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 3ebm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIIYRDLISH DVMFSDIYKI REIADGLCLE VEGKMVSRXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGV DIVMNHHLQE TSFTKEAYKK YIKDYMKSIK DATA SEQUENCE GKLEEQRPER VKPFMTGAAE QIKHILANFK NYQFFIGENM NPDGMVALLD DATA SEQUENCE YREDGVTPYM IFFKDGLEME KCLEHHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 I N 5.605 126.139 120.570 -0.060 0.000 2.321 2 I HA 0.431 4.606 4.170 0.008 0.000 0.291 2 I C -0.529 175.456 176.117 -0.221 0.000 0.998 2 I CA -0.492 60.705 61.300 -0.172 0.000 1.227 2 I CB 1.359 39.227 38.000 -0.219 0.000 1.368 2 I HN 0.580 nan 8.210 nan 0.000 0.466 3 I N 6.421 126.825 120.570 -0.278 0.000 2.359 3 I HA 0.246 4.421 4.170 0.008 0.000 0.294 3 I C -0.882 174.956 176.117 -0.465 0.000 0.987 3 I CA -0.579 60.571 61.300 -0.249 0.000 1.225 3 I CB 1.036 38.960 38.000 -0.126 0.000 1.366 3 I HN 0.390 nan 8.210 nan 0.000 0.466 4 Y N 5.650 125.650 120.300 -0.501 0.000 2.367 4 Y HA 0.478 5.033 4.550 0.008 0.000 0.342 4 Y C 0.225 175.846 175.900 -0.465 0.000 0.979 4 Y CA -0.535 57.189 58.100 -0.627 0.000 1.161 4 Y CB 0.907 38.572 38.460 -1.326 0.000 1.155 4 Y HN 0.461 nan 8.280 nan 0.000 0.503 5 R N 1.546 121.965 120.500 -0.135 0.000 2.668 5 R HA 0.271 4.616 4.340 0.008 0.000 0.279 5 R C -0.977 175.342 176.300 0.031 0.000 0.976 5 R CA -0.658 55.419 56.100 -0.038 0.000 0.978 5 R CB 0.806 31.105 30.300 -0.001 0.000 1.133 5 R HN 0.573 nan 8.270 nan 0.000 0.484 6 D N 3.730 124.176 120.400 0.077 0.000 2.338 6 D HA -0.022 4.623 4.640 0.008 0.000 0.255 6 D C 0.950 177.279 176.300 0.050 0.000 1.237 6 D CA -0.082 53.985 54.000 0.112 0.000 0.883 6 D CB 1.017 41.900 40.800 0.137 0.000 1.087 6 D HN 0.457 nan 8.370 nan 0.000 0.485 7 L N 5.162 126.422 121.223 0.061 0.000 2.189 7 L HA -0.154 4.191 4.340 0.008 0.000 0.214 7 L C 1.656 178.453 176.870 -0.123 0.000 1.097 7 L CA 1.698 56.544 54.840 0.010 0.000 0.764 7 L CB -0.102 41.967 42.059 0.015 0.000 0.900 7 L HN 0.579 nan 8.230 nan 0.000 0.436 8 I N -1.940 118.558 120.570 -0.120 0.000 2.685 8 I HA -0.083 4.092 4.170 0.008 0.000 0.251 8 I C 2.164 178.061 176.117 -0.366 0.000 1.102 8 I CA 0.975 62.168 61.300 -0.178 0.000 1.442 8 I CB -0.201 37.806 38.000 0.011 0.000 1.194 8 I HN 0.322 nan 8.210 nan 0.000 0.448 9 S N -1.364 114.215 115.700 -0.202 0.000 2.524 9 S HA -0.032 4.443 4.470 0.008 0.000 0.216 9 S C 0.851 175.400 174.600 -0.084 0.000 0.987 9 S CA 0.041 58.173 58.200 -0.114 0.000 0.909 9 S CB -0.168 63.061 63.200 0.048 0.000 0.781 9 S HN 0.463 nan 8.310 nan 0.000 0.521 10 H N 0.438 119.555 119.070 0.077 0.000 3.080 10 H HA -0.106 4.455 4.556 0.008 0.000 0.254 10 H C -1.016 174.345 175.328 0.055 0.000 1.179 10 H CA 1.142 57.221 56.048 0.052 0.000 1.144 10 H CB -2.516 27.267 29.762 0.035 0.000 1.261 10 H HN 0.502 nan 8.280 nan 0.000 0.333 11 D N 0.821 121.304 120.400 0.140 0.000 2.304 11 D HA 0.256 4.901 4.640 0.008 0.000 0.247 11 D C 0.761 177.124 176.300 0.104 0.000 1.089 11 D CA -0.380 53.697 54.000 0.130 0.000 0.910 11 D CB 1.784 42.669 40.800 0.142 0.000 1.199 11 D HN -0.091 nan 8.370 nan 0.000 0.426 12 V N 4.046 124.018 119.914 0.096 0.000 2.521 12 V HA -0.058 4.067 4.120 0.008 0.000 0.286 12 V C 1.404 177.517 176.094 0.031 0.000 1.034 12 V CA 0.151 62.475 62.300 0.039 0.000 1.045 12 V CB 0.969 32.847 31.823 0.091 0.000 0.974 12 V HN 0.485 nan 8.190 nan 0.000 0.480 13 M N 4.977 124.521 119.600 -0.093 0.000 2.556 13 M HA 0.319 4.804 4.480 0.008 0.000 0.259 13 M C 0.286 176.465 176.300 -0.203 0.000 1.175 13 M CA 1.387 56.685 55.300 -0.004 0.000 1.202 13 M CB -0.168 32.477 32.600 0.074 0.000 1.298 13 M HN 0.705 nan 8.290 nan 0.000 0.492 14 F N -2.093 117.518 119.950 -0.565 0.000 2.817 14 F HA 0.638 5.170 4.527 0.008 0.000 0.317 14 F C -0.521 175.148 175.800 -0.219 0.000 1.168 14 F CA -1.780 55.796 58.000 -0.708 0.000 0.911 14 F CB 0.508 39.231 39.000 -0.461 0.000 1.337 14 F HN -0.015 nan 8.300 nan 0.000 0.464 15 S N -1.063 114.834 115.700 0.328 0.000 2.715 15 S HA 0.442 4.917 4.470 0.008 0.000 0.307 15 S C -0.537 174.340 174.600 0.462 0.000 1.119 15 S CA -0.128 58.260 58.200 0.314 0.000 0.937 15 S CB 1.558 64.903 63.200 0.241 0.000 1.150 15 S HN 0.834 nan 8.310 nan 0.000 0.521 16 D N -0.067 120.522 120.400 0.314 0.000 2.352 16 D HA 0.015 4.660 4.640 0.008 0.000 0.236 16 D C 1.250 177.604 176.300 0.090 0.000 1.148 16 D CA -0.212 53.954 54.000 0.277 0.000 0.844 16 D CB -0.823 40.130 40.800 0.256 0.000 0.933 16 D HN 0.696 nan 8.370 nan 0.000 0.507 17 I N -3.399 117.133 120.570 -0.063 0.000 3.428 17 I HA 0.153 4.328 4.170 0.008 0.000 0.286 17 I C -0.379 175.529 176.117 -0.348 0.000 1.287 17 I CA -0.212 60.933 61.300 -0.257 0.000 1.396 17 I CB -0.290 37.479 38.000 -0.385 0.000 1.062 17 I HN -0.275 nan 8.210 nan 0.000 0.471 18 Y N 1.359 121.713 120.300 0.090 0.000 2.534 18 Y HA 0.518 5.073 4.550 0.009 0.000 0.329 18 Y C 0.402 176.310 175.900 0.013 0.000 1.154 18 Y CA -1.220 56.903 58.100 0.038 0.000 1.192 18 Y CB 0.516 38.984 38.460 0.014 0.000 1.275 18 Y HN -0.191 nan 8.280 nan 0.000 0.491 19 K N 2.264 122.753 120.400 0.149 0.000 2.412 19 K HA 0.340 4.665 4.320 0.008 0.000 0.281 19 K C -1.002 175.609 176.600 0.018 0.000 1.027 19 K CA 0.239 56.565 56.287 0.064 0.000 0.989 19 K CB 0.263 32.783 32.500 0.035 0.000 0.935 19 K HN 0.520 nan 8.250 nan 0.000 0.475 20 I N 3.441 124.014 120.570 0.004 0.000 2.465 20 I HA 0.360 4.535 4.170 0.008 0.000 0.291 20 I C 0.059 176.156 176.117 -0.033 0.000 1.014 20 I CA -0.794 60.475 61.300 -0.051 0.000 1.093 20 I CB 1.861 39.834 38.000 -0.045 0.000 1.267 20 I HN 0.398 nan 8.210 nan 0.000 0.431 21 R N 3.859 124.326 120.500 -0.055 0.000 2.787 21 R HA 0.544 4.889 4.340 0.008 0.000 0.271 21 R C -0.793 175.493 176.300 -0.024 0.000 0.993 21 R CA -0.941 55.137 56.100 -0.037 0.000 0.993 21 R CB 2.018 32.285 30.300 -0.055 0.000 1.155 21 R HN 0.539 nan 8.270 nan 0.000 0.486 22 E N 2.631 122.828 120.200 -0.005 0.000 2.151 22 E HA 0.341 4.696 4.350 0.008 0.000 0.275 22 E C -0.543 176.058 176.600 0.002 0.000 0.936 22 E CA -0.402 56.005 56.400 0.012 0.000 0.777 22 E CB 1.632 31.351 29.700 0.032 0.000 1.108 22 E HN 0.400 nan 8.360 nan 0.000 0.401 23 I N -1.912 118.661 120.570 0.006 0.000 3.145 23 I HA 0.720 4.895 4.170 0.008 0.000 0.313 23 I C 0.149 176.272 176.117 0.010 0.000 1.122 23 I CA -1.157 60.139 61.300 -0.007 0.000 0.987 23 I CB 1.955 39.937 38.000 -0.031 0.000 1.236 23 I HN 0.512 nan 8.210 nan 0.000 0.453 24 A N 1.979 124.795 122.820 -0.006 0.000 2.745 24 A HA -0.218 4.107 4.320 0.008 0.000 0.296 24 A C 0.324 177.928 177.584 0.033 0.000 1.500 24 A CA 1.153 53.193 52.037 0.005 0.000 0.766 24 A CB -2.316 16.692 19.000 0.014 0.000 1.030 24 A HN 1.017 nan 8.150 nan 0.000 0.489 25 D N -2.525 117.892 120.400 0.028 0.000 2.697 25 D HA -0.115 4.530 4.640 0.008 0.000 0.238 25 D C 1.276 177.614 176.300 0.063 0.000 1.152 25 D CA 2.524 56.547 54.000 0.039 0.000 0.666 25 D CB -1.480 39.340 40.800 0.034 0.000 1.037 25 D HN 2.361 nan 8.370 nan 0.000 0.423 26 G N -0.701 108.140 108.800 0.069 0.000 2.143 26 G HA2 -0.353 3.612 3.960 0.008 0.000 0.248 26 G HA3 -0.353 3.612 3.960 0.008 0.000 0.248 26 G C 0.845 175.828 174.900 0.139 0.000 0.991 26 G CA 0.602 45.758 45.100 0.094 0.000 0.689 26 G HN 0.509 nan 8.290 nan 0.000 0.522 27 L N -0.707 120.607 121.223 0.151 0.000 2.298 27 L HA 0.501 4.846 4.340 0.008 0.000 0.209 27 L C 1.232 178.261 176.870 0.265 0.000 1.084 27 L CA 1.346 56.329 54.840 0.238 0.000 0.816 27 L CB 0.477 42.668 42.059 0.220 0.000 0.967 27 L HN 0.385 nan 8.230 nan 0.000 0.460 28 C N -0.593 118.796 119.300 0.148 0.000 2.712 28 C HA 0.554 5.019 4.460 0.008 0.000 0.308 28 C C -0.418 174.609 174.990 0.062 0.000 1.201 28 C CA -1.293 57.774 59.018 0.081 0.000 1.554 28 C CB 1.576 29.294 27.740 -0.037 0.000 2.117 28 C HN 0.077 nan 8.230 nan 0.000 0.480 29 L N 2.241 123.505 121.223 0.068 0.000 2.296 29 L HA 0.507 4.852 4.340 0.008 0.000 0.286 29 L C 0.077 176.934 176.870 -0.022 0.000 1.023 29 L CA -0.029 54.817 54.840 0.011 0.000 0.812 29 L CB 1.157 43.209 42.059 -0.011 0.000 1.223 29 L HN 0.693 nan 8.230 nan 0.000 0.421 30 E N 3.258 123.424 120.200 -0.058 0.000 2.109 30 E HA 0.414 4.769 4.350 0.008 0.000 0.278 30 E C -1.456 175.071 176.600 -0.123 0.000 0.954 30 E CA -0.614 55.761 56.400 -0.040 0.000 0.779 30 E CB 1.502 31.181 29.700 -0.035 0.000 1.093 30 E HN 0.316 nan 8.360 nan 0.000 0.401 31 V N 4.928 124.745 119.914 -0.162 0.000 2.370 31 V HA 0.210 4.335 4.120 0.008 0.000 0.283 31 V C 0.082 176.090 176.094 -0.143 0.000 1.023 31 V CA -0.701 61.431 62.300 -0.280 0.000 0.857 31 V CB 1.396 32.826 31.823 -0.656 0.000 0.985 31 V HN 0.732 nan 8.190 nan 0.000 0.443 32 E N 2.849 123.000 120.200 -0.083 0.000 2.259 32 E HA 0.549 4.904 4.350 0.008 0.000 0.281 32 E C 0.192 176.761 176.600 -0.052 0.000 1.027 32 E CA -0.125 56.256 56.400 -0.032 0.000 0.838 32 E CB 1.433 31.130 29.700 -0.005 0.000 1.066 32 E HN 0.858 nan 8.360 nan 0.000 0.401 33 G N 2.807 111.563 108.800 -0.074 0.000 2.667 33 G HA2 0.481 4.446 3.960 0.008 0.000 0.310 33 G HA3 0.481 4.446 3.960 0.008 0.000 0.310 33 G C -1.214 173.678 174.900 -0.013 0.000 1.259 33 G CA -0.541 44.500 45.100 -0.098 0.000 1.019 33 G HN 0.405 nan 8.290 nan 0.000 0.496 34 K N -0.275 120.126 120.400 0.003 0.000 2.468 34 K HA 0.503 4.828 4.320 0.008 0.000 0.252 34 K C -0.398 176.216 176.600 0.024 0.000 0.932 34 K CA -0.700 55.606 56.287 0.033 0.000 0.794 34 K CB 1.458 33.993 32.500 0.059 0.000 1.241 34 K HN 0.247 nan 8.250 nan 0.000 0.428 35 M N 3.887 123.511 119.600 0.038 0.000 2.307 35 M HA 0.183 4.668 4.480 0.008 0.000 0.346 35 M C -0.657 175.659 176.300 0.026 0.000 1.552 35 M CA -0.212 55.111 55.300 0.038 0.000 1.116 35 M CB 0.278 32.911 32.600 0.054 0.000 1.889 35 M HN 0.406 nan 8.290 nan 0.000 0.460 36 V N 3.173 123.098 119.914 0.017 0.000 2.667 36 V HA 0.376 4.501 4.120 0.008 0.000 0.308 36 V C 0.267 176.368 176.094 0.010 0.000 1.048 36 V CA -0.989 61.319 62.300 0.014 0.000 0.928 36 V CB 2.266 34.095 31.823 0.010 0.000 1.004 36 V HN 0.961 nan 8.190 nan 0.000 0.444 37 S N 5.874 121.580 115.700 0.009 0.000 2.546 37 S HA 0.571 5.046 4.470 0.008 0.000 0.290 37 S C -0.099 174.506 174.600 0.007 0.000 1.262 37 S CA -0.383 57.822 58.200 0.008 0.000 1.083 37 S CB 0.187 63.391 63.200 0.007 0.000 0.859 37 S HN 0.731 nan 8.310 nan 0.000 0.495 70 V N 1.681 121.569 119.914 -0.043 0.000 2.546 70 V HA 0.246 4.371 4.120 0.008 0.000 0.284 70 V C 1.419 177.448 176.094 -0.107 0.000 1.050 70 V CA 0.341 62.583 62.300 -0.097 0.000 0.981 70 V CB 1.494 33.193 31.823 -0.207 0.000 0.990 70 V HN 0.937 nan 8.190 nan 0.000 0.474 71 D N 4.199 124.554 120.400 -0.075 0.000 2.104 71 D HA -0.225 4.420 4.640 0.008 0.000 0.194 71 D C 1.657 177.916 176.300 -0.068 0.000 0.994 71 D CA 1.552 55.534 54.000 -0.029 0.000 0.830 71 D CB -0.172 40.675 40.800 0.079 0.000 0.959 71 D HN 0.544 nan 8.370 nan 0.000 0.452 72 I N 0.610 121.057 120.570 -0.206 0.000 2.163 72 I HA -0.259 3.916 4.170 0.008 0.000 0.243 72 I C 2.706 178.798 176.117 -0.042 0.000 1.085 72 I CA 0.869 62.038 61.300 -0.217 0.000 1.347 72 I CB -0.382 37.368 38.000 -0.415 0.000 1.044 72 I HN -0.080 nan 8.210 nan 0.000 0.408 73 V N 0.545 120.342 119.914 -0.195 0.000 2.287 73 V HA -0.322 3.803 4.120 0.008 0.000 0.248 73 V C 2.468 178.503 176.094 -0.098 0.000 1.053 73 V CA 2.165 64.344 62.300 -0.202 0.000 1.027 73 V CB -0.546 31.041 31.823 -0.394 0.000 0.646 73 V HN 0.394 nan 8.190 nan 0.000 0.447 74 M N -0.099 119.423 119.600 -0.130 0.000 2.156 74 M HA -0.105 4.380 4.480 0.008 0.000 0.264 74 M C 2.153 178.261 176.300 -0.321 0.000 1.067 74 M CA 1.517 56.708 55.300 -0.182 0.000 1.131 74 M CB -0.532 31.995 32.600 -0.121 0.000 1.368 74 M HN 0.361 nan 8.290 nan 0.000 0.416 75 N N -0.233 118.309 118.700 -0.263 0.000 2.188 75 N HA -0.117 4.628 4.740 0.008 0.000 0.184 75 N C 1.056 176.291 175.510 -0.457 0.000 1.018 75 N CA 1.147 53.965 53.050 -0.386 0.000 0.858 75 N CB -0.373 37.872 38.487 -0.403 0.000 0.989 75 N HN 0.497 nan 8.380 nan 0.000 0.426 76 H N -0.871 118.218 119.070 0.032 0.000 2.505 76 H HA 0.168 4.729 4.556 0.008 0.000 0.286 76 H C -0.263 175.195 175.328 0.217 0.000 1.072 76 H CA -0.286 55.856 56.048 0.157 0.000 1.141 76 H CB -0.122 29.741 29.762 0.169 0.000 1.550 76 H HN 0.296 nan 8.280 nan 0.000 0.547 77 H N 0.124 119.275 119.070 0.135 0.000 2.626 77 H HA -0.150 4.410 4.556 0.008 0.000 0.317 77 H C -0.075 175.350 175.328 0.162 0.000 1.140 77 H CA 0.159 56.282 56.048 0.124 0.000 1.134 77 H CB -2.168 27.655 29.762 0.102 0.000 1.486 77 H HN 0.342 nan 8.280 nan 0.000 0.417 78 L N 0.779 122.146 121.223 0.241 0.000 2.416 78 L HA 0.109 4.454 4.340 0.008 0.000 0.272 78 L C 0.760 177.845 176.870 0.358 0.000 1.161 78 L CA -0.008 55.004 54.840 0.287 0.000 0.845 78 L CB 0.494 42.692 42.059 0.231 0.000 1.119 78 L HN 0.271 nan 8.230 nan 0.000 0.464 79 Q N 3.019 123.014 119.800 0.324 0.000 2.290 79 Q HA 0.255 4.600 4.340 0.008 0.000 0.259 79 Q C -0.534 175.528 176.000 0.103 0.000 0.941 79 Q CA -0.310 55.622 55.803 0.216 0.000 0.912 79 Q CB 1.960 30.770 28.738 0.120 0.000 1.244 79 Q HN 0.482 nan 8.270 nan 0.000 0.441 80 E N 1.305 121.443 120.200 -0.102 0.000 2.338 80 E HA 0.221 4.576 4.350 0.008 0.000 0.272 80 E C -0.670 175.735 176.600 -0.324 0.000 1.029 80 E CA 0.173 56.199 56.400 -0.624 0.000 0.872 80 E CB 0.898 30.224 29.700 -0.623 0.000 1.015 80 E HN 0.489 nan 8.360 nan 0.000 0.417 81 T N 1.539 115.902 114.554 -0.318 0.000 2.864 81 T HA 0.547 4.902 4.350 0.008 0.000 0.289 81 T C -1.049 173.534 174.700 -0.194 0.000 1.082 81 T CA -0.420 61.535 62.100 -0.242 0.000 1.009 81 T CB 1.366 70.077 68.868 -0.261 0.000 1.234 81 T HN 0.501 nan 8.240 nan 0.000 0.526 82 S N 0.608 116.098 115.700 -0.350 0.000 2.632 82 S HA 0.894 5.369 4.470 0.008 0.000 0.289 82 S C -1.569 172.623 174.600 -0.680 0.000 1.115 82 S CA -0.722 57.310 58.200 -0.280 0.000 0.889 82 S CB 1.451 64.574 63.200 -0.128 0.000 1.116 82 S HN 0.580 nan 8.310 nan 0.000 0.486 83 F N 0.378 120.129 119.950 -0.331 0.000 2.596 83 F HA 0.464 4.996 4.527 0.008 0.000 0.311 83 F C 0.498 176.313 175.800 0.025 0.000 1.116 83 F CA -0.558 57.303 58.000 -0.232 0.000 0.957 83 F CB 2.434 41.177 39.000 -0.428 0.000 1.250 83 F HN 0.874 nan 8.300 nan 0.000 0.444 84 T N -1.195 113.491 114.554 0.220 0.000 2.899 84 T HA 0.195 4.550 4.350 0.008 0.000 0.295 84 T C 1.154 175.891 174.700 0.062 0.000 1.033 84 T CA -0.667 61.526 62.100 0.156 0.000 1.084 84 T CB 1.518 70.426 68.868 0.067 0.000 0.979 84 T HN 0.790 nan 8.240 nan 0.000 0.532 85 K N 0.484 120.715 120.400 -0.282 0.000 2.127 85 K HA -0.218 4.106 4.320 0.008 0.000 0.208 85 K C 2.238 178.686 176.600 -0.253 0.000 1.047 85 K CA 1.862 57.702 56.287 -0.745 0.000 0.927 85 K CB -0.083 32.013 32.500 -0.674 0.000 0.716 85 K HN 0.826 nan 8.250 nan 0.000 0.450 86 E N -0.553 119.587 120.200 -0.101 0.000 2.046 86 E HA -0.156 4.199 4.350 0.008 0.000 0.190 86 E C 1.855 178.480 176.600 0.043 0.000 0.982 86 E CA 0.907 57.291 56.400 -0.027 0.000 0.800 86 E CB -0.071 29.620 29.700 -0.014 0.000 0.756 86 E HN 0.420 nan 8.360 nan 0.000 0.449 87 A N 0.366 123.252 122.820 0.110 0.000 1.940 87 A HA -0.216 4.109 4.320 0.008 0.000 0.219 87 A C 1.997 179.756 177.584 0.292 0.000 1.176 87 A CA 1.431 53.594 52.037 0.211 0.000 0.631 87 A CB -0.794 18.357 19.000 0.252 0.000 0.814 87 A HN 0.507 nan 8.150 nan 0.000 0.446 88 Y N 0.475 120.829 120.300 0.089 0.000 2.200 88 Y HA -0.136 4.419 4.550 0.008 0.000 0.290 88 Y C 2.245 178.117 175.900 -0.046 0.000 1.137 88 Y CA 2.071 60.071 58.100 -0.166 0.000 1.163 88 Y CB -0.255 38.098 38.460 -0.178 0.000 0.988 88 Y HN 0.262 nan 8.280 nan 0.000 0.518 89 K N 0.321 120.711 120.400 -0.017 0.000 2.044 89 K HA -0.282 4.043 4.320 0.008 0.000 0.210 89 K C 2.240 178.769 176.600 -0.119 0.000 1.049 89 K CA 2.152 58.391 56.287 -0.082 0.000 0.927 89 K CB -0.233 32.250 32.500 -0.029 0.000 0.713 89 K HN 0.248 nan 8.250 nan 0.000 0.443 90 K N 0.191 120.565 120.400 -0.044 0.000 2.026 90 K HA -0.226 4.099 4.320 0.008 0.000 0.208 90 K C 2.267 178.844 176.600 -0.038 0.000 1.048 90 K CA 1.534 57.807 56.287 -0.022 0.000 0.929 90 K CB -0.299 32.221 32.500 0.033 0.000 0.713 90 K HN 0.164 nan 8.250 nan 0.000 0.439 91 Y N 0.980 121.208 120.300 -0.121 0.000 2.128 91 Y HA -0.233 4.322 4.550 0.008 0.000 0.284 91 Y C 1.914 177.696 175.900 -0.198 0.000 1.154 91 Y CA 1.381 59.407 58.100 -0.122 0.000 1.149 91 Y CB -0.260 38.134 38.460 -0.110 0.000 0.976 91 Y HN 0.071 nan 8.280 nan 0.000 0.505 92 I N 1.088 121.257 120.570 -0.669 0.000 2.394 92 I HA -0.239 3.936 4.170 0.008 0.000 0.251 92 I C 2.112 177.990 176.117 -0.399 0.000 1.136 92 I CA 1.399 62.280 61.300 -0.699 0.000 1.425 92 I CB -0.904 36.685 38.000 -0.684 0.000 1.079 92 I HN 0.355 nan 8.210 nan 0.000 0.425 93 K N 0.312 120.543 120.400 -0.282 0.000 2.002 93 K HA -0.186 4.139 4.320 0.008 0.000 0.209 93 K C 1.629 178.124 176.600 -0.174 0.000 1.048 93 K CA 1.653 57.830 56.287 -0.184 0.000 0.930 93 K CB -0.197 32.229 32.500 -0.125 0.000 0.714 93 K HN 0.346 nan 8.250 nan 0.000 0.438 94 D N -0.017 120.275 120.400 -0.179 0.000 2.144 94 D HA -0.172 4.473 4.640 0.008 0.000 0.200 94 D C 1.832 178.032 176.300 -0.167 0.000 0.978 94 D CA 0.988 54.906 54.000 -0.136 0.000 0.833 94 D CB -0.316 40.436 40.800 -0.080 0.000 0.961 94 D HN 0.202 nan 8.370 nan 0.000 0.470 95 Y N 0.993 121.040 120.300 -0.421 0.000 2.181 95 Y HA -0.197 4.358 4.550 0.008 0.000 0.288 95 Y C 2.416 178.175 175.900 -0.235 0.000 1.146 95 Y CA 1.224 59.084 58.100 -0.400 0.000 1.164 95 Y CB -0.229 37.797 38.460 -0.723 0.000 0.982 95 Y HN -0.196 nan 8.280 nan 0.000 0.515 96 M N 0.327 119.787 119.600 -0.233 0.000 2.080 96 M HA -0.257 4.228 4.480 0.008 0.000 0.260 96 M C 2.021 178.255 176.300 -0.109 0.000 1.068 96 M CA 1.815 57.025 55.300 -0.150 0.000 1.109 96 M CB -0.241 32.269 32.600 -0.149 0.000 1.342 96 M HN -0.037 nan 8.290 nan 0.000 0.405 97 K N -0.116 120.205 120.400 -0.131 0.000 2.057 97 K HA -0.087 4.238 4.320 0.008 0.000 0.207 97 K C 2.139 178.660 176.600 -0.132 0.000 1.049 97 K CA 1.858 58.085 56.287 -0.100 0.000 0.931 97 K CB -1.168 31.281 32.500 -0.085 0.000 0.714 97 K HN 0.571 nan 8.250 nan 0.000 0.440 98 S N 1.421 117.004 115.700 -0.194 0.000 2.368 98 S HA -0.099 4.376 4.470 0.008 0.000 0.225 98 S C 2.080 176.524 174.600 -0.261 0.000 1.030 98 S CA 0.939 59.017 58.200 -0.205 0.000 0.999 98 S CB -0.374 62.703 63.200 -0.205 0.000 0.844 98 S HN 0.045 nan 8.310 nan 0.000 0.459 99 I N 2.530 122.864 120.570 -0.393 0.000 2.252 99 I HA -0.084 4.091 4.170 0.008 0.000 0.245 99 I C 2.628 178.529 176.117 -0.360 0.000 1.102 99 I CA 1.328 62.359 61.300 -0.447 0.000 1.385 99 I CB -1.256 36.359 38.000 -0.642 0.000 1.064 99 I HN 0.407 nan 8.210 nan 0.000 0.414 100 K N 1.057 121.340 120.400 -0.195 0.000 2.044 100 K HA -0.198 4.127 4.320 0.008 0.000 0.210 100 K C 2.165 178.702 176.600 -0.105 0.000 1.049 100 K CA 1.918 58.153 56.287 -0.087 0.000 0.927 100 K CB -0.455 32.051 32.500 0.011 0.000 0.713 100 K HN 0.371 nan 8.250 nan 0.000 0.443 101 G N 1.484 110.222 108.800 -0.104 0.000 2.440 101 G HA2 -0.247 3.718 3.960 0.008 0.000 0.218 101 G HA3 -0.247 3.718 3.960 0.008 0.000 0.218 101 G C 1.438 176.283 174.900 -0.092 0.000 1.154 101 G CA 0.672 45.722 45.100 -0.084 0.000 0.767 101 G HN 0.208 nan 8.290 nan 0.000 0.552 102 K N 0.195 120.519 120.400 -0.127 0.000 2.057 102 K HA 0.110 4.435 4.320 0.008 0.000 0.206 102 K C 2.550 179.079 176.600 -0.118 0.000 1.050 102 K CA 0.497 56.714 56.287 -0.118 0.000 0.935 102 K CB -0.570 31.844 32.500 -0.143 0.000 0.715 102 K HN 0.353 nan 8.250 nan 0.000 0.439 103 L N 0.924 122.051 121.223 -0.160 0.000 2.093 103 L HA -0.145 4.200 4.340 0.008 0.000 0.208 103 L C 2.221 179.042 176.870 -0.081 0.000 1.085 103 L CA 1.126 55.882 54.840 -0.141 0.000 0.755 103 L CB -0.345 41.594 42.059 -0.201 0.000 0.904 103 L HN 0.228 nan 8.230 nan 0.000 0.435 104 E N 0.138 120.297 120.200 -0.068 0.000 2.160 104 E HA -0.249 4.106 4.350 0.008 0.000 0.195 104 E C 1.820 178.399 176.600 -0.036 0.000 0.991 104 E CA 1.476 57.852 56.400 -0.041 0.000 0.810 104 E CB 0.051 29.729 29.700 -0.035 0.000 0.742 104 E HN 0.641 nan 8.360 nan 0.000 0.466 105 E N -0.162 120.014 120.200 -0.041 0.000 2.452 105 E HA -0.050 4.305 4.350 0.008 0.000 0.197 105 E C 1.559 178.141 176.600 -0.030 0.000 1.022 105 E CA 0.235 56.616 56.400 -0.032 0.000 0.890 105 E CB 0.258 29.940 29.700 -0.030 0.000 0.918 105 E HN 0.225 nan 8.360 nan 0.000 0.496 106 Q N 0.256 120.032 119.800 -0.039 0.000 2.606 106 Q HA 0.278 4.623 4.340 0.008 0.000 0.215 106 Q C 0.446 176.428 176.000 -0.031 0.000 0.908 106 Q CA 0.151 55.934 55.803 -0.035 0.000 0.908 106 Q CB 0.924 29.637 28.738 -0.042 0.000 1.120 106 Q HN -0.065 nan 8.270 nan 0.000 0.628 107 R N 0.797 121.274 120.500 -0.039 0.000 2.629 107 R HA 0.230 4.575 4.340 0.008 0.000 0.275 107 R C -2.361 173.924 176.300 -0.025 0.000 1.719 107 R CA -1.360 54.723 56.100 -0.028 0.000 1.472 107 R CB 1.390 31.673 30.300 -0.028 0.000 1.237 107 R HN 0.036 nan 8.270 nan 0.000 0.589 108 P HA -0.217 nan 4.420 nan 0.000 0.220 108 P C 1.015 178.316 177.300 0.002 0.000 1.148 108 P CA 1.019 64.113 63.100 -0.010 0.000 0.803 108 P CB 0.352 32.048 31.700 -0.007 0.000 0.782 109 E N -0.189 120.013 120.200 0.005 0.000 2.482 109 E HA -0.132 4.223 4.350 0.008 0.000 0.196 109 E C 1.753 178.369 176.600 0.026 0.000 1.047 109 E CA 0.764 57.173 56.400 0.015 0.000 0.869 109 E CB -0.304 29.403 29.700 0.013 0.000 0.836 109 E HN 0.106 nan 8.360 nan 0.000 0.520 110 R N 0.721 121.235 120.500 0.023 0.000 2.237 110 R HA 0.151 4.496 4.340 0.008 0.000 0.195 110 R C 2.006 178.357 176.300 0.084 0.000 0.956 110 R CA 0.589 56.715 56.100 0.043 0.000 1.029 110 R CB -0.548 29.758 30.300 0.011 0.000 0.972 110 R HN 0.020 nan 8.270 nan 0.000 0.493 111 V N 1.684 121.633 119.914 0.058 0.000 2.252 111 V HA -0.321 3.804 4.120 0.008 0.000 0.249 111 V C 2.410 178.589 176.094 0.142 0.000 1.056 111 V CA 2.357 64.718 62.300 0.102 0.000 1.022 111 V CB -0.586 31.265 31.823 0.047 0.000 0.641 111 V HN 0.402 nan 8.190 nan 0.000 0.445 112 K N 0.674 121.124 120.400 0.083 0.000 1.978 112 K HA -0.175 4.150 4.320 0.008 0.000 0.214 112 K C -0.046 176.595 176.600 0.068 0.000 1.049 112 K CA 2.211 58.534 56.287 0.061 0.000 0.939 112 K CB -1.345 31.178 32.500 0.038 0.000 0.721 112 K HN 0.444 nan 8.250 nan 0.000 0.441 113 P HA -0.135 nan 4.420 nan 0.000 0.226 113 P C 1.342 178.706 177.300 0.108 0.000 1.153 113 P CA 0.891 64.037 63.100 0.077 0.000 0.777 113 P CB -0.155 31.592 31.700 0.079 0.000 0.794 114 F N 1.118 121.074 119.950 0.009 0.000 2.084 114 F HA -0.127 4.405 4.527 0.008 0.000 0.296 114 F C 2.203 177.998 175.800 -0.007 0.000 1.111 114 F CA 1.534 59.539 58.000 0.007 0.000 1.224 114 F CB -0.787 38.206 39.000 -0.010 0.000 0.991 114 F HN -0.306 nan 8.300 nan 0.000 0.471 115 M N 0.287 119.771 119.600 -0.194 0.000 2.108 115 M HA -0.177 4.308 4.480 0.008 0.000 0.261 115 M C 2.105 178.269 176.300 -0.226 0.000 1.066 115 M CA 2.004 57.129 55.300 -0.291 0.000 1.107 115 M CB -1.917 30.632 32.600 -0.084 0.000 1.356 115 M HN 0.169 nan 8.290 nan 0.000 0.406 116 T N 0.716 115.202 114.554 -0.114 0.000 2.607 116 T HA -0.138 4.217 4.350 0.008 0.000 0.267 116 T C 1.881 176.531 174.700 -0.083 0.000 1.049 116 T CA 1.973 64.030 62.100 -0.071 0.000 1.162 116 T CB -0.938 67.916 68.868 -0.024 0.000 0.863 116 T HN 0.607 nan 8.240 nan 0.000 0.424 117 G N 0.863 109.612 108.800 -0.084 0.000 2.408 117 G HA2 0.004 3.969 3.960 0.008 0.000 0.217 117 G HA3 0.004 3.969 3.960 0.008 0.000 0.217 117 G C 1.843 176.691 174.900 -0.086 0.000 1.150 117 G CA 0.919 45.989 45.100 -0.050 0.000 0.776 117 G HN 0.597 nan 8.290 nan 0.000 0.542 118 A N 1.246 123.907 122.820 -0.266 0.000 1.902 118 A HA 0.259 4.584 4.320 0.008 0.000 0.217 118 A C 2.808 180.296 177.584 -0.161 0.000 1.181 118 A CA 2.247 54.092 52.037 -0.320 0.000 0.623 118 A CB -0.790 17.720 19.000 -0.817 0.000 0.818 118 A HN 0.778 nan 8.150 nan 0.000 0.443 119 A N -0.617 122.108 122.820 -0.158 0.000 1.972 119 A HA -0.122 4.203 4.320 0.008 0.000 0.219 119 A C 1.957 179.535 177.584 -0.011 0.000 1.169 119 A CA 2.076 54.066 52.037 -0.078 0.000 0.635 119 A CB -0.395 18.558 19.000 -0.077 0.000 0.810 119 A HN 0.528 nan 8.150 nan 0.000 0.446 120 E N -0.602 119.595 120.200 -0.003 0.000 2.072 120 E HA -0.176 4.179 4.350 0.008 0.000 0.190 120 E C 2.143 178.796 176.600 0.089 0.000 0.982 120 E CA 1.476 57.898 56.400 0.037 0.000 0.803 120 E CB -0.203 29.510 29.700 0.022 0.000 0.755 120 E HN 0.575 nan 8.360 nan 0.000 0.453 121 Q N -0.092 119.768 119.800 0.099 0.000 2.079 121 Q HA -0.057 4.288 4.340 0.008 0.000 0.200 121 Q C 1.864 178.005 176.000 0.235 0.000 0.974 121 Q CA 1.266 57.175 55.803 0.175 0.000 0.840 121 Q CB -0.206 28.672 28.738 0.233 0.000 0.898 121 Q HN 0.306 nan 8.270 nan 0.000 0.430 122 I N 0.770 121.452 120.570 0.187 0.000 2.163 122 I HA -0.300 3.875 4.170 0.008 0.000 0.243 122 I C 1.988 178.226 176.117 0.200 0.000 1.085 122 I CA 1.652 63.073 61.300 0.202 0.000 1.347 122 I CB -1.132 36.928 38.000 0.099 0.000 1.044 122 I HN 0.300 nan 8.210 nan 0.000 0.408 123 K N -0.405 120.086 120.400 0.152 0.000 2.103 123 K HA -0.246 4.079 4.320 0.008 0.000 0.207 123 K C 2.193 178.897 176.600 0.172 0.000 1.048 123 K CA 1.628 57.996 56.287 0.135 0.000 0.930 123 K CB -0.404 32.156 32.500 0.100 0.000 0.716 123 K HN 0.398 nan 8.250 nan 0.000 0.444 124 H N 0.908 120.050 119.070 0.120 0.000 2.357 124 H HA -0.043 4.518 4.556 0.008 0.000 0.301 124 H C 1.885 177.331 175.328 0.196 0.000 1.082 124 H CA 1.403 57.532 56.048 0.135 0.000 1.342 124 H CB 0.150 29.984 29.762 0.119 0.000 1.389 124 H HN 0.006 nan 8.280 nan 0.000 0.511 125 I N 0.469 121.205 120.570 0.276 0.000 2.226 125 I HA -0.237 3.938 4.170 0.008 0.000 0.245 125 I C 2.306 178.616 176.117 0.323 0.000 1.100 125 I CA 1.152 62.608 61.300 0.259 0.000 1.374 125 I CB -1.010 37.109 38.000 0.198 0.000 1.057 125 I HN 0.389 nan 8.210 nan 0.000 0.413 126 L N 0.405 121.794 121.223 0.277 0.000 2.156 126 L HA -0.107 4.238 4.340 0.008 0.000 0.208 126 L C 2.757 179.734 176.870 0.178 0.000 1.095 126 L CA 1.035 56.022 54.840 0.245 0.000 0.770 126 L CB -0.680 41.461 42.059 0.136 0.000 0.914 126 L HN 0.152 nan 8.230 nan 0.000 0.439 127 A N 0.124 123.003 122.820 0.098 0.000 1.933 127 A HA -0.135 4.190 4.320 0.008 0.000 0.218 127 A C 1.557 179.146 177.584 0.009 0.000 1.175 127 A CA 1.410 53.464 52.037 0.029 0.000 0.628 127 A CB -0.338 18.650 19.000 -0.021 0.000 0.814 127 A HN 0.502 nan 8.150 nan 0.000 0.444 128 N N -1.275 117.420 118.700 -0.009 0.000 2.389 128 N HA 0.134 4.879 4.740 0.008 0.000 0.260 128 N C 0.402 175.918 175.510 0.010 0.000 1.191 128 N CA -0.184 52.825 53.050 -0.068 0.000 0.885 128 N CB 0.239 38.589 38.487 -0.227 0.000 1.162 128 N HN 0.436 nan 8.380 nan 0.000 0.512 129 F N 2.121 122.096 119.950 0.042 0.000 2.192 129 F HA -0.169 4.363 4.527 0.008 0.000 0.301 129 F C 2.181 178.037 175.800 0.094 0.000 1.079 129 F CA 1.496 59.581 58.000 0.142 0.000 1.303 129 F CB 0.371 39.432 39.000 0.102 0.000 1.024 129 F HN -0.111 nan 8.300 nan 0.000 0.494 130 K N 0.405 120.826 120.400 0.035 0.000 2.432 130 K HA -0.000 4.325 4.320 0.008 0.000 0.196 130 K C 1.254 177.724 176.600 -0.217 0.000 1.038 130 K CA 0.587 56.845 56.287 -0.049 0.000 0.986 130 K CB -0.350 32.172 32.500 0.037 0.000 0.782 130 K HN 0.173 nan 8.250 nan 0.000 0.485 131 N N -0.125 118.337 118.700 -0.398 0.000 2.461 131 N HA -0.053 4.692 4.740 0.008 0.000 0.188 131 N C -0.653 174.455 175.510 -0.669 0.000 1.134 131 N CA 0.484 53.214 53.050 -0.533 0.000 0.878 131 N CB 0.200 38.297 38.487 -0.650 0.000 0.972 131 N HN 0.120 nan 8.380 nan 0.000 0.456 132 Y N 0.580 120.607 120.300 -0.455 0.000 2.487 132 Y HA 0.418 4.973 4.550 0.008 0.000 0.337 132 Y C 0.593 175.981 175.900 -0.854 0.000 1.076 132 Y CA -0.796 56.880 58.100 -0.706 0.000 1.115 132 Y CB 1.225 39.104 38.460 -0.969 0.000 1.235 132 Y HN -0.237 nan 8.280 nan 0.000 0.468 133 Q N 1.166 120.619 119.800 -0.577 0.000 2.297 133 Q HA 0.605 4.950 4.340 0.008 0.000 0.268 133 Q C -1.751 173.810 176.000 -0.733 0.000 1.045 133 Q CA -0.909 54.569 55.803 -0.541 0.000 0.861 133 Q CB 2.004 30.688 28.738 -0.089 0.000 1.344 133 Q HN 0.546 nan 8.270 nan 0.000 0.452 134 F N 0.969 120.787 119.950 -0.220 0.000 2.507 134 F HA 0.556 5.088 4.527 0.008 0.000 0.325 134 F C -0.778 174.781 175.800 -0.402 0.000 1.116 134 F CA -0.579 57.328 58.000 -0.154 0.000 0.930 134 F CB 1.096 40.117 39.000 0.035 0.000 1.146 134 F HN 0.340 nan 8.300 nan 0.000 0.447 135 F N 3.746 123.750 119.950 0.090 0.000 2.561 135 F HA 0.660 5.192 4.527 0.008 0.000 0.313 135 F C -0.101 175.739 175.800 0.067 0.000 1.126 135 F CA -1.125 56.904 58.000 0.048 0.000 0.918 135 F CB 1.844 40.835 39.000 -0.016 0.000 1.199 135 F HN 0.300 nan 8.300 nan 0.000 0.444 136 I N -0.422 120.290 120.570 0.237 0.000 3.133 136 I HA 0.951 5.126 4.170 0.008 0.000 0.311 136 I C 0.409 176.658 176.117 0.220 0.000 1.072 136 I CA -1.205 60.210 61.300 0.192 0.000 1.015 136 I CB 1.464 39.533 38.000 0.115 0.000 1.233 136 I HN 0.613 nan 8.210 nan 0.000 0.473 137 G N 0.638 109.557 108.800 0.199 0.000 2.636 137 G HA2 0.075 4.040 3.960 0.008 0.000 0.246 137 G HA3 0.075 4.040 3.960 0.008 0.000 0.246 137 G C 0.412 175.414 174.900 0.171 0.000 1.216 137 G CA -0.211 45.007 45.100 0.197 0.000 0.854 137 G HN 0.946 nan 8.290 nan 0.000 0.572 138 E N 0.084 120.389 120.200 0.175 0.000 2.130 138 E HA -0.198 4.157 4.350 0.008 0.000 0.196 138 E C 1.933 178.595 176.600 0.104 0.000 0.998 138 E CA 1.280 57.769 56.400 0.149 0.000 0.806 138 E CB 0.049 29.832 29.700 0.138 0.000 0.738 138 E HN 0.481 nan 8.360 nan 0.000 0.459 139 N N 0.020 118.779 118.700 0.098 0.000 2.381 139 N HA -0.118 4.627 4.740 0.008 0.000 0.182 139 N C 0.471 176.024 175.510 0.072 0.000 1.025 139 N CA 0.965 54.063 53.050 0.079 0.000 0.888 139 N CB -0.051 38.487 38.487 0.084 0.000 0.965 139 N HN 0.243 nan 8.380 nan 0.000 0.438 140 M N -0.192 119.458 119.600 0.082 0.000 2.427 140 M HA -0.200 4.285 4.480 0.008 0.000 0.204 140 M C -0.397 175.940 176.300 0.062 0.000 0.413 140 M CA 0.033 55.372 55.300 0.066 0.000 0.507 140 M CB -1.786 30.840 32.600 0.044 0.000 1.823 140 M HN 0.058 nan 8.290 nan 0.000 0.859 141 N N 1.738 120.486 118.700 0.080 0.000 2.452 141 N HA 0.203 4.947 4.740 0.008 0.000 0.266 141 N C -1.539 174.035 175.510 0.106 0.000 1.175 141 N CA -1.460 51.642 53.050 0.086 0.000 0.945 141 N CB 1.088 39.629 38.487 0.090 0.000 1.063 141 N HN 0.045 nan 8.380 nan 0.000 0.472 142 P HA -0.018 nan 4.420 nan 0.000 0.220 142 P C 0.129 177.578 177.300 0.249 0.000 1.148 142 P CA 0.925 64.102 63.100 0.128 0.000 0.803 142 P CB 0.418 32.180 31.700 0.104 0.000 0.782 143 D N -0.946 119.587 120.400 0.223 0.000 2.317 143 D HA 0.038 4.683 4.640 0.008 0.000 0.211 143 D C 1.491 178.008 176.300 0.361 0.000 0.966 143 D CA 0.552 54.715 54.000 0.271 0.000 0.876 143 D CB -0.710 40.182 40.800 0.153 0.000 0.927 143 D HN 0.081 nan 8.370 nan 0.000 0.519 144 G N 0.153 109.127 108.800 0.289 0.000 2.712 144 G HA2 0.158 4.123 3.960 0.008 0.000 0.258 144 G HA3 0.158 4.123 3.960 0.008 0.000 0.258 144 G C 0.147 175.244 174.900 0.328 0.000 1.241 144 G CA -0.576 44.698 45.100 0.289 0.000 0.923 144 G HN 0.078 nan 8.290 nan 0.000 0.548 145 M N -0.475 119.287 119.600 0.269 0.000 2.240 145 M HA 0.331 4.816 4.480 0.008 0.000 0.333 145 M C -0.747 175.617 176.300 0.107 0.000 1.110 145 M CA -0.114 55.230 55.300 0.072 0.000 1.173 145 M CB 0.934 33.700 32.600 0.278 0.000 1.458 145 M HN 0.108 nan 8.290 nan 0.000 0.458 146 V N 4.404 124.361 119.914 0.072 0.000 2.304 146 V HA 0.433 4.558 4.120 0.008 0.000 0.278 146 V C 0.066 176.177 176.094 0.030 0.000 1.018 146 V CA -0.875 61.486 62.300 0.101 0.000 0.814 146 V CB 0.749 32.623 31.823 0.086 0.000 1.021 146 V HN 0.962 nan 8.190 nan 0.000 0.440 147 A N 6.485 129.252 122.820 -0.088 0.000 2.440 147 A HA 0.634 4.959 4.320 0.008 0.000 0.251 147 A C -0.357 177.035 177.584 -0.319 0.000 1.089 147 A CA -0.223 51.528 52.037 -0.477 0.000 0.779 147 A CB 0.167 18.672 19.000 -0.826 0.000 1.022 147 A HN 0.615 nan 8.150 nan 0.000 0.492 148 L N 2.931 123.859 121.223 -0.491 0.000 2.275 148 L HA 0.366 4.711 4.340 0.008 0.000 0.288 148 L C -0.204 176.402 176.870 -0.441 0.000 1.046 148 L CA -0.351 54.192 54.840 -0.494 0.000 0.805 148 L CB 0.684 42.301 42.059 -0.737 0.000 1.193 148 L HN 0.688 nan 8.230 nan 0.000 0.426 149 L N 4.171 125.195 121.223 -0.332 0.000 2.272 149 L HA 0.577 4.922 4.340 0.008 0.000 0.289 149 L C -0.547 176.054 176.870 -0.449 0.000 1.032 149 L CA 0.342 54.942 54.840 -0.399 0.000 0.810 149 L CB 1.096 43.026 42.059 -0.216 0.000 1.205 149 L HN 0.567 nan 8.230 nan 0.000 0.422 150 D N 2.887 122.828 120.400 -0.764 0.000 2.531 150 D HA 0.435 5.080 4.640 0.008 0.000 0.244 150 D C -1.548 174.251 176.300 -0.835 0.000 1.090 150 D CA -0.139 53.431 54.000 -0.715 0.000 0.989 150 D CB 1.373 41.766 40.800 -0.679 0.000 1.433 150 D HN 0.347 nan 8.370 nan 0.000 0.492 151 Y N 0.317 120.508 120.300 -0.182 0.000 2.528 151 Y HA 0.480 5.035 4.550 0.008 0.000 0.335 151 Y C 1.320 177.355 175.900 0.225 0.000 1.093 151 Y CA -0.942 57.180 58.100 0.037 0.000 1.134 151 Y CB 1.143 39.588 38.460 -0.025 0.000 1.253 151 Y HN 0.048 nan 8.280 nan 0.000 0.478 152 R N 0.395 121.108 120.500 0.356 0.000 3.038 152 R HA 0.000 4.345 4.340 0.008 0.000 0.263 152 R C 1.248 177.617 176.300 0.116 0.000 1.208 152 R CA -0.147 56.059 56.100 0.177 0.000 1.116 152 R CB 0.061 30.403 30.300 0.071 0.000 1.045 152 R HN 0.862 nan 8.270 nan 0.000 0.549 153 E N 0.804 121.033 120.200 0.048 0.000 2.152 153 E HA -0.160 4.195 4.350 0.008 0.000 0.192 153 E C 0.942 177.556 176.600 0.024 0.000 0.983 153 E CA 1.359 57.776 56.400 0.028 0.000 0.818 153 E CB 0.030 29.734 29.700 0.007 0.000 0.758 153 E HN 0.511 nan 8.360 nan 0.000 0.467 154 D N -1.061 119.356 120.400 0.029 0.000 2.310 154 D HA -0.052 4.593 4.640 0.008 0.000 0.212 154 D C 1.363 177.673 176.300 0.016 0.000 0.965 154 D CA 0.970 54.981 54.000 0.020 0.000 0.879 154 D CB -0.448 40.365 40.800 0.022 0.000 0.921 154 D HN 0.226 nan 8.370 nan 0.000 0.510 155 G N -0.373 108.455 108.800 0.046 0.000 2.179 155 G HA2 -0.280 3.684 3.960 0.008 0.000 0.257 155 G HA3 -0.280 3.684 3.960 0.008 0.000 0.257 155 G C 0.904 175.761 174.900 -0.070 0.000 1.010 155 G CA 1.078 46.177 45.100 -0.000 0.000 0.736 155 G HN 0.995 nan 8.290 nan 0.000 0.513 156 V N -4.886 115.060 119.914 0.055 0.000 3.480 156 V HA 0.435 4.560 4.120 0.008 0.000 0.263 156 V C 0.888 177.109 176.094 0.213 0.000 1.442 156 V CA 1.101 63.432 62.300 0.052 0.000 1.053 156 V CB 0.468 32.298 31.823 0.013 0.000 0.846 156 V HN 0.286 nan 8.190 nan 0.000 0.440 157 T N 5.610 120.306 114.554 0.237 0.000 2.727 157 T HA 0.463 4.818 4.350 0.008 0.000 0.298 157 T C -2.622 172.196 174.700 0.197 0.000 0.942 157 T CA -0.854 61.359 62.100 0.189 0.000 0.997 157 T CB 1.267 70.198 68.868 0.104 0.000 0.917 157 T HN 0.414 nan 8.240 nan 0.000 0.487 158 P HA 0.255 nan 4.420 nan 0.000 0.275 158 P C -1.274 175.924 177.300 -0.171 0.000 1.227 158 P CA -0.426 62.437 63.100 -0.395 0.000 0.781 158 P CB 0.409 31.869 31.700 -0.400 0.000 0.906 159 Y N 0.176 120.255 120.300 -0.368 0.000 2.553 159 Y HA 0.765 5.320 4.550 0.008 0.000 0.347 159 Y C -1.031 174.696 175.900 -0.288 0.000 1.019 159 Y CA -1.507 56.434 58.100 -0.266 0.000 1.032 159 Y CB 1.628 39.981 38.460 -0.179 0.000 1.284 159 Y HN 0.146 nan 8.280 nan 0.000 0.466 160 M N 4.348 123.818 119.600 -0.217 0.000 2.464 160 M HA 0.566 5.051 4.480 0.008 0.000 0.308 160 M C -1.441 174.710 176.300 -0.249 0.000 1.127 160 M CA -0.665 54.422 55.300 -0.354 0.000 0.913 160 M CB 2.732 35.132 32.600 -0.334 0.000 1.689 160 M HN 0.652 nan 8.290 nan 0.000 0.445 161 I N 2.428 122.723 120.570 -0.459 0.000 2.378 161 I HA 0.510 4.685 4.170 0.008 0.000 0.291 161 I C -1.302 174.447 176.117 -0.613 0.000 0.992 161 I CA -0.407 60.682 61.300 -0.352 0.000 1.154 161 I CB 1.078 38.902 38.000 -0.293 0.000 1.315 161 I HN 0.474 nan 8.210 nan 0.000 0.448 162 F N 4.694 124.488 119.950 -0.261 0.000 2.546 162 F HA 0.501 5.033 4.527 0.009 0.000 0.320 162 F C -0.305 175.393 175.800 -0.171 0.000 1.076 162 F CA -0.777 57.131 58.000 -0.152 0.000 0.928 162 F CB 1.274 40.322 39.000 0.079 0.000 1.189 162 F HN 0.144 nan 8.300 nan 0.000 0.465 163 F N 2.376 122.533 119.950 0.345 0.000 2.471 163 F HA 0.230 4.762 4.527 0.008 0.000 0.365 163 F C 1.601 177.589 175.800 0.313 0.000 1.095 163 F CA -0.355 57.842 58.000 0.329 0.000 1.174 163 F CB 0.834 40.083 39.000 0.414 0.000 1.105 163 F HN 0.570 nan 8.300 nan 0.000 0.535 164 K N 2.137 122.775 120.400 0.397 0.000 2.044 164 K HA -0.229 4.096 4.320 0.008 0.000 0.210 164 K C 1.196 177.943 176.600 0.246 0.000 1.049 164 K CA 2.060 58.520 56.287 0.288 0.000 0.927 164 K CB -0.019 32.617 32.500 0.226 0.000 0.713 164 K HN 0.631 nan 8.250 nan 0.000 0.443 165 D N -0.848 119.691 120.400 0.231 0.000 2.350 165 D HA -0.091 4.554 4.640 0.008 0.000 0.216 165 D C 1.428 177.724 176.300 -0.007 0.000 0.968 165 D CA 1.106 55.123 54.000 0.028 0.000 0.894 165 D CB 0.126 40.799 40.800 -0.211 0.000 0.909 165 D HN 0.494 nan 8.370 nan 0.000 0.520 166 G N -0.051 108.857 108.800 0.180 0.000 3.088 166 G HA2 0.235 4.200 3.960 0.008 0.000 0.217 166 G HA3 0.235 4.200 3.960 0.008 0.000 0.217 166 G C 0.555 175.584 174.900 0.216 0.000 1.159 166 G CA -0.185 45.039 45.100 0.207 0.000 0.760 166 G HN 0.105 nan 8.290 nan 0.000 0.550 167 L N 1.088 122.429 121.223 0.197 0.000 2.329 167 L HA 0.509 4.854 4.340 0.008 0.000 0.279 167 L C -0.077 176.853 176.870 0.100 0.000 1.014 167 L CA -0.903 54.036 54.840 0.165 0.000 0.814 167 L CB 1.992 44.182 42.059 0.218 0.000 1.257 167 L HN 0.299 nan 8.230 nan 0.000 0.424 168 E N 3.119 123.349 120.200 0.050 0.000 2.281 168 E HA 0.722 5.077 4.350 0.008 0.000 0.262 168 E C -1.368 175.178 176.600 -0.090 0.000 0.933 168 E CA -0.993 55.406 56.400 -0.002 0.000 0.809 168 E CB 2.525 32.229 29.700 0.007 0.000 1.242 168 E HN 0.423 nan 8.360 nan 0.000 0.418 169 M N 1.077 120.589 119.600 -0.148 0.000 2.598 169 M HA 0.358 4.843 4.480 0.008 0.000 0.317 169 M C -1.125 175.050 176.300 -0.207 0.000 1.179 169 M CA -0.567 54.556 55.300 -0.295 0.000 0.936 169 M CB 2.374 34.745 32.600 -0.382 0.000 1.713 169 M HN 0.618 nan 8.290 nan 0.000 0.460 170 E N 1.046 121.104 120.200 -0.237 0.000 2.311 170 E HA 0.427 4.782 4.350 0.008 0.000 0.281 170 E C -1.769 174.733 176.600 -0.164 0.000 0.905 170 E CA -1.186 55.119 56.400 -0.159 0.000 0.778 170 E CB 1.622 31.253 29.700 -0.115 0.000 1.240 170 E HN 0.606 nan 8.360 nan 0.000 0.410 171 K N 1.731 122.054 120.400 -0.127 0.000 2.130 171 K HA 0.635 4.960 4.320 0.008 0.000 0.268 171 K C -1.044 175.510 176.600 -0.076 0.000 0.983 171 K CA -0.636 55.588 56.287 -0.105 0.000 0.893 171 K CB 1.335 33.781 32.500 -0.089 0.000 1.066 171 K HN 0.577 nan 8.250 nan 0.000 0.450 172 C N 4.057 123.318 119.300 -0.064 0.000 2.379 172 C HA 0.625 5.090 4.460 0.008 0.000 0.323 172 C C -0.420 174.546 174.990 -0.039 0.000 1.262 172 C CA -0.828 58.158 59.018 -0.053 0.000 1.581 172 C CB -0.304 27.407 27.740 -0.048 0.000 2.221 172 C HN 0.781 nan 8.230 nan 0.000 0.497 173 L N 1.288 122.490 121.223 -0.034 0.000 2.350 173 L HA 0.518 4.863 4.340 0.008 0.000 0.260 173 L C 0.121 176.974 176.870 -0.027 0.000 1.015 173 L CA -0.588 54.239 54.840 -0.022 0.000 0.821 173 L CB 1.310 43.364 42.059 -0.008 0.000 1.370 173 L HN 0.659 nan 8.230 nan 0.000 0.416 174 E N 1.773 121.951 120.200 -0.037 0.000 2.558 174 E HA -0.080 4.275 4.350 0.008 0.000 0.255 174 E C -1.133 175.384 176.600 -0.138 0.000 0.968 174 E CA 0.274 56.613 56.400 -0.101 0.000 0.939 174 E CB 0.387 30.043 29.700 -0.073 0.000 0.921 174 E HN 0.404 nan 8.360 nan 0.000 0.477 175 H N 5.090 123.937 119.070 -0.372 0.000 2.600 175 H HA 0.280 4.840 4.556 0.008 0.000 0.357 175 H C -1.196 173.799 175.328 -0.555 0.000 1.106 175 H CA -0.698 55.141 56.048 -0.349 0.000 1.193 175 H CB 0.933 30.557 29.762 -0.231 0.000 1.594 175 H HN 0.612 nan 8.280 nan 0.000 0.526 176 H N 3.677 122.319 119.070 -0.713 0.000 2.538 176 H HA 0.179 4.738 4.556 0.005 0.000 0.353 176 H C -0.087 174.880 175.328 -0.602 0.000 1.109 176 H CA -0.595 55.156 56.048 -0.495 0.000 1.192 176 H CB 1.520 31.145 29.762 -0.228 0.000 1.555 176 H HN 0.739 nan 8.280 nan 0.000 0.518 177 H N 0.000 118.979 119.070 -0.152 0.000 2.539 177 H HA 0.000 4.559 4.556 0.004 0.000 0.296 177 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 177 H CB 0.000 29.779 29.762 0.029 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496