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 2vem_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.024 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 K N 3.414 123.830 120.400 0.027 0.000 2.401 3 K HA 0.285 4.606 4.320 0.002 0.000 0.278 3 K C -2.284 174.353 176.600 0.061 0.000 1.018 3 K CA -1.164 55.141 56.287 0.030 0.000 0.981 3 K CB 0.540 33.052 32.500 0.019 0.000 0.933 3 K HN 0.359 nan 8.250 nan 0.000 0.477 4 P HA -0.050 nan 4.420 nan 0.000 0.277 4 P C -0.904 176.460 177.300 0.107 0.000 1.276 4 P CA -0.432 62.716 63.100 0.079 0.000 0.788 4 P CB 0.405 32.152 31.700 0.079 0.000 1.114 5 Q N 1.056 120.917 119.800 0.102 0.000 2.262 5 Q HA 0.047 4.388 4.340 0.002 0.000 0.298 5 Q C -1.889 174.183 176.000 0.121 0.000 1.083 5 Q CA -1.115 54.750 55.803 0.104 0.000 0.962 5 Q CB -0.021 28.769 28.738 0.087 0.000 1.104 5 Q HN 0.235 nan 8.270 nan 0.000 0.376 6 P HA 0.217 nan 4.420 nan 0.000 0.274 6 P C -0.707 176.621 177.300 0.048 0.000 1.256 6 P CA 0.021 63.200 63.100 0.132 0.000 0.795 6 P CB 0.795 32.569 31.700 0.123 0.000 1.038 7 I N -0.060 120.539 120.570 0.048 0.000 2.533 7 I HA 0.525 4.697 4.170 0.002 0.000 0.290 7 I C -0.390 175.732 176.117 0.008 0.000 1.056 7 I CA -0.998 60.302 61.300 -0.000 0.000 1.057 7 I CB 2.180 40.221 38.000 0.068 0.000 1.240 7 I HN 0.272 nan 8.210 nan 0.000 0.423 8 A N 4.921 127.712 122.820 -0.048 0.000 2.291 8 A HA 0.896 5.217 4.320 0.002 0.000 0.311 8 A C -0.565 177.133 177.584 0.190 0.000 1.224 8 A CA -0.478 51.599 52.037 0.068 0.000 0.821 8 A CB 1.074 19.964 19.000 -0.183 0.000 1.172 8 A HN 0.774 nan 8.150 nan 0.000 0.494 9 A N 1.981 124.964 122.820 0.273 0.000 2.318 9 A HA 0.794 5.116 4.320 0.002 0.000 0.317 9 A C 0.041 177.624 177.584 -0.002 0.000 1.159 9 A CA 0.031 52.130 52.037 0.103 0.000 0.799 9 A CB 1.031 20.064 19.000 0.055 0.000 1.194 9 A HN 2.050 nan 8.150 nan 0.000 0.479 10 A N 2.676 125.264 122.820 -0.387 0.000 2.271 10 A HA 0.628 4.949 4.320 0.002 0.000 0.317 10 A C -0.347 177.105 177.584 -0.220 0.000 1.245 10 A CA -0.600 51.058 52.037 -0.630 0.000 0.857 10 A CB 0.211 18.431 19.000 -1.301 0.000 1.175 10 A HN 0.707 nan 8.150 nan 0.000 0.512 11 N N 2.498 121.121 118.700 -0.127 0.000 2.485 11 N HA 0.139 4.881 4.740 0.002 0.000 0.243 11 N C -0.647 174.868 175.510 0.008 0.000 0.987 11 N CA -0.340 52.669 53.050 -0.068 0.000 0.940 11 N CB 0.453 38.846 38.487 -0.156 0.000 1.122 11 N HN 0.773 nan 8.380 nan 0.000 0.509 12 W N 5.660 126.901 121.300 -0.098 0.000 2.216 12 W HA 0.168 4.829 4.660 0.002 0.000 0.326 12 W C -0.221 176.270 176.519 -0.046 0.000 1.319 12 W CA -0.109 57.199 57.345 -0.061 0.000 1.213 12 W CB 0.569 30.007 29.460 -0.037 0.000 1.171 12 W HN 0.462 nan 8.180 nan 0.000 0.557 16 G N 1.245 109.953 108.800 -0.153 0.000 2.147 16 G HA2 -0.253 3.709 3.960 0.002 0.000 0.244 16 G HA3 -0.253 3.709 3.960 0.002 0.000 0.244 16 G C 0.150 174.952 174.900 -0.163 0.000 1.005 16 G CA 0.251 45.288 45.100 -0.105 0.000 0.713 16 G HN 0.986 nan 8.290 nan 0.000 0.515 17 S N 0.959 116.463 115.700 -0.326 0.000 2.558 17 S HA 0.355 4.826 4.470 0.002 0.000 0.293 17 S C 0.419 174.940 174.600 -0.131 0.000 1.292 17 S CA -0.022 57.964 58.200 -0.357 0.000 1.063 17 S CB 0.916 63.605 63.200 -0.851 0.000 0.831 17 S HN 0.353 nan 8.310 nan 0.000 0.499 18 P HA 0.045 nan 4.420 nan 0.000 0.233 18 P C -0.262 177.051 177.300 0.023 0.000 1.167 18 P CA 0.530 63.620 63.100 -0.017 0.000 0.770 18 P CB 0.061 31.750 31.700 -0.017 0.000 0.837 19 D N 0.062 120.493 120.400 0.052 0.000 2.312 19 D HA 0.110 4.751 4.640 0.002 0.000 0.248 19 D C 0.124 176.532 176.300 0.180 0.000 1.086 19 D CA -0.124 53.938 54.000 0.104 0.000 0.948 19 D CB 1.279 42.157 40.800 0.130 0.000 1.162 19 D HN -0.088 nan 8.370 nan 0.000 0.446 20 S N 0.840 116.586 115.700 0.077 0.000 2.523 20 S HA 0.039 4.511 4.470 0.002 0.000 0.275 20 S C 1.063 175.603 174.600 -0.101 0.000 1.281 20 S CA -0.742 57.466 58.200 0.013 0.000 1.050 20 S CB 0.633 63.806 63.200 -0.045 0.000 0.937 20 S HN 0.364 nan 8.310 nan 0.000 0.492 21 L N 5.970 126.996 121.223 -0.328 0.000 2.042 21 L HA -0.055 4.287 4.340 0.002 0.000 0.210 21 L C 2.650 179.253 176.870 -0.445 0.000 1.076 21 L CA 2.754 57.172 54.840 -0.703 0.000 0.749 21 L CB -1.451 39.846 42.059 -1.269 0.000 0.893 21 L HN 0.946 nan 8.230 nan 0.000 0.432 22 S N -1.322 114.182 115.700 -0.327 0.000 2.355 22 S HA -0.201 4.270 4.470 0.002 0.000 0.222 22 S C 1.790 176.257 174.600 -0.223 0.000 1.031 22 S CA 1.141 59.194 58.200 -0.246 0.000 0.993 22 S CB -0.739 62.354 63.200 -0.178 0.000 0.859 22 S HN 0.618 nan 8.310 nan 0.000 0.453 23 E N 1.308 121.395 120.200 -0.188 0.000 2.097 23 E HA -0.110 4.241 4.350 0.002 0.000 0.196 23 E C 2.181 178.623 176.600 -0.263 0.000 1.000 23 E CA 1.523 57.818 56.400 -0.174 0.000 0.804 23 E CB -0.438 29.191 29.700 -0.118 0.000 0.740 23 E HN 0.531 nan 8.360 nan 0.000 0.454 24 L N 0.555 121.573 121.223 -0.342 0.000 2.027 24 L HA -0.175 4.166 4.340 0.002 0.000 0.206 24 L C 2.535 178.815 176.870 -0.983 0.000 1.074 24 L CA 0.871 55.344 54.840 -0.611 0.000 0.745 24 L CB -0.384 41.374 42.059 -0.501 0.000 0.898 24 L HN 0.159 nan 8.230 nan 0.000 0.433 25 I N 0.022 120.212 120.570 -0.634 0.000 2.151 25 I HA -0.353 3.818 4.170 0.002 0.000 0.243 25 I C 2.194 178.115 176.117 -0.326 0.000 1.080 25 I CA 1.373 62.414 61.300 -0.432 0.000 1.339 25 I CB -0.449 37.394 38.000 -0.262 0.000 1.039 25 I HN 0.293 nan 8.210 nan 0.000 0.409 26 D N 0.656 120.895 120.400 -0.268 0.000 2.133 26 D HA -0.226 4.415 4.640 0.002 0.000 0.192 26 D C 1.994 178.201 176.300 -0.154 0.000 1.001 26 D CA 1.320 55.216 54.000 -0.173 0.000 0.844 26 D CB -0.469 40.246 40.800 -0.142 0.000 0.944 26 D HN 0.187 nan 8.370 nan 0.000 0.447 27 L N 0.231 121.316 121.223 -0.230 0.000 1.989 27 L HA -0.197 4.144 4.340 0.002 0.000 0.211 27 L C 2.146 179.028 176.870 0.019 0.000 1.071 27 L CA 1.618 56.379 54.840 -0.131 0.000 0.749 27 L CB -0.719 41.230 42.059 -0.183 0.000 0.890 27 L HN -0.101 nan 8.230 nan 0.000 0.431 28 F N 0.311 120.183 119.950 -0.129 0.000 2.126 28 F HA -0.205 4.324 4.527 0.003 0.000 0.299 28 F C 2.469 178.117 175.800 -0.254 0.000 1.096 28 F CA 1.170 59.002 58.000 -0.280 0.000 1.255 28 F CB -1.736 36.895 39.000 -0.616 0.000 0.997 28 F HN 0.259 nan 8.300 nan 0.000 0.479 29 N N -0.102 118.599 118.700 0.002 0.000 2.149 29 N HA -0.138 4.603 4.740 0.002 0.000 0.188 29 N C 1.787 177.372 175.510 0.124 0.000 1.019 29 N CA 1.392 54.482 53.050 0.065 0.000 0.857 29 N CB -0.674 37.804 38.487 -0.015 0.000 0.997 29 N HN 0.128 nan 8.380 nan 0.000 0.426 30 S N -0.310 115.437 115.700 0.078 0.000 2.607 30 S HA 0.054 4.525 4.470 0.002 0.000 0.224 30 S C 0.449 175.117 174.600 0.113 0.000 0.969 30 S CA 0.273 58.515 58.200 0.070 0.000 0.927 30 S CB 0.082 63.300 63.200 0.030 0.000 0.772 30 S HN 0.254 nan 8.310 nan 0.000 0.533 31 T N 2.502 117.167 114.554 0.185 0.000 2.806 31 T HA 0.281 4.632 4.350 0.002 0.000 0.290 31 T C 0.077 174.923 174.700 0.244 0.000 0.966 31 T CA -0.175 62.035 62.100 0.184 0.000 1.060 31 T CB 1.278 70.251 68.868 0.176 0.000 0.927 31 T HN -0.040 nan 8.240 nan 0.000 0.485 32 S N 2.947 118.743 115.700 0.161 0.000 2.489 32 S HA 0.488 4.959 4.470 0.002 0.000 0.277 32 S C -0.088 174.600 174.600 0.147 0.000 1.230 32 S CA -0.575 57.717 58.200 0.152 0.000 1.053 32 S CB 0.005 63.258 63.200 0.088 0.000 0.955 32 S HN 0.488 nan 8.310 nan 0.000 0.488 33 I N 3.533 124.205 120.570 0.170 0.000 2.468 33 I HA 0.342 4.513 4.170 0.002 0.000 0.285 33 I C 0.238 176.410 176.117 0.092 0.000 1.039 33 I CA -0.418 60.948 61.300 0.109 0.000 1.074 33 I CB 1.705 39.733 38.000 0.046 0.000 1.228 33 I HN 0.504 nan 8.210 nan 0.000 0.436 34 N N 3.942 122.721 118.700 0.132 0.000 2.236 34 N HA 0.054 4.795 4.740 0.002 0.000 0.196 34 N C -0.035 175.558 175.510 0.138 0.000 1.114 34 N CA 0.178 53.295 53.050 0.112 0.000 0.859 34 N CB 0.324 38.866 38.487 0.092 0.000 0.982 34 N HN 0.643 nan 8.380 nan 0.000 0.493 35 H N -1.284 117.783 119.070 -0.004 0.000 2.771 35 H HA 0.310 4.867 4.556 0.002 0.000 0.367 35 H C -1.065 174.253 175.328 -0.017 0.000 1.172 35 H CA -0.586 55.455 56.048 -0.012 0.000 1.186 35 H CB 1.031 30.778 29.762 -0.026 0.000 1.790 35 H HN -0.248 nan 8.280 nan 0.000 0.556 36 D N 1.404 121.767 120.400 -0.062 0.000 2.348 36 D HA 0.231 4.872 4.640 0.002 0.000 0.259 36 D C -0.892 175.286 176.300 -0.202 0.000 1.296 36 D CA 0.092 54.027 54.000 -0.108 0.000 0.931 36 D CB -0.280 40.522 40.800 0.003 0.000 1.067 36 D HN 0.365 nan 8.370 nan 0.000 0.503 37 V N 4.088 123.801 119.914 -0.335 0.000 2.733 37 V HA 0.302 4.423 4.120 0.002 0.000 0.306 37 V C -1.112 174.823 176.094 -0.264 0.000 1.084 37 V CA -0.838 61.281 62.300 -0.302 0.000 0.905 37 V CB 2.087 33.636 31.823 -0.455 0.000 1.010 37 V HN 0.433 nan 8.190 nan 0.000 0.424 38 Q N 5.213 124.896 119.800 -0.195 0.000 2.307 38 Q HA 0.413 4.754 4.340 0.002 0.000 0.259 38 Q C -0.741 175.015 176.000 -0.407 0.000 0.998 38 Q CA 0.151 55.799 55.803 -0.258 0.000 0.923 38 Q CB 0.424 29.066 28.738 -0.160 0.000 1.196 38 Q HN 0.888 nan 8.270 nan 0.000 0.416 39 C N 3.690 122.630 119.300 -0.599 0.000 2.350 39 C HA 0.764 5.225 4.460 0.002 0.000 0.348 39 C C -0.396 174.163 174.990 -0.718 0.000 1.260 39 C CA -0.904 57.615 59.018 -0.832 0.000 1.966 39 C CB 0.538 27.216 27.740 -1.770 0.000 2.380 39 C HN 0.634 nan 8.230 nan 0.000 0.535 40 V N 3.583 123.210 119.914 -0.478 0.000 2.577 40 V HA 0.448 4.569 4.120 0.002 0.000 0.303 40 V C -0.457 175.550 176.094 -0.145 0.000 1.042 40 V CA -0.439 61.644 62.300 -0.361 0.000 0.872 40 V CB 1.789 33.349 31.823 -0.438 0.000 0.998 40 V HN 0.669 nan 8.190 nan 0.000 0.423 41 V N 4.251 124.153 119.914 -0.020 0.000 2.313 41 V HA 0.688 4.809 4.120 0.002 0.000 0.278 41 V C 0.502 176.611 176.094 0.024 0.000 1.017 41 V CA -0.414 61.898 62.300 0.021 0.000 0.823 41 V CB 1.492 33.398 31.823 0.138 0.000 1.010 41 V HN 0.991 nan 8.190 nan 0.000 0.443 42 A N 4.141 126.972 122.820 0.018 0.000 2.289 42 A HA 0.783 5.104 4.320 0.002 0.000 0.298 42 A C 0.152 177.797 177.584 0.101 0.000 1.208 42 A CA -0.233 51.842 52.037 0.063 0.000 0.845 42 A CB 1.092 20.122 19.000 0.051 0.000 1.125 42 A HN 0.812 nan 8.150 nan 0.000 0.517 43 S N 1.680 117.447 115.700 0.112 0.000 2.526 43 S HA 0.598 5.069 4.470 0.002 0.000 0.293 43 S C 0.078 174.774 174.600 0.159 0.000 1.092 43 S CA -0.060 58.218 58.200 0.129 0.000 0.980 43 S CB 1.478 64.707 63.200 0.048 0.000 1.048 43 S HN 1.120 nan 8.310 nan 0.000 0.483 44 T N 2.948 117.643 114.554 0.236 0.000 2.900 44 T HA 0.158 4.509 4.350 0.002 0.000 0.307 44 T C 1.189 175.971 174.700 0.137 0.000 1.065 44 T CA -0.001 62.219 62.100 0.200 0.000 1.105 44 T CB -0.173 68.847 68.868 0.252 0.000 0.979 44 T HN 0.628 nan 8.240 nan 0.000 0.544 45 F N 3.964 123.910 119.950 -0.007 0.000 2.115 45 F HA -0.120 4.408 4.527 0.002 0.000 0.300 45 F C 2.265 178.011 175.800 -0.091 0.000 1.092 45 F CA 2.130 60.100 58.000 -0.049 0.000 1.245 45 F CB -0.564 38.393 39.000 -0.071 0.000 0.995 45 F HN 0.417 nan 8.300 nan 0.000 0.481 46 V N -0.156 119.681 119.914 -0.128 0.000 2.594 46 V HA -0.276 3.845 4.120 0.002 0.000 0.253 46 V C 1.835 177.676 176.094 -0.422 0.000 1.069 46 V CA 2.120 64.231 62.300 -0.316 0.000 1.082 46 V CB -0.754 30.882 31.823 -0.313 0.000 0.680 46 V HN 0.451 nan 8.190 nan 0.000 0.469 47 H N -1.298 117.688 119.070 -0.140 0.000 2.586 47 H HA 0.258 4.815 4.556 0.002 0.000 0.273 47 H C 2.027 177.253 175.328 -0.171 0.000 0.997 47 H CA 0.145 56.091 56.048 -0.170 0.000 1.177 47 H CB 0.354 29.978 29.762 -0.230 0.000 1.471 47 H HN 0.376 nan 8.280 nan 0.000 0.538 48 L N 0.284 121.437 121.223 -0.116 0.000 2.012 48 L HA -0.189 4.153 4.340 0.002 0.000 0.210 48 L C 2.646 179.560 176.870 0.074 0.000 1.073 48 L CA 1.325 56.135 54.840 -0.051 0.000 0.748 48 L CB -0.287 41.679 42.059 -0.154 0.000 0.891 48 L HN 0.238 nan 8.230 nan 0.000 0.431 49 A N -0.770 122.052 122.820 0.003 0.000 1.898 49 A HA -0.250 4.071 4.320 0.002 0.000 0.216 49 A C 2.305 179.933 177.584 0.074 0.000 1.181 49 A CA 1.696 53.826 52.037 0.155 0.000 0.620 49 A CB -0.502 18.527 19.000 0.049 0.000 0.819 49 A HN 0.391 nan 8.150 nan 0.000 0.442 50 M N -0.184 119.422 119.600 0.009 0.000 2.067 50 M HA -0.141 4.340 4.480 0.002 0.000 0.260 50 M C 2.029 178.301 176.300 -0.047 0.000 1.069 50 M CA 2.466 57.752 55.300 -0.024 0.000 1.117 50 M CB -1.031 31.547 32.600 -0.038 0.000 1.334 50 M HN 0.427 nan 8.290 nan 0.000 0.407 51 T N 0.611 115.133 114.554 -0.054 0.000 2.737 51 T HA -0.211 4.140 4.350 0.002 0.000 0.269 51 T C 1.750 176.437 174.700 -0.021 0.000 1.040 51 T CA 1.974 64.037 62.100 -0.062 0.000 1.142 51 T CB -0.259 68.574 68.868 -0.059 0.000 0.861 51 T HN 0.426 nan 8.240 nan 0.000 0.456 52 K N 0.779 121.188 120.400 0.015 0.000 2.103 52 K HA 0.011 4.333 4.320 0.002 0.000 0.204 52 K C 2.324 178.891 176.600 -0.054 0.000 1.052 52 K CA 1.037 57.311 56.287 -0.022 0.000 0.945 52 K CB 0.040 32.499 32.500 -0.069 0.000 0.722 52 K HN 0.272 nan 8.250 nan 0.000 0.443 53 E N -0.206 119.970 120.200 -0.040 0.000 2.216 53 E HA -0.080 4.272 4.350 0.002 0.000 0.192 53 E C 1.861 178.431 176.600 -0.050 0.000 0.988 53 E CA 0.528 56.899 56.400 -0.048 0.000 0.834 53 E CB 0.320 30.000 29.700 -0.033 0.000 0.772 53 E HN 0.221 nan 8.360 nan 0.000 0.479 54 R N -0.165 120.302 120.500 -0.055 0.000 2.128 54 R HA 0.060 4.401 4.340 0.002 0.000 0.211 54 R C 0.558 176.817 176.300 -0.068 0.000 1.067 54 R CA -0.069 55.989 56.100 -0.070 0.000 1.010 54 R CB 0.013 30.256 30.300 -0.095 0.000 0.922 54 R HN 0.034 nan 8.270 nan 0.000 0.457 55 L N 1.655 122.843 121.223 -0.057 0.000 2.360 55 L HA 0.013 4.355 4.340 0.002 0.000 0.276 55 L C 0.683 177.543 176.870 -0.016 0.000 1.121 55 L CA 0.649 55.462 54.840 -0.045 0.000 0.845 55 L CB 1.378 43.428 42.059 -0.015 0.000 1.143 55 L HN 0.056 nan 8.230 nan 0.000 0.452 56 S N 1.893 117.589 115.700 -0.007 0.000 2.728 56 S HA 0.132 4.603 4.470 0.002 0.000 0.257 56 S C 0.620 175.251 174.600 0.051 0.000 1.060 56 S CA -0.279 57.927 58.200 0.010 0.000 1.126 56 S CB -0.435 62.754 63.200 -0.019 0.000 1.099 56 S HN 0.709 nan 8.310 nan 0.000 0.617 57 H N 4.210 123.270 119.070 -0.017 0.000 3.070 57 H HA 0.147 4.704 4.556 0.002 0.000 0.313 57 H C -1.841 173.560 175.328 0.121 0.000 0.997 57 H CA -0.512 55.566 56.048 0.049 0.000 1.438 57 H CB 1.091 30.870 29.762 0.029 0.000 1.455 57 H HN 0.069 nan 8.280 nan 0.000 0.575 58 P HA -0.137 nan 4.420 nan 0.000 0.218 58 P C 0.768 178.198 177.300 0.218 0.000 1.146 58 P CA 1.639 64.794 63.100 0.091 0.000 0.813 58 P CB 0.264 31.948 31.700 -0.028 0.000 0.778 59 K N -2.315 118.383 120.400 0.496 0.000 2.404 59 K HA 0.116 4.437 4.320 0.002 0.000 0.194 59 K C 0.069 176.644 176.600 -0.041 0.000 1.023 59 K CA 0.110 56.512 56.287 0.191 0.000 1.094 59 K CB 0.054 32.621 32.500 0.110 0.000 0.841 59 K HN 0.178 nan 8.250 nan 0.000 0.523 60 F N 1.139 121.097 119.950 0.013 0.000 2.450 60 F HA 0.219 4.748 4.527 0.003 0.000 0.332 60 F C 0.283 176.029 175.800 -0.091 0.000 1.093 60 F CA -1.247 56.703 58.000 -0.084 0.000 1.003 60 F CB 1.410 40.380 39.000 -0.049 0.000 1.151 60 F HN -0.296 nan 8.300 nan 0.000 0.474 61 V N 1.171 121.044 119.914 -0.069 0.000 2.960 61 V HA 0.665 4.786 4.120 0.002 0.000 0.315 61 V C -0.399 175.661 176.094 -0.057 0.000 1.087 61 V CA -1.138 61.103 62.300 -0.098 0.000 0.982 61 V CB 1.911 33.555 31.823 -0.299 0.000 1.039 61 V HN 0.579 nan 8.190 nan 0.000 0.437 62 I N 2.362 122.944 120.570 0.020 0.000 2.440 62 I HA 0.738 4.910 4.170 0.002 0.000 0.294 62 I C 0.587 176.778 176.117 0.124 0.000 0.995 62 I CA 0.004 61.344 61.300 0.066 0.000 1.306 62 I CB 1.539 39.593 38.000 0.089 0.000 1.407 62 I HN 1.015 nan 8.210 nan 0.000 0.501 63 A N 4.330 127.234 122.820 0.140 0.000 2.401 63 A HA 0.903 5.224 4.320 0.002 0.000 0.310 63 A C -0.394 177.311 177.584 0.201 0.000 1.075 63 A CA -0.593 51.587 52.037 0.238 0.000 0.746 63 A CB 1.323 20.472 19.000 0.249 0.000 1.277 63 A HN 0.783 nan 8.150 nan 0.000 0.425 64 A N 0.854 123.816 122.820 0.237 0.000 2.246 64 A HA 0.676 4.998 4.320 0.002 0.000 0.291 64 A C -0.064 177.592 177.584 0.121 0.000 1.103 64 A CA -0.329 51.816 52.037 0.181 0.000 0.844 64 A CB 0.386 19.507 19.000 0.202 0.000 1.136 64 A HN 0.824 nan 8.150 nan 0.000 0.500 65 Q N 0.317 120.167 119.800 0.083 0.000 2.337 65 Q HA 0.375 4.716 4.340 0.002 0.000 0.270 65 Q C -0.665 175.323 176.000 -0.019 0.000 1.043 65 Q CA -0.933 54.888 55.803 0.029 0.000 0.794 65 Q CB 1.540 30.291 28.738 0.022 0.000 1.281 65 Q HN 0.753 nan 8.270 nan 0.000 0.446 66 N N -0.837 117.831 118.700 -0.055 0.000 2.828 66 N HA -0.199 4.542 4.740 0.002 0.000 0.248 66 N C -0.572 174.863 175.510 -0.126 0.000 1.044 66 N CA 1.112 54.103 53.050 -0.099 0.000 0.851 66 N CB -1.256 37.152 38.487 -0.133 0.000 1.136 66 N HN 0.729 nan 8.380 nan 0.000 0.572 67 A N 0.383 123.127 122.820 -0.126 0.000 2.520 67 A HA 0.498 4.819 4.320 0.002 0.000 0.245 67 A C 1.409 178.891 177.584 -0.170 0.000 1.072 67 A CA 1.008 52.953 52.037 -0.153 0.000 0.761 67 A CB 0.210 19.111 19.000 -0.164 0.000 1.004 67 A HN 0.425 nan 8.150 nan 0.000 0.499 68 G N 1.411 110.122 108.800 -0.150 0.000 3.342 68 G HA2 0.103 4.064 3.960 0.002 0.000 0.252 68 G HA3 0.103 4.064 3.960 0.002 0.000 0.252 68 G C 0.246 175.078 174.900 -0.114 0.000 1.011 68 G CA -0.150 44.871 45.100 -0.132 0.000 0.869 68 G HN 0.727 nan 8.290 nan 0.000 0.514 69 N N 0.925 119.557 118.700 -0.114 0.000 2.408 69 N HA 0.420 5.161 4.740 0.002 0.000 0.280 69 N C 1.386 176.852 175.510 -0.073 0.000 1.002 69 N CA 0.178 53.175 53.050 -0.088 0.000 0.907 69 N CB 2.019 40.451 38.487 -0.091 0.000 1.161 69 N HN -0.075 nan 8.380 nan 0.000 0.488 70 A N 3.744 126.533 122.820 -0.052 0.000 1.892 70 A HA -0.203 4.118 4.320 0.002 0.000 0.218 70 A C 1.432 179.015 177.584 -0.002 0.000 1.188 70 A CA 1.693 53.715 52.037 -0.026 0.000 0.631 70 A CB -0.321 18.669 19.000 -0.016 0.000 0.822 70 A HN 0.778 nan 8.150 nan 0.000 0.447 71 D N 0.198 120.592 120.400 -0.010 0.000 2.117 71 D HA 0.093 4.734 4.640 0.002 0.000 0.197 71 D C 1.438 177.743 176.300 0.009 0.000 0.987 71 D CA 1.136 55.137 54.000 0.002 0.000 0.829 71 D CB -0.658 40.135 40.800 -0.011 0.000 0.961 71 D HN 0.509 nan 8.370 nan 0.000 0.460 81 A N -0.321 122.609 122.820 0.183 0.000 1.970 81 A HA -0.030 4.291 4.320 0.002 0.000 0.216 81 A C 2.243 179.916 177.584 0.148 0.000 1.170 81 A CA 1.984 54.116 52.037 0.158 0.000 0.645 81 A CB -0.278 18.778 19.000 0.094 0.000 0.816 81 A HN 0.273 nan 8.150 nan 0.000 0.447 82 S N -0.108 115.673 115.700 0.136 0.000 2.353 82 S HA -0.133 4.338 4.470 0.002 0.000 0.222 82 S C 1.873 176.603 174.600 0.217 0.000 1.035 82 S CA 1.596 59.882 58.200 0.144 0.000 1.025 82 S CB -0.446 62.818 63.200 0.105 0.000 0.902 82 S HN 0.517 nan 8.310 nan 0.000 0.440 83 L N 1.159 122.545 121.223 0.273 0.000 2.012 83 L HA -0.147 4.194 4.340 0.002 0.000 0.210 83 L C 2.637 179.700 176.870 0.322 0.000 1.073 83 L CA 1.162 56.226 54.840 0.373 0.000 0.748 83 L CB -0.439 41.903 42.059 0.472 0.000 0.891 83 L HN 0.133 nan 8.230 nan 0.000 0.431 84 K N -0.013 120.529 120.400 0.237 0.000 2.074 84 K HA -0.203 4.119 4.320 0.002 0.000 0.209 84 K C 1.742 178.362 176.600 0.035 0.000 1.048 84 K CA 1.549 57.815 56.287 -0.036 0.000 0.926 84 K CB -0.585 31.858 32.500 -0.095 0.000 0.713 84 K HN 0.334 nan 8.250 nan 0.000 0.444 85 D N -0.339 120.124 120.400 0.106 0.000 2.219 85 D HA -0.126 4.516 4.640 0.002 0.000 0.205 85 D C 1.605 177.994 176.300 0.148 0.000 0.970 85 D CA 0.513 54.575 54.000 0.102 0.000 0.851 85 D CB -0.194 40.671 40.800 0.108 0.000 0.943 85 D HN 0.092 nan 8.370 nan 0.000 0.488 86 F N 0.499 120.472 119.950 0.037 0.000 2.502 86 F HA 0.147 4.675 4.527 0.002 0.000 0.298 86 F C 1.559 177.370 175.800 0.019 0.000 1.111 86 F CA 1.133 59.153 58.000 0.033 0.000 1.445 86 F CB 0.282 39.314 39.000 0.054 0.000 1.081 86 F HN 0.081 nan 8.300 nan 0.000 0.558 87 G N 0.501 109.304 108.800 0.005 0.000 2.131 87 G HA2 -0.167 3.794 3.960 0.002 0.000 0.201 87 G HA3 -0.167 3.794 3.960 0.002 0.000 0.201 87 G C -0.484 174.416 174.900 0.000 0.000 1.000 87 G CA 0.039 45.095 45.100 -0.073 0.000 0.680 87 G HN 0.245 nan 8.290 nan 0.000 0.514 88 V N 0.402 120.373 119.914 0.095 0.000 2.370 88 V HA 0.417 4.538 4.120 0.002 0.000 0.279 88 V C 0.798 176.889 176.094 -0.005 0.000 1.029 88 V CA -0.006 62.393 62.300 0.166 0.000 0.870 88 V CB 1.341 33.364 31.823 0.332 0.000 0.984 88 V HN 0.378 nan 8.190 nan 0.000 0.451 89 N N 2.582 121.317 118.700 0.058 0.000 2.184 89 N HA 0.193 4.935 4.740 0.002 0.000 0.206 89 N C -0.728 174.811 175.510 0.049 0.000 1.151 89 N CA -0.158 52.809 53.050 -0.138 0.000 0.878 89 N CB 0.562 39.047 38.487 -0.003 0.000 1.014 89 N HN 0.605 nan 8.380 nan 0.000 0.512 90 W N 0.992 122.400 121.300 0.180 0.000 2.844 90 W HA 0.634 5.297 4.660 0.004 0.000 0.340 90 W C -0.779 175.928 176.519 0.314 0.000 1.093 90 W CA -0.705 56.785 57.345 0.241 0.000 1.212 90 W CB 1.219 30.754 29.460 0.124 0.000 1.422 90 W HN -0.287 nan 8.180 nan 0.000 0.515 91 I N 1.961 122.775 120.570 0.408 0.000 2.722 91 I HA 0.611 4.782 4.170 0.002 0.000 0.295 91 I C -1.495 174.715 176.117 0.155 0.000 1.161 91 I CA -1.014 60.408 61.300 0.204 0.000 1.032 91 I CB 1.661 39.639 38.000 -0.036 0.000 1.244 91 I HN 0.086 nan 8.210 nan 0.000 0.421 92 V N 7.548 127.527 119.914 0.109 0.000 2.398 92 V HA 0.535 4.656 4.120 0.002 0.000 0.286 92 V C -0.126 175.985 176.094 0.029 0.000 1.026 92 V CA -0.383 61.964 62.300 0.079 0.000 0.868 92 V CB 1.344 33.207 31.823 0.066 0.000 0.982 92 V HN 0.522 nan 8.190 nan 0.000 0.443 93 L N 2.731 123.969 121.223 0.024 0.000 2.327 93 L HA 0.769 5.110 4.340 0.002 0.000 0.258 93 L C 1.199 178.085 176.870 0.027 0.000 1.024 93 L CA -0.354 54.486 54.840 -0.001 0.000 0.825 93 L CB 1.971 44.005 42.059 -0.041 0.000 1.386 93 L HN 0.796 nan 8.230 nan 0.000 0.417 94 G N -0.290 108.517 108.800 0.012 0.000 2.180 94 G HA2 -0.292 3.669 3.960 0.002 0.000 0.263 94 G HA3 -0.292 3.669 3.960 0.002 0.000 0.263 94 G C 0.406 175.334 174.900 0.047 0.000 0.989 94 G CA 0.523 45.633 45.100 0.017 0.000 0.692 94 G HN 0.808 nan 8.290 nan 0.000 0.526 95 H N 1.105 120.165 119.070 -0.016 0.000 2.948 95 H HA 0.206 4.763 4.556 0.002 0.000 0.351 95 H C 2.195 177.537 175.328 0.023 0.000 1.079 95 H CA 1.145 57.193 56.048 -0.001 0.000 1.407 95 H CB 0.832 30.593 29.762 -0.002 0.000 1.373 95 H HN 0.417 nan 8.280 nan 0.000 0.605 96 S N 3.230 118.612 115.700 -0.530 0.000 2.380 96 S HA -0.305 4.166 4.470 0.002 0.000 0.229 96 S C 1.789 176.378 174.600 -0.018 0.000 1.050 96 S CA 1.634 59.743 58.200 -0.152 0.000 1.100 96 S CB -0.454 62.672 63.200 -0.123 0.000 0.984 96 S HN 0.866 nan 8.310 nan 0.000 0.434 97 E N 2.114 122.265 120.200 -0.082 0.000 2.209 97 E HA -0.219 4.132 4.350 0.002 0.000 0.196 97 E C 1.927 178.390 176.600 -0.229 0.000 0.993 97 E CA 0.947 57.019 56.400 -0.547 0.000 0.819 97 E CB -0.524 29.029 29.700 -0.244 0.000 0.745 97 E HN 0.409 nan 8.360 nan 0.000 0.477 98 R N 0.903 121.404 120.500 0.002 0.000 2.105 98 R HA -0.042 4.299 4.340 0.002 0.000 0.239 98 R C 2.450 178.770 176.300 0.033 0.000 1.135 98 R CA 1.636 57.771 56.100 0.058 0.000 0.967 98 R CB -0.574 29.723 30.300 -0.005 0.000 0.861 98 R HN 0.356 nan 8.270 nan 0.000 0.442 99 R N -0.573 119.912 120.500 -0.026 0.000 2.064 99 R HA 0.015 4.356 4.340 0.002 0.000 0.221 99 R C 2.308 178.636 176.300 0.047 0.000 1.136 99 R CA 1.224 57.338 56.100 0.022 0.000 0.980 99 R CB -0.397 29.941 30.300 0.062 0.000 0.876 99 R HN 0.411 nan 8.270 nan 0.000 0.437 100 W N -0.217 121.121 121.300 0.063 0.000 2.658 100 W HA 0.020 4.681 4.660 0.002 0.000 0.263 100 W C 0.958 177.512 176.519 0.059 0.000 1.274 100 W CA 0.237 57.610 57.345 0.046 0.000 1.343 100 W CB -0.367 29.115 29.460 0.036 0.000 1.106 100 W HN 0.072 nan 8.180 nan 0.000 0.615 101 Y N 0.181 119.995 120.300 -0.811 0.000 2.351 101 Y HA 0.065 4.617 4.550 0.002 0.000 0.291 101 Y C 2.182 177.756 175.900 -0.542 0.000 1.153 101 Y CA 1.258 58.861 58.100 -0.828 0.000 1.193 101 Y CB -0.970 36.597 38.460 -1.488 0.000 1.187 101 Y HN -0.253 nan 8.280 nan 0.000 0.524 102 Y N 0.469 120.647 120.300 -0.203 0.000 2.561 102 Y HA 0.201 4.752 4.550 0.002 0.000 0.291 102 Y C 1.878 177.695 175.900 -0.139 0.000 1.141 102 Y CA 0.789 58.802 58.100 -0.145 0.000 1.303 102 Y CB -0.292 38.126 38.460 -0.070 0.000 1.015 102 Y HN 0.318 nan 8.280 nan 0.000 0.547 103 G N 1.057 109.850 108.800 -0.011 0.000 2.221 103 G HA2 -0.308 3.653 3.960 0.002 0.000 0.265 103 G HA3 -0.308 3.653 3.960 0.002 0.000 0.265 103 G C -0.283 174.623 174.900 0.011 0.000 1.041 103 G CA -0.035 45.059 45.100 -0.010 0.000 0.807 103 G HN 0.446 nan 8.290 nan 0.000 0.502 104 E N 1.576 121.790 120.200 0.024 0.000 2.220 104 E HA 0.337 4.688 4.350 0.002 0.000 0.272 104 E C 1.342 177.945 176.600 0.006 0.000 1.099 104 E CA 0.473 56.877 56.400 0.006 0.000 0.907 104 E CB 0.475 30.172 29.700 -0.005 0.000 1.022 104 E HN 0.530 nan 8.360 nan 0.000 0.428 105 T N 1.075 115.629 114.554 0.000 0.000 2.788 105 T HA 0.070 4.422 4.350 0.002 0.000 0.287 105 T C 1.212 175.910 174.700 -0.003 0.000 1.007 105 T CA -0.811 61.290 62.100 0.003 0.000 1.005 105 T CB 0.758 69.626 68.868 0.000 0.000 1.012 105 T HN 0.237 nan 8.240 nan 0.000 0.530 106 N N 1.053 119.753 118.700 -0.001 0.000 2.049 106 N HA -0.174 4.568 4.740 0.002 0.000 0.198 106 N C 1.726 177.228 175.510 -0.013 0.000 1.030 106 N CA 1.912 54.957 53.050 -0.007 0.000 0.870 106 N CB -0.708 37.776 38.487 -0.006 0.000 1.045 106 N HN 0.714 nan 8.380 nan 0.000 0.434 107 E N 0.627 120.821 120.200 -0.009 0.000 2.049 107 E HA -0.085 4.266 4.350 0.002 0.000 0.198 107 E C 2.196 178.784 176.600 -0.021 0.000 1.007 107 E CA 0.685 57.078 56.400 -0.011 0.000 0.809 107 E CB -0.416 29.280 29.700 -0.007 0.000 0.749 107 E HN 0.426 nan 8.360 nan 0.000 0.450 108 I N -0.083 120.474 120.570 -0.022 0.000 2.208 108 I HA -0.264 3.908 4.170 0.002 0.000 0.245 108 I C 2.072 178.164 176.117 -0.042 0.000 1.097 108 I CA 0.816 62.097 61.300 -0.031 0.000 1.363 108 I CB -0.209 37.774 38.000 -0.028 0.000 1.051 108 I HN 0.006 nan 8.210 nan 0.000 0.413 109 V N 0.868 120.759 119.914 -0.038 0.000 2.427 109 V HA -0.257 3.864 4.120 0.002 0.000 0.248 109 V C 2.646 178.706 176.094 -0.056 0.000 1.051 109 V CA 1.882 64.154 62.300 -0.046 0.000 1.048 109 V CB -1.026 30.777 31.823 -0.033 0.000 0.666 109 V HN 0.493 nan 8.190 nan 0.000 0.456 110 A N -0.216 122.575 122.820 -0.048 0.000 1.969 110 A HA -0.208 4.114 4.320 0.002 0.000 0.218 110 A C 1.967 179.515 177.584 -0.060 0.000 1.169 110 A CA 1.807 53.811 52.037 -0.054 0.000 0.635 110 A CB -0.516 18.464 19.000 -0.033 0.000 0.810 110 A HN 0.511 nan 8.150 nan 0.000 0.445 111 D N -0.158 120.212 120.400 -0.052 0.000 2.144 111 D HA -0.086 4.556 4.640 0.002 0.000 0.200 111 D C 1.905 178.162 176.300 -0.072 0.000 0.978 111 D CA 1.173 55.141 54.000 -0.053 0.000 0.833 111 D CB -0.186 40.588 40.800 -0.044 0.000 0.961 111 D HN 0.462 nan 8.370 nan 0.000 0.470 112 K N 0.173 120.525 120.400 -0.081 0.000 2.097 112 K HA -0.035 4.286 4.320 0.002 0.000 0.205 112 K C 2.088 178.614 176.600 -0.122 0.000 1.050 112 K CA 0.403 56.627 56.287 -0.105 0.000 0.938 112 K CB 0.095 32.533 32.500 -0.102 0.000 0.718 112 K HN -0.007 nan 8.250 nan 0.000 0.442 113 V N 1.220 121.065 119.914 -0.113 0.000 2.358 113 V HA -0.226 3.895 4.120 0.002 0.000 0.246 113 V C 2.298 178.311 176.094 -0.136 0.000 1.047 113 V CA 2.033 64.252 62.300 -0.134 0.000 1.035 113 V CB -0.495 31.239 31.823 -0.149 0.000 0.658 113 V HN 0.338 nan 8.190 nan 0.000 0.452 114 A N -0.047 122.704 122.820 -0.116 0.000 1.898 114 A HA -0.064 4.257 4.320 0.002 0.000 0.216 114 A C 2.407 179.945 177.584 -0.077 0.000 1.181 114 A CA 1.913 53.892 52.037 -0.096 0.000 0.620 114 A CB -0.762 18.195 19.000 -0.072 0.000 0.819 114 A HN 0.550 nan 8.150 nan 0.000 0.442 115 A N -0.246 122.525 122.820 -0.081 0.000 1.933 115 A HA 0.182 4.503 4.320 0.002 0.000 0.218 115 A C 2.439 179.972 177.584 -0.085 0.000 1.175 115 A CA 2.026 54.018 52.037 -0.074 0.000 0.628 115 A CB -0.819 18.130 19.000 -0.085 0.000 0.814 115 A HN 0.977 nan 8.150 nan 0.000 0.444 116 A N -0.697 122.039 122.820 -0.140 0.000 1.898 116 A HA 0.113 4.434 4.320 0.002 0.000 0.214 116 A C 2.185 179.789 177.584 0.033 0.000 1.183 116 A CA 1.424 53.345 52.037 -0.193 0.000 0.622 116 A CB -0.818 17.968 19.000 -0.357 0.000 0.824 116 A HN 0.336 nan 8.150 nan 0.000 0.444 117 V N 0.170 120.070 119.914 -0.024 0.000 2.287 117 V HA -0.290 3.831 4.120 0.002 0.000 0.248 117 V C 3.055 179.158 176.094 0.015 0.000 1.053 117 V CA 2.041 64.331 62.300 -0.017 0.000 1.027 117 V CB -1.239 30.527 31.823 -0.094 0.000 0.646 117 V HN 0.599 nan 8.190 nan 0.000 0.447 118 A N -1.024 121.800 122.820 0.007 0.000 1.933 118 A HA -0.205 4.116 4.320 0.002 0.000 0.218 118 A C 2.400 180.015 177.584 0.052 0.000 1.175 118 A CA 2.027 54.074 52.037 0.016 0.000 0.628 118 A CB -0.599 18.402 19.000 0.002 0.000 0.814 118 A HN 0.471 nan 8.150 nan 0.000 0.444 119 S N -1.441 114.328 115.700 0.114 0.000 2.650 119 S HA 0.320 4.791 4.470 0.002 0.000 0.219 119 S C 1.199 175.915 174.600 0.194 0.000 0.960 119 S CA 1.144 59.462 58.200 0.197 0.000 0.925 119 S CB -0.629 62.758 63.200 0.312 0.000 0.775 119 S HN 1.789 nan 8.310 nan 0.000 0.525 120 G N 0.439 109.307 108.800 0.114 0.000 2.132 120 G HA2 -0.220 3.741 3.960 0.002 0.000 0.228 120 G HA3 -0.220 3.741 3.960 0.002 0.000 0.228 120 G C -0.145 174.680 174.900 -0.125 0.000 1.000 120 G CA -0.165 44.920 45.100 -0.027 0.000 0.693 120 G HN 0.433 nan 8.290 nan 0.000 0.515 121 F N 0.411 120.296 119.950 -0.108 0.000 2.397 121 F HA 0.708 5.236 4.527 0.001 0.000 0.331 121 F C 1.104 176.732 175.800 -0.287 0.000 1.090 121 F CA -1.008 56.895 58.000 -0.160 0.000 1.065 121 F CB 1.010 39.946 39.000 -0.107 0.000 1.184 121 F HN -0.074 nan 8.300 nan 0.000 0.499 122 M N 3.130 122.517 119.600 -0.355 0.000 2.200 122 M HA 0.266 4.747 4.480 0.002 0.000 0.355 122 M C -0.760 175.309 176.300 -0.385 0.000 1.283 122 M CA -0.248 54.644 55.300 -0.680 0.000 1.124 122 M CB 0.732 32.242 32.600 -1.817 0.000 1.625 122 M HN 0.161 nan 8.290 nan 0.000 0.463 123 V N 5.659 125.425 119.914 -0.247 0.000 2.409 123 V HA 0.448 4.569 4.120 0.002 0.000 0.291 123 V C 0.052 176.138 176.094 -0.014 0.000 1.020 123 V CA -0.642 61.608 62.300 -0.084 0.000 0.848 123 V CB 1.842 33.604 31.823 -0.103 0.000 0.990 123 V HN 0.678 nan 8.190 nan 0.000 0.430 124 I N 4.591 125.222 120.570 0.101 0.000 2.291 124 I HA 0.516 4.687 4.170 0.002 0.000 0.292 124 I C 0.682 176.839 176.117 0.067 0.000 1.064 124 I CA -0.065 61.311 61.300 0.126 0.000 1.269 124 I CB 1.118 39.242 38.000 0.207 0.000 1.418 124 I HN 0.688 nan 8.210 nan 0.000 0.485 125 A N 6.417 129.258 122.820 0.035 0.000 2.276 125 A HA 0.497 4.818 4.320 0.002 0.000 0.300 125 A C -0.350 177.255 177.584 0.036 0.000 1.235 125 A CA -0.361 51.684 52.037 0.013 0.000 0.867 125 A CB 0.309 19.293 19.000 -0.027 0.000 1.137 125 A HN 0.774 nan 8.150 nan 0.000 0.527 126 C N 3.538 122.862 119.300 0.040 0.000 2.330 126 C HA 0.718 5.180 4.460 0.002 0.000 0.344 126 C C 0.401 175.397 174.990 0.010 0.000 1.273 126 C CA -0.367 58.673 59.018 0.037 0.000 1.879 126 C CB -0.968 26.814 27.740 0.070 0.000 2.376 126 C HN 0.762 nan 8.230 nan 0.000 0.534 127 I N 0.759 121.333 120.570 0.007 0.000 3.074 127 I HA 1.028 5.199 4.170 0.002 0.000 0.310 127 I C -0.239 175.878 176.117 -0.001 0.000 1.153 127 I CA -0.469 60.843 61.300 0.019 0.000 0.993 127 I CB 2.367 40.395 38.000 0.047 0.000 1.237 127 I HN 0.802 nan 8.210 nan 0.000 0.443 128 G N 2.497 111.309 108.800 0.020 0.000 2.386 128 G HA2 0.334 4.295 3.960 0.002 0.000 0.302 128 G HA3 0.334 4.295 3.960 0.002 0.000 0.302 128 G C -1.799 173.119 174.900 0.029 0.000 1.629 128 G CA -0.647 44.420 45.100 -0.055 0.000 0.917 128 G HN 0.993 nan 8.290 nan 0.000 0.676 129 E N 0.053 120.319 120.200 0.111 0.000 2.250 129 E HA 0.697 5.048 4.350 0.002 0.000 0.265 129 E C 0.522 177.219 176.600 0.162 0.000 1.033 129 E CA -0.075 56.420 56.400 0.159 0.000 0.888 129 E CB 1.188 31.033 29.700 0.242 0.000 1.151 129 E HN 0.805 nan 8.360 nan 0.000 0.412 130 T N -1.147 113.511 114.554 0.175 0.000 2.810 130 T HA 0.185 4.536 4.350 0.002 0.000 0.277 130 T C 1.292 176.187 174.700 0.325 0.000 0.973 130 T CA -0.590 61.625 62.100 0.192 0.000 0.949 130 T CB 0.653 69.582 68.868 0.102 0.000 1.075 130 T HN 0.388 nan 8.240 nan 0.000 0.537 131 L N 0.553 121.942 121.223 0.277 0.000 2.012 131 L HA -0.081 4.261 4.340 0.002 0.000 0.210 131 L C 2.949 179.839 176.870 0.034 0.000 1.073 131 L CA 1.910 56.828 54.840 0.130 0.000 0.748 131 L CB -1.079 41.022 42.059 0.070 0.000 0.891 131 L HN 0.898 nan 8.230 nan 0.000 0.431 132 Q N -0.084 119.741 119.800 0.041 0.000 2.077 132 Q HA -0.288 4.053 4.340 0.002 0.000 0.206 132 Q C 2.024 178.044 176.000 0.034 0.000 0.989 132 Q CA 2.512 58.329 55.803 0.022 0.000 0.853 132 Q CB -0.217 28.535 28.738 0.022 0.000 0.907 132 Q HN 0.708 nan 8.270 nan 0.000 0.418 133 E N -0.121 120.119 120.200 0.068 0.000 2.051 133 E HA -0.226 4.125 4.350 0.002 0.000 0.192 133 E C 2.148 178.798 176.600 0.083 0.000 0.991 133 E CA 1.268 57.716 56.400 0.079 0.000 0.799 133 E CB -0.182 29.580 29.700 0.104 0.000 0.748 133 E HN 0.181 nan 8.360 nan 0.000 0.449 134 R N 1.739 122.303 120.500 0.107 0.000 2.080 134 R HA -0.177 4.164 4.340 0.002 0.000 0.236 134 R C 1.712 177.995 176.300 -0.029 0.000 1.137 134 R CA 1.933 58.066 56.100 0.057 0.000 0.943 134 R CB -0.262 30.024 30.300 -0.023 0.000 0.846 134 R HN 0.155 nan 8.270 nan 0.000 0.431 135 E N -0.241 119.923 120.200 -0.060 0.000 2.274 135 E HA -0.055 4.296 4.350 0.002 0.000 0.194 135 E C 1.090 177.671 176.600 -0.032 0.000 0.996 135 E CA 1.145 57.503 56.400 -0.070 0.000 0.840 135 E CB 0.131 29.782 29.700 -0.082 0.000 0.772 135 E HN 0.549 nan 8.360 nan 0.000 0.491 136 S N -0.860 114.835 115.700 -0.009 0.000 2.634 136 S HA 0.237 4.709 4.470 0.002 0.000 0.221 136 S C 1.432 176.038 174.600 0.010 0.000 0.952 136 S CA 0.171 58.372 58.200 0.001 0.000 0.930 136 S CB 0.557 63.763 63.200 0.009 0.000 0.780 136 S HN 0.303 nan 8.310 nan 0.000 0.498 137 G N 2.092 110.898 108.800 0.011 0.000 2.148 137 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 137 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 137 G C 0.729 175.650 174.900 0.036 0.000 0.981 137 G CA 0.288 45.400 45.100 0.020 0.000 0.670 137 G HN 0.566 nan 8.290 nan 0.000 0.528 138 R N -0.157 120.370 120.500 0.046 0.000 2.359 138 R HA 0.175 4.516 4.340 0.002 0.000 0.231 138 R C 2.251 178.595 176.300 0.073 0.000 0.913 138 R CA 0.629 56.761 56.100 0.053 0.000 1.075 138 R CB -0.127 30.202 30.300 0.048 0.000 1.087 138 R HN 0.356 nan 8.270 nan 0.000 0.515 139 T N 1.634 116.246 114.554 0.097 0.000 2.597 139 T HA -0.278 4.074 4.350 0.002 0.000 0.267 139 T C 2.047 176.806 174.700 0.098 0.000 1.053 139 T CA 2.063 64.246 62.100 0.137 0.000 1.165 139 T CB -0.180 68.789 68.868 0.168 0.000 0.863 139 T HN 0.417 nan 8.240 nan 0.000 0.427 140 A N 0.494 123.352 122.820 0.065 0.000 1.902 140 A HA -0.043 4.279 4.320 0.002 0.000 0.217 140 A C 2.599 180.197 177.584 0.023 0.000 1.181 140 A CA 1.708 53.768 52.037 0.037 0.000 0.623 140 A CB -1.137 17.885 19.000 0.036 0.000 0.818 140 A HN 0.372 nan 8.150 nan 0.000 0.443 141 V N -0.281 119.651 119.914 0.031 0.000 2.427 141 V HA -0.164 3.957 4.120 0.002 0.000 0.248 141 V C 2.360 178.459 176.094 0.010 0.000 1.051 141 V CA 2.283 64.596 62.300 0.021 0.000 1.048 141 V CB -0.364 31.477 31.823 0.030 0.000 0.666 141 V HN 0.314 nan 8.190 nan 0.000 0.456 142 V N -0.171 119.762 119.914 0.031 0.000 2.261 142 V HA -0.199 3.922 4.120 0.002 0.000 0.246 142 V C 2.507 178.610 176.094 0.014 0.000 1.047 142 V CA 2.272 64.594 62.300 0.036 0.000 1.015 142 V CB -0.497 31.369 31.823 0.073 0.000 0.642 142 V HN 0.447 nan 8.190 nan 0.000 0.446 143 V N -0.386 119.543 119.914 0.024 0.000 2.453 143 V HA -0.174 3.947 4.120 0.002 0.000 0.247 143 V C 2.226 178.249 176.094 -0.117 0.000 1.048 143 V CA 1.612 63.916 62.300 0.007 0.000 1.049 143 V CB -0.427 31.427 31.823 0.051 0.000 0.672 143 V HN 0.434 nan 8.190 nan 0.000 0.457 144 L N -0.473 120.654 121.223 -0.160 0.000 2.217 144 L HA -0.103 4.238 4.340 0.002 0.000 0.211 144 L C 2.493 179.144 176.870 -0.365 0.000 1.107 144 L CA 1.426 56.051 54.840 -0.359 0.000 0.783 144 L CB -0.786 41.129 42.059 -0.240 0.000 0.919 144 L HN 0.365 nan 8.230 nan 0.000 0.442 145 T N -1.051 113.401 114.554 -0.169 0.000 2.896 145 T HA -0.152 4.200 4.350 0.002 0.000 0.263 145 T C 1.896 176.525 174.700 -0.117 0.000 1.050 145 T CA 0.990 63.025 62.100 -0.108 0.000 1.140 145 T CB -0.005 68.842 68.868 -0.036 0.000 0.877 145 T HN 0.338 nan 8.240 nan 0.000 0.457 146 Q N 0.253 119.989 119.800 -0.108 0.000 2.050 146 Q HA 0.042 4.383 4.340 0.002 0.000 0.202 146 Q C 2.289 178.217 176.000 -0.119 0.000 0.980 146 Q CA 1.198 56.953 55.803 -0.080 0.000 0.840 146 Q CB -0.225 28.490 28.738 -0.040 0.000 0.898 146 Q HN 0.457 nan 8.270 nan 0.000 0.424 147 I N 0.077 120.514 120.570 -0.222 0.000 2.353 147 I HA -0.189 3.982 4.170 0.002 0.000 0.248 147 I C 2.008 177.936 176.117 -0.315 0.000 1.119 147 I CA 0.727 61.873 61.300 -0.257 0.000 1.417 147 I CB -0.037 37.778 38.000 -0.309 0.000 1.078 147 I HN 0.146 nan 8.210 nan 0.000 0.421 148 A N 0.511 123.034 122.820 -0.495 0.000 2.019 148 A HA -0.114 4.207 4.320 0.002 0.000 0.219 148 A C 2.403 180.014 177.584 0.046 0.000 1.164 148 A CA 1.539 53.477 52.037 -0.165 0.000 0.644 148 A CB -0.759 18.216 19.000 -0.042 0.000 0.805 148 A HN 0.533 nan 8.150 nan 0.000 0.449 149 A N 0.080 122.890 122.820 -0.016 0.000 1.898 149 A HA -0.016 4.306 4.320 0.002 0.000 0.216 149 A C 2.082 179.678 177.584 0.020 0.000 1.181 149 A CA 1.393 53.437 52.037 0.011 0.000 0.620 149 A CB -0.531 18.461 19.000 -0.012 0.000 0.819 149 A HN 0.473 nan 8.150 nan 0.000 0.442 150 I N -0.080 120.491 120.570 0.002 0.000 2.142 150 I HA -0.272 3.899 4.170 0.002 0.000 0.240 150 I C 2.997 179.138 176.117 0.039 0.000 1.078 150 I CA 1.119 62.409 61.300 -0.017 0.000 1.343 150 I CB -0.410 37.553 38.000 -0.061 0.000 1.046 150 I HN 0.334 nan 8.210 nan 0.000 0.405 151 A N 0.566 123.525 122.820 0.231 0.000 1.917 151 A HA -0.294 4.028 4.320 0.002 0.000 0.219 151 A C 2.397 180.156 177.584 0.292 0.000 1.182 151 A CA 1.974 54.298 52.037 0.478 0.000 0.633 151 A CB -0.652 18.828 19.000 0.800 0.000 0.819 151 A HN 0.350 nan 8.150 nan 0.000 0.448 152 K N -0.419 120.107 120.400 0.209 0.000 2.160 152 K HA -0.160 4.161 4.320 0.002 0.000 0.206 152 K C 1.012 177.669 176.600 0.094 0.000 1.047 152 K CA 1.466 57.841 56.287 0.146 0.000 0.930 152 K CB -0.061 32.505 32.500 0.110 0.000 0.720 152 K HN 0.319 nan 8.250 nan 0.000 0.450 153 K N 0.344 120.779 120.400 0.057 0.000 2.387 153 K HA 0.172 4.493 4.320 0.002 0.000 0.198 153 K C 0.437 177.035 176.600 -0.004 0.000 1.022 153 K CA 0.117 56.413 56.287 0.016 0.000 1.128 153 K CB 0.389 32.881 32.500 -0.013 0.000 0.853 153 K HN 0.143 nan 8.250 nan 0.000 0.523 154 L N 0.238 121.473 121.223 0.019 0.000 2.271 154 L HA 0.398 4.739 4.340 0.002 0.000 0.265 154 L C 0.271 177.195 176.870 0.090 0.000 1.013 154 L CA -0.952 53.882 54.840 -0.010 0.000 0.820 154 L CB 1.417 43.369 42.059 -0.179 0.000 1.352 154 L HN -0.197 nan 8.230 nan 0.000 0.443 155 K N -0.173 120.279 120.400 0.086 0.000 2.280 155 K HA 0.308 4.629 4.320 0.002 0.000 0.234 155 K C 0.408 177.163 176.600 0.258 0.000 1.028 155 K CA -0.838 55.532 56.287 0.139 0.000 0.882 155 K CB 1.830 34.379 32.500 0.081 0.000 1.194 155 K HN 0.370 nan 8.250 nan 0.000 0.458 156 K N 0.784 121.320 120.400 0.227 0.000 2.026 156 K HA -0.119 4.202 4.320 0.002 0.000 0.208 156 K C 1.689 178.457 176.600 0.280 0.000 1.048 156 K CA 1.623 58.069 56.287 0.265 0.000 0.929 156 K CB -0.163 32.400 32.500 0.105 0.000 0.713 156 K HN 0.664 nan 8.250 nan 0.000 0.439 157 A N 1.349 124.264 122.820 0.160 0.000 2.125 157 A HA -0.144 4.177 4.320 0.002 0.000 0.219 157 A C 1.302 178.952 177.584 0.111 0.000 1.156 157 A CA 1.645 53.752 52.037 0.117 0.000 0.671 157 A CB -0.294 18.745 19.000 0.065 0.000 0.794 157 A HN 0.361 nan 8.150 nan 0.000 0.459 158 D N -1.175 119.289 120.400 0.107 0.000 2.224 158 D HA -0.119 4.522 4.640 0.002 0.000 0.205 158 D C 1.266 177.527 176.300 -0.066 0.000 0.965 158 D CA 0.740 54.722 54.000 -0.030 0.000 0.852 158 D CB -0.326 40.388 40.800 -0.143 0.000 0.947 158 D HN 0.754 nan 8.370 nan 0.000 0.494 159 W N 1.633 122.937 121.300 0.007 0.000 2.525 159 W HA 0.106 4.766 4.660 -0.001 0.000 0.259 159 W C 2.307 178.826 176.519 -0.000 0.000 1.253 159 W CA 0.580 57.931 57.345 0.011 0.000 1.262 159 W CB -0.288 29.187 29.460 0.026 0.000 1.122 159 W HN -0.076 nan 8.180 nan 0.000 0.607 160 A N 0.178 123.104 122.820 0.178 0.000 2.070 160 A HA -0.129 4.192 4.320 0.002 0.000 0.220 160 A C 1.793 179.385 177.584 0.014 0.000 1.159 160 A CA 1.226 53.318 52.037 0.091 0.000 0.656 160 A CB -0.234 18.802 19.000 0.062 0.000 0.800 160 A HN -0.015 nan 8.150 nan 0.000 0.453 161 K N -0.537 119.841 120.400 -0.036 0.000 2.372 161 K HA 0.345 4.666 4.320 0.002 0.000 0.200 161 K C -0.418 176.084 176.600 -0.164 0.000 1.022 161 K CA 0.077 56.287 56.287 -0.129 0.000 1.125 161 K CB 0.279 32.700 32.500 -0.131 0.000 0.855 161 K HN 0.248 nan 8.250 nan 0.000 0.524 162 V N 1.204 121.063 119.914 -0.092 0.000 2.628 162 V HA 0.443 4.564 4.120 0.002 0.000 0.306 162 V C -0.342 175.766 176.094 0.024 0.000 1.045 162 V CA -0.977 61.263 62.300 -0.099 0.000 0.905 162 V CB 2.429 34.095 31.823 -0.261 0.000 0.997 162 V HN -0.214 nan 8.190 nan 0.000 0.436 163 V N 5.026 124.959 119.914 0.031 0.000 2.709 163 V HA 0.540 4.662 4.120 0.002 0.000 0.308 163 V C -0.683 175.471 176.094 0.100 0.000 1.062 163 V CA -0.594 61.772 62.300 0.111 0.000 0.901 163 V CB 2.153 34.079 31.823 0.173 0.000 1.003 163 V HN 0.580 nan 8.190 nan 0.000 0.425 164 I N 3.305 123.946 120.570 0.119 0.000 2.377 164 I HA 0.691 4.862 4.170 0.002 0.000 0.293 164 I C 0.367 176.531 176.117 0.078 0.000 0.987 164 I CA -0.412 60.944 61.300 0.093 0.000 1.185 164 I CB 1.671 39.735 38.000 0.106 0.000 1.341 164 I HN 0.744 nan 8.210 nan 0.000 0.455 165 A N 6.618 129.482 122.820 0.075 0.000 2.273 165 A HA 0.402 4.724 4.320 0.002 0.000 0.315 165 A C -1.075 176.552 177.584 0.072 0.000 1.256 165 A CA -0.505 51.577 52.037 0.075 0.000 0.851 165 A CB 0.429 19.472 19.000 0.072 0.000 1.172 165 A HN 0.568 nan 8.150 nan 0.000 0.508 166 Y N 2.262 122.535 120.300 -0.044 0.000 2.486 166 Y HA 0.358 4.909 4.550 0.002 0.000 0.348 166 Y C 0.060 175.947 175.900 -0.022 0.000 1.000 166 Y CA 0.060 58.153 58.100 -0.010 0.000 1.253 166 Y CB 0.545 39.011 38.460 0.010 0.000 1.140 166 Y HN 0.651 nan 8.280 nan 0.000 0.526 167 E N 9.408 129.249 120.200 -0.599 0.000 2.675 167 E HA 0.227 4.578 4.350 0.002 0.000 0.236 167 E C -2.737 173.423 176.600 -0.733 0.000 1.059 167 E CA -2.174 53.845 56.400 -0.635 0.000 0.775 167 E CB 1.183 30.680 29.700 -0.338 0.000 1.356 167 E HN 0.484 nan 8.360 nan 0.000 0.403 168 P HA -0.018 nan 4.420 nan 0.000 0.267 168 P C 1.179 178.005 177.300 -0.790 0.000 1.205 168 P CA -0.035 62.499 63.100 -0.943 0.000 0.765 168 P CB 1.275 32.085 31.700 -1.482 0.000 0.828 169 V N 3.846 123.491 119.914 -0.449 0.000 2.392 169 V HA -0.206 3.915 4.120 0.002 0.000 0.249 169 V C 2.210 178.190 176.094 -0.190 0.000 1.059 169 V CA 1.877 64.028 62.300 -0.248 0.000 1.051 169 V CB -1.514 30.255 31.823 -0.090 0.000 0.658 169 V HN 0.711 nan 8.190 nan 0.000 0.455 170 W N 0.786 122.058 121.300 -0.047 0.000 2.538 170 W HA 0.061 4.722 4.660 0.002 0.000 0.254 170 W C 1.775 178.290 176.519 -0.007 0.000 1.249 170 W CA 0.807 58.133 57.345 -0.030 0.000 1.253 170 W CB -0.774 28.683 29.460 -0.006 0.000 1.130 170 W HN 0.330 nan 8.180 nan 0.000 0.618 171 A N 0.811 123.444 122.820 -0.311 0.000 2.303 171 A HA 0.249 4.571 4.320 0.002 0.000 0.217 171 A C 0.887 178.400 177.584 -0.119 0.000 1.205 171 A CA -0.232 51.681 52.037 -0.206 0.000 0.875 171 A CB -0.425 18.279 19.000 -0.492 0.000 0.910 171 A HN 0.191 nan 8.150 nan 0.000 0.501 172 I N 0.980 121.470 120.570 -0.132 0.000 2.329 172 I HA 0.324 4.495 4.170 0.002 0.000 0.295 172 I C 1.393 177.498 176.117 -0.018 0.000 1.109 172 I CA 0.651 61.904 61.300 -0.078 0.000 1.297 172 I CB 0.007 37.956 38.000 -0.084 0.000 1.433 172 I HN 0.393 nan 8.210 nan 0.000 0.509 173 G N 4.290 113.090 108.800 0.001 0.000 2.148 173 G HA2 -0.324 3.637 3.960 0.002 0.000 0.254 173 G HA3 -0.324 3.637 3.960 0.002 0.000 0.254 173 G C 0.753 175.663 174.900 0.017 0.000 0.981 173 G CA 0.716 45.822 45.100 0.011 0.000 0.670 173 G HN 0.674 nan 8.290 nan 0.000 0.528 174 T N -2.992 111.580 114.554 0.031 0.000 3.022 174 T HA 0.444 4.796 4.350 0.002 0.000 0.250 174 T C 2.408 177.146 174.700 0.062 0.000 1.060 174 T CA 1.494 63.623 62.100 0.048 0.000 1.013 174 T CB 0.493 69.408 68.868 0.078 0.000 0.982 174 T HN 2.088 nan 8.240 nan 0.000 0.508 175 G N 1.811 110.650 108.800 0.066 0.000 2.189 175 G HA2 -0.329 3.632 3.960 0.002 0.000 0.267 175 G HA3 -0.329 3.632 3.960 0.002 0.000 0.267 175 G C 0.176 175.142 174.900 0.110 0.000 0.975 175 G CA 0.451 45.596 45.100 0.075 0.000 0.644 175 G HN 0.739 nan 8.290 nan 0.000 0.537 176 K N 0.986 121.479 120.400 0.155 0.000 2.333 176 K HA 0.551 4.872 4.320 0.002 0.000 0.241 176 K C 0.708 177.501 176.600 0.322 0.000 1.193 176 K CA -0.489 55.943 56.287 0.240 0.000 1.142 176 K CB 0.399 33.083 32.500 0.305 0.000 1.731 176 K HN 0.202 nan 8.250 nan 0.000 0.344 177 V N 2.884 122.944 119.914 0.244 0.000 2.763 177 V HA 0.189 4.310 4.120 0.002 0.000 0.306 177 V C 0.127 176.419 176.094 0.330 0.000 1.059 177 V CA -0.088 62.371 62.300 0.266 0.000 1.138 177 V CB 0.464 32.401 31.823 0.189 0.000 0.940 177 V HN 0.792 nan 8.190 nan 0.000 0.489 178 A N 5.345 128.361 122.820 0.327 0.000 2.511 178 A HA 0.450 4.771 4.320 0.002 0.000 0.242 178 A C 0.768 178.393 177.584 0.068 0.000 1.069 178 A CA 0.443 52.662 52.037 0.303 0.000 0.763 178 A CB -0.170 18.937 19.000 0.178 0.000 1.001 178 A HN 1.326 nan 8.150 nan 0.000 0.498 179 T N 1.201 115.824 114.554 0.115 0.000 2.802 179 T HA 0.272 4.623 4.350 0.002 0.000 0.305 179 T C -1.641 173.040 174.700 -0.031 0.000 1.053 179 T CA -0.790 61.331 62.100 0.035 0.000 1.058 179 T CB 0.220 69.115 68.868 0.045 0.000 0.988 179 T HN 0.378 nan 8.240 nan 0.000 0.539 180 P HA -0.163 nan 4.420 nan 0.000 0.216 180 P C 1.837 179.104 177.300 -0.054 0.000 1.154 180 P CA 1.332 64.396 63.100 -0.060 0.000 0.865 180 P CB 0.026 31.707 31.700 -0.031 0.000 0.789 181 Q N -0.823 118.966 119.800 -0.020 0.000 2.050 181 Q HA -0.215 4.127 4.340 0.002 0.000 0.202 181 Q C 2.370 178.377 176.000 0.012 0.000 0.980 181 Q CA 1.463 57.262 55.803 -0.007 0.000 0.840 181 Q CB -0.312 28.429 28.738 0.005 0.000 0.898 181 Q HN 0.417 nan 8.270 nan 0.000 0.424 182 Q N -0.359 119.470 119.800 0.049 0.000 2.050 182 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 182 Q C 2.024 178.089 176.000 0.108 0.000 0.980 182 Q CA 1.433 57.309 55.803 0.121 0.000 0.840 182 Q CB -0.175 28.708 28.738 0.242 0.000 0.898 182 Q HN 0.345 nan 8.270 nan 0.000 0.424 183 A N 0.691 123.523 122.820 0.019 0.000 1.873 183 A HA -0.247 4.075 4.320 0.002 0.000 0.215 183 A C 2.080 179.586 177.584 -0.130 0.000 1.186 183 A CA 1.572 53.577 52.037 -0.053 0.000 0.616 183 A CB -0.583 18.190 19.000 -0.379 0.000 0.823 183 A HN 0.251 nan 8.150 nan 0.000 0.442 184 Q N 0.445 120.163 119.800 -0.137 0.000 2.045 184 Q HA -0.246 4.095 4.340 0.002 0.000 0.206 184 Q C 1.947 177.935 176.000 -0.019 0.000 0.991 184 Q CA 2.651 58.397 55.803 -0.095 0.000 0.851 184 Q CB -0.545 28.148 28.738 -0.075 0.000 0.911 184 Q HN 0.770 nan 8.270 nan 0.000 0.418 185 E N -0.938 119.255 120.200 -0.012 0.000 2.038 185 E HA -0.231 4.120 4.350 0.002 0.000 0.195 185 E C 1.789 178.374 176.600 -0.025 0.000 1.000 185 E CA 1.433 57.831 56.400 -0.004 0.000 0.803 185 E CB -0.404 29.302 29.700 0.009 0.000 0.750 185 E HN 0.425 nan 8.360 nan 0.000 0.448 186 A N 0.798 123.572 122.820 -0.077 0.000 1.902 186 A HA -0.209 4.112 4.320 0.002 0.000 0.217 186 A C 2.026 179.498 177.584 -0.187 0.000 1.181 186 A CA 1.694 53.567 52.037 -0.272 0.000 0.623 186 A CB -1.016 17.490 19.000 -0.823 0.000 0.818 186 A HN 0.469 nan 8.150 nan 0.000 0.443 187 H N -0.770 118.175 119.070 -0.207 0.000 2.353 187 H HA -0.093 4.464 4.556 0.002 0.000 0.300 187 H C 2.553 177.853 175.328 -0.047 0.000 1.090 187 H CA 1.118 57.115 56.048 -0.085 0.000 1.327 187 H CB -0.048 29.698 29.762 -0.027 0.000 1.383 187 H HN 0.567 nan 8.280 nan 0.000 0.508 188 A N 1.110 123.978 122.820 0.079 0.000 1.933 188 A HA -0.133 4.188 4.320 0.002 0.000 0.218 188 A C 2.399 180.002 177.584 0.031 0.000 1.175 188 A CA 0.975 53.036 52.037 0.039 0.000 0.628 188 A CB -0.608 18.404 19.000 0.020 0.000 0.814 188 A HN 0.260 nan 8.150 nan 0.000 0.444 189 L N -0.029 121.203 121.223 0.015 0.000 2.046 189 L HA -0.114 4.227 4.340 0.002 0.000 0.208 189 L C 2.238 179.143 176.870 0.059 0.000 1.077 189 L CA 1.747 56.603 54.840 0.027 0.000 0.747 189 L CB -0.352 41.703 42.059 -0.006 0.000 0.896 189 L HN 0.446 nan 8.230 nan 0.000 0.432 190 I N -1.077 119.502 120.570 0.015 0.000 2.252 190 I HA -0.269 3.902 4.170 0.002 0.000 0.245 190 I C 2.675 178.863 176.117 0.117 0.000 1.102 190 I CA 1.233 62.557 61.300 0.040 0.000 1.385 190 I CB -0.340 37.636 38.000 -0.040 0.000 1.064 190 I HN 0.245 nan 8.210 nan 0.000 0.414 191 R N 0.302 120.843 120.500 0.069 0.000 2.115 191 R HA -0.134 4.207 4.340 0.002 0.000 0.226 191 R C 2.518 178.845 176.300 0.044 0.000 1.100 191 R CA 1.395 57.526 56.100 0.052 0.000 0.980 191 R CB -0.073 30.246 30.300 0.032 0.000 0.875 191 R HN 0.265 nan 8.270 nan 0.000 0.445 192 S N -0.333 115.403 115.700 0.061 0.000 2.355 192 S HA -0.194 4.277 4.470 0.002 0.000 0.222 192 S C 1.656 176.283 174.600 0.046 0.000 1.031 192 S CA 1.148 59.371 58.200 0.038 0.000 0.993 192 S CB -0.411 62.818 63.200 0.048 0.000 0.859 192 S HN 0.607 nan 8.310 nan 0.000 0.453 193 W N 1.841 123.109 121.300 -0.052 0.000 2.333 193 W HA -0.139 4.523 4.660 0.003 0.000 0.316 193 W C 2.075 178.538 176.519 -0.093 0.000 1.215 193 W CA 1.898 59.211 57.345 -0.052 0.000 1.278 193 W CB -0.650 28.793 29.460 -0.027 0.000 1.154 193 W HN 0.136 nan 8.180 nan 0.000 0.486 194 V N 0.034 120.079 119.914 0.219 0.000 2.287 194 V HA -0.372 3.749 4.120 0.002 0.000 0.248 194 V C 2.447 178.359 176.094 -0.303 0.000 1.053 194 V CA 2.179 64.412 62.300 -0.111 0.000 1.027 194 V CB -1.600 30.156 31.823 -0.111 0.000 0.646 194 V HN 0.313 nan 8.190 nan 0.000 0.447 195 S N -0.208 115.376 115.700 -0.193 0.000 2.359 195 S HA -0.233 4.238 4.470 0.002 0.000 0.223 195 S C 2.243 176.699 174.600 -0.239 0.000 1.039 195 S CA 2.233 60.321 58.200 -0.187 0.000 1.042 195 S CB -0.312 62.820 63.200 -0.113 0.000 0.915 195 S HN 0.687 nan 8.310 nan 0.000 0.439 196 S N 0.638 116.167 115.700 -0.284 0.000 2.368 196 S HA -0.038 4.433 4.470 0.002 0.000 0.224 196 S C 1.910 176.257 174.600 -0.423 0.000 1.029 196 S CA 1.433 59.444 58.200 -0.315 0.000 0.988 196 S CB -0.296 62.717 63.200 -0.311 0.000 0.838 196 S HN 0.481 nan 8.310 nan 0.000 0.462 197 K N 0.717 120.704 120.400 -0.688 0.000 2.067 197 K HA 0.140 4.462 4.320 0.002 0.000 0.203 197 K C 1.681 178.010 176.600 -0.450 0.000 1.048 197 K CA 0.940 56.794 56.287 -0.721 0.000 0.954 197 K CB -0.054 31.598 32.500 -1.413 0.000 0.737 197 K HN 0.198 nan 8.250 nan 0.000 0.444 198 I N -1.060 119.232 120.570 -0.462 0.000 2.681 198 I HA 0.299 4.470 4.170 0.002 0.000 0.247 198 I C 1.016 176.967 176.117 -0.278 0.000 1.091 198 I CA 0.882 61.954 61.300 -0.381 0.000 1.442 198 I CB -0.736 36.856 38.000 -0.680 0.000 1.219 198 I HN 0.232 nan 8.210 nan 0.000 0.451 199 G N -0.481 108.153 108.800 -0.277 0.000 2.376 199 G HA2 0.402 4.363 3.960 0.002 0.000 0.302 199 G HA3 0.402 4.363 3.960 0.002 0.000 0.302 199 G C 0.168 174.968 174.900 -0.167 0.000 1.586 199 G CA -0.093 44.895 45.100 -0.186 0.000 0.907 199 G HN 0.202 nan 8.290 nan 0.000 0.655 200 A N 0.077 122.826 122.820 -0.119 0.000 1.969 200 A HA 0.064 4.385 4.320 0.002 0.000 0.218 200 A C 1.863 179.403 177.584 -0.073 0.000 1.169 200 A CA 2.392 54.374 52.037 -0.092 0.000 0.635 200 A CB -0.313 18.646 19.000 -0.069 0.000 0.810 200 A HN 0.638 nan 8.150 nan 0.000 0.445 201 D N -0.182 120.178 120.400 -0.067 0.000 2.097 201 D HA -0.110 4.531 4.640 0.002 0.000 0.195 201 D C 2.115 178.388 176.300 -0.046 0.000 0.989 201 D CA 1.570 55.543 54.000 -0.045 0.000 0.827 201 D CB -0.102 40.678 40.800 -0.033 0.000 0.966 201 D HN 0.194 nan 8.370 nan 0.000 0.456 202 V N 1.589 121.453 119.914 -0.083 0.000 2.295 202 V HA -0.257 3.864 4.120 0.002 0.000 0.246 202 V C 2.610 178.647 176.094 -0.095 0.000 1.049 202 V CA 1.830 64.070 62.300 -0.100 0.000 1.024 202 V CB -0.808 30.861 31.823 -0.256 0.000 0.648 202 V HN 0.180 nan 8.190 nan 0.000 0.447 203 A N 0.528 123.273 122.820 -0.124 0.000 1.908 203 A HA -0.142 4.179 4.320 0.002 0.000 0.218 203 A C 2.401 179.968 177.584 -0.028 0.000 1.181 203 A CA 2.115 54.101 52.037 -0.086 0.000 0.627 203 A CB -1.203 17.743 19.000 -0.090 0.000 0.818 203 A HN 0.550 nan 8.150 nan 0.000 0.445 204 G N -0.810 107.975 108.800 -0.024 0.000 2.421 204 G HA2 -0.106 3.855 3.960 0.002 0.000 0.217 204 G HA3 -0.106 3.855 3.960 0.002 0.000 0.217 204 G C 1.381 176.292 174.900 0.018 0.000 1.143 204 G CA 0.846 45.944 45.100 -0.003 0.000 0.784 204 G HN 0.671 nan 8.290 nan 0.000 0.541 205 E N -0.609 119.606 120.200 0.025 0.000 2.318 205 E HA 0.099 4.450 4.350 0.002 0.000 0.193 205 E C 0.472 177.117 176.600 0.076 0.000 0.998 205 E CA -0.540 55.890 56.400 0.050 0.000 0.859 205 E CB 0.177 29.908 29.700 0.052 0.000 0.812 205 E HN 0.296 nan 8.360 nan 0.000 0.492 206 L N 2.261 123.532 121.223 0.080 0.000 2.513 206 L HA 0.033 4.374 4.340 0.002 0.000 0.272 206 L C -0.245 176.693 176.870 0.113 0.000 1.187 206 L CA 0.229 55.143 54.840 0.124 0.000 0.895 206 L CB 0.316 42.454 42.059 0.133 0.000 1.147 206 L HN -0.243 nan 8.230 nan 0.000 0.483 207 R N 5.629 126.208 120.500 0.132 0.000 2.267 207 R HA 0.477 4.818 4.340 0.002 0.000 0.319 207 R C -0.807 175.566 176.300 0.121 0.000 1.067 207 R CA 0.209 56.386 56.100 0.129 0.000 0.936 207 R CB 0.264 30.654 30.300 0.150 0.000 1.006 207 R HN 0.614 nan 8.270 nan 0.000 0.452 208 I N 5.307 125.940 120.570 0.105 0.000 2.382 208 I HA 0.276 4.448 4.170 0.002 0.000 0.285 208 I C -0.369 175.844 176.117 0.161 0.000 1.007 208 I CA -0.505 60.822 61.300 0.046 0.000 1.142 208 I CB 0.866 38.797 38.000 -0.115 0.000 1.289 208 I HN 0.265 nan 8.210 nan 0.000 0.453 209 L N 5.499 126.818 121.223 0.160 0.000 2.360 209 L HA 0.460 4.801 4.340 0.002 0.000 0.271 209 L C -0.669 176.429 176.870 0.380 0.000 1.057 209 L CA -0.942 54.030 54.840 0.219 0.000 0.803 209 L CB 1.073 43.220 42.059 0.147 0.000 1.207 209 L HN 0.453 nan 8.230 nan 0.000 0.445 210 Y N 0.529 121.010 120.300 0.301 0.000 2.361 210 Y HA 0.700 5.251 4.550 0.002 0.000 0.332 210 Y C 0.044 176.138 175.900 0.323 0.000 1.101 210 Y CA -0.642 57.694 58.100 0.394 0.000 1.137 210 Y CB 1.900 40.569 38.460 0.347 0.000 1.207 210 Y HN 0.542 nan 8.280 nan 0.000 0.463 211 G N 1.503 109.726 108.800 -0.961 0.000 2.682 211 G HA2 0.551 4.512 3.960 0.002 0.000 0.300 211 G HA3 0.551 4.512 3.960 0.002 0.000 0.300 211 G C -0.820 173.536 174.900 -0.907 0.000 1.391 211 G CA -0.601 44.099 45.100 -0.667 0.000 0.990 211 G HN 1.420 nan 8.290 nan 0.000 0.501 212 G N -0.105 108.430 108.800 -0.441 0.000 2.781 212 G HA2 0.408 4.369 3.960 0.002 0.000 0.468 212 G HA3 0.408 4.369 3.960 0.002 0.000 0.468 212 G C 0.364 175.255 174.900 -0.014 0.000 1.186 212 G CA 0.200 45.148 45.100 -0.254 0.000 1.220 212 G HN 1.883 nan 8.290 nan 0.000 0.564 213 S N -1.980 113.733 115.700 0.022 0.000 3.561 213 S HA -0.223 4.249 4.470 0.002 0.000 0.318 213 S C 0.885 175.550 174.600 0.109 0.000 1.181 213 S CA 0.814 59.059 58.200 0.075 0.000 0.916 213 S CB -1.498 61.761 63.200 0.097 0.000 0.966 213 S HN 1.817 nan 8.310 nan 0.000 0.550 214 V N 3.515 123.491 119.914 0.104 0.000 2.555 214 V HA 0.352 4.473 4.120 0.002 0.000 0.286 214 V C 0.854 176.942 176.094 -0.010 0.000 1.044 214 V CA -0.074 62.259 62.300 0.055 0.000 1.026 214 V CB 0.795 32.621 31.823 0.005 0.000 0.981 214 V HN 0.695 nan 8.190 nan 0.000 0.480 215 N N 3.295 121.967 118.700 -0.046 0.000 3.091 215 N HA 0.396 5.137 4.740 0.002 0.000 0.329 215 N C 1.047 176.498 175.510 -0.099 0.000 1.430 215 N CA -0.231 52.794 53.050 -0.042 0.000 0.755 215 N CB 1.787 40.272 38.487 -0.003 0.000 1.626 215 N HN 0.430 nan 8.380 nan 0.000 0.614 216 G N 0.125 108.887 108.800 -0.063 0.000 2.408 216 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 216 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 216 G C 1.293 176.155 174.900 -0.063 0.000 1.150 216 G CA 0.719 45.775 45.100 -0.074 0.000 0.776 216 G HN 0.572 nan 8.290 nan 0.000 0.542 217 K N 1.372 121.750 120.400 -0.037 0.000 1.969 217 K HA -0.145 4.177 4.320 0.002 0.000 0.216 217 K C 2.279 178.865 176.600 -0.023 0.000 1.048 217 K CA 1.654 57.928 56.287 -0.021 0.000 0.948 217 K CB -0.402 32.095 32.500 -0.006 0.000 0.726 217 K HN 0.446 nan 8.250 nan 0.000 0.442 218 N N 1.026 119.710 118.700 -0.026 0.000 2.459 218 N HA -0.048 4.693 4.740 0.002 0.000 0.181 218 N C 1.518 177.011 175.510 -0.029 0.000 1.046 218 N CA 1.115 54.159 53.050 -0.011 0.000 0.904 218 N CB -0.181 38.313 38.487 0.012 0.000 0.964 218 N HN 0.195 nan 8.380 nan 0.000 0.444 219 A N 0.600 123.336 122.820 -0.140 0.000 1.930 219 A HA -0.004 4.318 4.320 0.002 0.000 0.217 219 A C 2.318 179.926 177.584 0.040 0.000 1.175 219 A CA 1.130 52.967 52.037 -0.332 0.000 0.627 219 A CB -0.538 18.064 19.000 -0.664 0.000 0.815 219 A HN 0.236 nan 8.150 nan 0.000 0.443 220 R N -0.193 120.328 120.500 0.036 0.000 2.066 220 R HA -0.054 4.287 4.340 0.002 0.000 0.232 220 R C 2.082 178.472 176.300 0.151 0.000 1.131 220 R CA 2.414 58.578 56.100 0.107 0.000 0.955 220 R CB -1.247 29.078 30.300 0.040 0.000 0.851 220 R HN 0.443 nan 8.270 nan 0.000 0.432 221 T N 0.817 115.430 114.554 0.097 0.000 2.904 221 T HA 0.002 4.353 4.350 0.002 0.000 0.267 221 T C 1.721 176.477 174.700 0.094 0.000 1.059 221 T CA 1.046 63.193 62.100 0.078 0.000 1.137 221 T CB -0.094 68.798 68.868 0.041 0.000 0.879 221 T HN 0.105 nan 8.240 nan 0.000 0.467 222 L N -0.404 120.910 121.223 0.152 0.000 2.056 222 L HA -0.055 4.286 4.340 0.002 0.000 0.207 222 L C 2.295 179.280 176.870 0.192 0.000 1.078 222 L CA 1.340 56.280 54.840 0.167 0.000 0.749 222 L CB -0.426 41.810 42.059 0.295 0.000 0.901 222 L HN 0.250 nan 8.230 nan 0.000 0.433 223 Y N 0.374 120.827 120.300 0.255 0.000 2.421 223 Y HA -0.220 4.331 4.550 0.001 0.000 0.292 223 Y C 2.478 178.399 175.900 0.035 0.000 1.136 223 Y CA 0.999 59.171 58.100 0.120 0.000 1.255 223 Y CB 0.060 38.645 38.460 0.209 0.000 0.991 223 Y HN 0.193 nan 8.280 nan 0.000 0.552 224 Q N 0.205 120.041 119.800 0.059 0.000 2.364 224 Q HA -0.099 4.242 4.340 0.002 0.000 0.209 224 Q C 0.299 176.237 176.000 -0.103 0.000 0.977 224 Q CA 0.744 56.536 55.803 -0.018 0.000 0.885 224 Q CB -0.416 28.340 28.738 0.029 0.000 0.941 224 Q HN 0.426 nan 8.270 nan 0.000 0.464 225 Q N 0.569 120.289 119.800 -0.133 0.000 2.297 225 Q HA 0.024 4.365 4.340 0.002 0.000 0.267 225 Q C 0.978 176.868 176.000 -0.182 0.000 1.006 225 Q CA 0.127 55.845 55.803 -0.141 0.000 0.896 225 Q CB 0.651 29.298 28.738 -0.152 0.000 1.186 225 Q HN 0.240 nan 8.270 nan 0.000 0.392 226 R N 2.899 123.325 120.500 -0.124 0.000 2.227 226 R HA -0.243 4.099 4.340 0.002 0.000 0.259 226 R C -0.048 176.188 176.300 -0.107 0.000 1.139 226 R CA 2.227 58.265 56.100 -0.104 0.000 0.969 226 R CB 0.267 30.531 30.300 -0.059 0.000 0.903 226 R HN 0.612 nan 8.270 nan 0.000 0.452 227 D N -0.166 120.183 120.400 -0.084 0.000 2.388 227 D HA 0.098 4.739 4.640 0.002 0.000 0.221 227 D C -0.671 175.667 176.300 0.064 0.000 1.133 227 D CA 0.062 54.063 54.000 0.001 0.000 0.831 227 D CB 0.844 41.687 40.800 0.072 0.000 0.962 227 D HN -0.005 nan 8.370 nan 0.000 0.502 228 V N 1.528 121.356 119.914 -0.144 0.000 2.370 228 V HA 0.180 4.301 4.120 0.002 0.000 0.279 228 V C 0.533 176.479 176.094 -0.247 0.000 1.029 228 V CA -0.442 61.748 62.300 -0.184 0.000 0.870 228 V CB 1.294 32.904 31.823 -0.354 0.000 0.984 228 V HN 0.007 nan 8.190 nan 0.000 0.451 229 N N 3.506 122.197 118.700 -0.015 0.000 2.234 229 N HA 0.528 5.269 4.740 0.002 0.000 0.227 229 N C 0.476 176.101 175.510 0.191 0.000 1.151 229 N CA 0.338 53.445 53.050 0.095 0.000 0.865 229 N CB 1.109 39.661 38.487 0.109 0.000 1.066 229 N HN 0.930 nan 8.380 nan 0.000 0.515 230 G N 0.170 108.959 108.800 -0.020 0.000 2.293 230 G HA2 0.072 4.034 3.960 0.002 0.000 0.282 230 G HA3 0.072 4.034 3.960 0.002 0.000 0.282 230 G C -1.918 172.629 174.900 -0.589 0.000 1.299 230 G CA -1.024 43.889 45.100 -0.313 0.000 1.018 230 G HN 0.029 nan 8.290 nan 0.000 0.478 231 F N -0.884 119.186 119.950 0.200 0.000 2.613 231 F HA 0.782 5.311 4.527 0.003 0.000 0.310 231 F C -0.282 175.610 175.800 0.152 0.000 1.085 231 F CA -0.833 57.279 58.000 0.186 0.000 0.945 231 F CB 2.251 41.351 39.000 0.167 0.000 1.298 231 F HN 0.523 nan 8.300 nan 0.000 0.455 232 L N 2.414 123.818 121.223 0.303 0.000 2.333 232 L HA 0.949 5.291 4.340 0.002 0.000 0.280 232 L C -0.812 176.155 176.870 0.160 0.000 1.004 232 L CA -0.257 54.697 54.840 0.190 0.000 0.820 232 L CB 1.067 43.187 42.059 0.101 0.000 1.247 232 L HN 0.782 nan 8.230 nan 0.000 0.416 233 A N 2.966 125.882 122.820 0.160 0.000 2.583 233 A HA 0.862 5.183 4.320 0.002 0.000 0.289 233 A C -0.122 177.482 177.584 0.033 0.000 1.151 233 A CA -0.237 51.875 52.037 0.124 0.000 0.695 233 A CB 0.599 19.738 19.000 0.231 0.000 1.290 233 A HN 0.914 nan 8.150 nan 0.000 0.419 239 K N 1.985 122.529 120.400 0.239 0.000 2.469 239 K HA 0.771 5.092 4.320 0.002 0.000 0.268 239 K C -2.624 174.151 176.600 0.291 0.000 1.027 239 K CA -1.685 54.728 56.287 0.210 0.000 0.893 239 K CB 1.252 33.827 32.500 0.126 0.000 1.460 239 K HN -0.125 nan 8.250 nan 0.000 0.449 240 P HA -0.274 nan 4.420 nan 0.000 0.216 240 P C 0.870 178.314 177.300 0.240 0.000 1.153 240 P CA 1.865 65.082 63.100 0.195 0.000 0.858 240 P CB -0.029 31.731 31.700 0.099 0.000 0.789 241 E N -1.291 119.020 120.200 0.185 0.000 2.333 241 E HA -0.243 4.109 4.350 0.002 0.000 0.200 241 E C 1.725 178.423 176.600 0.163 0.000 1.010 241 E CA 0.661 57.144 56.400 0.138 0.000 0.841 241 E CB -1.354 28.402 29.700 0.094 0.000 0.757 241 E HN 0.188 nan 8.360 nan 0.000 0.508 242 F N 1.846 121.865 119.950 0.116 0.000 2.202 242 F HA -0.188 4.340 4.527 0.001 0.000 0.301 242 F C 1.967 177.776 175.800 0.016 0.000 1.082 242 F CA 1.052 59.092 58.000 0.067 0.000 1.313 242 F CB -0.131 38.935 39.000 0.111 0.000 1.024 242 F HN -0.117 nan 8.300 nan 0.000 0.495 243 V N 0.509 120.458 119.914 0.059 0.000 2.282 243 V HA -0.357 3.764 4.120 0.002 0.000 0.249 243 V C 2.125 178.147 176.094 -0.120 0.000 1.057 243 V CA 2.387 64.673 62.300 -0.024 0.000 1.032 243 V CB -0.681 31.221 31.823 0.132 0.000 0.645 243 V HN 0.292 nan 8.190 nan 0.000 0.447 244 D N -0.333 120.022 120.400 -0.075 0.000 2.144 244 D HA -0.085 4.556 4.640 0.002 0.000 0.200 244 D C 2.067 178.266 176.300 -0.168 0.000 0.978 244 D CA 1.152 55.097 54.000 -0.091 0.000 0.833 244 D CB -0.169 40.601 40.800 -0.050 0.000 0.961 244 D HN 0.419 nan 8.370 nan 0.000 0.470 245 I N 0.804 121.222 120.570 -0.252 0.000 2.179 245 I HA -0.242 3.929 4.170 0.002 0.000 0.242 245 I C 2.383 178.301 176.117 -0.332 0.000 1.088 245 I CA 0.768 61.858 61.300 -0.349 0.000 1.357 245 I CB -0.188 37.596 38.000 -0.361 0.000 1.051 245 I HN -0.057 nan 8.210 nan 0.000 0.409 246 I N 0.672 120.942 120.570 -0.501 0.000 2.127 246 I HA -0.349 3.822 4.170 0.002 0.000 0.241 246 I C 2.624 178.662 176.117 -0.132 0.000 1.075 246 I CA 1.517 62.590 61.300 -0.379 0.000 1.334 246 I CB -0.508 37.220 38.000 -0.453 0.000 1.040 246 I HN 0.176 nan 8.210 nan 0.000 0.405 247 K N 1.038 121.372 120.400 -0.109 0.000 2.228 247 K HA -0.229 4.093 4.320 0.002 0.000 0.205 247 K C 1.940 178.476 176.600 -0.106 0.000 1.045 247 K CA 1.599 57.855 56.287 -0.052 0.000 0.931 247 K CB -0.093 32.373 32.500 -0.056 0.000 0.727 247 K HN 0.396 nan 8.250 nan 0.000 0.458 248 A N 0.506 123.262 122.820 -0.107 0.000 2.169 248 A HA -0.029 4.293 4.320 0.002 0.000 0.212 248 A C 1.346 178.825 177.584 -0.175 0.000 1.153 248 A CA 1.074 53.066 52.037 -0.076 0.000 0.756 248 A CB -0.332 18.645 19.000 -0.038 0.000 0.813 248 A HN 0.444 nan 8.150 nan 0.000 0.471 249 T N -0.249 114.127 114.554 -0.297 0.000 3.667 249 T HA 0.345 4.697 4.350 0.002 0.000 0.240 249 T C 0.151 174.366 174.700 -0.807 0.000 0.919 249 T CA -0.031 61.554 62.100 -0.858 0.000 0.928 249 T CB -1.069 67.553 68.868 -0.409 0.000 1.151 249 T HN 0.733 nan 8.240 nan 0.000 0.644 250 Q N 0.000 119.444 119.800 -0.594 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.632 55.803 -0.286 0.000 1.022 250 Q CB 0.000 28.418 28.738 -0.534 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481