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 3k2r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEXLFNQD VDAAVXGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.773 176.300 -0.879 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.877 0.000 0.988 1 M CB 0.000 31.667 32.600 -1.555 0.000 1.302 2 N N 1.686 119.921 118.700 -0.774 0.000 3.179 2 N HA 0.429 5.168 4.740 -0.002 0.000 0.250 2 N C -0.191 175.170 175.510 -0.248 0.000 1.507 2 N CA -0.633 52.214 53.050 -0.338 0.000 0.883 2 N CB 0.140 38.597 38.487 -0.051 0.000 1.435 2 N HN 0.554 nan 8.380 nan 0.000 0.532 3 I N -0.258 120.296 120.570 -0.026 0.000 2.264 3 I HA 0.018 4.187 4.170 -0.002 0.000 0.248 3 I C 1.134 177.135 176.117 -0.192 0.000 1.111 3 I CA 1.394 62.625 61.300 -0.116 0.000 1.382 3 I CB -0.538 37.359 38.000 -0.171 0.000 1.060 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 1.020 120.913 119.950 -0.094 0.000 2.102 4 F HA -0.165 4.360 4.527 -0.004 0.000 0.298 4 F C 2.515 178.370 175.800 0.091 0.000 1.105 4 F CA 1.880 59.888 58.000 0.014 0.000 1.239 4 F CB -0.755 38.231 39.000 -0.023 0.000 0.991 4 F HN 0.100 nan 8.300 nan 0.000 0.474 5 E N -0.142 120.122 120.200 0.108 0.000 2.110 5 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 5 E C 2.184 178.715 176.600 -0.115 0.000 0.988 5 E CA 1.254 57.636 56.400 -0.030 0.000 0.804 5 E CB -0.286 29.324 29.700 -0.150 0.000 0.745 5 E HN 0.452 nan 8.360 nan 0.000 0.458 6 M N 0.672 120.124 119.600 -0.247 0.000 2.077 6 M HA -0.163 4.316 4.480 -0.002 0.000 0.261 6 M C 2.130 178.333 176.300 -0.162 0.000 1.070 6 M CA 1.495 56.558 55.300 -0.396 0.000 1.125 6 M CB 0.025 32.320 32.600 -0.507 0.000 1.339 6 M HN 0.115 nan 8.290 nan 0.000 0.409 7 L N -0.197 120.963 121.223 -0.106 0.000 2.141 7 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 7 L C 2.615 179.403 176.870 -0.138 0.000 1.094 7 L CA 0.851 55.620 54.840 -0.119 0.000 0.763 7 L CB -0.585 41.344 42.059 -0.216 0.000 0.908 7 L HN 0.330 nan 8.230 nan 0.000 0.437 8 R N 0.977 121.419 120.500 -0.097 0.000 2.091 8 R HA -0.162 4.177 4.340 -0.002 0.000 0.238 8 R C 1.990 178.238 176.300 -0.088 0.000 1.136 8 R CA 1.738 57.724 56.100 -0.190 0.000 0.959 8 R CB -0.613 29.630 30.300 -0.095 0.000 0.856 8 R HN 0.276 nan 8.270 nan 0.000 0.437 9 I N 0.452 121.017 120.570 -0.009 0.000 2.179 9 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 9 I C 1.524 177.679 176.117 0.064 0.000 1.088 9 I CA 1.677 63.009 61.300 0.054 0.000 1.357 9 I CB -0.335 37.767 38.000 0.171 0.000 1.051 9 I HN 0.199 nan 8.210 nan 0.000 0.409 10 D N 0.345 120.805 120.400 0.100 0.000 2.178 10 D HA -0.128 4.511 4.640 -0.002 0.000 0.202 10 D C 2.034 178.370 176.300 0.060 0.000 0.974 10 D CA 1.066 55.130 54.000 0.106 0.000 0.841 10 D CB -0.060 40.836 40.800 0.159 0.000 0.953 10 D HN 0.347 nan 8.370 nan 0.000 0.478 11 E N -0.030 120.176 120.200 0.010 0.000 2.431 11 E HA 0.225 4.574 4.350 -0.002 0.000 0.200 11 E C 1.348 177.953 176.600 0.008 0.000 0.995 11 E CA 0.388 56.812 56.400 0.040 0.000 0.915 11 E CB 0.787 30.507 29.700 0.034 0.000 0.930 11 E HN 0.182 nan 8.360 nan 0.000 0.496 12 G N 1.681 110.451 108.800 -0.049 0.000 2.750 12 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.228 12 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.228 12 G C -0.879 173.966 174.900 -0.091 0.000 1.367 12 G CA -0.092 44.965 45.100 -0.072 0.000 0.871 12 G HN 0.195 nan 8.290 nan 0.000 0.560 13 L N -0.089 121.079 121.223 -0.092 0.000 2.482 13 L HA 0.840 5.179 4.340 -0.002 0.000 0.269 13 L C -0.177 176.648 176.870 -0.076 0.000 0.967 13 L CA -0.580 54.218 54.840 -0.070 0.000 0.851 13 L CB 1.608 43.626 42.059 -0.068 0.000 1.242 13 L HN 0.810 nan 8.230 nan 0.000 0.404 14 R N 5.359 125.834 120.500 -0.042 0.000 2.575 14 R HA 0.504 4.843 4.340 -0.002 0.000 0.293 14 R C -0.016 176.326 176.300 0.070 0.000 0.983 14 R CA -0.733 55.334 56.100 -0.055 0.000 0.887 14 R CB 1.998 32.127 30.300 -0.286 0.000 1.184 14 R HN 0.695 nan 8.270 nan 0.000 0.445 15 L N 1.465 122.718 121.223 0.050 0.000 2.567 15 L HA 0.198 4.537 4.340 -0.002 0.000 0.225 15 L C 0.123 177.045 176.870 0.086 0.000 1.119 15 L CA 0.747 55.626 54.840 0.065 0.000 0.871 15 L CB -0.040 42.040 42.059 0.035 0.000 1.036 15 L HN 0.351 nan 8.230 nan 0.000 0.459 16 K N 0.578 121.046 120.400 0.113 0.000 2.259 16 K HA 0.479 4.798 4.320 -0.002 0.000 0.249 16 K C -0.343 176.387 176.600 0.217 0.000 0.942 16 K CA -0.927 55.435 56.287 0.125 0.000 0.816 16 K CB 2.614 35.170 32.500 0.093 0.000 1.155 16 K HN -0.113 nan 8.250 nan 0.000 0.428 17 I N 3.410 124.076 120.570 0.160 0.000 2.826 17 I HA -0.151 4.018 4.170 -0.002 0.000 0.295 17 I C -0.183 176.101 176.117 0.278 0.000 1.213 17 I CA 0.585 61.984 61.300 0.165 0.000 1.436 17 I CB -0.437 37.595 38.000 0.053 0.000 1.348 17 I HN 0.577 nan 8.210 nan 0.000 0.570 18 Y N 4.557 124.960 120.300 0.172 0.000 2.677 18 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 18 Y C -1.181 174.824 175.900 0.174 0.000 1.154 18 Y CA -1.674 56.521 58.100 0.159 0.000 1.070 18 Y CB 0.902 39.418 38.460 0.093 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.475 19 K N 2.194 122.688 120.400 0.157 0.000 2.156 19 K HA 0.223 4.541 4.320 -0.002 0.000 0.271 19 K C -0.800 175.836 176.600 0.060 0.000 0.995 19 K CA -0.831 55.428 56.287 -0.047 0.000 0.890 19 K CB 1.057 33.494 32.500 -0.105 0.000 1.073 19 K HN 0.820 nan 8.250 nan 0.000 0.454 20 D N 0.650 121.012 120.400 -0.064 0.000 2.398 20 D HA -0.066 4.573 4.640 -0.002 0.000 0.264 20 D C 0.917 177.233 176.300 0.028 0.000 1.263 20 D CA -0.199 53.842 54.000 0.067 0.000 1.037 20 D CB 0.156 40.980 40.800 0.040 0.000 1.101 20 D HN 0.384 nan 8.370 nan 0.000 0.551 21 T N -1.588 112.992 114.554 0.043 0.000 2.962 21 T HA -0.098 4.251 4.350 -0.002 0.000 0.270 21 T C 1.048 175.696 174.700 -0.087 0.000 1.088 21 T CA 0.941 63.040 62.100 -0.001 0.000 1.127 21 T CB -0.190 68.694 68.868 0.028 0.000 0.883 21 T HN 0.311 nan 8.240 nan 0.000 0.493 22 E N -0.070 120.027 120.200 -0.173 0.000 2.479 22 E HA 0.195 4.544 4.350 -0.002 0.000 0.193 22 E C 1.527 177.761 176.600 -0.609 0.000 1.049 22 E CA 0.564 56.726 56.400 -0.396 0.000 0.870 22 E CB 0.198 29.573 29.700 -0.542 0.000 0.944 22 E HN 0.603 nan 8.360 nan 0.000 0.492 23 G N 1.174 109.736 108.800 -0.396 0.000 2.141 23 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.242 23 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.242 23 G C -0.294 174.393 174.900 -0.354 0.000 0.982 23 G CA -0.063 44.828 45.100 -0.349 0.000 0.662 23 G HN 0.128 nan 8.290 nan 0.000 0.527 24 Y N -0.091 120.092 120.300 -0.195 0.000 2.334 24 Y HA 0.636 5.185 4.550 -0.002 0.000 0.328 24 Y C 0.755 176.500 175.900 -0.259 0.000 1.130 24 Y CA -2.173 55.788 58.100 -0.231 0.000 1.163 24 Y CB 0.444 38.833 38.460 -0.120 0.000 1.207 24 Y HN 0.162 nan 8.280 nan 0.000 0.471 25 Y N 1.432 121.774 120.300 0.069 0.000 2.620 25 Y HA 0.272 4.821 4.550 -0.002 0.000 0.330 25 Y C 0.726 176.546 175.900 -0.135 0.000 1.186 25 Y CA 0.340 58.406 58.100 -0.056 0.000 1.467 25 Y CB 0.216 38.663 38.460 -0.023 0.000 1.262 25 Y HN 0.502 nan 8.280 nan 0.000 0.550 26 T N 4.377 118.844 114.554 -0.145 0.000 2.843 26 T HA 0.703 5.051 4.350 -0.002 0.000 0.302 26 T C -1.276 173.249 174.700 -0.291 0.000 1.232 26 T CA -0.714 61.210 62.100 -0.294 0.000 1.009 26 T CB 2.029 70.573 68.868 -0.540 0.000 1.254 26 T HN 0.535 nan 8.240 nan 0.000 0.504 27 I N -0.422 120.154 120.570 0.009 0.000 3.093 27 I HA 0.577 4.746 4.170 -0.002 0.000 0.308 27 I C 0.509 176.809 176.117 0.305 0.000 1.303 27 I CA 0.343 61.776 61.300 0.222 0.000 0.975 27 I CB 1.667 39.767 38.000 0.167 0.000 1.286 27 I HN 0.934 nan 8.210 nan 0.000 0.459 28 G N 4.308 113.276 108.800 0.280 0.000 2.531 28 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.274 28 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.274 28 G C -0.180 174.817 174.900 0.161 0.000 1.159 28 G CA 0.239 45.447 45.100 0.180 0.000 0.969 28 G HN 0.726 nan 8.290 nan 0.000 0.554 29 I N 2.752 123.382 120.570 0.099 0.000 2.318 29 I HA 0.468 4.637 4.170 -0.002 0.000 0.285 29 I C 1.424 177.658 176.117 0.196 0.000 1.127 29 I CA 0.717 61.986 61.300 -0.052 0.000 1.243 29 I CB 0.183 37.827 38.000 -0.593 0.000 1.498 29 I HN 1.812 nan 8.210 nan 0.000 0.535 30 G N 2.910 111.893 108.800 0.305 0.000 2.249 30 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.273 30 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.273 30 G C 0.190 175.290 174.900 0.333 0.000 1.036 30 G CA 0.065 45.401 45.100 0.393 0.000 0.824 30 G HN 0.770 nan 8.290 nan 0.000 0.504 31 H N -0.316 118.867 119.070 0.189 0.000 3.089 31 H HA 0.478 5.033 4.556 -0.002 0.000 0.262 31 H C 0.757 176.089 175.328 0.006 0.000 1.160 31 H CA -0.774 55.322 56.048 0.080 0.000 1.482 31 H CB 0.260 30.082 29.762 0.101 0.000 1.511 31 H HN 0.344 nan 8.280 nan 0.000 0.483 32 L N 5.691 126.681 121.223 -0.388 0.000 2.513 32 L HA 0.032 4.371 4.340 -0.002 0.000 0.272 32 L C -0.065 176.594 176.870 -0.352 0.000 1.187 32 L CA 0.550 55.219 54.840 -0.284 0.000 0.895 32 L CB 0.208 42.126 42.059 -0.236 0.000 1.147 32 L HN 0.856 nan 8.230 nan 0.000 0.483 33 L N 3.089 124.241 121.223 -0.118 0.000 2.221 33 L HA 0.247 4.586 4.340 -0.002 0.000 0.202 33 L C 0.796 177.640 176.870 -0.044 0.000 1.074 33 L CA 0.737 55.561 54.840 -0.027 0.000 0.795 33 L CB -0.002 42.097 42.059 0.067 0.000 0.960 33 L HN 0.799 nan 8.230 nan 0.000 0.458 34 T N -1.912 112.617 114.554 -0.041 0.000 2.827 34 T HA 0.188 4.536 4.350 -0.002 0.000 0.328 34 T C -0.513 174.086 174.700 -0.167 0.000 1.598 34 T CA -0.646 61.408 62.100 -0.076 0.000 1.043 34 T CB 1.433 70.301 68.868 0.001 0.000 1.447 34 T HN -0.013 nan 8.240 nan 0.000 0.491 35 K N 1.047 121.253 120.400 -0.323 0.000 2.404 35 K HA 0.212 4.531 4.320 -0.002 0.000 0.194 35 K C 0.869 177.366 176.600 -0.172 0.000 1.023 35 K CA -0.109 55.812 56.287 -0.610 0.000 1.094 35 K CB 0.382 32.378 32.500 -0.840 0.000 0.841 35 K HN 0.436 nan 8.250 nan 0.000 0.523 36 S N 2.134 117.808 115.700 -0.044 0.000 2.562 36 S HA 0.080 4.549 4.470 -0.002 0.000 0.281 36 S C -1.808 172.882 174.600 0.149 0.000 1.333 36 S CA -1.326 56.903 58.200 0.048 0.000 1.052 36 S CB 0.671 63.900 63.200 0.047 0.000 0.884 36 S HN -0.019 nan 8.310 nan 0.000 0.506 37 P HA 0.093 nan 4.420 nan 0.000 0.245 37 P C -0.065 177.408 177.300 0.289 0.000 1.212 37 P CA 0.141 63.346 63.100 0.176 0.000 0.774 37 P CB -0.026 31.735 31.700 0.102 0.000 0.999 38 S N 0.528 116.359 115.700 0.219 0.000 2.439 38 S HA 0.171 4.640 4.470 -0.002 0.000 0.282 38 S C 1.068 175.694 174.600 0.043 0.000 1.170 38 S CA -0.697 57.581 58.200 0.130 0.000 1.054 38 S CB -0.048 63.186 63.200 0.056 0.000 0.956 38 S HN -0.117 nan 8.310 nan 0.000 0.490 39 L N 6.206 127.377 121.223 -0.088 0.000 2.083 39 L HA -0.033 4.306 4.340 -0.002 0.000 0.209 39 L C 1.913 178.618 176.870 -0.274 0.000 1.083 39 L CA 1.861 56.416 54.840 -0.475 0.000 0.752 39 L CB -0.824 41.023 42.059 -0.353 0.000 0.899 39 L HN 0.667 nan 8.230 nan 0.000 0.433 40 N N 0.166 118.791 118.700 -0.125 0.000 2.120 40 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 40 N C 1.849 177.317 175.510 -0.071 0.000 1.024 40 N CA 1.535 54.535 53.050 -0.083 0.000 0.852 40 N CB -0.408 38.053 38.487 -0.043 0.000 1.003 40 N HN 0.530 nan 8.380 nan 0.000 0.424 41 A N 1.133 123.922 122.820 -0.051 0.000 1.908 41 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 41 A C 2.397 179.956 177.584 -0.041 0.000 1.181 41 A CA 2.045 54.065 52.037 -0.028 0.000 0.627 41 A CB -0.849 18.153 19.000 0.003 0.000 0.818 41 A HN 0.326 nan 8.150 nan 0.000 0.445 42 A N -0.582 122.187 122.820 -0.086 0.000 1.902 42 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 42 A C 2.178 179.711 177.584 -0.086 0.000 1.181 42 A CA 1.942 53.924 52.037 -0.092 0.000 0.623 42 A CB -0.412 18.438 19.000 -0.251 0.000 0.818 42 A HN 0.379 nan 8.150 nan 0.000 0.443 43 K N 0.012 120.340 120.400 -0.119 0.000 2.097 43 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 43 K C 2.335 178.912 176.600 -0.039 0.000 1.049 43 K CA 1.547 57.788 56.287 -0.076 0.000 0.933 43 K CB -0.345 32.105 32.500 -0.084 0.000 0.717 43 K HN 0.436 nan 8.250 nan 0.000 0.442 44 S N 0.832 116.511 115.700 -0.035 0.000 2.368 44 S HA -0.108 4.361 4.470 -0.002 0.000 0.225 44 S C 1.614 176.210 174.600 -0.006 0.000 1.030 44 S CA 1.075 59.264 58.200 -0.019 0.000 0.999 44 S CB -0.068 63.122 63.200 -0.017 0.000 0.844 44 S HN 0.277 nan 8.310 nan 0.000 0.459 45 E N 0.937 121.136 120.200 -0.002 0.000 2.118 45 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 45 E C 2.044 178.666 176.600 0.036 0.000 0.992 45 E CA 0.829 57.242 56.400 0.020 0.000 0.804 45 E CB -0.644 29.072 29.700 0.027 0.000 0.741 45 E HN 0.470 nan 8.360 nan 0.000 0.458 46 L N 1.842 123.080 121.223 0.026 0.000 2.017 46 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 46 L C 1.510 178.383 176.870 0.005 0.000 1.073 46 L CA 1.916 56.770 54.840 0.024 0.000 0.745 46 L CB -0.559 41.509 42.059 0.015 0.000 0.894 46 L HN -0.086 nan 8.230 nan 0.000 0.432 47 D N -0.290 120.109 120.400 -0.001 0.000 2.123 47 D HA -0.243 4.396 4.640 -0.002 0.000 0.196 47 D C 2.119 178.417 176.300 -0.002 0.000 0.992 47 D CA 1.531 55.528 54.000 -0.004 0.000 0.833 47 D CB -0.114 40.682 40.800 -0.006 0.000 0.954 47 D HN 0.422 nan 8.370 nan 0.000 0.455 48 K N 0.675 121.077 120.400 0.003 0.000 2.057 48 K HA -0.065 4.253 4.320 -0.002 0.000 0.207 48 K C 1.997 178.600 176.600 0.005 0.000 1.049 48 K CA 1.273 57.562 56.287 0.005 0.000 0.931 48 K CB -0.033 32.472 32.500 0.009 0.000 0.714 48 K HN 0.027 nan 8.250 nan 0.000 0.440 49 A N 1.079 123.904 122.820 0.007 0.000 1.930 49 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 49 A C 1.964 179.528 177.584 -0.034 0.000 1.175 49 A CA 1.166 53.196 52.037 -0.011 0.000 0.627 49 A CB -0.301 18.680 19.000 -0.030 0.000 0.815 49 A HN 0.316 nan 8.150 nan 0.000 0.443 50 I N -1.608 118.945 120.570 -0.028 0.000 3.035 50 I HA 0.102 4.271 4.170 -0.002 0.000 0.271 50 I C 1.774 177.883 176.117 -0.013 0.000 1.190 50 I CA 1.398 62.683 61.300 -0.025 0.000 1.472 50 I CB -1.306 36.682 38.000 -0.020 0.000 1.116 50 I HN 0.517 nan 8.210 nan 0.000 0.443 51 G N 2.908 111.703 108.800 -0.008 0.000 2.149 51 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.235 51 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.235 51 G C 0.317 175.215 174.900 -0.004 0.000 1.018 51 G CA 0.433 45.530 45.100 -0.005 0.000 0.728 51 G HN 0.597 nan 8.290 nan 0.000 0.508 52 R N -1.999 118.498 120.500 -0.005 0.000 2.752 52 R HA 0.581 4.920 4.340 -0.002 0.000 0.271 52 R C -1.045 175.253 176.300 -0.004 0.000 1.026 52 R CA -1.116 54.982 56.100 -0.004 0.000 0.901 52 R CB 0.367 30.665 30.300 -0.003 0.000 1.243 52 R HN 0.013 nan 8.270 nan 0.000 0.463 53 N N 1.697 120.394 118.700 -0.004 0.000 2.402 53 N HA 0.060 4.799 4.740 -0.002 0.000 0.259 53 N C -0.832 174.675 175.510 -0.004 0.000 1.167 53 N CA 0.261 53.308 53.050 -0.005 0.000 0.949 53 N CB 0.926 39.410 38.487 -0.005 0.000 1.212 53 N HN 0.656 nan 8.380 nan 0.000 0.493 54 T N 0.146 114.697 114.554 -0.005 0.000 2.862 54 T HA 0.270 4.619 4.350 -0.002 0.000 0.276 54 T C 0.984 175.682 174.700 -0.005 0.000 0.974 54 T CA -0.753 61.345 62.100 -0.003 0.000 0.966 54 T CB 0.725 69.593 68.868 -0.001 0.000 1.072 54 T HN 0.479 nan 8.240 nan 0.000 0.538 55 N N -0.728 117.971 118.700 -0.002 0.000 2.279 55 N HA 0.242 4.981 4.740 -0.002 0.000 0.226 55 N C 1.240 176.748 175.510 -0.003 0.000 1.126 55 N CA 0.077 53.125 53.050 -0.003 0.000 0.846 55 N CB -0.235 38.252 38.487 0.000 0.000 1.050 55 N HN 1.306 nan 8.380 nan 0.000 0.502 56 G N -0.888 107.910 108.800 -0.005 0.000 2.143 56 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.249 56 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.249 56 G C -0.567 174.346 174.900 0.022 0.000 0.981 56 G CA 0.438 45.538 45.100 -0.001 0.000 0.665 56 G HN 0.347 nan 8.290 nan 0.000 0.528 57 V N 1.684 121.611 119.914 0.021 0.000 2.709 57 V HA 0.792 4.911 4.120 -0.002 0.000 0.308 57 V C 0.483 176.592 176.094 0.025 0.000 1.062 57 V CA -0.467 61.851 62.300 0.030 0.000 0.901 57 V CB 1.931 33.769 31.823 0.024 0.000 1.003 57 V HN 0.710 nan 8.190 nan 0.000 0.425 58 I N 0.735 121.324 120.570 0.032 0.000 3.206 58 I HA 0.880 5.049 4.170 -0.002 0.000 0.313 58 I C 0.291 176.423 176.117 0.024 0.000 1.103 58 I CA -0.647 60.667 61.300 0.024 0.000 0.985 58 I CB 2.489 40.504 38.000 0.025 0.000 1.240 58 I HN 0.659 nan 8.210 nan 0.000 0.464 59 T N -1.167 113.398 114.554 0.019 0.000 2.847 59 T HA 0.275 4.623 4.350 -0.002 0.000 0.279 59 T C 0.786 175.499 174.700 0.022 0.000 0.984 59 T CA -0.486 61.624 62.100 0.017 0.000 0.988 59 T CB 1.747 70.623 68.868 0.012 0.000 1.040 59 T HN 0.906 nan 8.240 nan 0.000 0.528 60 K N 0.163 120.574 120.400 0.018 0.000 2.063 60 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 60 K C 1.388 178.006 176.600 0.030 0.000 1.048 60 K CA 1.847 58.147 56.287 0.021 0.000 0.928 60 K CB -0.344 32.163 32.500 0.012 0.000 0.713 60 K HN 0.607 nan 8.250 nan 0.000 0.442 61 D N 0.765 121.180 120.400 0.024 0.000 2.144 61 D HA -0.139 4.500 4.640 -0.002 0.000 0.199 61 D C 1.661 177.982 176.300 0.035 0.000 0.984 61 D CA 1.176 55.192 54.000 0.027 0.000 0.834 61 D CB -0.012 40.797 40.800 0.016 0.000 0.955 61 D HN 0.391 nan 8.370 nan 0.000 0.465 62 E N 0.361 120.577 120.200 0.028 0.000 2.072 62 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 62 E C 2.109 178.731 176.600 0.037 0.000 0.985 62 E CA 0.866 57.280 56.400 0.023 0.000 0.801 62 E CB -0.029 29.678 29.700 0.011 0.000 0.750 62 E HN 0.188 nan 8.360 nan 0.000 0.452 63 A N 1.503 124.352 122.820 0.050 0.000 1.908 63 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 63 A C 1.226 178.892 177.584 0.137 0.000 1.181 63 A CA 1.066 53.148 52.037 0.075 0.000 0.627 63 A CB -0.337 18.699 19.000 0.060 0.000 0.818 63 A HN 0.163 nan 8.150 nan 0.000 0.445 67 F N 2.224 122.270 119.950 0.160 0.000 2.102 67 F HA -0.132 4.394 4.527 -0.002 0.000 0.298 67 F C 1.918 177.890 175.800 0.287 0.000 1.105 67 F CA 2.552 60.710 58.000 0.264 0.000 1.239 67 F CB -0.438 38.705 39.000 0.238 0.000 0.991 67 F HN 0.145 nan 8.300 nan 0.000 0.474 68 N N -0.596 118.220 118.700 0.194 0.000 2.120 68 N HA -0.228 4.511 4.740 -0.002 0.000 0.188 68 N C 1.857 177.423 175.510 0.093 0.000 1.024 68 N CA 1.212 54.351 53.050 0.148 0.000 0.852 68 N CB -0.082 38.490 38.487 0.141 0.000 1.003 68 N HN 0.463 nan 8.380 nan 0.000 0.424 69 Q N 0.016 119.877 119.800 0.102 0.000 2.084 69 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 69 Q C 1.147 177.193 176.000 0.077 0.000 0.978 69 Q CA 1.315 57.164 55.803 0.077 0.000 0.844 69 Q CB 0.058 28.838 28.738 0.070 0.000 0.898 69 Q HN 0.444 nan 8.270 nan 0.000 0.426 70 D N -0.150 120.332 120.400 0.138 0.000 2.144 70 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 70 D C 1.983 178.356 176.300 0.123 0.000 0.978 70 D CA 0.765 54.844 54.000 0.131 0.000 0.833 70 D CB -0.080 40.868 40.800 0.247 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 1.318 121.258 119.914 0.042 0.000 2.295 71 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 71 V C 1.972 178.012 176.094 -0.090 0.000 1.049 71 V CA 1.644 63.861 62.300 -0.138 0.000 1.024 71 V CB -0.391 31.016 31.823 -0.694 0.000 0.648 71 V HN 0.041 nan 8.190 nan 0.000 0.447 72 D N 0.338 120.710 120.400 -0.047 0.000 2.116 72 D HA -0.174 4.464 4.640 -0.002 0.000 0.193 72 D C 2.203 178.487 176.300 -0.027 0.000 0.998 72 D CA 1.790 55.779 54.000 -0.018 0.000 0.836 72 D CB -0.336 40.472 40.800 0.014 0.000 0.951 72 D HN 0.422 nan 8.370 nan 0.000 0.449 73 A N 0.599 123.409 122.820 -0.017 0.000 1.933 73 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 73 A C 2.292 179.846 177.584 -0.050 0.000 1.175 73 A CA 2.278 54.297 52.037 -0.031 0.000 0.628 73 A CB -0.729 18.253 19.000 -0.030 0.000 0.814 73 A HN 0.248 nan 8.150 nan 0.000 0.444 74 A N -0.374 122.424 122.820 -0.036 0.000 1.877 74 A HA 0.186 4.505 4.320 -0.002 0.000 0.216 74 A C 1.470 179.002 177.584 -0.087 0.000 1.186 74 A CA 1.290 53.306 52.037 -0.035 0.000 0.620 74 A CB -1.004 18.028 19.000 0.054 0.000 0.822 74 A HN 0.335 nan 8.150 nan 0.000 0.443 78 I N 1.475 121.956 120.570 -0.147 0.000 2.142 78 I HA -0.087 4.082 4.170 -0.002 0.000 0.240 78 I C 2.613 178.630 176.117 -0.167 0.000 1.078 78 I CA 1.201 62.393 61.300 -0.181 0.000 1.343 78 I CB -0.194 37.606 38.000 -0.333 0.000 1.046 78 I HN 0.095 nan 8.210 nan 0.000 0.405 79 L N 0.029 121.131 121.223 -0.201 0.000 2.201 79 L HA -0.136 4.202 4.340 -0.002 0.000 0.212 79 L C 2.281 179.111 176.870 -0.066 0.000 1.105 79 L CA 0.830 55.591 54.840 -0.131 0.000 0.775 79 L CB -0.490 41.493 42.059 -0.126 0.000 0.913 79 L HN 0.228 nan 8.230 nan 0.000 0.440 80 R N -0.386 120.076 120.500 -0.064 0.000 2.317 80 R HA 0.115 4.454 4.340 -0.002 0.000 0.208 80 R C 0.443 176.725 176.300 -0.031 0.000 0.914 80 R CA 0.037 56.113 56.100 -0.039 0.000 1.060 80 R CB -0.580 29.697 30.300 -0.038 0.000 1.015 80 R HN 0.278 nan 8.270 nan 0.000 0.498 81 N N 0.695 119.374 118.700 -0.035 0.000 2.425 81 N HA 0.142 4.881 4.740 -0.002 0.000 0.268 81 N C 0.422 175.927 175.510 -0.009 0.000 0.991 81 N CA 0.104 53.141 53.050 -0.022 0.000 0.931 81 N CB 1.831 40.302 38.487 -0.027 0.000 1.130 81 N HN -0.037 nan 8.380 nan 0.000 0.493 82 A N 4.407 127.225 122.820 -0.003 0.000 2.070 82 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 82 A C 1.869 179.459 177.584 0.010 0.000 1.159 82 A CA 1.267 53.306 52.037 0.004 0.000 0.656 82 A CB -0.001 19.000 19.000 0.003 0.000 0.800 82 A HN 0.774 nan 8.150 nan 0.000 0.453 83 K N -0.721 119.685 120.400 0.010 0.000 2.166 83 K HA 0.209 4.527 4.320 -0.002 0.000 0.201 83 K C 1.657 178.271 176.600 0.024 0.000 1.052 83 K CA 0.781 57.078 56.287 0.017 0.000 0.969 83 K CB -0.147 32.364 32.500 0.018 0.000 0.761 83 K HN 0.420 nan 8.250 nan 0.000 0.459 84 L N 1.008 122.242 121.223 0.018 0.000 2.162 84 L HA -0.029 4.310 4.340 -0.002 0.000 0.205 84 L C 2.523 179.430 176.870 0.061 0.000 1.086 84 L CA 0.809 55.667 54.840 0.029 0.000 0.778 84 L CB -0.256 41.801 42.059 -0.002 0.000 0.928 84 L HN 0.106 nan 8.230 nan 0.000 0.446 85 K N 0.686 121.109 120.400 0.038 0.000 2.032 85 K HA -0.170 4.149 4.320 -0.002 0.000 0.209 85 K C -0.529 176.139 176.600 0.113 0.000 1.048 85 K CA 1.626 57.952 56.287 0.066 0.000 0.927 85 K CB -0.755 31.763 32.500 0.030 0.000 0.712 85 K HN 0.139 nan 8.250 nan 0.000 0.441 86 P HA -0.138 nan 4.420 nan 0.000 0.216 86 P C 1.394 178.745 177.300 0.085 0.000 1.150 86 P CA 1.024 64.166 63.100 0.069 0.000 0.837 86 P CB 0.030 31.755 31.700 0.042 0.000 0.786 87 V N -1.347 118.624 119.914 0.095 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 87 V C 2.376 178.559 176.094 0.149 0.000 1.045 87 V CA 1.650 64.011 62.300 0.101 0.000 1.024 87 V CB -1.493 30.380 31.823 0.083 0.000 0.651 87 V HN 0.007 nan 8.190 nan 0.000 0.449 88 Y N 1.504 121.835 120.300 0.052 0.000 2.081 88 Y HA -0.324 4.225 4.550 -0.002 0.000 0.280 88 Y C 2.470 178.402 175.900 0.053 0.000 1.163 88 Y CA 2.257 60.391 58.100 0.057 0.000 1.135 88 Y CB -0.294 38.189 38.460 0.038 0.000 0.970 88 Y HN 0.305 nan 8.280 nan 0.000 0.498 89 D N -0.738 119.771 120.400 0.182 0.000 2.149 89 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 89 D C 2.377 178.687 176.300 0.017 0.000 0.990 89 D CA 1.714 55.767 54.000 0.088 0.000 0.839 89 D CB -0.521 40.340 40.800 0.101 0.000 0.948 89 D HN 0.483 nan 8.370 nan 0.000 0.460 90 S N -0.652 115.070 115.700 0.037 0.000 2.522 90 S HA 0.008 4.477 4.470 -0.002 0.000 0.227 90 S C 0.969 175.600 174.600 0.052 0.000 0.986 90 S CA -0.104 58.121 58.200 0.042 0.000 0.929 90 S CB -0.151 63.080 63.200 0.053 0.000 0.769 90 S HN 0.096 nan 8.310 nan 0.000 0.529 91 L N 2.955 124.182 121.223 0.006 0.000 2.379 91 L HA 0.395 4.734 4.340 -0.002 0.000 0.269 91 L C 0.479 177.302 176.870 -0.079 0.000 1.084 91 L CA -1.002 53.844 54.840 0.011 0.000 0.802 91 L CB 0.619 42.673 42.059 -0.009 0.000 1.175 91 L HN 0.363 nan 8.230 nan 0.000 0.448 92 D N 1.278 121.638 120.400 -0.066 0.000 2.371 92 D HA 0.058 4.697 4.640 -0.002 0.000 0.242 92 D C 0.773 176.971 176.300 -0.171 0.000 1.218 92 D CA -0.131 53.804 54.000 -0.109 0.000 0.945 92 D CB 1.439 42.170 40.800 -0.115 0.000 1.137 92 D HN 0.579 nan 8.370 nan 0.000 0.464 93 A N 0.936 123.671 122.820 -0.142 0.000 1.933 93 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 93 A C 2.366 179.848 177.584 -0.171 0.000 1.175 93 A CA 1.422 53.385 52.037 -0.123 0.000 0.628 93 A CB -0.829 18.152 19.000 -0.032 0.000 0.814 93 A HN 0.450 nan 8.150 nan 0.000 0.444 94 V N -0.015 119.719 119.914 -0.300 0.000 2.307 94 V HA -0.252 3.866 4.120 -0.002 0.000 0.245 94 V C 2.593 178.352 176.094 -0.559 0.000 1.045 94 V CA 2.207 64.133 62.300 -0.624 0.000 1.024 94 V CB -0.809 30.465 31.823 -0.914 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.352 119.895 120.500 -0.421 0.000 2.115 95 R HA -0.067 4.272 4.340 -0.002 0.000 0.230 95 R C 2.510 178.696 176.300 -0.191 0.000 1.111 95 R CA 0.978 56.878 56.100 -0.334 0.000 0.976 95 R CB -0.320 29.875 30.300 -0.176 0.000 0.870 95 R HN 0.473 nan 8.270 nan 0.000 0.445 96 R N 0.534 120.919 120.500 -0.191 0.000 2.091 96 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 96 R C 2.352 178.650 176.300 -0.004 0.000 1.136 96 R CA 1.555 57.556 56.100 -0.165 0.000 0.959 96 R CB -0.390 29.659 30.300 -0.418 0.000 0.856 96 R HN 0.206 nan 8.270 nan 0.000 0.437 97 A N 1.118 123.894 122.820 -0.074 0.000 1.902 97 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 97 A C 2.366 179.886 177.584 -0.107 0.000 1.181 97 A CA 1.738 53.763 52.037 -0.020 0.000 0.623 97 A CB -0.674 18.400 19.000 0.122 0.000 0.818 97 A HN 0.423 nan 8.150 nan 0.000 0.443 98 A N -0.666 121.964 122.820 -0.317 0.000 1.908 98 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 98 A C 2.143 179.584 177.584 -0.239 0.000 1.181 98 A CA 1.792 53.518 52.037 -0.519 0.000 0.627 98 A CB -0.580 17.563 19.000 -1.429 0.000 0.818 98 A HN 0.620 nan 8.150 nan 0.000 0.445 99 L N -0.143 121.084 121.223 0.008 0.000 2.056 99 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 99 L C 2.242 179.181 176.870 0.114 0.000 1.078 99 L CA 1.550 56.538 54.840 0.246 0.000 0.749 99 L CB -0.386 41.892 42.059 0.364 0.000 0.901 99 L HN 0.437 nan 8.230 nan 0.000 0.433 100 I N -0.234 120.402 120.570 0.109 0.000 2.208 100 I HA -0.341 3.828 4.170 -0.002 0.000 0.245 100 I C 2.393 178.546 176.117 0.060 0.000 1.097 100 I CA 1.486 62.824 61.300 0.064 0.000 1.363 100 I CB -0.626 37.399 38.000 0.042 0.000 1.051 100 I HN 0.453 nan 8.210 nan 0.000 0.413 101 N N 1.315 120.031 118.700 0.027 0.000 2.069 101 N HA -0.199 4.540 4.740 -0.002 0.000 0.191 101 N C 1.965 177.534 175.510 0.098 0.000 1.031 101 N CA 1.791 54.870 53.050 0.048 0.000 0.852 101 N CB -0.110 38.397 38.487 0.033 0.000 1.018 101 N HN 0.289 nan 8.380 nan 0.000 0.423 102 M N 0.018 119.624 119.600 0.010 0.000 2.108 102 M HA -0.140 4.339 4.480 -0.002 0.000 0.261 102 M C 2.226 178.454 176.300 -0.121 0.000 1.066 102 M CA 1.162 56.362 55.300 -0.166 0.000 1.107 102 M CB -0.211 32.173 32.600 -0.361 0.000 1.356 102 M HN -0.042 nan 8.290 nan 0.000 0.406 103 V N -0.259 119.627 119.914 -0.048 0.000 2.427 103 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 103 V C 2.096 178.213 176.094 0.038 0.000 1.051 103 V CA 1.677 63.957 62.300 -0.034 0.000 1.048 103 V CB -0.778 31.026 31.823 -0.031 0.000 0.666 103 V HN 0.352 nan 8.190 nan 0.000 0.456 104 F N 0.727 120.655 119.950 -0.038 0.000 2.126 104 F HA -0.249 4.279 4.527 0.001 0.000 0.299 104 F C 2.553 178.367 175.800 0.022 0.000 1.096 104 F CA 2.407 60.409 58.000 0.003 0.000 1.255 104 F CB -0.142 38.880 39.000 0.037 0.000 0.997 104 F HN 0.141 nan 8.300 nan 0.000 0.479 105 Q N -0.581 119.394 119.800 0.292 0.000 2.096 105 Q HA -0.092 4.247 4.340 -0.002 0.000 0.197 105 Q C 1.694 177.751 176.000 0.095 0.000 0.964 105 Q CA 1.484 57.425 55.803 0.230 0.000 0.838 105 Q CB 0.076 28.975 28.738 0.268 0.000 0.906 105 Q HN 0.476 nan 8.270 nan 0.000 0.444 106 M N -0.936 118.671 119.600 0.011 0.000 2.292 106 M HA 0.299 4.778 4.480 -0.002 0.000 0.286 106 M C 0.370 176.653 176.300 -0.028 0.000 1.002 106 M CA 0.405 55.701 55.300 -0.006 0.000 1.029 106 M CB 1.910 34.469 32.600 -0.068 0.000 1.537 106 M HN 0.229 nan 8.290 nan 0.000 0.543 107 G N 1.764 110.532 108.800 -0.054 0.000 2.712 107 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.686 107 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.686 107 G C 0.066 174.931 174.900 -0.059 0.000 1.321 107 G CA -0.014 45.049 45.100 -0.062 0.000 0.813 107 G HN 0.473 nan 8.290 nan 0.000 0.599 108 E N -0.505 119.661 120.200 -0.056 0.000 2.051 108 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 108 E C 2.416 178.998 176.600 -0.029 0.000 0.991 108 E CA 2.150 58.520 56.400 -0.049 0.000 0.799 108 E CB -0.270 29.401 29.700 -0.048 0.000 0.748 108 E HN 0.609 nan 8.360 nan 0.000 0.449 109 T N 0.035 114.578 114.554 -0.017 0.000 2.746 109 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 109 T C 1.700 176.419 174.700 0.032 0.000 1.039 109 T CA 1.249 63.351 62.100 0.004 0.000 1.142 109 T CB -0.637 68.233 68.868 0.003 0.000 0.866 109 T HN 0.435 nan 8.240 nan 0.000 0.444 110 G N 1.094 109.915 108.800 0.035 0.000 2.433 110 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 110 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 110 G C 1.699 176.683 174.900 0.139 0.000 1.186 110 G CA 0.970 46.126 45.100 0.094 0.000 0.779 110 G HN 0.442 nan 8.290 nan 0.000 0.543 111 V N 1.596 121.491 119.914 -0.032 0.000 2.427 111 V HA -0.076 4.043 4.120 -0.002 0.000 0.248 111 V C 3.278 179.376 176.094 0.006 0.000 1.051 111 V CA 1.778 63.968 62.300 -0.185 0.000 1.048 111 V CB -0.795 30.858 31.823 -0.283 0.000 0.666 111 V HN 0.464 nan 8.190 nan 0.000 0.456 112 A N 0.658 123.496 122.820 0.030 0.000 2.125 112 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 112 A C 2.277 179.922 177.584 0.101 0.000 1.156 112 A CA 1.559 53.626 52.037 0.050 0.000 0.671 112 A CB -0.855 18.159 19.000 0.023 0.000 0.794 112 A HN 0.550 nan 8.150 nan 0.000 0.459 113 G N -1.772 107.124 108.800 0.160 0.000 2.650 113 G HA2 0.058 4.017 3.960 -0.002 0.000 0.214 113 G HA3 0.058 4.017 3.960 -0.002 0.000 0.214 113 G C 0.428 175.425 174.900 0.161 0.000 1.136 113 G CA 0.006 45.192 45.100 0.143 0.000 0.789 113 G HN 0.375 nan 8.290 nan 0.000 0.536 114 F N 2.455 122.391 119.950 -0.023 0.000 2.727 114 F HA 0.194 4.720 4.527 -0.002 0.000 0.349 114 F C 2.051 177.836 175.800 -0.025 0.000 1.172 114 F CA -0.310 57.677 58.000 -0.022 0.000 1.355 114 F CB -0.705 38.269 39.000 -0.043 0.000 1.546 114 F HN -0.061 nan 8.300 nan 0.000 0.596 115 T N -0.666 113.942 114.554 0.089 0.000 2.665 115 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 115 T C 2.017 176.737 174.700 0.033 0.000 1.035 115 T CA 1.747 63.876 62.100 0.049 0.000 1.151 115 T CB -0.062 68.817 68.868 0.019 0.000 0.862 115 T HN 0.344 nan 8.240 nan 0.000 0.438 116 N N 0.875 119.586 118.700 0.019 0.000 2.216 116 N HA 0.012 4.751 4.740 -0.002 0.000 0.183 116 N C 2.189 177.709 175.510 0.016 0.000 1.017 116 N CA 0.873 53.926 53.050 0.005 0.000 0.861 116 N CB -0.384 38.097 38.487 -0.011 0.000 0.986 116 N HN 0.320 nan 8.380 nan 0.000 0.428 117 S N 1.574 117.309 115.700 0.058 0.000 2.368 117 S HA 0.022 4.491 4.470 -0.002 0.000 0.224 117 S C 2.187 176.787 174.600 -0.001 0.000 1.029 117 S CA 0.612 58.848 58.200 0.060 0.000 0.988 117 S CB -0.325 62.986 63.200 0.185 0.000 0.838 117 S HN 0.228 nan 8.310 nan 0.000 0.462 118 L N 1.199 122.434 121.223 0.021 0.000 2.042 118 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 118 L C 2.812 179.668 176.870 -0.022 0.000 1.076 118 L CA 1.426 56.259 54.840 -0.011 0.000 0.749 118 L CB -0.483 41.588 42.059 0.020 0.000 0.893 118 L HN 0.276 nan 8.230 nan 0.000 0.432 119 R N 0.344 120.834 120.500 -0.018 0.000 2.073 119 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 119 R C 2.344 178.604 176.300 -0.066 0.000 1.134 119 R CA 1.640 57.720 56.100 -0.034 0.000 0.952 119 R CB -0.175 30.109 30.300 -0.027 0.000 0.850 119 R HN 0.287 nan 8.270 nan 0.000 0.433 120 M N 0.493 120.053 119.600 -0.067 0.000 2.159 120 M HA -0.174 4.304 4.480 -0.002 0.000 0.263 120 M C 2.259 178.461 176.300 -0.163 0.000 1.063 120 M CA 1.508 56.745 55.300 -0.105 0.000 1.110 120 M CB -0.200 32.360 32.600 -0.067 0.000 1.374 120 M HN 0.208 nan 8.290 nan 0.000 0.411 121 L N -0.381 120.778 121.223 -0.107 0.000 2.046 121 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 121 L C 2.625 179.430 176.870 -0.108 0.000 1.077 121 L CA 1.446 56.252 54.840 -0.057 0.000 0.747 121 L CB -0.652 41.389 42.059 -0.031 0.000 0.896 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.162 119.591 119.800 -0.077 0.000 2.167 122 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 122 Q C 2.097 178.014 176.000 -0.138 0.000 0.970 122 Q CA 1.254 57.019 55.803 -0.063 0.000 0.855 122 Q CB 0.122 28.843 28.738 -0.029 0.000 0.911 122 Q HN 0.523 nan 8.270 nan 0.000 0.438 123 Q N 0.014 119.699 119.800 -0.191 0.000 2.488 123 Q HA -0.043 4.296 4.340 -0.002 0.000 0.211 123 Q C -0.309 175.454 176.000 -0.396 0.000 0.967 123 Q CA 0.466 56.133 55.803 -0.227 0.000 0.926 123 Q CB 0.303 28.930 28.738 -0.185 0.000 0.992 123 Q HN 0.205 nan 8.270 nan 0.000 0.506 124 K N 0.325 120.317 120.400 -0.681 0.000 3.117 124 K HA -0.200 4.119 4.320 -0.002 0.000 0.269 124 K C -0.781 175.023 176.600 -1.327 0.000 1.098 124 K CA 0.514 55.936 56.287 -1.441 0.000 0.785 124 K CB -1.305 30.699 32.500 -0.826 0.000 1.242 124 K HN 0.268 nan 8.250 nan 0.000 0.491 125 R N 0.280 120.302 120.500 -0.798 0.000 2.825 125 R HA 0.093 4.432 4.340 -0.002 0.000 0.261 125 R C 0.608 176.757 176.300 -0.250 0.000 1.341 125 R CA -0.265 55.575 56.100 -0.432 0.000 1.353 125 R CB -0.116 30.046 30.300 -0.230 0.000 1.191 125 R HN 0.296 nan 8.270 nan 0.000 0.590 126 W N 0.662 121.968 121.300 0.009 0.000 2.409 126 W HA -0.091 4.569 4.660 0.001 0.000 0.299 126 W C 1.236 177.774 176.519 0.032 0.000 1.203 126 W CA 0.200 57.561 57.345 0.026 0.000 1.298 126 W CB 0.098 29.582 29.460 0.041 0.000 1.127 126 W HN 0.392 nan 8.180 nan 0.000 0.528 127 D N 0.411 120.950 120.400 0.232 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 127 D C 1.787 178.143 176.300 0.094 0.000 0.982 127 D CA 1.411 55.497 54.000 0.144 0.000 0.828 127 D CB -0.396 40.463 40.800 0.098 0.000 0.967 127 D HN 0.247 nan 8.370 nan 0.000 0.464 128 E N 0.377 120.611 120.200 0.056 0.000 2.077 128 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 128 E C 2.095 178.718 176.600 0.038 0.000 0.989 128 E CA 0.960 57.375 56.400 0.024 0.000 0.800 128 E CB -0.073 29.619 29.700 -0.013 0.000 0.746 128 E HN 0.206 nan 8.360 nan 0.000 0.452 129 A N 1.574 124.428 122.820 0.056 0.000 1.902 129 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 129 A C 2.404 180.053 177.584 0.107 0.000 1.181 129 A CA 1.729 53.805 52.037 0.065 0.000 0.623 129 A CB -0.676 18.369 19.000 0.074 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.579 122.330 122.820 0.148 0.000 1.877 130 A HA -0.031 4.288 4.320 -0.002 0.000 0.216 130 A C 2.236 179.875 177.584 0.091 0.000 1.186 130 A CA 1.849 53.981 52.037 0.159 0.000 0.620 130 A CB -0.995 18.103 19.000 0.164 0.000 0.822 130 A HN 0.408 nan 8.150 nan 0.000 0.443 131 V N 1.157 121.102 119.914 0.052 0.000 2.343 131 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 131 V C 2.503 178.598 176.094 0.002 0.000 1.051 131 V CA 2.182 64.484 62.300 0.003 0.000 1.036 131 V CB -0.919 30.904 31.823 0.001 0.000 0.654 131 V HN 0.755 nan 8.190 nan 0.000 0.451 132 N N 0.095 118.816 118.700 0.035 0.000 2.188 132 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 132 N C 1.895 177.465 175.510 0.102 0.000 1.018 132 N CA 1.233 54.308 53.050 0.042 0.000 0.858 132 N CB -0.028 38.482 38.487 0.038 0.000 0.989 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.825 122.158 121.223 0.182 0.000 2.131 133 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 133 L C 2.457 179.543 176.870 0.359 0.000 1.092 133 L CA 1.125 56.194 54.840 0.382 0.000 0.759 133 L CB -0.324 42.011 42.059 0.460 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.528 122.335 122.820 0.070 0.000 2.119 134 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 134 A C 1.303 178.773 177.584 -0.190 0.000 1.153 134 A CA 0.629 52.491 52.037 -0.292 0.000 0.692 134 A CB -0.227 18.344 19.000 -0.715 0.000 0.799 134 A HN 0.250 nan 8.150 nan 0.000 0.458 135 K N 1.819 122.196 120.400 -0.038 0.000 2.502 135 K HA 0.237 4.556 4.320 -0.002 0.000 0.244 135 K C -0.599 176.023 176.600 0.037 0.000 1.249 135 K CA 0.221 56.498 56.287 -0.017 0.000 1.193 135 K CB -0.141 32.342 32.500 -0.030 0.000 1.674 135 K HN 0.486 nan 8.250 nan 0.000 0.302 136 S N -1.165 114.609 115.700 0.123 0.000 2.550 136 S HA 0.275 4.744 4.470 -0.002 0.000 0.270 136 S C 0.522 175.261 174.600 0.232 0.000 1.145 136 S CA -1.170 57.136 58.200 0.177 0.000 0.852 136 S CB 1.984 65.418 63.200 0.391 0.000 1.119 136 S HN 0.475 nan 8.310 nan 0.000 0.465 137 R N 0.074 120.690 120.500 0.195 0.000 2.091 137 R HA -0.144 4.195 4.340 -0.002 0.000 0.238 137 R C 1.825 178.301 176.300 0.294 0.000 1.136 137 R CA 2.216 58.435 56.100 0.198 0.000 0.959 137 R CB -0.472 29.924 30.300 0.160 0.000 0.856 137 R HN 0.806 nan 8.270 nan 0.000 0.437 138 W N 0.654 122.082 121.300 0.213 0.000 2.301 138 W HA -0.324 4.335 4.660 -0.002 0.000 0.325 138 W C 1.915 178.555 176.519 0.201 0.000 1.250 138 W CA 2.009 59.495 57.345 0.235 0.000 1.261 138 W CB -1.130 28.549 29.460 0.365 0.000 1.157 138 W HN 0.206 nan 8.180 nan 0.000 0.473 139 Y N 1.680 121.938 120.300 -0.070 0.000 2.181 139 Y HA -0.279 4.270 4.550 -0.002 0.000 0.288 139 Y C 2.493 178.291 175.900 -0.169 0.000 1.146 139 Y CA 2.640 60.539 58.100 -0.335 0.000 1.164 139 Y CB -0.933 37.431 38.460 -0.161 0.000 0.982 139 Y HN -0.026 nan 8.280 nan 0.000 0.515 140 N N -0.207 118.570 118.700 0.130 0.000 2.166 140 N HA -0.174 4.565 4.740 -0.002 0.000 0.186 140 N C 1.545 177.025 175.510 -0.050 0.000 1.019 140 N CA 1.441 54.529 53.050 0.063 0.000 0.856 140 N CB -0.129 38.426 38.487 0.114 0.000 0.993 140 N HN 0.525 nan 8.380 nan 0.000 0.426 141 Q N -0.329 119.452 119.800 -0.032 0.000 2.250 141 Q HA 0.028 4.367 4.340 -0.002 0.000 0.200 141 Q C 0.647 176.594 176.000 -0.089 0.000 0.941 141 Q CA 0.814 56.599 55.803 -0.031 0.000 0.872 141 Q CB 0.108 28.869 28.738 0.037 0.000 0.965 141 Q HN 0.404 nan 8.270 nan 0.000 0.480 142 T N -1.818 112.630 114.554 -0.177 0.000 3.410 142 T HA 0.297 4.646 4.350 -0.002 0.000 0.328 142 T C -2.308 172.124 174.700 -0.447 0.000 1.567 142 T CA -1.550 60.416 62.100 -0.223 0.000 1.626 142 T CB 1.397 70.206 68.868 -0.097 0.000 0.939 142 T HN -0.105 nan 8.240 nan 0.000 0.656 143 P HA -0.027 nan 4.420 nan 0.000 0.217 143 P C 1.107 178.061 177.300 -0.577 0.000 1.151 143 P CA 0.872 63.455 63.100 -0.863 0.000 0.828 143 P CB 0.258 31.532 31.700 -0.710 0.000 0.788 144 N N -0.107 118.395 118.700 -0.329 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 144 N C 2.004 177.398 175.510 -0.193 0.000 1.023 144 N CA 0.865 53.784 53.050 -0.218 0.000 0.852 144 N CB -0.808 37.591 38.487 -0.147 0.000 0.998 144 N HN 0.089 nan 8.380 nan 0.000 0.424 145 R N 0.808 121.204 120.500 -0.174 0.000 2.075 145 R HA 0.043 4.382 4.340 -0.002 0.000 0.232 145 R C 1.807 178.048 176.300 -0.097 0.000 1.126 145 R CA 1.228 57.283 56.100 -0.076 0.000 0.963 145 R CB -0.262 30.047 30.300 0.015 0.000 0.858 145 R HN 0.188 nan 8.270 nan 0.000 0.435 146 A N 1.414 124.014 122.820 -0.367 0.000 1.902 146 A HA -0.164 4.154 4.320 -0.002 0.000 0.217 146 A C 2.058 179.521 177.584 -0.203 0.000 1.181 146 A CA 1.492 53.144 52.037 -0.641 0.000 0.623 146 A CB -0.306 17.862 19.000 -1.387 0.000 0.818 146 A HN 0.323 nan 8.150 nan 0.000 0.443 147 K N -0.579 119.728 120.400 -0.154 0.000 2.063 147 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 147 K C 2.312 178.923 176.600 0.017 0.000 1.048 147 K CA 1.578 57.876 56.287 0.019 0.000 0.928 147 K CB -0.192 32.300 32.500 -0.013 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.327 120.800 120.500 -0.045 0.000 2.075 148 R HA -0.080 4.259 4.340 -0.002 0.000 0.232 148 R C 2.331 178.706 176.300 0.125 0.000 1.126 148 R CA 1.180 57.230 56.100 -0.085 0.000 0.963 148 R CB -0.374 29.709 30.300 -0.362 0.000 0.858 148 R HN 0.014 nan 8.270 nan 0.000 0.435 149 V N 1.407 121.454 119.914 0.223 0.000 2.358 149 V HA -0.221 3.897 4.120 -0.002 0.000 0.246 149 V C 2.264 178.510 176.094 0.253 0.000 1.047 149 V CA 1.651 64.118 62.300 0.278 0.000 1.035 149 V CB -0.362 31.751 31.823 0.483 0.000 0.658 149 V HN 0.260 nan 8.190 nan 0.000 0.452 150 I N -0.028 120.756 120.570 0.356 0.000 2.226 150 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 150 I C 2.550 178.816 176.117 0.247 0.000 1.100 150 I CA 1.802 63.341 61.300 0.400 0.000 1.374 150 I CB -0.630 37.572 38.000 0.336 0.000 1.057 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N 0.104 114.745 114.554 0.145 0.000 2.759 151 T HA -0.177 4.172 4.350 -0.002 0.000 0.269 151 T C 1.874 176.589 174.700 0.025 0.000 1.042 151 T CA 2.028 64.175 62.100 0.078 0.000 1.140 151 T CB -0.328 68.566 68.868 0.044 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.575 116.131 114.554 0.003 0.000 2.737 152 T HA -0.024 4.325 4.350 -0.002 0.000 0.265 152 T C 1.566 176.114 174.700 -0.253 0.000 1.038 152 T CA 0.968 62.970 62.100 -0.162 0.000 1.144 152 T CB -0.472 68.278 68.868 -0.197 0.000 0.866 152 T HN 0.269 nan 8.240 nan 0.000 0.434 153 F N 1.379 121.277 119.950 -0.087 0.000 2.134 153 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 153 F C 2.572 178.236 175.800 -0.227 0.000 1.097 153 F CA 0.687 58.600 58.000 -0.146 0.000 1.264 153 F CB -0.468 38.567 39.000 0.057 0.000 1.001 153 F HN -0.004 nan 8.300 nan 0.000 0.479 154 R N 0.017 120.587 120.500 0.118 0.000 2.066 154 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 154 R C 2.139 178.376 176.300 -0.106 0.000 1.131 154 R CA 2.124 58.278 56.100 0.090 0.000 0.955 154 R CB -0.413 29.962 30.300 0.124 0.000 0.851 154 R HN 0.415 nan 8.270 nan 0.000 0.432 155 T N -4.391 110.067 114.554 -0.159 0.000 3.040 155 T HA 0.197 4.546 4.350 -0.002 0.000 0.252 155 T C 1.330 175.846 174.700 -0.307 0.000 1.064 155 T CA 0.552 62.544 62.100 -0.181 0.000 1.110 155 T CB 0.542 69.350 68.868 -0.099 0.000 0.921 155 T HN 0.411 nan 8.240 nan 0.000 0.480 156 G N 1.819 110.368 108.800 -0.418 0.000 2.153 156 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.252 156 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.252 156 G C 0.254 174.902 174.900 -0.419 0.000 0.994 156 G CA 0.850 45.669 45.100 -0.469 0.000 0.698 156 G HN 1.240 nan 8.290 nan 0.000 0.521 157 T N -4.448 109.893 114.554 -0.356 0.000 2.910 157 T HA 0.591 4.940 4.350 -0.002 0.000 0.287 157 T C 0.441 174.954 174.700 -0.312 0.000 1.050 157 T CA -0.498 61.422 62.100 -0.301 0.000 1.011 157 T CB 1.375 70.182 68.868 -0.102 0.000 1.195 157 T HN 0.306 nan 8.240 nan 0.000 0.540 158 W N 0.171 121.472 121.300 0.002 0.000 3.325 158 W HA 0.259 4.916 4.660 -0.004 0.000 0.370 158 W C 0.851 177.432 176.519 0.104 0.000 1.169 158 W CA -0.628 56.754 57.345 0.062 0.000 1.874 158 W CB 0.087 29.565 29.460 0.030 0.000 1.076 158 W HN 0.723 nan 8.180 nan 0.000 0.684 159 D N 0.834 121.362 120.400 0.213 0.000 2.190 159 D HA -0.197 4.442 4.640 -0.002 0.000 0.200 159 D C 2.200 178.568 176.300 0.113 0.000 0.992 159 D CA 1.553 55.635 54.000 0.137 0.000 0.854 159 D CB -0.346 40.492 40.800 0.063 0.000 0.936 159 D HN 0.195 nan 8.370 nan 0.000 0.462 160 A N -0.876 122.014 122.820 0.117 0.000 2.168 160 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 160 A C 1.154 178.594 177.584 -0.240 0.000 1.152 160 A CA 0.657 52.652 52.037 -0.070 0.000 0.716 160 A CB -0.378 18.541 19.000 -0.137 0.000 0.794 160 A HN 0.269 nan 8.150 nan 0.000 0.465 161 Y N -0.485 119.880 120.300 0.108 0.000 2.445 161 Y HA 0.261 4.810 4.550 -0.003 0.000 0.247 161 Y C 1.024 176.944 175.900 0.033 0.000 1.129 161 Y CA -0.160 57.983 58.100 0.072 0.000 1.251 161 Y CB 0.435 38.953 38.460 0.097 0.000 1.176 161 Y HN 0.075 nan 8.280 nan 0.000 0.522 162 K N 0.000 120.493 120.400 0.156 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.341 56.287 0.090 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543