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 137l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKFELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.750 176.300 -0.917 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.844 0.000 0.988 1 M CB 0.000 31.761 32.600 -1.399 0.000 1.302 2 N N 1.870 120.099 118.700 -0.786 0.000 3.039 2 N HA 0.473 5.219 4.740 0.011 0.000 0.257 2 N C -0.118 175.194 175.510 -0.330 0.000 1.497 2 N CA -0.756 52.045 53.050 -0.416 0.000 0.861 2 N CB 0.399 38.829 38.487 -0.095 0.000 1.479 2 N HN 0.616 nan 8.380 nan 0.000 0.547 3 I N -0.358 120.151 120.570 -0.102 0.000 2.264 3 I HA -0.040 4.136 4.170 0.011 0.000 0.248 3 I C 1.056 176.991 176.117 -0.303 0.000 1.111 3 I CA 1.456 62.644 61.300 -0.187 0.000 1.382 3 I CB -0.453 37.412 38.000 -0.225 0.000 1.060 3 I HN 0.602 nan 8.210 nan 0.000 0.418 4 F N 1.127 120.974 119.950 -0.171 0.000 2.075 4 F HA -0.177 4.355 4.527 0.009 0.000 0.297 4 F C 2.509 178.342 175.800 0.056 0.000 1.113 4 F CA 2.012 59.958 58.000 -0.090 0.000 1.218 4 F CB -0.813 38.126 39.000 -0.102 0.000 0.984 4 F HN 0.112 nan 8.300 nan 0.000 0.472 5 E N -0.165 120.087 120.200 0.087 0.000 2.110 5 E HA -0.267 4.089 4.350 0.011 0.000 0.193 5 E C 2.213 178.732 176.600 -0.135 0.000 0.988 5 E CA 1.320 57.695 56.400 -0.042 0.000 0.804 5 E CB -0.359 29.246 29.700 -0.158 0.000 0.745 5 E HN 0.446 nan 8.360 nan 0.000 0.458 6 M N 0.794 120.225 119.600 -0.282 0.000 2.065 6 M HA -0.203 4.283 4.480 0.011 0.000 0.259 6 M C 2.245 178.433 176.300 -0.187 0.000 1.071 6 M CA 1.580 56.620 55.300 -0.433 0.000 1.109 6 M CB -0.072 32.260 32.600 -0.446 0.000 1.313 6 M HN 0.122 nan 8.290 nan 0.000 0.408 7 L N -0.464 120.703 121.223 -0.095 0.000 2.131 7 L HA -0.222 4.124 4.340 0.011 0.000 0.210 7 L C 2.531 179.359 176.870 -0.070 0.000 1.092 7 L CA 1.195 56.000 54.840 -0.059 0.000 0.759 7 L CB -0.547 41.432 42.059 -0.134 0.000 0.903 7 L HN 0.320 nan 8.230 nan 0.000 0.435 8 R N -0.093 120.377 120.500 -0.050 0.000 2.092 8 R HA -0.120 4.226 4.340 0.011 0.000 0.231 8 R C 2.266 178.532 176.300 -0.058 0.000 1.119 8 R CA 1.261 57.268 56.100 -0.156 0.000 0.970 8 R CB -0.421 29.813 30.300 -0.110 0.000 0.864 8 R HN 0.325 nan 8.270 nan 0.000 0.440 9 I N 1.153 121.729 120.570 0.009 0.000 2.127 9 I HA -0.296 3.880 4.170 0.011 0.000 0.241 9 I C 1.653 177.826 176.117 0.094 0.000 1.075 9 I CA 1.445 62.794 61.300 0.082 0.000 1.334 9 I CB -0.276 37.847 38.000 0.204 0.000 1.040 9 I HN 0.101 nan 8.210 nan 0.000 0.405 10 D N 0.174 120.651 120.400 0.129 0.000 2.149 10 D HA -0.122 4.525 4.640 0.011 0.000 0.201 10 D C 2.189 178.542 176.300 0.088 0.000 0.972 10 D CA 1.003 55.083 54.000 0.133 0.000 0.835 10 D CB -0.114 40.793 40.800 0.179 0.000 0.966 10 D HN 0.331 nan 8.370 nan 0.000 0.476 11 E N 0.164 120.391 120.200 0.045 0.000 2.190 11 E HA 0.196 4.553 4.350 0.011 0.000 0.191 11 E C 1.367 177.986 176.600 0.032 0.000 0.978 11 E CA 0.662 57.101 56.400 0.064 0.000 0.839 11 E CB 0.309 30.058 29.700 0.082 0.000 0.787 11 E HN 0.208 nan 8.360 nan 0.000 0.473 12 G N 1.247 110.031 108.800 -0.026 0.000 2.796 12 G HA2 -0.187 3.780 3.960 0.011 0.000 0.571 12 G HA3 -0.187 3.780 3.960 0.011 0.000 0.571 12 G C -1.151 173.714 174.900 -0.059 0.000 1.370 12 G CA -0.218 44.859 45.100 -0.038 0.000 0.856 12 G HN 0.153 nan 8.290 nan 0.000 0.538 13 L N 0.352 121.543 121.223 -0.054 0.000 2.406 13 L HA 0.840 5.186 4.340 0.011 0.000 0.272 13 L C 0.082 176.936 176.870 -0.026 0.000 0.980 13 L CA -0.691 54.124 54.840 -0.042 0.000 0.831 13 L CB 1.491 43.517 42.059 -0.055 0.000 1.253 13 L HN 0.728 nan 8.230 nan 0.000 0.406 14 R N 5.798 126.315 120.500 0.028 0.000 2.513 14 R HA 0.458 4.804 4.340 0.011 0.000 0.301 14 R C 0.009 176.364 176.300 0.091 0.000 0.968 14 R CA -0.666 55.451 56.100 0.029 0.000 0.872 14 R CB 1.853 32.118 30.300 -0.058 0.000 1.177 14 R HN 0.722 nan 8.270 nan 0.000 0.444 15 L N 1.216 122.472 121.223 0.055 0.000 2.567 15 L HA 0.206 4.552 4.340 0.011 0.000 0.225 15 L C 0.659 177.572 176.870 0.072 0.000 1.119 15 L CA 0.624 55.497 54.840 0.055 0.000 0.871 15 L CB 0.026 42.099 42.059 0.024 0.000 1.036 15 L HN 0.380 nan 8.230 nan 0.000 0.459 16 K N 0.882 121.344 120.400 0.104 0.000 2.371 16 K HA 0.400 4.726 4.320 0.011 0.000 0.251 16 K C -0.350 176.375 176.600 0.208 0.000 0.934 16 K CA -0.748 55.606 56.287 0.113 0.000 0.798 16 K CB 2.088 34.634 32.500 0.077 0.000 1.204 16 K HN -0.144 nan 8.250 nan 0.000 0.427 17 I N 5.273 125.933 120.570 0.150 0.000 2.821 17 I HA -0.106 4.070 4.170 0.011 0.000 0.294 17 I C -0.363 175.909 176.117 0.259 0.000 1.210 17 I CA 0.656 62.045 61.300 0.149 0.000 1.430 17 I CB -0.291 37.721 38.000 0.019 0.000 1.356 17 I HN 0.585 nan 8.210 nan 0.000 0.563 18 Y N 5.088 125.479 120.300 0.152 0.000 2.615 18 Y HA 0.628 5.184 4.550 0.010 0.000 0.341 18 Y C -1.136 174.893 175.900 0.214 0.000 1.089 18 Y CA -1.687 56.509 58.100 0.160 0.000 1.049 18 Y CB 0.882 39.398 38.460 0.094 0.000 1.296 18 Y HN 0.288 nan 8.280 nan 0.000 0.470 19 K N 2.099 122.587 120.400 0.147 0.000 2.118 19 K HA 0.255 4.582 4.320 0.011 0.000 0.267 19 K C -0.799 175.797 176.600 -0.005 0.000 0.991 19 K CA -0.738 55.523 56.287 -0.045 0.000 0.916 19 K CB 0.972 33.431 32.500 -0.069 0.000 1.041 19 K HN 0.862 nan 8.250 nan 0.000 0.455 20 D N -0.018 120.324 120.400 -0.097 0.000 2.496 20 D HA 0.002 4.648 4.640 0.011 0.000 0.283 20 D C 1.144 177.435 176.300 -0.015 0.000 1.214 20 D CA -0.301 53.717 54.000 0.029 0.000 1.089 20 D CB -0.502 40.308 40.800 0.017 0.000 1.141 20 D HN 0.557 nan 8.370 nan 0.000 0.580 21 T N -1.563 112.995 114.554 0.007 0.000 2.624 21 T HA -0.253 4.103 4.350 0.011 0.000 0.268 21 T C 1.365 175.991 174.700 -0.123 0.000 1.041 21 T CA 1.576 63.658 62.100 -0.029 0.000 1.159 21 T CB -0.693 68.174 68.868 -0.001 0.000 0.863 21 T HN 0.511 nan 8.240 nan 0.000 0.434 22 E N 1.409 121.485 120.200 -0.208 0.000 2.418 22 E HA 0.143 4.499 4.350 0.011 0.000 0.197 22 E C 1.746 177.942 176.600 -0.674 0.000 1.026 22 E CA 0.577 56.720 56.400 -0.427 0.000 0.862 22 E CB -0.430 28.965 29.700 -0.508 0.000 0.799 22 E HN 0.834 nan 8.360 nan 0.000 0.518 23 G N 0.954 109.459 108.800 -0.493 0.000 2.131 23 G HA2 -0.244 3.723 3.960 0.011 0.000 0.223 23 G HA3 -0.244 3.723 3.960 0.011 0.000 0.223 23 G C -0.256 174.334 174.900 -0.517 0.000 0.990 23 G CA -0.098 44.739 45.100 -0.438 0.000 0.671 23 G HN 0.115 nan 8.290 nan 0.000 0.521 24 Y N -0.347 119.810 120.300 -0.237 0.000 2.307 24 Y HA 0.618 5.175 4.550 0.010 0.000 0.324 24 Y C 0.770 176.474 175.900 -0.328 0.000 1.238 24 Y CA -1.801 56.120 58.100 -0.300 0.000 1.280 24 Y CB 0.380 38.736 38.460 -0.173 0.000 1.248 24 Y HN 0.163 nan 8.280 nan 0.000 0.508 25 Y N 0.892 121.236 120.300 0.073 0.000 2.436 25 Y HA 0.335 4.891 4.550 0.010 0.000 0.336 25 Y C 0.554 176.373 175.900 -0.135 0.000 1.049 25 Y CA -0.322 57.744 58.100 -0.057 0.000 1.294 25 Y CB 0.256 38.710 38.460 -0.009 0.000 1.179 25 Y HN 0.457 nan 8.280 nan 0.000 0.520 26 T N 4.689 119.145 114.554 -0.163 0.000 2.901 26 T HA 0.769 5.125 4.350 0.011 0.000 0.293 26 T C -0.998 173.568 174.700 -0.223 0.000 1.084 26 T CA -0.723 61.205 62.100 -0.287 0.000 1.008 26 T CB 2.077 70.552 68.868 -0.656 0.000 1.170 26 T HN 0.561 nan 8.240 nan 0.000 0.509 27 I N -0.786 119.812 120.570 0.047 0.000 3.099 27 I HA 0.527 4.703 4.170 0.011 0.000 0.308 27 I C 0.597 176.870 176.117 0.259 0.000 1.405 27 I CA 0.125 61.553 61.300 0.213 0.000 0.953 27 I CB 1.557 39.655 38.000 0.163 0.000 1.324 27 I HN 0.896 nan 8.210 nan 0.000 0.495 28 G N 3.449 112.375 108.800 0.210 0.000 2.583 28 G HA2 -0.294 3.672 3.960 0.011 0.000 0.292 28 G HA3 -0.294 3.672 3.960 0.011 0.000 0.292 28 G C -0.095 174.881 174.900 0.126 0.000 1.203 28 G CA 0.444 45.625 45.100 0.135 0.000 0.987 28 G HN 0.732 nan 8.290 nan 0.000 0.554 29 I N 2.644 123.258 120.570 0.072 0.000 2.243 29 I HA 0.461 4.637 4.170 0.011 0.000 0.289 29 I C 1.423 177.673 176.117 0.222 0.000 1.140 29 I CA 0.760 62.039 61.300 -0.035 0.000 1.289 29 I CB 0.106 37.778 38.000 -0.547 0.000 1.498 29 I HN 1.677 nan 8.210 nan 0.000 0.561 30 G N 3.116 112.079 108.800 0.271 0.000 2.273 30 G HA2 -0.342 3.625 3.960 0.011 0.000 0.280 30 G HA3 -0.342 3.625 3.960 0.011 0.000 0.280 30 G C 0.077 175.131 174.900 0.258 0.000 1.047 30 G CA 0.070 45.359 45.100 0.316 0.000 0.869 30 G HN 0.788 nan 8.290 nan 0.000 0.502 31 H N -0.429 118.730 119.070 0.148 0.000 2.761 31 H HA 0.543 5.105 4.556 0.010 0.000 0.284 31 H C 0.478 175.818 175.328 0.021 0.000 1.105 31 H CA -1.021 55.076 56.048 0.081 0.000 1.352 31 H CB 0.565 30.392 29.762 0.109 0.000 1.423 31 H HN 0.308 nan 8.280 nan 0.000 0.464 32 L N 6.017 126.970 121.223 -0.450 0.000 2.410 32 L HA 0.087 4.433 4.340 0.011 0.000 0.273 32 L C -0.036 176.574 176.870 -0.434 0.000 1.144 32 L CA 0.423 55.069 54.840 -0.323 0.000 0.863 32 L CB 0.159 42.082 42.059 -0.228 0.000 1.140 32 L HN 0.885 nan 8.230 nan 0.000 0.463 33 L N 3.083 124.215 121.223 -0.152 0.000 2.084 33 L HA 0.164 4.511 4.340 0.011 0.000 0.202 33 L C 0.857 177.718 176.870 -0.015 0.000 1.074 33 L CA 1.068 55.898 54.840 -0.017 0.000 0.757 33 L CB -0.129 41.996 42.059 0.110 0.000 0.918 33 L HN 0.826 nan 8.230 nan 0.000 0.444 34 T N -2.359 112.187 114.554 -0.014 0.000 2.831 34 T HA 0.145 4.502 4.350 0.011 0.000 0.333 34 T C -0.515 174.114 174.700 -0.118 0.000 1.684 34 T CA -0.686 61.389 62.100 -0.042 0.000 1.049 34 T CB 1.343 70.239 68.868 0.046 0.000 1.518 34 T HN -0.031 nan 8.240 nan 0.000 0.491 35 K N 1.114 121.365 120.400 -0.249 0.000 2.444 35 K HA 0.232 4.559 4.320 0.011 0.000 0.193 35 K C 0.737 177.261 176.600 -0.127 0.000 1.024 35 K CA -0.095 55.918 56.287 -0.457 0.000 1.077 35 K CB 0.241 32.337 32.500 -0.673 0.000 0.833 35 K HN 0.437 nan 8.250 nan 0.000 0.517 36 S N 1.921 117.615 115.700 -0.010 0.000 2.549 36 S HA 0.059 4.535 4.470 0.011 0.000 0.286 36 S C -1.470 173.210 174.600 0.134 0.000 1.314 36 S CA -1.386 56.854 58.200 0.066 0.000 1.062 36 S CB 0.684 63.938 63.200 0.089 0.000 0.865 36 S HN 0.087 nan 8.310 nan 0.000 0.498 37 P HA 0.020 nan 4.420 nan 0.000 0.233 37 P C 0.200 177.658 177.300 0.264 0.000 1.167 37 P CA 0.289 63.464 63.100 0.124 0.000 0.770 37 P CB 0.006 31.755 31.700 0.081 0.000 0.837 38 S N 0.082 115.925 115.700 0.238 0.000 2.489 38 S HA 0.199 4.675 4.470 0.011 0.000 0.277 38 S C 1.035 175.739 174.600 0.174 0.000 1.230 38 S CA -0.747 57.569 58.200 0.193 0.000 1.053 38 S CB 0.207 63.464 63.200 0.095 0.000 0.955 38 S HN -0.125 nan 8.310 nan 0.000 0.488 39 L N 6.023 127.263 121.223 0.029 0.000 2.141 39 L HA 0.025 4.372 4.340 0.011 0.000 0.209 39 L C 1.915 178.702 176.870 -0.138 0.000 1.094 39 L CA 1.781 56.459 54.840 -0.270 0.000 0.763 39 L CB -0.665 41.246 42.059 -0.247 0.000 0.908 39 L HN 0.669 nan 8.230 nan 0.000 0.437 40 N N 0.031 118.712 118.700 -0.033 0.000 2.188 40 N HA -0.096 4.651 4.740 0.011 0.000 0.184 40 N C 1.781 177.322 175.510 0.052 0.000 1.018 40 N CA 1.455 54.509 53.050 0.007 0.000 0.858 40 N CB -0.231 38.264 38.487 0.012 0.000 0.989 40 N HN 0.521 nan 8.380 nan 0.000 0.426 41 A N 0.778 123.630 122.820 0.054 0.000 1.968 41 A HA 0.156 4.482 4.320 0.011 0.000 0.217 41 A C 2.330 179.999 177.584 0.141 0.000 1.169 41 A CA 1.491 53.583 52.037 0.091 0.000 0.638 41 A CB -0.489 18.549 19.000 0.064 0.000 0.812 41 A HN 0.296 nan 8.150 nan 0.000 0.446 42 A N 0.338 123.204 122.820 0.077 0.000 1.873 42 A HA -0.129 4.197 4.320 0.011 0.000 0.215 42 A C 2.070 179.673 177.584 0.031 0.000 1.186 42 A CA 1.769 53.838 52.037 0.053 0.000 0.616 42 A CB -0.430 18.502 19.000 -0.114 0.000 0.823 42 A HN 0.506 nan 8.150 nan 0.000 0.442 43 K N -1.275 119.119 120.400 -0.009 0.000 2.147 43 K HA -0.105 4.221 4.320 0.011 0.000 0.205 43 K C 1.695 178.327 176.600 0.052 0.000 1.049 43 K CA 1.509 57.798 56.287 0.003 0.000 0.936 43 K CB -0.365 32.126 32.500 -0.016 0.000 0.722 43 K HN 0.528 nan 8.250 nan 0.000 0.446 44 F N 2.536 122.478 119.950 -0.014 0.000 2.102 44 F HA -0.201 4.332 4.527 0.011 0.000 0.298 44 F C 2.061 177.867 175.800 0.009 0.000 1.105 44 F CA 1.481 59.480 58.000 -0.002 0.000 1.239 44 F CB 0.052 39.052 39.000 -0.000 0.000 0.991 44 F HN -0.054 nan 8.300 nan 0.000 0.474 45 E N 0.592 120.845 120.200 0.089 0.000 2.085 45 E HA -0.238 4.119 4.350 0.011 0.000 0.194 45 E C 2.209 178.761 176.600 -0.080 0.000 0.994 45 E CA 1.462 57.868 56.400 0.010 0.000 0.801 45 E CB -1.016 28.763 29.700 0.132 0.000 0.743 45 E HN 0.457 nan 8.360 nan 0.000 0.453 46 L N 1.937 123.138 121.223 -0.036 0.000 1.994 46 L HA -0.166 4.181 4.340 0.011 0.000 0.208 46 L C 1.566 178.373 176.870 -0.105 0.000 1.071 46 L CA 2.029 56.846 54.840 -0.039 0.000 0.745 46 L CB -0.692 41.365 42.059 -0.003 0.000 0.892 46 L HN -0.096 nan 8.230 nan 0.000 0.431 47 D N -0.312 120.000 120.400 -0.146 0.000 2.144 47 D HA -0.218 4.428 4.640 0.011 0.000 0.199 47 D C 2.124 178.282 176.300 -0.236 0.000 0.984 47 D CA 1.414 55.315 54.000 -0.165 0.000 0.834 47 D CB -0.093 40.619 40.800 -0.146 0.000 0.955 47 D HN 0.430 nan 8.370 nan 0.000 0.465 48 K N 0.714 120.867 120.400 -0.411 0.000 2.002 48 K HA -0.123 4.204 4.320 0.011 0.000 0.209 48 K C 2.071 178.544 176.600 -0.212 0.000 1.048 48 K CA 1.414 57.449 56.287 -0.419 0.000 0.930 48 K CB -0.107 31.990 32.500 -0.672 0.000 0.714 48 K HN 0.018 nan 8.250 nan 0.000 0.438 49 A N 1.471 124.193 122.820 -0.164 0.000 1.883 49 A HA -0.170 4.156 4.320 0.011 0.000 0.217 49 A C 2.079 179.609 177.584 -0.090 0.000 1.186 49 A CA 1.680 53.658 52.037 -0.098 0.000 0.624 49 A CB -0.562 18.390 19.000 -0.081 0.000 0.822 49 A HN 0.358 nan 8.150 nan 0.000 0.444 50 I N -1.507 119.006 120.570 -0.095 0.000 2.500 50 I HA 0.028 4.204 4.170 0.011 0.000 0.252 50 I C 1.843 177.920 176.117 -0.066 0.000 1.142 50 I CA 1.495 62.752 61.300 -0.073 0.000 1.451 50 I CB -1.579 36.383 38.000 -0.065 0.000 1.093 50 I HN 0.578 nan 8.210 nan 0.000 0.430 51 G N 2.687 111.436 108.800 -0.084 0.000 2.165 51 G HA2 -0.250 3.716 3.960 0.011 0.000 0.226 51 G HA3 -0.250 3.716 3.960 0.011 0.000 0.226 51 G C 0.270 175.137 174.900 -0.056 0.000 1.035 51 G CA 0.400 45.457 45.100 -0.071 0.000 0.744 51 G HN 0.633 nan 8.290 nan 0.000 0.501 52 R N -2.254 118.211 120.500 -0.060 0.000 2.733 52 R HA 0.568 4.914 4.340 0.011 0.000 0.272 52 R C -1.055 175.220 176.300 -0.042 0.000 1.029 52 R CA -1.150 54.924 56.100 -0.042 0.000 0.888 52 R CB 0.307 30.589 30.300 -0.030 0.000 1.251 52 R HN -0.059 nan 8.270 nan 0.000 0.464 53 N N 1.452 120.137 118.700 -0.026 0.000 2.605 53 N HA 0.024 4.771 4.740 0.011 0.000 0.258 53 N C 0.376 175.876 175.510 -0.017 0.000 1.156 53 N CA 0.337 53.375 53.050 -0.019 0.000 1.008 53 N CB 1.342 39.825 38.487 -0.007 0.000 1.354 53 N HN 0.762 nan 8.380 nan 0.000 0.509 54 T N -1.950 112.591 114.554 -0.022 0.000 3.023 54 T HA -0.066 4.290 4.350 0.011 0.000 0.266 54 T C 0.800 175.494 174.700 -0.010 0.000 1.093 54 T CA 0.181 62.271 62.100 -0.017 0.000 1.129 54 T CB 0.030 68.887 68.868 -0.019 0.000 0.899 54 T HN 0.352 nan 8.240 nan 0.000 0.491 55 N N 1.243 119.937 118.700 -0.011 0.000 2.713 55 N HA -0.197 4.550 4.740 0.011 0.000 0.251 55 N C 1.005 176.509 175.510 -0.010 0.000 1.117 55 N CA 1.410 54.455 53.050 -0.009 0.000 0.770 55 N CB -1.683 36.801 38.487 -0.005 0.000 1.137 55 N HN 1.052 nan 8.380 nan 0.000 0.566 56 G N -2.541 106.253 108.800 -0.011 0.000 2.141 56 G HA2 -0.257 3.710 3.960 0.011 0.000 0.242 56 G HA3 -0.257 3.710 3.960 0.011 0.000 0.242 56 G C -0.199 174.710 174.900 0.015 0.000 0.982 56 G CA 0.259 45.356 45.100 -0.005 0.000 0.662 56 G HN 0.501 nan 8.290 nan 0.000 0.527 57 V N 1.879 121.800 119.914 0.011 0.000 2.531 57 V HA 0.771 4.897 4.120 0.011 0.000 0.301 57 V C 0.466 176.567 176.094 0.011 0.000 1.034 57 V CA -0.397 61.913 62.300 0.017 0.000 0.865 57 V CB 1.679 33.510 31.823 0.014 0.000 0.995 57 V HN 0.711 nan 8.190 nan 0.000 0.424 58 I N 1.532 122.112 120.570 0.017 0.000 3.108 58 I HA 0.916 5.092 4.170 0.011 0.000 0.312 58 I C 0.202 176.324 176.117 0.009 0.000 1.095 58 I CA -0.605 60.700 61.300 0.008 0.000 1.000 58 I CB 2.582 40.586 38.000 0.007 0.000 1.229 58 I HN 0.623 nan 8.210 nan 0.000 0.454 59 T N -1.144 113.411 114.554 0.003 0.000 2.927 59 T HA 0.326 4.682 4.350 0.011 0.000 0.281 59 T C 0.799 175.501 174.700 0.004 0.000 0.998 59 T CA -0.698 61.404 62.100 0.002 0.000 1.019 59 T CB 1.745 70.611 68.868 -0.002 0.000 1.061 59 T HN 0.799 nan 8.240 nan 0.000 0.518 60 K N 0.235 120.636 120.400 0.002 0.000 2.113 60 K HA -0.182 4.144 4.320 0.011 0.000 0.208 60 K C 1.272 177.876 176.600 0.008 0.000 1.047 60 K CA 1.970 58.258 56.287 0.002 0.000 0.928 60 K CB -0.482 32.016 32.500 -0.004 0.000 0.716 60 K HN 0.638 nan 8.250 nan 0.000 0.446 61 D N 0.542 120.944 120.400 0.003 0.000 2.178 61 D HA -0.118 4.529 4.640 0.011 0.000 0.202 61 D C 1.755 178.061 176.300 0.009 0.000 0.974 61 D CA 1.034 55.037 54.000 0.004 0.000 0.841 61 D CB -0.003 40.794 40.800 -0.004 0.000 0.953 61 D HN 0.387 nan 8.370 nan 0.000 0.478 62 E N 0.520 120.722 120.200 0.004 0.000 2.072 62 E HA -0.054 4.303 4.350 0.011 0.000 0.191 62 E C 2.112 178.716 176.600 0.007 0.000 0.985 62 E CA 0.914 57.313 56.400 -0.002 0.000 0.801 62 E CB -0.024 29.669 29.700 -0.012 0.000 0.750 62 E HN 0.182 nan 8.360 nan 0.000 0.452 63 A N 1.624 124.455 122.820 0.018 0.000 1.902 63 A HA -0.224 4.103 4.320 0.011 0.000 0.217 63 A C 1.998 179.635 177.584 0.088 0.000 1.181 63 A CA 1.306 53.364 52.037 0.035 0.000 0.623 63 A CB -0.331 18.684 19.000 0.026 0.000 0.818 63 A HN 0.086 nan 8.150 nan 0.000 0.443 64 E N -0.262 119.993 120.200 0.092 0.000 2.153 64 E HA -0.204 4.152 4.350 0.011 0.000 0.194 64 E C 1.996 178.696 176.600 0.168 0.000 0.988 64 E CA 1.396 57.897 56.400 0.169 0.000 0.811 64 E CB -0.240 29.522 29.700 0.102 0.000 0.746 64 E HN 0.770 nan 8.360 nan 0.000 0.466 65 K N 1.020 121.471 120.400 0.084 0.000 2.097 65 K HA -0.095 4.231 4.320 0.011 0.000 0.205 65 K C 2.278 178.923 176.600 0.075 0.000 1.050 65 K CA 0.666 56.987 56.287 0.057 0.000 0.938 65 K CB -0.029 32.480 32.500 0.015 0.000 0.718 65 K HN 0.031 nan 8.250 nan 0.000 0.442 66 L N 0.201 121.457 121.223 0.055 0.000 2.056 66 L HA -0.123 4.223 4.340 0.011 0.000 0.207 66 L C 2.428 179.423 176.870 0.208 0.000 1.078 66 L CA 0.782 55.628 54.840 0.010 0.000 0.749 66 L CB -0.569 41.350 42.059 -0.234 0.000 0.901 66 L HN 0.160 nan 8.230 nan 0.000 0.433 67 F N 1.506 121.533 119.950 0.128 0.000 2.120 67 F HA -0.300 4.234 4.527 0.011 0.000 0.300 67 F C 2.442 178.428 175.800 0.310 0.000 1.095 67 F CA 1.869 60.018 58.000 0.250 0.000 1.249 67 F CB -0.688 38.443 39.000 0.219 0.000 0.995 67 F HN 0.213 nan 8.300 nan 0.000 0.480 68 N N 0.099 118.957 118.700 0.263 0.000 2.188 68 N HA -0.201 4.546 4.740 0.011 0.000 0.184 68 N C 1.687 177.283 175.510 0.143 0.000 1.018 68 N CA 1.363 54.535 53.050 0.204 0.000 0.858 68 N CB -0.144 38.405 38.487 0.105 0.000 0.989 68 N HN 0.533 nan 8.380 nan 0.000 0.426 69 Q N -0.039 119.839 119.800 0.130 0.000 2.119 69 Q HA -0.088 4.258 4.340 0.011 0.000 0.201 69 Q C 1.047 177.118 176.000 0.118 0.000 0.972 69 Q CA 1.084 56.947 55.803 0.100 0.000 0.847 69 Q CB 0.043 28.826 28.738 0.075 0.000 0.903 69 Q HN 0.350 nan 8.270 nan 0.000 0.433 70 D N 0.031 120.548 120.400 0.195 0.000 2.183 70 D HA -0.080 4.567 4.640 0.011 0.000 0.203 70 D C 1.898 178.331 176.300 0.222 0.000 0.969 70 D CA 0.663 54.793 54.000 0.217 0.000 0.842 70 D CB 0.151 41.187 40.800 0.393 0.000 0.957 70 D HN 0.032 nan 8.370 nan 0.000 0.484 71 V N 0.767 120.763 119.914 0.136 0.000 2.453 71 V HA -0.199 3.928 4.120 0.011 0.000 0.247 71 V C 2.055 178.127 176.094 -0.038 0.000 1.048 71 V CA 1.716 63.983 62.300 -0.054 0.000 1.049 71 V CB -0.400 31.063 31.823 -0.599 0.000 0.672 71 V HN 0.118 nan 8.190 nan 0.000 0.457 72 D N 0.452 120.855 120.400 0.005 0.000 2.144 72 D HA -0.140 4.506 4.640 0.011 0.000 0.199 72 D C 2.076 178.374 176.300 -0.003 0.000 0.984 72 D CA 1.382 55.389 54.000 0.011 0.000 0.834 72 D CB -0.076 40.748 40.800 0.040 0.000 0.955 72 D HN 0.371 nan 8.370 nan 0.000 0.465 73 A N 0.374 123.199 122.820 0.009 0.000 1.930 73 A HA 0.110 4.437 4.320 0.011 0.000 0.217 73 A C 2.364 179.927 177.584 -0.034 0.000 1.175 73 A CA 1.759 53.789 52.037 -0.012 0.000 0.627 73 A CB -0.984 18.010 19.000 -0.010 0.000 0.815 73 A HN 0.337 nan 8.150 nan 0.000 0.443 74 A N -0.414 122.395 122.820 -0.019 0.000 1.877 74 A HA -0.013 4.313 4.320 0.011 0.000 0.216 74 A C 2.229 179.763 177.584 -0.083 0.000 1.186 74 A CA 1.822 53.842 52.037 -0.029 0.000 0.620 74 A CB -0.996 18.043 19.000 0.065 0.000 0.822 74 A HN 0.380 nan 8.150 nan 0.000 0.443 75 V N 0.102 119.958 119.914 -0.097 0.000 2.295 75 V HA -0.290 3.837 4.120 0.011 0.000 0.246 75 V C 2.624 178.614 176.094 -0.173 0.000 1.049 75 V CA 2.304 64.500 62.300 -0.173 0.000 1.024 75 V CB -0.859 30.893 31.823 -0.119 0.000 0.648 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N 0.094 120.535 120.500 -0.098 0.000 2.127 76 R HA -0.123 4.224 4.340 0.011 0.000 0.238 76 R C 2.420 178.669 176.300 -0.085 0.000 1.134 76 R CA 1.388 57.441 56.100 -0.078 0.000 0.975 76 R CB -0.750 29.524 30.300 -0.043 0.000 0.865 76 R HN 0.616 nan 8.270 nan 0.000 0.447 77 G N 0.860 109.607 108.800 -0.088 0.000 2.422 77 G HA2 -0.192 3.774 3.960 0.011 0.000 0.218 77 G HA3 -0.192 3.774 3.960 0.011 0.000 0.218 77 G C 1.427 176.269 174.900 -0.097 0.000 1.140 77 G CA 0.330 45.383 45.100 -0.078 0.000 0.775 77 G HN 0.162 nan 8.290 nan 0.000 0.545 78 I N 0.342 120.819 120.570 -0.155 0.000 2.286 78 I HA -0.062 4.114 4.170 0.011 0.000 0.245 78 I C 2.556 178.572 176.117 -0.168 0.000 1.104 78 I CA 0.658 61.840 61.300 -0.197 0.000 1.397 78 I CB -0.124 37.645 38.000 -0.384 0.000 1.072 78 I HN 0.120 nan 8.210 nan 0.000 0.417 79 L N 0.255 121.370 121.223 -0.181 0.000 2.201 79 L HA -0.151 4.195 4.340 0.011 0.000 0.212 79 L C 2.569 179.411 176.870 -0.047 0.000 1.105 79 L CA 0.960 55.740 54.840 -0.099 0.000 0.775 79 L CB -0.573 41.435 42.059 -0.084 0.000 0.913 79 L HN 0.265 nan 8.230 nan 0.000 0.440 80 R N 0.182 120.651 120.500 -0.051 0.000 2.276 80 R HA 0.010 4.357 4.340 0.011 0.000 0.196 80 R C 0.575 176.861 176.300 -0.023 0.000 0.961 80 R CA 0.045 56.127 56.100 -0.031 0.000 1.024 80 R CB 0.232 30.513 30.300 -0.032 0.000 0.940 80 R HN 0.233 nan 8.270 nan 0.000 0.480 81 N N 0.272 118.955 118.700 -0.028 0.000 2.419 81 N HA 0.112 4.858 4.740 0.011 0.000 0.277 81 N C 0.212 175.721 175.510 -0.002 0.000 1.006 81 N CA 0.207 53.247 53.050 -0.016 0.000 0.923 81 N CB 1.936 40.410 38.487 -0.021 0.000 1.140 81 N HN 0.169 nan 8.380 nan 0.000 0.488 82 A N 4.038 126.860 122.820 0.003 0.000 1.972 82 A HA -0.144 4.183 4.320 0.011 0.000 0.219 82 A C 1.698 179.292 177.584 0.016 0.000 1.169 82 A CA 1.492 53.535 52.037 0.010 0.000 0.635 82 A CB 0.013 19.018 19.000 0.008 0.000 0.810 82 A HN 0.632 nan 8.150 nan 0.000 0.446 83 K N -0.300 120.110 120.400 0.016 0.000 2.186 83 K HA 0.246 4.573 4.320 0.011 0.000 0.202 83 K C 1.581 178.198 176.600 0.028 0.000 1.052 83 K CA 0.695 56.995 56.287 0.022 0.000 0.965 83 K CB -0.286 32.230 32.500 0.026 0.000 0.746 83 K HN 0.488 nan 8.250 nan 0.000 0.457 84 L N 0.272 121.509 121.223 0.023 0.000 2.202 84 L HA 0.082 4.428 4.340 0.011 0.000 0.205 84 L C 2.365 179.278 176.870 0.072 0.000 1.083 84 L CA 0.639 55.498 54.840 0.033 0.000 0.790 84 L CB -0.312 41.744 42.059 -0.005 0.000 0.942 84 L HN 0.082 nan 8.230 nan 0.000 0.452 85 K N 0.757 121.189 120.400 0.053 0.000 2.001 85 K HA -0.188 4.139 4.320 0.011 0.000 0.214 85 K C -0.474 176.205 176.600 0.132 0.000 1.050 85 K CA 1.903 58.244 56.287 0.091 0.000 0.934 85 K CB -0.916 31.613 32.500 0.050 0.000 0.718 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.528 178.873 177.300 0.074 0.000 1.148 86 P CA 1.013 64.153 63.100 0.066 0.000 0.822 86 P CB -0.021 31.702 31.700 0.039 0.000 0.784 87 V N -1.132 118.835 119.914 0.089 0.000 2.283 87 V HA -0.246 3.881 4.120 0.011 0.000 0.243 87 V C 2.475 178.652 176.094 0.137 0.000 1.039 87 V CA 1.612 63.967 62.300 0.092 0.000 1.016 87 V CB -1.574 30.297 31.823 0.079 0.000 0.650 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.821 122.144 120.300 0.039 0.000 2.081 88 Y HA -0.302 4.257 4.550 0.016 0.000 0.280 88 Y C 2.380 178.307 175.900 0.046 0.000 1.163 88 Y CA 2.173 60.300 58.100 0.046 0.000 1.135 88 Y CB -0.537 37.942 38.460 0.032 0.000 0.970 88 Y HN 0.328 nan 8.280 nan 0.000 0.498 89 D N -0.807 119.648 120.400 0.093 0.000 2.158 89 D HA -0.202 4.445 4.640 0.011 0.000 0.197 89 D C 2.479 178.759 176.300 -0.035 0.000 0.995 89 D CA 1.697 55.699 54.000 0.004 0.000 0.846 89 D CB -0.602 40.235 40.800 0.063 0.000 0.941 89 D HN 0.471 nan 8.370 nan 0.000 0.456 90 S N -0.439 115.264 115.700 0.006 0.000 2.428 90 S HA -0.051 4.426 4.470 0.011 0.000 0.230 90 S C 0.997 175.620 174.600 0.039 0.000 1.014 90 S CA 0.045 58.260 58.200 0.025 0.000 0.957 90 S CB -0.289 62.936 63.200 0.041 0.000 0.784 90 S HN 0.121 nan 8.310 nan 0.000 0.499 91 L N 3.087 124.311 121.223 0.002 0.000 2.439 91 L HA 0.370 4.717 4.340 0.011 0.000 0.261 91 L C 0.536 177.358 176.870 -0.080 0.000 1.153 91 L CA -0.849 53.994 54.840 0.005 0.000 0.808 91 L CB 0.312 42.381 42.059 0.017 0.000 1.126 91 L HN 0.361 nan 8.230 nan 0.000 0.460 92 D N 1.107 121.469 120.400 -0.064 0.000 2.354 92 D HA 0.123 4.769 4.640 0.011 0.000 0.247 92 D C 0.773 177.002 176.300 -0.119 0.000 1.138 92 D CA -0.168 53.779 54.000 -0.088 0.000 0.958 92 D CB 1.651 42.395 40.800 -0.092 0.000 1.144 92 D HN 0.595 nan 8.370 nan 0.000 0.458 93 A N 1.360 124.127 122.820 -0.088 0.000 2.024 93 A HA -0.113 4.213 4.320 0.011 0.000 0.220 93 A C 2.181 179.732 177.584 -0.055 0.000 1.164 93 A CA 1.329 53.336 52.037 -0.051 0.000 0.643 93 A CB -0.616 18.390 19.000 0.010 0.000 0.806 93 A HN 0.457 nan 8.150 nan 0.000 0.451 94 V N -0.579 119.234 119.914 -0.168 0.000 2.379 94 V HA -0.147 3.979 4.120 0.011 0.000 0.243 94 V C 2.501 178.331 176.094 -0.440 0.000 1.035 94 V CA 1.787 63.835 62.300 -0.420 0.000 1.035 94 V CB -0.700 30.716 31.823 -0.678 0.000 0.673 94 V HN 0.503 nan 8.190 nan 0.000 0.457 95 R N -0.236 120.080 120.500 -0.306 0.000 2.148 95 R HA -0.075 4.272 4.340 0.011 0.000 0.227 95 R C 2.497 178.782 176.300 -0.025 0.000 1.103 95 R CA 1.002 57.001 56.100 -0.169 0.000 0.983 95 R CB -0.289 29.937 30.300 -0.123 0.000 0.874 95 R HN 0.418 nan 8.270 nan 0.000 0.451 96 R N 0.374 120.843 120.500 -0.051 0.000 2.091 96 R HA -0.126 4.220 4.340 0.011 0.000 0.238 96 R C 2.234 178.590 176.300 0.094 0.000 1.136 96 R CA 1.557 57.669 56.100 0.020 0.000 0.959 96 R CB -0.258 29.975 30.300 -0.110 0.000 0.856 96 R HN 0.201 nan 8.270 nan 0.000 0.437 97 A N 0.532 123.357 122.820 0.009 0.000 1.972 97 A HA -0.105 4.221 4.320 0.011 0.000 0.219 97 A C 2.253 179.786 177.584 -0.085 0.000 1.169 97 A CA 1.604 53.655 52.037 0.024 0.000 0.635 97 A CB -0.494 18.628 19.000 0.203 0.000 0.810 97 A HN 0.449 nan 8.150 nan 0.000 0.446 98 A N -0.370 122.294 122.820 -0.261 0.000 1.873 98 A HA -0.014 4.312 4.320 0.011 0.000 0.215 98 A C 2.125 179.501 177.584 -0.347 0.000 1.186 98 A CA 1.665 53.362 52.037 -0.566 0.000 0.616 98 A CB -0.630 17.480 19.000 -1.484 0.000 0.823 98 A HN 0.694 nan 8.150 nan 0.000 0.442 99 L N -0.132 121.085 121.223 -0.011 0.000 2.046 99 L HA -0.079 4.267 4.340 0.011 0.000 0.208 99 L C 2.192 179.100 176.870 0.065 0.000 1.077 99 L CA 1.670 56.630 54.840 0.201 0.000 0.747 99 L CB -0.393 41.874 42.059 0.348 0.000 0.896 99 L HN 0.418 nan 8.230 nan 0.000 0.432 100 I N -0.158 120.448 120.570 0.059 0.000 2.286 100 I HA -0.306 3.871 4.170 0.011 0.000 0.248 100 I C 2.386 178.520 176.117 0.028 0.000 1.115 100 I CA 1.293 62.605 61.300 0.022 0.000 1.392 100 I CB -0.587 37.412 38.000 -0.002 0.000 1.065 100 I HN 0.449 nan 8.210 nan 0.000 0.418 101 N N 1.224 119.920 118.700 -0.007 0.000 2.069 101 N HA -0.215 4.531 4.740 0.011 0.000 0.191 101 N C 1.934 177.496 175.510 0.087 0.000 1.031 101 N CA 1.837 54.902 53.050 0.025 0.000 0.852 101 N CB -0.109 38.378 38.487 0.001 0.000 1.018 101 N HN 0.293 nan 8.380 nan 0.000 0.423 102 M N -0.092 119.497 119.600 -0.018 0.000 2.086 102 M HA -0.138 4.348 4.480 0.011 0.000 0.261 102 M C 2.225 178.464 176.300 -0.103 0.000 1.067 102 M CA 1.180 56.386 55.300 -0.157 0.000 1.116 102 M CB -0.239 32.148 32.600 -0.355 0.000 1.348 102 M HN -0.047 nan 8.290 nan 0.000 0.407 103 V N -0.188 119.697 119.914 -0.048 0.000 2.358 103 V HA -0.260 3.867 4.120 0.011 0.000 0.246 103 V C 2.122 178.234 176.094 0.030 0.000 1.047 103 V CA 1.768 64.048 62.300 -0.032 0.000 1.035 103 V CB -0.845 30.955 31.823 -0.037 0.000 0.658 103 V HN 0.345 nan 8.190 nan 0.000 0.452 104 F N 0.834 120.758 119.950 -0.043 0.000 2.095 104 F HA -0.280 4.253 4.527 0.011 0.000 0.298 104 F C 2.627 178.444 175.800 0.028 0.000 1.104 104 F CA 2.497 60.496 58.000 -0.002 0.000 1.232 104 F CB -0.175 38.837 39.000 0.019 0.000 0.987 104 F HN 0.160 nan 8.300 nan 0.000 0.475 105 Q N 0.047 120.009 119.800 0.269 0.000 2.096 105 Q HA -0.157 4.190 4.340 0.011 0.000 0.197 105 Q C 1.888 177.935 176.000 0.079 0.000 0.964 105 Q CA 1.846 57.771 55.803 0.204 0.000 0.838 105 Q CB -0.097 28.799 28.738 0.264 0.000 0.906 105 Q HN 0.623 nan 8.270 nan 0.000 0.444 106 M N -2.281 117.329 119.600 0.017 0.000 2.313 106 M HA 0.420 4.907 4.480 0.011 0.000 0.273 106 M C 0.448 176.736 176.300 -0.021 0.000 1.049 106 M CA 0.414 55.717 55.300 0.004 0.000 1.004 106 M CB 1.264 33.874 32.600 0.016 0.000 1.461 106 M HN 0.111 nan 8.290 nan 0.000 0.514 107 G N 2.187 110.957 108.800 -0.049 0.000 2.755 107 G HA2 -0.239 3.727 3.960 0.011 0.000 0.686 107 G HA3 -0.239 3.727 3.960 0.011 0.000 0.686 107 G C 0.004 174.877 174.900 -0.045 0.000 1.427 107 G CA 0.170 45.236 45.100 -0.057 0.000 0.873 107 G HN 0.632 nan 8.290 nan 0.000 0.580 108 E N -0.572 119.601 120.200 -0.046 0.000 2.065 108 E HA -0.227 4.130 4.350 0.011 0.000 0.201 108 E C 2.491 179.082 176.600 -0.015 0.000 1.016 108 E CA 2.503 58.880 56.400 -0.038 0.000 0.818 108 E CB -0.242 29.435 29.700 -0.039 0.000 0.749 108 E HN 0.652 nan 8.360 nan 0.000 0.453 109 T N -0.485 114.067 114.554 -0.004 0.000 2.904 109 T HA -0.036 4.320 4.350 0.011 0.000 0.267 109 T C 1.623 176.353 174.700 0.050 0.000 1.059 109 T CA 0.829 62.939 62.100 0.017 0.000 1.137 109 T CB -0.350 68.523 68.868 0.009 0.000 0.879 109 T HN 0.391 nan 8.240 nan 0.000 0.467 110 G N 1.570 110.401 108.800 0.053 0.000 2.453 110 G HA2 -0.167 3.799 3.960 0.011 0.000 0.215 110 G HA3 -0.167 3.799 3.960 0.011 0.000 0.215 110 G C 1.661 176.688 174.900 0.211 0.000 1.201 110 G CA 1.001 46.171 45.100 0.117 0.000 0.784 110 G HN 0.448 nan 8.290 nan 0.000 0.545 111 V N 1.658 121.596 119.914 0.040 0.000 2.427 111 V HA -0.053 4.074 4.120 0.011 0.000 0.248 111 V C 3.291 179.444 176.094 0.098 0.000 1.051 111 V CA 1.726 63.978 62.300 -0.081 0.000 1.048 111 V CB -0.978 30.711 31.823 -0.222 0.000 0.666 111 V HN 0.456 nan 8.190 nan 0.000 0.456 112 A N 0.949 123.815 122.820 0.077 0.000 2.076 112 A HA -0.082 4.244 4.320 0.011 0.000 0.220 112 A C 2.246 179.906 177.584 0.126 0.000 1.160 112 A CA 1.739 53.822 52.037 0.078 0.000 0.653 112 A CB -0.938 18.087 19.000 0.041 0.000 0.801 112 A HN 0.572 nan 8.150 nan 0.000 0.455 113 G N -2.238 106.670 108.800 0.180 0.000 2.920 113 G HA2 0.149 4.116 3.960 0.011 0.000 0.208 113 G HA3 0.149 4.116 3.960 0.011 0.000 0.208 113 G C 0.338 175.302 174.900 0.107 0.000 1.159 113 G CA -0.120 45.049 45.100 0.115 0.000 0.784 113 G HN 0.362 nan 8.290 nan 0.000 0.535 114 F N 2.152 122.095 119.950 -0.012 0.000 2.783 114 F HA 0.202 4.736 4.527 0.012 0.000 0.338 114 F C 2.066 177.861 175.800 -0.009 0.000 1.178 114 F CA -0.301 57.696 58.000 -0.004 0.000 1.343 114 F CB -0.600 38.388 39.000 -0.020 0.000 1.496 114 F HN -0.055 nan 8.300 nan 0.000 0.583 115 T N -0.133 114.481 114.554 0.100 0.000 2.668 115 T HA -0.318 4.038 4.350 0.011 0.000 0.265 115 T C 1.972 176.700 174.700 0.046 0.000 1.041 115 T CA 2.167 64.301 62.100 0.055 0.000 1.160 115 T CB -0.086 68.795 68.868 0.021 0.000 0.857 115 T HN 0.365 nan 8.240 nan 0.000 0.455 116 N N 0.247 118.973 118.700 0.043 0.000 2.251 116 N HA 0.072 4.818 4.740 0.011 0.000 0.181 116 N C 2.219 177.753 175.510 0.041 0.000 1.019 116 N CA 0.829 53.897 53.050 0.029 0.000 0.862 116 N CB -0.431 38.066 38.487 0.017 0.000 0.992 116 N HN 0.294 nan 8.380 nan 0.000 0.429 117 S N 1.432 117.189 115.700 0.095 0.000 2.383 117 S HA 0.056 4.533 4.470 0.011 0.000 0.227 117 S C 2.113 176.718 174.600 0.008 0.000 1.026 117 S CA 0.525 58.774 58.200 0.082 0.000 0.981 117 S CB -0.202 63.114 63.200 0.194 0.000 0.818 117 S HN 0.222 nan 8.310 nan 0.000 0.472 118 L N 1.249 122.492 121.223 0.032 0.000 2.017 118 L HA -0.109 4.237 4.340 0.011 0.000 0.208 118 L C 2.840 179.693 176.870 -0.029 0.000 1.073 118 L CA 1.384 56.217 54.840 -0.012 0.000 0.745 118 L CB -0.477 41.596 42.059 0.025 0.000 0.894 118 L HN 0.284 nan 8.230 nan 0.000 0.432 119 R N 0.379 120.870 120.500 -0.017 0.000 2.105 119 R HA -0.194 4.152 4.340 0.011 0.000 0.239 119 R C 2.232 178.489 176.300 -0.072 0.000 1.135 119 R CA 1.579 57.658 56.100 -0.035 0.000 0.967 119 R CB -0.195 30.090 30.300 -0.024 0.000 0.861 119 R HN 0.326 nan 8.270 nan 0.000 0.442 120 M N 0.564 120.118 119.600 -0.076 0.000 2.159 120 M HA -0.159 4.328 4.480 0.011 0.000 0.263 120 M C 2.190 178.372 176.300 -0.195 0.000 1.063 120 M CA 1.487 56.713 55.300 -0.123 0.000 1.110 120 M CB -0.129 32.420 32.600 -0.085 0.000 1.374 120 M HN 0.186 nan 8.290 nan 0.000 0.411 121 L N -0.551 120.588 121.223 -0.140 0.000 2.056 121 L HA -0.217 4.129 4.340 0.011 0.000 0.207 121 L C 2.595 179.393 176.870 -0.120 0.000 1.078 121 L CA 1.353 56.137 54.840 -0.094 0.000 0.749 121 L CB -0.865 41.146 42.059 -0.079 0.000 0.901 121 L HN 0.374 nan 8.230 nan 0.000 0.433 122 Q N 0.295 120.044 119.800 -0.086 0.000 2.152 122 Q HA -0.263 4.084 4.340 0.011 0.000 0.206 122 Q C 2.082 178.002 176.000 -0.133 0.000 0.985 122 Q CA 1.743 57.507 55.803 -0.065 0.000 0.863 122 Q CB 0.059 28.774 28.738 -0.039 0.000 0.904 122 Q HN 0.570 nan 8.270 nan 0.000 0.422 123 Q N -0.486 119.190 119.800 -0.207 0.000 2.424 123 Q HA 0.020 4.366 4.340 0.011 0.000 0.204 123 Q C -0.223 175.529 176.000 -0.415 0.000 0.933 123 Q CA 0.542 56.199 55.803 -0.243 0.000 0.929 123 Q CB 0.570 29.194 28.738 -0.190 0.000 1.037 123 Q HN 0.243 nan 8.270 nan 0.000 0.511 124 K N -0.203 119.745 120.400 -0.754 0.000 3.365 124 K HA -0.145 4.181 4.320 0.011 0.000 0.291 124 K C -0.565 175.133 176.600 -1.503 0.000 1.295 124 K CA 0.354 55.712 56.287 -1.548 0.000 0.851 124 K CB -1.592 30.387 32.500 -0.868 0.000 1.406 124 K HN 0.205 nan 8.250 nan 0.000 0.506 125 R N 0.623 120.590 120.500 -0.889 0.000 4.518 125 R HA 0.102 4.448 4.340 0.011 0.000 0.243 125 R C 0.903 177.038 176.300 -0.276 0.000 1.720 125 R CA -0.247 55.563 56.100 -0.484 0.000 1.526 125 R CB -0.467 29.670 30.300 -0.272 0.000 1.425 125 R HN 0.272 nan 8.270 nan 0.000 0.787 126 W N 1.096 122.379 121.300 -0.029 0.000 2.290 126 W HA -0.332 4.330 4.660 0.003 0.000 0.328 126 W C 1.590 178.108 176.519 -0.003 0.000 1.272 126 W CA 1.493 58.828 57.345 -0.016 0.000 1.262 126 W CB -0.440 29.022 29.460 0.004 0.000 1.151 126 W HN 0.418 nan 8.180 nan 0.000 0.473 127 D N -0.009 120.512 120.400 0.201 0.000 2.123 127 D HA -0.200 4.446 4.640 0.011 0.000 0.196 127 D C 1.520 177.860 176.300 0.066 0.000 0.992 127 D CA 1.859 55.928 54.000 0.115 0.000 0.833 127 D CB -0.879 39.967 40.800 0.076 0.000 0.954 127 D HN 0.328 nan 8.370 nan 0.000 0.455 128 E N 0.467 120.684 120.200 0.028 0.000 2.072 128 E HA -0.060 4.297 4.350 0.011 0.000 0.191 128 E C 2.266 178.880 176.600 0.023 0.000 0.985 128 E CA 0.948 57.352 56.400 0.007 0.000 0.801 128 E CB -0.171 29.511 29.700 -0.029 0.000 0.750 128 E HN 0.399 nan 8.360 nan 0.000 0.452 129 A N 1.394 124.232 122.820 0.032 0.000 1.969 129 A HA -0.019 4.307 4.320 0.011 0.000 0.218 129 A C 2.348 179.986 177.584 0.091 0.000 1.169 129 A CA 1.375 53.438 52.037 0.043 0.000 0.635 129 A CB -0.451 18.551 19.000 0.005 0.000 0.810 129 A HN 0.273 nan 8.150 nan 0.000 0.445 130 A N -0.578 122.311 122.820 0.116 0.000 1.969 130 A HA 0.038 4.365 4.320 0.011 0.000 0.218 130 A C 2.178 179.796 177.584 0.057 0.000 1.169 130 A CA 1.652 53.765 52.037 0.126 0.000 0.635 130 A CB -0.705 18.375 19.000 0.134 0.000 0.810 130 A HN 0.334 nan 8.150 nan 0.000 0.445 131 V N 0.724 120.660 119.914 0.037 0.000 2.358 131 V HA -0.228 3.899 4.120 0.011 0.000 0.246 131 V C 2.416 178.511 176.094 0.002 0.000 1.047 131 V CA 2.053 64.353 62.300 0.000 0.000 1.035 131 V CB -0.800 31.027 31.823 0.005 0.000 0.658 131 V HN 0.708 nan 8.190 nan 0.000 0.452 132 N N -0.057 118.666 118.700 0.039 0.000 2.216 132 N HA -0.073 4.674 4.740 0.011 0.000 0.183 132 N C 1.836 177.421 175.510 0.125 0.000 1.017 132 N CA 1.117 54.206 53.050 0.064 0.000 0.861 132 N CB 0.038 38.566 38.487 0.068 0.000 0.986 132 N HN 0.395 nan 8.380 nan 0.000 0.428 133 L N 0.569 121.897 121.223 0.175 0.000 2.217 133 L HA 0.004 4.350 4.340 0.011 0.000 0.211 133 L C 2.269 179.263 176.870 0.208 0.000 1.107 133 L CA 0.487 55.529 54.840 0.337 0.000 0.783 133 L CB -0.204 42.126 42.059 0.453 0.000 0.919 133 L HN 0.128 nan 8.230 nan 0.000 0.442 134 A N -0.225 122.562 122.820 -0.054 0.000 2.209 134 A HA -0.093 4.234 4.320 0.011 0.000 0.212 134 A C 1.942 179.379 177.584 -0.245 0.000 1.158 134 A CA 0.862 52.621 52.037 -0.463 0.000 0.742 134 A CB -0.201 18.509 19.000 -0.483 0.000 0.790 134 A HN 0.341 nan 8.150 nan 0.000 0.472 135 K N 0.587 120.983 120.400 -0.006 0.000 2.358 135 K HA 0.092 4.418 4.320 0.011 0.000 0.197 135 K C 0.591 177.269 176.600 0.130 0.000 1.025 135 K CA 0.427 56.747 56.287 0.056 0.000 1.104 135 K CB 0.362 32.888 32.500 0.042 0.000 0.855 135 K HN 0.524 nan 8.250 nan 0.000 0.531 136 S N 0.330 116.165 115.700 0.226 0.000 2.645 136 S HA 0.203 4.679 4.470 0.011 0.000 0.266 136 S C 1.012 175.780 174.600 0.281 0.000 1.258 136 S CA -0.765 57.592 58.200 0.261 0.000 0.990 136 S CB 2.021 65.493 63.200 0.452 0.000 0.967 136 S HN 0.155 nan 8.310 nan 0.000 0.556 137 R N -0.617 120.021 120.500 0.229 0.000 2.148 137 R HA -0.045 4.302 4.340 0.011 0.000 0.223 137 R C 2.006 178.466 176.300 0.266 0.000 1.088 137 R CA 1.219 57.436 56.100 0.195 0.000 0.985 137 R CB -0.390 29.989 30.300 0.132 0.000 0.880 137 R HN 0.889 nan 8.270 nan 0.000 0.451 138 W N 0.575 122.012 121.300 0.228 0.000 2.333 138 W HA -0.306 4.360 4.660 0.009 0.000 0.316 138 W C 1.735 178.373 176.519 0.198 0.000 1.215 138 W CA 1.695 59.188 57.345 0.246 0.000 1.278 138 W CB -1.001 28.693 29.460 0.389 0.000 1.154 138 W HN 0.143 nan 8.180 nan 0.000 0.486 139 Y N 1.853 122.059 120.300 -0.157 0.000 2.165 139 Y HA -0.288 4.269 4.550 0.011 0.000 0.286 139 Y C 2.176 177.936 175.900 -0.233 0.000 1.155 139 Y CA 2.752 60.592 58.100 -0.433 0.000 1.164 139 Y CB -1.131 37.213 38.460 -0.192 0.000 0.978 139 Y HN 0.105 nan 8.280 nan 0.000 0.513 140 N N -0.502 118.108 118.700 -0.149 0.000 2.120 140 N HA -0.192 4.555 4.740 0.011 0.000 0.188 140 N C 1.740 177.139 175.510 -0.186 0.000 1.024 140 N CA 1.574 54.527 53.050 -0.162 0.000 0.852 140 N CB -0.172 38.329 38.487 0.023 0.000 1.003 140 N HN 0.476 nan 8.380 nan 0.000 0.424 141 Q N -0.726 119.012 119.800 -0.103 0.000 2.119 141 Q HA 0.003 4.349 4.340 0.011 0.000 0.201 141 Q C -0.032 175.899 176.000 -0.116 0.000 0.972 141 Q CA 1.177 56.945 55.803 -0.059 0.000 0.847 141 Q CB 0.370 29.136 28.738 0.048 0.000 0.903 141 Q HN 0.346 nan 8.270 nan 0.000 0.433 142 T N -2.962 111.455 114.554 -0.229 0.000 3.305 142 T HA 0.296 4.652 4.350 0.011 0.000 0.348 142 T C -2.638 171.803 174.700 -0.432 0.000 1.394 142 T CA -1.590 60.371 62.100 -0.232 0.000 1.549 142 T CB 1.298 70.119 68.868 -0.080 0.000 0.962 142 T HN -0.142 nan 8.240 nan 0.000 0.609 143 P HA -0.040 nan 4.420 nan 0.000 0.214 143 P C 1.554 178.632 177.300 -0.369 0.000 1.162 143 P CA 0.942 63.627 63.100 -0.692 0.000 0.874 143 P CB 0.176 31.494 31.700 -0.636 0.000 0.784 144 N N -0.443 118.129 118.700 -0.213 0.000 2.120 144 N HA -0.153 4.593 4.740 0.011 0.000 0.188 144 N C 1.911 177.362 175.510 -0.097 0.000 1.024 144 N CA 1.006 53.984 53.050 -0.120 0.000 0.852 144 N CB -0.594 37.840 38.487 -0.088 0.000 1.003 144 N HN 0.158 nan 8.380 nan 0.000 0.424 145 R N 0.967 121.412 120.500 -0.091 0.000 2.075 145 R HA 0.027 4.374 4.340 0.011 0.000 0.232 145 R C 2.050 178.343 176.300 -0.012 0.000 1.126 145 R CA 1.359 57.453 56.100 -0.011 0.000 0.963 145 R CB -0.208 30.121 30.300 0.049 0.000 0.858 145 R HN 0.137 nan 8.270 nan 0.000 0.435 146 A N 1.031 123.733 122.820 -0.197 0.000 1.933 146 A HA -0.160 4.166 4.320 0.011 0.000 0.218 146 A C 2.068 179.636 177.584 -0.027 0.000 1.175 146 A CA 1.552 53.374 52.037 -0.357 0.000 0.628 146 A CB -0.397 18.057 19.000 -0.911 0.000 0.814 146 A HN 0.375 nan 8.150 nan 0.000 0.444 147 K N -0.635 119.795 120.400 0.050 0.000 2.026 147 K HA -0.118 4.208 4.320 0.011 0.000 0.208 147 K C 2.402 179.020 176.600 0.030 0.000 1.048 147 K CA 1.476 57.824 56.287 0.101 0.000 0.929 147 K CB -0.166 32.368 32.500 0.058 0.000 0.713 147 K HN 0.385 nan 8.250 nan 0.000 0.439 148 R N -0.025 120.456 120.500 -0.031 0.000 2.083 148 R HA -0.126 4.220 4.340 0.011 0.000 0.237 148 R C 2.233 178.556 176.300 0.038 0.000 1.137 148 R CA 1.523 57.549 56.100 -0.124 0.000 0.951 148 R CB -0.342 29.775 30.300 -0.305 0.000 0.851 148 R HN 0.072 nan 8.270 nan 0.000 0.434 149 V N 1.125 121.126 119.914 0.146 0.000 2.307 149 V HA -0.221 3.905 4.120 0.011 0.000 0.245 149 V C 2.222 178.380 176.094 0.107 0.000 1.045 149 V CA 1.634 64.027 62.300 0.156 0.000 1.024 149 V CB -0.322 31.679 31.823 0.297 0.000 0.651 149 V HN 0.249 nan 8.190 nan 0.000 0.449 150 I N 0.111 120.815 120.570 0.225 0.000 2.208 150 I HA -0.254 3.923 4.170 0.011 0.000 0.245 150 I C 2.505 178.730 176.117 0.181 0.000 1.097 150 I CA 1.921 63.390 61.300 0.283 0.000 1.363 150 I CB -0.688 37.453 38.000 0.236 0.000 1.051 150 I HN 0.284 nan 8.210 nan 0.000 0.413 151 T N -0.141 114.468 114.554 0.091 0.000 2.803 151 T HA -0.164 4.192 4.350 0.011 0.000 0.269 151 T C 1.855 176.559 174.700 0.005 0.000 1.052 151 T CA 1.915 64.041 62.100 0.044 0.000 1.136 151 T CB -0.384 68.490 68.868 0.010 0.000 0.864 151 T HN 0.417 nan 8.240 nan 0.000 0.467 152 T N 1.503 116.043 114.554 -0.024 0.000 2.821 152 T HA 0.021 4.377 4.350 0.011 0.000 0.267 152 T C 1.473 176.067 174.700 -0.176 0.000 1.046 152 T CA 0.705 62.713 62.100 -0.153 0.000 1.139 152 T CB -0.340 68.409 68.868 -0.199 0.000 0.871 152 T HN 0.240 nan 8.240 nan 0.000 0.454 153 F N 1.348 121.214 119.950 -0.140 0.000 2.325 153 F HA 0.215 4.747 4.527 0.007 0.000 0.299 153 F C 2.453 178.099 175.800 -0.257 0.000 1.090 153 F CA 0.120 58.006 58.000 -0.189 0.000 1.392 153 F CB -0.392 38.617 39.000 0.016 0.000 1.053 153 F HN -0.003 nan 8.300 nan 0.000 0.521 154 R N -0.390 120.161 120.500 0.085 0.000 2.057 154 R HA -0.084 4.262 4.340 0.011 0.000 0.224 154 R C 2.332 178.583 176.300 -0.081 0.000 1.136 154 R CA 1.892 58.035 56.100 0.072 0.000 0.968 154 R CB -0.336 30.024 30.300 0.100 0.000 0.863 154 R HN 0.325 nan 8.270 nan 0.000 0.433 155 T N -3.936 110.549 114.554 -0.115 0.000 3.031 155 T HA 0.166 4.523 4.350 0.011 0.000 0.254 155 T C 1.397 175.948 174.700 -0.247 0.000 1.060 155 T CA 0.743 62.759 62.100 -0.139 0.000 1.135 155 T CB 0.421 69.243 68.868 -0.077 0.000 0.896 155 T HN 0.407 nan 8.240 nan 0.000 0.472 156 G N 1.567 110.164 108.800 -0.339 0.000 2.148 156 G HA2 -0.224 3.742 3.960 0.011 0.000 0.254 156 G HA3 -0.224 3.742 3.960 0.011 0.000 0.254 156 G C 0.287 174.954 174.900 -0.388 0.000 0.981 156 G CA 0.828 45.682 45.100 -0.410 0.000 0.670 156 G HN 1.241 nan 8.290 nan 0.000 0.528 157 T N -4.239 110.120 114.554 -0.326 0.000 2.927 157 T HA 0.596 4.953 4.350 0.011 0.000 0.286 157 T C 0.481 174.995 174.700 -0.310 0.000 1.040 157 T CA -0.392 61.541 62.100 -0.277 0.000 1.010 157 T CB 1.503 70.319 68.868 -0.087 0.000 1.177 157 T HN 0.283 nan 8.240 nan 0.000 0.546 158 W N -0.145 121.174 121.300 0.033 0.000 3.239 158 W HA 0.256 4.922 4.660 0.009 0.000 0.348 158 W C 1.017 177.614 176.519 0.130 0.000 1.183 158 W CA -0.569 56.838 57.345 0.103 0.000 1.819 158 W CB 0.111 29.610 29.460 0.065 0.000 1.091 158 W HN 0.706 nan 8.180 nan 0.000 0.629 159 D N 0.943 121.479 120.400 0.227 0.000 2.203 159 D HA -0.231 4.415 4.640 0.011 0.000 0.199 159 D C 2.173 178.530 176.300 0.094 0.000 0.997 159 D CA 1.744 55.826 54.000 0.137 0.000 0.863 159 D CB -0.461 40.378 40.800 0.065 0.000 0.928 159 D HN 0.220 nan 8.370 nan 0.000 0.458 160 A N -0.570 122.293 122.820 0.072 0.000 2.121 160 A HA -0.136 4.191 4.320 0.011 0.000 0.218 160 A C 1.470 178.897 177.584 -0.262 0.000 1.154 160 A CA 0.822 52.792 52.037 -0.112 0.000 0.679 160 A CB -0.499 18.381 19.000 -0.200 0.000 0.795 160 A HN 0.284 nan 8.150 nan 0.000 0.458 161 Y N -1.010 119.363 120.300 0.122 0.000 2.481 161 Y HA 0.187 4.743 4.550 0.009 0.000 0.258 161 Y C 1.996 177.930 175.900 0.056 0.000 1.103 161 Y CA 0.666 58.822 58.100 0.093 0.000 1.287 161 Y CB 0.334 38.867 38.460 0.121 0.000 1.108 161 Y HN 0.141 nan 8.280 nan 0.000 0.529 162 K N 0.209 120.722 120.400 0.188 0.000 2.393 162 K HA 0.088 4.414 4.320 0.011 0.000 0.193 162 K C -0.070 176.567 176.600 0.061 0.000 1.026 162 K CA 0.269 56.623 56.287 0.112 0.000 1.064 162 K CB 0.097 32.668 32.500 0.118 0.000 0.833 162 K HN 0.214 nan 8.250 nan 0.000 0.521 163 N N 1.285 120.010 118.700 0.040 0.000 2.851 163 N HA 0.263 5.010 4.740 0.011 0.000 0.248 163 N C -1.293 174.215 175.510 -0.003 0.000 1.221 163 N CA -0.115 52.945 53.050 0.016 0.000 0.847 163 N CB 0.712 39.205 38.487 0.010 0.000 1.150 163 N HN -0.070 nan 8.380 nan 0.000 0.507 164 L N 0.000 121.224 121.223 0.002 0.000 2.949 164 L HA 0.000 4.346 4.340 0.011 0.000 0.249 164 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 164 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502