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 1g5c_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIKDILRENQ DFRFRDLSDL KHSPKLCIIT CMDSRLIDLL ERALGIGRGD DATA SEQUENCE AKVIKNAGNI VDDGVIRSAA VAIYALGDNE IIIVGHTDCG MARLDEDLIV DATA SEQUENCE SRMRELGVEE EVIENFSIDV LNPVGDEEEN VIEGVKRLKS SPLIPESIGV DATA SEQUENCE HGLIIDINTG RLKPLYLDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.112 176.117 -0.008 0.000 1.063 2 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 2 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 3 I N 1.824 122.389 120.570 -0.008 0.000 2.286 3 I HA -0.208 3.963 4.170 0.000 0.000 0.248 3 I C 2.203 178.316 176.117 -0.006 0.000 1.115 3 I CA 2.116 63.411 61.300 -0.009 0.000 1.392 3 I CB -0.208 37.788 38.000 -0.008 0.000 1.065 3 I HN 0.107 nan 8.210 nan 0.000 0.418 4 K N 0.558 120.956 120.400 -0.003 0.000 2.147 4 K HA -0.133 4.187 4.320 0.000 0.000 0.205 4 K C 1.785 178.385 176.600 0.001 0.000 1.049 4 K CA 1.711 57.998 56.287 -0.000 0.000 0.936 4 K CB -0.255 32.246 32.500 0.001 0.000 0.722 4 K HN 0.457 nan 8.250 nan 0.000 0.446 5 D N 0.253 120.652 120.400 -0.002 0.000 2.234 5 D HA -0.044 4.597 4.640 0.000 0.000 0.205 5 D C 1.821 178.118 176.300 -0.003 0.000 0.962 5 D CA 0.884 54.884 54.000 -0.001 0.000 0.855 5 D CB 0.158 40.957 40.800 -0.002 0.000 0.951 5 D HN 0.201 nan 8.370 nan 0.000 0.500 6 I N 0.877 121.441 120.570 -0.010 0.000 2.353 6 I HA -0.191 3.979 4.170 0.000 0.000 0.248 6 I C 2.430 178.539 176.117 -0.012 0.000 1.119 6 I CA 0.571 61.860 61.300 -0.019 0.000 1.417 6 I CB -0.020 37.963 38.000 -0.028 0.000 1.078 6 I HN -0.056 nan 8.210 nan 0.000 0.421 7 L N 0.379 121.600 121.223 -0.004 0.000 2.056 7 L HA -0.187 4.153 4.340 0.000 0.000 0.207 7 L C 2.779 179.659 176.870 0.017 0.000 1.078 7 L CA 1.239 56.083 54.840 0.006 0.000 0.749 7 L CB -0.569 41.494 42.059 0.006 0.000 0.901 7 L HN 0.240 nan 8.230 nan 0.000 0.433 8 R N 0.670 121.179 120.500 0.015 0.000 2.081 8 R HA -0.187 4.153 4.340 0.000 0.000 0.235 8 R C 1.995 178.313 176.300 0.030 0.000 1.131 8 R CA 1.706 57.819 56.100 0.021 0.000 0.960 8 R CB -0.118 30.191 30.300 0.016 0.000 0.856 8 R HN 0.404 nan 8.270 nan 0.000 0.436 9 E N 0.101 120.317 120.200 0.027 0.000 2.152 9 E HA -0.164 4.187 4.350 0.000 0.000 0.192 9 E C 1.739 178.380 176.600 0.068 0.000 0.983 9 E CA 0.882 57.306 56.400 0.039 0.000 0.818 9 E CB -0.224 29.489 29.700 0.022 0.000 0.758 9 E HN 0.461 nan 8.360 nan 0.000 0.467 10 N N 1.737 120.468 118.700 0.052 0.000 2.244 10 N HA -0.205 4.536 4.740 0.000 0.000 0.183 10 N C 1.933 177.525 175.510 0.137 0.000 1.016 10 N CA 1.061 54.165 53.050 0.089 0.000 0.866 10 N CB 0.115 38.620 38.487 0.030 0.000 0.980 10 N HN 0.309 nan 8.380 nan 0.000 0.430 11 Q N -0.624 119.228 119.800 0.088 0.000 2.368 11 Q HA -0.102 4.238 4.340 0.000 0.000 0.210 11 Q C 0.203 176.253 176.000 0.083 0.000 0.982 11 Q CA 1.288 57.138 55.803 0.077 0.000 0.884 11 Q CB 0.038 28.806 28.738 0.050 0.000 0.933 11 Q HN 0.254 nan 8.270 nan 0.000 0.460 12 D N -0.307 120.154 120.400 0.101 0.000 2.407 12 D HA 0.084 4.724 4.640 0.000 0.000 0.208 12 D C -0.466 175.904 176.300 0.118 0.000 1.083 12 D CA -0.205 53.847 54.000 0.086 0.000 0.844 12 D CB 0.145 40.985 40.800 0.068 0.000 0.967 12 D HN 0.175 nan 8.370 nan 0.000 0.506 13 F N 2.692 122.656 119.950 0.025 0.000 2.484 13 F HA 0.253 4.780 4.527 0.000 0.000 0.360 13 F C 0.143 175.975 175.800 0.052 0.000 1.101 13 F CA -0.080 57.939 58.000 0.033 0.000 1.251 13 F CB 0.495 39.510 39.000 0.025 0.000 1.132 13 F HN -0.395 nan 8.300 nan 0.000 0.570 14 R N 7.432 127.405 120.500 -0.879 0.000 2.514 14 R HA 0.190 4.530 4.340 0.000 0.000 0.296 14 R C -1.499 174.343 176.300 -0.765 0.000 1.012 14 R CA -0.624 55.093 56.100 -0.639 0.000 0.897 14 R CB 1.290 31.428 30.300 -0.270 0.000 1.184 14 R HN 0.887 nan 8.270 nan 0.000 0.440 15 F N 4.855 124.404 119.950 -0.668 0.000 2.425 15 F HA 0.257 4.784 4.527 -0.000 0.000 0.354 15 F C 0.990 176.686 175.800 -0.173 0.000 1.162 15 F CA -0.376 57.418 58.000 -0.344 0.000 1.250 15 F CB 0.349 39.310 39.000 -0.065 0.000 1.579 15 F HN 0.396 nan 8.300 nan 0.000 0.589 16 R N 1.349 121.773 120.500 -0.127 0.000 2.062 16 R HA 0.018 4.358 4.340 0.000 0.000 0.226 16 R C -0.161 175.967 176.300 -0.287 0.000 1.125 16 R CA 1.342 57.318 56.100 -0.207 0.000 0.966 16 R CB -0.013 30.218 30.300 -0.115 0.000 0.861 16 R HN 0.633 nan 8.270 nan 0.000 0.433 17 D N -2.428 117.889 120.400 -0.138 0.000 2.946 17 D HA 0.002 4.642 4.640 0.000 0.000 0.337 17 D C 0.605 177.012 176.300 0.177 0.000 1.332 17 D CA -0.708 53.241 54.000 -0.085 0.000 0.935 17 D CB 0.026 40.791 40.800 -0.058 0.000 1.440 17 D HN -0.145 nan 8.370 nan 0.000 0.540 18 L N 0.039 121.350 121.223 0.147 0.000 2.261 18 L HA -0.095 4.245 4.340 0.000 0.000 0.216 18 L C 1.992 178.943 176.870 0.135 0.000 1.114 18 L CA 1.335 56.284 54.840 0.181 0.000 0.777 18 L CB -0.574 41.552 42.059 0.112 0.000 0.910 18 L HN 0.308 nan 8.230 nan 0.000 0.440 19 S N -0.577 115.181 115.700 0.097 0.000 2.469 19 S HA -0.133 4.337 4.470 0.000 0.000 0.238 19 S C 1.212 175.858 174.600 0.077 0.000 0.998 19 S CA 0.901 59.140 58.200 0.065 0.000 0.957 19 S CB -0.185 63.038 63.200 0.038 0.000 0.764 19 S HN 0.462 nan 8.310 nan 0.000 0.514 20 D N 0.685 121.164 120.400 0.132 0.000 2.339 20 D HA 0.191 4.831 4.640 0.000 0.000 0.217 20 D C 0.206 176.571 176.300 0.108 0.000 1.050 20 D CA 0.270 54.351 54.000 0.135 0.000 0.856 20 D CB 0.275 41.182 40.800 0.177 0.000 0.922 20 D HN 0.344 nan 8.370 nan 0.000 0.518 21 L N 0.298 121.560 121.223 0.065 0.000 2.334 21 L HA 0.318 4.658 4.340 0.000 0.000 0.270 21 L C 1.511 178.341 176.870 -0.067 0.000 1.018 21 L CA -0.625 54.201 54.840 -0.022 0.000 0.811 21 L CB 2.278 44.325 42.059 -0.019 0.000 1.271 21 L HN -0.324 nan 8.230 nan 0.000 0.443 22 K N -0.272 120.011 120.400 -0.194 0.000 2.211 22 K HA 0.029 4.350 4.320 0.000 0.000 0.201 22 K C 1.146 177.504 176.600 -0.403 0.000 1.052 22 K CA 0.674 56.754 56.287 -0.346 0.000 0.973 22 K CB 0.312 32.488 32.500 -0.540 0.000 0.766 22 K HN 0.585 nan 8.250 nan 0.000 0.466 23 H N -0.257 118.818 119.070 0.009 0.000 2.520 23 H HA 0.285 4.841 4.556 0.000 0.000 0.284 23 H C -0.221 175.119 175.328 0.020 0.000 1.037 23 H CA -0.135 55.919 56.048 0.011 0.000 1.168 23 H CB 0.667 30.431 29.762 0.003 0.000 1.497 23 H HN -0.014 nan 8.280 nan 0.000 0.547 24 S N 1.643 117.395 115.700 0.087 0.000 2.690 24 S HA 0.379 4.849 4.470 0.000 0.000 0.291 24 S C -2.265 172.372 174.600 0.063 0.000 1.138 24 S CA -1.167 57.082 58.200 0.082 0.000 1.013 24 S CB 1.862 65.114 63.200 0.087 0.000 1.053 24 S HN 0.053 nan 8.310 nan 0.000 0.539 25 P HA 0.205 nan 4.420 nan 0.000 0.271 25 P C -0.978 176.349 177.300 0.044 0.000 1.216 25 P CA -0.184 62.946 63.100 0.049 0.000 0.771 25 P CB 0.344 32.071 31.700 0.045 0.000 0.864 26 K N 3.731 124.153 120.400 0.036 0.000 2.419 26 K HA 0.374 4.694 4.320 0.000 0.000 0.244 26 K C -0.430 176.183 176.600 0.022 0.000 1.045 26 K CA -0.363 55.940 56.287 0.026 0.000 1.004 26 K CB 0.748 33.258 32.500 0.017 0.000 1.376 26 K HN 0.444 nan 8.250 nan 0.000 0.460 27 L N 1.287 122.525 121.223 0.025 0.000 2.322 27 L HA 0.433 4.774 4.340 0.000 0.000 0.279 27 L C -0.517 176.362 176.870 0.015 0.000 1.036 27 L CA -0.699 54.157 54.840 0.027 0.000 0.807 27 L CB 1.609 43.688 42.059 0.033 0.000 1.226 27 L HN 0.610 nan 8.230 nan 0.000 0.433 28 C N 5.605 124.914 119.300 0.015 0.000 2.431 28 C HA 0.603 5.063 4.460 0.000 0.000 0.321 28 C C -0.605 174.396 174.990 0.018 0.000 1.202 28 C CA -0.719 58.303 59.018 0.006 0.000 1.398 28 C CB 0.308 28.041 27.740 -0.012 0.000 2.047 28 C HN 0.562 nan 8.230 nan 0.000 0.465 29 I N 6.783 127.363 120.570 0.017 0.000 2.377 29 I HA 0.471 4.641 4.170 0.000 0.000 0.293 29 I C -0.040 176.089 176.117 0.019 0.000 0.987 29 I CA -0.549 60.766 61.300 0.024 0.000 1.185 29 I CB 1.539 39.553 38.000 0.023 0.000 1.341 29 I HN 0.594 nan 8.210 nan 0.000 0.455 30 I N 5.032 125.617 120.570 0.024 0.000 2.389 30 I HA 0.416 4.586 4.170 0.000 0.000 0.288 30 I C 0.276 176.413 176.117 0.032 0.000 0.999 30 I CA 0.018 61.331 61.300 0.021 0.000 1.129 30 I CB 2.061 40.070 38.000 0.014 0.000 1.288 30 I HN 0.603 nan 8.210 nan 0.000 0.444 31 T N 4.315 118.889 114.554 0.034 0.000 2.618 31 T HA 0.358 4.709 4.350 0.000 0.000 0.293 31 T C -1.148 173.587 174.700 0.058 0.000 1.093 31 T CA -0.287 61.844 62.100 0.052 0.000 1.061 31 T CB 1.473 70.370 68.868 0.048 0.000 1.498 31 T HN 0.619 nan 8.240 nan 0.000 0.494 32 C N 1.947 121.301 119.300 0.089 0.000 2.362 32 C HA 0.636 5.096 4.460 0.000 0.000 0.363 32 C C 2.298 177.312 174.990 0.039 0.000 1.220 32 C CA -0.442 58.634 59.018 0.096 0.000 2.379 32 C CB -0.117 27.759 27.740 0.227 0.000 2.351 32 C HN 0.947 nan 8.230 nan 0.000 0.582 33 M N 1.303 120.927 119.600 0.040 0.000 2.618 33 M HA 0.156 4.636 4.480 0.000 0.000 0.240 33 M C 0.540 176.836 176.300 -0.007 0.000 1.123 33 M CA 0.582 55.891 55.300 0.015 0.000 1.060 33 M CB -0.556 32.059 32.600 0.025 0.000 1.535 33 M HN 0.617 nan 8.290 nan 0.000 0.507 34 D N 2.819 123.206 120.400 -0.022 0.000 2.586 34 D HA -0.082 4.558 4.640 0.000 0.000 0.234 34 D C 0.992 177.235 176.300 -0.095 0.000 1.132 34 D CA 0.807 54.761 54.000 -0.077 0.000 0.860 34 D CB 1.082 41.732 40.800 -0.250 0.000 1.159 34 D HN 0.526 nan 8.370 nan 0.000 0.490 35 S N 4.103 119.767 115.700 -0.059 0.000 2.447 35 S HA -0.146 4.324 4.470 0.000 0.000 0.233 35 S C 1.555 176.117 174.600 -0.064 0.000 1.006 35 S CA 0.560 58.730 58.200 -0.049 0.000 0.957 35 S CB 0.043 63.226 63.200 -0.027 0.000 0.773 35 S HN 0.537 nan 8.310 nan 0.000 0.507 36 R N 0.353 120.797 120.500 -0.093 0.000 2.307 36 R HA 0.304 4.644 4.340 0.000 0.000 0.199 36 R C 1.590 177.827 176.300 -0.104 0.000 1.000 36 R CA 0.538 56.585 56.100 -0.088 0.000 1.023 36 R CB -0.354 29.893 30.300 -0.088 0.000 0.908 36 R HN 0.434 nan 8.270 nan 0.000 0.473 37 L N 0.514 121.658 121.223 -0.132 0.000 2.446 37 L HA 0.126 4.466 4.340 0.000 0.000 0.219 37 L C 0.715 177.548 176.870 -0.061 0.000 1.116 37 L CA 0.013 54.788 54.840 -0.109 0.000 0.844 37 L CB 0.070 42.049 42.059 -0.133 0.000 0.970 37 L HN 0.085 nan 8.230 nan 0.000 0.457 38 I N 0.927 121.466 120.570 -0.052 0.000 2.683 38 I HA -0.145 4.025 4.170 0.000 0.000 0.286 38 I C 1.156 177.256 176.117 -0.028 0.000 1.175 38 I CA 0.464 61.743 61.300 -0.034 0.000 1.429 38 I CB 0.452 38.435 38.000 -0.028 0.000 1.371 38 I HN 0.250 nan 8.210 nan 0.000 0.569 39 D N 2.529 122.916 120.400 -0.021 0.000 3.821 39 D HA -0.276 4.364 4.640 0.000 0.000 0.204 39 D C 1.265 177.556 176.300 -0.015 0.000 1.303 39 D CA 2.089 56.079 54.000 -0.016 0.000 2.340 39 D CB -0.669 40.122 40.800 -0.015 0.000 1.233 39 D HN 0.492 nan 8.370 nan 0.000 0.420 40 L N 1.173 122.384 121.223 -0.019 0.000 2.013 40 L HA -0.069 4.271 4.340 0.000 0.000 0.212 40 L C 2.608 179.470 176.870 -0.014 0.000 1.073 40 L CA 2.530 57.360 54.840 -0.017 0.000 0.753 40 L CB -0.861 41.185 42.059 -0.023 0.000 0.890 40 L HN 0.472 nan 8.230 nan 0.000 0.432 41 L N -0.492 120.720 121.223 -0.018 0.000 2.046 41 L HA -0.185 4.155 4.340 0.000 0.000 0.208 41 L C 2.357 179.225 176.870 -0.004 0.000 1.077 41 L CA 1.733 56.567 54.840 -0.010 0.000 0.747 41 L CB -0.779 41.272 42.059 -0.013 0.000 0.896 41 L HN 0.315 nan 8.230 nan 0.000 0.432 42 E N -0.446 119.750 120.200 -0.006 0.000 2.038 42 E HA -0.226 4.124 4.350 0.000 0.000 0.195 42 E C 2.300 178.899 176.600 -0.002 0.000 1.000 42 E CA 1.443 57.841 56.400 -0.004 0.000 0.803 42 E CB -0.210 29.486 29.700 -0.006 0.000 0.750 42 E HN 0.253 nan 8.360 nan 0.000 0.448 43 R N 0.234 120.731 120.500 -0.004 0.000 2.096 43 R HA 0.021 4.361 4.340 0.000 0.000 0.235 43 R C 2.117 178.417 176.300 -0.001 0.000 1.127 43 R CA 1.371 57.470 56.100 -0.002 0.000 0.968 43 R CB -0.824 29.474 30.300 -0.004 0.000 0.861 43 R HN 0.241 nan 8.270 nan 0.000 0.440 44 A N 0.072 122.892 122.820 -0.001 0.000 1.972 44 A HA -0.067 4.253 4.320 0.000 0.000 0.219 44 A C 1.848 179.433 177.584 0.002 0.000 1.169 44 A CA 1.160 53.198 52.037 0.001 0.000 0.635 44 A CB -0.353 18.648 19.000 0.003 0.000 0.810 44 A HN 0.249 nan 8.150 nan 0.000 0.446 45 L N -1.382 119.843 121.223 0.003 0.000 2.592 45 L HA 0.240 4.580 4.340 0.000 0.000 0.227 45 L C 1.497 178.369 176.870 0.003 0.000 1.127 45 L CA 0.422 55.264 54.840 0.004 0.000 0.884 45 L CB -0.089 41.975 42.059 0.007 0.000 1.065 45 L HN 0.531 nan 8.230 nan 0.000 0.457 46 G N 1.407 110.208 108.800 0.003 0.000 2.221 46 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 46 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 46 G C 0.058 174.962 174.900 0.006 0.000 1.041 46 G CA 0.050 45.152 45.100 0.004 0.000 0.807 46 G HN 0.301 nan 8.290 nan 0.000 0.502 47 I N -0.013 120.560 120.570 0.005 0.000 2.525 47 I HA 0.715 4.885 4.170 0.000 0.000 0.301 47 I C 0.996 177.115 176.117 0.003 0.000 0.992 47 I CA -0.174 61.129 61.300 0.006 0.000 1.162 47 I CB 1.918 39.922 38.000 0.007 0.000 1.332 47 I HN 0.218 nan 8.210 nan 0.000 0.458 48 G N 3.311 112.112 108.800 0.003 0.000 3.022 48 G HA2 0.439 4.399 3.960 0.000 0.000 0.284 48 G HA3 0.439 4.399 3.960 0.000 0.000 0.284 48 G C -1.159 173.736 174.900 -0.009 0.000 1.375 48 G CA -0.912 44.186 45.100 -0.003 0.000 0.902 48 G HN 0.559 nan 8.290 nan 0.000 0.538 49 R N -0.456 120.034 120.500 -0.017 0.000 2.502 49 R HA 0.390 4.730 4.340 0.000 0.000 0.292 49 R C 1.335 177.612 176.300 -0.038 0.000 0.998 49 R CA 1.694 57.776 56.100 -0.030 0.000 1.056 49 R CB -0.080 30.197 30.300 -0.038 0.000 0.939 49 R HN 1.651 nan 8.270 nan 0.000 0.411 50 G N 3.527 112.302 108.800 -0.042 0.000 2.205 50 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 50 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 50 G C 0.386 175.279 174.900 -0.011 0.000 0.980 50 G CA 0.362 45.432 45.100 -0.049 0.000 0.632 50 G HN 0.727 nan 8.290 nan 0.000 0.533 51 D N 0.626 121.025 120.400 -0.001 0.000 2.289 51 D HA 0.474 5.115 4.640 0.000 0.000 0.207 51 D C 1.311 177.620 176.300 0.016 0.000 0.966 51 D CA 1.646 55.655 54.000 0.016 0.000 0.868 51 D CB 0.325 41.134 40.800 0.016 0.000 0.943 51 D HN 1.213 nan 8.370 nan 0.000 0.514 52 A N -0.274 122.550 122.820 0.007 0.000 2.605 52 A HA 0.528 4.848 4.320 0.000 0.000 0.294 52 A C -1.272 176.313 177.584 0.001 0.000 1.062 52 A CA -0.823 51.219 52.037 0.009 0.000 0.682 52 A CB 1.290 20.298 19.000 0.012 0.000 1.278 52 A HN -0.187 nan 8.150 nan 0.000 0.410 53 K N 0.218 120.618 120.400 0.001 0.000 2.205 53 K HA 0.627 4.947 4.320 0.000 0.000 0.279 53 K C -0.814 175.785 176.600 -0.001 0.000 1.027 53 K CA -0.148 56.137 56.287 -0.004 0.000 0.932 53 K CB 1.538 34.034 32.500 -0.008 0.000 1.032 53 K HN 0.450 nan 8.250 nan 0.000 0.466 54 V N 4.734 124.647 119.914 -0.002 0.000 2.483 54 V HA 0.469 4.590 4.120 0.000 0.000 0.297 54 V C -0.336 175.759 176.094 0.001 0.000 1.027 54 V CA -0.799 61.501 62.300 0.001 0.000 0.855 54 V CB 1.286 33.109 31.823 0.000 0.000 0.995 54 V HN 0.601 nan 8.190 nan 0.000 0.424 55 I N 4.704 125.276 120.570 0.004 0.000 2.412 55 I HA 0.582 4.752 4.170 0.000 0.000 0.296 55 I C -0.174 175.949 176.117 0.010 0.000 0.987 55 I CA -0.523 60.781 61.300 0.005 0.000 1.180 55 I CB 1.736 39.739 38.000 0.004 0.000 1.340 55 I HN 0.500 nan 8.210 nan 0.000 0.455 56 K N 5.141 125.547 120.400 0.011 0.000 2.501 56 K HA 0.479 4.800 4.320 0.000 0.000 0.252 56 K C -1.374 175.238 176.600 0.019 0.000 0.934 56 K CA -0.914 55.383 56.287 0.017 0.000 0.797 56 K CB 2.310 34.818 32.500 0.012 0.000 1.270 56 K HN 0.722 nan 8.250 nan 0.000 0.431 57 N N -0.313 118.402 118.700 0.026 0.000 3.204 57 N HA 0.400 5.140 4.740 0.000 0.000 0.285 57 N C -1.521 174.011 175.510 0.036 0.000 1.536 57 N CA -0.990 52.077 53.050 0.028 0.000 0.832 57 N CB 0.612 39.113 38.487 0.022 0.000 1.645 57 N HN 0.417 nan 8.380 nan 0.000 0.586 58 A N -0.916 121.926 122.820 0.037 0.000 2.438 58 A HA 0.549 4.869 4.320 0.000 0.000 0.280 58 A C 1.340 178.945 177.584 0.034 0.000 1.160 58 A CA 0.407 52.470 52.037 0.043 0.000 0.821 58 A CB -1.693 17.334 19.000 0.044 0.000 1.101 58 A HN 1.871 nan 8.150 nan 0.000 0.515 59 G N 2.799 111.630 108.800 0.052 0.000 2.143 59 G HA2 -0.282 3.678 3.960 0.000 0.000 0.249 59 G HA3 -0.282 3.678 3.960 0.000 0.000 0.249 59 G C 0.253 175.165 174.900 0.021 0.000 0.981 59 G CA 0.448 45.564 45.100 0.027 0.000 0.665 59 G HN 2.258 nan 8.290 nan 0.000 0.528 60 N N -1.084 117.639 118.700 0.038 0.000 2.699 60 N HA -0.232 4.508 4.740 0.000 0.000 0.256 60 N C 0.056 175.572 175.510 0.008 0.000 0.993 60 N CA 1.469 54.536 53.050 0.029 0.000 0.759 60 N CB -1.748 36.766 38.487 0.045 0.000 0.906 60 N HN 0.711 nan 8.380 nan 0.000 0.541 61 I N 0.486 121.057 120.570 0.001 0.000 2.365 61 I HA 0.160 4.331 4.170 0.000 0.000 0.291 61 I C 0.717 176.829 176.117 -0.009 0.000 1.004 61 I CA -1.064 60.230 61.300 -0.010 0.000 1.311 61 I CB 1.690 39.679 38.000 -0.018 0.000 1.401 61 I HN -0.077 nan 8.210 nan 0.000 0.491 62 V N 6.526 126.431 119.914 -0.014 0.000 2.370 62 V HA 0.062 4.182 4.120 0.000 0.000 0.257 62 V C 0.023 176.108 176.094 -0.015 0.000 1.064 62 V CA -0.205 62.087 62.300 -0.015 0.000 0.975 62 V CB -0.088 31.722 31.823 -0.021 0.000 1.067 62 V HN 0.774 nan 8.190 nan 0.000 0.485 63 D N 2.486 122.880 120.400 -0.010 0.000 2.650 63 D HA 0.245 4.885 4.640 0.000 0.000 0.255 63 D C 0.661 176.959 176.300 -0.004 0.000 1.135 63 D CA -0.838 53.157 54.000 -0.008 0.000 1.099 63 D CB 0.674 41.470 40.800 -0.007 0.000 1.273 63 D HN 0.166 nan 8.370 nan 0.000 0.628 64 D N -0.317 120.082 120.400 -0.001 0.000 2.123 64 D HA -0.095 4.545 4.640 0.000 0.000 0.196 64 D C 1.978 178.282 176.300 0.007 0.000 0.992 64 D CA 1.860 55.862 54.000 0.004 0.000 0.833 64 D CB -0.559 40.244 40.800 0.005 0.000 0.954 64 D HN 0.669 nan 8.370 nan 0.000 0.455 65 G N 0.878 109.682 108.800 0.008 0.000 2.418 65 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 65 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 65 G C 1.917 176.822 174.900 0.008 0.000 1.158 65 G CA 0.590 45.696 45.100 0.010 0.000 0.771 65 G HN 0.226 nan 8.290 nan 0.000 0.545 66 V N 1.082 120.999 119.914 0.004 0.000 2.307 66 V HA -0.131 3.989 4.120 0.000 0.000 0.245 66 V C 2.789 178.882 176.094 -0.002 0.000 1.045 66 V CA 1.489 63.789 62.300 0.001 0.000 1.024 66 V CB -0.352 31.470 31.823 -0.002 0.000 0.651 66 V HN 0.391 nan 8.190 nan 0.000 0.449 67 I N -0.470 120.099 120.570 -0.001 0.000 2.226 67 I HA -0.278 3.893 4.170 0.000 0.000 0.245 67 I C 2.736 178.858 176.117 0.009 0.000 1.100 67 I CA 1.640 62.939 61.300 -0.001 0.000 1.374 67 I CB -0.369 37.633 38.000 0.003 0.000 1.057 67 I HN 0.192 nan 8.210 nan 0.000 0.413 68 R N 0.078 120.588 120.500 0.017 0.000 2.096 68 R HA -0.108 4.232 4.340 0.000 0.000 0.235 68 R C 2.507 178.820 176.300 0.022 0.000 1.127 68 R CA 1.535 57.652 56.100 0.028 0.000 0.968 68 R CB -0.242 30.073 30.300 0.026 0.000 0.861 68 R HN 0.211 nan 8.270 nan 0.000 0.440 69 S N 0.020 115.726 115.700 0.010 0.000 2.371 69 S HA -0.065 4.405 4.470 0.000 0.000 0.224 69 S C 1.946 176.540 174.600 -0.011 0.000 1.029 69 S CA 1.050 59.252 58.200 0.003 0.000 0.978 69 S CB -0.064 63.137 63.200 0.002 0.000 0.833 69 S HN 0.487 nan 8.310 nan 0.000 0.466 70 A N 1.534 124.341 122.820 -0.021 0.000 1.898 70 A HA 0.128 4.448 4.320 0.000 0.000 0.216 70 A C 2.326 179.855 177.584 -0.091 0.000 1.181 70 A CA 1.648 53.656 52.037 -0.049 0.000 0.620 70 A CB -1.024 17.948 19.000 -0.047 0.000 0.819 70 A HN 0.503 nan 8.150 nan 0.000 0.442 71 A N -0.550 122.233 122.820 -0.062 0.000 1.902 71 A HA -0.015 4.306 4.320 0.000 0.000 0.217 71 A C 2.226 179.777 177.584 -0.054 0.000 1.181 71 A CA 1.772 53.756 52.037 -0.089 0.000 0.623 71 A CB -0.931 18.140 19.000 0.119 0.000 0.818 71 A HN 0.375 nan 8.150 nan 0.000 0.443 72 V N -0.157 119.768 119.914 0.019 0.000 2.343 72 V HA -0.276 3.844 4.120 0.000 0.000 0.247 72 V C 3.068 179.156 176.094 -0.010 0.000 1.051 72 V CA 2.001 64.325 62.300 0.040 0.000 1.036 72 V CB -1.181 30.661 31.823 0.031 0.000 0.654 72 V HN 0.629 nan 8.190 nan 0.000 0.451 73 A N -0.247 122.545 122.820 -0.047 0.000 1.908 73 A HA -0.186 4.134 4.320 0.000 0.000 0.218 73 A C 2.155 179.678 177.584 -0.102 0.000 1.181 73 A CA 2.038 54.041 52.037 -0.057 0.000 0.627 73 A CB -0.503 18.465 19.000 -0.053 0.000 0.818 73 A HN 0.533 nan 8.150 nan 0.000 0.445 74 I N -2.185 118.254 120.570 -0.219 0.000 2.193 74 I HA -0.245 3.925 4.170 0.000 0.000 0.240 74 I C 2.390 178.329 176.117 -0.296 0.000 1.084 74 I CA 1.504 62.596 61.300 -0.347 0.000 1.365 74 I CB -0.491 37.118 38.000 -0.652 0.000 1.064 74 I HN 0.433 nan 8.210 nan 0.000 0.410 75 Y N 0.274 120.576 120.300 0.004 0.000 2.337 75 Y HA 0.011 4.561 4.550 0.000 0.000 0.293 75 Y C 2.527 178.429 175.900 0.004 0.000 1.123 75 Y CA 0.598 58.700 58.100 0.004 0.000 1.201 75 Y CB -0.235 38.227 38.460 0.002 0.000 1.011 75 Y HN 0.097 nan 8.280 nan 0.000 0.545 76 A N -0.650 122.242 122.820 0.122 0.000 1.997 76 A HA 0.169 4.489 4.320 0.000 0.000 0.212 76 A C 1.562 179.169 177.584 0.039 0.000 1.178 76 A CA 0.635 52.717 52.037 0.075 0.000 0.698 76 A CB -0.316 18.720 19.000 0.059 0.000 0.842 76 A HN 0.427 nan 8.150 nan 0.000 0.458 77 L N -1.296 119.938 121.223 0.018 0.000 2.906 77 L HA 0.318 4.658 4.340 0.000 0.000 0.255 77 L C 1.371 178.244 176.870 0.004 0.000 1.166 77 L CA 0.398 55.243 54.840 0.008 0.000 0.977 77 L CB 0.421 42.479 42.059 -0.002 0.000 1.313 77 L HN 0.475 nan 8.230 nan 0.000 0.549 78 G N 0.193 108.994 108.800 0.002 0.000 2.168 78 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 78 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 78 G C -0.080 174.809 174.900 -0.019 0.000 0.997 78 G CA 0.050 45.148 45.100 -0.002 0.000 0.708 78 G HN 0.339 nan 8.290 nan 0.000 0.520 79 D N 0.344 120.718 120.400 -0.043 0.000 2.458 79 D HA 0.309 4.949 4.640 0.000 0.000 0.243 79 D C 1.364 177.632 176.300 -0.053 0.000 1.146 79 D CA 0.625 54.599 54.000 -0.043 0.000 0.877 79 D CB 0.710 41.477 40.800 -0.056 0.000 1.176 79 D HN 0.567 nan 8.370 nan 0.000 0.461 80 N N 0.554 119.240 118.700 -0.024 0.000 2.160 80 N HA 0.022 4.762 4.740 0.000 0.000 0.226 80 N C -0.523 174.984 175.510 -0.005 0.000 1.256 80 N CA -0.364 52.674 53.050 -0.019 0.000 0.890 80 N CB 0.688 39.176 38.487 0.001 0.000 1.116 80 N HN 0.430 nan 8.380 nan 0.000 0.517 81 E N 0.560 120.762 120.200 0.003 0.000 2.291 81 E HA 0.451 4.801 4.350 0.000 0.000 0.276 81 E C -1.583 175.033 176.600 0.026 0.000 0.896 81 E CA -0.605 55.813 56.400 0.030 0.000 0.774 81 E CB 1.520 31.279 29.700 0.098 0.000 1.227 81 E HN 0.159 nan 8.360 nan 0.000 0.413 82 I N 5.327 125.899 120.570 0.003 0.000 2.509 82 I HA 0.468 4.638 4.170 0.000 0.000 0.293 82 I C -0.519 175.634 176.117 0.060 0.000 1.020 82 I CA -0.930 60.377 61.300 0.011 0.000 1.088 82 I CB 1.806 39.788 38.000 -0.029 0.000 1.267 82 I HN 0.490 nan 8.210 nan 0.000 0.430 83 I N 6.692 127.312 120.570 0.083 0.000 2.439 83 I HA 0.409 4.579 4.170 0.000 0.000 0.285 83 I C -0.417 175.745 176.117 0.075 0.000 1.021 83 I CA -0.437 60.935 61.300 0.120 0.000 1.091 83 I CB 1.786 39.862 38.000 0.126 0.000 1.242 83 I HN 0.359 nan 8.210 nan 0.000 0.439 84 I N 6.591 127.205 120.570 0.073 0.000 2.395 84 I HA 0.281 4.451 4.170 0.000 0.000 0.289 84 I C -0.359 175.796 176.117 0.062 0.000 1.023 84 I CA -0.619 60.712 61.300 0.051 0.000 1.350 84 I CB 1.478 39.498 38.000 0.034 0.000 1.409 84 I HN 0.212 nan 8.210 nan 0.000 0.507 85 V N 6.093 126.042 119.914 0.058 0.000 2.349 85 V HA 0.446 4.567 4.120 0.000 0.000 0.284 85 V C 0.626 176.768 176.094 0.080 0.000 1.014 85 V CA -0.518 61.821 62.300 0.065 0.000 0.826 85 V CB 1.061 32.920 31.823 0.060 0.000 1.009 85 V HN 0.924 nan 8.190 nan 0.000 0.431 86 G N 3.037 111.877 108.800 0.066 0.000 2.557 86 G HA2 0.668 4.628 3.960 0.000 0.000 0.292 86 G HA3 0.668 4.628 3.960 0.000 0.000 0.292 86 G C -0.675 174.287 174.900 0.105 0.000 1.237 86 G CA -0.315 44.817 45.100 0.054 0.000 0.978 86 G HN 1.040 nan 8.290 nan 0.000 0.498 87 H N -3.228 115.847 119.070 0.010 0.000 3.016 87 H HA 0.633 5.189 4.556 0.000 0.000 0.362 87 H C -0.022 175.311 175.328 0.007 0.000 1.233 87 H CA -0.479 55.574 56.048 0.009 0.000 1.124 87 H CB 0.741 30.507 29.762 0.008 0.000 1.850 87 H HN 0.662 nan 8.280 nan 0.000 0.549 88 T N -0.946 113.638 114.554 0.050 0.000 2.860 88 T HA 0.197 4.547 4.350 0.000 0.000 0.299 88 T C 0.208 174.939 174.700 0.052 0.000 1.045 88 T CA 0.230 62.332 62.100 0.003 0.000 1.071 88 T CB 0.391 69.283 68.868 0.040 0.000 0.985 88 T HN 0.999 nan 8.240 nan 0.000 0.537 89 D N -0.336 120.062 120.400 -0.004 0.000 2.699 89 D HA -0.180 4.460 4.640 0.000 0.000 0.239 89 D C 0.774 177.104 176.300 0.050 0.000 1.136 89 D CA 0.704 54.724 54.000 0.033 0.000 0.668 89 D CB -1.312 39.534 40.800 0.078 0.000 1.060 89 D HN 0.732 nan 8.370 nan 0.000 0.429 90 C N -0.256 118.961 119.300 -0.138 0.000 2.544 90 C HA 0.473 4.934 4.460 0.000 0.000 0.280 90 C C 2.652 177.632 174.990 -0.016 0.000 1.295 90 C CA 1.703 60.624 59.018 -0.161 0.000 1.702 90 C CB -1.070 26.403 27.740 -0.445 0.000 2.090 90 C HN 1.179 nan 8.230 nan 0.000 0.493 91 G N -0.137 108.639 108.800 -0.041 0.000 2.253 91 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 91 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 91 G C 0.886 175.779 174.900 -0.013 0.000 0.998 91 G CA 0.633 45.726 45.100 -0.012 0.000 0.621 91 G HN 0.396 nan 8.290 nan 0.000 0.524 92 M N 0.853 120.441 119.600 -0.020 0.000 2.539 92 M HA 0.187 4.667 4.480 0.000 0.000 0.261 92 M C 2.201 178.482 176.300 -0.033 0.000 1.069 92 M CA 1.475 56.763 55.300 -0.020 0.000 1.081 92 M CB -0.811 31.777 32.600 -0.021 0.000 1.412 92 M HN 0.847 nan 8.290 nan 0.000 0.482 93 A N -0.465 122.332 122.820 -0.039 0.000 2.833 93 A HA 0.310 4.630 4.320 0.000 0.000 0.293 93 A C 1.329 178.897 177.584 -0.027 0.000 1.338 93 A CA -0.120 51.895 52.037 -0.038 0.000 0.959 93 A CB -0.176 18.797 19.000 -0.046 0.000 1.094 93 A HN 0.484 nan 8.150 nan 0.000 0.569 94 R N -0.628 119.859 120.500 -0.020 0.000 2.436 94 R HA 0.158 4.498 4.340 0.000 0.000 0.209 94 R C -0.809 175.488 176.300 -0.004 0.000 0.593 94 R CA -0.199 55.895 56.100 -0.012 0.000 0.818 94 R CB -0.211 30.084 30.300 -0.009 0.000 1.400 94 R HN 0.453 nan 8.270 nan 0.000 0.523 95 L N 1.192 122.411 121.223 -0.005 0.000 2.489 95 L HA -0.034 4.306 4.340 0.000 0.000 0.285 95 L C 0.530 177.406 176.870 0.009 0.000 1.259 95 L CA 0.748 55.591 54.840 0.005 0.000 0.828 95 L CB 0.203 42.262 42.059 0.000 0.000 1.094 95 L HN 0.105 nan 8.230 nan 0.000 0.524 96 D N 0.426 120.838 120.400 0.020 0.000 2.540 96 D HA 0.106 4.747 4.640 0.000 0.000 0.251 96 D C 0.818 177.136 176.300 0.029 0.000 1.159 96 D CA -0.322 53.690 54.000 0.021 0.000 0.974 96 D CB 0.717 41.530 40.800 0.022 0.000 0.996 96 D HN 0.413 nan 8.370 nan 0.000 0.512 97 E N 0.826 121.040 120.200 0.023 0.000 2.086 97 E HA -0.224 4.126 4.350 0.000 0.000 0.205 97 E C 1.295 177.919 176.600 0.040 0.000 1.027 97 E CA 1.545 57.964 56.400 0.031 0.000 0.830 97 E CB 0.087 29.795 29.700 0.014 0.000 0.751 97 E HN 0.453 nan 8.360 nan 0.000 0.456 98 D N 0.129 120.546 120.400 0.028 0.000 2.104 98 D HA -0.152 4.488 4.640 0.000 0.000 0.194 98 D C 2.042 178.360 176.300 0.029 0.000 0.994 98 D CA 0.698 54.713 54.000 0.026 0.000 0.830 98 D CB -0.372 40.439 40.800 0.018 0.000 0.959 98 D HN 0.116 nan 8.370 nan 0.000 0.452 99 L N 0.661 121.901 121.223 0.028 0.000 2.083 99 L HA -0.147 4.193 4.340 0.000 0.000 0.209 99 L C 2.339 179.229 176.870 0.035 0.000 1.083 99 L CA 0.939 55.795 54.840 0.026 0.000 0.752 99 L CB -0.169 41.904 42.059 0.024 0.000 0.899 99 L HN 0.031 nan 8.230 nan 0.000 0.433 100 I N -1.248 119.353 120.570 0.052 0.000 2.202 100 I HA -0.265 3.905 4.170 0.000 0.000 0.242 100 I C 2.427 178.584 176.117 0.066 0.000 1.091 100 I CA 0.896 62.240 61.300 0.074 0.000 1.368 100 I CB -0.238 37.841 38.000 0.132 0.000 1.058 100 I HN 0.040 nan 8.210 nan 0.000 0.410 101 V N 0.067 120.022 119.914 0.069 0.000 2.343 101 V HA -0.309 3.811 4.120 0.000 0.000 0.247 101 V C 2.623 178.734 176.094 0.029 0.000 1.051 101 V CA 2.229 64.563 62.300 0.057 0.000 1.036 101 V CB -0.658 31.196 31.823 0.052 0.000 0.654 101 V HN 0.483 nan 8.190 nan 0.000 0.451 102 S N -0.290 115.424 115.700 0.024 0.000 2.382 102 S HA -0.222 4.248 4.470 0.000 0.000 0.228 102 S C 2.173 176.777 174.600 0.006 0.000 1.027 102 S CA 1.666 59.874 58.200 0.014 0.000 0.991 102 S CB -0.209 62.999 63.200 0.013 0.000 0.823 102 S HN 0.607 nan 8.310 nan 0.000 0.469 103 R N 0.039 120.543 120.500 0.006 0.000 2.075 103 R HA 0.067 4.407 4.340 0.000 0.000 0.232 103 R C 2.595 178.884 176.300 -0.018 0.000 1.126 103 R CA 1.736 57.833 56.100 -0.005 0.000 0.963 103 R CB -0.381 29.917 30.300 -0.003 0.000 0.858 103 R HN 0.472 nan 8.270 nan 0.000 0.435 104 M N -0.133 119.453 119.600 -0.024 0.000 2.086 104 M HA -0.139 4.341 4.480 0.000 0.000 0.261 104 M C 2.421 178.704 176.300 -0.029 0.000 1.067 104 M CA 1.565 56.837 55.300 -0.046 0.000 1.116 104 M CB -0.290 32.272 32.600 -0.063 0.000 1.348 104 M HN 0.023 nan 8.290 nan 0.000 0.407 105 R N 0.497 120.990 120.500 -0.012 0.000 2.193 105 R HA -0.177 4.163 4.340 0.000 0.000 0.229 105 R C 2.005 178.300 176.300 -0.009 0.000 1.110 105 R CA 1.462 57.558 56.100 -0.007 0.000 0.988 105 R CB -0.080 30.222 30.300 0.002 0.000 0.871 105 R HN 0.458 nan 8.270 nan 0.000 0.458 106 E N -0.169 120.024 120.200 -0.010 0.000 2.046 106 E HA -0.144 4.207 4.350 0.000 0.000 0.190 106 E C 0.997 177.588 176.600 -0.014 0.000 0.982 106 E CA 0.709 57.103 56.400 -0.010 0.000 0.800 106 E CB 0.178 29.873 29.700 -0.008 0.000 0.756 106 E HN 0.217 nan 8.360 nan 0.000 0.449 107 L N 0.437 121.648 121.223 -0.020 0.000 2.645 107 L HA 0.135 4.475 4.340 0.000 0.000 0.235 107 L C 1.403 178.259 176.870 -0.023 0.000 1.150 107 L CA 1.319 56.145 54.840 -0.023 0.000 0.911 107 L CB -0.745 41.295 42.059 -0.032 0.000 1.077 107 L HN 0.495 nan 8.230 nan 0.000 0.438 108 G N -0.205 108.583 108.800 -0.019 0.000 2.148 108 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 108 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 108 G C 0.450 175.337 174.900 -0.021 0.000 0.981 108 G CA 0.265 45.355 45.100 -0.017 0.000 0.670 108 G HN 0.173 nan 8.290 nan 0.000 0.528 109 V N 1.211 121.107 119.914 -0.030 0.000 2.557 109 V HA 0.094 4.215 4.120 0.000 0.000 0.301 109 V C 1.210 177.290 176.094 -0.023 0.000 1.026 109 V CA 0.374 62.652 62.300 -0.037 0.000 1.137 109 V CB 0.554 32.341 31.823 -0.060 0.000 0.917 109 V HN 0.512 nan 8.190 nan 0.000 0.484 110 E N 4.509 124.698 120.200 -0.019 0.000 2.529 110 E HA -0.058 4.292 4.350 0.000 0.000 0.259 110 E C 0.832 177.431 176.600 -0.001 0.000 0.966 110 E CA -0.184 56.211 56.400 -0.008 0.000 0.937 110 E CB 0.521 30.218 29.700 -0.006 0.000 0.923 110 E HN 0.560 nan 8.360 nan 0.000 0.468 111 E N 2.711 122.913 120.200 0.004 0.000 2.130 111 E HA -0.254 4.096 4.350 0.000 0.000 0.196 111 E C 1.645 178.256 176.600 0.018 0.000 0.998 111 E CA 0.953 57.360 56.400 0.011 0.000 0.806 111 E CB 0.022 29.728 29.700 0.010 0.000 0.738 111 E HN 0.562 nan 8.360 nan 0.000 0.459 112 E N 0.957 121.166 120.200 0.015 0.000 2.058 112 E HA -0.151 4.199 4.350 0.000 0.000 0.194 112 E C 2.203 178.821 176.600 0.029 0.000 0.997 112 E CA 1.160 57.572 56.400 0.019 0.000 0.801 112 E CB 0.020 29.728 29.700 0.014 0.000 0.746 112 E HN 0.069 nan 8.360 nan 0.000 0.450 113 V N 1.702 121.629 119.914 0.022 0.000 2.261 113 V HA -0.282 3.838 4.120 0.000 0.000 0.246 113 V C 2.659 178.789 176.094 0.060 0.000 1.047 113 V CA 1.907 64.224 62.300 0.029 0.000 1.015 113 V CB -0.546 31.274 31.823 -0.004 0.000 0.642 113 V HN 0.270 nan 8.190 nan 0.000 0.446 114 I N -0.024 120.572 120.570 0.044 0.000 2.151 114 I HA -0.331 3.839 4.170 0.000 0.000 0.243 114 I C 2.627 178.821 176.117 0.128 0.000 1.080 114 I CA 2.236 63.585 61.300 0.081 0.000 1.339 114 I CB -0.476 37.552 38.000 0.047 0.000 1.039 114 I HN 0.433 nan 8.210 nan 0.000 0.409 115 E N 1.341 121.589 120.200 0.080 0.000 2.085 115 E HA -0.244 4.106 4.350 0.000 0.000 0.194 115 E C 1.898 178.543 176.600 0.075 0.000 0.994 115 E CA 1.697 58.137 56.400 0.066 0.000 0.801 115 E CB -0.068 29.656 29.700 0.041 0.000 0.743 115 E HN 0.571 nan 8.360 nan 0.000 0.453 116 N N -0.469 118.283 118.700 0.086 0.000 2.084 116 N HA -0.183 4.557 4.740 0.000 0.000 0.190 116 N C 1.825 177.407 175.510 0.120 0.000 1.030 116 N CA 1.025 54.125 53.050 0.084 0.000 0.849 116 N CB -0.301 38.236 38.487 0.083 0.000 1.012 116 N HN 0.113 nan 8.380 nan 0.000 0.423 117 F N 2.338 122.288 119.950 -0.000 0.000 2.091 117 F HA -0.210 4.317 4.527 0.000 0.000 0.299 117 F C 2.519 178.319 175.800 -0.000 0.000 1.103 117 F CA 1.240 59.240 58.000 0.000 0.000 1.228 117 F CB -0.548 38.452 39.000 0.001 0.000 0.984 117 F HN -0.097 nan 8.300 nan 0.000 0.477 118 S N 0.638 116.376 115.700 0.062 0.000 2.359 118 S HA -0.264 4.206 4.470 0.000 0.000 0.223 118 S C 2.235 176.781 174.600 -0.090 0.000 1.039 118 S CA 1.769 59.946 58.200 -0.037 0.000 1.042 118 S CB -0.773 62.445 63.200 0.031 0.000 0.915 118 S HN 0.564 nan 8.310 nan 0.000 0.439 119 I N 1.080 121.622 120.570 -0.047 0.000 2.439 119 I HA -0.161 4.009 4.170 0.000 0.000 0.251 119 I C 1.363 177.433 176.117 -0.077 0.000 1.139 119 I CA 1.407 62.677 61.300 -0.049 0.000 1.438 119 I CB -0.085 37.903 38.000 -0.020 0.000 1.085 119 I HN 0.177 nan 8.210 nan 0.000 0.427 120 D N -0.050 120.291 120.400 -0.098 0.000 2.183 120 D HA -0.050 4.590 4.640 0.000 0.000 0.205 120 D C 2.003 178.194 176.300 -0.182 0.000 0.962 120 D CA 1.278 55.213 54.000 -0.109 0.000 0.849 120 D CB 0.458 41.221 40.800 -0.062 0.000 0.978 120 D HN 0.313 nan 8.370 nan 0.000 0.488 121 V N 0.475 120.184 119.914 -0.341 0.000 3.484 121 V HA 0.024 4.144 4.120 0.000 0.000 0.252 121 V C 1.920 177.831 176.094 -0.306 0.000 1.282 121 V CA 0.105 62.175 62.300 -0.383 0.000 1.104 121 V CB 0.819 32.233 31.823 -0.682 0.000 0.868 121 V HN 0.044 nan 8.190 nan 0.000 0.457 122 L N 0.453 121.500 121.223 -0.294 0.000 1.946 122 L HA 0.107 4.447 4.340 0.000 0.000 0.213 122 L C 2.305 179.110 176.870 -0.109 0.000 1.149 122 L CA 1.407 56.144 54.840 -0.173 0.000 0.910 122 L CB -1.654 40.328 42.059 -0.129 0.000 0.939 122 L HN 0.289 nan 8.230 nan 0.000 0.501 123 N N 0.394 119.045 118.700 -0.082 0.000 2.171 123 N HA -0.185 4.555 4.740 0.000 0.000 0.200 123 N C -1.372 174.105 175.510 -0.056 0.000 0.991 123 N CA 1.409 54.425 53.050 -0.057 0.000 0.906 123 N CB -2.149 36.311 38.487 -0.046 0.000 1.060 123 N HN 0.399 nan 8.380 nan 0.000 0.510 124 P HA 0.259 nan 4.420 nan 0.000 0.277 124 P C -0.793 176.472 177.300 -0.057 0.000 1.354 124 P CA 0.227 63.292 63.100 -0.057 0.000 0.891 124 P CB 0.939 32.603 31.700 -0.060 0.000 1.058 125 V N 2.915 122.801 119.914 -0.047 0.000 2.751 125 V HA 0.370 4.490 4.120 0.000 0.000 0.241 125 V C 0.001 176.072 176.094 -0.038 0.000 1.851 125 V CA -0.191 62.083 62.300 -0.044 0.000 0.806 125 V CB 0.646 32.439 31.823 -0.050 0.000 1.294 125 V HN 0.602 nan 8.190 nan 0.000 0.509 126 G N 3.985 112.764 108.800 -0.035 0.000 2.510 126 G HA2 0.538 4.498 3.960 0.000 0.000 0.280 126 G HA3 0.538 4.498 3.960 0.000 0.000 0.280 126 G C -0.361 174.518 174.900 -0.035 0.000 1.386 126 G CA -0.219 44.862 45.100 -0.031 0.000 1.047 126 G HN 0.765 nan 8.290 nan 0.000 0.527 127 D N -0.896 119.485 120.400 -0.032 0.000 2.383 127 D HA 0.178 4.818 4.640 0.000 0.000 0.248 127 D C 1.496 177.768 176.300 -0.046 0.000 1.170 127 D CA -0.241 53.736 54.000 -0.038 0.000 0.977 127 D CB 1.098 41.880 40.800 -0.031 0.000 1.120 127 D HN 0.407 nan 8.370 nan 0.000 0.481 128 E N 0.721 120.884 120.200 -0.062 0.000 2.082 128 E HA -0.261 4.089 4.350 0.000 0.000 0.215 128 E C 1.670 178.242 176.600 -0.047 0.000 1.048 128 E CA 1.875 58.229 56.400 -0.077 0.000 0.869 128 E CB -0.017 29.619 29.700 -0.107 0.000 0.773 128 E HN 0.497 nan 8.360 nan 0.000 0.466 129 E N 0.149 120.332 120.200 -0.030 0.000 2.106 129 E HA -0.202 4.148 4.350 0.000 0.000 0.192 129 E C 2.135 178.730 176.600 -0.008 0.000 0.984 129 E CA 1.301 57.694 56.400 -0.010 0.000 0.806 129 E CB -0.227 29.472 29.700 -0.001 0.000 0.750 129 E HN 0.523 nan 8.360 nan 0.000 0.458 130 E N 1.213 121.404 120.200 -0.014 0.000 2.150 130 E HA -0.204 4.146 4.350 0.000 0.000 0.193 130 E C 1.862 178.449 176.600 -0.022 0.000 0.985 130 E CA 1.205 57.596 56.400 -0.015 0.000 0.814 130 E CB -0.276 29.414 29.700 -0.017 0.000 0.752 130 E HN 0.071 nan 8.360 nan 0.000 0.466 131 N N 1.266 119.950 118.700 -0.027 0.000 2.120 131 N HA -0.149 4.591 4.740 0.000 0.000 0.188 131 N C 1.787 177.282 175.510 -0.024 0.000 1.024 131 N CA 1.446 54.478 53.050 -0.030 0.000 0.852 131 N CB -0.071 38.394 38.487 -0.037 0.000 1.003 131 N HN 0.074 nan 8.380 nan 0.000 0.424 132 V N 0.885 120.789 119.914 -0.016 0.000 2.295 132 V HA -0.187 3.933 4.120 0.000 0.000 0.246 132 V C 2.263 178.349 176.094 -0.013 0.000 1.049 132 V CA 1.155 63.453 62.300 -0.004 0.000 1.024 132 V CB -0.494 31.338 31.823 0.015 0.000 0.648 132 V HN 0.350 nan 8.190 nan 0.000 0.447 133 I N 0.287 120.850 120.570 -0.013 0.000 2.208 133 I HA -0.216 3.954 4.170 0.000 0.000 0.245 133 I C 2.602 178.678 176.117 -0.069 0.000 1.097 133 I CA 1.881 63.160 61.300 -0.036 0.000 1.363 133 I CB -1.146 36.846 38.000 -0.014 0.000 1.051 133 I HN 0.436 nan 8.210 nan 0.000 0.413 134 E N 1.313 121.483 120.200 -0.049 0.000 2.077 134 E HA -0.149 4.201 4.350 0.000 0.000 0.193 134 E C 2.259 178.823 176.600 -0.059 0.000 0.989 134 E CA 1.645 58.013 56.400 -0.053 0.000 0.800 134 E CB -0.640 29.037 29.700 -0.039 0.000 0.746 134 E HN 0.413 nan 8.360 nan 0.000 0.452 135 G N -0.032 108.739 108.800 -0.050 0.000 2.422 135 G HA2 -0.203 3.758 3.960 0.000 0.000 0.218 135 G HA3 -0.203 3.758 3.960 0.000 0.000 0.218 135 G C 1.739 176.598 174.900 -0.069 0.000 1.146 135 G CA 0.943 46.015 45.100 -0.047 0.000 0.769 135 G HN 0.257 nan 8.290 nan 0.000 0.547 136 V N 0.582 120.439 119.914 -0.096 0.000 2.295 136 V HA -0.173 3.947 4.120 0.000 0.000 0.246 136 V C 2.779 178.762 176.094 -0.184 0.000 1.049 136 V CA 2.291 64.495 62.300 -0.160 0.000 1.024 136 V CB -0.425 31.239 31.823 -0.265 0.000 0.648 136 V HN 0.323 nan 8.190 nan 0.000 0.447 137 K N -0.492 119.805 120.400 -0.171 0.000 2.063 137 K HA -0.174 4.147 4.320 0.000 0.000 0.208 137 K C 2.425 178.968 176.600 -0.095 0.000 1.048 137 K CA 1.510 57.712 56.287 -0.141 0.000 0.928 137 K CB -0.203 32.231 32.500 -0.111 0.000 0.713 137 K HN 0.337 nan 8.250 nan 0.000 0.442 138 R N 0.393 120.849 120.500 -0.075 0.000 2.081 138 R HA -0.090 4.251 4.340 0.000 0.000 0.235 138 R C 2.314 178.584 176.300 -0.050 0.000 1.131 138 R CA 1.249 57.317 56.100 -0.053 0.000 0.960 138 R CB -0.288 29.987 30.300 -0.042 0.000 0.856 138 R HN 0.166 nan 8.270 nan 0.000 0.436 139 L N 0.575 121.762 121.223 -0.060 0.000 2.027 139 L HA -0.190 4.150 4.340 0.000 0.000 0.206 139 L C 2.332 179.168 176.870 -0.056 0.000 1.074 139 L CA 1.471 56.279 54.840 -0.054 0.000 0.745 139 L CB -0.300 41.723 42.059 -0.061 0.000 0.898 139 L HN 0.131 nan 8.230 nan 0.000 0.433 140 K N -0.546 119.807 120.400 -0.078 0.000 2.211 140 K HA -0.084 4.236 4.320 0.000 0.000 0.203 140 K C 2.081 178.653 176.600 -0.047 0.000 1.050 140 K CA 1.330 57.575 56.287 -0.071 0.000 0.945 140 K CB 0.003 32.439 32.500 -0.106 0.000 0.732 140 K HN 0.196 nan 8.250 nan 0.000 0.451 141 S N 0.479 116.151 115.700 -0.046 0.000 2.496 141 S HA -0.023 4.447 4.470 0.000 0.000 0.224 141 S C 0.800 175.390 174.600 -0.017 0.000 0.996 141 S CA -0.067 58.115 58.200 -0.031 0.000 0.927 141 S CB 0.265 63.445 63.200 -0.034 0.000 0.774 141 S HN 0.170 nan 8.310 nan 0.000 0.524 142 S N 3.119 118.810 115.700 -0.015 0.000 2.510 142 S HA 0.150 4.621 4.470 0.000 0.000 0.279 142 S C -1.428 173.180 174.600 0.013 0.000 1.284 142 S CA -1.524 56.675 58.200 -0.001 0.000 1.059 142 S CB 0.832 64.032 63.200 -0.000 0.000 0.901 142 S HN 0.116 nan 8.310 nan 0.000 0.491 143 P HA -0.037 nan 4.420 nan 0.000 0.228 143 P C 1.088 178.423 177.300 0.057 0.000 1.151 143 P CA 0.687 63.804 63.100 0.028 0.000 0.770 143 P CB 0.123 31.834 31.700 0.018 0.000 0.786 144 L N -1.031 120.234 121.223 0.070 0.000 2.446 144 L HA 0.110 4.451 4.340 0.000 0.000 0.219 144 L C 0.879 177.843 176.870 0.157 0.000 1.116 144 L CA 0.196 55.118 54.840 0.138 0.000 0.844 144 L CB 0.041 42.170 42.059 0.118 0.000 0.970 144 L HN -0.138 nan 8.230 nan 0.000 0.457 145 I N 1.080 121.691 120.570 0.068 0.000 2.307 145 I HA 0.303 4.473 4.170 0.000 0.000 0.289 145 I C -2.185 173.951 176.117 0.032 0.000 1.021 145 I CA -2.648 58.662 61.300 0.017 0.000 1.224 145 I CB 0.431 38.418 38.000 -0.021 0.000 1.376 145 I HN -0.238 nan 8.210 nan 0.000 0.470 146 P HA 0.165 nan 4.420 nan 0.000 0.271 146 P C 0.704 178.013 177.300 0.016 0.000 1.218 146 P CA -0.173 62.959 63.100 0.053 0.000 0.780 146 P CB 0.931 32.680 31.700 0.082 0.000 0.901 147 E N 0.624 120.835 120.200 0.018 0.000 2.338 147 E HA -0.125 4.225 4.350 0.000 0.000 0.197 147 E C 1.448 178.052 176.600 0.007 0.000 1.007 147 E CA 1.097 57.502 56.400 0.008 0.000 0.849 147 E CB -0.129 29.578 29.700 0.012 0.000 0.774 147 E HN 0.507 nan 8.360 nan 0.000 0.506 148 S N 0.447 116.155 115.700 0.013 0.000 2.547 148 S HA -0.046 4.424 4.470 0.000 0.000 0.235 148 S C 0.950 175.549 174.600 -0.001 0.000 0.980 148 S CA 0.166 58.374 58.200 0.013 0.000 0.941 148 S CB -0.104 63.109 63.200 0.021 0.000 0.763 148 S HN 0.003 nan 8.310 nan 0.000 0.532 149 I N 2.914 123.473 120.570 -0.017 0.000 2.371 149 I HA 0.388 4.558 4.170 0.000 0.000 0.290 149 I C 1.077 177.160 176.117 -0.057 0.000 1.028 149 I CA -0.607 60.669 61.300 -0.040 0.000 1.345 149 I CB 0.099 38.061 38.000 -0.064 0.000 1.407 149 I HN 0.189 nan 8.210 nan 0.000 0.501 150 G N 5.946 114.705 108.800 -0.069 0.000 2.370 150 G HA2 0.457 4.418 3.960 0.000 0.000 0.272 150 G HA3 0.457 4.418 3.960 0.000 0.000 0.272 150 G C -0.516 174.192 174.900 -0.320 0.000 1.208 150 G CA -0.201 44.797 45.100 -0.170 0.000 0.856 150 G HN 0.394 nan 8.290 nan 0.000 0.500 151 V N 4.816 124.501 119.914 -0.381 0.000 2.443 151 V HA 0.372 4.493 4.120 0.000 0.000 0.293 151 V C -0.639 175.301 176.094 -0.257 0.000 1.021 151 V CA -0.912 61.223 62.300 -0.276 0.000 0.848 151 V CB 1.062 32.806 31.823 -0.131 0.000 0.998 151 V HN 0.761 nan 8.190 nan 0.000 0.424 152 H N 2.498 121.653 119.070 0.143 0.000 2.621 152 H HA 0.756 5.313 4.556 0.001 0.000 0.360 152 H C 0.163 175.579 175.328 0.147 0.000 1.163 152 H CA -0.566 55.596 56.048 0.190 0.000 1.194 152 H CB 2.636 32.457 29.762 0.097 0.000 1.649 152 H HN 0.785 nan 8.280 nan 0.000 0.532 153 G N 1.404 110.389 108.800 0.307 0.000 2.609 153 G HA2 0.572 4.532 3.960 0.000 0.000 0.308 153 G HA3 0.572 4.532 3.960 0.000 0.000 0.308 153 G C -1.029 173.956 174.900 0.141 0.000 1.369 153 G CA -0.489 44.718 45.100 0.179 0.000 0.958 153 G HN 0.380 nan 8.290 nan 0.000 0.499 154 L N 1.573 122.854 121.223 0.096 0.000 2.359 154 L HA 0.667 5.007 4.340 0.000 0.000 0.256 154 L C -0.935 175.968 176.870 0.055 0.000 1.026 154 L CA -1.100 53.781 54.840 0.068 0.000 0.828 154 L CB 2.826 44.918 42.059 0.055 0.000 1.406 154 L HN 0.498 nan 8.230 nan 0.000 0.413 155 I N 1.636 122.233 120.570 0.045 0.000 2.533 155 I HA 0.513 4.683 4.170 0.000 0.000 0.290 155 I C -1.358 174.787 176.117 0.047 0.000 1.056 155 I CA -0.544 60.782 61.300 0.043 0.000 1.057 155 I CB 2.349 40.364 38.000 0.025 0.000 1.240 155 I HN 0.557 nan 8.210 nan 0.000 0.423 156 I N 6.712 127.323 120.570 0.070 0.000 2.460 156 I HA 0.309 4.480 4.170 0.000 0.000 0.298 156 I C -0.411 175.752 176.117 0.076 0.000 0.989 156 I CA -0.548 60.791 61.300 0.064 0.000 1.173 156 I CB 1.317 39.355 38.000 0.063 0.000 1.338 156 I HN 0.574 nan 8.210 nan 0.000 0.456 157 D N 6.456 126.886 120.400 0.051 0.000 2.358 157 D HA -0.027 4.614 4.640 0.000 0.000 0.258 157 D C 0.940 177.274 176.300 0.055 0.000 1.223 157 D CA 0.018 54.048 54.000 0.050 0.000 0.886 157 D CB 1.152 41.970 40.800 0.030 0.000 1.120 157 D HN 0.559 nan 8.370 nan 0.000 0.482 158 I N 4.648 125.267 120.570 0.082 0.000 2.700 158 I HA -0.207 3.964 4.170 0.000 0.000 0.261 158 I C 1.430 177.560 176.117 0.022 0.000 1.219 158 I CA 0.992 62.327 61.300 0.058 0.000 1.463 158 I CB -0.105 37.964 38.000 0.115 0.000 1.092 158 I HN 0.381 nan 8.210 nan 0.000 0.452 159 N N -1.138 117.577 118.700 0.025 0.000 2.454 159 N HA 0.026 4.767 4.740 0.000 0.000 0.177 159 N C 1.723 177.239 175.510 0.009 0.000 1.049 159 N CA 1.419 54.477 53.050 0.014 0.000 0.887 159 N CB 0.021 38.517 38.487 0.016 0.000 1.095 159 N HN 0.483 nan 8.380 nan 0.000 0.446 160 T N -3.512 111.049 114.554 0.012 0.000 2.990 160 T HA 0.307 4.657 4.350 0.000 0.000 0.249 160 T C 1.409 176.114 174.700 0.008 0.000 1.039 160 T CA 0.892 62.998 62.100 0.009 0.000 1.036 160 T CB 0.587 69.461 68.868 0.010 0.000 0.994 160 T HN 0.210 nan 8.240 nan 0.000 0.489 161 G N 1.782 110.588 108.800 0.011 0.000 2.176 161 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 161 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 161 G C 0.132 175.039 174.900 0.012 0.000 0.979 161 G CA 0.122 45.227 45.100 0.009 0.000 0.641 161 G HN 0.830 nan 8.290 nan 0.000 0.530 162 R N 0.332 120.839 120.500 0.013 0.000 2.442 162 R HA 0.522 4.862 4.340 0.000 0.000 0.291 162 R C 0.350 176.659 176.300 0.015 0.000 1.069 162 R CA -0.328 55.779 56.100 0.011 0.000 1.022 162 R CB 0.085 30.391 30.300 0.010 0.000 0.976 162 R HN 0.278 nan 8.270 nan 0.000 0.443 163 L N 4.464 125.693 121.223 0.011 0.000 2.312 163 L HA 0.380 4.720 4.340 0.000 0.000 0.281 163 L C 0.092 176.969 176.870 0.011 0.000 1.070 163 L CA -0.298 54.550 54.840 0.014 0.000 0.805 163 L CB 1.332 43.396 42.059 0.009 0.000 1.174 163 L HN 0.543 nan 8.230 nan 0.000 0.434 164 K N 5.471 125.881 120.400 0.016 0.000 2.413 164 K HA 0.479 4.800 4.320 0.000 0.000 0.257 164 K C -2.641 173.970 176.600 0.018 0.000 0.946 164 K CA -1.708 54.587 56.287 0.013 0.000 0.823 164 K CB 2.029 34.539 32.500 0.015 0.000 1.109 164 K HN 0.192 nan 8.250 nan 0.000 0.427 165 P HA 0.102 nan 4.420 nan 0.000 0.280 165 P C -0.103 177.218 177.300 0.035 0.000 1.244 165 P CA -0.312 62.799 63.100 0.018 0.000 0.784 165 P CB 1.295 32.990 31.700 -0.009 0.000 0.913 166 L N 1.876 123.141 121.223 0.071 0.000 2.467 166 L HA 0.268 4.608 4.340 0.000 0.000 0.213 166 L C 0.314 177.283 176.870 0.164 0.000 1.053 166 L CA 0.475 55.372 54.840 0.095 0.000 0.847 166 L CB 0.108 42.223 42.059 0.093 0.000 1.075 166 L HN 0.371 nan 8.230 nan 0.000 0.479 167 Y N 0.555 120.881 120.300 0.042 0.000 2.399 167 Y HA 0.527 5.077 4.550 0.000 0.000 0.327 167 Y C -1.700 174.264 175.900 0.107 0.000 1.111 167 Y CA -1.002 57.131 58.100 0.055 0.000 1.047 167 Y CB 1.187 39.672 38.460 0.042 0.000 1.259 167 Y HN -0.217 nan 8.280 nan 0.000 0.434 168 L N 6.256 127.154 121.223 -0.542 0.000 2.319 168 L HA 0.403 4.744 4.340 0.000 0.000 0.281 168 L C -0.585 176.064 176.870 -0.368 0.000 1.005 168 L CA -0.671 54.033 54.840 -0.227 0.000 0.828 168 L CB 1.481 43.441 42.059 -0.165 0.000 1.227 168 L HN 0.675 nan 8.230 nan 0.000 0.415 169 D N 2.467 122.963 120.400 0.159 0.000 2.506 169 D HA 0.512 5.152 4.640 0.000 0.000 0.272 169 D C -0.209 176.211 176.300 0.200 0.000 1.214 169 D CA 0.263 54.316 54.000 0.087 0.000 1.067 169 D CB 0.914 41.700 40.800 -0.023 0.000 1.117 169 D HN 0.555 nan 8.370 nan 0.000 0.578 170 E N 0.000 120.269 120.200 0.115 0.000 2.725 170 E HA 0.000 4.350 4.350 0.000 0.000 0.291 170 E CA 0.000 56.459 56.400 0.099 0.000 0.976 170 E CB 0.000 29.793 29.700 0.155 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440