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 3fi5_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRWCALI 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 0.000 175.872 176.300 -0.713 0.000 1.140 1 M CA 0.000 54.758 55.300 -0.903 0.000 0.988 1 M CB 0.000 32.061 32.600 -0.898 0.000 1.302 2 N N 0.245 118.707 118.700 -0.396 0.000 2.502 2 N HA 0.483 5.223 4.740 -0.000 0.000 0.280 2 N C 0.278 175.661 175.510 -0.212 0.000 1.223 2 N CA -0.742 52.208 53.050 -0.167 0.000 0.966 2 N CB 0.937 39.421 38.487 -0.005 0.000 1.203 2 N HN 0.810 nan 8.380 nan 0.000 0.565 3 I N -0.566 119.900 120.570 -0.173 0.000 2.335 3 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 3 I C 1.145 177.035 176.117 -0.379 0.000 1.129 3 I CA 1.290 62.392 61.300 -0.330 0.000 1.402 3 I CB -0.557 37.132 38.000 -0.518 0.000 1.069 3 I HN 0.608 nan 8.210 nan 0.000 0.424 4 F N 0.941 120.785 119.950 -0.177 0.000 2.113 4 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 4 F C 2.484 178.300 175.800 0.026 0.000 1.103 4 F CA 1.786 59.755 58.000 -0.050 0.000 1.248 4 F CB -0.775 38.188 39.000 -0.062 0.000 0.999 4 F HN 0.093 nan 8.300 nan 0.000 0.475 5 E N -0.068 120.176 120.200 0.073 0.000 2.110 5 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 5 E C 2.197 178.711 176.600 -0.144 0.000 0.988 5 E CA 1.294 57.663 56.400 -0.051 0.000 0.804 5 E CB -0.287 29.324 29.700 -0.148 0.000 0.745 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.658 120.083 119.600 -0.292 0.000 2.086 6 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 6 M C 2.085 178.251 176.300 -0.224 0.000 1.067 6 M CA 1.544 56.582 55.300 -0.438 0.000 1.116 6 M CB -0.003 32.261 32.600 -0.561 0.000 1.348 6 M HN 0.141 nan 8.290 nan 0.000 0.407 7 L N -0.432 120.694 121.223 -0.162 0.000 2.141 7 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 7 L C 2.585 179.379 176.870 -0.126 0.000 1.094 7 L CA 1.019 55.772 54.840 -0.144 0.000 0.763 7 L CB -0.495 41.432 42.059 -0.218 0.000 0.908 7 L HN 0.315 nan 8.230 nan 0.000 0.437 8 R N -0.085 120.358 120.500 -0.094 0.000 2.096 8 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 8 R C 2.241 178.494 176.300 -0.079 0.000 1.127 8 R CA 1.280 57.282 56.100 -0.163 0.000 0.968 8 R CB -0.351 29.884 30.300 -0.108 0.000 0.861 8 R HN 0.349 nan 8.270 nan 0.000 0.440 9 I N 0.862 121.427 120.570 -0.009 0.000 2.226 9 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 9 I C 1.530 177.687 176.117 0.067 0.000 1.100 9 I CA 1.265 62.599 61.300 0.057 0.000 1.374 9 I CB -0.190 37.920 38.000 0.184 0.000 1.057 9 I HN 0.081 nan 8.210 nan 0.000 0.413 10 D N 0.224 120.678 120.400 0.090 0.000 2.194 10 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 10 D C 1.992 178.323 176.300 0.052 0.000 0.964 10 D CA 1.022 55.081 54.000 0.099 0.000 0.846 10 D CB 0.035 40.922 40.800 0.145 0.000 0.962 10 D HN 0.353 nan 8.370 nan 0.000 0.490 11 E N -0.145 120.057 120.200 0.003 0.000 2.447 11 E HA 0.243 4.593 4.350 -0.000 0.000 0.204 11 E C 1.345 177.927 176.600 -0.029 0.000 0.977 11 E CA 0.388 56.805 56.400 0.028 0.000 0.950 11 E CB 1.156 30.888 29.700 0.053 0.000 0.975 11 E HN 0.154 nan 8.360 nan 0.000 0.496 12 G N 1.924 110.677 108.800 -0.078 0.000 2.645 12 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.246 12 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.246 12 G C -0.786 174.040 174.900 -0.124 0.000 1.322 12 G CA -0.016 45.023 45.100 -0.101 0.000 0.898 12 G HN 0.198 nan 8.290 nan 0.000 0.573 13 L N 0.401 121.554 121.223 -0.116 0.000 2.476 13 L HA 0.832 5.172 4.340 -0.000 0.000 0.269 13 L C -0.379 176.439 176.870 -0.088 0.000 0.965 13 L CA -0.773 54.011 54.840 -0.092 0.000 0.845 13 L CB 1.735 43.743 42.059 -0.085 0.000 1.259 13 L HN 0.842 nan 8.230 nan 0.000 0.403 14 R N 5.948 126.419 120.500 -0.049 0.000 2.513 14 R HA 0.448 4.788 4.340 -0.000 0.000 0.301 14 R C -0.039 176.300 176.300 0.064 0.000 0.968 14 R CA -0.670 55.408 56.100 -0.036 0.000 0.872 14 R CB 1.486 31.700 30.300 -0.144 0.000 1.177 14 R HN 0.796 nan 8.270 nan 0.000 0.444 15 L N 0.900 122.150 121.223 0.045 0.000 2.446 15 L HA 0.092 4.432 4.340 -0.000 0.000 0.219 15 L C 0.248 177.167 176.870 0.081 0.000 1.116 15 L CA 1.001 55.875 54.840 0.056 0.000 0.844 15 L CB -0.119 41.958 42.059 0.029 0.000 0.970 15 L HN 0.368 nan 8.230 nan 0.000 0.457 16 K N 0.250 120.712 120.400 0.104 0.000 2.166 16 K HA 0.494 4.814 4.320 -0.000 0.000 0.245 16 K C -0.420 176.303 176.600 0.206 0.000 0.967 16 K CA -0.874 55.485 56.287 0.119 0.000 0.863 16 K CB 1.985 34.541 32.500 0.094 0.000 1.107 16 K HN -0.154 nan 8.250 nan 0.000 0.436 17 I N 2.843 123.509 120.570 0.159 0.000 2.683 17 I HA -0.044 4.126 4.170 -0.000 0.000 0.286 17 I C -0.275 176.001 176.117 0.265 0.000 1.175 17 I CA 0.284 61.685 61.300 0.167 0.000 1.429 17 I CB -0.242 37.801 38.000 0.072 0.000 1.371 17 I HN 0.595 nan 8.210 nan 0.000 0.569 18 Y N 4.302 124.692 120.300 0.150 0.000 2.669 18 Y HA 0.654 5.204 4.550 -0.000 0.000 0.335 18 Y C -1.088 174.900 175.900 0.148 0.000 1.116 18 Y CA -1.559 56.621 58.100 0.133 0.000 1.081 18 Y CB 0.949 39.458 38.460 0.083 0.000 1.297 18 Y HN 0.241 nan 8.280 nan 0.000 0.484 19 K N 2.273 122.774 120.400 0.170 0.000 2.185 19 K HA 0.197 4.517 4.320 -0.000 0.000 0.269 19 K C -0.942 175.704 176.600 0.076 0.000 0.987 19 K CA -0.844 55.435 56.287 -0.012 0.000 0.865 19 K CB 1.083 33.546 32.500 -0.061 0.000 1.090 19 K HN 0.812 nan 8.250 nan 0.000 0.450 20 D N 0.814 121.195 120.400 -0.033 0.000 2.356 20 D HA -0.084 4.556 4.640 -0.000 0.000 0.258 20 D C 1.157 177.473 176.300 0.026 0.000 1.279 20 D CA -0.172 53.876 54.000 0.081 0.000 1.016 20 D CB 0.059 40.900 40.800 0.069 0.000 1.107 20 D HN 0.554 nan 8.370 nan 0.000 0.544 21 T N -3.180 111.400 114.554 0.043 0.000 2.929 21 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 21 T C 1.050 175.698 174.700 -0.087 0.000 1.085 21 T CA 0.857 62.956 62.100 -0.002 0.000 1.125 21 T CB -0.264 68.621 68.868 0.028 0.000 0.874 21 T HN 0.437 nan 8.240 nan 0.000 0.494 22 E N 0.989 121.086 120.200 -0.171 0.000 2.474 22 E HA 0.240 4.590 4.350 -0.000 0.000 0.194 22 E C 1.647 177.877 176.600 -0.616 0.000 1.041 22 E CA 0.551 56.714 56.400 -0.395 0.000 0.874 22 E CB 0.068 29.455 29.700 -0.521 0.000 0.914 22 E HN 0.737 nan 8.360 nan 0.000 0.498 23 G N 1.166 109.715 108.800 -0.419 0.000 2.141 23 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.231 23 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.231 23 G C -0.122 174.538 174.900 -0.399 0.000 0.984 23 G CA -0.167 44.710 45.100 -0.372 0.000 0.660 23 G HN 0.297 nan 8.290 nan 0.000 0.525 24 Y N -0.359 119.821 120.300 -0.200 0.000 2.310 24 Y HA 0.540 5.090 4.550 -0.000 0.000 0.326 24 Y C 0.811 176.548 175.900 -0.271 0.000 1.151 24 Y CA -1.492 56.459 58.100 -0.248 0.000 1.195 24 Y CB 0.687 39.070 38.460 -0.129 0.000 1.210 24 Y HN 0.139 nan 8.280 nan 0.000 0.483 25 Y N 1.860 122.203 120.300 0.071 0.000 2.650 25 Y HA 0.121 4.671 4.550 0.000 0.000 0.331 25 Y C 0.510 176.321 175.900 -0.149 0.000 1.165 25 Y CA 0.017 58.084 58.100 -0.055 0.000 1.473 25 Y CB 0.038 38.485 38.460 -0.021 0.000 1.224 25 Y HN 0.506 nan 8.280 nan 0.000 0.533 26 T N 4.544 118.983 114.554 -0.190 0.000 2.864 26 T HA 0.744 5.094 4.350 -0.000 0.000 0.299 26 T C -1.145 173.326 174.700 -0.382 0.000 1.166 26 T CA -0.751 61.118 62.100 -0.384 0.000 1.007 26 T CB 2.153 70.599 68.868 -0.703 0.000 1.219 26 T HN 0.530 nan 8.240 nan 0.000 0.506 27 I N -0.579 119.966 120.570 -0.042 0.000 3.066 27 I HA 0.548 4.718 4.170 -0.000 0.000 0.307 27 I C 0.547 176.867 176.117 0.339 0.000 1.366 27 I CA 0.272 61.712 61.300 0.233 0.000 0.972 27 I CB 1.603 39.705 38.000 0.170 0.000 1.307 27 I HN 0.922 nan 8.210 nan 0.000 0.470 28 G N 4.453 113.433 108.800 0.299 0.000 2.561 28 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.289 28 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.289 28 G C -0.102 174.907 174.900 0.183 0.000 1.169 28 G CA 0.358 45.573 45.100 0.192 0.000 0.980 28 G HN 0.736 nan 8.290 nan 0.000 0.550 29 I N 2.727 123.378 120.570 0.134 0.000 2.325 29 I HA 0.472 4.642 4.170 -0.000 0.000 0.285 29 I C 1.396 177.691 176.117 0.296 0.000 1.128 29 I CA 0.712 62.027 61.300 0.025 0.000 1.261 29 I CB 0.178 37.898 38.000 -0.466 0.000 1.529 29 I HN 1.763 nan 8.210 nan 0.000 0.557 30 G N 2.782 111.806 108.800 0.374 0.000 2.249 30 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.273 30 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.273 30 G C 0.102 175.186 174.900 0.307 0.000 1.036 30 G CA 0.025 45.378 45.100 0.422 0.000 0.824 30 G HN 0.759 nan 8.290 nan 0.000 0.504 31 H N -0.385 118.789 119.070 0.173 0.000 2.911 31 H HA 0.523 5.079 4.556 -0.000 0.000 0.273 31 H C 0.682 176.009 175.328 -0.002 0.000 1.157 31 H CA -0.864 55.221 56.048 0.062 0.000 1.402 31 H CB 0.429 30.245 29.762 0.089 0.000 1.463 31 H HN 0.376 nan 8.280 nan 0.000 0.475 32 L N 5.562 126.551 121.223 -0.390 0.000 2.499 32 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 32 L C -0.108 176.525 176.870 -0.395 0.000 1.195 32 L CA 0.544 55.201 54.840 -0.304 0.000 0.882 32 L CB 0.257 42.171 42.059 -0.242 0.000 1.133 32 L HN 0.874 nan 8.230 nan 0.000 0.483 33 L N 3.102 124.238 121.223 -0.146 0.000 2.286 33 L HA 0.262 4.602 4.340 -0.000 0.000 0.203 33 L C 0.777 177.618 176.870 -0.048 0.000 1.068 33 L CA 0.736 55.548 54.840 -0.047 0.000 0.811 33 L CB 0.063 42.153 42.059 0.052 0.000 0.989 33 L HN 0.821 nan 8.230 nan 0.000 0.467 34 T N -2.009 112.523 114.554 -0.037 0.000 2.831 34 T HA 0.166 4.516 4.350 -0.000 0.000 0.333 34 T C -0.563 174.061 174.700 -0.128 0.000 1.684 34 T CA -0.639 61.425 62.100 -0.061 0.000 1.049 34 T CB 1.383 70.257 68.868 0.011 0.000 1.518 34 T HN -0.031 nan 8.240 nan 0.000 0.491 35 K N 0.962 121.207 120.400 -0.258 0.000 2.404 35 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 35 K C 0.869 177.402 176.600 -0.112 0.000 1.023 35 K CA -0.103 55.885 56.287 -0.499 0.000 1.094 35 K CB 0.353 32.446 32.500 -0.678 0.000 0.841 35 K HN 0.440 nan 8.250 nan 0.000 0.523 36 S N 1.752 117.455 115.700 0.005 0.000 2.568 36 S HA 0.071 4.541 4.470 -0.000 0.000 0.282 36 S C -1.786 172.928 174.600 0.191 0.000 1.338 36 S CA -1.327 56.924 58.200 0.085 0.000 1.045 36 S CB 0.717 63.964 63.200 0.078 0.000 0.873 36 S HN -0.042 nan 8.310 nan 0.000 0.516 37 P HA 0.058 nan 4.420 nan 0.000 0.229 37 P C 0.088 177.588 177.300 0.332 0.000 1.160 37 P CA 0.283 63.498 63.100 0.191 0.000 0.777 37 P CB 0.026 31.793 31.700 0.111 0.000 0.814 38 S N 0.370 116.214 115.700 0.240 0.000 2.430 38 S HA 0.117 4.587 4.470 -0.000 0.000 0.282 38 S C 1.143 175.752 174.600 0.016 0.000 1.186 38 S CA -0.657 57.624 58.200 0.134 0.000 1.060 38 S CB -0.279 62.956 63.200 0.057 0.000 0.966 38 S HN -0.135 nan 8.310 nan 0.000 0.501 39 L N 6.331 127.464 121.223 -0.151 0.000 2.079 39 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 39 L C 1.995 178.674 176.870 -0.320 0.000 1.081 39 L CA 2.316 56.808 54.840 -0.581 0.000 0.752 39 L CB -1.244 40.589 42.059 -0.377 0.000 0.896 39 L HN 0.935 nan 8.230 nan 0.000 0.433 40 N N -0.788 117.824 118.700 -0.148 0.000 2.061 40 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 40 N C 1.880 177.342 175.510 -0.081 0.000 1.030 40 N CA 1.666 54.663 53.050 -0.090 0.000 0.856 40 N CB -0.223 38.237 38.487 -0.044 0.000 1.023 40 N HN 0.479 nan 8.380 nan 0.000 0.424 41 A N 0.407 123.190 122.820 -0.062 0.000 1.902 41 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 41 A C 2.389 179.944 177.584 -0.049 0.000 1.181 41 A CA 1.779 53.795 52.037 -0.034 0.000 0.623 41 A CB -1.254 17.747 19.000 0.002 0.000 0.818 41 A HN 0.538 nan 8.150 nan 0.000 0.443 42 A N -0.149 122.607 122.820 -0.106 0.000 1.877 42 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 42 A C 2.115 179.646 177.584 -0.088 0.000 1.186 42 A CA 1.885 53.858 52.037 -0.107 0.000 0.620 42 A CB -0.461 18.365 19.000 -0.290 0.000 0.822 42 A HN 0.546 nan 8.150 nan 0.000 0.443 43 K N -0.413 119.914 120.400 -0.121 0.000 2.097 43 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 43 K C 2.427 179.004 176.600 -0.038 0.000 1.049 43 K CA 1.334 57.577 56.287 -0.074 0.000 0.933 43 K CB -0.199 32.252 32.500 -0.082 0.000 0.717 43 K HN 0.480 nan 8.250 nan 0.000 0.442 44 S N 0.949 116.627 115.700 -0.037 0.000 2.383 44 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 44 S C 1.809 176.405 174.600 -0.006 0.000 1.026 44 S CA 1.137 59.326 58.200 -0.019 0.000 0.981 44 S CB -0.049 63.140 63.200 -0.018 0.000 0.818 44 S HN 0.184 nan 8.310 nan 0.000 0.472 45 E N 0.907 121.106 120.200 -0.002 0.000 2.072 45 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 45 E C 2.075 178.697 176.600 0.037 0.000 0.985 45 E CA 0.820 57.232 56.400 0.020 0.000 0.801 45 E CB -0.657 29.058 29.700 0.024 0.000 0.750 45 E HN 0.501 nan 8.360 nan 0.000 0.452 46 L N 1.923 123.164 121.223 0.029 0.000 2.017 46 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 46 L C 1.504 178.381 176.870 0.012 0.000 1.073 46 L CA 1.974 56.834 54.840 0.033 0.000 0.745 46 L CB -0.573 41.499 42.059 0.022 0.000 0.894 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.295 120.107 120.400 0.003 0.000 2.149 47 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 47 D C 2.136 178.436 176.300 0.001 0.000 0.990 47 D CA 1.442 55.441 54.000 -0.001 0.000 0.839 47 D CB -0.135 40.662 40.800 -0.005 0.000 0.948 47 D HN 0.427 nan 8.370 nan 0.000 0.460 48 K N 0.447 120.850 120.400 0.005 0.000 2.097 48 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 48 K C 1.930 178.534 176.600 0.007 0.000 1.050 48 K CA 1.161 57.452 56.287 0.007 0.000 0.938 48 K CB 0.006 32.512 32.500 0.010 0.000 0.718 48 K HN 0.040 nan 8.250 nan 0.000 0.442 49 A N 0.811 123.638 122.820 0.011 0.000 1.968 49 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 49 A C 1.830 179.400 177.584 -0.024 0.000 1.169 49 A CA 0.940 52.975 52.037 -0.003 0.000 0.638 49 A CB -0.144 18.853 19.000 -0.005 0.000 0.812 49 A HN 0.274 nan 8.150 nan 0.000 0.446 50 I N -2.064 118.495 120.570 -0.018 0.000 3.081 50 I HA 0.172 4.342 4.170 -0.000 0.000 0.274 50 I C 1.772 177.883 176.117 -0.010 0.000 1.178 50 I CA 1.345 62.633 61.300 -0.019 0.000 1.460 50 I CB -1.098 36.892 38.000 -0.016 0.000 1.137 50 I HN 0.494 nan 8.210 nan 0.000 0.443 51 G N 2.665 111.462 108.800 -0.006 0.000 2.131 51 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 51 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 51 G C 0.352 175.250 174.900 -0.004 0.000 0.990 51 G CA 0.353 45.450 45.100 -0.004 0.000 0.671 51 G HN 0.575 nan 8.290 nan 0.000 0.521 52 R N -1.842 118.655 120.500 -0.004 0.000 2.752 52 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 52 R C -0.852 175.446 176.300 -0.004 0.000 1.026 52 R CA -0.977 55.121 56.100 -0.003 0.000 0.901 52 R CB 0.273 30.572 30.300 -0.003 0.000 1.243 52 R HN 0.058 nan 8.270 nan 0.000 0.463 53 N N 0.782 119.480 118.700 -0.004 0.000 2.402 53 N HA 0.078 4.818 4.740 -0.000 0.000 0.259 53 N C -0.148 175.360 175.510 -0.003 0.000 1.167 53 N CA -0.429 52.618 53.050 -0.005 0.000 0.949 53 N CB 0.275 38.759 38.487 -0.005 0.000 1.212 53 N HN 0.627 nan 8.380 nan 0.000 0.493 54 C N 2.046 121.344 119.300 -0.003 0.000 2.563 54 C HA 0.037 4.497 4.460 -0.000 0.000 0.268 54 C C 0.818 175.807 174.990 -0.001 0.000 1.365 54 C CA 0.122 59.140 59.018 -0.000 0.000 1.754 54 C CB -1.773 25.969 27.740 0.002 0.000 1.932 54 C HN 0.939 nan 8.230 nan 0.000 0.536 55 N N 0.688 119.384 118.700 -0.006 0.000 2.701 55 N HA -0.126 4.614 4.740 -0.000 0.000 0.252 55 N C 0.577 176.083 175.510 -0.007 0.000 1.002 55 N CA 1.222 54.266 53.050 -0.010 0.000 0.758 55 N CB -1.916 36.567 38.487 -0.007 0.000 0.937 55 N HN 0.955 nan 8.380 nan 0.000 0.538 56 G N -3.544 105.252 108.800 -0.007 0.000 2.148 56 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.254 56 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.254 56 G C -0.176 174.738 174.900 0.025 0.000 0.981 56 G CA 0.247 45.347 45.100 0.001 0.000 0.670 56 G HN 1.092 nan 8.290 nan 0.000 0.528 57 V N 1.542 121.469 119.914 0.022 0.000 2.686 57 V HA 0.786 4.906 4.120 -0.000 0.000 0.306 57 V C 0.403 176.511 176.094 0.024 0.000 1.065 57 V CA -0.402 61.915 62.300 0.029 0.000 0.894 57 V CB 1.954 33.790 31.823 0.022 0.000 1.004 57 V HN 0.740 nan 8.190 nan 0.000 0.424 58 I N 0.938 121.526 120.570 0.031 0.000 3.239 58 I HA 0.898 5.068 4.170 -0.000 0.000 0.314 58 I C 0.174 176.303 176.117 0.020 0.000 1.126 58 I CA -0.683 60.630 61.300 0.023 0.000 0.973 58 I CB 2.549 40.563 38.000 0.024 0.000 1.252 58 I HN 0.642 nan 8.210 nan 0.000 0.463 59 T N -1.404 113.158 114.554 0.014 0.000 2.912 59 T HA 0.313 4.663 4.350 -0.000 0.000 0.280 59 T C 0.758 175.466 174.700 0.013 0.000 0.989 59 T CA -0.530 61.576 62.100 0.011 0.000 0.995 59 T CB 1.895 70.766 68.868 0.006 0.000 1.077 59 T HN 0.898 nan 8.240 nan 0.000 0.531 60 K N 0.123 120.528 120.400 0.008 0.000 2.063 60 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 60 K C 1.471 178.081 176.600 0.016 0.000 1.048 60 K CA 1.894 58.186 56.287 0.008 0.000 0.928 60 K CB -0.354 32.145 32.500 -0.000 0.000 0.713 60 K HN 0.599 nan 8.250 nan 0.000 0.442 61 D N 0.747 121.153 120.400 0.011 0.000 2.123 61 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 61 D C 1.727 178.040 176.300 0.020 0.000 0.992 61 D CA 1.268 55.276 54.000 0.013 0.000 0.833 61 D CB -0.058 40.745 40.800 0.004 0.000 0.954 61 D HN 0.387 nan 8.370 nan 0.000 0.455 62 E N 0.392 120.601 120.200 0.015 0.000 2.106 62 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 62 E C 2.097 178.710 176.600 0.022 0.000 0.984 62 E CA 0.924 57.331 56.400 0.011 0.000 0.806 62 E CB -0.033 29.669 29.700 0.003 0.000 0.750 62 E HN 0.192 nan 8.360 nan 0.000 0.458 63 A N 1.533 124.375 122.820 0.036 0.000 1.902 63 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 63 A C 1.996 179.652 177.584 0.120 0.000 1.181 63 A CA 1.293 53.366 52.037 0.061 0.000 0.623 63 A CB -0.281 18.747 19.000 0.047 0.000 0.818 63 A HN 0.078 nan 8.150 nan 0.000 0.443 64 E N -0.270 119.999 120.200 0.115 0.000 2.150 64 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 64 E C 1.972 178.683 176.600 0.184 0.000 0.985 64 E CA 1.196 57.714 56.400 0.196 0.000 0.814 64 E CB -0.236 29.537 29.700 0.121 0.000 0.752 64 E HN 0.755 nan 8.360 nan 0.000 0.466 65 K N 1.104 121.561 120.400 0.095 0.000 2.002 65 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 65 K C 2.328 178.973 176.600 0.075 0.000 1.048 65 K CA 0.964 57.287 56.287 0.060 0.000 0.930 65 K CB -0.157 32.355 32.500 0.020 0.000 0.714 65 K HN 0.029 nan 8.250 nan 0.000 0.438 66 L N 0.302 121.556 121.223 0.051 0.000 2.042 66 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 66 L C 2.561 179.556 176.870 0.209 0.000 1.076 66 L CA 1.193 56.035 54.840 0.004 0.000 0.749 66 L CB -0.618 41.323 42.059 -0.196 0.000 0.893 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.682 121.714 119.950 0.136 0.000 2.095 67 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 67 F C 2.424 178.409 175.800 0.308 0.000 1.104 67 F CA 1.628 59.789 58.000 0.268 0.000 1.232 67 F CB -0.525 38.613 39.000 0.230 0.000 0.987 67 F HN 0.127 nan 8.300 nan 0.000 0.475 68 N N 0.392 119.182 118.700 0.150 0.000 2.244 68 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 68 N C 1.822 177.379 175.510 0.079 0.000 1.016 68 N CA 1.331 54.435 53.050 0.090 0.000 0.866 68 N CB -0.553 37.958 38.487 0.040 0.000 0.980 68 N HN 0.532 nan 8.380 nan 0.000 0.430 69 Q N 0.399 120.247 119.800 0.081 0.000 2.079 69 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 69 Q C 0.945 176.983 176.000 0.063 0.000 0.974 69 Q CA 1.048 56.888 55.803 0.060 0.000 0.840 69 Q CB 0.030 28.797 28.738 0.049 0.000 0.898 69 Q HN 0.329 nan 8.270 nan 0.000 0.430 70 D N -0.121 120.346 120.400 0.112 0.000 2.149 70 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 70 D C 1.970 178.323 176.300 0.087 0.000 0.972 70 D CA 0.768 54.809 54.000 0.069 0.000 0.835 70 D CB -0.056 40.783 40.800 0.064 0.000 0.966 70 D HN 0.035 nan 8.370 nan 0.000 0.476 71 V N 1.480 121.451 119.914 0.095 0.000 2.358 71 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 71 V C 2.243 178.278 176.094 -0.098 0.000 1.047 71 V CA 1.707 63.957 62.300 -0.083 0.000 1.035 71 V CB -0.399 31.071 31.823 -0.588 0.000 0.658 71 V HN 0.216 nan 8.190 nan 0.000 0.452 72 D N 0.538 120.914 120.400 -0.040 0.000 2.116 72 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 72 D C 2.151 178.441 176.300 -0.018 0.000 0.998 72 D CA 1.903 55.892 54.000 -0.018 0.000 0.836 72 D CB 0.140 40.950 40.800 0.016 0.000 0.951 72 D HN 0.398 nan 8.370 nan 0.000 0.449 73 A N 1.012 123.826 122.820 -0.010 0.000 1.902 73 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 73 A C 2.474 180.045 177.584 -0.022 0.000 1.181 73 A CA 2.457 54.484 52.037 -0.016 0.000 0.623 73 A CB -0.841 18.145 19.000 -0.024 0.000 0.818 73 A HN 0.370 nan 8.150 nan 0.000 0.443 74 A N -0.602 122.204 122.820 -0.022 0.000 1.877 74 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 74 A C 2.247 179.823 177.584 -0.014 0.000 1.186 74 A CA 1.803 53.834 52.037 -0.011 0.000 0.620 74 A CB -0.970 18.050 19.000 0.035 0.000 0.822 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 V N 0.368 120.253 119.914 -0.049 0.000 2.295 75 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 75 V C 2.658 178.778 176.094 0.043 0.000 1.049 75 V CA 2.284 64.574 62.300 -0.017 0.000 1.024 75 V CB -0.825 30.945 31.823 -0.089 0.000 0.648 75 V HN 0.542 nan 8.190 nan 0.000 0.447 76 R N 0.156 120.663 120.500 0.011 0.000 2.115 76 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 76 R C 2.447 178.745 176.300 -0.004 0.000 1.111 76 R CA 1.279 57.381 56.100 0.004 0.000 0.976 76 R CB -0.803 29.498 30.300 0.001 0.000 0.870 76 R HN 0.590 nan 8.270 nan 0.000 0.445 77 G N 1.690 110.490 108.800 0.000 0.000 2.418 77 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 77 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 77 G C 1.480 176.384 174.900 0.007 0.000 1.158 77 G CA 0.532 45.632 45.100 0.000 0.000 0.771 77 G HN 0.158 nan 8.290 nan 0.000 0.545 78 I N 0.109 120.695 120.570 0.026 0.000 2.226 78 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 78 I C 2.459 178.546 176.117 -0.050 0.000 1.100 78 I CA 0.384 61.705 61.300 0.036 0.000 1.374 78 I CB -0.140 37.952 38.000 0.154 0.000 1.057 78 I HN 0.062 nan 8.210 nan 0.000 0.413 79 L N 0.845 122.003 121.223 -0.110 0.000 2.046 79 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 79 L C 2.546 179.371 176.870 -0.076 0.000 1.077 79 L CA 1.843 56.577 54.840 -0.178 0.000 0.747 79 L CB -1.149 40.809 42.059 -0.168 0.000 0.896 79 L HN 0.368 nan 8.230 nan 0.000 0.432 80 R N -0.991 119.486 120.500 -0.039 0.000 2.246 80 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 80 R C 0.954 177.249 176.300 -0.008 0.000 0.984 80 R CA 0.117 56.206 56.100 -0.019 0.000 1.015 80 R CB -0.352 29.941 30.300 -0.012 0.000 0.930 80 R HN 0.215 nan 8.270 nan 0.000 0.475 81 N N 0.922 119.619 118.700 -0.004 0.000 2.444 81 N HA 0.094 4.834 4.740 -0.000 0.000 0.271 81 N C 0.420 175.938 175.510 0.012 0.000 1.069 81 N CA 0.340 53.394 53.050 0.007 0.000 0.965 81 N CB 1.729 40.224 38.487 0.013 0.000 1.092 81 N HN 0.273 nan 8.380 nan 0.000 0.476 82 A N 4.694 127.521 122.820 0.012 0.000 2.019 82 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 82 A C 1.841 179.436 177.584 0.019 0.000 1.164 82 A CA 1.317 53.362 52.037 0.014 0.000 0.644 82 A CB -0.034 18.972 19.000 0.010 0.000 0.805 82 A HN 0.779 nan 8.150 nan 0.000 0.449 83 K N -0.807 119.607 120.400 0.023 0.000 2.262 83 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 83 K C 1.523 178.145 176.600 0.037 0.000 1.049 83 K CA 0.606 56.909 56.287 0.028 0.000 0.979 83 K CB -0.051 32.469 32.500 0.033 0.000 0.773 83 K HN 0.448 nan 8.250 nan 0.000 0.474 84 L N 0.624 121.872 121.223 0.041 0.000 2.253 84 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 84 L C 2.472 179.390 176.870 0.079 0.000 1.078 84 L CA 0.368 55.244 54.840 0.059 0.000 0.805 84 L CB -0.260 41.833 42.059 0.057 0.000 0.963 84 L HN 0.006 nan 8.230 nan 0.000 0.459 85 K N 1.140 121.575 120.400 0.058 0.000 2.020 85 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 85 K C -0.429 176.247 176.600 0.127 0.000 1.050 85 K CA 1.859 58.197 56.287 0.086 0.000 0.929 85 K CB -1.140 31.386 32.500 0.043 0.000 0.714 85 K HN 0.159 nan 8.250 nan 0.000 0.443 86 P HA -0.093 nan 4.420 nan 0.000 0.218 86 P C 1.535 178.853 177.300 0.031 0.000 1.148 86 P CA 0.821 63.943 63.100 0.036 0.000 0.822 86 P CB 0.049 31.759 31.700 0.016 0.000 0.784 87 V N -0.977 118.972 119.914 0.058 0.000 2.358 87 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 87 V C 2.374 178.519 176.094 0.085 0.000 1.047 87 V CA 1.762 64.103 62.300 0.068 0.000 1.035 87 V CB -1.569 30.304 31.823 0.082 0.000 0.658 87 V HN 0.088 nan 8.190 nan 0.000 0.452 88 Y N 1.587 121.852 120.300 -0.058 0.000 2.207 88 Y HA -0.274 4.276 4.550 -0.000 0.000 0.287 88 Y C 2.214 177.976 175.900 -0.231 0.000 1.156 88 Y CA 2.055 60.028 58.100 -0.212 0.000 1.182 88 Y CB -0.386 37.867 38.460 -0.345 0.000 0.979 88 Y HN 0.281 nan 8.280 nan 0.000 0.521 89 D N -0.370 119.820 120.400 -0.350 0.000 2.263 89 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 89 D C 1.879 178.026 176.300 -0.256 0.000 0.971 89 D CA 1.388 55.138 54.000 -0.416 0.000 0.867 89 D CB -0.012 40.680 40.800 -0.181 0.000 0.929 89 D HN 0.374 nan 8.370 nan 0.000 0.492 90 S N -0.502 115.125 115.700 -0.120 0.000 2.548 90 S HA 0.160 4.630 4.470 -0.000 0.000 0.215 90 S C 0.839 175.511 174.600 0.121 0.000 0.976 90 S CA -0.173 58.030 58.200 0.004 0.000 0.908 90 S CB 0.664 63.885 63.200 0.035 0.000 0.781 90 S HN 0.152 nan 8.310 nan 0.000 0.519 91 L N 3.047 124.284 121.223 0.023 0.000 2.295 91 L HA 0.404 4.744 4.340 -0.000 0.000 0.285 91 L C 0.078 176.936 176.870 -0.020 0.000 1.035 91 L CA -1.008 53.883 54.840 0.085 0.000 0.806 91 L CB 1.011 43.165 42.059 0.158 0.000 1.214 91 L HN 0.157 nan 8.230 nan 0.000 0.426 92 D N 2.246 122.643 120.400 -0.005 0.000 2.356 92 D HA 0.164 4.804 4.640 -0.000 0.000 0.258 92 D C 1.121 177.454 176.300 0.054 0.000 1.279 92 D CA -0.024 53.968 54.000 -0.013 0.000 1.016 92 D CB 0.676 41.452 40.800 -0.041 0.000 1.107 92 D HN 0.484 nan 8.370 nan 0.000 0.544 93 A N -0.528 122.334 122.820 0.070 0.000 1.908 93 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 93 A C 2.281 179.918 177.584 0.089 0.000 1.181 93 A CA 1.899 54.030 52.037 0.157 0.000 0.627 93 A CB -1.062 18.023 19.000 0.142 0.000 0.818 93 A HN 0.376 nan 8.150 nan 0.000 0.445 94 V N -0.191 119.671 119.914 -0.086 0.000 2.323 94 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 94 V C 2.583 178.446 176.094 -0.385 0.000 1.041 94 V CA 2.099 64.174 62.300 -0.377 0.000 1.025 94 V CB -0.801 30.641 31.823 -0.636 0.000 0.656 94 V HN 0.509 nan 8.190 nan 0.000 0.451 95 R N -1.338 119.005 120.500 -0.263 0.000 2.148 95 R HA -0.191 4.149 4.340 -0.000 0.000 0.227 95 R C 2.116 178.425 176.300 0.015 0.000 1.103 95 R CA 1.600 57.572 56.100 -0.214 0.000 0.983 95 R CB -0.377 29.813 30.300 -0.184 0.000 0.874 95 R HN 0.633 nan 8.270 nan 0.000 0.451 96 W N 1.087 122.340 121.300 -0.077 0.000 2.363 96 W HA -0.188 4.471 4.660 -0.000 0.000 0.296 96 W C 1.727 178.224 176.519 -0.037 0.000 1.212 96 W CA 0.165 57.528 57.345 0.029 0.000 1.260 96 W CB -0.688 28.833 29.460 0.102 0.000 1.131 96 W HN 0.016 nan 8.180 nan 0.000 0.530 97 C N 0.471 119.726 119.300 -0.075 0.000 2.425 97 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 97 C C 3.086 177.927 174.990 -0.249 0.000 1.280 97 C CA 1.757 60.650 59.018 -0.208 0.000 1.744 97 C CB -1.652 26.068 27.740 -0.034 0.000 1.989 97 C HN 0.424 nan 8.230 nan 0.000 0.491 98 A N -0.033 122.557 122.820 -0.384 0.000 1.902 98 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 98 A C 2.035 179.406 177.584 -0.353 0.000 1.181 98 A CA 1.675 53.340 52.037 -0.621 0.000 0.623 98 A CB -0.609 17.459 19.000 -1.554 0.000 0.818 98 A HN 0.496 nan 8.150 nan 0.000 0.443 99 L N -0.066 121.133 121.223 -0.039 0.000 2.056 99 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 99 L C 2.219 179.129 176.870 0.067 0.000 1.078 99 L CA 1.576 56.557 54.840 0.236 0.000 0.749 99 L CB -0.409 41.910 42.059 0.434 0.000 0.901 99 L HN 0.436 nan 8.230 nan 0.000 0.433 100 I N -0.250 120.298 120.570 -0.037 0.000 2.208 100 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 100 I C 2.390 178.467 176.117 -0.066 0.000 1.097 100 I CA 1.408 62.633 61.300 -0.126 0.000 1.363 100 I CB -0.665 37.109 38.000 -0.376 0.000 1.051 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.428 120.067 118.700 -0.101 0.000 2.069 101 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 101 N C 1.955 177.493 175.510 0.047 0.000 1.031 101 N CA 1.884 54.910 53.050 -0.041 0.000 0.852 101 N CB -0.135 38.319 38.487 -0.056 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.021 119.552 119.600 -0.045 0.000 2.117 102 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 102 M C 2.216 178.440 176.300 -0.127 0.000 1.065 102 M CA 1.164 56.343 55.300 -0.202 0.000 1.114 102 M CB -0.227 32.112 32.600 -0.434 0.000 1.361 102 M HN -0.039 nan 8.290 nan 0.000 0.408 103 V N -0.249 119.633 119.914 -0.054 0.000 2.427 103 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 103 V C 2.077 178.194 176.094 0.038 0.000 1.051 103 V CA 1.669 63.956 62.300 -0.022 0.000 1.048 103 V CB -0.801 31.023 31.823 0.000 0.000 0.666 103 V HN 0.378 nan 8.190 nan 0.000 0.456 104 F N 0.655 120.572 119.950 -0.055 0.000 2.134 104 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 104 F C 2.577 178.392 175.800 0.025 0.000 1.097 104 F CA 2.295 60.287 58.000 -0.014 0.000 1.264 104 F CB -0.031 38.962 39.000 -0.010 0.000 1.001 104 F HN 0.114 nan 8.300 nan 0.000 0.479 105 Q N -0.389 119.598 119.800 0.312 0.000 2.137 105 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 105 Q C 1.737 177.809 176.000 0.120 0.000 0.960 105 Q CA 1.452 57.412 55.803 0.262 0.000 0.847 105 Q CB 0.089 29.010 28.738 0.305 0.000 0.915 105 Q HN 0.504 nan 8.270 nan 0.000 0.448 106 M N -1.059 118.569 119.600 0.046 0.000 2.304 106 M HA 0.265 4.745 4.480 -0.000 0.000 0.281 106 M C 0.184 176.491 176.300 0.012 0.000 1.014 106 M CA 0.431 55.757 55.300 0.043 0.000 1.054 106 M CB 2.016 34.629 32.600 0.022 0.000 1.551 106 M HN 0.252 nan 8.290 nan 0.000 0.548 107 G N 1.479 110.263 108.800 -0.026 0.000 2.712 107 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 107 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 107 G C 0.040 174.929 174.900 -0.019 0.000 1.321 107 G CA -0.029 45.050 45.100 -0.035 0.000 0.813 107 G HN 0.460 nan 8.290 nan 0.000 0.599 108 E N -0.408 119.782 120.200 -0.017 0.000 2.058 108 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 108 E C 2.419 179.028 176.600 0.015 0.000 0.997 108 E CA 2.188 58.587 56.400 -0.003 0.000 0.801 108 E CB -0.291 29.407 29.700 -0.004 0.000 0.746 108 E HN 0.615 nan 8.360 nan 0.000 0.450 109 T N 0.049 114.613 114.554 0.016 0.000 2.720 109 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 109 T C 1.687 176.425 174.700 0.063 0.000 1.037 109 T CA 1.259 63.377 62.100 0.031 0.000 1.144 109 T CB -0.631 68.248 68.868 0.020 0.000 0.864 109 T HN 0.444 nan 8.240 nan 0.000 0.444 110 G N 0.998 109.842 108.800 0.074 0.000 2.433 110 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 110 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 110 G C 1.708 176.762 174.900 0.257 0.000 1.186 110 G CA 0.844 46.031 45.100 0.146 0.000 0.779 110 G HN 0.434 nan 8.290 nan 0.000 0.543 111 V N 1.724 121.707 119.914 0.114 0.000 2.407 111 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 111 V C 3.299 179.480 176.094 0.145 0.000 1.055 111 V CA 1.812 64.108 62.300 -0.006 0.000 1.049 111 V CB -0.834 30.869 31.823 -0.199 0.000 0.662 111 V HN 0.462 nan 8.190 nan 0.000 0.455 112 A N 0.455 123.337 122.820 0.103 0.000 2.131 112 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 112 A C 2.191 179.850 177.584 0.125 0.000 1.158 112 A CA 1.636 53.728 52.037 0.092 0.000 0.665 112 A CB -0.759 18.275 19.000 0.057 0.000 0.795 112 A HN 0.573 nan 8.150 nan 0.000 0.460 113 G N -2.220 106.690 108.800 0.182 0.000 2.939 113 G HA2 0.218 4.178 3.960 -0.000 0.000 0.210 113 G HA3 0.218 4.178 3.960 -0.000 0.000 0.210 113 G C 0.291 175.254 174.900 0.106 0.000 1.160 113 G CA -0.219 44.951 45.100 0.118 0.000 0.770 113 G HN 0.351 nan 8.290 nan 0.000 0.543 114 F N 2.537 122.484 119.950 -0.005 0.000 2.727 114 F HA 0.183 4.710 4.527 -0.000 0.000 0.349 114 F C 2.063 177.857 175.800 -0.009 0.000 1.172 114 F CA -0.194 57.804 58.000 -0.003 0.000 1.355 114 F CB -0.681 38.304 39.000 -0.024 0.000 1.546 114 F HN -0.062 nan 8.300 nan 0.000 0.596 115 T N -0.548 114.061 114.554 0.092 0.000 2.597 115 T HA -0.320 4.030 4.350 -0.000 0.000 0.267 115 T C 2.148 176.873 174.700 0.042 0.000 1.053 115 T CA 1.994 64.127 62.100 0.054 0.000 1.165 115 T CB -0.218 68.663 68.868 0.020 0.000 0.863 115 T HN 0.336 nan 8.240 nan 0.000 0.427 116 N N 0.520 119.238 118.700 0.030 0.000 2.120 116 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 116 N C 2.044 177.569 175.510 0.026 0.000 1.024 116 N CA 1.445 54.505 53.050 0.018 0.000 0.852 116 N CB -0.475 38.017 38.487 0.008 0.000 1.003 116 N HN 0.227 nan 8.380 nan 0.000 0.424 117 S N 0.217 115.958 115.700 0.068 0.000 2.383 117 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 117 S C 1.978 176.578 174.600 -0.001 0.000 1.026 117 S CA 0.583 58.819 58.200 0.060 0.000 0.981 117 S CB -0.196 63.101 63.200 0.162 0.000 0.818 117 S HN 0.303 nan 8.310 nan 0.000 0.472 118 L N 0.932 122.172 121.223 0.029 0.000 2.017 118 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 118 L C 2.757 179.612 176.870 -0.025 0.000 1.073 118 L CA 1.295 56.132 54.840 -0.005 0.000 0.745 118 L CB -0.440 41.639 42.059 0.033 0.000 0.894 118 L HN 0.225 nan 8.230 nan 0.000 0.432 119 R N -0.451 120.038 120.500 -0.018 0.000 2.096 119 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 119 R C 2.304 178.560 176.300 -0.074 0.000 1.127 119 R CA 1.432 57.508 56.100 -0.038 0.000 0.968 119 R CB -0.312 29.971 30.300 -0.029 0.000 0.861 119 R HN 0.384 nan 8.270 nan 0.000 0.440 120 M N 0.350 119.905 119.600 -0.075 0.000 2.117 120 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 120 M C 2.225 178.414 176.300 -0.185 0.000 1.065 120 M CA 1.616 56.847 55.300 -0.115 0.000 1.114 120 M CB -0.255 32.300 32.600 -0.075 0.000 1.361 120 M HN 0.145 nan 8.290 nan 0.000 0.408 121 L N -0.453 120.689 121.223 -0.135 0.000 2.056 121 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 121 L C 2.794 179.581 176.870 -0.138 0.000 1.078 121 L CA 1.008 55.787 54.840 -0.103 0.000 0.749 121 L CB -0.751 41.276 42.059 -0.054 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N 0.641 120.384 119.800 -0.095 0.000 2.170 122 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 122 Q C 1.737 177.648 176.000 -0.148 0.000 0.976 122 Q CA 1.644 57.400 55.803 -0.078 0.000 0.858 122 Q CB 0.021 28.729 28.738 -0.049 0.000 0.907 122 Q HN 0.591 nan 8.270 nan 0.000 0.433 123 Q N -0.079 119.598 119.800 -0.206 0.000 2.365 123 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 123 Q C -0.354 175.402 176.000 -0.406 0.000 0.929 123 Q CA -0.074 55.588 55.803 -0.235 0.000 0.948 123 Q CB 0.362 28.991 28.738 -0.180 0.000 1.043 123 Q HN 0.229 nan 8.270 nan 0.000 0.505 124 K N 0.210 120.203 120.400 -0.679 0.000 3.069 124 K HA -0.215 4.105 4.320 -0.000 0.000 0.267 124 K C -0.578 175.183 176.600 -1.398 0.000 1.082 124 K CA 0.552 55.975 56.287 -1.441 0.000 0.782 124 K CB -1.219 30.803 32.500 -0.798 0.000 1.230 124 K HN 0.237 nan 8.250 nan 0.000 0.488 125 R N 0.359 120.369 120.500 -0.816 0.000 3.701 125 R HA 0.067 4.407 4.340 -0.000 0.000 0.210 125 R C 0.701 176.840 176.300 -0.268 0.000 1.598 125 R CA -0.184 55.645 56.100 -0.453 0.000 1.427 125 R CB -0.293 29.862 30.300 -0.241 0.000 1.339 125 R HN 0.299 nan 8.270 nan 0.000 0.720 126 W N 0.504 121.807 121.300 0.005 0.000 2.355 126 W HA -0.187 4.473 4.660 -0.000 0.000 0.309 126 W C 1.461 177.998 176.519 0.031 0.000 1.206 126 W CA 0.290 57.649 57.345 0.024 0.000 1.284 126 W CB -0.023 29.464 29.460 0.045 0.000 1.145 126 W HN 0.364 nan 8.180 nan 0.000 0.502 127 D N 0.347 120.887 120.400 0.234 0.000 2.117 127 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 127 D C 1.804 178.160 176.300 0.094 0.000 0.987 127 D CA 1.478 55.566 54.000 0.147 0.000 0.829 127 D CB -0.412 40.450 40.800 0.102 0.000 0.961 127 D HN 0.328 nan 8.370 nan 0.000 0.460 128 E N 0.545 120.776 120.200 0.052 0.000 2.072 128 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 128 E C 2.110 178.732 176.600 0.036 0.000 0.985 128 E CA 0.949 57.363 56.400 0.022 0.000 0.801 128 E CB -0.022 29.668 29.700 -0.017 0.000 0.750 128 E HN 0.172 nan 8.360 nan 0.000 0.452 129 A N 1.469 124.317 122.820 0.046 0.000 1.902 129 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 129 A C 2.396 180.039 177.584 0.099 0.000 1.181 129 A CA 1.747 53.814 52.037 0.049 0.000 0.623 129 A CB -0.727 18.291 19.000 0.030 0.000 0.818 129 A HN 0.302 nan 8.150 nan 0.000 0.443 130 A N -0.617 122.290 122.820 0.145 0.000 1.908 130 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 130 A C 2.235 179.883 177.584 0.108 0.000 1.181 130 A CA 1.879 54.019 52.037 0.171 0.000 0.627 130 A CB -0.971 18.137 19.000 0.179 0.000 0.818 130 A HN 0.414 nan 8.150 nan 0.000 0.445 131 V N 0.884 120.837 119.914 0.066 0.000 2.407 131 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 131 V C 2.425 178.523 176.094 0.008 0.000 1.055 131 V CA 2.118 64.429 62.300 0.018 0.000 1.049 131 V CB -0.901 30.929 31.823 0.012 0.000 0.662 131 V HN 0.726 nan 8.190 nan 0.000 0.455 132 N N 0.010 118.735 118.700 0.041 0.000 2.171 132 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 132 N C 1.907 177.478 175.510 0.102 0.000 1.021 132 N CA 1.097 54.177 53.050 0.050 0.000 0.854 132 N CB 0.004 38.522 38.487 0.052 0.000 0.994 132 N HN 0.395 nan 8.380 nan 0.000 0.426 133 L N 0.866 122.195 121.223 0.176 0.000 2.191 133 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 133 L C 2.361 179.388 176.870 0.262 0.000 1.103 133 L CA 0.903 55.953 54.840 0.350 0.000 0.769 133 L CB -0.298 42.045 42.059 0.473 0.000 0.908 133 L HN 0.183 nan 8.230 nan 0.000 0.438 134 A N -0.507 122.307 122.820 -0.010 0.000 2.168 134 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 134 A C 2.049 179.346 177.584 -0.478 0.000 1.152 134 A CA 0.988 52.710 52.037 -0.525 0.000 0.716 134 A CB -0.208 18.445 19.000 -0.579 0.000 0.794 134 A HN 0.337 nan 8.150 nan 0.000 0.465 135 K N 0.592 120.914 120.400 -0.130 0.000 2.374 135 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 135 K C 0.567 177.187 176.600 0.034 0.000 1.023 135 K CA 0.408 56.657 56.287 -0.063 0.000 1.103 135 K CB 0.336 32.815 32.500 -0.035 0.000 0.848 135 K HN 0.555 nan 8.250 nan 0.000 0.528 136 S N 0.188 115.970 115.700 0.136 0.000 2.614 136 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 136 S C 1.018 175.749 174.600 0.217 0.000 1.303 136 S CA -0.701 57.613 58.200 0.190 0.000 1.000 136 S CB 1.807 65.250 63.200 0.405 0.000 0.935 136 S HN 0.046 nan 8.310 nan 0.000 0.551 137 R N 0.303 120.901 120.500 0.164 0.000 2.096 137 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 137 R C 1.896 178.366 176.300 0.282 0.000 1.127 137 R CA 1.816 58.020 56.100 0.173 0.000 0.968 137 R CB -1.260 29.109 30.300 0.115 0.000 0.861 137 R HN 0.894 nan 8.270 nan 0.000 0.440 138 W N 0.173 121.611 121.300 0.229 0.000 2.317 138 W HA -0.324 4.336 4.660 -0.000 0.000 0.318 138 W C 1.871 178.539 176.519 0.249 0.000 1.227 138 W CA 2.163 59.685 57.345 0.296 0.000 1.269 138 W CB -1.234 28.527 29.460 0.502 0.000 1.155 138 W HN 0.261 nan 8.180 nan 0.000 0.484 139 Y N 1.584 121.804 120.300 -0.133 0.000 2.097 139 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 139 Y C 2.528 178.303 175.900 -0.210 0.000 1.152 139 Y CA 2.690 60.554 58.100 -0.394 0.000 1.136 139 Y CB -1.122 37.228 38.460 -0.182 0.000 0.975 139 Y HN 0.060 nan 8.280 nan 0.000 0.498 140 N N -0.124 118.673 118.700 0.163 0.000 2.289 140 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 140 N C 1.728 177.219 175.510 -0.032 0.000 1.016 140 N CA 1.341 54.442 53.050 0.085 0.000 0.872 140 N CB -0.225 38.336 38.487 0.123 0.000 0.973 140 N HN 0.424 nan 8.380 nan 0.000 0.433 141 Q N -0.588 119.198 119.800 -0.024 0.000 2.137 141 Q HA 0.070 4.410 4.340 -0.000 0.000 0.198 141 Q C -0.130 175.824 176.000 -0.077 0.000 0.960 141 Q CA 1.136 56.930 55.803 -0.016 0.000 0.847 141 Q CB 0.129 28.906 28.738 0.066 0.000 0.915 141 Q HN 0.363 nan 8.270 nan 0.000 0.448 142 T N -3.421 111.026 114.554 -0.179 0.000 3.305 142 T HA 0.425 4.775 4.350 -0.000 0.000 0.348 142 T C -2.533 171.910 174.700 -0.429 0.000 1.394 142 T CA -1.684 60.288 62.100 -0.214 0.000 1.549 142 T CB 1.236 70.051 68.868 -0.088 0.000 0.962 142 T HN -0.058 nan 8.240 nan 0.000 0.609 143 P HA -0.025 nan 4.420 nan 0.000 0.216 143 P C 1.403 178.360 177.300 -0.573 0.000 1.153 143 P CA 1.038 63.653 63.100 -0.808 0.000 0.848 143 P CB 0.087 31.438 31.700 -0.582 0.000 0.787 144 N N -0.932 117.575 118.700 -0.321 0.000 2.142 144 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 144 N C 2.049 177.452 175.510 -0.179 0.000 1.023 144 N CA 0.466 53.390 53.050 -0.209 0.000 0.852 144 N CB -0.197 38.208 38.487 -0.138 0.000 0.998 144 N HN 0.006 nan 8.380 nan 0.000 0.424 145 R N 1.280 121.686 120.500 -0.158 0.000 2.075 145 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 145 R C 2.129 178.389 176.300 -0.067 0.000 1.126 145 R CA 1.220 57.288 56.100 -0.053 0.000 0.963 145 R CB -0.236 30.086 30.300 0.036 0.000 0.858 145 R HN 0.141 nan 8.270 nan 0.000 0.435 146 A N 1.573 124.189 122.820 -0.339 0.000 1.908 146 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 146 A C 2.081 179.559 177.584 -0.177 0.000 1.181 146 A CA 1.574 53.242 52.037 -0.613 0.000 0.627 146 A CB -0.386 17.829 19.000 -1.308 0.000 0.818 146 A HN 0.328 nan 8.150 nan 0.000 0.445 147 K N -0.717 119.579 120.400 -0.173 0.000 2.032 147 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 147 K C 2.359 178.974 176.600 0.025 0.000 1.048 147 K CA 1.686 57.973 56.287 -0.000 0.000 0.927 147 K CB -0.214 32.259 32.500 -0.046 0.000 0.712 147 K HN 0.426 nan 8.250 nan 0.000 0.441 148 R N 0.273 120.753 120.500 -0.034 0.000 2.075 148 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 148 R C 2.327 178.702 176.300 0.124 0.000 1.126 148 R CA 1.154 57.206 56.100 -0.079 0.000 0.963 148 R CB -0.343 29.764 30.300 -0.321 0.000 0.858 148 R HN 0.021 nan 8.270 nan 0.000 0.435 149 V N 1.342 121.399 119.914 0.238 0.000 2.358 149 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 149 V C 2.228 178.478 176.094 0.261 0.000 1.047 149 V CA 1.593 64.063 62.300 0.283 0.000 1.035 149 V CB -0.331 31.780 31.823 0.480 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N -0.106 120.690 120.570 0.377 0.000 2.226 150 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 150 I C 2.537 178.811 176.117 0.262 0.000 1.100 150 I CA 1.749 63.301 61.300 0.419 0.000 1.374 150 I CB -0.660 37.559 38.000 0.365 0.000 1.057 150 I HN 0.284 nan 8.210 nan 0.000 0.413 151 T N 0.174 114.821 114.554 0.155 0.000 2.759 151 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 151 T C 1.878 176.596 174.700 0.031 0.000 1.042 151 T CA 2.077 64.227 62.100 0.085 0.000 1.140 151 T CB -0.322 68.572 68.868 0.043 0.000 0.864 151 T HN 0.413 nan 8.240 nan 0.000 0.455 152 T N 1.270 115.822 114.554 -0.003 0.000 2.777 152 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 152 T C 1.618 176.179 174.700 -0.233 0.000 1.040 152 T CA 0.911 62.903 62.100 -0.180 0.000 1.141 152 T CB -0.530 68.182 68.868 -0.260 0.000 0.868 152 T HN 0.387 nan 8.240 nan 0.000 0.444 153 F N 1.165 121.072 119.950 -0.073 0.000 2.134 153 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 153 F C 2.836 178.544 175.800 -0.153 0.000 1.097 153 F CA 0.969 58.906 58.000 -0.105 0.000 1.264 153 F CB -0.105 38.944 39.000 0.081 0.000 1.001 153 F HN -0.029 nan 8.300 nan 0.000 0.479 154 R N 0.302 120.906 120.500 0.173 0.000 2.066 154 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 154 R C 2.150 178.442 176.300 -0.013 0.000 1.131 154 R CA 2.118 58.299 56.100 0.135 0.000 0.955 154 R CB -0.465 29.919 30.300 0.141 0.000 0.851 154 R HN 0.356 nan 8.270 nan 0.000 0.432 155 T N -4.177 110.330 114.554 -0.078 0.000 3.040 155 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 155 T C 1.334 175.902 174.700 -0.219 0.000 1.064 155 T CA 0.510 62.545 62.100 -0.108 0.000 1.110 155 T CB 0.450 69.279 68.868 -0.064 0.000 0.921 155 T HN 0.421 nan 8.240 nan 0.000 0.480 156 G N 1.973 110.577 108.800 -0.326 0.000 2.179 156 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 156 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 156 G C 0.236 174.927 174.900 -0.349 0.000 1.010 156 G CA 0.844 45.706 45.100 -0.396 0.000 0.736 156 G HN 1.230 nan 8.290 nan 0.000 0.513 157 T N -4.672 109.696 114.554 -0.309 0.000 2.910 157 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 157 T C 0.420 174.927 174.700 -0.322 0.000 1.050 157 T CA -0.590 61.354 62.100 -0.260 0.000 1.011 157 T CB 1.360 70.181 68.868 -0.079 0.000 1.195 157 T HN 0.285 nan 8.240 nan 0.000 0.540 158 W N 0.384 121.696 121.300 0.021 0.000 3.391 158 W HA 0.244 4.904 4.660 -0.000 0.000 0.372 158 W C 0.817 177.391 176.519 0.091 0.000 1.171 158 W CA -0.587 56.801 57.345 0.072 0.000 1.862 158 W CB -0.002 29.487 29.460 0.048 0.000 1.048 158 W HN 0.758 nan 8.180 nan 0.000 0.726 159 D N 0.720 121.240 120.400 0.199 0.000 2.190 159 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 159 D C 2.160 178.518 176.300 0.097 0.000 0.992 159 D CA 1.598 55.673 54.000 0.125 0.000 0.854 159 D CB -0.264 40.570 40.800 0.056 0.000 0.936 159 D HN 0.200 nan 8.370 nan 0.000 0.462 160 A N -1.417 121.464 122.820 0.100 0.000 2.208 160 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 160 A C 0.942 178.328 177.584 -0.330 0.000 1.161 160 A CA 0.492 52.450 52.037 -0.133 0.000 0.782 160 A CB -0.142 18.715 19.000 -0.238 0.000 0.816 160 A HN 0.281 nan 8.150 nan 0.000 0.477 161 Y N -0.173 120.215 120.300 0.147 0.000 2.435 161 Y HA 0.151 4.701 4.550 0.000 0.000 0.270 161 Y C 0.791 176.709 175.900 0.031 0.000 1.093 161 Y CA -0.391 57.765 58.100 0.093 0.000 1.226 161 Y CB 0.357 38.895 38.460 0.130 0.000 1.289 161 Y HN 0.206 nan 8.280 nan 0.000 0.529 162 K N 1.084 121.606 120.400 0.203 0.000 2.414 162 K HA 0.067 4.387 4.320 -0.000 0.000 0.272 162 K C 0.045 176.674 176.600 0.047 0.000 0.993 162 K CA 0.039 56.387 56.287 0.103 0.000 0.964 162 K CB 0.670 33.250 32.500 0.134 0.000 0.925 162 K HN 0.003 nan 8.250 nan 0.000 0.487 163 N N 0.665 119.373 118.700 0.013 0.000 2.331 163 N HA 0.009 4.749 4.740 -0.000 0.000 0.180 163 N C 0.549 176.064 175.510 0.008 0.000 1.019 163 N CA 0.994 54.045 53.050 0.002 0.000 0.881 163 N CB -0.576 37.903 38.487 -0.014 0.000 0.972 163 N HN 0.691 nan 8.380 nan 0.000 0.435 164 L N 0.000 121.233 121.223 0.017 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.065 42.059 0.011 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502