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 1l34_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRHCALI 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 0.000 175.831 176.300 -0.782 0.000 1.140 1 M CA 0.000 54.809 55.300 -0.819 0.000 0.988 1 M CB 0.000 31.661 32.600 -1.565 0.000 1.302 2 N N 2.033 120.374 118.700 -0.597 0.000 2.972 2 N HA 0.498 5.238 4.740 -0.001 0.000 0.262 2 N C -0.045 175.329 175.510 -0.227 0.000 1.478 2 N CA -0.822 52.062 53.050 -0.277 0.000 0.841 2 N CB 0.445 38.904 38.487 -0.046 0.000 1.512 2 N HN 0.623 nan 8.380 nan 0.000 0.548 3 I N -0.377 120.134 120.570 -0.098 0.000 2.194 3 I HA -0.115 4.055 4.170 -0.001 0.000 0.246 3 I C 1.132 177.047 176.117 -0.336 0.000 1.093 3 I CA 1.552 62.719 61.300 -0.222 0.000 1.355 3 I CB -0.470 37.348 38.000 -0.303 0.000 1.046 3 I HN 0.608 nan 8.210 nan 0.000 0.413 4 F N 0.761 120.627 119.950 -0.140 0.000 2.113 4 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 4 F C 2.497 178.325 175.800 0.047 0.000 1.103 4 F CA 1.768 59.719 58.000 -0.081 0.000 1.248 4 F CB -0.788 38.141 39.000 -0.119 0.000 0.999 4 F HN 0.090 nan 8.300 nan 0.000 0.475 5 E N -0.170 120.086 120.200 0.092 0.000 2.106 5 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 5 E C 2.203 178.741 176.600 -0.103 0.000 0.984 5 E CA 1.130 57.522 56.400 -0.012 0.000 0.806 5 E CB -0.270 29.349 29.700 -0.135 0.000 0.750 5 E HN 0.399 nan 8.360 nan 0.000 0.458 6 M N 0.620 120.073 119.600 -0.245 0.000 2.065 6 M HA -0.207 4.273 4.480 -0.001 0.000 0.259 6 M C 2.123 178.341 176.300 -0.138 0.000 1.069 6 M CA 1.587 56.666 55.300 -0.368 0.000 1.110 6 M CB -0.021 32.351 32.600 -0.380 0.000 1.328 6 M HN 0.135 nan 8.290 nan 0.000 0.405 7 L N -0.578 120.592 121.223 -0.089 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 7 L C 2.540 179.389 176.870 -0.035 0.000 1.094 7 L CA 1.014 55.812 54.840 -0.069 0.000 0.763 7 L CB -0.564 41.398 42.059 -0.161 0.000 0.908 7 L HN 0.304 nan 8.230 nan 0.000 0.437 8 R N 0.670 121.184 120.500 0.023 0.000 2.148 8 R HA -0.110 4.229 4.340 -0.001 0.000 0.227 8 R C 1.929 178.215 176.300 -0.023 0.000 1.103 8 R CA 1.426 57.484 56.100 -0.071 0.000 0.983 8 R CB -0.407 29.896 30.300 0.004 0.000 0.874 8 R HN 0.296 nan 8.270 nan 0.000 0.451 9 I N 0.154 120.743 120.570 0.033 0.000 2.277 9 I HA -0.177 3.993 4.170 -0.001 0.000 0.243 9 I C 1.287 177.460 176.117 0.094 0.000 1.094 9 I CA 1.321 62.670 61.300 0.082 0.000 1.393 9 I CB -0.174 37.933 38.000 0.179 0.000 1.078 9 I HN 0.138 nan 8.210 nan 0.000 0.417 10 D N 0.376 120.853 120.400 0.128 0.000 2.224 10 D HA -0.117 4.523 4.640 -0.001 0.000 0.205 10 D C 1.963 178.316 176.300 0.088 0.000 0.965 10 D CA 0.983 55.059 54.000 0.127 0.000 0.852 10 D CB 0.026 40.934 40.800 0.179 0.000 0.947 10 D HN 0.326 nan 8.370 nan 0.000 0.494 11 E N -0.214 120.016 120.200 0.050 0.000 2.372 11 E HA 0.239 4.589 4.350 -0.001 0.000 0.201 11 E C 1.278 177.889 176.600 0.018 0.000 0.938 11 E CA 0.428 56.872 56.400 0.073 0.000 0.944 11 E CB 0.949 30.690 29.700 0.068 0.000 0.937 11 E HN 0.171 nan 8.360 nan 0.000 0.495 12 G N 1.563 110.342 108.800 -0.036 0.000 2.760 12 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.246 12 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.246 12 G C -1.050 173.795 174.900 -0.092 0.000 1.359 12 G CA -0.174 44.885 45.100 -0.068 0.000 0.861 12 G HN 0.153 nan 8.290 nan 0.000 0.541 13 L N -0.051 121.117 121.223 -0.093 0.000 2.409 13 L HA 0.893 5.233 4.340 -0.001 0.000 0.272 13 L C -0.078 176.754 176.870 -0.064 0.000 0.980 13 L CA -0.818 53.980 54.840 -0.070 0.000 0.826 13 L CB 1.697 43.720 42.059 -0.060 0.000 1.268 13 L HN 0.785 nan 8.230 nan 0.000 0.407 14 R N 5.562 126.054 120.500 -0.013 0.000 2.532 14 R HA 0.458 4.798 4.340 -0.001 0.000 0.297 14 R C 0.019 176.384 176.300 0.107 0.000 0.984 14 R CA -0.672 55.423 56.100 -0.009 0.000 0.884 14 R CB 1.889 32.084 30.300 -0.176 0.000 1.182 14 R HN 0.753 nan 8.270 nan 0.000 0.442 15 L N 1.340 122.606 121.223 0.071 0.000 2.558 15 L HA 0.146 4.485 4.340 -0.001 0.000 0.225 15 L C 0.556 177.481 176.870 0.093 0.000 1.128 15 L CA 0.607 55.492 54.840 0.075 0.000 0.868 15 L CB -0.134 41.950 42.059 0.042 0.000 1.006 15 L HN 0.334 nan 8.230 nan 0.000 0.454 16 K N 0.585 121.060 120.400 0.126 0.000 2.318 16 K HA 0.445 4.764 4.320 -0.001 0.000 0.249 16 K C -0.245 176.476 176.600 0.202 0.000 0.942 16 K CA -0.631 55.731 56.287 0.125 0.000 0.808 16 K CB 1.599 34.156 32.500 0.095 0.000 1.189 16 K HN -0.145 nan 8.250 nan 0.000 0.428 17 I N 4.767 125.425 120.570 0.147 0.000 2.948 17 I HA -0.058 4.112 4.170 -0.001 0.000 0.303 17 I C -0.128 176.139 176.117 0.250 0.000 1.224 17 I CA 0.704 62.089 61.300 0.141 0.000 1.442 17 I CB -0.134 37.900 38.000 0.057 0.000 1.328 17 I HN 0.678 nan 8.210 nan 0.000 0.578 18 Y N 3.757 124.163 120.300 0.175 0.000 2.728 18 Y HA 0.646 5.195 4.550 -0.001 0.000 0.330 18 Y C -1.275 174.717 175.900 0.154 0.000 1.234 18 Y CA -1.554 56.635 58.100 0.148 0.000 1.070 18 Y CB 0.961 39.472 38.460 0.086 0.000 1.300 18 Y HN 0.251 nan 8.280 nan 0.000 0.467 19 K N 1.899 122.407 120.400 0.180 0.000 2.182 19 K HA 0.252 4.572 4.320 -0.001 0.000 0.262 19 K C -1.027 175.641 176.600 0.113 0.000 0.957 19 K CA -0.882 55.382 56.287 -0.037 0.000 0.842 19 K CB 1.272 33.700 32.500 -0.120 0.000 1.099 19 K HN 0.822 nan 8.250 nan 0.000 0.438 20 D N 0.357 120.752 120.400 -0.009 0.000 2.398 20 D HA -0.062 4.577 4.640 -0.001 0.000 0.264 20 D C 1.141 177.465 176.300 0.040 0.000 1.263 20 D CA -0.229 53.839 54.000 0.113 0.000 1.037 20 D CB 0.014 40.876 40.800 0.102 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -3.165 111.423 114.554 0.058 0.000 2.929 21 T HA -0.131 4.218 4.350 -0.001 0.000 0.271 21 T C 1.055 175.712 174.700 -0.072 0.000 1.085 21 T CA 0.880 62.985 62.100 0.008 0.000 1.125 21 T CB -0.229 68.660 68.868 0.035 0.000 0.874 21 T HN 0.389 nan 8.240 nan 0.000 0.494 22 E N 0.790 120.906 120.200 -0.140 0.000 2.479 22 E HA 0.259 4.609 4.350 -0.001 0.000 0.193 22 E C 1.590 177.828 176.600 -0.604 0.000 1.049 22 E CA 0.522 56.727 56.400 -0.325 0.000 0.870 22 E CB 0.221 29.701 29.700 -0.368 0.000 0.944 22 E HN 0.745 nan 8.360 nan 0.000 0.492 23 G N 0.985 109.526 108.800 -0.432 0.000 2.157 23 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.239 23 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.239 23 G C 0.012 174.631 174.900 -0.469 0.000 0.982 23 G CA 0.037 44.889 45.100 -0.414 0.000 0.650 23 G HN 0.293 nan 8.290 nan 0.000 0.527 24 Y N -0.599 119.589 120.300 -0.187 0.000 2.335 24 Y HA 0.575 5.125 4.550 -0.001 0.000 0.323 24 Y C 0.979 176.718 175.900 -0.268 0.000 1.224 24 Y CA -1.323 56.635 58.100 -0.237 0.000 1.241 24 Y CB 0.725 39.111 38.460 -0.122 0.000 1.235 24 Y HN 0.144 nan 8.280 nan 0.000 0.492 25 Y N 1.465 121.822 120.300 0.095 0.000 2.544 25 Y HA 0.178 4.727 4.550 -0.001 0.000 0.330 25 Y C 0.397 176.208 175.900 -0.148 0.000 1.136 25 Y CA 0.276 58.342 58.100 -0.056 0.000 1.417 25 Y CB 0.447 38.894 38.460 -0.021 0.000 1.229 25 Y HN 0.535 nan 8.280 nan 0.000 0.532 26 T N 4.575 119.018 114.554 -0.186 0.000 2.841 26 T HA 0.691 5.040 4.350 -0.001 0.000 0.296 26 T C -1.333 173.143 174.700 -0.373 0.000 1.166 26 T CA -0.744 61.153 62.100 -0.338 0.000 1.007 26 T CB 2.190 70.689 68.868 -0.615 0.000 1.253 26 T HN 0.544 nan 8.240 nan 0.000 0.511 27 I N -0.643 119.887 120.570 -0.067 0.000 3.066 27 I HA 0.570 4.740 4.170 -0.001 0.000 0.307 27 I C 0.268 176.548 176.117 0.273 0.000 1.366 27 I CA 0.411 61.806 61.300 0.158 0.000 0.972 27 I CB 1.590 39.668 38.000 0.131 0.000 1.307 27 I HN 0.995 nan 8.210 nan 0.000 0.470 28 G N 4.136 113.094 108.800 0.264 0.000 2.512 28 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.254 28 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.254 28 G C -0.311 174.684 174.900 0.159 0.000 1.199 28 G CA 0.129 45.335 45.100 0.177 0.000 0.941 28 G HN 0.779 nan 8.290 nan 0.000 0.569 29 I N 2.684 123.293 120.570 0.066 0.000 2.234 29 I HA 0.469 4.639 4.170 -0.001 0.000 0.287 29 I C 1.467 177.701 176.117 0.196 0.000 1.131 29 I CA 1.060 62.309 61.300 -0.085 0.000 1.335 29 I CB 0.192 37.739 38.000 -0.754 0.000 1.511 29 I HN 1.891 nan 8.210 nan 0.000 0.588 30 G N 2.673 111.655 108.800 0.304 0.000 2.179 30 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.257 30 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.257 30 G C 0.244 175.283 174.900 0.232 0.000 1.010 30 G CA 0.016 45.328 45.100 0.353 0.000 0.736 30 G HN 0.726 nan 8.290 nan 0.000 0.513 31 H N -0.164 118.986 119.070 0.134 0.000 3.067 31 H HA 0.506 5.062 4.556 -0.001 0.000 0.265 31 H C 0.795 176.113 175.328 -0.015 0.000 1.234 31 H CA -0.693 55.382 56.048 0.045 0.000 1.452 31 H CB 0.177 29.988 29.762 0.082 0.000 1.527 31 H HN 0.424 nan 8.280 nan 0.000 0.486 32 L N 5.282 126.266 121.223 -0.398 0.000 2.499 32 L HA 0.038 4.377 4.340 -0.001 0.000 0.273 32 L C -0.144 176.515 176.870 -0.352 0.000 1.195 32 L CA 0.506 55.169 54.840 -0.295 0.000 0.882 32 L CB 0.324 42.235 42.059 -0.246 0.000 1.133 32 L HN 0.844 nan 8.230 nan 0.000 0.483 33 L N 2.931 124.068 121.223 -0.144 0.000 2.269 33 L HA 0.265 4.604 4.340 -0.001 0.000 0.200 33 L C 0.867 177.697 176.870 -0.067 0.000 1.069 33 L CA 0.764 55.566 54.840 -0.064 0.000 0.804 33 L CB -0.082 41.996 42.059 0.031 0.000 0.987 33 L HN 0.803 nan 8.230 nan 0.000 0.468 34 T N -1.764 112.765 114.554 -0.042 0.000 2.885 34 T HA 0.240 4.589 4.350 -0.001 0.000 0.322 34 T C -0.382 174.241 174.700 -0.129 0.000 1.387 34 T CA -0.638 61.424 62.100 -0.064 0.000 1.041 34 T CB 1.690 70.565 68.868 0.011 0.000 1.287 34 T HN -0.011 nan 8.240 nan 0.000 0.491 35 K N 1.169 121.413 120.400 -0.260 0.000 2.374 35 K HA 0.193 4.513 4.320 -0.001 0.000 0.196 35 K C 0.914 177.481 176.600 -0.055 0.000 1.023 35 K CA -0.101 55.891 56.287 -0.492 0.000 1.103 35 K CB 0.408 32.482 32.500 -0.710 0.000 0.848 35 K HN 0.526 nan 8.250 nan 0.000 0.528 36 S N 1.762 117.479 115.700 0.027 0.000 2.572 36 S HA 0.109 4.578 4.470 -0.001 0.000 0.279 36 S C -1.798 172.934 174.600 0.220 0.000 1.341 36 S CA -1.225 57.035 58.200 0.100 0.000 1.043 36 S CB 0.804 64.045 63.200 0.068 0.000 0.887 36 S HN -0.093 nan 8.310 nan 0.000 0.516 37 P HA 0.086 nan 4.420 nan 0.000 0.233 37 P C 0.171 177.672 177.300 0.334 0.000 1.167 37 P CA 0.310 63.544 63.100 0.223 0.000 0.770 37 P CB -0.030 31.745 31.700 0.125 0.000 0.837 38 S N 0.504 116.336 115.700 0.220 0.000 2.448 38 S HA 0.131 4.600 4.470 -0.001 0.000 0.279 38 S C 1.106 175.676 174.600 -0.049 0.000 1.195 38 S CA -0.656 57.609 58.200 0.107 0.000 1.051 38 S CB -0.120 63.104 63.200 0.041 0.000 0.948 38 S HN -0.108 nan 8.310 nan 0.000 0.493 39 L N 6.185 127.289 121.223 -0.197 0.000 2.191 39 L HA 0.020 4.360 4.340 -0.001 0.000 0.212 39 L C 1.802 178.471 176.870 -0.335 0.000 1.103 39 L CA 1.742 56.219 54.840 -0.606 0.000 0.769 39 L CB -0.661 41.187 42.059 -0.352 0.000 0.908 39 L HN 0.640 nan 8.230 nan 0.000 0.438 40 N N 0.307 118.910 118.700 -0.162 0.000 2.135 40 N HA -0.078 4.662 4.740 -0.001 0.000 0.186 40 N C 1.854 177.310 175.510 -0.089 0.000 1.027 40 N CA 1.528 54.518 53.050 -0.100 0.000 0.849 40 N CB -0.336 38.120 38.487 -0.051 0.000 1.002 40 N HN 0.511 nan 8.380 nan 0.000 0.425 41 A N 1.045 123.822 122.820 -0.071 0.000 1.972 41 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 41 A C 2.340 179.882 177.584 -0.070 0.000 1.169 41 A CA 1.872 53.881 52.037 -0.046 0.000 0.635 41 A CB -0.652 18.341 19.000 -0.012 0.000 0.810 41 A HN 0.330 nan 8.150 nan 0.000 0.446 42 A N -0.144 122.590 122.820 -0.145 0.000 1.898 42 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 42 A C 2.073 179.588 177.584 -0.115 0.000 1.181 42 A CA 1.818 53.762 52.037 -0.156 0.000 0.620 42 A CB -0.394 18.370 19.000 -0.394 0.000 0.819 42 A HN 0.513 nan 8.150 nan 0.000 0.442 43 K N -0.242 120.075 120.400 -0.137 0.000 2.209 43 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 43 K C 2.323 178.895 176.600 -0.047 0.000 1.048 43 K CA 1.231 57.468 56.287 -0.084 0.000 0.940 43 K CB -0.123 32.328 32.500 -0.082 0.000 0.729 43 K HN 0.470 nan 8.250 nan 0.000 0.451 44 S N 0.680 116.353 115.700 -0.046 0.000 2.387 44 S HA -0.095 4.375 4.470 -0.001 0.000 0.226 44 S C 1.757 176.348 174.600 -0.014 0.000 1.026 44 S CA 0.884 59.068 58.200 -0.026 0.000 0.972 44 S CB -0.012 63.172 63.200 -0.026 0.000 0.814 44 S HN 0.168 nan 8.310 nan 0.000 0.477 45 E N 0.987 121.179 120.200 -0.012 0.000 2.150 45 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 45 E C 2.019 178.634 176.600 0.025 0.000 0.985 45 E CA 0.646 57.051 56.400 0.008 0.000 0.814 45 E CB -0.507 29.200 29.700 0.011 0.000 0.752 45 E HN 0.488 nan 8.360 nan 0.000 0.466 46 L N 1.859 123.091 121.223 0.016 0.000 2.017 46 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 46 L C 1.512 178.388 176.870 0.009 0.000 1.073 46 L CA 1.927 56.781 54.840 0.024 0.000 0.745 46 L CB -0.515 41.551 42.059 0.012 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.219 120.181 120.400 0.000 0.000 2.144 47 D HA -0.237 4.402 4.640 -0.001 0.000 0.199 47 D C 2.095 178.395 176.300 -0.000 0.000 0.984 47 D CA 1.530 55.528 54.000 -0.002 0.000 0.834 47 D CB -0.099 40.697 40.800 -0.006 0.000 0.955 47 D HN 0.485 nan 8.370 nan 0.000 0.465 48 K N 0.889 121.291 120.400 0.003 0.000 2.097 48 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 48 K C 1.976 178.580 176.600 0.007 0.000 1.049 48 K CA 1.287 57.577 56.287 0.005 0.000 0.933 48 K CB -0.004 32.500 32.500 0.006 0.000 0.717 48 K HN 0.006 nan 8.250 nan 0.000 0.442 49 A N 0.989 123.816 122.820 0.012 0.000 1.930 49 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 49 A C 1.928 179.499 177.584 -0.022 0.000 1.175 49 A CA 1.030 53.068 52.037 0.002 0.000 0.627 49 A CB -0.216 18.794 19.000 0.015 0.000 0.815 49 A HN 0.319 nan 8.150 nan 0.000 0.443 50 I N -1.615 118.945 120.570 -0.018 0.000 3.035 50 I HA 0.138 4.308 4.170 -0.001 0.000 0.271 50 I C 1.787 177.898 176.117 -0.010 0.000 1.190 50 I CA 1.242 62.531 61.300 -0.019 0.000 1.472 50 I CB -1.224 36.768 38.000 -0.013 0.000 1.116 50 I HN 0.511 nan 8.210 nan 0.000 0.443 51 G N 2.647 111.443 108.800 -0.006 0.000 2.132 51 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.228 51 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.228 51 G C 0.403 175.301 174.900 -0.004 0.000 1.000 51 G CA 0.481 45.579 45.100 -0.004 0.000 0.693 51 G HN 0.588 nan 8.290 nan 0.000 0.515 52 R N -1.864 118.634 120.500 -0.003 0.000 2.752 52 R HA 0.589 4.929 4.340 -0.001 0.000 0.271 52 R C -1.273 175.025 176.300 -0.003 0.000 1.026 52 R CA -0.996 55.102 56.100 -0.003 0.000 0.901 52 R CB 0.305 30.604 30.300 -0.002 0.000 1.243 52 R HN -0.007 nan 8.270 nan 0.000 0.463 53 N N 0.099 118.797 118.700 -0.003 0.000 2.406 53 N HA 0.222 4.962 4.740 -0.001 0.000 0.251 53 N C -0.224 175.285 175.510 -0.002 0.000 1.069 53 N CA -0.372 52.676 53.050 -0.004 0.000 0.947 53 N CB 0.898 39.382 38.487 -0.004 0.000 1.111 53 N HN 0.547 nan 8.380 nan 0.000 0.497 54 C N 1.413 120.711 119.300 -0.003 0.000 2.551 54 C HA 0.229 4.688 4.460 -0.001 0.000 0.277 54 C C 1.059 176.050 174.990 0.001 0.000 1.349 54 C CA -0.284 58.735 59.018 0.001 0.000 1.750 54 C CB -1.356 26.386 27.740 0.003 0.000 2.058 54 C HN 0.944 nan 8.230 nan 0.000 0.518 55 N N -0.036 118.661 118.700 -0.005 0.000 2.758 55 N HA -0.126 4.614 4.740 -0.001 0.000 0.248 55 N C 0.683 176.191 175.510 -0.004 0.000 1.076 55 N CA 1.353 54.399 53.050 -0.006 0.000 0.696 55 N CB -1.389 37.097 38.487 -0.002 0.000 0.979 55 N HN 0.894 nan 8.380 nan 0.000 0.550 56 G N -2.346 106.450 108.800 -0.007 0.000 2.187 56 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.261 56 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.261 56 G C 0.002 174.916 174.900 0.023 0.000 1.000 56 G CA 0.635 45.735 45.100 -0.000 0.000 0.718 56 G HN 0.924 nan 8.290 nan 0.000 0.519 57 V N 1.018 120.944 119.914 0.022 0.000 2.925 57 V HA 0.836 4.955 4.120 -0.001 0.000 0.311 57 V C 0.356 176.466 176.094 0.028 0.000 1.104 57 V CA -0.358 61.961 62.300 0.032 0.000 0.954 57 V CB 2.197 34.036 31.823 0.025 0.000 1.022 57 V HN 0.767 nan 8.190 nan 0.000 0.427 58 I N 0.229 120.819 120.570 0.034 0.000 3.264 58 I HA 0.863 5.032 4.170 -0.001 0.000 0.315 58 I C -0.036 176.097 176.117 0.026 0.000 1.154 58 I CA -0.668 60.648 61.300 0.027 0.000 0.962 58 I CB 2.510 40.528 38.000 0.029 0.000 1.265 58 I HN 0.665 nan 8.210 nan 0.000 0.463 59 T N -1.209 113.357 114.554 0.021 0.000 2.912 59 T HA 0.348 4.698 4.350 -0.001 0.000 0.280 59 T C 0.764 175.478 174.700 0.022 0.000 0.989 59 T CA -0.494 61.617 62.100 0.018 0.000 0.995 59 T CB 1.890 70.766 68.868 0.013 0.000 1.077 59 T HN 0.879 nan 8.240 nan 0.000 0.531 60 K N 0.451 120.862 120.400 0.019 0.000 2.059 60 K HA -0.229 4.090 4.320 -0.001 0.000 0.212 60 K C 1.665 178.282 176.600 0.029 0.000 1.050 60 K CA 2.381 58.681 56.287 0.022 0.000 0.927 60 K CB -0.496 32.013 32.500 0.016 0.000 0.714 60 K HN 0.725 nan 8.250 nan 0.000 0.447 61 D N -0.014 120.399 120.400 0.021 0.000 2.123 61 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 61 D C 1.660 177.976 176.300 0.027 0.000 0.992 61 D CA 1.465 55.477 54.000 0.021 0.000 0.833 61 D CB 0.097 40.903 40.800 0.011 0.000 0.954 61 D HN 0.342 nan 8.370 nan 0.000 0.455 62 E N -0.044 120.169 120.200 0.022 0.000 2.106 62 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 62 E C 2.106 178.724 176.600 0.030 0.000 0.984 62 E CA 0.824 57.235 56.400 0.018 0.000 0.806 62 E CB -0.054 29.652 29.700 0.010 0.000 0.750 62 E HN 0.256 nan 8.360 nan 0.000 0.458 63 A N 1.230 124.078 122.820 0.046 0.000 1.902 63 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 63 A C 1.904 179.567 177.584 0.131 0.000 1.181 63 A CA 1.492 53.571 52.037 0.070 0.000 0.623 63 A CB -0.336 18.699 19.000 0.058 0.000 0.818 63 A HN 0.136 nan 8.150 nan 0.000 0.443 64 E N -0.663 119.613 120.200 0.126 0.000 2.152 64 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 64 E C 2.046 178.752 176.600 0.177 0.000 0.983 64 E CA 1.213 57.733 56.400 0.199 0.000 0.818 64 E CB -0.045 29.731 29.700 0.128 0.000 0.758 64 E HN 0.696 nan 8.360 nan 0.000 0.467 65 K N 0.955 121.414 120.400 0.098 0.000 2.057 65 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 65 K C 1.971 178.624 176.600 0.087 0.000 1.050 65 K CA 0.859 57.187 56.287 0.068 0.000 0.935 65 K CB -0.013 32.504 32.500 0.028 0.000 0.715 65 K HN 0.082 nan 8.250 nan 0.000 0.439 66 L N 0.351 121.617 121.223 0.072 0.000 2.083 66 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 66 L C 2.409 179.419 176.870 0.233 0.000 1.083 66 L CA 1.302 56.157 54.840 0.025 0.000 0.752 66 L CB -0.450 41.526 42.059 -0.139 0.000 0.899 66 L HN 0.272 nan 8.230 nan 0.000 0.433 67 F N 1.164 121.199 119.950 0.141 0.000 2.102 67 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 67 F C 2.222 178.212 175.800 0.317 0.000 1.105 67 F CA 1.815 59.975 58.000 0.266 0.000 1.239 67 F CB -0.033 39.116 39.000 0.248 0.000 0.991 67 F HN 0.151 nan 8.300 nan 0.000 0.474 68 N N -0.102 118.735 118.700 0.229 0.000 2.104 68 N HA -0.243 4.496 4.740 -0.001 0.000 0.190 68 N C 1.635 177.228 175.510 0.139 0.000 1.024 68 N CA 1.650 54.792 53.050 0.153 0.000 0.853 68 N CB -0.208 38.310 38.487 0.051 0.000 1.008 68 N HN 0.437 nan 8.380 nan 0.000 0.424 69 Q N 0.371 120.247 119.800 0.127 0.000 2.096 69 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 69 Q C 1.065 177.139 176.000 0.123 0.000 0.982 69 Q CA 1.167 57.030 55.803 0.100 0.000 0.850 69 Q CB 0.031 28.815 28.738 0.076 0.000 0.901 69 Q HN 0.421 nan 8.270 nan 0.000 0.422 70 D N -0.071 120.452 120.400 0.204 0.000 2.144 70 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 70 D C 1.977 178.411 176.300 0.223 0.000 0.984 70 D CA 0.888 55.020 54.000 0.220 0.000 0.834 70 D CB -0.130 40.858 40.800 0.313 0.000 0.955 70 D HN 0.064 nan 8.370 nan 0.000 0.465 71 V N 1.063 121.087 119.914 0.184 0.000 2.295 71 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 71 V C 2.158 178.251 176.094 -0.001 0.000 1.049 71 V CA 1.933 64.228 62.300 -0.008 0.000 1.024 71 V CB -0.504 31.021 31.823 -0.498 0.000 0.648 71 V HN 0.107 nan 8.190 nan 0.000 0.447 72 D N 0.188 120.610 120.400 0.038 0.000 2.104 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 72 D C 2.107 178.410 176.300 0.005 0.000 0.994 72 D CA 1.628 55.643 54.000 0.025 0.000 0.830 72 D CB -0.166 40.661 40.800 0.045 0.000 0.959 72 D HN 0.382 nan 8.370 nan 0.000 0.452 73 A N 0.316 123.150 122.820 0.023 0.000 1.933 73 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 73 A C 2.345 179.920 177.584 -0.014 0.000 1.175 73 A CA 1.995 54.034 52.037 0.003 0.000 0.628 73 A CB -1.038 17.970 19.000 0.012 0.000 0.814 73 A HN 0.348 nan 8.150 nan 0.000 0.444 74 A N -0.408 122.418 122.820 0.011 0.000 1.883 74 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 74 A C 2.233 179.784 177.584 -0.054 0.000 1.186 74 A CA 1.923 53.965 52.037 0.007 0.000 0.624 74 A CB -1.055 18.006 19.000 0.103 0.000 0.822 74 A HN 0.419 nan 8.150 nan 0.000 0.444 75 V N -0.024 119.846 119.914 -0.073 0.000 2.343 75 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 75 V C 2.647 178.630 176.094 -0.185 0.000 1.051 75 V CA 2.274 64.477 62.300 -0.161 0.000 1.036 75 V CB -0.852 30.891 31.823 -0.134 0.000 0.654 75 V HN 0.508 nan 8.190 nan 0.000 0.451 76 R N 0.014 120.448 120.500 -0.111 0.000 2.081 76 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 76 R C 2.468 178.709 176.300 -0.098 0.000 1.131 76 R CA 1.511 57.554 56.100 -0.096 0.000 0.960 76 R CB -0.796 29.471 30.300 -0.055 0.000 0.856 76 R HN 0.607 nan 8.270 nan 0.000 0.436 77 G N 0.961 109.710 108.800 -0.085 0.000 2.402 77 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 77 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 77 G C 1.449 176.290 174.900 -0.097 0.000 1.162 77 G CA 0.405 45.460 45.100 -0.075 0.000 0.777 77 G HN 0.159 nan 8.290 nan 0.000 0.539 78 I N 0.534 121.020 120.570 -0.141 0.000 2.163 78 I HA -0.172 3.998 4.170 -0.001 0.000 0.243 78 I C 2.559 178.560 176.117 -0.194 0.000 1.085 78 I CA 0.881 62.074 61.300 -0.177 0.000 1.347 78 I CB -0.127 37.682 38.000 -0.319 0.000 1.044 78 I HN 0.121 nan 8.210 nan 0.000 0.408 79 L N -0.155 120.925 121.223 -0.238 0.000 2.362 79 L HA -0.135 4.204 4.340 -0.001 0.000 0.219 79 L C 2.251 179.063 176.870 -0.097 0.000 1.134 79 L CA 0.993 55.722 54.840 -0.185 0.000 0.807 79 L CB -0.456 41.489 42.059 -0.190 0.000 0.927 79 L HN 0.199 nan 8.230 nan 0.000 0.447 80 R N -0.875 119.576 120.500 -0.082 0.000 2.334 80 R HA 0.097 4.436 4.340 -0.001 0.000 0.212 80 R C 0.569 176.845 176.300 -0.039 0.000 0.897 80 R CA -0.186 55.883 56.100 -0.050 0.000 1.056 80 R CB 0.198 30.471 30.300 -0.045 0.000 1.046 80 R HN 0.202 nan 8.270 nan 0.000 0.513 81 N N 0.679 119.352 118.700 -0.044 0.000 2.455 81 N HA 0.094 4.834 4.740 -0.001 0.000 0.280 81 N C 0.451 175.953 175.510 -0.013 0.000 1.055 81 N CA 0.121 53.155 53.050 -0.026 0.000 0.961 81 N CB 1.798 40.269 38.487 -0.028 0.000 1.121 81 N HN 0.018 nan 8.380 nan 0.000 0.476 82 A N 4.157 126.974 122.820 -0.005 0.000 2.067 82 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 82 A C 1.902 179.493 177.584 0.011 0.000 1.158 82 A CA 1.347 53.386 52.037 0.003 0.000 0.661 82 A CB -0.015 18.987 19.000 0.004 0.000 0.801 82 A HN 0.736 nan 8.150 nan 0.000 0.452 83 K N -0.677 119.730 120.400 0.012 0.000 2.211 83 K HA 0.266 4.586 4.320 -0.001 0.000 0.201 83 K C 1.616 178.235 176.600 0.031 0.000 1.052 83 K CA 0.548 56.848 56.287 0.021 0.000 0.973 83 K CB -0.089 32.424 32.500 0.021 0.000 0.766 83 K HN 0.459 nan 8.250 nan 0.000 0.466 84 L N 0.267 121.506 121.223 0.027 0.000 2.202 84 L HA 0.026 4.365 4.340 -0.001 0.000 0.205 84 L C 2.315 179.231 176.870 0.075 0.000 1.083 84 L CA 0.684 55.552 54.840 0.047 0.000 0.790 84 L CB -0.258 41.813 42.059 0.019 0.000 0.942 84 L HN 0.099 nan 8.230 nan 0.000 0.452 85 K N 0.779 121.202 120.400 0.039 0.000 2.044 85 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 85 K C -0.539 176.135 176.600 0.123 0.000 1.049 85 K CA 1.783 58.103 56.287 0.056 0.000 0.927 85 K CB -0.768 31.739 32.500 0.012 0.000 0.713 85 K HN 0.173 nan 8.250 nan 0.000 0.443 86 P HA -0.121 nan 4.420 nan 0.000 0.216 86 P C 1.522 178.892 177.300 0.116 0.000 1.153 86 P CA 1.065 64.219 63.100 0.090 0.000 0.848 86 P CB -0.051 31.682 31.700 0.056 0.000 0.787 87 V N -1.050 118.938 119.914 0.123 0.000 2.295 87 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 87 V C 2.513 178.734 176.094 0.212 0.000 1.049 87 V CA 1.745 64.127 62.300 0.137 0.000 1.024 87 V CB -1.621 30.274 31.823 0.121 0.000 0.648 87 V HN -0.016 nan 8.190 nan 0.000 0.447 88 Y N 1.579 121.955 120.300 0.125 0.000 2.128 88 Y HA -0.284 4.264 4.550 -0.002 0.000 0.284 88 Y C 2.421 178.474 175.900 0.255 0.000 1.154 88 Y CA 2.190 60.401 58.100 0.185 0.000 1.149 88 Y CB -0.283 38.208 38.460 0.052 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.857 119.748 120.400 0.342 0.000 2.218 89 D HA -0.151 4.489 4.640 -0.001 0.000 0.204 89 D C 2.302 178.698 176.300 0.160 0.000 0.976 89 D CA 1.498 55.649 54.000 0.252 0.000 0.853 89 D CB -0.417 40.492 40.800 0.183 0.000 0.939 89 D HN 0.484 nan 8.370 nan 0.000 0.481 90 S N -0.637 115.143 115.700 0.132 0.000 2.527 90 S HA 0.040 4.509 4.470 -0.001 0.000 0.222 90 S C 0.949 175.590 174.600 0.068 0.000 0.985 90 S CA -0.162 58.090 58.200 0.088 0.000 0.921 90 S CB -0.072 63.174 63.200 0.075 0.000 0.772 90 S HN 0.074 nan 8.310 nan 0.000 0.529 91 L N 2.671 123.911 121.223 0.029 0.000 2.387 91 L HA 0.430 4.770 4.340 -0.001 0.000 0.266 91 L C 0.537 177.169 176.870 -0.396 0.000 1.059 91 L CA -1.072 53.714 54.840 -0.090 0.000 0.801 91 L CB 0.634 42.636 42.059 -0.096 0.000 1.223 91 L HN 0.338 nan 8.230 nan 0.000 0.456 92 D N 0.833 121.023 120.400 -0.350 0.000 2.414 92 D HA 0.079 4.719 4.640 -0.001 0.000 0.251 92 D C 0.742 176.633 176.300 -0.682 0.000 1.252 92 D CA -0.160 53.598 54.000 -0.403 0.000 0.999 92 D CB 1.316 41.972 40.800 -0.240 0.000 1.093 92 D HN 0.562 nan 8.370 nan 0.000 0.515 93 A N 0.306 122.874 122.820 -0.420 0.000 1.969 93 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 93 A C 2.369 179.826 177.584 -0.211 0.000 1.169 93 A CA 1.218 53.093 52.037 -0.270 0.000 0.635 93 A CB -0.789 18.189 19.000 -0.036 0.000 0.810 93 A HN 0.420 nan 8.150 nan 0.000 0.445 94 V N 0.044 119.775 119.914 -0.306 0.000 2.307 94 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 94 V C 2.553 178.341 176.094 -0.510 0.000 1.045 94 V CA 2.134 64.138 62.300 -0.495 0.000 1.024 94 V CB -0.823 30.555 31.823 -0.742 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.901 119.329 120.500 -0.450 0.000 2.152 95 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 95 R C 2.189 178.374 176.300 -0.192 0.000 1.117 95 R CA 1.481 57.371 56.100 -0.351 0.000 0.981 95 R CB -0.478 29.686 30.300 -0.227 0.000 0.870 95 R HN 0.672 nan 8.270 nan 0.000 0.451 96 H N -0.774 118.148 119.070 -0.246 0.000 2.353 96 H HA -0.145 4.411 4.556 -0.001 0.000 0.300 96 H C 2.238 177.516 175.328 -0.083 0.000 1.090 96 H CA 1.191 57.080 56.048 -0.264 0.000 1.327 96 H CB 0.074 29.619 29.762 -0.361 0.000 1.383 96 H HN 0.223 nan 8.280 nan 0.000 0.508 97 C N 0.395 119.708 119.300 0.021 0.000 2.413 97 C HA -0.151 4.309 4.460 -0.001 0.000 0.277 97 C C 3.075 177.999 174.990 -0.110 0.000 1.265 97 C CA 0.914 59.933 59.018 0.001 0.000 1.752 97 C CB -1.005 26.788 27.740 0.087 0.000 1.998 97 C HN 0.666 nan 8.230 nan 0.000 0.489 98 A N -0.175 122.445 122.820 -0.333 0.000 1.930 98 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 98 A C 2.025 179.439 177.584 -0.284 0.000 1.175 98 A CA 1.510 53.224 52.037 -0.538 0.000 0.627 98 A CB -0.520 17.628 19.000 -1.421 0.000 0.815 98 A HN 0.530 nan 8.150 nan 0.000 0.443 99 L N -0.320 120.887 121.223 -0.026 0.000 2.156 99 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 99 L C 2.117 179.067 176.870 0.133 0.000 1.095 99 L CA 1.308 56.291 54.840 0.237 0.000 0.770 99 L CB -0.264 42.026 42.059 0.386 0.000 0.914 99 L HN 0.413 nan 8.230 nan 0.000 0.439 100 I N -0.315 120.327 120.570 0.120 0.000 2.226 100 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 100 I C 2.332 178.496 176.117 0.077 0.000 1.100 100 I CA 1.233 62.586 61.300 0.089 0.000 1.374 100 I CB -0.632 37.404 38.000 0.059 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.472 120.193 118.700 0.036 0.000 2.061 101 N HA -0.213 4.526 4.740 -0.001 0.000 0.193 101 N C 1.954 177.541 175.510 0.127 0.000 1.030 101 N CA 1.838 54.924 53.050 0.061 0.000 0.856 101 N CB -0.115 38.398 38.487 0.043 0.000 1.023 101 N HN 0.286 nan 8.380 nan 0.000 0.424 102 M N -0.066 119.562 119.600 0.046 0.000 2.080 102 M HA -0.148 4.331 4.480 -0.001 0.000 0.260 102 M C 2.257 178.519 176.300 -0.062 0.000 1.068 102 M CA 1.179 56.418 55.300 -0.102 0.000 1.109 102 M CB -0.263 32.157 32.600 -0.300 0.000 1.342 102 M HN -0.050 nan 8.290 nan 0.000 0.405 103 V N -0.110 119.805 119.914 0.001 0.000 2.332 103 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 103 V C 2.119 178.262 176.094 0.082 0.000 1.055 103 V CA 2.005 64.315 62.300 0.016 0.000 1.038 103 V CB -0.770 31.063 31.823 0.016 0.000 0.651 103 V HN 0.386 nan 8.190 nan 0.000 0.450 104 F N 0.329 120.274 119.950 -0.008 0.000 2.186 104 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 104 F C 2.549 178.376 175.800 0.045 0.000 1.090 104 F CA 2.223 60.239 58.000 0.027 0.000 1.307 104 F CB -0.120 38.914 39.000 0.058 0.000 1.019 104 F HN 0.120 nan 8.300 nan 0.000 0.489 105 Q N 0.113 120.100 119.800 0.311 0.000 2.049 105 Q HA -0.164 4.176 4.340 -0.001 0.000 0.198 105 Q C 1.962 178.018 176.000 0.094 0.000 0.971 105 Q CA 1.872 57.817 55.803 0.237 0.000 0.833 105 Q CB -0.078 28.825 28.738 0.276 0.000 0.896 105 Q HN 0.602 nan 8.270 nan 0.000 0.434 106 M N -2.132 117.483 119.600 0.025 0.000 2.346 106 M HA 0.383 4.863 4.480 -0.001 0.000 0.280 106 M C 0.273 176.556 176.300 -0.028 0.000 1.075 106 M CA 0.527 55.825 55.300 -0.002 0.000 0.989 106 M CB 1.277 33.853 32.600 -0.039 0.000 1.447 106 M HN 0.119 nan 8.290 nan 0.000 0.511 107 G N 1.871 110.644 108.800 -0.045 0.000 2.731 107 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 107 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.686 107 G C -0.102 174.772 174.900 -0.044 0.000 1.395 107 G CA 0.080 45.149 45.100 -0.051 0.000 0.870 107 G HN 0.583 nan 8.290 nan 0.000 0.591 108 E N -0.298 119.878 120.200 -0.040 0.000 2.097 108 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 108 E C 2.666 179.256 176.600 -0.017 0.000 1.000 108 E CA 2.158 58.538 56.400 -0.032 0.000 0.804 108 E CB -0.108 29.573 29.700 -0.032 0.000 0.740 108 E HN 0.660 nan 8.360 nan 0.000 0.454 109 T N -0.456 114.092 114.554 -0.011 0.000 2.674 109 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 109 T C 1.751 176.472 174.700 0.035 0.000 1.039 109 T CA 1.223 63.328 62.100 0.009 0.000 1.150 109 T CB -0.737 68.133 68.868 0.004 0.000 0.864 109 T HN 0.390 nan 8.240 nan 0.000 0.427 110 G N 1.262 110.082 108.800 0.034 0.000 2.446 110 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 110 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 110 G C 1.725 176.699 174.900 0.124 0.000 1.168 110 G CA 1.111 46.263 45.100 0.087 0.000 0.771 110 G HN 0.437 nan 8.290 nan 0.000 0.551 111 V N 1.670 121.560 119.914 -0.040 0.000 2.332 111 V HA -0.152 3.968 4.120 -0.001 0.000 0.248 111 V C 3.327 179.440 176.094 0.032 0.000 1.055 111 V CA 1.978 64.179 62.300 -0.165 0.000 1.038 111 V CB -0.966 30.730 31.823 -0.212 0.000 0.651 111 V HN 0.487 nan 8.190 nan 0.000 0.450 112 A N 0.605 123.451 122.820 0.043 0.000 2.076 112 A HA -0.084 4.236 4.320 -0.001 0.000 0.220 112 A C 2.284 179.932 177.584 0.106 0.000 1.160 112 A CA 1.655 53.728 52.037 0.061 0.000 0.653 112 A CB -0.962 18.056 19.000 0.031 0.000 0.801 112 A HN 0.571 nan 8.150 nan 0.000 0.455 113 G N -1.850 107.047 108.800 0.160 0.000 2.598 113 G HA2 0.018 3.978 3.960 -0.001 0.000 0.215 113 G HA3 0.018 3.978 3.960 -0.001 0.000 0.215 113 G C 0.635 175.625 174.900 0.150 0.000 1.131 113 G CA 0.068 45.252 45.100 0.139 0.000 0.785 113 G HN 0.494 nan 8.290 nan 0.000 0.539 114 F N 1.953 121.885 119.950 -0.030 0.000 2.913 114 F HA 0.149 4.675 4.527 -0.002 0.000 0.306 114 F C 2.091 177.872 175.800 -0.031 0.000 1.205 114 F CA -0.528 57.453 58.000 -0.031 0.000 1.359 114 F CB -0.201 38.764 39.000 -0.058 0.000 1.260 114 F HN -0.040 nan 8.300 nan 0.000 0.545 115 T N -0.133 114.472 114.554 0.085 0.000 2.564 115 T HA -0.320 4.030 4.350 -0.001 0.000 0.264 115 T C 1.938 176.654 174.700 0.026 0.000 1.100 115 T CA 2.052 64.178 62.100 0.043 0.000 1.171 115 T CB -0.175 68.700 68.868 0.013 0.000 0.863 115 T HN 0.382 nan 8.240 nan 0.000 0.430 116 N N 0.803 119.509 118.700 0.010 0.000 2.120 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.188 116 N C 2.231 177.744 175.510 0.004 0.000 1.024 116 N CA 1.166 54.214 53.050 -0.003 0.000 0.852 116 N CB -0.593 37.884 38.487 -0.016 0.000 1.003 116 N HN 0.326 nan 8.380 nan 0.000 0.424 117 S N 1.403 117.126 115.700 0.037 0.000 2.368 117 S HA 0.034 4.504 4.470 -0.001 0.000 0.225 117 S C 2.160 176.748 174.600 -0.020 0.000 1.030 117 S CA 0.579 58.799 58.200 0.034 0.000 0.999 117 S CB -0.277 62.998 63.200 0.125 0.000 0.844 117 S HN 0.244 nan 8.310 nan 0.000 0.459 118 L N 0.980 122.208 121.223 0.007 0.000 2.042 118 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 118 L C 2.806 179.662 176.870 -0.024 0.000 1.076 118 L CA 1.337 56.168 54.840 -0.015 0.000 0.749 118 L CB -0.484 41.587 42.059 0.021 0.000 0.893 118 L HN 0.258 nan 8.230 nan 0.000 0.432 119 R N 0.200 120.688 120.500 -0.020 0.000 2.081 119 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 119 R C 2.354 178.616 176.300 -0.063 0.000 1.131 119 R CA 1.504 57.584 56.100 -0.033 0.000 0.960 119 R CB -0.114 30.170 30.300 -0.026 0.000 0.856 119 R HN 0.308 nan 8.270 nan 0.000 0.436 120 M N 0.254 119.814 119.600 -0.068 0.000 2.175 120 M HA -0.152 4.327 4.480 -0.001 0.000 0.264 120 M C 2.191 178.398 176.300 -0.155 0.000 1.063 120 M CA 1.449 56.687 55.300 -0.104 0.000 1.119 120 M CB -0.177 32.378 32.600 -0.075 0.000 1.377 120 M HN 0.146 nan 8.290 nan 0.000 0.415 121 L N -0.297 120.863 121.223 -0.104 0.000 2.046 121 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 121 L C 2.663 179.476 176.870 -0.095 0.000 1.077 121 L CA 1.396 56.204 54.840 -0.054 0.000 0.747 121 L CB -0.696 41.338 42.059 -0.042 0.000 0.896 121 L HN 0.382 nan 8.230 nan 0.000 0.432 122 Q N -0.203 119.557 119.800 -0.067 0.000 2.226 122 Q HA -0.239 4.101 4.340 -0.001 0.000 0.204 122 Q C 1.926 177.850 176.000 -0.126 0.000 0.975 122 Q CA 1.348 57.119 55.803 -0.053 0.000 0.866 122 Q CB 0.100 28.823 28.738 -0.024 0.000 0.915 122 Q HN 0.580 nan 8.270 nan 0.000 0.440 123 Q N -0.374 119.313 119.800 -0.189 0.000 2.403 123 Q HA 0.024 4.363 4.340 -0.001 0.000 0.203 123 Q C -0.388 175.374 176.000 -0.397 0.000 0.932 123 Q CA 0.104 55.772 55.803 -0.224 0.000 0.945 123 Q CB 0.504 29.131 28.738 -0.184 0.000 1.045 123 Q HN 0.154 nan 8.270 nan 0.000 0.511 124 K N 0.250 120.250 120.400 -0.666 0.000 3.129 124 K HA -0.201 4.119 4.320 -0.001 0.000 0.273 124 K C -0.698 175.095 176.600 -1.346 0.000 1.123 124 K CA 0.566 56.016 56.287 -1.395 0.000 0.800 124 K CB -1.348 30.613 32.500 -0.899 0.000 1.238 124 K HN 0.255 nan 8.250 nan 0.000 0.492 125 R N 0.355 120.384 120.500 -0.786 0.000 3.436 125 R HA 0.110 4.450 4.340 -0.001 0.000 0.247 125 R C 0.739 176.908 176.300 -0.218 0.000 1.434 125 R CA -0.379 55.462 56.100 -0.431 0.000 1.543 125 R CB -0.163 29.998 30.300 -0.232 0.000 1.289 125 R HN 0.271 nan 8.270 nan 0.000 0.664 126 W N 0.940 122.235 121.300 -0.008 0.000 2.315 126 W HA -0.244 4.417 4.660 0.001 0.000 0.323 126 W C 1.226 177.753 176.519 0.014 0.000 1.233 126 W CA 0.683 58.033 57.345 0.007 0.000 1.267 126 W CB -0.143 29.330 29.460 0.021 0.000 1.160 126 W HN 0.379 nan 8.180 nan 0.000 0.474 127 D N 0.064 120.603 120.400 0.231 0.000 2.117 127 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 127 D C 1.773 178.123 176.300 0.083 0.000 0.987 127 D CA 1.759 55.839 54.000 0.133 0.000 0.829 127 D CB -0.375 40.478 40.800 0.089 0.000 0.961 127 D HN 0.209 nan 8.370 nan 0.000 0.460 128 E N 0.393 120.621 120.200 0.047 0.000 2.072 128 E HA 0.001 4.350 4.350 -0.001 0.000 0.190 128 E C 2.030 178.648 176.600 0.030 0.000 0.982 128 E CA 1.053 57.465 56.400 0.019 0.000 0.803 128 E CB -0.259 29.430 29.700 -0.018 0.000 0.755 128 E HN 0.238 nan 8.360 nan 0.000 0.453 129 A N 1.276 124.123 122.820 0.044 0.000 1.933 129 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 129 A C 2.383 180.017 177.584 0.082 0.000 1.175 129 A CA 1.767 53.830 52.037 0.044 0.000 0.628 129 A CB -0.871 18.153 19.000 0.041 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.633 122.261 122.820 0.124 0.000 1.908 130 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 130 A C 2.251 179.879 177.584 0.075 0.000 1.181 130 A CA 1.862 53.984 52.037 0.142 0.000 0.627 130 A CB -0.942 18.144 19.000 0.144 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.445 131 V N 1.029 120.967 119.914 0.040 0.000 2.358 131 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 131 V C 2.505 178.589 176.094 -0.016 0.000 1.047 131 V CA 2.122 64.416 62.300 -0.010 0.000 1.035 131 V CB -0.855 30.964 31.823 -0.007 0.000 0.658 131 V HN 0.755 nan 8.190 nan 0.000 0.452 132 N N 0.141 118.852 118.700 0.018 0.000 2.188 132 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 132 N C 1.874 177.432 175.510 0.079 0.000 1.018 132 N CA 1.329 54.394 53.050 0.024 0.000 0.858 132 N CB -0.062 38.439 38.487 0.024 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.792 122.111 121.223 0.159 0.000 2.191 133 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 133 L C 2.460 179.533 176.870 0.338 0.000 1.103 133 L CA 0.917 55.971 54.840 0.357 0.000 0.769 133 L CB -0.300 42.035 42.059 0.460 0.000 0.908 133 L HN 0.176 nan 8.230 nan 0.000 0.438 134 A N -0.346 122.489 122.820 0.026 0.000 2.119 134 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 134 A C 1.231 178.654 177.584 -0.268 0.000 1.153 134 A CA 0.773 52.558 52.037 -0.420 0.000 0.692 134 A CB -0.227 18.284 19.000 -0.814 0.000 0.799 134 A HN 0.279 nan 8.150 nan 0.000 0.458 135 K N 1.750 122.109 120.400 -0.068 0.000 2.333 135 K HA 0.301 4.621 4.320 -0.001 0.000 0.241 135 K C -0.775 175.843 176.600 0.030 0.000 1.193 135 K CA 0.133 56.404 56.287 -0.028 0.000 1.142 135 K CB 0.072 32.550 32.500 -0.037 0.000 1.731 135 K HN 0.462 nan 8.250 nan 0.000 0.344 136 S N -0.829 114.951 115.700 0.134 0.000 2.570 136 S HA 0.291 4.760 4.470 -0.001 0.000 0.270 136 S C 0.531 175.279 174.600 0.247 0.000 1.149 136 S CA -1.202 57.096 58.200 0.163 0.000 0.837 136 S CB 1.985 65.404 63.200 0.365 0.000 1.124 136 S HN 0.521 nan 8.310 nan 0.000 0.465 137 R N -0.144 120.481 120.500 0.209 0.000 2.091 137 R HA -0.135 4.205 4.340 -0.001 0.000 0.238 137 R C 1.874 178.355 176.300 0.302 0.000 1.136 137 R CA 2.079 58.304 56.100 0.208 0.000 0.959 137 R CB -0.485 29.920 30.300 0.175 0.000 0.856 137 R HN 0.785 nan 8.270 nan 0.000 0.437 138 W N 0.647 122.078 121.300 0.218 0.000 2.302 138 W HA -0.327 4.334 4.660 0.001 0.000 0.320 138 W C 1.871 178.523 176.519 0.221 0.000 1.241 138 W CA 2.068 59.560 57.345 0.246 0.000 1.264 138 W CB -0.934 28.753 29.460 0.379 0.000 1.154 138 W HN 0.227 nan 8.180 nan 0.000 0.483 139 Y N 1.383 121.702 120.300 0.032 0.000 2.200 139 Y HA -0.186 4.363 4.550 -0.000 0.000 0.290 139 Y C 2.161 177.981 175.900 -0.134 0.000 1.137 139 Y CA 2.648 60.594 58.100 -0.256 0.000 1.163 139 Y CB -0.925 37.496 38.460 -0.065 0.000 0.988 139 Y HN 0.010 nan 8.280 nan 0.000 0.518 140 N N -0.731 118.047 118.700 0.131 0.000 2.331 140 N HA -0.153 4.586 4.740 -0.001 0.000 0.180 140 N C 1.580 177.060 175.510 -0.051 0.000 1.019 140 N CA 1.105 54.179 53.050 0.041 0.000 0.881 140 N CB -0.029 38.525 38.487 0.111 0.000 0.972 140 N HN 0.285 nan 8.380 nan 0.000 0.435 141 Q N -0.610 119.174 119.800 -0.026 0.000 2.204 141 Q HA 0.099 4.438 4.340 -0.001 0.000 0.198 141 Q C 0.404 176.353 176.000 -0.085 0.000 0.946 141 Q CA 1.004 56.792 55.803 -0.025 0.000 0.859 141 Q CB 0.046 28.815 28.738 0.052 0.000 0.946 141 Q HN 0.400 nan 8.270 nan 0.000 0.474 142 T N -1.931 112.523 114.554 -0.166 0.000 3.466 142 T HA 0.301 4.651 4.350 -0.001 0.000 0.297 142 T C -2.274 172.192 174.700 -0.391 0.000 1.640 142 T CA -1.568 60.413 62.100 -0.198 0.000 1.631 142 T CB 1.262 70.072 68.868 -0.096 0.000 0.928 142 T HN -0.073 nan 8.240 nan 0.000 0.688 143 P HA -0.128 nan 4.420 nan 0.000 0.215 143 P C 1.133 178.135 177.300 -0.497 0.000 1.153 143 P CA 1.211 63.902 63.100 -0.682 0.000 0.853 143 P CB 0.097 31.415 31.700 -0.637 0.000 0.788 144 N N -0.564 117.956 118.700 -0.300 0.000 2.142 144 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 144 N C 2.156 177.551 175.510 -0.191 0.000 1.023 144 N CA 0.498 53.420 53.050 -0.213 0.000 0.852 144 N CB -0.307 38.092 38.487 -0.147 0.000 0.998 144 N HN 0.085 nan 8.380 nan 0.000 0.424 145 R N 1.216 121.613 120.500 -0.172 0.000 2.075 145 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 145 R C 2.172 178.397 176.300 -0.125 0.000 1.126 145 R CA 1.266 57.313 56.100 -0.088 0.000 0.963 145 R CB -0.207 30.099 30.300 0.009 0.000 0.858 145 R HN 0.149 nan 8.270 nan 0.000 0.435 146 A N 1.548 124.122 122.820 -0.410 0.000 1.865 146 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 146 A C 2.050 179.491 177.584 -0.238 0.000 1.191 146 A CA 1.854 53.446 52.037 -0.742 0.000 0.623 146 A CB -0.445 17.817 19.000 -1.230 0.000 0.826 146 A HN 0.375 nan 8.150 nan 0.000 0.444 147 K N -0.769 119.520 120.400 -0.185 0.000 2.152 147 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 147 K C 2.317 178.911 176.600 -0.009 0.000 1.048 147 K CA 1.472 57.753 56.287 -0.009 0.000 0.933 147 K CB -0.176 32.300 32.500 -0.039 0.000 0.721 147 K HN 0.408 nan 8.250 nan 0.000 0.447 148 R N 0.246 120.699 120.500 -0.077 0.000 2.075 148 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 148 R C 2.262 178.590 176.300 0.047 0.000 1.126 148 R CA 1.207 57.224 56.100 -0.138 0.000 0.963 148 R CB -0.313 29.753 30.300 -0.391 0.000 0.858 148 R HN 0.021 nan 8.270 nan 0.000 0.435 149 V N 1.251 121.262 119.914 0.161 0.000 2.358 149 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 149 V C 2.239 178.456 176.094 0.205 0.000 1.047 149 V CA 1.562 63.996 62.300 0.224 0.000 1.035 149 V CB -0.342 31.732 31.823 0.417 0.000 0.658 149 V HN 0.267 nan 8.190 nan 0.000 0.452 150 I N 0.060 120.819 120.570 0.315 0.000 2.226 150 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 150 I C 2.522 178.778 176.117 0.232 0.000 1.100 150 I CA 1.834 63.359 61.300 0.376 0.000 1.374 150 I CB -0.513 37.684 38.000 0.327 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.191 114.437 114.554 0.123 0.000 2.833 151 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 151 T C 1.848 176.545 174.700 -0.006 0.000 1.054 151 T CA 1.782 63.916 62.100 0.056 0.000 1.135 151 T CB -0.278 68.600 68.868 0.017 0.000 0.869 151 T HN 0.371 nan 8.240 nan 0.000 0.466 152 T N 1.348 115.880 114.554 -0.036 0.000 2.788 152 T HA 0.010 4.360 4.350 -0.001 0.000 0.268 152 T C 1.538 176.080 174.700 -0.263 0.000 1.044 152 T CA 1.011 62.992 62.100 -0.198 0.000 1.139 152 T CB -0.444 68.288 68.868 -0.227 0.000 0.867 152 T HN 0.406 nan 8.240 nan 0.000 0.454 153 F N 0.743 120.625 119.950 -0.114 0.000 2.206 153 F HA 0.085 4.612 4.527 0.000 0.000 0.298 153 F C 2.782 178.416 175.800 -0.277 0.000 1.090 153 F CA 0.570 58.466 58.000 -0.173 0.000 1.323 153 F CB -0.019 38.995 39.000 0.022 0.000 1.028 153 F HN -0.066 nan 8.300 nan 0.000 0.492 154 R N 0.090 120.643 120.500 0.089 0.000 2.066 154 R HA -0.152 4.188 4.340 -0.001 0.000 0.232 154 R C 2.214 178.418 176.300 -0.160 0.000 1.131 154 R CA 2.065 58.190 56.100 0.042 0.000 0.955 154 R CB -0.448 29.909 30.300 0.096 0.000 0.851 154 R HN 0.337 nan 8.270 nan 0.000 0.432 155 T N -4.383 110.060 114.554 -0.185 0.000 3.037 155 T HA 0.170 4.520 4.350 -0.001 0.000 0.252 155 T C 1.225 175.729 174.700 -0.325 0.000 1.073 155 T CA 0.620 62.594 62.100 -0.210 0.000 1.091 155 T CB 0.694 69.491 68.868 -0.118 0.000 0.935 155 T HN 0.401 nan 8.240 nan 0.000 0.488 156 G N 1.770 110.320 108.800 -0.416 0.000 2.160 156 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.251 156 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.251 156 G C 0.225 174.879 174.900 -0.410 0.000 1.008 156 G CA 0.806 45.622 45.100 -0.474 0.000 0.724 156 G HN 1.256 nan 8.290 nan 0.000 0.514 157 T N -4.722 109.618 114.554 -0.358 0.000 2.858 157 T HA 0.598 4.947 4.350 -0.001 0.000 0.285 157 T C 0.209 174.703 174.700 -0.344 0.000 1.052 157 T CA -0.608 61.311 62.100 -0.301 0.000 1.009 157 T CB 1.377 70.182 68.868 -0.105 0.000 1.241 157 T HN 0.312 nan 8.240 nan 0.000 0.542 158 W N 0.455 121.757 121.300 0.002 0.000 3.151 158 W HA 0.287 4.947 4.660 0.000 0.000 0.424 158 W C 0.703 177.284 176.519 0.103 0.000 1.012 158 W CA -0.574 56.812 57.345 0.069 0.000 2.018 158 W CB 0.142 29.625 29.460 0.039 0.000 1.087 158 W HN 0.728 nan 8.180 nan 0.000 0.740 159 D N 0.674 121.200 120.400 0.211 0.000 2.182 159 D HA -0.192 4.448 4.640 -0.001 0.000 0.201 159 D C 2.236 178.606 176.300 0.117 0.000 0.986 159 D CA 1.516 55.605 54.000 0.148 0.000 0.847 159 D CB -0.449 40.388 40.800 0.061 0.000 0.942 159 D HN 0.203 nan 8.370 nan 0.000 0.467 160 A N -0.439 122.435 122.820 0.090 0.000 2.125 160 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 160 A C 1.283 178.723 177.584 -0.240 0.000 1.156 160 A CA 0.976 52.958 52.037 -0.092 0.000 0.671 160 A CB -0.581 18.313 19.000 -0.177 0.000 0.794 160 A HN 0.298 nan 8.150 nan 0.000 0.459 161 Y N -1.295 119.076 120.300 0.119 0.000 2.467 161 Y HA 0.221 4.770 4.550 -0.001 0.000 0.250 161 Y C 1.718 177.649 175.900 0.051 0.000 1.155 161 Y CA 0.136 58.292 58.100 0.093 0.000 1.249 161 Y CB 0.423 38.969 38.460 0.142 0.000 1.146 161 Y HN 0.167 nan 8.280 nan 0.000 0.524 162 K N -0.158 120.339 120.400 0.161 0.000 2.444 162 K HA 0.002 4.322 4.320 -0.001 0.000 0.193 162 K C 0.981 177.611 176.600 0.051 0.000 1.024 162 K CA 0.257 56.604 56.287 0.100 0.000 1.077 162 K CB 0.155 32.717 32.500 0.103 0.000 0.833 162 K HN 0.217 nan 8.250 nan 0.000 0.517 163 N N 0.362 119.085 118.700 0.038 0.000 2.132 163 N HA -0.038 4.702 4.740 -0.001 0.000 0.187 163 N C 0.367 175.882 175.510 0.009 0.000 1.038 163 N CA 0.668 53.724 53.050 0.011 0.000 0.846 163 N CB -0.078 38.400 38.487 -0.015 0.000 1.012 163 N HN -0.073 nan 8.380 nan 0.000 0.429 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.078 42.059 0.032 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502