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 2gh2_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELLKPRTLAD LIRILHELFA GDEVNVEEVQ AVLEAYESNP AEWALYAKFD DATA SEQUENCE QYRYTRNLVD QGNGKFNLMI LCWGEGHGSS IHDHTDSHCF LKLLQGNLKE DATA SEQUENCE TLFDWPDKKS NEMIKKSERT LRENQCAYIN DSIGLHRVEN VSHTEPAVSL DATA SEQUENCE HLYSPPFDTC HAFDQRTGHK NKVTMTFHSK FGIRTP 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.591 176.600 -0.015 0.000 1.382 5 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 5 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 6 L N 5.860 127.071 121.223 -0.020 0.000 2.260 6 L HA 0.475 4.816 4.340 0.001 0.000 0.289 6 L C -0.108 176.754 176.870 -0.012 0.000 1.057 6 L CA -0.359 54.468 54.840 -0.022 0.000 0.811 6 L CB 0.361 42.401 42.059 -0.031 0.000 1.184 6 L HN 0.413 nan 8.230 nan 0.000 0.429 7 L N 3.254 124.473 121.223 -0.007 0.000 2.332 7 L HA 0.473 4.814 4.340 0.001 0.000 0.269 7 L C 0.286 177.162 176.870 0.009 0.000 1.016 7 L CA -0.895 53.947 54.840 0.002 0.000 0.809 7 L CB 1.897 43.960 42.059 0.006 0.000 1.280 7 L HN 0.507 nan 8.230 nan 0.000 0.447 8 K N 2.112 122.523 120.400 0.018 0.000 2.379 8 K HA 0.219 4.540 4.320 0.001 0.000 0.284 8 K C -2.346 174.284 176.600 0.051 0.000 1.044 8 K CA -1.329 54.978 56.287 0.034 0.000 0.974 8 K CB 0.759 33.279 32.500 0.034 0.000 0.962 8 K HN 0.175 nan 8.250 nan 0.000 0.474 9 P HA 0.096 nan 4.420 nan 0.000 0.271 9 P C -0.392 176.997 177.300 0.148 0.000 1.220 9 P CA -0.066 63.085 63.100 0.086 0.000 0.768 9 P CB 0.795 32.547 31.700 0.087 0.000 0.848 10 R N 0.985 121.551 120.500 0.110 0.000 2.161 10 R HA 0.096 4.437 4.340 0.001 0.000 0.213 10 R C 0.847 177.255 176.300 0.181 0.000 1.055 10 R CA 0.920 57.092 56.100 0.120 0.000 0.996 10 R CB -0.066 30.278 30.300 0.073 0.000 0.901 10 R HN 0.595 nan 8.270 nan 0.000 0.456 11 T N -3.758 110.902 114.554 0.178 0.000 2.762 11 T HA 0.166 4.517 4.350 0.001 0.000 0.301 11 T C 0.412 175.090 174.700 -0.038 0.000 1.299 11 T CA -0.914 61.308 62.100 0.204 0.000 1.005 11 T CB 1.108 70.041 68.868 0.109 0.000 1.377 11 T HN -0.080 nan 8.240 nan 0.000 0.504 12 L N 1.565 122.709 121.223 -0.133 0.000 2.042 12 L HA 0.189 4.530 4.340 0.001 0.000 0.210 12 L C 2.782 179.533 176.870 -0.199 0.000 1.076 12 L CA 2.733 57.328 54.840 -0.409 0.000 0.749 12 L CB -1.381 40.619 42.059 -0.099 0.000 0.893 12 L HN 0.948 nan 8.230 nan 0.000 0.432 13 A N -0.976 121.809 122.820 -0.058 0.000 1.933 13 A HA -0.269 4.052 4.320 0.001 0.000 0.218 13 A C 2.092 179.639 177.584 -0.062 0.000 1.175 13 A CA 1.885 53.902 52.037 -0.033 0.000 0.628 13 A CB -0.930 18.079 19.000 0.016 0.000 0.814 13 A HN 0.564 nan 8.150 nan 0.000 0.444 14 D N -0.679 119.689 120.400 -0.053 0.000 2.117 14 D HA -0.123 4.517 4.640 0.001 0.000 0.198 14 D C 1.793 178.042 176.300 -0.084 0.000 0.982 14 D CA 1.175 55.151 54.000 -0.040 0.000 0.828 14 D CB -0.198 40.601 40.800 -0.001 0.000 0.967 14 D HN 0.257 nan 8.370 nan 0.000 0.464 15 L N 0.409 121.542 121.223 -0.150 0.000 2.042 15 L HA -0.089 4.251 4.340 0.001 0.000 0.210 15 L C 2.087 178.840 176.870 -0.195 0.000 1.076 15 L CA 1.547 56.274 54.840 -0.189 0.000 0.749 15 L CB -0.552 41.299 42.059 -0.347 0.000 0.893 15 L HN 0.151 nan 8.230 nan 0.000 0.432 16 I N -0.786 119.655 120.570 -0.214 0.000 2.226 16 I HA -0.259 3.911 4.170 0.001 0.000 0.245 16 I C 2.728 178.611 176.117 -0.389 0.000 1.100 16 I CA 1.124 62.259 61.300 -0.275 0.000 1.374 16 I CB -0.484 37.388 38.000 -0.213 0.000 1.057 16 I HN 0.331 nan 8.210 nan 0.000 0.413 17 R N 1.495 121.868 120.500 -0.212 0.000 2.081 17 R HA -0.159 4.182 4.340 0.001 0.000 0.235 17 R C 2.183 178.464 176.300 -0.032 0.000 1.131 17 R CA 1.761 57.804 56.100 -0.096 0.000 0.960 17 R CB -0.523 29.768 30.300 -0.014 0.000 0.856 17 R HN 0.345 nan 8.270 nan 0.000 0.436 18 I N 0.952 121.494 120.570 -0.047 0.000 2.226 18 I HA -0.297 3.874 4.170 0.001 0.000 0.245 18 I C 2.320 178.447 176.117 0.017 0.000 1.100 18 I CA 0.999 62.291 61.300 -0.014 0.000 1.374 18 I CB -0.192 37.787 38.000 -0.036 0.000 1.057 18 I HN 0.134 nan 8.210 nan 0.000 0.413 19 L N -0.369 120.841 121.223 -0.021 0.000 2.083 19 L HA -0.240 4.101 4.340 0.001 0.000 0.209 19 L C 2.473 179.589 176.870 0.411 0.000 1.083 19 L CA 1.505 56.394 54.840 0.081 0.000 0.752 19 L CB -0.896 41.055 42.059 -0.181 0.000 0.899 19 L HN 0.341 nan 8.230 nan 0.000 0.433 20 H N -0.499 118.759 119.070 0.313 0.000 2.421 20 H HA -0.148 4.410 4.556 0.002 0.000 0.298 20 H C 2.100 177.563 175.328 0.224 0.000 1.087 20 H CA 1.026 57.258 56.048 0.307 0.000 1.330 20 H CB 0.243 30.104 29.762 0.164 0.000 1.388 20 H HN 0.439 nan 8.280 nan 0.000 0.526 21 E N 0.730 121.086 120.200 0.259 0.000 2.072 21 E HA -0.110 4.241 4.350 0.001 0.000 0.190 21 E C 2.040 178.700 176.600 0.101 0.000 0.982 21 E CA 0.630 57.117 56.400 0.144 0.000 0.803 21 E CB 0.071 29.818 29.700 0.078 0.000 0.755 21 E HN 0.443 nan 8.360 nan 0.000 0.453 22 L N -0.244 121.024 121.223 0.075 0.000 2.275 22 L HA -0.079 4.262 4.340 0.001 0.000 0.215 22 L C 1.215 177.934 176.870 -0.250 0.000 1.119 22 L CA 0.717 55.486 54.840 -0.117 0.000 0.790 22 L CB -0.026 41.892 42.059 -0.235 0.000 0.919 22 L HN 0.082 nan 8.230 nan 0.000 0.443 23 F N -1.044 118.980 119.950 0.124 0.000 2.647 23 F HA 0.291 4.818 4.527 0.001 0.000 0.300 23 F C 1.923 177.811 175.800 0.146 0.000 1.106 23 F CA -0.012 58.095 58.000 0.178 0.000 1.313 23 F CB -0.130 39.093 39.000 0.373 0.000 1.007 23 F HN -0.096 nan 8.300 nan 0.000 0.536 24 A N 0.216 123.156 122.820 0.200 0.000 2.015 24 A HA 0.182 4.503 4.320 0.001 0.000 0.219 24 A C 1.864 179.510 177.584 0.102 0.000 1.163 24 A CA 1.365 53.483 52.037 0.136 0.000 0.646 24 A CB -0.895 18.159 19.000 0.091 0.000 0.806 24 A HN 0.372 nan 8.150 nan 0.000 0.448 25 G N -1.634 107.215 108.800 0.082 0.000 2.606 25 G HA2 0.394 4.355 3.960 0.001 0.000 0.262 25 G HA3 0.394 4.355 3.960 0.001 0.000 0.262 25 G C -0.169 174.789 174.900 0.096 0.000 1.394 25 G CA 0.213 45.352 45.100 0.065 0.000 1.044 25 G HN 0.096 nan 8.290 nan 0.000 0.553 26 D N -0.557 119.891 120.400 0.080 0.000 2.389 26 D HA 0.146 4.787 4.640 0.001 0.000 0.206 26 D C 0.565 176.937 176.300 0.120 0.000 1.055 26 D CA 0.485 54.550 54.000 0.107 0.000 0.856 26 D CB 0.799 41.650 40.800 0.085 0.000 0.957 26 D HN 0.228 nan 8.370 nan 0.000 0.509 27 E N 0.116 120.362 120.200 0.077 0.000 2.303 27 E HA 0.513 4.863 4.350 0.001 0.000 0.254 27 E C -0.474 176.117 176.600 -0.015 0.000 0.979 27 E CA -0.935 55.506 56.400 0.069 0.000 0.843 27 E CB 2.728 32.454 29.700 0.043 0.000 1.245 27 E HN -0.285 nan 8.360 nan 0.000 0.413 28 V N 2.052 121.935 119.914 -0.052 0.000 2.525 28 V HA 0.200 4.320 4.120 0.001 0.000 0.299 28 V C -0.213 175.748 176.094 -0.221 0.000 1.034 28 V CA -1.003 61.145 62.300 -0.253 0.000 0.863 28 V CB 1.682 33.309 31.823 -0.327 0.000 0.999 28 V HN 0.479 nan 8.190 nan 0.000 0.423 29 N N 4.044 122.590 118.700 -0.257 0.000 2.482 29 N HA 0.140 4.881 4.740 0.001 0.000 0.242 29 N C 0.923 176.326 175.510 -0.177 0.000 1.100 29 N CA 0.090 53.033 53.050 -0.177 0.000 0.946 29 N CB 1.663 40.056 38.487 -0.158 0.000 1.227 29 N HN 0.437 nan 8.380 nan 0.000 0.508 30 V N 3.776 123.604 119.914 -0.144 0.000 2.332 30 V HA -0.252 3.869 4.120 0.001 0.000 0.248 30 V C 1.680 177.734 176.094 -0.068 0.000 1.055 30 V CA 1.784 64.025 62.300 -0.098 0.000 1.038 30 V CB -0.327 31.277 31.823 -0.364 0.000 0.651 30 V HN 0.579 nan 8.190 nan 0.000 0.450 31 E N -0.009 120.127 120.200 -0.107 0.000 2.106 31 E HA -0.178 4.173 4.350 0.001 0.000 0.192 31 E C 2.208 178.766 176.600 -0.069 0.000 0.984 31 E CA 1.220 57.574 56.400 -0.077 0.000 0.806 31 E CB -0.226 29.432 29.700 -0.069 0.000 0.750 31 E HN 0.674 nan 8.360 nan 0.000 0.458 32 E N 0.091 120.233 120.200 -0.097 0.000 2.072 32 E HA -0.113 4.238 4.350 0.001 0.000 0.190 32 E C 2.100 178.613 176.600 -0.144 0.000 0.982 32 E CA 1.047 57.382 56.400 -0.108 0.000 0.803 32 E CB 0.027 29.654 29.700 -0.122 0.000 0.755 32 E HN 0.078 nan 8.360 nan 0.000 0.453 33 V N 1.388 121.174 119.914 -0.213 0.000 2.343 33 V HA -0.293 3.828 4.120 0.001 0.000 0.247 33 V C 2.481 178.398 176.094 -0.296 0.000 1.051 33 V CA 1.992 64.079 62.300 -0.356 0.000 1.036 33 V CB -0.479 30.946 31.823 -0.664 0.000 0.654 33 V HN 0.262 nan 8.190 nan 0.000 0.451 34 Q N -0.274 119.469 119.800 -0.095 0.000 2.084 34 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 34 Q C 2.248 178.245 176.000 -0.005 0.000 0.978 34 Q CA 1.847 57.680 55.803 0.051 0.000 0.844 34 Q CB -0.286 28.542 28.738 0.150 0.000 0.898 34 Q HN 0.650 nan 8.270 nan 0.000 0.426 35 A N -0.177 122.625 122.820 -0.030 0.000 1.902 35 A HA -0.139 4.181 4.320 0.001 0.000 0.217 35 A C 2.155 179.724 177.584 -0.025 0.000 1.181 35 A CA 1.483 53.506 52.037 -0.023 0.000 0.623 35 A CB -0.913 18.069 19.000 -0.030 0.000 0.818 35 A HN 0.365 nan 8.150 nan 0.000 0.443 36 V N -0.201 119.681 119.914 -0.053 0.000 2.453 36 V HA -0.146 3.975 4.120 0.001 0.000 0.247 36 V C 2.358 178.442 176.094 -0.016 0.000 1.048 36 V CA 1.832 64.108 62.300 -0.040 0.000 1.049 36 V CB -0.371 31.408 31.823 -0.073 0.000 0.672 36 V HN 0.575 nan 8.190 nan 0.000 0.457 37 L N -0.137 121.055 121.223 -0.052 0.000 2.017 37 L HA -0.187 4.154 4.340 0.001 0.000 0.208 37 L C 2.575 179.478 176.870 0.055 0.000 1.073 37 L CA 2.294 57.126 54.840 -0.014 0.000 0.745 37 L CB -0.516 41.505 42.059 -0.064 0.000 0.894 37 L HN 0.422 nan 8.230 nan 0.000 0.432 38 E N 0.059 120.279 120.200 0.032 0.000 2.153 38 E HA -0.217 4.133 4.350 0.001 0.000 0.194 38 E C 2.127 178.748 176.600 0.034 0.000 0.988 38 E CA 1.065 57.486 56.400 0.034 0.000 0.811 38 E CB 0.024 29.738 29.700 0.024 0.000 0.746 38 E HN 0.458 nan 8.360 nan 0.000 0.466 39 A N 0.221 123.066 122.820 0.041 0.000 2.066 39 A HA -0.123 4.198 4.320 0.001 0.000 0.218 39 A C 0.724 178.354 177.584 0.077 0.000 1.157 39 A CA 0.327 52.389 52.037 0.042 0.000 0.670 39 A CB -0.481 18.540 19.000 0.034 0.000 0.804 39 A HN 0.475 nan 8.150 nan 0.000 0.453 40 Y N 2.277 122.577 120.300 -0.001 0.000 2.569 40 Y HA 0.284 4.835 4.550 0.002 0.000 0.332 40 Y C -0.108 175.815 175.900 0.039 0.000 1.120 40 Y CA -0.812 57.298 58.100 0.018 0.000 1.416 40 Y CB -0.002 38.465 38.460 0.013 0.000 1.210 40 Y HN 0.326 nan 8.280 nan 0.000 0.528 41 E N 4.390 124.278 120.200 -0.520 0.000 2.152 41 E HA 0.108 4.458 4.350 0.001 0.000 0.285 41 E C -0.274 175.820 176.600 -0.843 0.000 1.043 41 E CA -0.442 55.672 56.400 -0.476 0.000 0.839 41 E CB 0.812 30.384 29.700 -0.213 0.000 1.069 41 E HN 0.665 nan 8.360 nan 0.000 0.399 42 S N 3.610 118.970 115.700 -0.567 0.000 2.575 42 S HA -0.086 4.385 4.470 0.001 0.000 0.295 42 S C -0.055 174.560 174.600 0.026 0.000 1.267 42 S CA -0.089 57.988 58.200 -0.205 0.000 1.074 42 S CB 0.048 63.341 63.200 0.154 0.000 0.829 42 S HN 0.470 nan 8.310 nan 0.000 0.497 43 N N 5.716 124.541 118.700 0.207 0.000 2.573 43 N HA 0.411 5.152 4.740 0.001 0.000 0.262 43 N C -2.185 173.202 175.510 -0.205 0.000 1.029 43 N CA -2.251 50.831 53.050 0.054 0.000 0.882 43 N CB 1.737 40.275 38.487 0.085 0.000 1.204 43 N HN 0.214 nan 8.380 nan 0.000 0.519 44 P HA -0.146 nan 4.420 nan 0.000 0.217 44 P C 0.895 177.624 177.300 -0.952 0.000 1.148 44 P CA 1.394 63.774 63.100 -1.199 0.000 0.834 44 P CB 0.301 31.621 31.700 -0.634 0.000 0.783 45 A N -0.206 122.350 122.820 -0.441 0.000 1.972 45 A HA -0.219 4.101 4.320 0.001 0.000 0.219 45 A C 2.082 179.546 177.584 -0.200 0.000 1.169 45 A CA 1.523 53.400 52.037 -0.267 0.000 0.635 45 A CB -1.056 17.861 19.000 -0.138 0.000 0.810 45 A HN 0.221 nan 8.150 nan 0.000 0.446 46 E N -0.862 119.246 120.200 -0.154 0.000 2.208 46 E HA -0.117 4.234 4.350 0.001 0.000 0.193 46 E C 1.387 178.103 176.600 0.193 0.000 0.988 46 E CA 1.071 57.503 56.400 0.053 0.000 0.828 46 E CB -0.133 29.688 29.700 0.202 0.000 0.763 46 E HN 1.054 nan 8.360 nan 0.000 0.478 47 W N -1.622 119.793 121.300 0.192 0.000 2.862 47 W HA 0.594 5.254 4.660 0.001 0.000 0.376 47 W C 1.224 177.837 176.519 0.157 0.000 1.028 47 W CA 0.167 57.679 57.345 0.278 0.000 1.757 47 W CB -0.201 29.457 29.460 0.329 0.000 1.128 47 W HN -0.090 nan 8.180 nan 0.000 0.566 48 A N 2.314 125.129 122.820 -0.008 0.000 1.948 48 A HA -0.255 4.066 4.320 0.001 0.000 0.220 48 A C 2.046 179.654 177.584 0.040 0.000 1.177 48 A CA 2.085 54.124 52.037 0.003 0.000 0.636 48 A CB -0.790 18.135 19.000 -0.126 0.000 0.815 48 A HN 0.272 nan 8.150 nan 0.000 0.449 49 L N -1.486 119.653 121.223 -0.141 0.000 2.129 49 L HA -0.185 4.156 4.340 0.001 0.000 0.212 49 L C 1.913 178.621 176.870 -0.270 0.000 1.087 49 L CA 1.957 56.618 54.840 -0.298 0.000 0.757 49 L CB -0.605 41.105 42.059 -0.581 0.000 0.896 49 L HN 0.508 nan 8.230 nan 0.000 0.434 50 Y N -0.965 119.445 120.300 0.183 0.000 2.462 50 Y HA 0.439 4.989 4.550 0.001 0.000 0.261 50 Y C 1.647 177.632 175.900 0.143 0.000 1.146 50 Y CA -0.031 58.153 58.100 0.139 0.000 1.283 50 Y CB -0.690 37.843 38.460 0.122 0.000 1.090 50 Y HN 0.169 nan 8.280 nan 0.000 0.526 51 A N 1.437 124.463 122.820 0.344 0.000 3.091 51 A HA 0.232 4.552 4.320 0.001 0.000 0.264 51 A C 0.046 177.781 177.584 0.252 0.000 1.673 51 A CA -0.432 51.797 52.037 0.319 0.000 1.362 51 A CB -0.967 18.404 19.000 0.618 0.000 1.137 51 A HN 0.215 nan 8.150 nan 0.000 0.617 52 K N 1.269 121.739 120.400 0.117 0.000 2.281 52 K HA 0.480 4.801 4.320 0.001 0.000 0.272 52 K C -1.212 175.383 176.600 -0.009 0.000 1.048 52 K CA -0.064 56.331 56.287 0.181 0.000 0.898 52 K CB 1.019 33.686 32.500 0.279 0.000 1.128 52 K HN 0.486 nan 8.250 nan 0.000 0.460 53 F N 1.088 121.056 119.950 0.029 0.000 2.378 53 F HA 0.195 4.723 4.527 0.002 0.000 0.325 53 F C 0.652 176.399 175.800 -0.088 0.000 1.097 53 F CA -0.344 57.631 58.000 -0.041 0.000 1.079 53 F CB 1.206 40.217 39.000 0.018 0.000 1.240 53 F HN 0.485 nan 8.300 nan 0.000 0.519 54 D N 0.137 120.582 120.400 0.075 0.000 2.481 54 D HA 0.161 4.801 4.640 0.001 0.000 0.244 54 D C 0.353 176.696 176.300 0.073 0.000 1.057 54 D CA -0.466 53.546 54.000 0.019 0.000 0.848 54 D CB 1.750 42.497 40.800 -0.088 0.000 1.388 54 D HN 0.568 nan 8.370 nan 0.000 0.475 55 Q N 1.990 121.705 119.800 -0.143 0.000 2.224 55 Q HA -0.163 4.178 4.340 0.001 0.000 0.203 55 Q C 0.295 176.129 176.000 -0.276 0.000 0.970 55 Q CA 1.524 57.132 55.803 -0.324 0.000 0.865 55 Q CB 0.094 28.400 28.738 -0.719 0.000 0.922 55 Q HN 0.683 nan 8.270 nan 0.000 0.445 56 Y N -0.350 120.019 120.300 0.114 0.000 2.509 56 Y HA 0.232 4.783 4.550 0.001 0.000 0.270 56 Y C 0.440 176.126 175.900 -0.356 0.000 1.103 56 Y CA 0.087 58.186 58.100 -0.003 0.000 1.278 56 Y CB 0.572 39.014 38.460 -0.030 0.000 1.087 56 Y HN 0.082 nan 8.280 nan 0.000 0.542 57 R N -1.425 118.813 120.500 -0.438 0.000 2.733 57 R HA 0.352 4.693 4.340 0.001 0.000 0.272 57 R C -1.342 174.656 176.300 -0.503 0.000 1.029 57 R CA -1.175 54.459 56.100 -0.777 0.000 0.888 57 R CB 0.443 30.496 30.300 -0.412 0.000 1.251 57 R HN -0.004 nan 8.270 nan 0.000 0.464 58 Y N -0.269 119.799 120.300 -0.387 0.000 2.379 58 Y HA 0.487 5.038 4.550 0.001 0.000 0.337 58 Y C -0.121 175.498 175.900 -0.468 0.000 1.238 58 Y CA -0.191 57.678 58.100 -0.384 0.000 1.405 58 Y CB 0.726 38.698 38.460 -0.812 0.000 1.310 58 Y HN 0.760 nan 8.280 nan 0.000 0.569 59 T N 1.207 115.512 114.554 -0.415 0.000 2.912 59 T HA 0.655 5.005 4.350 0.001 0.000 0.288 59 T C -0.712 173.812 174.700 -0.292 0.000 1.030 59 T CA -1.290 60.541 62.100 -0.448 0.000 1.020 59 T CB 1.544 70.026 68.868 -0.642 0.000 1.056 59 T HN 0.795 nan 8.240 nan 0.000 0.480 60 R N 2.210 122.617 120.500 -0.155 0.000 2.393 60 R HA 0.464 4.804 4.340 0.001 0.000 0.315 60 R C -0.706 175.677 176.300 0.139 0.000 0.952 60 R CA -0.781 55.307 56.100 -0.020 0.000 0.842 60 R CB 1.038 31.331 30.300 -0.011 0.000 1.163 60 R HN 0.629 nan 8.270 nan 0.000 0.450 61 N N 3.749 122.485 118.700 0.059 0.000 2.531 61 N HA 0.125 4.866 4.740 0.001 0.000 0.268 61 N C -1.030 174.374 175.510 -0.177 0.000 1.023 61 N CA -0.722 52.333 53.050 0.008 0.000 0.896 61 N CB 2.230 40.753 38.487 0.060 0.000 1.233 61 N HN 0.222 nan 8.380 nan 0.000 0.512 62 L N 2.971 123.899 121.223 -0.491 0.000 2.455 62 L HA 0.094 4.434 4.340 0.001 0.000 0.272 62 L C 0.735 177.215 176.870 -0.651 0.000 1.174 62 L CA 0.491 54.857 54.840 -0.790 0.000 0.869 62 L CB 0.923 42.079 42.059 -1.505 0.000 1.130 62 L HN 0.332 nan 8.230 nan 0.000 0.474 63 V N 2.847 122.450 119.914 -0.517 0.000 2.908 63 V HA 0.277 4.398 4.120 0.001 0.000 0.240 63 V C 0.015 176.050 176.094 -0.098 0.000 1.117 63 V CA 0.678 62.670 62.300 -0.512 0.000 1.133 63 V CB 0.146 31.576 31.823 -0.655 0.000 0.857 63 V HN 0.911 nan 8.190 nan 0.000 0.478 64 D N -1.903 118.479 120.400 -0.029 0.000 2.837 64 D HA 0.324 4.965 4.640 0.001 0.000 0.220 64 D C -0.116 176.228 176.300 0.072 0.000 1.236 64 D CA -0.364 53.734 54.000 0.163 0.000 0.838 64 D CB 1.811 42.711 40.800 0.166 0.000 1.647 64 D HN -0.033 nan 8.370 nan 0.000 0.486 65 Q N 1.618 121.450 119.800 0.053 0.000 2.246 65 Q HA 0.247 4.588 4.340 0.001 0.000 0.202 65 Q C 0.950 176.704 176.000 -0.410 0.000 0.883 65 Q CA 0.210 55.953 55.803 -0.100 0.000 0.952 65 Q CB 0.886 29.632 28.738 0.013 0.000 1.078 65 Q HN 0.779 nan 8.270 nan 0.000 0.493 66 G N 2.691 111.069 108.800 -0.703 0.000 2.361 66 G HA2 -0.343 3.618 3.960 0.001 0.000 0.294 66 G HA3 -0.343 3.618 3.960 0.001 0.000 0.294 66 G C 0.086 174.534 174.900 -0.753 0.000 1.004 66 G CA 0.541 44.799 45.100 -1.403 0.000 0.870 66 G HN 0.565 nan 8.290 nan 0.000 0.510 67 N N -1.927 116.487 118.700 -0.477 0.000 2.725 67 N HA -0.248 4.493 4.740 0.001 0.000 0.249 67 N C 1.732 177.120 175.510 -0.204 0.000 1.103 67 N CA 2.414 55.279 53.050 -0.309 0.000 0.707 67 N CB -1.270 37.027 38.487 -0.317 0.000 1.043 67 N HN 2.167 nan 8.380 nan 0.000 0.553 68 G N -0.858 107.819 108.800 -0.205 0.000 2.205 68 G HA2 -0.365 3.596 3.960 0.001 0.000 0.261 68 G HA3 -0.365 3.596 3.960 0.001 0.000 0.261 68 G C 1.008 175.876 174.900 -0.053 0.000 0.980 68 G CA 0.840 45.881 45.100 -0.099 0.000 0.632 68 G HN 0.393 nan 8.290 nan 0.000 0.533 69 K N -0.535 119.800 120.400 -0.108 0.000 2.314 69 K HA 0.345 4.666 4.320 0.001 0.000 0.198 69 K C 0.707 177.375 176.600 0.114 0.000 1.045 69 K CA 1.255 57.585 56.287 0.072 0.000 0.988 69 K CB 0.100 32.731 32.500 0.218 0.000 0.783 69 K HN 0.913 nan 8.250 nan 0.000 0.484 70 F N -1.730 118.169 119.950 -0.085 0.000 2.741 70 F HA 0.491 5.019 4.527 0.002 0.000 0.311 70 F C -1.308 174.455 175.800 -0.062 0.000 1.149 70 F CA -1.589 56.331 58.000 -0.134 0.000 0.930 70 F CB 0.565 39.257 39.000 -0.514 0.000 1.312 70 F HN -0.351 nan 8.300 nan 0.000 0.450 71 N N 1.707 120.592 118.700 0.308 0.000 2.392 71 N HA 0.568 5.309 4.740 0.001 0.000 0.283 71 N C -1.850 173.812 175.510 0.253 0.000 1.003 71 N CA -0.404 52.774 53.050 0.213 0.000 0.892 71 N CB 2.174 40.783 38.487 0.203 0.000 1.193 71 N HN 0.816 nan 8.380 nan 0.000 0.487 72 L N 4.021 125.360 121.223 0.193 0.000 2.305 72 L HA 0.629 4.970 4.340 0.001 0.000 0.284 72 L C -0.544 176.283 176.870 -0.071 0.000 1.013 72 L CA -0.391 54.478 54.840 0.047 0.000 0.819 72 L CB 0.622 42.733 42.059 0.086 0.000 1.227 72 L HN 0.566 nan 8.230 nan 0.000 0.417 73 M N 3.836 123.394 119.600 -0.069 0.000 2.618 73 M HA 0.611 5.092 4.480 0.001 0.000 0.281 73 M C -1.573 174.685 176.300 -0.069 0.000 1.267 73 M CA -0.797 54.446 55.300 -0.094 0.000 0.845 73 M CB 2.294 34.917 32.600 0.039 0.000 1.732 73 M HN 0.348 nan 8.290 nan 0.000 0.461 74 I N 2.369 122.879 120.570 -0.099 0.000 2.378 74 I HA 0.429 4.600 4.170 0.001 0.000 0.291 74 I C -1.402 174.649 176.117 -0.109 0.000 0.992 74 I CA -0.903 60.352 61.300 -0.075 0.000 1.154 74 I CB 2.042 39.998 38.000 -0.074 0.000 1.315 74 I HN 0.534 nan 8.210 nan 0.000 0.448 75 L N 6.486 127.636 121.223 -0.121 0.000 2.317 75 L HA 0.433 4.774 4.340 0.001 0.000 0.281 75 L C -0.831 175.807 176.870 -0.387 0.000 1.024 75 L CA -0.089 54.553 54.840 -0.331 0.000 0.810 75 L CB 1.474 43.230 42.059 -0.505 0.000 1.240 75 L HN 0.577 nan 8.230 nan 0.000 0.427 76 C N 2.624 121.554 119.300 -0.616 0.000 2.301 76 C HA 0.520 4.981 4.460 0.001 0.000 0.323 76 C C -1.040 173.655 174.990 -0.492 0.000 1.265 76 C CA -1.013 57.536 59.018 -0.781 0.000 1.503 76 C CB -0.170 26.636 27.740 -1.557 0.000 2.195 76 C HN 0.705 nan 8.230 nan 0.000 0.477 77 W N 2.652 123.995 121.300 0.071 0.000 2.318 77 W HA 0.550 5.211 4.660 0.001 0.000 0.315 77 W C 0.657 177.362 176.519 0.309 0.000 1.033 77 W CA -0.289 57.219 57.345 0.273 0.000 1.275 77 W CB 0.620 30.167 29.460 0.144 0.000 1.250 77 W HN 0.949 nan 8.180 nan 0.000 0.421 78 G N 1.653 110.603 108.800 0.251 0.000 2.651 78 G HA2 0.230 4.191 3.960 0.001 0.000 0.260 78 G HA3 0.230 4.191 3.960 0.001 0.000 0.260 78 G C -0.471 174.211 174.900 -0.364 0.000 1.216 78 G CA -0.724 44.194 45.100 -0.304 0.000 0.913 78 G HN 0.448 nan 8.290 nan 0.000 0.535 79 E N -0.393 119.648 120.200 -0.265 0.000 2.480 79 E HA 0.360 4.711 4.350 0.001 0.000 0.258 79 E C 1.216 177.720 176.600 -0.159 0.000 0.984 79 E CA 1.469 57.775 56.400 -0.158 0.000 0.930 79 E CB 0.428 30.057 29.700 -0.118 0.000 0.936 79 E HN 1.043 nan 8.360 nan 0.000 0.466 80 G N 2.811 111.565 108.800 -0.077 0.000 2.179 80 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 80 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 80 G C -0.131 174.903 174.900 0.223 0.000 0.977 80 G CA 0.128 45.230 45.100 0.003 0.000 0.641 80 G HN 0.731 nan 8.290 nan 0.000 0.533 81 H N 0.403 119.583 119.070 0.183 0.000 2.629 81 H HA 0.505 5.061 4.556 0.001 0.000 0.357 81 H C 0.814 176.371 175.328 0.382 0.000 1.121 81 H CA 0.010 56.241 56.048 0.304 0.000 1.406 81 H CB 1.354 31.358 29.762 0.403 0.000 1.456 81 H HN 0.534 nan 8.280 nan 0.000 0.579 82 G N 0.421 109.534 108.800 0.522 0.000 2.649 82 G HA2 0.357 4.317 3.960 0.001 0.000 0.290 82 G HA3 0.357 4.317 3.960 0.001 0.000 0.290 82 G C -1.006 174.181 174.900 0.477 0.000 1.426 82 G CA -0.610 44.750 45.100 0.434 0.000 0.794 82 G HN 0.629 nan 8.290 nan 0.000 0.483 83 S N -1.026 114.900 115.700 0.377 0.000 2.758 83 S HA 0.799 5.270 4.470 0.001 0.000 0.292 83 S C 0.748 175.516 174.600 0.280 0.000 1.131 83 S CA 0.396 58.823 58.200 0.378 0.000 0.997 83 S CB 1.298 64.691 63.200 0.322 0.000 1.111 83 S HN 1.730 nan 8.310 nan 0.000 0.552 84 S N 0.043 115.909 115.700 0.276 0.000 2.655 84 S HA 0.511 4.982 4.470 0.001 0.000 0.265 84 S C 0.103 174.868 174.600 0.275 0.000 1.240 84 S CA -0.946 57.381 58.200 0.210 0.000 0.986 84 S CB -0.341 62.957 63.200 0.164 0.000 0.985 84 S HN 0.670 nan 8.310 nan 0.000 0.562 85 I N 3.330 123.971 120.570 0.117 0.000 2.471 85 I HA 0.277 4.448 4.170 0.001 0.000 0.286 85 I C 0.614 176.834 176.117 0.171 0.000 1.079 85 I CA -0.116 61.172 61.300 -0.019 0.000 1.398 85 I CB 0.013 37.816 38.000 -0.328 0.000 1.403 85 I HN 0.764 nan 8.210 nan 0.000 0.530 86 H N 3.859 122.988 119.070 0.098 0.000 2.990 86 H HA 0.499 5.056 4.556 0.001 0.000 0.343 86 H C -1.732 173.527 175.328 -0.114 0.000 1.270 86 H CA -1.057 55.056 56.048 0.108 0.000 1.118 86 H CB 1.447 31.227 29.762 0.029 0.000 1.861 86 H HN 0.522 nan 8.280 nan 0.000 0.544 87 D N -0.566 119.832 120.400 -0.004 0.000 2.564 87 D HA 0.196 4.837 4.640 0.001 0.000 0.273 87 D C -0.256 175.733 176.300 -0.519 0.000 1.192 87 D CA -0.625 53.268 54.000 -0.179 0.000 1.080 87 D CB 0.790 41.696 40.800 0.177 0.000 1.160 87 D HN 0.749 nan 8.370 nan 0.000 0.607 88 H N -2.471 116.543 119.070 -0.095 0.000 2.665 88 H HA 0.303 4.860 4.556 0.001 0.000 0.248 88 H C -0.552 174.299 175.328 -0.797 0.000 1.175 88 H CA -0.232 55.561 56.048 -0.425 0.000 0.952 88 H CB 0.151 29.790 29.762 -0.205 0.000 1.883 88 H HN 0.347 nan 8.280 nan 0.000 0.623 89 T N 2.057 116.349 114.554 -0.437 0.000 3.882 89 T HA -0.225 4.126 4.350 0.001 0.000 0.366 89 T C -0.099 174.450 174.700 -0.250 0.000 0.760 89 T CA 0.951 62.816 62.100 -0.393 0.000 1.931 89 T CB -1.304 67.131 68.868 -0.721 0.000 1.807 89 T HN 0.749 nan 8.240 nan 0.000 0.790 90 D N -1.204 119.127 120.400 -0.115 0.000 2.911 90 D HA -0.146 4.495 4.640 0.001 0.000 0.227 90 D C 0.184 176.448 176.300 -0.060 0.000 1.164 90 D CA 1.600 55.561 54.000 -0.065 0.000 0.782 90 D CB -1.155 39.623 40.800 -0.036 0.000 1.094 90 D HN 0.667 nan 8.370 nan 0.000 0.425 91 S N -1.011 114.649 115.700 -0.067 0.000 2.648 91 S HA 0.382 4.852 4.470 0.001 0.000 0.305 91 S C -0.146 174.490 174.600 0.060 0.000 1.094 91 S CA -0.717 57.534 58.200 0.084 0.000 0.983 91 S CB 2.033 65.447 63.200 0.355 0.000 1.101 91 S HN 0.122 nan 8.310 nan 0.000 0.514 92 H N 0.224 119.477 119.070 0.304 0.000 2.652 92 H HA 0.314 4.870 4.556 0.001 0.000 0.349 92 H C -0.463 175.023 175.328 0.263 0.000 1.099 92 H CA 0.039 56.217 56.048 0.216 0.000 1.417 92 H CB 1.002 31.025 29.762 0.435 0.000 1.457 92 H HN 0.474 nan 8.280 nan 0.000 0.568 93 C N 6.248 125.539 119.300 -0.014 0.000 2.432 93 C HA 0.482 4.943 4.460 0.001 0.000 0.334 93 C C -1.009 173.899 174.990 -0.137 0.000 1.155 93 C CA -0.709 58.452 59.018 0.239 0.000 1.335 93 C CB -1.386 26.522 27.740 0.279 0.000 1.964 93 C HN 0.634 nan 8.230 nan 0.000 0.444 94 F N 5.416 125.418 119.950 0.088 0.000 2.469 94 F HA 0.696 5.224 4.527 0.001 0.000 0.332 94 F C 0.012 175.726 175.800 -0.144 0.000 1.103 94 F CA -0.760 57.268 58.000 0.048 0.000 0.979 94 F CB 1.445 40.479 39.000 0.056 0.000 1.137 94 F HN 0.403 nan 8.300 nan 0.000 0.463 95 L N 4.349 125.583 121.223 0.020 0.000 2.404 95 L HA 0.484 4.825 4.340 0.001 0.000 0.272 95 L C -1.196 175.597 176.870 -0.128 0.000 0.980 95 L CA -0.528 54.149 54.840 -0.271 0.000 0.836 95 L CB 1.419 43.315 42.059 -0.272 0.000 1.238 95 L HN 0.623 nan 8.230 nan 0.000 0.408 96 K N 5.772 126.090 120.400 -0.136 0.000 2.323 96 K HA 0.391 4.712 4.320 0.001 0.000 0.259 96 K C -1.291 175.276 176.600 -0.055 0.000 0.947 96 K CA -0.797 55.460 56.287 -0.050 0.000 0.819 96 K CB 1.620 34.117 32.500 -0.005 0.000 1.109 96 K HN 0.514 nan 8.250 nan 0.000 0.429 97 L N 6.432 127.632 121.223 -0.039 0.000 2.360 97 L HA 0.130 4.471 4.340 0.001 0.000 0.276 97 L C 1.115 177.967 176.870 -0.031 0.000 1.121 97 L CA 0.436 55.255 54.840 -0.035 0.000 0.845 97 L CB 0.949 42.989 42.059 -0.032 0.000 1.143 97 L HN 0.826 nan 8.230 nan 0.000 0.452 98 L N 2.538 123.715 121.223 -0.076 0.000 2.515 98 L HA 0.205 4.546 4.340 0.001 0.000 0.223 98 L C 0.579 177.498 176.870 0.082 0.000 1.079 98 L CA 0.244 55.026 54.840 -0.096 0.000 0.857 98 L CB 0.308 42.019 42.059 -0.580 0.000 1.050 98 L HN 0.644 nan 8.230 nan 0.000 0.476 99 Q N -0.516 119.328 119.800 0.073 0.000 2.403 99 Q HA 0.453 4.794 4.340 0.001 0.000 0.267 99 Q C -0.404 175.667 176.000 0.119 0.000 0.991 99 Q CA 0.214 56.123 55.803 0.177 0.000 0.906 99 Q CB 2.158 31.098 28.738 0.337 0.000 1.422 99 Q HN 0.157 nan 8.270 nan 0.000 0.400 100 G N 2.752 111.609 108.800 0.095 0.000 2.584 100 G HA2 -0.217 3.744 3.960 0.001 0.000 0.229 100 G HA3 -0.217 3.744 3.960 0.001 0.000 0.229 100 G C -1.133 173.771 174.900 0.007 0.000 1.320 100 G CA -0.170 44.963 45.100 0.055 0.000 0.891 100 G HN 0.698 nan 8.290 nan 0.000 0.573 101 N N -0.713 117.970 118.700 -0.028 0.000 2.284 101 N HA 0.702 5.442 4.740 0.001 0.000 0.289 101 N C -0.939 174.486 175.510 -0.141 0.000 1.179 101 N CA -0.556 52.453 53.050 -0.068 0.000 0.774 101 N CB 2.105 40.563 38.487 -0.048 0.000 1.548 101 N HN 0.576 nan 8.380 nan 0.000 0.473 102 L N 0.691 121.803 121.223 -0.186 0.000 2.401 102 L HA 0.468 4.809 4.340 0.001 0.000 0.266 102 L C -0.027 176.715 176.870 -0.213 0.000 0.991 102 L CA -0.767 53.896 54.840 -0.294 0.000 0.818 102 L CB 2.674 44.457 42.059 -0.459 0.000 1.321 102 L HN 0.312 nan 8.230 nan 0.000 0.413 103 K N 2.816 123.090 120.400 -0.209 0.000 2.211 103 K HA 0.291 4.612 4.320 0.001 0.000 0.275 103 K C -0.769 175.735 176.600 -0.159 0.000 1.024 103 K CA -0.376 55.825 56.287 -0.143 0.000 0.887 103 K CB 1.222 33.660 32.500 -0.102 0.000 1.084 103 K HN 0.594 nan 8.250 nan 0.000 0.463 104 E N 3.295 123.421 120.200 -0.123 0.000 2.133 104 E HA 0.196 4.547 4.350 0.001 0.000 0.274 104 E C -1.316 175.238 176.600 -0.076 0.000 0.930 104 E CA -0.612 55.722 56.400 -0.110 0.000 0.770 104 E CB 1.500 31.165 29.700 -0.059 0.000 1.104 104 E HN 0.509 nan 8.360 nan 0.000 0.403 105 T N 5.116 119.635 114.554 -0.058 0.000 2.779 105 T HA 0.386 4.737 4.350 0.001 0.000 0.280 105 T C -0.151 174.484 174.700 -0.107 0.000 0.987 105 T CA -0.569 61.462 62.100 -0.115 0.000 0.966 105 T CB 0.533 69.352 68.868 -0.082 0.000 0.933 105 T HN 0.371 nan 8.240 nan 0.000 0.442 106 L N 3.560 124.637 121.223 -0.243 0.000 2.325 106 L HA 0.672 5.013 4.340 0.001 0.000 0.279 106 L C -0.887 175.739 176.870 -0.407 0.000 1.054 106 L CA -0.769 53.967 54.840 -0.174 0.000 0.804 106 L CB 0.877 42.861 42.059 -0.124 0.000 1.200 106 L HN 0.568 nan 8.230 nan 0.000 0.436 107 F N -0.272 119.584 119.950 -0.158 0.000 2.576 107 F HA 0.368 4.896 4.527 0.001 0.000 0.313 107 F C 0.190 175.841 175.800 -0.248 0.000 1.078 107 F CA -0.929 56.955 58.000 -0.192 0.000 0.921 107 F CB 1.830 40.683 39.000 -0.245 0.000 1.232 107 F HN 0.385 nan 8.300 nan 0.000 0.459 108 D N 0.430 120.837 120.400 0.012 0.000 2.354 108 D HA 0.066 4.707 4.640 0.001 0.000 0.247 108 D C -0.694 175.535 176.300 -0.118 0.000 1.138 108 D CA -0.093 53.890 54.000 -0.027 0.000 0.958 108 D CB 0.847 41.670 40.800 0.038 0.000 1.144 108 D HN 0.338 nan 8.370 nan 0.000 0.458 109 W N 2.055 123.288 121.300 -0.112 0.000 2.223 109 W HA 0.158 4.819 4.660 0.001 0.000 0.334 109 W C -1.245 175.218 176.519 -0.093 0.000 1.334 109 W CA -0.881 56.366 57.345 -0.163 0.000 1.246 109 W CB -0.237 29.157 29.460 -0.109 0.000 1.184 109 W HN 0.138 nan 8.180 nan 0.000 0.563 110 P HA 0.067 nan 4.420 nan 0.000 0.274 110 P C -0.401 176.986 177.300 0.146 0.000 1.246 110 P CA -0.089 63.079 63.100 0.113 0.000 0.795 110 P CB 1.086 32.856 31.700 0.118 0.000 1.006 111 D N 0.597 121.058 120.400 0.102 0.000 2.423 111 D HA 0.117 4.758 4.640 0.001 0.000 0.255 111 D C 1.326 177.676 176.300 0.083 0.000 1.174 111 D CA -0.421 53.627 54.000 0.081 0.000 1.008 111 D CB 0.984 41.818 40.800 0.057 0.000 1.101 111 D HN 0.289 nan 8.370 nan 0.000 0.516 112 K N -0.007 120.431 120.400 0.062 0.000 2.209 112 K HA -0.106 4.215 4.320 0.001 0.000 0.204 112 K C 0.939 177.574 176.600 0.060 0.000 1.048 112 K CA 0.734 57.057 56.287 0.060 0.000 0.940 112 K CB 0.087 32.610 32.500 0.039 0.000 0.729 112 K HN 0.208 nan 8.250 nan 0.000 0.451 113 K N 1.996 122.426 120.400 0.050 0.000 2.350 113 K HA 0.009 4.330 4.320 0.001 0.000 0.279 113 K C -0.257 176.374 176.600 0.051 0.000 1.027 113 K CA -0.047 56.266 56.287 0.043 0.000 0.969 113 K CB 0.981 33.501 32.500 0.034 0.000 0.954 113 K HN -0.147 nan 8.250 nan 0.000 0.474 114 S N 3.763 119.489 115.700 0.044 0.000 2.533 114 S HA 0.083 4.554 4.470 0.001 0.000 0.282 114 S C -0.535 174.089 174.600 0.041 0.000 1.304 114 S CA -0.245 57.982 58.200 0.046 0.000 1.063 114 S CB -0.012 63.204 63.200 0.026 0.000 0.881 114 S HN 0.812 nan 8.310 nan 0.000 0.493 115 N N 2.222 120.950 118.700 0.048 0.000 3.043 115 N HA 0.099 4.840 4.740 0.001 0.000 0.243 115 N C -1.830 173.708 175.510 0.046 0.000 1.347 115 N CA -0.539 52.536 53.050 0.043 0.000 0.896 115 N CB 1.753 40.266 38.487 0.044 0.000 1.501 115 N HN 0.743 nan 8.380 nan 0.000 0.504 116 E N 1.321 121.548 120.200 0.044 0.000 2.384 116 E HA 0.128 4.479 4.350 0.001 0.000 0.266 116 E C -0.314 176.326 176.600 0.067 0.000 1.012 116 E CA 0.284 56.715 56.400 0.051 0.000 0.901 116 E CB 0.479 30.210 29.700 0.051 0.000 0.967 116 E HN 0.350 nan 8.360 nan 0.000 0.435 117 M N 5.170 124.812 119.600 0.069 0.000 2.108 117 M HA 0.222 4.703 4.480 0.001 0.000 0.347 117 M C -0.625 175.830 176.300 0.260 0.000 1.326 117 M CA -0.448 54.920 55.300 0.114 0.000 1.126 117 M CB 0.560 33.133 32.600 -0.045 0.000 1.606 117 M HN 0.325 nan 8.290 nan 0.000 0.462 118 I N 5.133 125.827 120.570 0.207 0.000 2.331 118 I HA 0.197 4.368 4.170 0.001 0.000 0.292 118 I C 0.525 176.667 176.117 0.042 0.000 0.998 118 I CA -0.661 60.723 61.300 0.140 0.000 1.267 118 I CB 1.000 39.035 38.000 0.057 0.000 1.386 118 I HN 0.679 nan 8.210 nan 0.000 0.476 119 K N 6.035 126.333 120.400 -0.170 0.000 2.485 119 K HA 0.090 4.411 4.320 0.001 0.000 0.277 119 K C 0.210 176.601 176.600 -0.348 0.000 0.990 119 K CA -0.054 55.840 56.287 -0.655 0.000 0.994 119 K CB 1.064 33.138 32.500 -0.711 0.000 0.906 119 K HN 0.479 nan 8.250 nan 0.000 0.488 120 K N 0.690 120.875 120.400 -0.359 0.000 2.137 120 K HA -0.033 4.287 4.320 0.001 0.000 0.202 120 K C 0.294 176.790 176.600 -0.173 0.000 1.052 120 K CA 1.028 57.199 56.287 -0.192 0.000 0.961 120 K CB 0.185 32.598 32.500 -0.145 0.000 0.741 120 K HN 0.898 nan 8.250 nan 0.000 0.452 121 S N -0.149 115.418 115.700 -0.222 0.000 2.643 121 S HA 0.272 4.743 4.470 0.001 0.000 0.266 121 S C -1.892 172.602 174.600 -0.177 0.000 1.130 121 S CA -1.267 56.838 58.200 -0.158 0.000 0.817 121 S CB 1.550 64.686 63.200 -0.106 0.000 1.107 121 S HN 0.237 nan 8.310 nan 0.000 0.471 122 E N -0.232 119.895 120.200 -0.122 0.000 2.412 122 E HA 0.785 5.136 4.350 0.001 0.000 0.279 122 E C -1.197 175.359 176.600 -0.073 0.000 0.984 122 E CA -1.277 55.059 56.400 -0.107 0.000 0.788 122 E CB 2.018 31.654 29.700 -0.106 0.000 1.277 122 E HN 1.023 nan 8.360 nan 0.000 0.455 123 R N -0.073 120.388 120.500 -0.065 0.000 2.692 123 R HA 0.536 4.876 4.340 0.001 0.000 0.269 123 R C -1.423 174.843 176.300 -0.057 0.000 1.030 123 R CA -0.959 55.110 56.100 -0.052 0.000 0.882 123 R CB 1.752 32.028 30.300 -0.041 0.000 1.250 123 R HN 0.407 nan 8.270 nan 0.000 0.465 124 T N 2.728 117.253 114.554 -0.049 0.000 2.749 124 T HA 0.375 4.726 4.350 0.001 0.000 0.287 124 T C -0.090 174.579 174.700 -0.052 0.000 0.970 124 T CA -0.625 61.441 62.100 -0.056 0.000 0.980 124 T CB 0.516 69.358 68.868 -0.044 0.000 0.924 124 T HN 0.255 nan 8.240 nan 0.000 0.456 125 L N 4.504 125.686 121.223 -0.069 0.000 2.276 125 L HA 0.534 4.875 4.340 0.001 0.000 0.286 125 L C 0.845 177.682 176.870 -0.055 0.000 1.061 125 L CA -0.669 54.136 54.840 -0.059 0.000 0.807 125 L CB 0.789 42.803 42.059 -0.074 0.000 1.177 125 L HN 0.410 nan 8.230 nan 0.000 0.429 126 R N 1.257 121.736 120.500 -0.035 0.000 2.782 126 R HA 0.294 4.635 4.340 0.001 0.000 0.258 126 R C -0.365 175.925 176.300 -0.016 0.000 1.055 126 R CA -1.029 55.056 56.100 -0.024 0.000 1.065 126 R CB 1.298 31.588 30.300 -0.016 0.000 1.172 126 R HN 0.538 nan 8.270 nan 0.000 0.510 127 E N 1.162 121.360 120.200 -0.003 0.000 2.652 127 E HA -0.252 4.099 4.350 0.001 0.000 0.255 127 E C -0.526 176.074 176.600 0.000 0.000 0.952 127 E CA 0.927 57.332 56.400 0.009 0.000 0.947 127 E CB -0.014 29.701 29.700 0.026 0.000 0.912 127 E HN 0.675 nan 8.360 nan 0.000 0.489 128 N N 1.228 119.927 118.700 -0.003 0.000 2.972 128 N HA -0.274 4.467 4.740 0.001 0.000 0.225 128 N C -0.307 175.201 175.510 -0.004 0.000 0.883 128 N CA 1.064 54.107 53.050 -0.011 0.000 1.010 128 N CB -0.641 37.830 38.487 -0.026 0.000 1.052 128 N HN 0.695 nan 8.380 nan 0.000 0.598 129 Q N 0.895 120.692 119.800 -0.004 0.000 2.340 129 Q HA 0.398 4.739 4.340 0.001 0.000 0.249 129 Q C -0.885 175.121 176.000 0.009 0.000 0.957 129 Q CA -0.063 55.742 55.803 0.002 0.000 0.882 129 Q CB 1.092 29.827 28.738 -0.004 0.000 1.235 129 Q HN 0.365 nan 8.270 nan 0.000 0.439 130 C N 3.508 122.826 119.300 0.030 0.000 2.340 130 C HA 0.868 5.329 4.460 0.001 0.000 0.323 130 C C -0.231 174.809 174.990 0.084 0.000 1.260 130 C CA -0.278 58.774 59.018 0.055 0.000 1.464 130 C CB -0.057 27.733 27.740 0.083 0.000 2.156 130 C HN 0.872 nan 8.230 nan 0.000 0.476 131 A N 4.669 127.534 122.820 0.076 0.000 2.269 131 A HA 0.817 5.138 4.320 0.001 0.000 0.319 131 A C -1.490 176.181 177.584 0.145 0.000 1.110 131 A CA -0.378 51.714 52.037 0.090 0.000 0.847 131 A CB 0.835 19.864 19.000 0.049 0.000 1.161 131 A HN 1.158 nan 8.150 nan 0.000 0.497 132 Y N -0.181 120.091 120.300 -0.047 0.000 2.492 132 Y HA 0.724 5.274 4.550 0.001 0.000 0.346 132 Y C -1.116 174.672 175.900 -0.186 0.000 0.997 132 Y CA -1.035 56.961 58.100 -0.174 0.000 1.025 132 Y CB 1.566 39.910 38.460 -0.193 0.000 1.263 132 Y HN 0.784 nan 8.280 nan 0.000 0.454 133 I N 5.181 125.074 120.570 -1.128 0.000 2.918 133 I HA 0.497 4.668 4.170 0.001 0.000 0.301 133 I C -2.129 173.338 176.117 -1.084 0.000 1.312 133 I CA -0.619 60.112 61.300 -0.947 0.000 1.007 133 I CB 2.100 39.640 38.000 -0.765 0.000 1.281 133 I HN 0.929 nan 8.210 nan 0.000 0.440 134 N N 2.614 120.939 118.700 -0.625 0.000 2.708 134 N HA 0.351 5.091 4.740 0.001 0.000 0.257 134 N C -0.663 174.793 175.510 -0.089 0.000 1.373 134 N CA -0.706 52.139 53.050 -0.342 0.000 0.843 134 N CB 0.839 39.183 38.487 -0.238 0.000 1.503 134 N HN 0.341 nan 8.380 nan 0.000 0.504 135 D N -0.476 119.956 120.400 0.053 0.000 2.221 135 D HA -0.147 4.494 4.640 0.001 0.000 0.204 135 D C 1.423 177.887 176.300 0.274 0.000 0.982 135 D CA 1.824 55.997 54.000 0.287 0.000 0.857 135 D CB -0.269 40.711 40.800 0.300 0.000 0.934 135 D HN 0.664 nan 8.370 nan 0.000 0.475 136 S N -0.186 115.571 115.700 0.094 0.000 2.423 136 S HA -0.069 4.402 4.470 0.001 0.000 0.231 136 S C 2.116 176.775 174.600 0.098 0.000 1.014 136 S CA 0.398 58.637 58.200 0.066 0.000 0.965 136 S CB -0.368 62.851 63.200 0.033 0.000 0.785 136 S HN 0.266 nan 8.310 nan 0.000 0.495 137 I N 1.304 121.918 120.570 0.074 0.000 2.339 137 I HA 0.301 4.472 4.170 0.001 0.000 0.245 137 I C 1.661 177.812 176.117 0.056 0.000 1.096 137 I CA 0.821 62.146 61.300 0.041 0.000 1.408 137 I CB -0.479 37.505 38.000 -0.026 0.000 1.092 137 I HN 0.625 nan 8.210 nan 0.000 0.423 138 G N 0.061 108.893 108.800 0.053 0.000 2.356 138 G HA2 0.248 4.209 3.960 0.001 0.000 0.266 138 G HA3 0.248 4.209 3.960 0.001 0.000 0.266 138 G C -1.477 173.232 174.900 -0.318 0.000 1.312 138 G CA -0.877 44.170 45.100 -0.089 0.000 0.922 138 G HN -0.022 nan 8.290 nan 0.000 0.480 139 L N 0.571 121.512 121.223 -0.470 0.000 2.304 139 L HA 0.871 5.212 4.340 0.001 0.000 0.268 139 L C 0.368 177.145 176.870 -0.154 0.000 1.010 139 L CA -1.116 53.424 54.840 -0.500 0.000 0.813 139 L CB 2.243 43.794 42.059 -0.848 0.000 1.315 139 L HN 1.036 nan 8.230 nan 0.000 0.445 140 H N -0.914 118.013 119.070 -0.239 0.000 2.990 140 H HA 0.630 5.186 4.556 0.001 0.000 0.336 140 H C -1.588 173.652 175.328 -0.147 0.000 1.306 140 H CA -1.247 54.752 56.048 -0.082 0.000 1.118 140 H CB 2.225 31.951 29.762 -0.059 0.000 1.856 140 H HN 0.466 nan 8.280 nan 0.000 0.538 141 R N 1.821 122.364 120.500 0.072 0.000 2.670 141 R HA 0.574 4.915 4.340 0.001 0.000 0.289 141 R C -1.866 174.336 176.300 -0.164 0.000 0.965 141 R CA -0.883 55.224 56.100 0.012 0.000 0.899 141 R CB 2.488 32.883 30.300 0.159 0.000 1.173 141 R HN 0.467 nan 8.270 nan 0.000 0.456 142 V N 3.327 123.154 119.914 -0.145 0.000 2.588 142 V HA 0.451 4.572 4.120 0.001 0.000 0.304 142 V C -0.836 175.069 176.094 -0.314 0.000 1.042 142 V CA -0.661 61.460 62.300 -0.298 0.000 0.877 142 V CB 1.913 33.538 31.823 -0.330 0.000 0.996 142 V HN 0.842 nan 8.190 nan 0.000 0.425 143 E N 2.604 122.582 120.200 -0.370 0.000 2.331 143 E HA 0.340 4.691 4.350 0.001 0.000 0.275 143 E C -1.195 175.213 176.600 -0.320 0.000 0.895 143 E CA -0.889 55.361 56.400 -0.251 0.000 0.753 143 E CB 2.281 31.937 29.700 -0.073 0.000 1.216 143 E HN 0.575 nan 8.360 nan 0.000 0.434 144 N N 2.064 120.644 118.700 -0.202 0.000 2.500 144 N HA 0.071 4.812 4.740 0.001 0.000 0.236 144 N C 0.267 175.742 175.510 -0.058 0.000 1.022 144 N CA -0.329 52.634 53.050 -0.145 0.000 0.935 144 N CB 1.182 39.665 38.487 -0.007 0.000 1.147 144 N HN 0.401 nan 8.380 nan 0.000 0.512 145 V N 1.014 120.884 119.914 -0.072 0.000 3.623 145 V HA 0.194 4.315 4.120 0.001 0.000 0.271 145 V C 1.011 177.067 176.094 -0.064 0.000 1.248 145 V CA -0.270 61.996 62.300 -0.055 0.000 1.156 145 V CB -0.773 31.035 31.823 -0.025 0.000 0.870 145 V HN 0.502 nan 8.190 nan 0.000 0.453 146 S N 0.222 115.895 115.700 -0.045 0.000 2.560 146 S HA 0.129 4.600 4.470 0.001 0.000 0.284 146 S C 0.961 175.522 174.600 -0.066 0.000 1.327 146 S CA -0.082 58.116 58.200 -0.004 0.000 1.055 146 S CB 0.072 63.275 63.200 0.006 0.000 0.868 146 S HN 0.674 nan 8.310 nan 0.000 0.506 147 H N 2.292 121.363 119.070 0.002 0.000 2.592 147 H HA 0.102 4.659 4.556 0.001 0.000 0.265 147 H C 1.509 176.832 175.328 -0.009 0.000 0.955 147 H CA 1.261 57.309 56.048 0.001 0.000 1.175 147 H CB 0.512 30.277 29.762 0.005 0.000 1.433 147 H HN 0.814 nan 8.280 nan 0.000 0.537 148 T N -2.693 111.914 114.554 0.088 0.000 3.009 148 T HA 0.128 4.479 4.350 0.001 0.000 0.267 148 T C 0.331 175.037 174.700 0.010 0.000 0.942 148 T CA -0.286 61.839 62.100 0.042 0.000 0.883 148 T CB 0.969 69.864 68.868 0.044 0.000 1.192 148 T HN -0.069 nan 8.240 nan 0.000 0.524 149 E N 2.536 122.743 120.200 0.011 0.000 2.216 149 E HA 0.463 4.814 4.350 0.001 0.000 0.260 149 E C -3.032 173.582 176.600 0.024 0.000 0.880 149 E CA -2.383 54.025 56.400 0.012 0.000 0.765 149 E CB 2.297 32.013 29.700 0.028 0.000 1.174 149 E HN 0.186 nan 8.360 nan 0.000 0.417 150 P HA 0.185 nan 4.420 nan 0.000 0.272 150 P C -1.022 176.417 177.300 0.230 0.000 1.223 150 P CA -0.061 63.099 63.100 0.099 0.000 0.784 150 P CB 0.836 32.461 31.700 -0.125 0.000 0.923 151 A N 1.919 124.957 122.820 0.365 0.000 2.356 151 A HA 0.727 5.048 4.320 0.001 0.000 0.323 151 A C -1.167 176.694 177.584 0.462 0.000 1.119 151 A CA -0.592 51.624 52.037 0.298 0.000 0.790 151 A CB 1.160 20.214 19.000 0.091 0.000 1.273 151 A HN 0.322 nan 8.150 nan 0.000 0.452 152 V N 1.481 121.561 119.914 0.276 0.000 2.686 152 V HA 0.684 4.805 4.120 0.001 0.000 0.306 152 V C -0.177 175.943 176.094 0.044 0.000 1.065 152 V CA -0.297 62.083 62.300 0.133 0.000 0.894 152 V CB 1.861 33.600 31.823 -0.140 0.000 1.004 152 V HN 1.217 nan 8.190 nan 0.000 0.424 153 S N 4.294 120.092 115.700 0.162 0.000 2.570 153 S HA 0.872 5.343 4.470 0.001 0.000 0.286 153 S C -1.200 173.496 174.600 0.161 0.000 1.099 153 S CA -0.804 57.495 58.200 0.165 0.000 0.913 153 S CB 2.268 65.704 63.200 0.394 0.000 1.085 153 S HN 0.673 nan 8.310 nan 0.000 0.480 154 L N 2.471 123.725 121.223 0.051 0.000 2.305 154 L HA 0.552 4.893 4.340 0.001 0.000 0.284 154 L C -0.952 175.924 176.870 0.010 0.000 1.013 154 L CA -0.066 54.788 54.840 0.024 0.000 0.819 154 L CB 0.657 42.674 42.059 -0.069 0.000 1.227 154 L HN 0.868 nan 8.230 nan 0.000 0.417 155 H N 5.650 124.653 119.070 -0.112 0.000 2.495 155 H HA 0.491 5.048 4.556 0.001 0.000 0.348 155 H C -1.261 173.838 175.328 -0.383 0.000 1.113 155 H CA -0.868 55.042 56.048 -0.230 0.000 1.195 155 H CB 2.748 32.371 29.762 -0.232 0.000 1.521 155 H HN 0.542 nan 8.280 nan 0.000 0.509 156 L N 3.841 124.858 121.223 -0.344 0.000 2.381 156 L HA 0.398 4.739 4.340 0.001 0.000 0.274 156 L C -1.664 175.074 176.870 -0.221 0.000 0.988 156 L CA -0.649 54.024 54.840 -0.277 0.000 0.824 156 L CB 1.128 43.017 42.059 -0.282 0.000 1.263 156 L HN 0.590 nan 8.230 nan 0.000 0.410 157 Y N 3.094 123.557 120.300 0.272 0.000 2.376 157 Y HA 0.569 5.119 4.550 0.001 0.000 0.340 157 Y C -0.026 176.093 175.900 0.366 0.000 0.965 157 Y CA -0.739 57.580 58.100 0.365 0.000 1.078 157 Y CB 2.402 40.989 38.460 0.211 0.000 1.193 157 Y HN 0.503 nan 8.280 nan 0.000 0.452 158 S N 4.803 120.894 115.700 0.652 0.000 2.677 158 S HA 0.558 5.029 4.470 0.001 0.000 0.283 158 S C -2.972 171.982 174.600 0.590 0.000 1.159 158 S CA -1.622 56.920 58.200 0.569 0.000 1.001 158 S CB 1.308 64.873 63.200 0.607 0.000 1.032 158 S HN 0.257 nan 8.310 nan 0.000 0.487 159 P HA 0.349 nan 4.420 nan 0.000 0.273 159 P C -2.710 174.831 177.300 0.401 0.000 1.250 159 P CA -1.197 62.123 63.100 0.367 0.000 0.793 159 P CB -0.228 31.639 31.700 0.277 0.000 1.011 160 P HA 0.204 nan 4.420 nan 0.000 0.272 160 P C -1.036 176.435 177.300 0.285 0.000 1.223 160 P CA 0.288 63.529 63.100 0.234 0.000 0.784 160 P CB 0.113 31.899 31.700 0.144 0.000 0.923 161 F N -1.091 118.937 119.950 0.130 0.000 2.601 161 F HA 0.554 5.082 4.527 0.001 0.000 0.309 161 F C 0.006 175.798 175.800 -0.013 0.000 1.089 161 F CA -0.785 57.241 58.000 0.043 0.000 0.940 161 F CB 1.214 40.222 39.000 0.014 0.000 1.273 161 F HN 0.070 nan 8.300 nan 0.000 0.450 162 D N 0.661 121.135 120.400 0.123 0.000 2.407 162 D HA 0.106 4.747 4.640 0.001 0.000 0.208 162 D C 0.253 176.545 176.300 -0.014 0.000 1.083 162 D CA 0.936 54.918 54.000 -0.030 0.000 0.844 162 D CB 1.049 41.832 40.800 -0.029 0.000 0.967 162 D HN 0.737 nan 8.370 nan 0.000 0.506 163 T N -1.422 113.189 114.554 0.096 0.000 2.864 163 T HA 0.654 5.005 4.350 0.001 0.000 0.299 163 T C -0.070 174.607 174.700 -0.038 0.000 1.166 163 T CA -0.826 61.260 62.100 -0.024 0.000 1.007 163 T CB 2.335 71.145 68.868 -0.097 0.000 1.219 163 T HN 0.194 nan 8.240 nan 0.000 0.506 164 C N 0.026 119.207 119.300 -0.198 0.000 3.276 164 C HA 0.844 5.305 4.460 0.001 0.000 0.370 164 C C -1.434 173.277 174.990 -0.464 0.000 1.624 164 C CA -1.027 57.812 59.018 -0.299 0.000 1.179 164 C CB 0.110 27.770 27.740 -0.133 0.000 1.909 164 C HN 1.212 nan 8.230 nan 0.000 0.434 165 H N 0.150 119.167 119.070 -0.087 0.000 2.524 165 H HA 0.763 5.320 4.556 0.001 0.000 0.353 165 H C 0.139 175.346 175.328 -0.203 0.000 1.136 165 H CA 0.573 56.486 56.048 -0.225 0.000 1.193 165 H CB 1.754 31.267 29.762 -0.415 0.000 1.558 165 H HN 1.068 nan 8.280 nan 0.000 0.515 166 A N 2.967 125.695 122.820 -0.152 0.000 2.312 166 A HA 0.609 4.930 4.320 0.001 0.000 0.326 166 A C -1.190 176.219 177.584 -0.292 0.000 1.172 166 A CA -0.503 51.496 52.037 -0.062 0.000 0.821 166 A CB 0.251 19.230 19.000 -0.034 0.000 1.166 166 A HN 0.567 nan 8.150 nan 0.000 0.493 167 F N 1.001 120.902 119.950 -0.082 0.000 2.458 167 F HA 0.295 4.823 4.527 0.001 0.000 0.336 167 F C 0.390 176.122 175.800 -0.114 0.000 1.114 167 F CA -0.535 57.390 58.000 -0.126 0.000 0.987 167 F CB 1.763 40.632 39.000 -0.218 0.000 1.130 167 F HN 0.565 nan 8.300 nan 0.000 0.458 168 D N 2.973 123.417 120.400 0.074 0.000 2.339 168 D HA -0.003 4.638 4.640 0.001 0.000 0.256 168 D C 0.862 177.175 176.300 0.021 0.000 1.214 168 D CA 0.282 54.312 54.000 0.049 0.000 0.877 168 D CB 1.287 42.135 40.800 0.079 0.000 1.111 168 D HN 0.724 nan 8.370 nan 0.000 0.478 169 Q N 3.638 123.420 119.800 -0.031 0.000 2.226 169 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 169 Q C 1.282 177.280 176.000 -0.003 0.000 0.975 169 Q CA 0.952 56.713 55.803 -0.070 0.000 0.866 169 Q CB 0.339 29.034 28.738 -0.071 0.000 0.915 169 Q HN 0.361 nan 8.270 nan 0.000 0.440 170 R N -0.753 119.757 120.500 0.018 0.000 2.153 170 R HA -0.028 4.313 4.340 0.001 0.000 0.218 170 R C 1.949 178.270 176.300 0.034 0.000 1.072 170 R CA 1.651 57.767 56.100 0.028 0.000 0.990 170 R CB -0.108 30.206 30.300 0.023 0.000 0.889 170 R HN 0.447 nan 8.270 nan 0.000 0.452 171 T N -5.828 108.755 114.554 0.047 0.000 2.980 171 T HA 0.260 4.611 4.350 0.001 0.000 0.252 171 T C 1.340 176.096 174.700 0.094 0.000 0.962 171 T CA 0.685 62.822 62.100 0.063 0.000 0.932 171 T CB 0.964 69.868 68.868 0.060 0.000 1.188 171 T HN 0.270 nan 8.240 nan 0.000 0.500 172 G N 1.279 110.146 108.800 0.112 0.000 2.194 172 G HA2 -0.243 3.717 3.960 0.001 0.000 0.236 172 G HA3 -0.243 3.717 3.960 0.001 0.000 0.236 172 G C -0.045 174.993 174.900 0.231 0.000 0.987 172 G CA 0.241 45.437 45.100 0.160 0.000 0.635 172 G HN 1.027 nan 8.290 nan 0.000 0.520 173 H N 1.863 120.971 119.070 0.064 0.000 2.897 173 H HA 0.522 5.079 4.556 0.001 0.000 0.347 173 H C 0.783 176.053 175.328 -0.096 0.000 1.068 173 H CA 1.014 57.062 56.048 0.001 0.000 1.426 173 H CB 0.517 30.269 29.762 -0.017 0.000 1.410 173 H HN 0.641 nan 8.280 nan 0.000 0.597 174 K N 3.316 123.262 120.400 -0.756 0.000 2.281 174 K HA 0.414 4.734 4.320 0.001 0.000 0.242 174 K C -1.128 175.064 176.600 -0.681 0.000 0.971 174 K CA -1.195 54.597 56.287 -0.824 0.000 0.834 174 K CB 1.659 33.470 32.500 -1.148 0.000 1.181 174 K HN 0.792 nan 8.250 nan 0.000 0.435 175 N N 1.126 119.586 118.700 -0.401 0.000 2.264 175 N HA 0.168 4.909 4.740 0.001 0.000 0.288 175 N C -1.644 173.815 175.510 -0.085 0.000 1.094 175 N CA -0.964 51.972 53.050 -0.188 0.000 0.817 175 N CB 2.235 40.652 38.487 -0.117 0.000 1.604 175 N HN 0.707 nan 8.380 nan 0.000 0.473 176 K N 1.192 121.570 120.400 -0.038 0.000 2.350 176 K HA 0.343 4.663 4.320 0.001 0.000 0.279 176 K C -1.007 175.507 176.600 -0.143 0.000 1.027 176 K CA -0.366 55.837 56.287 -0.140 0.000 0.969 176 K CB 0.684 33.114 32.500 -0.117 0.000 0.954 176 K HN 0.418 nan 8.250 nan 0.000 0.474 177 V N 3.010 122.815 119.914 -0.182 0.000 2.735 177 V HA 0.282 4.403 4.120 0.001 0.000 0.310 177 V C -0.550 175.457 176.094 -0.144 0.000 1.061 177 V CA -0.854 61.362 62.300 -0.140 0.000 0.913 177 V CB 2.323 34.069 31.823 -0.127 0.000 1.005 177 V HN 0.860 nan 8.190 nan 0.000 0.428 178 T N 5.384 119.861 114.554 -0.129 0.000 2.794 178 T HA 0.456 4.807 4.350 0.001 0.000 0.280 178 T C -0.177 174.422 174.700 -0.167 0.000 0.987 178 T CA -0.239 61.782 62.100 -0.132 0.000 0.993 178 T CB 1.060 69.862 68.868 -0.110 0.000 0.939 178 T HN 0.689 nan 8.240 nan 0.000 0.449 179 M N 3.914 123.391 119.600 -0.204 0.000 2.235 179 M HA 0.424 4.904 4.480 0.001 0.000 0.351 179 M C -0.287 175.791 176.300 -0.370 0.000 1.178 179 M CA -0.065 55.056 55.300 -0.299 0.000 1.143 179 M CB 0.519 32.906 32.600 -0.356 0.000 1.530 179 M HN 0.716 nan 8.290 nan 0.000 0.461 180 T N 1.185 115.510 114.554 -0.383 0.000 2.893 180 T HA 0.595 4.946 4.350 0.001 0.000 0.291 180 T C -0.889 173.590 174.700 -0.369 0.000 1.028 180 T CA -0.715 61.182 62.100 -0.337 0.000 0.995 180 T CB 1.040 69.800 68.868 -0.180 0.000 1.051 180 T HN 0.451 nan 8.240 nan 0.000 0.470 181 F N 1.659 121.554 119.950 -0.091 0.000 2.408 181 F HA 0.398 4.926 4.527 0.001 0.000 0.344 181 F C 1.623 177.393 175.800 -0.051 0.000 1.112 181 F CA -0.981 56.967 58.000 -0.087 0.000 1.096 181 F CB 1.192 40.123 39.000 -0.115 0.000 1.129 181 F HN 0.903 nan 8.300 nan 0.000 0.486 182 H N 1.063 120.178 119.070 0.076 0.000 2.395 182 H HA 0.058 4.615 4.556 0.001 0.000 0.299 182 H C 0.306 175.645 175.328 0.017 0.000 1.070 182 H CA 1.238 57.289 56.048 0.005 0.000 1.356 182 H CB 0.436 30.175 29.762 -0.039 0.000 1.401 182 H HN 0.484 nan 8.280 nan 0.000 0.524 183 S N -1.212 114.519 115.700 0.051 0.000 2.596 183 S HA 0.554 5.025 4.470 0.001 0.000 0.270 183 S C -1.424 173.081 174.600 -0.158 0.000 1.155 183 S CA -1.229 56.940 58.200 -0.051 0.000 0.827 183 S CB 2.931 66.135 63.200 0.006 0.000 1.130 183 S HN 0.224 nan 8.310 nan 0.000 0.467 184 K N 0.797 121.066 120.400 -0.219 0.000 2.541 184 K HA 0.553 4.874 4.320 0.001 0.000 0.250 184 K C -1.436 174.944 176.600 -0.367 0.000 0.950 184 K CA -0.818 55.129 56.287 -0.568 0.000 0.805 184 K CB 0.999 33.167 32.500 -0.552 0.000 1.166 184 K HN 0.614 nan 8.250 nan 0.000 0.430 185 F N 1.547 121.514 119.950 0.028 0.000 3.091 185 F HA -0.260 4.268 4.527 0.001 0.000 0.288 185 F C 1.066 176.958 175.800 0.155 0.000 0.907 185 F CA 1.219 59.301 58.000 0.137 0.000 1.028 185 F CB -2.260 36.766 39.000 0.044 0.000 1.022 185 F HN 1.047 nan 8.300 nan 0.000 0.665 186 G N -1.371 107.568 108.800 0.232 0.000 2.176 186 G HA2 -0.286 3.675 3.960 0.001 0.000 0.253 186 G HA3 -0.286 3.675 3.960 0.001 0.000 0.253 186 G C 0.084 175.012 174.900 0.045 0.000 0.979 186 G CA -0.006 45.139 45.100 0.074 0.000 0.641 186 G HN 0.455 nan 8.290 nan 0.000 0.530 187 I N 0.944 121.548 120.570 0.055 0.000 2.336 187 I HA 0.443 4.614 4.170 0.001 0.000 0.292 187 I C 0.874 176.979 176.117 -0.020 0.000 0.991 187 I CA -1.428 59.888 61.300 0.026 0.000 1.227 187 I CB 1.369 39.401 38.000 0.054 0.000 1.366 187 I HN 0.193 nan 8.210 nan 0.000 0.466 188 R N 4.635 125.106 120.500 -0.047 0.000 2.522 188 R HA 0.156 4.497 4.340 0.001 0.000 0.284 188 R C -0.181 176.059 176.300 -0.100 0.000 1.032 188 R CA 0.328 56.353 56.100 -0.125 0.000 1.049 188 R CB 0.188 30.408 30.300 -0.133 0.000 0.956 188 R HN 0.777 nan 8.270 nan 0.000 0.422 189 T N 4.429 118.908 114.554 -0.125 0.000 3.155 189 T HA 0.437 4.788 4.350 0.001 0.000 0.384 189 T C -2.083 172.573 174.700 -0.074 0.000 1.351 189 T CA -1.510 60.551 62.100 -0.065 0.000 1.198 189 T CB 0.883 69.736 68.868 -0.024 0.000 1.106 189 T HN 0.528 nan 8.240 nan 0.000 0.564 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 190 P CB 0.000 31.670 31.700 -0.049 0.000 0.726