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_C DATA FIRST_RESID 1 DATA SEQUENCE MIIYRDLISH DVMFSDIYKI REIADGLCLE VEGKMVXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXTGV DIVMNHHLQE TSFTKEAYKK YIKDYMKSIK DATA SEQUENCE GKLEEQRPER VKPFMTGAAE QIKHILANFK NYQFFIGENM NPDGMVALLD DATA SEQUENCE YREDGVTPYM IFFKDGLEME KCLEHH 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 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 I N 5.570 126.116 120.570 -0.040 0.000 2.315 2 I HA 0.428 4.746 4.170 0.247 0.000 0.291 2 I C -0.559 175.470 176.117 -0.146 0.000 1.006 2 I CA -0.406 60.813 61.300 -0.134 0.000 1.265 2 I CB 1.247 39.147 38.000 -0.166 0.000 1.387 2 I HN 0.553 nan 8.210 nan 0.000 0.475 3 I N 6.727 127.157 120.570 -0.233 0.000 2.354 3 I HA 0.278 4.597 4.170 0.247 0.000 0.292 3 I C -0.937 174.945 176.117 -0.391 0.000 0.989 3 I CA -0.667 60.511 61.300 -0.203 0.000 1.188 3 I CB 1.040 38.971 38.000 -0.116 0.000 1.342 3 I HN 0.388 nan 8.210 nan 0.000 0.457 4 Y N 6.231 126.227 120.300 -0.508 0.000 2.326 4 Y HA 0.508 5.203 4.550 0.242 0.000 0.337 4 Y C 0.367 175.954 175.900 -0.521 0.000 1.023 4 Y CA -0.610 57.100 58.100 -0.650 0.000 1.143 4 Y CB 0.991 38.644 38.460 -1.345 0.000 1.183 4 Y HN 0.490 nan 8.280 nan 0.000 0.485 5 R N 1.454 121.859 120.500 -0.158 0.000 2.795 5 R HA 0.397 4.886 4.340 0.247 0.000 0.275 5 R C -1.301 175.009 176.300 0.017 0.000 0.981 5 R CA -1.003 55.061 56.100 -0.060 0.000 0.917 5 R CB 1.636 31.927 30.300 -0.014 0.000 1.202 5 R HN 0.521 nan 8.270 nan 0.000 0.469 6 D N 2.169 122.609 120.400 0.066 0.000 2.487 6 D HA -0.058 4.730 4.640 0.247 0.000 0.243 6 D C 0.872 177.180 176.300 0.013 0.000 1.154 6 D CA 0.171 54.227 54.000 0.094 0.000 0.876 6 D CB 1.039 41.907 40.800 0.115 0.000 1.161 6 D HN 0.614 nan 8.370 nan 0.000 0.478 7 L N 4.115 125.351 121.223 0.022 0.000 2.201 7 L HA -0.131 4.358 4.340 0.247 0.000 0.212 7 L C 1.996 178.745 176.870 -0.202 0.000 1.105 7 L CA 0.818 55.633 54.840 -0.042 0.000 0.775 7 L CB 0.086 42.126 42.059 -0.031 0.000 0.913 7 L HN 0.553 nan 8.230 nan 0.000 0.440 8 I N -2.075 118.384 120.570 -0.186 0.000 2.685 8 I HA -0.126 4.192 4.170 0.247 0.000 0.251 8 I C 2.407 178.278 176.117 -0.409 0.000 1.102 8 I CA 0.945 62.100 61.300 -0.240 0.000 1.442 8 I CB 0.005 37.990 38.000 -0.025 0.000 1.194 8 I HN 0.187 nan 8.210 nan 0.000 0.448 9 S N -1.036 114.538 115.700 -0.210 0.000 2.528 9 S HA -0.091 4.528 4.470 0.247 0.000 0.219 9 S C 1.004 175.575 174.600 -0.049 0.000 0.985 9 S CA 0.226 58.373 58.200 -0.088 0.000 0.914 9 S CB -0.260 62.970 63.200 0.051 0.000 0.776 9 S HN 0.479 nan 8.310 nan 0.000 0.526 10 H N 0.178 119.291 119.070 0.071 0.000 3.366 10 H HA -0.112 4.593 4.556 0.249 0.000 0.233 10 H C -0.911 174.447 175.328 0.050 0.000 1.102 10 H CA 1.223 57.298 56.048 0.046 0.000 1.184 10 H CB -2.479 27.300 29.762 0.030 0.000 1.216 10 H HN 0.498 nan 8.280 nan 0.000 0.317 11 D N 0.966 121.448 120.400 0.137 0.000 2.341 11 D HA 0.217 5.005 4.640 0.247 0.000 0.245 11 D C 0.733 177.094 176.300 0.103 0.000 1.106 11 D CA -0.277 53.800 54.000 0.128 0.000 0.905 11 D CB 1.516 42.400 40.800 0.139 0.000 1.202 11 D HN -0.085 nan 8.370 nan 0.000 0.426 12 V N 3.587 123.558 119.914 0.095 0.000 2.446 12 V HA -0.073 4.196 4.120 0.247 0.000 0.276 12 V C 1.271 177.381 176.094 0.026 0.000 1.030 12 V CA 0.062 62.383 62.300 0.034 0.000 1.033 12 V CB 1.062 32.924 31.823 0.064 0.000 0.993 12 V HN 0.487 nan 8.190 nan 0.000 0.477 13 M N 5.613 125.173 119.600 -0.067 0.000 2.325 13 M HA 0.308 4.937 4.480 0.247 0.000 0.265 13 M C 0.099 176.359 176.300 -0.067 0.000 1.094 13 M CA 1.145 56.464 55.300 0.032 0.000 1.161 13 M CB -0.106 32.526 32.600 0.053 0.000 1.358 13 M HN 0.743 nan 8.290 nan 0.000 0.446 14 F N -4.021 115.651 119.950 -0.463 0.000 2.944 14 F HA 0.557 5.229 4.527 0.241 0.000 0.324 14 F C -0.719 174.976 175.800 -0.176 0.000 1.151 14 F CA -1.763 55.870 58.000 -0.612 0.000 0.883 14 F CB -0.037 38.744 39.000 -0.366 0.000 1.341 14 F HN -0.120 nan 8.300 nan 0.000 0.456 15 S N -0.981 114.881 115.700 0.269 0.000 2.726 15 S HA 0.480 5.098 4.470 0.247 0.000 0.308 15 S C -0.373 174.457 174.600 0.384 0.000 1.115 15 S CA -0.061 58.293 58.200 0.256 0.000 0.965 15 S CB 1.559 64.869 63.200 0.182 0.000 1.145 15 S HN 0.854 nan 8.310 nan 0.000 0.532 16 D N -0.135 120.421 120.400 0.260 0.000 2.323 16 D HA -0.010 4.778 4.640 0.247 0.000 0.239 16 D C 1.212 177.546 176.300 0.057 0.000 1.129 16 D CA -0.133 54.008 54.000 0.235 0.000 0.865 16 D CB -0.927 39.999 40.800 0.210 0.000 0.913 16 D HN 0.695 nan 8.370 nan 0.000 0.517 17 I N -3.607 116.889 120.570 -0.123 0.000 3.646 17 I HA 0.198 4.517 4.170 0.247 0.000 0.301 17 I C -0.647 175.191 176.117 -0.465 0.000 1.276 17 I CA -0.363 60.742 61.300 -0.325 0.000 1.254 17 I CB -0.447 37.301 38.000 -0.419 0.000 1.020 17 I HN -0.268 nan 8.210 nan 0.000 0.473 18 Y N 0.517 120.863 120.300 0.076 0.000 2.562 18 Y HA 0.432 5.130 4.550 0.247 0.000 0.343 18 Y C 0.325 176.226 175.900 0.001 0.000 1.025 18 Y CA -1.535 56.579 58.100 0.024 0.000 1.082 18 Y CB 0.678 39.131 38.460 -0.012 0.000 1.264 18 Y HN -0.135 nan 8.280 nan 0.000 0.478 19 K N 2.966 123.453 120.400 0.145 0.000 2.395 19 K HA 0.183 4.652 4.320 0.247 0.000 0.283 19 K C -1.177 175.441 176.600 0.030 0.000 1.068 19 K CA 0.407 56.732 56.287 0.064 0.000 1.039 19 K CB -0.358 32.163 32.500 0.034 0.000 0.924 19 K HN 0.645 nan 8.250 nan 0.000 0.468 20 I N 6.767 127.351 120.570 0.024 0.000 2.355 20 I HA 0.282 4.600 4.170 0.247 0.000 0.288 20 I C -0.007 176.105 176.117 -0.009 0.000 0.999 20 I CA -0.766 60.522 61.300 -0.020 0.000 1.163 20 I CB 1.319 39.317 38.000 -0.003 0.000 1.316 20 I HN 0.555 nan 8.210 nan 0.000 0.454 21 R N 4.329 124.811 120.500 -0.030 0.000 2.670 21 R HA 0.582 5.071 4.340 0.247 0.000 0.289 21 R C -0.914 175.380 176.300 -0.010 0.000 0.965 21 R CA -0.858 55.232 56.100 -0.018 0.000 0.899 21 R CB 2.113 32.391 30.300 -0.036 0.000 1.173 21 R HN 0.466 nan 8.270 nan 0.000 0.456 22 E N 3.661 123.867 120.200 0.010 0.000 2.289 22 E HA 0.297 4.796 4.350 0.247 0.000 0.278 22 E C -0.272 176.335 176.600 0.011 0.000 1.032 22 E CA -0.586 55.829 56.400 0.026 0.000 0.854 22 E CB 0.815 30.542 29.700 0.044 0.000 1.046 22 E HN 0.569 nan 8.360 nan 0.000 0.409 23 I N 0.008 120.586 120.570 0.014 0.000 3.457 23 I HA 0.735 5.053 4.170 0.247 0.000 0.307 23 I C -0.102 176.022 176.117 0.011 0.000 1.138 23 I CA -1.123 60.176 61.300 -0.002 0.000 0.974 23 I CB 1.532 39.516 38.000 -0.026 0.000 1.324 23 I HN 0.560 nan 8.210 nan 0.000 0.485 24 A N 1.870 124.685 122.820 -0.008 0.000 2.640 24 A HA -0.242 4.226 4.320 0.247 0.000 0.300 24 A C 0.649 178.251 177.584 0.030 0.000 1.499 24 A CA 1.349 53.386 52.037 0.001 0.000 0.759 24 A CB -2.275 16.729 19.000 0.007 0.000 1.048 24 A HN 1.270 nan 8.150 nan 0.000 0.450 25 D N -2.967 117.448 120.400 0.024 0.000 2.723 25 D HA 0.005 4.793 4.640 0.247 0.000 0.236 25 D C 1.628 177.962 176.300 0.057 0.000 1.138 25 D CA 3.123 57.144 54.000 0.035 0.000 0.676 25 D CB -1.261 39.558 40.800 0.032 0.000 1.069 25 D HN 2.451 nan 8.370 nan 0.000 0.430 26 G N -1.475 107.363 108.800 0.063 0.000 2.176 26 G HA2 -0.366 3.743 3.960 0.247 0.000 0.253 26 G HA3 -0.366 3.743 3.960 0.247 0.000 0.253 26 G C 0.920 175.896 174.900 0.127 0.000 0.979 26 G CA 0.667 45.819 45.100 0.086 0.000 0.641 26 G HN 0.714 nan 8.290 nan 0.000 0.530 27 L N 0.178 121.483 121.223 0.137 0.000 2.095 27 L HA 0.421 4.909 4.340 0.247 0.000 0.204 27 L C 1.371 178.383 176.870 0.236 0.000 1.080 27 L CA 1.844 56.815 54.840 0.218 0.000 0.759 27 L CB 0.090 42.273 42.059 0.207 0.000 0.914 27 L HN 0.414 nan 8.230 nan 0.000 0.439 28 C N -0.430 118.949 119.300 0.132 0.000 2.561 28 C HA 0.549 5.158 4.460 0.247 0.000 0.319 28 C C -0.155 174.885 174.990 0.082 0.000 1.198 28 C CA -1.314 57.753 59.018 0.080 0.000 1.665 28 C CB 1.378 29.092 27.740 -0.044 0.000 2.258 28 C HN 0.168 nan 8.230 nan 0.000 0.493 29 L N 1.975 123.264 121.223 0.111 0.000 2.309 29 L HA 0.520 5.008 4.340 0.247 0.000 0.282 29 L C 0.116 177.018 176.870 0.053 0.000 1.036 29 L CA -0.065 54.817 54.840 0.070 0.000 0.806 29 L CB 1.111 43.206 42.059 0.059 0.000 1.220 29 L HN 0.686 nan 8.230 nan 0.000 0.429 30 E N 1.975 122.171 120.200 -0.007 0.000 2.166 30 E HA 0.486 4.984 4.350 0.247 0.000 0.275 30 E C -1.513 175.035 176.600 -0.087 0.000 0.941 30 E CA -0.618 55.778 56.400 -0.007 0.000 0.784 30 E CB 2.034 31.716 29.700 -0.029 0.000 1.115 30 E HN 0.271 nan 8.360 nan 0.000 0.399 31 V N 4.425 124.278 119.914 -0.101 0.000 2.349 31 V HA 0.216 4.484 4.120 0.247 0.000 0.284 31 V C -0.198 175.819 176.094 -0.129 0.000 1.014 31 V CA -0.768 61.397 62.300 -0.226 0.000 0.826 31 V CB 1.352 32.840 31.823 -0.558 0.000 1.009 31 V HN 0.694 nan 8.190 nan 0.000 0.431 32 E N 2.957 123.116 120.200 -0.068 0.000 2.259 32 E HA 0.606 5.104 4.350 0.247 0.000 0.281 32 E C 0.247 176.816 176.600 -0.051 0.000 1.027 32 E CA -0.080 56.304 56.400 -0.028 0.000 0.838 32 E CB 1.459 31.154 29.700 -0.008 0.000 1.066 32 E HN 0.838 nan 8.360 nan 0.000 0.401 33 G N 3.301 112.047 108.800 -0.090 0.000 2.788 33 G HA2 0.457 4.565 3.960 0.247 0.000 0.293 33 G HA3 0.457 4.565 3.960 0.247 0.000 0.293 33 G C -1.125 173.763 174.900 -0.020 0.000 1.305 33 G CA -0.636 44.409 45.100 -0.092 0.000 1.005 33 G HN 0.441 nan 8.290 nan 0.000 0.496 34 K N -0.460 119.946 120.400 0.010 0.000 2.259 34 K HA 0.456 4.925 4.320 0.247 0.000 0.249 34 K C -0.837 175.769 176.600 0.010 0.000 0.942 34 K CA -0.906 55.397 56.287 0.026 0.000 0.816 34 K CB 2.274 34.804 32.500 0.050 0.000 1.155 34 K HN 0.309 nan 8.250 nan 0.000 0.428 35 M N 3.245 122.862 119.600 0.029 0.000 2.143 35 M HA 0.182 4.811 4.480 0.247 0.000 0.348 35 M C -0.924 175.389 176.300 0.022 0.000 1.375 35 M CA -0.040 55.280 55.300 0.032 0.000 1.124 35 M CB 0.572 33.209 32.600 0.062 0.000 1.669 35 M HN 0.447 nan 8.290 nan 0.000 0.469 69 G N 0.701 109.511 108.800 0.017 0.000 2.430 69 G HA2 0.508 4.617 3.960 0.247 0.000 0.300 69 G HA3 0.508 4.617 3.960 0.247 0.000 0.300 69 G C -1.759 173.133 174.900 -0.014 0.000 1.330 69 G CA -0.321 44.789 45.100 0.015 0.000 0.813 69 G HN 0.350 nan 8.290 nan 0.000 0.487 70 V N 2.082 121.962 119.914 -0.057 0.000 2.572 70 V HA 0.172 4.441 4.120 0.247 0.000 0.291 70 V C 1.635 177.654 176.094 -0.124 0.000 1.039 70 V CA 0.614 62.846 62.300 -0.113 0.000 1.055 70 V CB 1.280 32.968 31.823 -0.225 0.000 0.969 70 V HN 0.928 nan 8.190 nan 0.000 0.482 71 D N 4.683 125.030 120.400 -0.088 0.000 2.116 71 D HA -0.250 4.539 4.640 0.247 0.000 0.193 71 D C 1.652 177.896 176.300 -0.092 0.000 0.998 71 D CA 1.657 55.627 54.000 -0.050 0.000 0.836 71 D CB -0.170 40.661 40.800 0.052 0.000 0.951 71 D HN 0.563 nan 8.370 nan 0.000 0.449 72 I N 0.477 120.924 120.570 -0.204 0.000 2.151 72 I HA -0.273 4.045 4.170 0.247 0.000 0.243 72 I C 2.713 178.786 176.117 -0.074 0.000 1.080 72 I CA 0.967 62.139 61.300 -0.213 0.000 1.339 72 I CB -0.360 37.391 38.000 -0.416 0.000 1.039 72 I HN -0.053 nan 8.210 nan 0.000 0.409 73 V N 0.472 120.254 119.914 -0.218 0.000 2.295 73 V HA -0.301 3.968 4.120 0.247 0.000 0.246 73 V C 2.455 178.468 176.094 -0.135 0.000 1.049 73 V CA 2.062 64.220 62.300 -0.235 0.000 1.024 73 V CB -0.482 31.084 31.823 -0.427 0.000 0.648 73 V HN 0.379 nan 8.190 nan 0.000 0.447 74 M N 0.945 120.451 119.600 -0.156 0.000 2.132 74 M HA -0.126 4.503 4.480 0.247 0.000 0.263 74 M C 1.979 178.058 176.300 -0.368 0.000 1.065 74 M CA 2.014 57.203 55.300 -0.184 0.000 1.122 74 M CB -0.574 31.955 32.600 -0.117 0.000 1.365 74 M HN 0.613 nan 8.290 nan 0.000 0.411 75 N N -1.266 117.219 118.700 -0.358 0.000 2.463 75 N HA -0.094 4.794 4.740 0.247 0.000 0.181 75 N C 0.699 175.844 175.510 -0.608 0.000 1.078 75 N CA 0.590 53.347 53.050 -0.489 0.000 0.902 75 N CB -0.063 38.208 38.487 -0.360 0.000 0.970 75 N HN 0.513 nan 8.380 nan 0.000 0.451 76 H N -0.066 118.928 119.070 -0.127 0.000 2.755 76 H HA 0.107 4.812 4.556 0.250 0.000 0.273 76 H C -0.292 175.116 175.328 0.133 0.000 1.055 76 H CA -0.182 55.903 56.048 0.061 0.000 1.191 76 H CB 0.072 29.915 29.762 0.135 0.000 1.536 76 H HN 0.361 nan 8.280 nan 0.000 0.529 77 H N -0.130 119.024 119.070 0.141 0.000 2.770 77 H HA -0.135 4.569 4.556 0.247 0.000 0.309 77 H C -0.217 175.206 175.328 0.159 0.000 1.206 77 H CA 0.175 56.297 56.048 0.124 0.000 1.147 77 H CB -2.347 27.477 29.762 0.104 0.000 1.422 77 H HN 0.265 nan 8.280 nan 0.000 0.420 78 L N 0.904 122.262 121.223 0.225 0.000 2.367 78 L HA 0.145 4.633 4.340 0.247 0.000 0.275 78 L C 0.722 177.806 176.870 0.357 0.000 1.129 78 L CA -0.145 54.859 54.840 0.273 0.000 0.839 78 L CB 0.535 42.722 42.059 0.214 0.000 1.133 78 L HN 0.238 nan 8.230 nan 0.000 0.453 79 Q N 3.021 123.014 119.800 0.322 0.000 2.257 79 Q HA 0.251 4.739 4.340 0.247 0.000 0.255 79 Q C -0.436 175.643 176.000 0.132 0.000 0.920 79 Q CA -0.282 55.658 55.803 0.229 0.000 0.927 79 Q CB 1.871 30.683 28.738 0.124 0.000 1.229 79 Q HN 0.482 nan 8.270 nan 0.000 0.433 80 E N 1.024 121.185 120.200 -0.065 0.000 2.373 80 E HA 0.217 4.716 4.350 0.247 0.000 0.267 80 E C -0.653 175.761 176.600 -0.311 0.000 1.032 80 E CA 0.199 56.257 56.400 -0.571 0.000 0.889 80 E CB 0.877 30.244 29.700 -0.554 0.000 0.984 80 E HN 0.475 nan 8.360 nan 0.000 0.425 81 T N 1.321 115.681 114.554 -0.324 0.000 2.838 81 T HA 0.538 5.036 4.350 0.247 0.000 0.292 81 T C -1.217 173.374 174.700 -0.183 0.000 1.113 81 T CA -0.422 61.531 62.100 -0.245 0.000 1.008 81 T CB 1.348 70.050 68.868 -0.277 0.000 1.259 81 T HN 0.512 nan 8.240 nan 0.000 0.520 82 S N 0.593 116.099 115.700 -0.323 0.000 2.599 82 S HA 0.886 5.504 4.470 0.247 0.000 0.287 82 S C -1.614 172.638 174.600 -0.580 0.000 1.105 82 S CA -0.716 57.358 58.200 -0.211 0.000 0.899 82 S CB 1.454 64.601 63.200 -0.087 0.000 1.100 82 S HN 0.562 nan 8.310 nan 0.000 0.482 83 F N 0.495 120.353 119.950 -0.153 0.000 2.596 83 F HA 0.493 5.173 4.527 0.255 0.000 0.311 83 F C 0.499 176.372 175.800 0.123 0.000 1.116 83 F CA -0.564 57.385 58.000 -0.086 0.000 0.957 83 F CB 2.537 41.410 39.000 -0.213 0.000 1.250 83 F HN 0.860 nan 8.300 nan 0.000 0.444 84 T N -1.105 113.613 114.554 0.273 0.000 2.899 84 T HA 0.232 4.730 4.350 0.247 0.000 0.295 84 T C 1.108 175.842 174.700 0.058 0.000 1.033 84 T CA -0.700 61.504 62.100 0.174 0.000 1.084 84 T CB 1.579 70.498 68.868 0.084 0.000 0.979 84 T HN 0.736 nan 8.240 nan 0.000 0.532 85 K N 0.562 120.811 120.400 -0.253 0.000 2.107 85 K HA -0.242 4.226 4.320 0.247 0.000 0.211 85 K C 2.249 178.711 176.600 -0.229 0.000 1.049 85 K CA 2.097 58.007 56.287 -0.628 0.000 0.927 85 K CB -0.122 32.069 32.500 -0.516 0.000 0.714 85 K HN 0.881 nan 8.250 nan 0.000 0.452 86 E N -0.388 119.762 120.200 -0.084 0.000 2.017 86 E HA -0.199 4.299 4.350 0.247 0.000 0.193 86 E C 1.846 178.475 176.600 0.048 0.000 0.997 86 E CA 1.154 57.545 56.400 -0.016 0.000 0.804 86 E CB -0.155 29.544 29.700 -0.001 0.000 0.757 86 E HN 0.381 nan 8.360 nan 0.000 0.448 87 A N 0.083 122.975 122.820 0.120 0.000 2.019 87 A HA -0.197 4.272 4.320 0.247 0.000 0.219 87 A C 1.996 179.741 177.584 0.267 0.000 1.164 87 A CA 1.386 53.550 52.037 0.211 0.000 0.644 87 A CB -0.808 18.352 19.000 0.266 0.000 0.805 87 A HN 0.593 nan 8.150 nan 0.000 0.449 88 Y N 0.543 120.873 120.300 0.049 0.000 2.200 88 Y HA -0.139 4.559 4.550 0.247 0.000 0.290 88 Y C 2.223 178.076 175.900 -0.079 0.000 1.137 88 Y CA 2.075 60.028 58.100 -0.245 0.000 1.163 88 Y CB -0.199 38.078 38.460 -0.305 0.000 0.988 88 Y HN 0.260 nan 8.280 nan 0.000 0.518 89 K N 0.312 120.702 120.400 -0.017 0.000 2.032 89 K HA -0.263 4.205 4.320 0.247 0.000 0.209 89 K C 2.234 178.769 176.600 -0.108 0.000 1.048 89 K CA 1.988 58.232 56.287 -0.072 0.000 0.927 89 K CB -0.231 32.256 32.500 -0.021 0.000 0.712 89 K HN 0.228 nan 8.250 nan 0.000 0.441 90 K N 0.327 120.704 120.400 -0.038 0.000 2.032 90 K HA -0.235 4.234 4.320 0.247 0.000 0.209 90 K C 2.272 178.850 176.600 -0.037 0.000 1.048 90 K CA 1.609 57.886 56.287 -0.018 0.000 0.927 90 K CB -0.260 32.263 32.500 0.038 0.000 0.712 90 K HN 0.169 nan 8.250 nan 0.000 0.441 91 Y N 0.932 121.149 120.300 -0.139 0.000 2.145 91 Y HA -0.214 4.490 4.550 0.257 0.000 0.286 91 Y C 1.900 177.664 175.900 -0.226 0.000 1.145 91 Y CA 1.275 59.283 58.100 -0.154 0.000 1.148 91 Y CB -0.217 38.134 38.460 -0.182 0.000 0.981 91 Y HN 0.039 nan 8.280 nan 0.000 0.507 92 I N 0.897 121.045 120.570 -0.703 0.000 2.315 92 I HA -0.240 4.078 4.170 0.247 0.000 0.248 92 I C 2.078 177.960 176.117 -0.392 0.000 1.117 92 I CA 1.385 62.263 61.300 -0.704 0.000 1.404 92 I CB -0.888 36.741 38.000 -0.619 0.000 1.071 92 I HN 0.279 nan 8.210 nan 0.000 0.419 93 K N 0.387 120.624 120.400 -0.272 0.000 2.026 93 K HA -0.172 4.297 4.320 0.247 0.000 0.208 93 K C 1.745 178.245 176.600 -0.166 0.000 1.048 93 K CA 1.259 57.440 56.287 -0.175 0.000 0.929 93 K CB -0.597 31.832 32.500 -0.118 0.000 0.713 93 K HN 0.345 nan 8.250 nan 0.000 0.439 94 D N 0.046 120.342 120.400 -0.174 0.000 2.097 94 D HA -0.181 4.607 4.640 0.247 0.000 0.195 94 D C 1.939 178.147 176.300 -0.154 0.000 0.989 94 D CA 0.994 54.914 54.000 -0.133 0.000 0.827 94 D CB -0.249 40.500 40.800 -0.086 0.000 0.966 94 D HN 0.156 nan 8.370 nan 0.000 0.456 95 Y N 1.101 121.148 120.300 -0.422 0.000 2.128 95 Y HA -0.220 4.485 4.550 0.258 0.000 0.284 95 Y C 2.498 178.267 175.900 -0.219 0.000 1.154 95 Y CA 1.519 59.382 58.100 -0.396 0.000 1.149 95 Y CB -0.467 37.568 38.460 -0.708 0.000 0.976 95 Y HN -0.124 nan 8.280 nan 0.000 0.505 96 M N -0.212 119.246 119.600 -0.237 0.000 2.108 96 M HA -0.274 4.355 4.480 0.247 0.000 0.261 96 M C 2.099 178.342 176.300 -0.094 0.000 1.066 96 M CA 1.717 56.943 55.300 -0.123 0.000 1.107 96 M CB -0.142 32.379 32.600 -0.132 0.000 1.356 96 M HN 0.067 nan 8.290 nan 0.000 0.406 97 K N -0.042 120.284 120.400 -0.123 0.000 2.026 97 K HA -0.096 4.372 4.320 0.247 0.000 0.208 97 K C 2.072 178.600 176.600 -0.121 0.000 1.048 97 K CA 2.017 58.247 56.287 -0.095 0.000 0.929 97 K CB -0.902 31.550 32.500 -0.080 0.000 0.713 97 K HN 0.464 nan 8.250 nan 0.000 0.439 98 S N 0.847 116.448 115.700 -0.164 0.000 2.453 98 S HA -0.005 4.614 4.470 0.247 0.000 0.231 98 S C 2.011 176.465 174.600 -0.243 0.000 1.005 98 S CA 0.437 58.538 58.200 -0.165 0.000 0.949 98 S CB -0.171 62.953 63.200 -0.125 0.000 0.774 98 S HN 0.043 nan 8.310 nan 0.000 0.510 99 I N 2.247 122.585 120.570 -0.387 0.000 2.353 99 I HA -0.007 4.311 4.170 0.247 0.000 0.248 99 I C 2.574 178.465 176.117 -0.376 0.000 1.119 99 I CA 1.144 62.139 61.300 -0.509 0.000 1.417 99 I CB -1.001 36.459 38.000 -0.901 0.000 1.078 99 I HN 0.385 nan 8.210 nan 0.000 0.421 100 K N 1.167 121.447 120.400 -0.200 0.000 2.063 100 K HA -0.163 4.306 4.320 0.247 0.000 0.208 100 K C 2.134 178.677 176.600 -0.095 0.000 1.048 100 K CA 1.704 57.942 56.287 -0.081 0.000 0.928 100 K CB -0.334 32.169 32.500 0.005 0.000 0.713 100 K HN 0.330 nan 8.250 nan 0.000 0.442 101 G N 1.402 110.141 108.800 -0.102 0.000 2.421 101 G HA2 -0.233 3.875 3.960 0.247 0.000 0.216 101 G HA3 -0.233 3.875 3.960 0.247 0.000 0.216 101 G C 1.320 176.168 174.900 -0.088 0.000 1.171 101 G CA 0.595 45.646 45.100 -0.080 0.000 0.775 101 G HN 0.186 nan 8.290 nan 0.000 0.543 102 K N 0.345 120.673 120.400 -0.121 0.000 2.063 102 K HA 0.022 4.491 4.320 0.247 0.000 0.208 102 K C 2.532 179.068 176.600 -0.108 0.000 1.048 102 K CA 0.701 56.921 56.287 -0.112 0.000 0.928 102 K CB -0.616 31.799 32.500 -0.142 0.000 0.713 102 K HN 0.349 nan 8.250 nan 0.000 0.442 103 L N 0.877 122.014 121.223 -0.143 0.000 2.093 103 L HA -0.135 4.353 4.340 0.247 0.000 0.208 103 L C 2.275 179.106 176.870 -0.065 0.000 1.085 103 L CA 1.074 55.845 54.840 -0.115 0.000 0.755 103 L CB -0.419 41.549 42.059 -0.152 0.000 0.904 103 L HN 0.224 nan 8.230 nan 0.000 0.435 104 E N 0.201 120.367 120.200 -0.057 0.000 2.209 104 E HA -0.254 4.244 4.350 0.247 0.000 0.196 104 E C 1.873 178.455 176.600 -0.030 0.000 0.993 104 E CA 1.586 57.966 56.400 -0.034 0.000 0.819 104 E CB 0.086 29.767 29.700 -0.031 0.000 0.745 104 E HN 0.664 nan 8.360 nan 0.000 0.477 105 E N -0.427 119.751 120.200 -0.035 0.000 2.340 105 E HA -0.023 4.475 4.350 0.247 0.000 0.198 105 E C 1.757 178.341 176.600 -0.026 0.000 0.961 105 E CA 0.120 56.504 56.400 -0.027 0.000 0.905 105 E CB 0.156 29.841 29.700 -0.026 0.000 0.884 105 E HN 0.169 nan 8.360 nan 0.000 0.491 106 Q N 0.024 119.804 119.800 -0.034 0.000 2.388 106 Q HA 0.217 4.705 4.340 0.247 0.000 0.204 106 Q C 0.508 176.492 176.000 -0.028 0.000 0.946 106 Q CA 0.322 56.107 55.803 -0.030 0.000 0.880 106 Q CB 0.740 29.457 28.738 -0.036 0.000 0.997 106 Q HN -0.108 nan 8.270 nan 0.000 0.552 107 R N 1.010 121.489 120.500 -0.034 0.000 2.651 107 R HA 0.185 4.674 4.340 0.247 0.000 0.282 107 R C -2.158 174.130 176.300 -0.019 0.000 1.565 107 R CA -1.734 54.351 56.100 -0.025 0.000 1.661 107 R CB 0.905 31.188 30.300 -0.028 0.000 1.189 107 R HN 0.095 nan 8.270 nan 0.000 0.621 108 P HA -0.185 nan 4.420 nan 0.000 0.222 108 P C 0.518 177.822 177.300 0.007 0.000 1.147 108 P CA 0.987 64.084 63.100 -0.005 0.000 0.790 108 P CB 0.471 32.169 31.700 -0.005 0.000 0.780 109 E N 0.191 120.396 120.200 0.009 0.000 2.418 109 E HA -0.136 4.362 4.350 0.247 0.000 0.197 109 E C 1.483 178.102 176.600 0.032 0.000 1.026 109 E CA 0.719 57.130 56.400 0.019 0.000 0.862 109 E CB -0.370 29.340 29.700 0.017 0.000 0.799 109 E HN 0.161 nan 8.360 nan 0.000 0.518 110 R N 0.564 121.082 120.500 0.031 0.000 2.308 110 R HA 0.199 4.687 4.340 0.247 0.000 0.202 110 R C 2.270 178.623 176.300 0.089 0.000 0.898 110 R CA 0.211 56.345 56.100 0.056 0.000 1.046 110 R CB -0.226 30.094 30.300 0.033 0.000 1.026 110 R HN 0.078 nan 8.270 nan 0.000 0.512 111 V N 1.441 121.391 119.914 0.060 0.000 2.255 111 V HA -0.266 4.003 4.120 0.247 0.000 0.247 111 V C 2.490 178.657 176.094 0.122 0.000 1.051 111 V CA 1.868 64.217 62.300 0.082 0.000 1.018 111 V CB -0.332 31.513 31.823 0.037 0.000 0.641 111 V HN 0.253 nan 8.190 nan 0.000 0.445 112 K N -0.178 120.270 120.400 0.079 0.000 2.031 112 K HA -0.066 4.402 4.320 0.247 0.000 0.205 112 K C -0.057 176.582 176.600 0.065 0.000 1.049 112 K CA 1.351 57.674 56.287 0.059 0.000 0.939 112 K CB -0.982 31.540 32.500 0.036 0.000 0.717 112 K HN 0.448 nan 8.250 nan 0.000 0.438 113 P HA -0.170 nan 4.420 nan 0.000 0.221 113 P C 1.298 178.667 177.300 0.115 0.000 1.150 113 P CA 1.047 64.198 63.100 0.085 0.000 0.800 113 P CB -0.077 31.678 31.700 0.092 0.000 0.787 114 F N 0.653 120.618 119.950 0.025 0.000 2.113 114 F HA -0.115 4.405 4.527 -0.011 0.000 0.297 114 F C 2.194 177.997 175.800 0.004 0.000 1.103 114 F CA 1.454 59.470 58.000 0.027 0.000 1.248 114 F CB -0.749 38.250 39.000 -0.002 0.000 0.999 114 F HN -0.314 nan 8.300 nan 0.000 0.475 115 M N 0.388 119.892 119.600 -0.160 0.000 2.086 115 M HA -0.169 4.459 4.480 0.247 0.000 0.261 115 M C 2.127 178.293 176.300 -0.222 0.000 1.067 115 M CA 2.095 57.238 55.300 -0.262 0.000 1.116 115 M CB -1.826 30.742 32.600 -0.054 0.000 1.348 115 M HN 0.156 nan 8.290 nan 0.000 0.407 116 T N 0.011 114.498 114.554 -0.110 0.000 2.812 116 T HA -0.021 4.477 4.350 0.247 0.000 0.264 116 T C 1.881 176.539 174.700 -0.070 0.000 1.042 116 T CA 1.478 63.537 62.100 -0.069 0.000 1.140 116 T CB -0.724 68.131 68.868 -0.023 0.000 0.870 116 T HN 0.567 nan 8.240 nan 0.000 0.445 117 G N 1.371 110.130 108.800 -0.068 0.000 2.433 117 G HA2 -0.045 4.063 3.960 0.247 0.000 0.216 117 G HA3 -0.045 4.063 3.960 0.247 0.000 0.216 117 G C 1.887 176.767 174.900 -0.034 0.000 1.186 117 G CA 0.884 45.971 45.100 -0.022 0.000 0.779 117 G HN 0.560 nan 8.290 nan 0.000 0.543 118 A N 1.300 124.008 122.820 -0.187 0.000 1.917 118 A HA 0.134 4.603 4.320 0.247 0.000 0.219 118 A C 2.842 180.384 177.584 -0.070 0.000 1.182 118 A CA 2.557 54.498 52.037 -0.160 0.000 0.633 118 A CB -0.961 17.621 19.000 -0.695 0.000 0.819 118 A HN 0.929 nan 8.150 nan 0.000 0.448 119 A N 0.835 123.580 122.820 -0.125 0.000 1.869 119 A HA -0.272 4.196 4.320 0.247 0.000 0.218 119 A C 2.002 179.594 177.584 0.014 0.000 1.203 119 A CA 2.096 54.098 52.037 -0.057 0.000 0.638 119 A CB -0.801 18.160 19.000 -0.065 0.000 0.831 119 A HN 0.821 nan 8.150 nan 0.000 0.450 120 E N -1.063 119.152 120.200 0.024 0.000 2.427 120 E HA -0.177 4.321 4.350 0.247 0.000 0.196 120 E C 1.864 178.529 176.600 0.109 0.000 1.028 120 E CA 1.082 57.518 56.400 0.059 0.000 0.864 120 E CB -0.198 29.527 29.700 0.042 0.000 0.813 120 E HN 0.605 nan 8.360 nan 0.000 0.514 121 Q N 1.502 121.377 119.800 0.126 0.000 2.123 121 Q HA -0.041 4.448 4.340 0.247 0.000 0.199 121 Q C 1.985 178.135 176.000 0.249 0.000 0.966 121 Q CA 1.396 57.315 55.803 0.193 0.000 0.845 121 Q CB -0.165 28.713 28.738 0.234 0.000 0.907 121 Q HN 0.458 nan 8.270 nan 0.000 0.439 122 I N 0.359 121.063 120.570 0.224 0.000 2.163 122 I HA -0.334 3.984 4.170 0.247 0.000 0.243 122 I C 2.169 178.409 176.117 0.206 0.000 1.085 122 I CA 1.534 62.981 61.300 0.245 0.000 1.347 122 I CB -0.361 37.743 38.000 0.173 0.000 1.044 122 I HN 0.139 nan 8.210 nan 0.000 0.408 123 K N -0.328 120.167 120.400 0.158 0.000 2.103 123 K HA -0.280 4.189 4.320 0.247 0.000 0.207 123 K C 2.178 178.876 176.600 0.164 0.000 1.048 123 K CA 1.929 58.295 56.287 0.132 0.000 0.930 123 K CB -0.442 32.119 32.500 0.102 0.000 0.716 123 K HN 0.419 nan 8.250 nan 0.000 0.444 124 H N 0.955 120.095 119.070 0.117 0.000 2.326 124 H HA -0.013 4.691 4.556 0.246 0.000 0.301 124 H C 1.852 177.297 175.328 0.195 0.000 1.081 124 H CA 1.599 57.726 56.048 0.132 0.000 1.334 124 H CB -0.075 29.756 29.762 0.116 0.000 1.385 124 H HN 0.057 nan 8.280 nan 0.000 0.504 125 I N 0.124 120.791 120.570 0.161 0.000 2.127 125 I HA -0.294 4.024 4.170 0.247 0.000 0.241 125 I C 2.288 178.568 176.117 0.271 0.000 1.075 125 I CA 1.359 62.766 61.300 0.177 0.000 1.334 125 I CB -0.345 37.716 38.000 0.102 0.000 1.040 125 I HN 0.275 nan 8.210 nan 0.000 0.405 126 L N 0.512 121.872 121.223 0.229 0.000 2.129 126 L HA -0.236 4.252 4.340 0.247 0.000 0.212 126 L C 2.671 179.622 176.870 0.136 0.000 1.087 126 L CA 1.279 56.226 54.840 0.178 0.000 0.757 126 L CB -0.702 41.401 42.059 0.074 0.000 0.896 126 L HN 0.290 nan 8.230 nan 0.000 0.434 127 A N -0.328 122.539 122.820 0.079 0.000 2.067 127 A HA -0.085 4.384 4.320 0.247 0.000 0.217 127 A C 1.303 178.886 177.584 -0.000 0.000 1.156 127 A CA 1.310 53.363 52.037 0.027 0.000 0.683 127 A CB -0.297 18.706 19.000 0.006 0.000 0.808 127 A HN 0.478 nan 8.150 nan 0.000 0.455 128 N N -1.941 116.756 118.700 -0.005 0.000 2.291 128 N HA 0.220 5.108 4.740 0.247 0.000 0.244 128 N C 0.407 175.883 175.510 -0.056 0.000 1.216 128 N CA -0.355 52.630 53.050 -0.109 0.000 0.879 128 N CB -0.066 38.238 38.487 -0.305 0.000 1.167 128 N HN 0.301 nan 8.380 nan 0.000 0.515 129 F N 1.685 121.644 119.950 0.015 0.000 2.236 129 F HA -0.131 4.541 4.527 0.243 0.000 0.302 129 F C 1.671 177.518 175.800 0.079 0.000 1.073 129 F CA 1.543 59.625 58.000 0.137 0.000 1.336 129 F CB 0.315 39.370 39.000 0.093 0.000 1.040 129 F HN -0.016 nan 8.300 nan 0.000 0.507 130 K N -0.455 119.976 120.400 0.052 0.000 2.418 130 K HA -0.016 4.452 4.320 0.247 0.000 0.195 130 K C 1.241 177.724 176.600 -0.195 0.000 1.035 130 K CA 0.395 56.663 56.287 -0.033 0.000 1.003 130 K CB -0.080 32.432 32.500 0.019 0.000 0.793 130 K HN 0.251 nan 8.250 nan 0.000 0.494 131 N N 0.066 118.546 118.700 -0.366 0.000 2.446 131 N HA -0.042 4.847 4.740 0.247 0.000 0.179 131 N C -0.240 174.933 175.510 -0.562 0.000 1.054 131 N CA 0.709 53.472 53.050 -0.479 0.000 0.905 131 N CB 0.215 38.335 38.487 -0.613 0.000 0.973 131 N HN 0.092 nan 8.380 nan 0.000 0.448 132 Y N 1.190 121.221 120.300 -0.448 0.000 2.334 132 Y HA 0.366 5.068 4.550 0.253 0.000 0.328 132 Y C 0.710 176.042 175.900 -0.947 0.000 1.130 132 Y CA -0.636 57.041 58.100 -0.704 0.000 1.163 132 Y CB 0.970 38.891 38.460 -0.900 0.000 1.207 132 Y HN -0.214 nan 8.280 nan 0.000 0.471 133 Q N 1.694 121.140 119.800 -0.590 0.000 2.257 133 Q HA 0.572 5.060 4.340 0.247 0.000 0.262 133 Q C -1.658 173.906 176.000 -0.726 0.000 0.997 133 Q CA -0.844 54.584 55.803 -0.623 0.000 0.873 133 Q CB 1.723 30.378 28.738 -0.139 0.000 1.312 133 Q HN 0.526 nan 8.270 nan 0.000 0.450 134 F N 1.064 120.862 119.950 -0.254 0.000 2.495 134 F HA 0.575 5.248 4.527 0.244 0.000 0.327 134 F C -0.678 174.857 175.800 -0.442 0.000 1.103 134 F CA -0.627 57.261 58.000 -0.186 0.000 0.949 134 F CB 1.034 40.016 39.000 -0.030 0.000 1.142 134 F HN 0.347 nan 8.300 nan 0.000 0.457 135 F N 3.247 123.258 119.950 0.101 0.000 2.578 135 F HA 0.701 5.375 4.527 0.244 0.000 0.311 135 F C -0.105 175.740 175.800 0.075 0.000 1.094 135 F CA -1.174 56.860 58.000 0.057 0.000 0.923 135 F CB 1.984 40.985 39.000 0.003 0.000 1.230 135 F HN 0.340 nan 8.300 nan 0.000 0.450 136 I N -0.736 119.985 120.570 0.251 0.000 3.170 136 I HA 0.966 5.285 4.170 0.247 0.000 0.312 136 I C 0.327 176.578 176.117 0.224 0.000 1.085 136 I CA -1.220 60.200 61.300 0.199 0.000 0.999 136 I CB 1.502 39.570 38.000 0.113 0.000 1.233 136 I HN 0.624 nan 8.210 nan 0.000 0.467 137 G N 0.522 109.442 108.800 0.199 0.000 2.667 137 G HA2 0.074 4.183 3.960 0.247 0.000 0.250 137 G HA3 0.074 4.183 3.960 0.247 0.000 0.250 137 G C 0.415 175.418 174.900 0.172 0.000 1.212 137 G CA -0.087 45.130 45.100 0.195 0.000 0.874 137 G HN 0.960 nan 8.290 nan 0.000 0.561 138 E N -0.107 120.198 120.200 0.176 0.000 2.085 138 E HA -0.185 4.313 4.350 0.247 0.000 0.194 138 E C 2.053 178.717 176.600 0.108 0.000 0.994 138 E CA 1.473 57.965 56.400 0.154 0.000 0.801 138 E CB -0.138 29.651 29.700 0.149 0.000 0.743 138 E HN 0.684 nan 8.360 nan 0.000 0.453 139 N N -0.220 118.540 118.700 0.100 0.000 2.453 139 N HA -0.081 4.808 4.740 0.247 0.000 0.183 139 N C 0.182 175.736 175.510 0.072 0.000 1.041 139 N CA 0.592 53.689 53.050 0.079 0.000 0.900 139 N CB -0.044 38.493 38.487 0.083 0.000 0.961 139 N HN 0.146 nan 8.380 nan 0.000 0.443 140 M N -0.157 119.493 119.600 0.083 0.000 2.576 140 M HA -0.196 4.433 4.480 0.247 0.000 0.200 140 M C -0.469 175.867 176.300 0.060 0.000 0.487 140 M CA 0.065 55.404 55.300 0.066 0.000 0.553 140 M CB -1.678 30.949 32.600 0.045 0.000 2.042 140 M HN 0.206 nan 8.290 nan 0.000 0.758 141 N N 2.650 121.396 118.700 0.077 0.000 2.429 141 N HA 0.064 4.953 4.740 0.247 0.000 0.271 141 N C -1.125 174.444 175.510 0.097 0.000 1.272 141 N CA -0.889 52.210 53.050 0.081 0.000 0.921 141 N CB 0.826 39.364 38.487 0.085 0.000 1.128 141 N HN 0.235 nan 8.380 nan 0.000 0.481 142 P HA -0.060 nan 4.420 nan 0.000 0.222 142 P C 0.024 177.454 177.300 0.217 0.000 1.147 142 P CA 0.937 64.103 63.100 0.111 0.000 0.790 142 P CB 0.469 32.220 31.700 0.084 0.000 0.780 143 D N -0.222 120.296 120.400 0.197 0.000 2.340 143 D HA 0.078 4.866 4.640 0.247 0.000 0.220 143 D C 1.463 177.945 176.300 0.304 0.000 1.039 143 D CA 0.357 54.501 54.000 0.240 0.000 0.866 143 D CB -0.085 40.800 40.800 0.140 0.000 0.913 143 D HN 0.162 nan 8.370 nan 0.000 0.523 144 G N 0.199 109.157 108.800 0.264 0.000 2.535 144 G HA2 0.312 4.420 3.960 0.247 0.000 0.282 144 G HA3 0.312 4.420 3.960 0.247 0.000 0.282 144 G C 0.026 175.084 174.900 0.263 0.000 1.350 144 G CA -0.586 44.669 45.100 0.257 0.000 1.039 144 G HN 0.054 nan 8.290 nan 0.000 0.509 145 M N -0.147 119.580 119.600 0.212 0.000 2.242 145 M HA 0.371 4.999 4.480 0.247 0.000 0.344 145 M C -0.841 175.520 176.300 0.102 0.000 1.140 145 M CA -0.256 55.072 55.300 0.047 0.000 1.160 145 M CB 1.064 33.833 32.600 0.281 0.000 1.491 145 M HN 0.093 nan 8.290 nan 0.000 0.459 146 V N 4.907 124.867 119.914 0.076 0.000 2.328 146 V HA 0.470 4.738 4.120 0.247 0.000 0.278 146 V C 0.236 176.386 176.094 0.094 0.000 1.021 146 V CA -0.751 61.615 62.300 0.110 0.000 0.838 146 V CB 0.720 32.582 31.823 0.065 0.000 0.999 146 V HN 0.971 nan 8.190 nan 0.000 0.447 147 A N 5.942 128.773 122.820 0.017 0.000 2.340 147 A HA 0.747 5.215 4.320 0.247 0.000 0.268 147 A C -0.740 176.728 177.584 -0.194 0.000 1.100 147 A CA -0.308 51.544 52.037 -0.309 0.000 0.803 147 A CB 0.410 19.079 19.000 -0.552 0.000 1.043 147 A HN 0.632 nan 8.150 nan 0.000 0.488 148 L N 1.946 122.937 121.223 -0.387 0.000 2.305 148 L HA 0.437 4.925 4.340 0.247 0.000 0.284 148 L C -0.407 176.260 176.870 -0.338 0.000 1.013 148 L CA -0.272 54.354 54.840 -0.356 0.000 0.819 148 L CB 1.259 42.981 42.059 -0.562 0.000 1.227 148 L HN 0.668 nan 8.230 nan 0.000 0.417 149 L N 4.131 125.215 121.223 -0.233 0.000 2.275 149 L HA 0.642 5.131 4.340 0.247 0.000 0.288 149 L C -0.632 176.026 176.870 -0.352 0.000 1.046 149 L CA 0.494 55.146 54.840 -0.313 0.000 0.805 149 L CB 0.996 42.967 42.059 -0.146 0.000 1.193 149 L HN 0.601 nan 8.230 nan 0.000 0.426 150 D N 2.690 122.698 120.400 -0.653 0.000 2.610 150 D HA 0.456 5.244 4.640 0.247 0.000 0.271 150 D C -1.695 174.106 176.300 -0.831 0.000 1.174 150 D CA -0.151 53.467 54.000 -0.636 0.000 0.949 150 D CB 1.341 41.741 40.800 -0.668 0.000 1.430 150 D HN 0.344 nan 8.370 nan 0.000 0.467 151 Y N -0.051 120.076 120.300 -0.289 0.000 2.536 151 Y HA 0.489 5.188 4.550 0.249 0.000 0.347 151 Y C 0.891 176.910 175.900 0.198 0.000 1.000 151 Y CA -0.983 57.096 58.100 -0.034 0.000 1.051 151 Y CB 1.371 39.800 38.460 -0.051 0.000 1.259 151 Y HN 0.014 nan 8.280 nan 0.000 0.468 152 R N 1.420 122.155 120.500 0.390 0.000 2.801 152 R HA 0.026 4.515 4.340 0.247 0.000 0.273 152 R C 1.220 177.609 176.300 0.148 0.000 1.080 152 R CA -0.122 56.119 56.100 0.236 0.000 1.197 152 R CB 0.341 30.711 30.300 0.118 0.000 1.109 152 R HN 0.854 nan 8.270 nan 0.000 0.535 153 E N 1.090 121.338 120.200 0.081 0.000 2.267 153 E HA -0.267 4.231 4.350 0.247 0.000 0.197 153 E C 1.029 177.651 176.600 0.036 0.000 0.998 153 E CA 1.431 57.858 56.400 0.045 0.000 0.830 153 E CB -0.457 29.258 29.700 0.023 0.000 0.751 153 E HN 0.665 nan 8.360 nan 0.000 0.491 154 D N 1.422 121.850 120.400 0.046 0.000 2.228 154 D HA -0.178 4.610 4.640 0.247 0.000 0.203 154 D C 1.475 177.798 176.300 0.038 0.000 0.988 154 D CA 2.433 56.457 54.000 0.040 0.000 0.864 154 D CB -0.240 40.589 40.800 0.047 0.000 0.928 154 D HN 0.378 nan 8.370 nan 0.000 0.469 155 G N -0.248 108.587 108.800 0.059 0.000 2.241 155 G HA2 -0.337 3.772 3.960 0.247 0.000 0.244 155 G HA3 -0.337 3.772 3.960 0.247 0.000 0.244 155 G C 1.157 176.036 174.900 -0.035 0.000 0.998 155 G CA 1.060 46.161 45.100 0.002 0.000 0.621 155 G HN 0.907 nan 8.290 nan 0.000 0.519 156 V N -2.796 117.161 119.914 0.072 0.000 3.411 156 V HA 0.462 4.730 4.120 0.247 0.000 0.287 156 V C 0.685 176.946 176.094 0.278 0.000 1.543 156 V CA 0.914 63.270 62.300 0.094 0.000 1.028 156 V CB 0.525 32.365 31.823 0.027 0.000 0.840 156 V HN 0.334 nan 8.190 nan 0.000 0.435 157 T N 5.688 120.408 114.554 0.277 0.000 2.727 157 T HA 0.438 4.936 4.350 0.247 0.000 0.298 157 T C -2.621 172.154 174.700 0.124 0.000 0.942 157 T CA -0.857 61.355 62.100 0.187 0.000 0.997 157 T CB 1.277 70.212 68.868 0.112 0.000 0.917 157 T HN 0.379 nan 8.240 nan 0.000 0.487 158 P HA 0.292 nan 4.420 nan 0.000 0.286 158 P C -1.334 175.807 177.300 -0.265 0.000 1.269 158 P CA -0.533 62.219 63.100 -0.580 0.000 0.787 158 P CB 0.377 31.751 31.700 -0.543 0.000 0.920 159 Y N 0.831 120.891 120.300 -0.400 0.000 2.524 159 Y HA 0.760 5.457 4.550 0.244 0.000 0.347 159 Y C -0.938 174.791 175.900 -0.286 0.000 1.005 159 Y CA -1.554 56.380 58.100 -0.278 0.000 1.025 159 Y CB 1.650 40.002 38.460 -0.181 0.000 1.275 159 Y HN 0.144 nan 8.280 nan 0.000 0.460 160 M N 4.698 124.187 119.600 -0.184 0.000 2.465 160 M HA 0.572 5.201 4.480 0.247 0.000 0.316 160 M C -1.360 174.806 176.300 -0.223 0.000 1.121 160 M CA -0.668 54.438 55.300 -0.324 0.000 0.934 160 M CB 2.578 34.955 32.600 -0.371 0.000 1.692 160 M HN 0.669 nan 8.290 nan 0.000 0.444 161 I N 2.233 122.564 120.570 -0.399 0.000 2.404 161 I HA 0.536 4.854 4.170 0.247 0.000 0.293 161 I C -1.216 174.588 176.117 -0.522 0.000 0.992 161 I CA -0.407 60.728 61.300 -0.274 0.000 1.149 161 I CB 1.207 39.092 38.000 -0.192 0.000 1.315 161 I HN 0.475 nan 8.210 nan 0.000 0.446 162 F N 4.229 124.089 119.950 -0.151 0.000 2.593 162 F HA 0.520 5.190 4.527 0.239 0.000 0.320 162 F C -0.363 175.390 175.800 -0.079 0.000 1.060 162 F CA -0.765 57.209 58.000 -0.043 0.000 0.940 162 F CB 1.240 40.326 39.000 0.143 0.000 1.268 162 F HN 0.123 nan 8.300 nan 0.000 0.475 163 F N 1.868 122.057 119.950 0.397 0.000 2.445 163 F HA 0.259 4.939 4.527 0.254 0.000 0.359 163 F C 1.540 177.538 175.800 0.329 0.000 1.101 163 F CA -0.288 57.937 58.000 0.374 0.000 1.177 163 F CB 1.021 40.312 39.000 0.485 0.000 1.110 163 F HN 0.535 nan 8.300 nan 0.000 0.522 164 K N 1.882 122.531 120.400 0.414 0.000 2.057 164 K HA -0.176 4.292 4.320 0.247 0.000 0.207 164 K C 1.064 177.807 176.600 0.238 0.000 1.049 164 K CA 1.713 58.179 56.287 0.298 0.000 0.931 164 K CB 0.044 32.685 32.500 0.235 0.000 0.714 164 K HN 0.625 nan 8.250 nan 0.000 0.440 165 D N -0.698 119.829 120.400 0.212 0.000 2.348 165 D HA -0.071 4.718 4.640 0.247 0.000 0.216 165 D C 1.334 177.577 176.300 -0.096 0.000 0.970 165 D CA 0.841 54.840 54.000 -0.003 0.000 0.889 165 D CB 0.207 40.906 40.800 -0.167 0.000 0.912 165 D HN 0.420 nan 8.370 nan 0.000 0.524 166 G N 0.047 108.902 108.800 0.091 0.000 3.189 166 G HA2 0.284 4.392 3.960 0.247 0.000 0.225 166 G HA3 0.284 4.392 3.960 0.247 0.000 0.225 166 G C 0.480 175.484 174.900 0.173 0.000 1.159 166 G CA -0.160 45.013 45.100 0.122 0.000 0.763 166 G HN 0.106 nan 8.290 nan 0.000 0.549 167 L N 0.616 121.932 121.223 0.154 0.000 2.342 167 L HA 0.570 5.059 4.340 0.247 0.000 0.271 167 L C -0.379 176.528 176.870 0.062 0.000 1.008 167 L CA -1.010 53.908 54.840 0.130 0.000 0.818 167 L CB 2.295 44.470 42.059 0.193 0.000 1.296 167 L HN 0.282 nan 8.230 nan 0.000 0.427 168 E N 2.570 122.779 120.200 0.015 0.000 2.288 168 E HA 0.646 5.144 4.350 0.247 0.000 0.268 168 E C -1.487 175.034 176.600 -0.132 0.000 0.885 168 E CA -0.944 55.434 56.400 -0.036 0.000 0.767 168 E CB 2.534 32.225 29.700 -0.015 0.000 1.220 168 E HN 0.442 nan 8.360 nan 0.000 0.427 169 M N 1.675 121.156 119.600 -0.198 0.000 2.472 169 M HA 0.370 4.998 4.480 0.247 0.000 0.331 169 M C -0.522 175.636 176.300 -0.236 0.000 1.170 169 M CA -0.446 54.639 55.300 -0.357 0.000 1.009 169 M CB 1.940 34.254 32.600 -0.476 0.000 1.672 169 M HN 0.503 nan 8.290 nan 0.000 0.453 170 E N 1.730 121.781 120.200 -0.248 0.000 2.234 170 E HA 0.341 4.840 4.350 0.247 0.000 0.266 170 E C -1.305 175.200 176.600 -0.159 0.000 0.877 170 E CA -0.767 55.536 56.400 -0.162 0.000 0.758 170 E CB 2.761 32.390 29.700 -0.119 0.000 1.170 170 E HN 0.401 nan 8.360 nan 0.000 0.415 171 K N 2.830 123.160 120.400 -0.117 0.000 2.263 171 K HA 0.327 4.795 4.320 0.247 0.000 0.272 171 K C -1.279 175.282 176.600 -0.065 0.000 1.033 171 K CA -0.480 55.753 56.287 -0.091 0.000 0.884 171 K CB 0.535 32.991 32.500 -0.074 0.000 1.107 171 K HN 0.508 nan 8.250 nan 0.000 0.460 172 C N 5.878 125.146 119.300 -0.055 0.000 2.285 172 C HA 0.542 5.151 4.460 0.247 0.000 0.335 172 C C -0.314 174.661 174.990 -0.025 0.000 1.267 172 C CA -0.833 58.161 59.018 -0.040 0.000 1.762 172 C CB -0.755 26.965 27.740 -0.033 0.000 2.365 172 C HN 0.728 nan 8.230 nan 0.000 0.527 173 L N 1.973 123.186 121.223 -0.017 0.000 2.371 173 L HA 0.463 4.951 4.340 0.247 0.000 0.262 173 L C 0.202 177.078 176.870 0.009 0.000 1.006 173 L CA -0.523 54.316 54.840 -0.000 0.000 0.818 173 L CB 1.424 43.489 42.059 0.010 0.000 1.354 173 L HN 0.644 nan 8.230 nan 0.000 0.415 174 E N 1.275 121.477 120.200 0.002 0.000 2.568 174 E HA -0.120 4.378 4.350 0.247 0.000 0.262 174 E C -1.305 175.281 176.600 -0.022 0.000 0.961 174 E CA 0.574 56.953 56.400 -0.035 0.000 0.945 174 E CB 0.370 30.054 29.700 -0.026 0.000 0.924 174 E HN 0.460 nan 8.360 nan 0.000 0.467 175 H N 3.384 122.305 119.070 -0.248 0.000 2.679 175 H HA 0.363 5.068 4.556 0.248 0.000 0.360 175 H C -1.069 174.032 175.328 -0.377 0.000 1.105 175 H CA -0.613 55.315 56.048 -0.200 0.000 1.196 175 H CB 0.917 30.618 29.762 -0.102 0.000 1.636 175 H HN 0.475 nan 8.280 nan 0.000 0.531 176 H N 0.000 118.718 119.070 -0.587 0.000 2.539 176 H HA 0.000 4.704 4.556 0.247 0.000 0.296 176 H CA 0.000 55.825 56.048 -0.372 0.000 1.023 176 H CB 0.000 29.642 29.762 -0.200 0.000 1.292 176 H HN 0.000 nan 8.280 nan 0.000 0.496