.746 120.200 0.094 0.000 2.354 40 E HA 0.508 4.858 4.350 -0.000 0.000 0.283 40 E C -1.722 174.896 176.600 0.032 0.000 0.938 40 E CA -0.354 56.114 56.400 0.112 0.000 0.777 40 E CB 2.567 32.321 29.700 0.089 0.000 1.222 40 E HN -0.257 nan 8.360 nan 0.000 0.423 41 V N 3.740 123.708 119.914 0.090 0.000 2.841 41 V HA 0.563 4.683 4.120 -0.000 0.000 0.310 41 V C -1.099 175.068 176.094 0.121 0.000 1.090 41 V CA -0.901 61.435 62.300 0.061 0.000 0.930 41 V CB 2.235 34.054 31.823 -0.007 0.000 1.014 41 V HN 0.682 nan 8.190 nan 0.000 0.425 42 N N 2.323 121.079 118.700 0.094 0.000 2.549 42 N HA 0.254 4.994 4.740 -0.000 0.000 0.281 42 N C 0.425 175.978 175.510 0.072 0.000 1.084 42 N CA -0.337 52.763 53.050 0.083 0.000 0.862 42 N CB 2.270 40.796 38.487 0.065 0.000 1.333 42 N HN 0.854 nan 8.380 nan 0.000 0.523 43 E N 3.039 123.280 120.200 0.068 0.000 2.208 43 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 43 E C 1.154 177.777 176.600 0.037 0.000 0.988 43 E CA 0.772 57.201 56.400 0.048 0.000 0.828 43 E CB 0.291 30.015 29.700 0.040 0.000 0.763 43 E HN 0.679 nan 8.360 nan 0.000 0.478 44 I N 0.509 121.103 120.570 0.039 0.000 2.193 44 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 44 I C 2.531 178.668 176.117 0.032 0.000 1.084 44 I CA 1.635 62.954 61.300 0.032 0.000 1.365 44 I CB -0.162 37.856 38.000 0.031 0.000 1.064 44 I HN 0.220 nan 8.210 nan 0.000 0.410 45 T N -2.722 111.854 114.554 0.037 0.000 3.129 45 T HA 0.063 4.413 4.350 -0.000 0.000 0.251 45 T C 0.788 175.513 174.700 0.043 0.000 1.117 45 T CA -0.117 62.005 62.100 0.037 0.000 1.034 45 T CB -0.257 68.633 68.868 0.036 0.000 0.968 45 T HN 0.265 nan 8.240 nan 0.000 0.526 46 N N 2.178 120.906 118.700 0.047 0.000 2.714 46 N HA -0.128 4.612 4.740 -0.000 0.000 0.253 46 N C -0.983 174.568 175.510 0.069 0.000 1.024 46 N CA 0.877 53.960 53.050 0.055 0.000 0.726 46 N CB -1.129 37.386 38.487 0.048 0.000 0.908 46 N HN 0.770 nan 8.380 nan 0.000 0.542 47 E N -0.698 119.544 120.200 0.070 0.000 2.266 47 E HA 0.684 5.034 4.350 -0.000 0.000 0.268 47 E C -0.763 175.883 176.600 0.078 0.000 0.879 47 E CA -0.807 55.638 56.400 0.075 0.000 0.762 47 E CB 2.863 32.595 29.700 0.054 0.000 1.199 47 E HN -0.029 nan 8.360 nan 0.000 0.422 48 V N 1.865 121.836 119.914 0.095 0.000 2.841 48 V HA 0.326 4.446 4.120 -0.000 0.000 0.310 48 V C -1.588 174.568 176.094 0.103 0.000 1.090 48 V CA -0.613 61.726 62.300 0.066 0.000 0.930 48 V CB 2.347 34.194 31.823 0.040 0.000 1.014 48 V HN 0.672 nan 8.190 nan 0.000 0.425 49 D N 3.367 123.800 120.400 0.054 0.000 2.593 49 D HA 0.682 5.322 4.640 -0.000 0.000 0.251 49 D C -1.437 174.926 176.300 0.106 0.000 1.140 49 D CA -0.017 54.034 54.000 0.085 0.000 0.855 49 D CB 2.059 42.890 40.800 0.052 0.000 1.267 49 D HN 0.291 nan 8.370 nan 0.000 0.532 50 V N 3.258 123.305 119.914 0.220 0.000 2.932 50 V HA 0.429 4.549 4.120 -0.000 0.000 0.307 50 V C -0.633 175.692 176.094 0.384 0.000 1.147 50 V CA -0.762 61.724 62.300 0.310 0.000 0.951 50 V CB 2.468 34.539 31.823 0.412 0.000 1.031 50 V HN 0.405 nan 8.190 nan 0.000 0.426 51 V N 5.499 125.617 119.914 0.340 0.000 2.448 51 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 51 V C -0.768 175.505 176.094 0.298 0.000 1.025 51 V CA -0.501 61.918 62.300 0.198 0.000 0.859 51 V CB 1.250 33.130 31.823 0.095 0.000 0.988 51 V HN 0.781 nan 8.190 nan 0.000 0.431 52 F N 1.833 121.836 119.950 0.089 0.000 2.631 52 F HA 0.778 5.305 4.527 -0.000 0.000 0.308 52 F C -1.570 174.282 175.800 0.087 0.000 1.097 52 F CA -1.551 56.408 58.000 -0.067 0.000 0.952 52 F CB 1.161 39.959 39.000 -0.336 0.000 1.307 52 F HN 0.317 nan 8.300 nan 0.000 0.450 53 W N 2.513 123.779 121.300 -0.056 0.000 2.322 53 W HA 0.424 5.084 4.660 -0.000 0.000 0.307 53 W C -0.065 176.445 176.519 -0.015 0.000 1.220 53 W CA -0.835 56.430 57.345 -0.132 0.000 1.210 53 W CB 1.112 30.461 29.460 -0.185 0.000 1.223 53 W HN 0.721 nan 8.180 nan 0.000 0.511 54 Q N 2.866 122.763 119.800 0.160 0.000 2.655 54 Q HA 0.081 4.421 4.340 -0.000 0.000 0.228 54 Q C 0.086 176.112 176.000 0.043 0.000 1.186 54 Q CA -0.204 55.697 55.803 0.163 0.000 1.004 54 Q CB 0.348 29.203 28.738 0.194 0.000 1.242 54 Q HN 0.418 nan 8.270 nan 0.000 0.558 55 Q N 2.197 122.039 119.800 0.070 0.000 2.276 55 Q HA 0.073 4.413 4.340 -0.000 0.000 0.267 55 Q C -1.011 175.048 176.000 0.097 0.000 1.135 55 Q CA 0.547 56.381 55.803 0.052 0.000 0.910 55 Q CB 0.516 29.296 28.738 0.070 0.000 1.271 55 Q HN 0.433 nan 8.270 nan 0.000 0.417 56 T N 3.024 117.659 114.554 0.135 0.000 2.807 56 T HA 0.445 4.795 4.350 -0.000 0.000 0.279 56 T C -0.579 174.315 174.700 0.323 0.000 0.993 56 T CA -0.470 61.798 62.100 0.280 0.000 0.970 56 T CB 1.829 70.932 68.868 0.393 0.000 0.950 56 T HN 0.357 nan 8.240 nan 0.000 0.441 57 T N 3.264 118.035 114.554 0.362 0.000 2.912 57 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 57 T C -1.705 173.247 174.700 0.420 0.000 1.052 57 T CA -0.703 61.519 62.100 0.203 0.000 0.996 57 T CB 0.895 69.824 68.868 0.101 0.000 1.070 57 T HN 0.766 nan 8.240 nan 0.000 0.465 58 W N 0.985 122.362 121.300 0.129 0.000 2.926 58 W HA 0.751 5.411 4.660 -0.000 0.000 0.361 58 W C -1.633 174.961 176.519 0.124 0.000 1.195 58 W CA -0.848 56.585 57.345 0.147 0.000 1.177 58 W CB 0.515 30.120 29.460 0.242 0.000 1.453 58 W HN 0.488 nan 8.180 nan 0.000 0.571 59 S N 1.273 117.146 115.700 0.287 0.000 2.475 59 S HA 0.424 4.894 4.470 -0.000 0.000 0.298 59 S C -1.644 173.118 174.600 0.271 0.000 1.119 59 S CA -0.356 57.925 58.200 0.134 0.000 1.085 59 S CB 0.912 64.169 63.200 0.095 0.000 1.028 59 S HN 0.437 nan 8.310 nan 0.000 0.489 60 D N 2.179 122.673 120.400 0.155 0.000 2.358 60 D HA 0.229 4.869 4.640 -0.000 0.000 0.253 60 D C 0.778 177.124 176.300 0.077 0.000 1.288 60 D CA -0.419 53.681 54.000 0.168 0.000 0.950 60 D CB 0.637 41.614 40.800 0.295 0.000 1.197 60 D HN 0.450 nan 8.370 nan 0.000 0.550 61 R N 0.899 121.422 120.500 0.039 0.000 2.193 61 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 61 R C 1.693 178.011 176.300 0.031 0.000 1.110 61 R CA 1.764 57.873 56.100 0.015 0.000 0.988 61 R CB 0.123 30.423 30.300 -0.001 0.000 0.871 61 R HN 0.462 nan 8.270 nan 0.000 0.458 62 T N -2.151 112.430 114.554 0.046 0.000 3.072 62 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 62 T C 1.677 176.430 174.700 0.089 0.000 1.127 62 T CA 0.580 62.713 62.100 0.054 0.000 1.107 62 T CB -0.031 68.863 68.868 0.042 0.000 0.910 62 T HN 0.189 nan 8.240 nan 0.000 0.513 63 L N 0.566 121.857 121.223 0.113 0.000 2.509 63 L HA 0.431 4.771 4.340 -0.000 0.000 0.222 63 L C 1.742 178.768 176.870 0.261 0.000 1.123 63 L CA -0.311 54.636 54.840 0.177 0.000 0.856 63 L CB -0.546 41.621 42.059 0.179 0.000 0.985 63 L HN 0.295 nan 8.230 nan 0.000 0.456 64 A N 0.654 123.554 122.820 0.134 0.000 2.425 64 A HA 0.260 4.580 4.320 -0.000 0.000 0.242 64 A C -0.810 176.896 177.584 0.204 0.000 1.077 64 A CA -0.028 52.031 52.037 0.037 0.000 0.781 64 A CB -0.088 18.874 19.000 -0.063 0.000 1.020 64 A HN 0.400 nan 8.150 nan 0.000 0.494 65 W N 0.583 121.886 121.300 0.004 0.000 3.083 65 W HA 0.550 5.210 4.660 -0.000 0.000 0.333 65 W C -0.768 175.756 176.519 0.008 0.000 1.217 65 W CA -1.108 56.242 57.345 0.009 0.000 1.170 65 W CB 0.681 30.149 29.460 0.013 0.000 1.437 65 W HN 0.694 nan 8.180 nan 0.000 0.557 66 N N 1.311 120.123 118.700 0.188 0.000 2.438 66 N HA 0.146 4.886 4.740 -0.000 0.000 0.267 66 N C 0.711 176.330 175.510 0.180 0.000 1.222 66 N CA 0.386 53.494 53.050 0.098 0.000 0.930 66 N CB 0.743 39.296 38.487 0.111 0.000 1.083 66 N HN 0.571 nan 8.380 nan 0.000 0.476 67 S N 1.548 117.259 115.700 0.017 0.000 2.602 67 S HA 0.027 4.497 4.470 -0.000 0.000 0.246 67 S C 1.465 176.111 174.600 0.077 0.000 1.009 67 S CA -0.451 57.801 58.200 0.087 0.000 1.052 67 S CB 0.310 63.471 63.200 -0.066 0.000 0.778 67 S HN 0.514 nan 8.310 nan 0.000 0.455 68 S N 1.570 117.329 115.700 0.097 0.000 2.343 68 S HA -0.126 4.344 4.470 -0.000 0.000 0.219 68 S C 0.813 175.494 174.600 0.135 0.000 1.033 68 S CA 1.075 59.334 58.200 0.098 0.000 1.014 68 S CB -0.337 62.925 63.200 0.102 0.000 0.915 68 S HN 0.820 nan 8.310 nan 0.000 0.435 69 H N 0.599 119.710 119.070 0.067 0.000 2.355 69 H HA 0.582 5.138 4.556 -0.000 0.000 0.232 69 H C -1.148 174.225 175.328 0.074 0.000 1.422 69 H CA -0.154 55.929 56.048 0.058 0.000 1.261 69 H CB 0.323 30.108 29.762 0.039 0.000 1.595 69 H HN 0.219 nan 8.280 nan 0.000 0.529 70 S N 0.909 116.641 115.700 0.053 0.000 2.596 70 S HA 0.396 4.866 4.470 -0.000 0.000 0.270 70 S C -2.864 171.813 174.600 0.130 0.000 1.155 70 S CA -1.449 56.822 58.200 0.118 0.000 0.827 70 S CB 2.034 65.388 63.200 0.256 0.000 1.130 70 S HN 0.205 nan 8.310 nan 0.000 0.467 71 P HA 0.200 nan 4.420 nan 0.000 0.269 71 P C -0.099 177.394 177.300 0.321 0.000 1.209 71 P CA 0.095 63.289 63.100 0.156 0.000 0.776 71 P CB 0.591 32.347 31.700 0.093 0.000 0.876 72 D N 0.825 121.340 120.400 0.191 0.000 2.277 72 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 72 D C 0.189 176.621 176.300 0.219 0.000 0.962 72 D CA 1.363 55.447 54.000 0.140 0.000 0.865 72 D CB 0.487 41.308 40.800 0.036 0.000 0.939 72 D HN 0.412 nan 8.370 nan 0.000 0.510 73 Q N -0.738 119.235 119.800 0.289 0.000 2.418 73 Q HA 0.527 4.867 4.340 -0.000 0.000 0.282 73 Q C -1.377 174.764 176.000 0.234 0.000 1.044 73 Q CA -1.087 54.890 55.803 0.291 0.000 0.813 73 Q CB 3.204 32.016 28.738 0.122 0.000 1.428 73 Q HN -0.017 nan 8.270 nan 0.000 0.402 74 V N -2.273 117.764 119.914 0.206 0.000 3.078 74 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 74 V C -0.682 175.437 176.094 0.042 0.000 1.138 74 V CA -0.766 61.565 62.300 0.051 0.000 1.007 74 V CB 2.155 33.930 31.823 -0.079 0.000 1.045 74 V HN 0.678 nan 8.190 nan 0.000 0.432 75 S N 1.452 117.156 115.700 0.007 0.000 2.480 75 S HA 0.805 5.275 4.470 -0.000 0.000 0.286 75 S C -0.433 174.163 174.600 -0.007 0.000 1.180 75 S CA -0.453 57.749 58.200 0.003 0.000 1.075 75 S CB 1.257 64.455 63.200 -0.004 0.000 0.996 75 S HN 0.837 nan 8.310 nan 0.000 0.487 76 V N 5.385 125.297 119.914 -0.004 0.000 2.638 76 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 76 V C -2.543 173.538 176.094 -0.021 0.000 1.052 76 V CA -2.328 59.965 62.300 -0.011 0.000 0.885 76 V CB 1.871 33.696 31.823 0.003 0.000 0.999 76 V HN 0.587 nan 8.190 nan 0.000 0.424 77 P HA 0.201 nan 4.420 nan 0.000 0.268 77 P C 1.112 178.372 177.300 -0.068 0.000 1.204 77 P CA -0.035 63.040 63.100 -0.042 0.000 0.768 77 P CB 0.482 32.163 31.700 -0.031 0.000 0.842 78 I N 0.907 121.399 120.570 -0.129 0.000 2.614 78 I HA -0.184 3.986 4.170 -0.000 0.000 0.258 78 I C 1.750 177.796 176.117 -0.117 0.000 1.189 78 I CA 1.610 62.797 61.300 -0.189 0.000 1.462 78 I CB -0.885 36.862 38.000 -0.422 0.000 1.092 78 I HN 0.244 nan 8.210 nan 0.000 0.442 79 S N 0.737 116.386 115.700 -0.085 0.000 2.440 79 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 79 S C 1.773 176.358 174.600 -0.025 0.000 1.010 79 S CA 1.406 59.574 58.200 -0.053 0.000 0.972 79 S CB -0.731 62.444 63.200 -0.042 0.000 0.774 79 S HN 0.552 nan 8.310 nan 0.000 0.501 80 S N 0.868 116.558 115.700 -0.017 0.000 2.575 80 S HA 0.462 4.932 4.470 -0.000 0.000 0.215 80 S C 0.142 174.768 174.600 0.044 0.000 0.966 80 S CA -0.298 57.906 58.200 0.007 0.000 0.911 80 S CB -0.217 62.982 63.200 -0.002 0.000 0.780 80 S HN 0.443 nan 8.310 nan 0.000 0.514 81 L N -0.296 120.961 121.223 0.056 0.000 2.333 81 L HA 0.560 4.900 4.340 -0.000 0.000 0.263 81 L C -0.768 176.205 176.870 0.173 0.000 1.014 81 L CA -1.051 53.877 54.840 0.148 0.000 0.820 81 L CB 1.264 43.431 42.059 0.180 0.000 1.352 81 L HN 0.286 nan 8.230 nan 0.000 0.421 82 W N 2.447 123.806 121.300 0.099 0.000 2.266 82 W HA 0.527 5.187 4.660 -0.000 0.000 0.317 82 W C -1.171 175.366 176.519 0.030 0.000 1.310 82 W CA -0.096 57.277 57.345 0.047 0.000 1.207 82 W CB 0.817 30.302 29.460 0.042 0.000 1.199 82 W HN 0.085 nan 8.180 nan 0.000 0.544 83 V N 9.085 128.368 119.914 -1.051 0.000 2.656 83 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 83 V C -1.700 173.249 176.094 -1.908 0.000 1.051 83 V CA -2.154 59.406 62.300 -1.232 0.000 0.893 83 V CB 1.900 33.374 31.823 -0.582 0.000 0.999 83 V HN 0.486 nan 8.190 nan 0.000 0.426 84 P HA 0.099 nan 4.420 nan 0.000 0.268 84 P C -0.542 176.419 177.300 -0.564 0.000 1.205 84 P CA -0.050 62.367 63.100 -1.138 0.000 0.771 84 P CB 0.519 31.834 31.700 -0.642 0.000 0.858 85 D N 3.454 123.658 120.400 -0.326 0.000 2.934 85 D HA 0.065 4.705 4.640 -0.000 0.000 0.237 85 D C 0.176 176.442 176.300 -0.058 0.000 1.158 85 D CA -0.124 53.764 54.000 -0.186 0.000 0.971 85 D CB -0.689 40.019 40.800 -0.154 0.000 1.123 85 D HN 0.268 nan 8.370 nan 0.000 0.467 86 L N 0.442 121.634 121.223 -0.052 0.000 2.426 86 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 86 L C 0.629 177.520 176.870 0.034 0.000 1.169 86 L CA -0.336 54.532 54.840 0.046 0.000 0.836 86 L CB 0.833 42.930 42.059 0.063 0.000 1.112 86 L HN 0.293 nan 8.230 nan 0.000 0.465 87 A N 2.402 125.270 122.820 0.080 0.000 2.498 87 A HA 0.806 5.126 4.320 -0.000 0.000 0.298 87 A C -0.707 176.956 177.584 0.131 0.000 1.075 87 A CA -0.571 51.459 52.037 -0.011 0.000 0.714 87 A CB 1.671 20.511 19.000 -0.266 0.000 1.299 87 A HN 0.727 nan 8.150 nan 0.000 0.407 88 A N 0.784 123.687 122.820 0.138 0.000 2.279 88 A HA 0.550 4.870 4.320 -0.000 0.000 0.306 88 A C 0.063 177.802 177.584 0.258 0.000 1.300 88 A CA -0.336 51.873 52.037 0.287 0.000 0.925 88 A CB -0.421 18.841 19.000 0.437 0.000 1.152 88 A HN 0.811 nan 8.150 nan 0.000 0.544 89 Y N 2.128 122.527 120.300 0.165 0.000 2.274 89 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 89 Y C 2.126 178.107 175.900 0.135 0.000 1.145 89 Y CA 2.106 60.308 58.100 0.169 0.000 1.203 89 Y CB -0.045 38.536 38.460 0.202 0.000 0.984 89 Y HN 0.823 nan 8.280 nan 0.000 0.533 90 N N 0.144 119.051 118.700 0.346 0.000 2.268 90 N HA 0.185 4.925 4.740 -0.000 0.000 0.204 90 N C 0.143 175.821 175.510 0.280 0.000 1.124 90 N CA 0.418 53.632 53.050 0.273 0.000 0.838 90 N CB -0.287 38.343 38.487 0.238 0.000 0.994 90 N HN 0.071 nan 8.380 nan 0.000 0.489 91 A N 1.135 124.082 122.820 0.211 0.000 2.407 91 A HA 0.451 4.771 4.320 -0.000 0.000 0.248 91 A C 1.077 178.598 177.584 -0.106 0.000 1.082 91 A CA -0.559 51.429 52.037 -0.081 0.000 0.785 91 A CB -0.016 18.856 19.000 -0.213 0.000 1.020 91 A HN 0.480 nan 8.150 nan 0.000 0.489 92 I N -0.528 119.938 120.570 -0.174 0.000 4.147 92 I HA 0.320 4.490 4.170 -0.000 0.000 0.329 92 I C 0.270 176.308 176.117 -0.132 0.000 1.424 92 I CA 0.230 61.465 61.300 -0.108 0.000 1.127 92 I CB 0.009 37.977 38.000 -0.052 0.000 1.128 92 I HN 0.455 nan 8.210 nan 0.000 0.417 93 S N 0.906 116.492 115.700 -0.190 0.000 2.579 93 S HA 0.530 5.000 4.470 -0.000 0.000 0.272 93 S C -0.632 173.864 174.600 -0.173 0.000 1.141 93 S CA -0.924 57.181 58.200 -0.159 0.000 0.843 93 S CB 1.817 64.931 63.200 -0.143 0.000 1.122 93 S HN 0.349 nan 8.310 nan 0.000 0.468 94 K N 0.573 120.891 120.400 -0.137 0.000 2.295 94 K HA 0.407 4.727 4.320 -0.000 0.000 0.270 94 K C -2.621 173.910 176.600 -0.116 0.000 1.011 94 K CA -1.465 54.743 56.287 -0.131 0.000 0.953 94 K CB -0.595 31.836 32.500 -0.115 0.000 0.956 94 K HN 0.375 nan 8.250 nan 0.000 0.477 95 P HA -0.026 nan 4.420 nan 0.000 0.265 95 P C -0.929 176.324 177.300 -0.078 0.000 1.222 95 P CA 0.264 63.319 63.100 -0.075 0.000 0.767 95 P CB 0.463 32.142 31.700 -0.036 0.000 0.801 96 E N 3.127 123.276 120.200 -0.084 0.000 2.070 96 E HA 0.182 4.532 4.350 -0.000 0.000 0.282 96 E C -0.550 175.999 176.600 -0.084 0.000 1.104 96 E CA -0.590 55.767 56.400 -0.073 0.000 0.876 96 E CB 0.454 30.116 29.700 -0.063 0.000 1.055 96 E HN 0.181 nan 8.360 nan 0.000 0.401 97 V N 7.177 127.051 119.914 -0.067 0.000 2.427 97 V HA 0.009 4.129 4.120 -0.000 0.000 0.268 97 V C 1.259 177.318 176.094 -0.057 0.000 1.046 97 V CA 0.123 62.382 62.300 -0.068 0.000 0.970 97 V CB 0.893 32.700 31.823 -0.027 0.000 1.001 97 V HN 0.768 nan 8.190 nan 0.000 0.476 98 L N 3.762 124.943 121.223 -0.070 0.000 2.375 98 L HA 0.110 4.450 4.340 -0.000 0.000 0.215 98 L C 1.219 178.061 176.870 -0.047 0.000 1.108 98 L CA 0.467 55.278 54.840 -0.048 0.000 0.830 98 L CB -0.204 41.834 42.059 -0.036 0.000 0.959 98 L HN 0.809 nan 8.230 nan 0.000 0.457 99 T N -3.094 111.421 114.554 -0.066 0.000 2.950 99 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 99 T C -2.567 172.110 174.700 -0.037 0.000 1.035 99 T CA -2.114 59.942 62.100 -0.073 0.000 1.028 99 T CB 1.284 70.065 68.868 -0.145 0.000 1.109 99 T HN -0.261 nan 8.240 nan 0.000 0.514 100 P HA 0.122 nan 4.420 nan 0.000 0.266 100 P C -0.391 176.936 177.300 0.045 0.000 1.195 100 P CA -0.131 62.968 63.100 -0.003 0.000 0.768 100 P CB 0.197 31.888 31.700 -0.014 0.000 0.838 101 Q N 2.341 122.174 119.800 0.054 0.000 3.150 101 Q HA 0.289 4.629 4.340 -0.000 0.000 0.297 101 Q C -0.522 175.504 176.000 0.043 0.000 1.382 101 Q CA -0.026 55.841 55.803 0.106 0.000 1.059 101 Q CB -0.096 28.673 28.738 0.052 0.000 1.559 101 Q HN 0.428 nan 8.270 nan 0.000 0.548 102 L N 0.576 121.859 121.223 0.100 0.000 2.386 102 L HA 0.784 5.124 4.340 -0.000 0.000 0.271 102 L C -0.480 176.457 176.870 0.113 0.000 0.993 102 L CA -0.922 53.943 54.840 0.042 0.000 0.819 102 L CB 1.891 43.963 42.059 0.022 0.000 1.294 102 L HN 0.301 nan 8.230 nan 0.000 0.414 103 A N 2.353 125.196 122.820 0.039 0.000 2.330 103 A HA 0.842 5.162 4.320 -0.000 0.000 0.329 103 A C -0.842 176.758 177.584 0.026 0.000 1.135 103 A CA -0.615 51.469 52.037 0.078 0.000 0.817 103 A CB 1.574 20.570 19.000 -0.007 0.000 1.269 103 A HN 0.653 nan 8.150 nan 0.000 0.469 104 R N 0.452 120.958 120.500 0.010 0.000 2.255 104 R HA 0.571 4.911 4.340 -0.000 0.000 0.326 104 R C -1.513 174.776 176.300 -0.018 0.000 0.986 104 R CA -0.129 55.970 56.100 -0.000 0.000 0.847 104 R CB 0.928 31.220 30.300 -0.012 0.000 1.111 104 R HN 0.430 nan 8.270 nan 0.000 0.452 105 V N 5.516 125.457 119.914 0.044 0.000 2.448 105 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 105 V C -0.265 175.923 176.094 0.157 0.000 1.025 105 V CA -0.859 61.487 62.300 0.077 0.000 0.859 105 V CB 1.858 33.781 31.823 0.167 0.000 0.988 105 V HN 0.505 nan 8.190 nan 0.000 0.431 106 V N 3.795 123.706 119.914 -0.004 0.000 2.743 106 V HA 0.235 4.355 4.120 -0.000 0.000 0.301 106 V C 1.550 177.339 176.094 -0.508 0.000 1.057 106 V CA 0.418 62.641 62.300 -0.129 0.000 1.006 106 V CB 1.803 33.541 31.823 -0.141 0.000 1.024 106 V HN 1.062 nan 8.190 nan 0.000 0.473 107 S N 1.550 116.708 115.700 -0.903 0.000 2.419 107 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 107 S C 1.199 175.239 174.600 -0.934 0.000 1.019 107 S CA 1.510 58.645 58.200 -1.774 0.000 0.982 107 S CB -0.518 61.838 63.200 -1.407 0.000 0.789 107 S HN 0.977 nan 8.310 nan 0.000 0.490 108 D N 0.220 120.318 120.400 -0.503 0.000 2.349 108 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 108 D C 1.438 177.617 176.300 -0.202 0.000 1.029 108 D CA 0.683 54.509 54.000 -0.289 0.000 0.879 108 D CB -0.615 40.068 40.800 -0.194 0.000 0.906 108 D HN 0.643 nan 8.370 nan 0.000 0.528 109 G N -0.136 108.536 108.800 -0.213 0.000 2.195 109 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.224 109 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.224 109 G C 0.009 174.847 174.900 -0.103 0.000 0.990 109 G CA -0.028 45.013 45.100 -0.099 0.000 0.639 109 G HN 0.476 nan 8.290 nan 0.000 0.514 110 E N 0.375 120.491 120.200 -0.140 0.000 2.442 110 E HA 0.366 4.716 4.350 -0.000 0.000 0.262 110 E C -0.197 176.250 176.600 -0.254 0.000 1.004 110 E CA 0.236 56.530 56.400 -0.176 0.000 0.928 110 E CB 0.739 30.357 29.700 -0.137 0.000 0.937 110 E HN 0.203 nan 8.360 nan 0.000 0.446 111 V N 5.678 125.302 119.914 -0.483 0.000 2.531 111 V HA 0.240 4.360 4.120 -0.000 0.000 0.301 111 V C -0.648 175.066 176.094 -0.633 0.000 1.034 111 V CA -0.920 61.004 62.300 -0.626 0.000 0.865 111 V CB 1.502 32.683 31.823 -1.070 0.000 0.995 111 V HN 0.481 nan 8.190 nan 0.000 0.424 112 L N 5.287 126.320 121.223 -0.315 0.000 2.280 112 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 112 L C -0.811 176.046 176.870 -0.021 0.000 1.023 112 L CA -0.462 54.283 54.840 -0.158 0.000 0.819 112 L CB 0.749 42.758 42.059 -0.084 0.000 1.212 112 L HN 0.701 nan 8.230 nan 0.000 0.420 113 Y N 4.727 124.976 120.300 -0.086 0.000 2.341 113 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 113 Y C -0.373 175.536 175.900 0.015 0.000 0.965 113 Y CA -1.285 56.822 58.100 0.012 0.000 1.108 113 Y CB 1.917 40.480 38.460 0.172 0.000 1.180 113 Y HN 0.628 nan 8.280 nan 0.000 0.458 114 M N 10.371 129.751 119.600 -0.366 0.000 2.353 114 M HA 0.357 4.837 4.480 -0.000 0.000 0.218 114 M C -2.951 173.010 176.300 -0.566 0.000 1.044 114 M CA -1.715 53.340 55.300 -0.408 0.000 0.615 114 M CB 0.748 33.171 32.600 -0.295 0.000 1.531 114 M HN 0.382 nan 8.290 nan 0.000 0.378 115 P HA 0.150 nan 4.420 nan 0.000 0.275 115 P C -0.689 176.401 177.300 -0.349 0.000 1.228 115 P CA -0.086 62.695 63.100 -0.531 0.000 0.786 115 P CB 1.385 32.752 31.700 -0.554 0.000 0.927 116 S N 2.059 117.594 115.700 -0.276 0.000 2.475 116 S HA 0.477 4.947 4.470 -0.000 0.000 0.281 116 S C -0.164 174.318 174.600 -0.197 0.000 1.198 116 S CA -0.638 57.503 58.200 -0.097 0.000 1.063 116 S CB -0.603 62.614 63.200 0.028 0.000 0.972 116 S HN 0.250 nan 8.310 nan 0.000 0.486 117 I N 4.508 124.843 120.570 -0.392 0.000 2.498 117 I HA 0.452 4.621 4.170 -0.000 0.000 0.290 117 I C 0.048 175.878 176.117 -0.479 0.000 1.032 117 I CA -0.769 60.236 61.300 -0.491 0.000 1.073 117 I CB 2.011 39.590 38.000 -0.701 0.000 1.251 117 I HN 0.511 nan 8.210 nan 0.000 0.426 118 R N 5.756 126.129 120.500 -0.213 0.000 2.346 118 R HA 0.559 4.899 4.340 -0.000 0.000 0.311 118 R C -1.012 175.258 176.300 -0.049 0.000 0.983 118 R CA -0.239 55.813 56.100 -0.079 0.000 0.880 118 R CB 1.324 31.604 30.300 -0.033 0.000 1.100 118 R HN 0.719 nan 8.270 nan 0.000 0.453 119 Q N 3.019 122.849 119.800 0.050 0.000 2.426 119 Q HA 0.313 4.653 4.340 -0.000 0.000 0.278 119 Q C -1.434 174.445 176.000 -0.202 0.000 1.007 119 Q CA -0.868 54.877 55.803 -0.097 0.000 0.850 119 Q CB 1.831 30.512 28.738 -0.096 0.000 1.427 119 Q HN 0.611 nan 8.270 nan 0.000 0.391 120 R N 1.852 122.128 120.500 -0.373 0.000 2.474 120 R HA 0.626 4.966 4.340 -0.000 0.000 0.295 120 R C -1.010 174.956 176.300 -0.557 0.000 0.980 120 R CA -0.281 55.655 56.100 -0.273 0.000 0.934 120 R CB 1.032 31.260 30.300 -0.120 0.000 1.101 120 R HN 0.349 nan 8.270 nan 0.000 0.469 121 F N -0.635 119.340 119.950 0.041 0.000 2.588 121 F HA 0.283 4.810 4.527 -0.000 0.000 0.314 121 F C 0.337 176.155 175.800 0.029 0.000 1.069 121 F CA -0.945 57.077 58.000 0.037 0.000 0.931 121 F CB 2.211 41.231 39.000 0.034 0.000 1.260 121 F HN 0.309 nan 8.300 nan 0.000 0.465 122 S N 2.242 118.078 115.700 0.227 0.000 2.420 122 S HA 0.744 5.214 4.470 -0.000 0.000 0.313 122 S C -0.670 174.016 174.600 0.144 0.000 1.079 122 S CA -0.309 57.978 58.200 0.144 0.000 1.104 122 S CB -0.302 62.961 63.200 0.104 0.000 0.969 122 S HN 0.888 nan 8.310 nan 0.000 0.471 123 c N 2.428 121.095 118.600 0.113 0.000 3.314 123 c HA 0.599 5.169 4.570 -0.000 0.000 0.344 123 c C -0.737 173.392 174.090 0.064 0.000 1.461 123 c CA -1.001 55.376 56.329 0.080 0.000 1.249 123 c CB 0.500 43.047 42.510 0.061 0.000 1.632 123 c HN 0.635 nan 8.230 nan 0.000 0.452 124 D N 0.753 121.179 120.400 0.043 0.000 2.342 124 D HA 0.332 4.972 4.640 -0.000 0.000 0.260 124 D C 0.845 177.160 176.300 0.025 0.000 1.278 124 D CA 0.245 54.260 54.000 0.025 0.000 0.910 124 D CB 0.986 41.788 40.800 0.004 0.000 1.079 124 D HN 0.463 nan 8.370 nan 0.000 0.496 125 V N 2.655 122.584 119.914 0.026 0.000 3.660 125 V HA -0.024 4.096 4.120 -0.000 0.000 0.276 125 V C 1.100 177.162 176.094 -0.054 0.000 1.317 125 V CA 0.286 62.593 62.300 0.011 0.000 1.097 125 V CB -0.506 31.357 31.823 0.066 0.000 0.863 125 V HN 0.643 nan 8.190 nan 0.000 0.438 126 S N 1.491 117.168 115.700 -0.038 0.000 2.558 126 S HA 0.307 4.777 4.470 -0.000 0.000 0.291 126 S C 1.349 175.896 174.600 -0.088 0.000 1.306 126 S CA 0.554 58.727 58.200 -0.046 0.000 1.056 126 S CB 0.477 63.659 63.200 -0.029 0.000 0.836 126 S HN 1.518 nan 8.310 nan 0.000 0.504 127 G N 1.354 110.108 108.800 -0.077 0.000 2.153 127 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 127 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 127 G C 0.551 175.365 174.900 -0.143 0.000 0.994 127 G CA 0.233 45.277 45.100 -0.094 0.000 0.698 127 G HN 1.500 nan 8.290 nan 0.000 0.521 128 V N -0.214 119.603 119.914 -0.162 0.000 2.594 128 V HA -0.028 4.092 4.120 -0.000 0.000 0.253 128 V C 1.974 178.021 176.094 -0.078 0.000 1.069 128 V CA 2.930 65.098 62.300 -0.221 0.000 1.082 128 V CB -0.067 31.667 31.823 -0.149 0.000 0.680 128 V HN 0.420 nan 8.190 nan 0.000 0.469 129 D N -0.508 119.872 120.400 -0.034 0.000 2.325 129 D HA 0.123 4.763 4.640 -0.000 0.000 0.225 129 D C 0.525 176.809 176.300 -0.027 0.000 1.096 129 D CA 0.196 54.191 54.000 -0.009 0.000 0.844 129 D CB 0.151 40.954 40.800 0.005 0.000 0.925 129 D HN 0.485 nan 8.370 nan 0.000 0.513 130 T N -0.848 113.676 114.554 -0.050 0.000 2.936 130 T HA 0.176 4.526 4.350 -0.000 0.000 0.282 130 T C 1.246 175.917 174.700 -0.049 0.000 1.003 130 T CA -0.658 61.414 62.100 -0.047 0.000 1.005 130 T CB 1.662 70.497 68.868 -0.055 0.000 1.097 130 T HN -0.101 nan 8.240 nan 0.000 0.532 131 E N 0.794 120.971 120.200 -0.039 0.000 2.058 131 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 131 E C 2.258 178.830 176.600 -0.047 0.000 0.997 131 E CA 1.309 57.688 56.400 -0.036 0.000 0.801 131 E CB -0.184 29.500 29.700 -0.028 0.000 0.746 131 E HN 0.404 nan 8.360 nan 0.000 0.450 132 S N -0.516 115.151 115.700 -0.053 0.000 2.399 132 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 132 S C 0.968 175.513 174.600 -0.092 0.000 1.022 132 S CA 0.690 58.853 58.200 -0.062 0.000 0.983 132 S CB -0.511 62.654 63.200 -0.058 0.000 0.803 132 S HN 0.554 nan 8.310 nan 0.000 0.480 133 G N 0.527 109.257 108.800 -0.118 0.000 2.795 133 G HA2 0.129 4.088 3.960 -0.000 0.000 0.664 133 G HA3 0.129 4.088 3.960 -0.000 0.000 0.664 133 G C -0.306 174.440 174.900 -0.258 0.000 1.381 133 G CA -0.731 44.249 45.100 -0.200 0.000 0.853 133 G HN 0.802 nan 8.290 nan 0.000 0.545 134 A N -0.454 122.086 122.820 -0.466 0.000 2.302 134 A HA 0.828 5.148 4.320 -0.000 0.000 0.285 134 A C 0.607 177.997 177.584 -0.324 0.000 1.105 134 A CA 0.761 52.534 52.037 -0.439 0.000 0.816 134 A CB 0.889 19.507 19.000 -0.636 0.000 1.067 134 A HN 1.614 nan 8.150 nan 0.000 0.489 135 T N 1.455 115.923 114.554 -0.143 0.000 2.912 135 T HA 0.327 4.677 4.350 -0.000 0.000 0.326 135 T C -0.724 173.979 174.700 0.004 0.000 1.080 135 T CA -0.176 61.894 62.100 -0.050 0.000 1.000 135 T CB 0.277 69.115 68.868 -0.051 0.000 1.008 135 T HN 0.771 nan 8.240 nan 0.000 0.473 136 c N 5.712 124.354 118.600 0.071 0.000 2.265 136 c HA 0.583 5.153 4.570 -0.000 0.000 0.332 136 c C 0.277 174.336 174.090 -0.053 0.000 1.248 136 c CA -0.808 55.547 56.329 0.042 0.000 1.727 136 c CB -0.953 41.615 42.510 0.098 0.000 2.348 136 c HN 0.839 nan 8.230 nan 0.000 0.519 137 R N 5.365 125.837 120.500 -0.047 0.000 2.255 137 R HA 0.614 4.954 4.340 -0.000 0.000 0.326 137 R C -0.828 175.413 176.300 -0.098 0.000 0.986 137 R CA -0.154 55.908 56.100 -0.064 0.000 0.847 137 R CB 1.053 31.334 30.300 -0.031 0.000 1.111 137 R HN 0.717 nan 8.270 nan 0.000 0.452 138 I N 2.928 123.401 120.570 -0.162 0.000 2.339 138 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 138 I C -0.060 175.995 176.117 -0.103 0.000 0.994 138 I CA -0.489 60.668 61.300 -0.239 0.000 1.191 138 I CB 1.489 39.162 38.000 -0.544 0.000 1.343 138 I HN 0.342 nan 8.210 nan 0.000 0.458 139 K N 7.980 128.380 120.400 0.000 0.000 2.265 139 K HA 0.645 4.965 4.320 -0.000 0.000 0.267 139 K C -1.327 175.376 176.600 0.172 0.000 0.994 139 K CA -0.439 55.872 56.287 0.040 0.000 0.860 139 K CB 1.114 33.611 32.500 -0.006 0.000 1.099 139 K HN 0.573 nan 8.250 nan 0.000 0.448 140 I N 3.193 123.854 120.570 0.152 0.000 2.498 140 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 140 I C 0.066 176.344 176.117 0.269 0.000 1.032 140 I CA -0.633 60.810 61.300 0.238 0.000 1.073 140 I CB 2.234 40.321 38.000 0.144 0.000 1.251 140 I HN 0.844 nan 8.210 nan 0.000 0.426 141 G N 2.667 111.717 108.800 0.417 0.000 2.645 141 G HA2 0.377 4.337 3.960 -0.000 0.000 0.292 141 G HA3 0.377 4.337 3.960 -0.000 0.000 0.292 141 G C -1.455 173.668 174.900 0.371 0.000 1.415 141 G CA -0.535 44.800 45.100 0.392 0.000 0.785 141 G HN 0.448 nan 8.290 nan 0.000 0.483 142 S N -0.474 115.419 115.700 0.320 0.000 2.549 142 S HA 0.098 4.568 4.470 -0.000 0.000 0.283 142 S C 0.907 175.681 174.600 0.291 0.000 1.320 142 S CA -0.239 58.116 58.200 0.258 0.000 1.058 142 S CB 0.260 63.608 63.200 0.246 0.000 0.882 142 S HN 0.572 nan 8.310 nan 0.000 0.498 143 W N 3.725 124.993 121.300 -0.053 0.000 2.476 143 W HA -0.061 4.599 4.660 -0.000 0.000 0.281 143 W C 1.495 177.954 176.519 -0.100 0.000 1.230 143 W CA 1.378 58.627 57.345 -0.159 0.000 1.287 143 W CB -0.059 29.273 29.460 -0.213 0.000 1.108 143 W HN 0.927 nan 8.180 nan 0.000 0.567 144 T N -3.957 110.597 114.554 0.001 0.000 2.986 144 T HA 0.142 4.492 4.350 -0.000 0.000 0.264 144 T C -0.117 174.740 174.700 0.261 0.000 0.964 144 T CA -0.104 62.012 62.100 0.026 0.000 0.895 144 T CB -0.235 68.624 68.868 -0.014 0.000 1.163 144 T HN -0.162 nan 8.240 nan 0.000 0.517 145 H N 3.057 122.298 119.070 0.286 0.000 2.519 145 H HA 0.475 5.031 4.556 -0.000 0.000 0.316 145 H C 0.427 175.771 175.328 0.026 0.000 1.065 145 H CA -1.149 54.974 56.048 0.125 0.000 1.264 145 H CB 0.625 30.420 29.762 0.055 0.000 1.413 145 H HN 0.673 nan 8.280 nan 0.000 0.465 146 H N -0.517 118.429 119.070 -0.206 0.000 2.309 146 H HA 0.163 4.719 4.556 -0.000 0.000 0.341 146 H C 1.290 176.486 175.328 -0.220 0.000 1.677 146 H CA -0.078 55.566 56.048 -0.674 0.000 1.440 146 H CB 0.506 29.732 29.762 -0.894 0.000 1.693 146 H HN 0.435 nan 8.280 nan 0.000 0.608 147 S N -0.858 114.799 115.700 -0.072 0.000 2.453 147 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 147 S C 1.609 176.179 174.600 -0.049 0.000 1.005 147 S CA 0.424 58.611 58.200 -0.023 0.000 0.949 147 S CB -0.269 62.943 63.200 0.021 0.000 0.774 147 S HN 0.637 nan 8.310 nan 0.000 0.510 148 R N 0.730 121.190 120.500 -0.066 0.000 2.323 148 R HA 0.210 4.550 4.340 -0.000 0.000 0.198 148 R C 1.585 177.752 176.300 -0.221 0.000 0.988 148 R CA 0.910 56.954 56.100 -0.094 0.000 1.041 148 R CB -0.004 30.318 30.300 0.036 0.000 0.926 148 R HN 0.638 nan 8.270 nan 0.000 0.476 149 E N -0.341 119.652 120.200 -0.345 0.000 2.354 149 E HA 0.222 4.572 4.350 -0.000 0.000 0.203 149 E C 0.130 176.635 176.600 -0.157 0.000 0.841 149 E CA 0.260 56.469 56.400 -0.318 0.000 1.046 149 E CB 0.883 30.289 29.700 -0.490 0.000 1.040 149 E HN 0.054 nan 8.360 nan 0.000 0.504 150 I N 1.868 122.406 120.570 -0.053 0.000 2.466 150 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 150 I C -0.687 175.471 176.117 0.068 0.000 1.026 150 I CA -0.710 60.633 61.300 0.072 0.000 1.078 150 I CB 2.063 40.188 38.000 0.209 0.000 1.249 150 I HN -0.023 nan 8.210 nan 0.000 0.429 151 S N 5.743 121.489 115.700 0.076 0.000 2.509 151 S HA 0.790 5.260 4.470 -0.000 0.000 0.297 151 S C -0.470 174.197 174.600 0.112 0.000 1.118 151 S CA -0.730 57.519 58.200 0.082 0.000 1.074 151 S CB 1.944 65.179 63.200 0.059 0.000 1.038 151 S HN 0.427 nan 8.310 nan 0.000 0.498 152 V N -0.631 119.351 119.914 0.113 0.000 2.555 152 V HA 0.816 4.936 4.120 -0.000 0.000 0.302 152 V C -1.320 174.832 176.094 0.097 0.000 1.038 152 V CA -0.724 61.648 62.300 0.120 0.000 0.887 152 V CB 1.074 32.977 31.823 0.133 0.000 0.991 152 V HN 0.880 nan 8.190 nan 0.000 0.434 153 D N 4.597 125.055 120.400 0.096 0.000 2.645 153 D HA 0.665 5.305 4.640 -0.000 0.000 0.228 153 D C -2.895 173.450 176.300 0.075 0.000 1.148 153 D CA -1.059 52.987 54.000 0.076 0.000 0.860 153 D CB 2.829 43.670 40.800 0.068 0.000 1.548 153 D HN 0.508 nan 8.370 nan 0.000 0.460 154 P HA 0.134 nan 4.420 nan 0.000 0.275 154 P C -0.072 177.261 177.300 0.056 0.000 1.266 154 P CA -0.329 62.804 63.100 0.054 0.000 0.793 154 P CB 0.557 32.282 31.700 0.041 0.000 1.074 155 T N -2.934 111.653 114.554 0.054 0.000 2.960 155 T HA 0.505 4.855 4.350 -0.000 0.000 0.279 155 T C -0.094 174.633 174.700 0.045 0.000 1.171 155 T CA -0.320 61.812 62.100 0.053 0.000 0.952 155 T CB -0.413 68.491 68.868 0.060 0.000 2.127 155 T HN 0.500 nan 8.240 nan 0.000 0.573 156 T N 0.569 115.149 114.554 0.044 0.000 2.807 156 T HA 0.516 4.866 4.350 -0.000 0.000 0.279 156 T C -0.073 174.652 174.700 0.043 0.000 0.993 156 T CA -0.893 61.230 62.100 0.038 0.000 0.970 156 T CB 1.550 70.438 68.868 0.032 0.000 0.950 156 T HN 0.828 nan 8.240 nan 0.000 0.441 157 E N 1.899 122.122 120.200 0.038 0.000 2.542 157 E HA 0.119 4.469 4.350 -0.000 0.000 0.224 157 E C -0.287 176.332 176.600 0.033 0.000 1.110 157 E CA -0.706 55.719 56.400 0.042 0.000 1.350 157 E CB -0.178 29.546 29.700 0.041 0.000 1.302 157 E HN 0.512 nan 8.360 nan 0.000 0.435 158 N N 0.923 119.641 118.700 0.031 0.000 2.370 158 N HA 0.026 4.766 4.740 -0.000 0.000 0.198 158 N C -0.416 175.105 175.510 0.019 0.000 1.156 158 N CA 0.085 53.147 53.050 0.021 0.000 0.839 158 N CB 0.648 39.147 38.487 0.019 0.000 0.989 158 N HN 0.075 nan 8.380 nan 0.000 0.468 159 S N 1.010 116.726 115.700 0.027 0.000 2.462 159 S HA 0.056 4.526 4.470 -0.000 0.000 0.294 159 S C -0.137 174.461 174.600 -0.003 0.000 1.144 159 S CA -0.799 57.409 58.200 0.014 0.000 1.088 159 S CB 1.905 65.128 63.200 0.038 0.000 1.009 159 S HN 0.149 nan 8.310 nan 0.000 0.484 160 D N 2.111 122.490 120.400 -0.034 0.000 3.883 160 D HA -0.139 4.501 4.640 -0.000 0.000 0.188 160 D C 0.603 176.879 176.300 -0.039 0.000 1.056 160 D CA 0.610 54.581 54.000 -0.049 0.000 0.706 160 D CB 0.311 41.059 40.800 -0.086 0.000 1.163 160 D HN 0.423 nan 8.370 nan 0.000 0.585 161 D N 1.958 122.349 120.400 -0.015 0.000 2.178 161 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 161 D C 1.281 177.584 176.300 0.005 0.000 0.980 161 D CA 0.920 54.926 54.000 0.009 0.000 0.842 161 D CB 0.123 40.918 40.800 -0.008 0.000 0.948 161 D HN 0.256 nan 8.370 nan 0.000 0.472 162 S N 0.086 115.772 115.700 -0.024 0.000 2.577 162 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 162 S C 1.539 176.130 174.600 -0.015 0.000 0.962 162 S CA -0.176 58.040 58.200 0.026 0.000 0.921 162 S CB 0.579 63.794 63.200 0.024 0.000 0.789 162 S HN 0.306 nan 8.310 nan 0.000 0.497 163 E N 1.146 121.246 120.200 -0.168 0.000 2.097 163 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 163 E C 0.577 176.886 176.600 -0.485 0.000 1.000 163 E CA 1.740 57.891 56.400 -0.415 0.000 0.804 163 E CB -0.146 29.108 29.700 -0.744 0.000 0.740 163 E HN 0.694 nan 8.360 nan 0.000 0.454 164 Y N -1.391 118.874 120.300 -0.059 0.000 2.467 164 Y HA 0.231 4.781 4.550 -0.000 0.000 0.250 164 Y C 0.109 175.947 175.900 -0.104 0.000 1.155 164 Y CA -0.784 57.215 58.100 -0.168 0.000 1.249 164 Y CB 0.008 38.154 38.460 -0.523 0.000 1.146 164 Y HN -0.010 nan 8.280 nan 0.000 0.524 165 F N 1.237 121.165 119.950 -0.036 0.000 2.471 165 F HA 0.262 4.789 4.527 -0.000 0.000 0.353 165 F C 0.908 176.694 175.800 -0.023 0.000 1.113 165 F CA -0.607 57.385 58.000 -0.014 0.000 1.262 165 F CB 0.734 39.739 39.000 0.008 0.000 1.146 165 F HN -0.217 nan 8.300 nan 0.000 0.578 166 S N 4.451 119.705 115.700 -0.743 0.000 2.488 166 S HA 0.046 4.516 4.470 -0.000 0.000 0.278 166 S C 1.026 175.356 174.600 -0.449 0.000 1.259 166 S CA -0.283 57.624 58.200 -0.488 0.000 1.061 166 S CB 0.383 63.345 63.200 -0.396 0.000 0.910 166 S HN 0.804 nan 8.310 nan 0.000 0.491 167 Q N 4.057 123.629 119.800 -0.379 0.000 2.437 167 Q HA -0.120 4.220 4.340 -0.000 0.000 0.210 167 Q C 0.168 175.929 176.000 -0.398 0.000 0.972 167 Q CA 1.576 57.143 55.803 -0.394 0.000 0.903 167 Q CB -0.285 28.134 28.738 -0.531 0.000 0.967 167 Q HN 0.887 nan 8.270 nan 0.000 0.486 168 Y N 0.547 120.797 120.300 -0.083 0.000 2.458 168 Y HA 0.289 4.839 4.550 -0.000 0.000 0.256 168 Y C 1.001 176.865 175.900 -0.059 0.000 1.159 168 Y CA -0.472 57.593 58.100 -0.057 0.000 1.261 168 Y CB 0.416 38.846 38.460 -0.051 0.000 1.119 168 Y HN 0.031 nan 8.280 nan 0.000 0.524 169 S N 0.892 116.596 115.700 0.008 0.000 2.563 169 S HA -0.003 4.467 4.470 -0.000 0.000 0.284 169 S C 1.558 176.207 174.600 0.081 0.000 1.331 169 S CA -0.404 57.829 58.200 0.055 0.000 1.047 169 S CB 0.669 63.876 63.200 0.011 0.000 0.859 169 S HN 0.415 nan 8.310 nan 0.000 0.514 170 R N 1.628 122.142 120.500 0.023 0.000 2.237 170 R HA -0.002 4.338 4.340 -0.000 0.000 0.219 170 R C -0.225 175.821 176.300 -0.424 0.000 1.080 170 R CA 0.852 56.786 56.100 -0.277 0.000 0.995 170 R CB -0.197 29.766 30.300 -0.562 0.000 0.875 170 R HN 0.524 nan 8.270 nan 0.000 0.462 171 F N 0.534 120.607 119.950 0.206 0.000 2.541 171 F HA 0.270 4.797 4.527 -0.000 0.000 0.331 171 F C 0.480 176.482 175.800 0.336 0.000 1.057 171 F CA -1.208 56.952 58.000 0.266 0.000 0.975 171 F CB 1.116 40.318 39.000 0.337 0.000 1.246 171 F HN -0.099 nan 8.300 nan 0.000 0.484 172 E N 0.596 121.033 120.200 0.395 0.000 2.343 172 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 172 E C -1.604 174.988 176.600 -0.014 0.000 0.895 172 E CA -0.805 55.717 56.400 0.203 0.000 0.767 172 E CB 2.503 32.285 29.700 0.136 0.000 1.248 172 E HN 0.560 nan 8.360 nan 0.000 0.440 173 I N 3.263 123.678 120.570 -0.258 0.000 2.304 173 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 173 I C 1.014 177.052 176.117 -0.133 0.000 1.018 173 I CA -0.463 60.667 61.300 -0.284 0.000 1.260 173 I CB 0.939 38.634 38.000 -0.509 0.000 1.390 173 I HN 0.564 nan 8.210 nan 0.000 0.475 174 L N 4.084 125.259 121.223 -0.079 0.000 2.127 174 L HA 0.153 4.493 4.340 -0.000 0.000 0.203 174 L C 0.266 177.101 176.870 -0.057 0.000 1.080 174 L CA 1.015 55.822 54.840 -0.056 0.000 0.768 174 L CB -0.118 41.913 42.059 -0.047 0.000 0.924 174 L HN 0.609 nan 8.230 nan 0.000 0.444 175 D N -1.881 118.480 120.400 -0.065 0.000 2.706 175 D HA 0.392 5.032 4.640 -0.000 0.000 0.225 175 D C -1.502 174.767 176.300 -0.052 0.000 1.241 175 D CA -0.161 53.810 54.000 -0.049 0.000 0.784 175 D CB 2.667 43.446 40.800 -0.036 0.000 1.521 175 D HN -0.324 nan 8.370 nan 0.000 0.461 176 V N 2.193 122.094 119.914 -0.021 0.000 2.482 176 V HA 0.632 4.752 4.120 -0.000 0.000 0.295 176 V C -0.115 175.992 176.094 0.022 0.000 1.026 176 V CA -0.631 61.677 62.300 0.013 0.000 0.856 176 V CB 1.587 33.460 31.823 0.083 0.000 1.001 176 V HN 0.725 nan 8.190 nan 0.000 0.424 177 T N 1.917 116.480 114.554 0.015 0.000 2.887 177 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 177 T C -0.872 173.838 174.700 0.017 0.000 1.021 177 T CA -0.838 61.270 62.100 0.014 0.000 1.000 177 T CB 2.208 71.077 68.868 0.002 0.000 1.034 177 T HN 0.539 nan 8.240 nan 0.000 0.467 178 Q N 2.120 121.931 119.800 0.018 0.000 2.327 178 Q HA 0.408 4.748 4.340 -0.000 0.000 0.270 178 Q C -0.694 175.315 176.000 0.014 0.000 1.022 178 Q CA -0.869 54.944 55.803 0.017 0.000 0.773 178 Q CB 2.671 31.423 28.738 0.023 0.000 1.251 178 Q HN 0.844 nan 8.270 nan 0.000 0.457 179 K N 1.017 121.423 120.400 0.009 0.000 2.350 179 K HA 0.667 4.987 4.320 -0.000 0.000 0.241 179 K C -1.004 175.604 176.600 0.013 0.000 0.994 179 K CA -0.911 55.382 56.287 0.010 0.000 0.839 179 K CB 1.888 34.390 32.500 0.003 0.000 1.244 179 K HN 0.379 nan 8.250 nan 0.000 0.443 180 K N 0.769 121.179 120.400 0.016 0.000 2.267 180 K HA 0.445 4.765 4.320 -0.000 0.000 0.246 180 K C -0.911 175.696 176.600 0.012 0.000 0.954 180 K CA -0.698 55.602 56.287 0.021 0.000 0.824 180 K CB 1.532 34.053 32.500 0.035 0.000 1.167 180 K HN 0.651 nan 8.250 nan 0.000 0.431 181 N N 0.635 119.342 118.700 0.012 0.000 2.357 181 N HA 0.254 4.994 4.740 -0.000 0.000 0.284 181 N C -1.301 174.217 175.510 0.013 0.000 1.236 181 N CA -1.045 52.005 53.050 -0.001 0.000 0.774 181 N CB 2.230 40.703 38.487 -0.025 0.000 1.534 181 N HN 0.538 nan 8.380 nan 0.000 0.478 182 S N 0.875 116.575 115.700 0.001 0.000 2.594 182 S HA 0.427 4.897 4.470 -0.000 0.000 0.322 182 S C -0.373 174.207 174.600 -0.033 0.000 1.085 182 S CA -0.571 57.636 58.200 0.012 0.000 1.116 182 S CB 0.415 63.622 63.200 0.012 0.000 0.979 182 S HN 0.257 nan 8.310 nan 0.000 0.465 183 V N 3.846 123.728 119.914 -0.053 0.000 2.532 183 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 183 V C 0.134 176.060 176.094 -0.280 0.000 1.041 183 V CA -0.657 61.489 62.300 -0.257 0.000 0.926 183 V CB 1.997 33.511 31.823 -0.515 0.000 0.992 183 V HN 0.762 nan 8.190 nan 0.000 0.457 184 T N 4.333 118.686 114.554 -0.334 0.000 2.842 184 T HA 0.578 4.928 4.350 -0.000 0.000 0.308 184 T C -0.795 173.771 174.700 -0.224 0.000 1.041 184 T CA -0.185 61.819 62.100 -0.161 0.000 0.964 184 T CB 0.122 68.953 68.868 -0.061 0.000 0.972 184 T HN 0.409 nan 8.240 nan 0.000 0.460 185 Y N 0.569 120.899 120.300 0.051 0.000 2.432 185 Y HA 0.326 4.876 4.550 -0.000 0.000 0.322 185 Y C 1.852 177.751 175.900 -0.003 0.000 1.246 185 Y CA -1.001 57.100 58.100 0.001 0.000 1.268 185 Y CB 0.935 39.361 38.460 -0.058 0.000 1.276 185 Y HN 0.514 nan 8.280 nan 0.000 0.499 186 S N -0.398 115.397 115.700 0.159 0.000 2.515 186 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 186 S C 1.818 176.450 174.600 0.053 0.000 0.987 186 S CA 0.972 59.220 58.200 0.080 0.000 0.936 186 S CB -0.636 62.600 63.200 0.060 0.000 0.766 186 S HN 0.905 nan 8.310 nan 0.000 0.528 187 C N 0.313 119.638 119.300 0.041 0.000 2.446 187 C HA 0.269 4.729 4.460 -0.000 0.000 0.279 187 C C 0.931 175.932 174.990 0.019 0.000 1.366 187 C CA -1.189 57.827 59.018 -0.003 0.000 1.763 187 C CB -1.670 26.021 27.740 -0.082 0.000 1.929 187 C HN 0.532 nan 8.230 nan 0.000 0.509 188 C N -0.497 118.841 119.300 0.062 0.000 3.082 188 C HA 0.499 4.959 4.460 -0.000 0.000 0.324 188 C C -1.780 173.273 174.990 0.106 0.000 1.210 188 C CA -0.548 58.525 59.018 0.092 0.000 1.366 188 C CB 1.304 29.147 27.740 0.171 0.000 1.756 188 C HN 0.250 nan 8.230 nan 0.000 0.485 189 P HA 0.068 nan 4.420 nan 0.000 0.245 189 P C 0.092 177.384 177.300 -0.013 0.000 1.206 189 P CA 1.069 64.176 63.100 0.012 0.000 0.781 189 P CB 0.468 32.156 31.700 -0.020 0.000 0.994 190 E N 0.395 120.571 120.200 -0.039 0.000 2.283 190 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 190 E C -0.087 176.494 176.600 -0.031 0.000 1.045 190 E CA -0.800 55.503 56.400 -0.163 0.000 0.884 190 E CB 1.535 30.896 29.700 -0.566 0.000 1.106 190 E HN -0.020 nan 8.360 nan 0.000 0.408 191 A N 2.432 125.222 122.820 -0.050 0.000 2.366 191 A HA 0.392 4.712 4.320 -0.000 0.000 0.272 191 A C -1.062 176.522 177.584 -0.000 0.000 1.135 191 A CA -0.226 51.834 52.037 0.039 0.000 0.804 191 A CB -0.058 18.953 19.000 0.017 0.000 1.064 191 A HN 0.450 nan 8.150 nan 0.000 0.499 192 Y N 0.853 121.253 120.300 0.167 0.000 2.387 192 Y HA 0.439 4.989 4.550 -0.000 0.000 0.336 192 Y C 0.720 176.722 175.900 0.171 0.000 1.067 192 Y CA -0.318 57.916 58.100 0.222 0.000 1.114 192 Y CB 1.458 40.108 38.460 0.317 0.000 1.208 192 Y HN 0.718 nan 8.280 nan 0.000 0.458 193 E N 1.432 121.799 120.200 0.278 0.000 2.212 193 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 193 E C -1.442 175.272 176.600 0.189 0.000 0.956 193 E CA -0.812 55.694 56.400 0.178 0.000 0.825 193 E CB 1.627 31.402 29.700 0.125 0.000 1.167 193 E HN 0.717 nan 8.360 nan 0.000 0.400 194 D N -1.243 119.226 120.400 0.115 0.000 2.661 194 D HA 0.348 4.988 4.640 -0.000 0.000 0.228 194 D C -1.458 174.880 176.300 0.062 0.000 1.210 194 D CA -0.730 53.328 54.000 0.096 0.000 0.826 194 D CB 1.174 41.984 40.800 0.016 0.000 1.542 194 D HN 0.113 nan 8.370 nan 0.000 0.447 195 V N 0.819 120.774 119.914 0.068 0.000 2.394 195 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 195 V C -0.128 175.977 176.094 0.018 0.000 1.031 195 V CA -0.592 61.733 62.300 0.043 0.000 0.881 195 V CB 1.198 33.052 31.823 0.051 0.000 0.982 195 V HN 0.626 nan 8.190 nan 0.000 0.451 196 E N 3.898 124.099 120.200 0.002 0.000 2.115 196 E HA 0.464 4.814 4.350 -0.000 0.000 0.282 196 E C -1.298 175.292 176.600 -0.016 0.000 0.987 196 E CA -0.437 55.954 56.400 -0.015 0.000 0.797 196 E CB 1.558 31.247 29.700 -0.018 0.000 1.086 196 E HN 0.512 nan 8.360 nan 0.000 0.397 197 V N 3.912 123.806 119.914 -0.033 0.000 2.350 197 V HA 0.203 4.323 4.120 -0.000 0.000 0.276 197 V C -0.196 175.885 176.094 -0.022 0.000 1.028 197 V CA -0.645 61.644 62.300 -0.017 0.000 0.860 197 V CB 1.480 33.285 31.823 -0.031 0.000 0.990 197 V HN 0.599 nan 8.190 nan 0.000 0.453 198 S N 5.797 121.491 115.700 -0.010 0.000 2.410 198 S HA 0.466 4.936 4.470 -0.000 0.000 0.304 198 S C -0.373 174.198 174.600 -0.048 0.000 1.095 198 S CA -0.331 57.851 58.200 -0.030 0.000 1.089 198 S CB 0.841 64.027 63.200 -0.023 0.000 0.968 198 S HN 0.571 nan 8.310 nan 0.000 0.480 199 L N 5.274 126.431 121.223 -0.110 0.000 2.287 199 L HA 0.348 4.688 4.340 -0.000 0.000 0.280 199 L C 0.047 176.901 176.870 -0.027 0.000 1.055 199 L CA -0.066 54.642 54.840 -0.221 0.000 0.863 199 L CB 0.049 41.748 42.059 -0.600 0.000 1.245 199 L HN 0.609 nan 8.230 nan 0.000 0.432 200 N N 5.265 123.946 118.700 -0.032 0.000 2.415 200 N HA 0.332 5.072 4.740 -0.000 0.000 0.246 200 N C -1.189 174.338 175.510 0.030 0.000 1.078 200 N CA -0.306 52.735 53.050 -0.014 0.000 0.942 200 N CB 0.461 38.918 38.487 -0.050 0.000 1.140 200 N HN 0.483 nan 8.380 nan 0.000 0.501 201 F N 1.886 121.733 119.950 -0.172 0.000 2.650 201 F HA 0.685 5.211 4.527 -0.000 0.000 0.320 201 F C -0.964 174.812 175.800 -0.040 0.000 1.091 201 F CA -1.261 56.651 58.000 -0.147 0.000 0.962 201 F CB 1.099 39.964 39.000 -0.226 0.000 1.363 201 F HN 0.397 nan 8.300 nan 0.000 0.482 202 R N 0.944 121.483 120.500 0.064 0.000 2.692 202 R HA 0.484 4.824 4.340 -0.000 0.000 0.269 202 R C -1.891 174.604 176.300 0.325 0.000 1.030 202 R CA -1.199 54.923 56.100 0.036 0.000 0.882 202 R CB 1.578 31.856 30.300 -0.038 0.000 1.250 202 R HN 0.769 nan 8.270 nan 0.000 0.465 203 K N 1.886 122.439 120.400 0.254 0.000 2.401 203 K HA 0.100 4.420 4.320 -0.000 0.000 0.278 203 K C -0.639 175.951 176.600 -0.016 0.000 1.018 203 K CA 0.059 56.363 56.287 0.028 0.000 0.981 203 K CB 0.714 33.195 32.500 -0.032 0.000 0.933 203 K HN 0.459 nan 8.250 nan 0.000 0.477 204 K N 1.704 122.061 120.400 -0.072 0.000 2.355 204 K HA 0.134 4.454 4.320 -0.000 0.000 0.270 204 K C 0.365 176.942 176.600 -0.038 0.000 1.003 204 K CA 0.074 56.343 56.287 -0.030 0.000 0.957 204 K CB 0.947 33.428 32.500 -0.031 0.000 0.939 204 K HN 0.788 nan 8.250 nan 0.000 0.482 205 G N 0.000 108.789 108.800 -0.019 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925