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 1v7n_1_Y DATA FIRST_RESID 8 DATA SEQUENCE DLRVLSKLLR DSHVLHSRLS QcPEVHPLPT PVLLPAVDFS LGEWKTQMEE DATA SEQUENCE TKAQDILGAV TLLLEGVMAA RGQLGPTcLS SLLGQLSGQV RLLLGALQSL DATA SEQUENCE LGTQLPPRGR TTAHKDPNAI FLSFQHLLRG KVRFLMLVG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.311 176.300 0.018 0.000 2.045 8 D CA 0.000 54.010 54.000 0.017 0.000 0.868 8 D CB 0.000 40.810 40.800 0.016 0.000 0.688 9 L N 0.995 122.227 121.223 0.015 0.000 2.563 9 L HA -0.198 4.142 4.340 -0.000 0.000 0.230 9 L C 2.884 179.764 176.870 0.016 0.000 1.162 9 L CA 2.267 57.116 54.840 0.015 0.000 0.812 9 L CB -0.397 41.668 42.059 0.010 0.000 0.935 9 L HN 0.694 nan 8.230 nan 0.000 0.451 10 R N -0.688 119.823 120.500 0.017 0.000 2.200 10 R HA 0.017 4.357 4.340 -0.000 0.000 0.208 10 R C 1.993 178.308 176.300 0.024 0.000 1.033 10 R CA 1.169 57.281 56.100 0.019 0.000 1.000 10 R CB -1.656 28.655 30.300 0.019 0.000 0.906 10 R HN 0.449 nan 8.270 nan 0.000 0.462 11 V N -0.864 119.066 119.914 0.027 0.000 2.720 11 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 11 V C 2.269 178.383 176.094 0.034 0.000 1.082 11 V CA 1.837 64.159 62.300 0.036 0.000 1.101 11 V CB -0.620 31.227 31.823 0.040 0.000 0.693 11 V HN 0.425 nan 8.190 nan 0.000 0.479 12 L N 1.124 122.359 121.223 0.021 0.000 2.240 12 L HA 0.092 4.432 4.340 -0.000 0.000 0.211 12 L C 2.186 179.056 176.870 0.000 0.000 1.106 12 L CA 1.837 56.676 54.840 -0.002 0.000 0.793 12 L CB -0.480 41.576 42.059 -0.006 0.000 0.927 12 L HN 0.366 nan 8.230 nan 0.000 0.446 13 S N 0.565 116.274 115.700 0.015 0.000 2.363 13 S HA -0.057 4.413 4.470 -0.000 0.000 0.184 13 S C 2.076 176.693 174.600 0.030 0.000 1.256 13 S CA 1.147 59.359 58.200 0.021 0.000 1.818 13 S CB -1.036 62.175 63.200 0.019 0.000 0.781 13 S HN 0.509 nan 8.310 nan 0.000 0.371 14 K N 1.049 121.470 120.400 0.034 0.000 2.091 14 K HA -0.294 4.026 4.320 -0.000 0.000 0.225 14 K C 1.970 178.604 176.600 0.056 0.000 1.028 14 K CA 2.350 58.663 56.287 0.043 0.000 0.965 14 K CB -2.001 30.524 32.500 0.042 0.000 0.786 14 K HN 0.238 nan 8.250 nan 0.000 0.459 15 L N 0.353 121.610 121.223 0.056 0.000 1.987 15 L HA -0.195 4.144 4.340 -0.000 0.000 0.230 15 L C 2.739 179.620 176.870 0.019 0.000 1.089 15 L CA 2.405 57.281 54.840 0.061 0.000 0.802 15 L CB -0.767 41.318 42.059 0.044 0.000 0.905 15 L HN 0.548 nan 8.230 nan 0.000 0.441 16 L N -0.801 120.411 121.223 -0.018 0.000 2.043 16 L HA -0.257 4.082 4.340 -0.000 0.000 0.212 16 L C 2.883 179.830 176.870 0.128 0.000 1.075 16 L CA 1.619 56.464 54.840 0.009 0.000 0.752 16 L CB -0.431 41.639 42.059 0.018 0.000 0.891 16 L HN 0.489 nan 8.230 nan 0.000 0.432 17 R N -0.817 119.743 120.500 0.101 0.000 2.055 17 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 17 R C 1.625 178.003 176.300 0.130 0.000 1.135 17 R CA 1.239 57.412 56.100 0.121 0.000 0.959 17 R CB -1.408 28.931 30.300 0.065 0.000 0.854 17 R HN 0.255 nan 8.270 nan 0.000 0.431 18 D N 1.571 122.031 120.400 0.100 0.000 2.149 18 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 18 D C 1.918 178.301 176.300 0.138 0.000 1.001 18 D CA 2.165 56.228 54.000 0.104 0.000 0.849 18 D CB -0.120 40.737 40.800 0.094 0.000 0.939 18 D HN 0.382 nan 8.370 nan 0.000 0.449 19 S N -0.422 115.366 115.700 0.148 0.000 2.345 19 S HA -0.207 4.263 4.470 -0.000 0.000 0.220 19 S C 1.991 176.691 174.600 0.168 0.000 1.031 19 S CA 1.068 59.374 58.200 0.178 0.000 0.996 19 S CB -0.346 62.908 63.200 0.090 0.000 0.882 19 S HN 0.289 nan 8.310 nan 0.000 0.445 20 H N 0.815 119.963 119.070 0.131 0.000 2.319 20 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 20 H C 2.405 177.778 175.328 0.075 0.000 1.092 20 H CA 1.734 57.846 56.048 0.108 0.000 1.302 20 H CB -0.776 29.015 29.762 0.049 0.000 1.373 20 H HN 0.302 nan 8.280 nan 0.000 0.497 21 V N 1.426 121.460 119.914 0.200 0.000 2.278 21 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 21 V C 2.902 179.056 176.094 0.100 0.000 1.062 21 V CA 1.780 64.148 62.300 0.114 0.000 1.038 21 V CB -0.798 31.081 31.823 0.094 0.000 0.646 21 V HN 0.293 nan 8.190 nan 0.000 0.447 22 L N -0.880 120.429 121.223 0.143 0.000 1.948 22 L HA -0.271 4.068 4.340 -0.000 0.000 0.212 22 L C 2.561 179.474 176.870 0.073 0.000 1.074 22 L CA 2.392 57.328 54.840 0.160 0.000 0.753 22 L CB -0.736 41.486 42.059 0.272 0.000 0.888 22 L HN 0.474 nan 8.230 nan 0.000 0.432 23 H N -1.425 117.557 119.070 -0.148 0.000 2.368 23 H HA -0.274 4.282 4.556 -0.000 0.000 0.292 23 H C 2.456 177.543 175.328 -0.401 0.000 1.117 23 H CA 1.656 57.306 56.048 -0.664 0.000 1.231 23 H CB 0.207 29.756 29.762 -0.355 0.000 1.359 23 H HN 0.364 nan 8.280 nan 0.000 0.490 24 S N -0.169 115.486 115.700 -0.075 0.000 2.428 24 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 24 S C 2.028 176.576 174.600 -0.087 0.000 1.014 24 S CA 0.638 58.770 58.200 -0.114 0.000 0.957 24 S CB -0.067 63.112 63.200 -0.035 0.000 0.784 24 S HN 0.445 nan 8.310 nan 0.000 0.499 25 R N 0.615 121.084 120.500 -0.050 0.000 2.117 25 R HA -0.099 4.241 4.340 -0.000 0.000 0.243 25 R C 2.153 178.417 176.300 -0.061 0.000 1.143 25 R CA 1.358 57.437 56.100 -0.035 0.000 0.968 25 R CB -0.901 29.400 30.300 0.001 0.000 0.863 25 R HN 0.352 nan 8.270 nan 0.000 0.444 26 L N 1.774 122.931 121.223 -0.109 0.000 2.012 26 L HA -0.323 4.017 4.340 -0.000 0.000 0.236 26 L C 1.954 178.784 176.870 -0.066 0.000 1.099 26 L CA 2.641 57.420 54.840 -0.102 0.000 0.821 26 L CB -1.518 40.447 42.059 -0.156 0.000 0.918 26 L HN 0.288 nan 8.230 nan 0.000 0.445 27 S N -0.797 114.852 115.700 -0.084 0.000 2.512 27 S HA -0.251 4.219 4.470 -0.000 0.000 0.253 27 S C 1.487 176.058 174.600 -0.047 0.000 0.984 27 S CA 1.442 59.601 58.200 -0.068 0.000 0.962 27 S CB -0.665 62.486 63.200 -0.082 0.000 0.747 27 S HN 0.780 nan 8.310 nan 0.000 0.525 28 Q N -0.464 119.313 119.800 -0.039 0.000 2.392 28 Q HA 0.234 4.573 4.340 -0.000 0.000 0.203 28 Q C 0.206 176.198 176.000 -0.013 0.000 0.917 28 Q CA -0.119 55.670 55.803 -0.024 0.000 0.939 28 Q CB 0.080 28.806 28.738 -0.019 0.000 1.063 28 Q HN 0.502 nan 8.270 nan 0.000 0.516 29 c N 2.273 120.866 118.600 -0.013 0.000 2.534 29 c HA 0.399 4.969 4.570 -0.000 0.000 0.385 29 c C -1.720 172.365 174.090 -0.008 0.000 1.264 29 c CA -1.149 55.180 56.329 -0.000 0.000 2.342 29 c CB 0.432 42.949 42.510 0.012 0.000 2.564 29 c HN 0.307 nan 8.230 nan 0.000 0.603 30 P HA 0.275 nan 4.420 nan 0.000 0.314 30 P C -0.587 176.716 177.300 0.005 0.000 1.306 30 P CA -0.622 62.477 63.100 -0.000 0.000 0.782 30 P CB 0.140 31.849 31.700 0.014 0.000 1.337 31 E N -0.843 119.366 120.200 0.016 0.000 1.241 31 E HA -0.139 4.211 4.350 -0.000 0.000 0.167 31 E C -0.475 176.120 176.600 -0.008 0.000 0.876 31 E CA 0.176 56.605 56.400 0.048 0.000 0.426 31 E CB -1.125 28.746 29.700 0.284 0.000 1.048 31 E HN 0.087 nan 8.360 nan 0.000 0.244 32 V N 2.331 122.152 119.914 -0.154 0.000 2.397 32 V HA -0.003 4.117 4.120 -0.000 0.000 0.262 32 V C 0.068 176.000 176.094 -0.269 0.000 1.047 32 V CA 0.338 62.575 62.300 -0.105 0.000 1.003 32 V CB 0.087 31.871 31.823 -0.064 0.000 1.037 32 V HN 0.292 nan 8.190 nan 0.000 0.480 33 H N 5.722 124.809 119.070 0.028 0.000 2.492 33 H HA 0.474 5.030 4.556 -0.000 0.000 0.345 33 H C -2.067 173.281 175.328 0.033 0.000 1.136 33 H CA -1.777 54.288 56.048 0.027 0.000 1.202 33 H CB 1.078 30.853 29.762 0.021 0.000 1.524 33 H HN 0.439 nan 8.280 nan 0.000 0.506 34 P HA -0.133 nan 4.420 nan 0.000 0.268 34 P C -0.452 176.906 177.300 0.096 0.000 1.189 34 P CA -0.179 62.978 63.100 0.095 0.000 0.771 34 P CB 0.706 32.455 31.700 0.082 0.000 0.822 35 L N 4.287 125.555 121.223 0.074 0.000 2.455 35 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 35 L C -0.838 176.058 176.870 0.044 0.000 1.174 35 L CA -1.389 53.484 54.840 0.056 0.000 0.869 35 L CB -0.683 41.404 42.059 0.048 0.000 1.130 35 L HN 0.355 nan 8.230 nan 0.000 0.474 36 P HA -0.064 nan 4.420 nan 0.000 0.214 36 P C 0.231 177.542 177.300 0.017 0.000 1.162 36 P CA 0.948 64.061 63.100 0.022 0.000 0.879 36 P CB 0.028 31.736 31.700 0.012 0.000 0.786 37 T N 1.946 116.508 114.554 0.014 0.000 2.806 37 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 37 T C -2.370 172.339 174.700 0.014 0.000 0.966 37 T CA -1.422 60.683 62.100 0.009 0.000 1.060 37 T CB 0.718 69.588 68.868 0.004 0.000 0.927 37 T HN -0.051 nan 8.240 nan 0.000 0.485 38 P HA 0.244 nan 4.420 nan 0.000 0.271 38 P C -0.955 176.351 177.300 0.010 0.000 1.238 38 P CA -0.383 62.726 63.100 0.015 0.000 0.794 38 P CB 0.483 32.178 31.700 -0.009 0.000 0.959 39 V N 1.493 121.419 119.914 0.021 0.000 2.655 39 V HA 0.206 4.325 4.120 -0.000 0.000 0.301 39 V C -0.263 175.849 176.094 0.030 0.000 1.082 39 V CA -0.559 61.751 62.300 0.016 0.000 0.899 39 V CB 1.520 33.353 31.823 0.017 0.000 1.014 39 V HN 0.297 nan 8.190 nan 0.000 0.429 40 L N 6.075 127.304 121.223 0.011 0.000 2.367 40 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 40 L C -0.418 176.475 176.870 0.040 0.000 1.129 40 L CA -0.015 54.837 54.840 0.019 0.000 0.839 40 L CB 0.454 42.512 42.059 -0.003 0.000 1.133 40 L HN 0.408 nan 8.230 nan 0.000 0.453 41 L N 3.854 125.134 121.223 0.094 0.000 2.303 41 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 41 L C -2.392 174.520 176.870 0.069 0.000 1.011 41 L CA -2.051 52.834 54.840 0.076 0.000 0.818 41 L CB 1.634 43.753 42.059 0.100 0.000 1.326 41 L HN 0.340 nan 8.230 nan 0.000 0.435 42 P HA 0.187 nan 4.420 nan 0.000 0.280 42 P C -0.408 176.922 177.300 0.051 0.000 1.386 42 P CA -0.346 62.776 63.100 0.035 0.000 0.899 42 P CB 0.832 32.544 31.700 0.020 0.000 1.098 43 A N 3.844 126.700 122.820 0.060 0.000 2.672 43 A HA -0.034 4.286 4.320 -0.000 0.000 0.232 43 A C 0.454 178.036 177.584 -0.004 0.000 1.121 43 A CA 0.295 52.366 52.037 0.057 0.000 0.829 43 A CB -0.294 18.735 19.000 0.049 0.000 1.027 43 A HN 0.403 nan 8.150 nan 0.000 0.515 44 V N 2.850 122.702 119.914 -0.104 0.000 2.222 44 V HA 0.139 4.259 4.120 -0.000 0.000 0.253 44 V C -0.117 175.836 176.094 -0.235 0.000 1.210 44 V CA -0.524 61.543 62.300 -0.388 0.000 1.079 44 V CB -0.737 30.645 31.823 -0.736 0.000 1.265 44 V HN 0.874 nan 8.190 nan 0.000 0.494 45 D N 1.955 122.334 120.400 -0.035 0.000 2.571 45 D HA -0.082 4.558 4.640 -0.000 0.000 0.231 45 D C 0.315 176.606 176.300 -0.016 0.000 1.133 45 D CA 0.369 54.394 54.000 0.042 0.000 0.862 45 D CB 1.252 42.067 40.800 0.024 0.000 1.179 45 D HN 0.313 nan 8.370 nan 0.000 0.474 46 F N 0.341 120.283 119.950 -0.013 0.000 2.482 46 F HA 0.006 4.533 4.527 -0.000 0.000 0.278 46 F C 1.823 177.615 175.800 -0.013 0.000 0.969 46 F CA 0.092 58.081 58.000 -0.020 0.000 1.223 46 F CB 0.004 38.985 39.000 -0.031 0.000 1.140 46 F HN 0.329 nan 8.300 nan 0.000 0.672 47 S N 1.524 117.351 115.700 0.212 0.000 2.499 47 S HA 0.429 4.899 4.470 -0.000 0.000 0.275 47 S C -0.468 174.170 174.600 0.064 0.000 1.257 47 S CA -0.516 57.749 58.200 0.108 0.000 1.050 47 S CB 0.402 63.659 63.200 0.095 0.000 0.937 47 S HN 0.243 nan 8.310 nan 0.000 0.490 48 L N 3.997 125.236 121.223 0.027 0.000 3.059 48 L HA 0.605 4.945 4.340 -0.000 0.000 0.298 48 L C 1.198 178.154 176.870 0.142 0.000 1.304 48 L CA -0.618 54.265 54.840 0.072 0.000 0.855 48 L CB 0.014 42.071 42.059 -0.004 0.000 1.266 48 L HN 0.691 nan 8.230 nan 0.000 0.572 49 G N 0.062 108.936 108.800 0.124 0.000 2.459 49 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.217 49 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.217 49 G C 1.223 176.206 174.900 0.137 0.000 1.183 49 G CA 1.036 46.216 45.100 0.133 0.000 0.776 49 G HN 0.505 nan 8.290 nan 0.000 0.552 50 E N -0.565 119.711 120.200 0.127 0.000 2.187 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 50 E C 1.912 178.605 176.600 0.154 0.000 1.004 50 E CA 1.430 57.902 56.400 0.120 0.000 0.813 50 E CB -0.328 29.441 29.700 0.116 0.000 0.736 50 E HN 0.667 nan 8.360 nan 0.000 0.468 51 W N 0.195 121.506 121.300 0.020 0.000 2.539 51 W HA 0.089 4.749 4.660 -0.001 0.000 0.281 51 W C 1.750 178.297 176.519 0.045 0.000 1.220 51 W CA 0.465 57.820 57.345 0.017 0.000 1.332 51 W CB 0.159 29.611 29.460 -0.013 0.000 1.095 51 W HN -0.178 nan 8.180 nan 0.000 0.571 52 K N 0.194 120.747 120.400 0.255 0.000 2.362 52 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 52 K C 0.089 176.668 176.600 -0.034 0.000 1.045 52 K CA 1.560 57.947 56.287 0.166 0.000 0.936 52 K CB -0.698 31.974 32.500 0.286 0.000 0.747 52 K HN 0.204 nan 8.250 nan 0.000 0.467 53 T N -0.797 113.727 114.554 -0.052 0.000 3.068 53 T HA 0.458 4.808 4.350 -0.000 0.000 0.364 53 T C -0.253 174.369 174.700 -0.130 0.000 1.161 53 T CA -0.806 61.232 62.100 -0.103 0.000 1.155 53 T CB 1.474 70.316 68.868 -0.045 0.000 1.060 53 T HN -0.105 nan 8.240 nan 0.000 0.513 54 Q N 1.399 121.052 119.800 -0.244 0.000 2.934 54 Q HA 0.751 5.091 4.340 -0.000 0.000 0.219 54 Q C -0.079 175.806 176.000 -0.192 0.000 1.024 54 Q CA -1.007 54.685 55.803 -0.185 0.000 0.928 54 Q CB 0.833 29.451 28.738 -0.201 0.000 1.594 54 Q HN 0.557 nan 8.270 nan 0.000 0.485 55 M N 0.421 119.930 119.600 -0.152 0.000 2.159 55 M HA 0.061 4.541 4.480 -0.000 0.000 0.293 55 M C 0.842 177.040 176.300 -0.170 0.000 1.186 55 M CA 0.040 55.262 55.300 -0.130 0.000 1.073 55 M CB 0.560 33.112 32.600 -0.081 0.000 1.419 55 M HN 0.484 nan 8.290 nan 0.000 0.490 56 E N 0.416 120.539 120.200 -0.129 0.000 2.072 56 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 56 E C 1.588 178.134 176.600 -0.090 0.000 0.985 56 E CA 1.447 57.772 56.400 -0.124 0.000 0.801 56 E CB -0.150 29.505 29.700 -0.075 0.000 0.750 56 E HN 0.700 nan 8.360 nan 0.000 0.452 57 E N -0.607 119.557 120.200 -0.060 0.000 2.070 57 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 57 E C 1.707 178.287 176.600 -0.033 0.000 1.004 57 E CA 2.147 58.527 56.400 -0.034 0.000 0.805 57 E CB -0.021 29.665 29.700 -0.024 0.000 0.744 57 E HN 0.225 nan 8.360 nan 0.000 0.451 58 T N 0.696 115.212 114.554 -0.063 0.000 2.737 58 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 58 T C 1.696 176.377 174.700 -0.033 0.000 1.038 58 T CA 1.163 63.237 62.100 -0.044 0.000 1.144 58 T CB -0.172 68.660 68.868 -0.060 0.000 0.866 58 T HN 0.147 nan 8.240 nan 0.000 0.434 59 K N 1.210 121.506 120.400 -0.173 0.000 2.052 59 K HA -0.228 4.092 4.320 -0.000 0.000 0.215 59 K C 2.654 179.382 176.600 0.213 0.000 1.053 59 K CA 1.569 57.714 56.287 -0.238 0.000 0.934 59 K CB -0.579 31.404 32.500 -0.861 0.000 0.717 59 K HN 0.328 nan 8.250 nan 0.000 0.450 60 A N 1.761 124.646 122.820 0.108 0.000 1.870 60 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 60 A C 2.116 179.786 177.584 0.144 0.000 1.224 60 A CA 2.226 54.349 52.037 0.143 0.000 0.650 60 A CB -0.949 18.094 19.000 0.071 0.000 0.836 60 A HN 0.448 nan 8.150 nan 0.000 0.454 61 Q N -0.706 119.152 119.800 0.097 0.000 2.156 61 Q HA -0.296 4.044 4.340 -0.000 0.000 0.211 61 Q C 1.729 177.798 176.000 0.114 0.000 0.995 61 Q CA 1.888 57.742 55.803 0.084 0.000 0.877 61 Q CB -0.540 28.231 28.738 0.056 0.000 0.920 61 Q HN 0.727 nan 8.270 nan 0.000 0.416 62 D N 0.584 121.093 120.400 0.183 0.000 2.104 62 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 62 D C 1.865 178.239 176.300 0.123 0.000 0.994 62 D CA 1.116 55.224 54.000 0.181 0.000 0.830 62 D CB -0.257 40.729 40.800 0.311 0.000 0.959 62 D HN 0.258 nan 8.370 nan 0.000 0.452 63 I N 0.108 120.775 120.570 0.162 0.000 2.179 63 I HA -0.222 3.947 4.170 -0.000 0.000 0.242 63 I C 2.274 178.432 176.117 0.069 0.000 1.088 63 I CA 0.543 61.894 61.300 0.086 0.000 1.357 63 I CB -0.300 37.775 38.000 0.124 0.000 1.051 63 I HN 0.054 nan 8.210 nan 0.000 0.409 64 L N 1.680 122.953 121.223 0.082 0.000 2.042 64 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 64 L C 2.358 179.251 176.870 0.039 0.000 1.076 64 L CA 2.314 57.187 54.840 0.055 0.000 0.749 64 L CB -1.452 40.638 42.059 0.052 0.000 0.893 64 L HN 0.210 nan 8.230 nan 0.000 0.432 65 G N -1.358 107.470 108.800 0.046 0.000 2.422 65 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 65 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 65 G C 1.532 176.446 174.900 0.022 0.000 1.146 65 G CA 0.824 45.944 45.100 0.034 0.000 0.769 65 G HN 0.654 nan 8.290 nan 0.000 0.547 66 A N -0.102 122.732 122.820 0.023 0.000 1.935 66 A HA 0.271 4.590 4.320 -0.000 0.000 0.214 66 A C 2.549 180.135 177.584 0.004 0.000 1.178 66 A CA 1.391 53.434 52.037 0.009 0.000 0.640 66 A CB -0.313 18.684 19.000 -0.004 0.000 0.825 66 A HN 0.209 nan 8.150 nan 0.000 0.447 67 V N 0.508 120.429 119.914 0.012 0.000 2.307 67 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 67 V C 3.047 179.125 176.094 -0.027 0.000 1.045 67 V CA 2.467 64.770 62.300 0.004 0.000 1.024 67 V CB -1.444 30.398 31.823 0.031 0.000 0.651 67 V HN 0.808 nan 8.190 nan 0.000 0.449 68 T N -0.916 113.629 114.554 -0.015 0.000 2.746 68 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 68 T C 1.973 176.655 174.700 -0.030 0.000 1.039 68 T CA 1.868 63.953 62.100 -0.025 0.000 1.142 68 T CB -0.522 68.338 68.868 -0.013 0.000 0.866 68 T HN 0.305 nan 8.240 nan 0.000 0.444 69 L N 0.278 121.490 121.223 -0.018 0.000 2.010 69 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 69 L C 2.815 179.661 176.870 -0.039 0.000 1.077 69 L CA 2.057 56.884 54.840 -0.021 0.000 0.773 69 L CB -0.519 41.535 42.059 -0.007 0.000 0.892 69 L HN 0.385 nan 8.230 nan 0.000 0.436 70 L N -0.813 120.381 121.223 -0.049 0.000 1.989 70 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 70 L C 2.559 179.352 176.870 -0.127 0.000 1.071 70 L CA 1.686 56.475 54.840 -0.083 0.000 0.749 70 L CB -0.281 41.724 42.059 -0.090 0.000 0.890 70 L HN 0.337 nan 8.230 nan 0.000 0.431 71 L N -0.190 120.954 121.223 -0.132 0.000 2.089 71 L HA -0.322 4.018 4.340 -0.000 0.000 0.213 71 L C 2.611 179.415 176.870 -0.110 0.000 1.079 71 L CA 1.767 56.522 54.840 -0.143 0.000 0.758 71 L CB -0.215 41.779 42.059 -0.109 0.000 0.891 71 L HN 0.427 nan 8.230 nan 0.000 0.433 72 E N -0.952 119.200 120.200 -0.079 0.000 2.030 72 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 72 E C 2.038 178.603 176.600 -0.059 0.000 0.974 72 E CA 0.824 57.189 56.400 -0.059 0.000 0.807 72 E CB -0.215 29.460 29.700 -0.041 0.000 0.771 72 E HN 0.545 nan 8.360 nan 0.000 0.451 73 G N 1.063 109.831 108.800 -0.054 0.000 2.503 73 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.221 73 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.221 73 G C 1.646 176.498 174.900 -0.080 0.000 1.131 73 G CA 1.234 46.303 45.100 -0.051 0.000 0.756 73 G HN 0.205 nan 8.290 nan 0.000 0.572 74 V N 1.393 121.233 119.914 -0.123 0.000 2.237 74 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 74 V C 2.983 179.003 176.094 -0.123 0.000 1.046 74 V CA 2.024 64.224 62.300 -0.167 0.000 1.007 74 V CB -0.434 31.244 31.823 -0.242 0.000 0.638 74 V HN 0.299 nan 8.190 nan 0.000 0.445 75 M N -0.072 119.465 119.600 -0.105 0.000 2.106 75 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 75 M C 2.427 178.695 176.300 -0.053 0.000 1.068 75 M CA 2.271 57.527 55.300 -0.074 0.000 1.100 75 M CB -1.625 30.936 32.600 -0.066 0.000 1.351 75 M HN 0.436 nan 8.290 nan 0.000 0.404 76 A N 0.818 123.608 122.820 -0.050 0.000 1.869 76 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 76 A C 2.518 180.087 177.584 -0.026 0.000 1.203 76 A CA 3.007 55.024 52.037 -0.034 0.000 0.638 76 A CB -1.275 17.707 19.000 -0.030 0.000 0.831 76 A HN 0.500 nan 8.150 nan 0.000 0.450 77 A N -0.683 122.120 122.820 -0.029 0.000 1.842 77 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 77 A C 2.240 179.813 177.584 -0.020 0.000 1.206 77 A CA 2.376 54.401 52.037 -0.020 0.000 0.630 77 A CB -0.805 18.180 19.000 -0.026 0.000 0.839 77 A HN 0.577 nan 8.150 nan 0.000 0.447 78 R N -0.675 119.803 120.500 -0.037 0.000 2.159 78 R HA -0.198 4.142 4.340 -0.000 0.000 0.252 78 R C 1.616 177.906 176.300 -0.016 0.000 1.144 78 R CA 1.665 57.748 56.100 -0.029 0.000 0.961 78 R CB -0.750 29.521 30.300 -0.047 0.000 0.877 78 R HN 0.501 nan 8.270 nan 0.000 0.444 79 G N -0.514 108.274 108.800 -0.020 0.000 3.452 79 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.258 79 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.258 79 G C 0.355 175.250 174.900 -0.008 0.000 1.305 79 G CA 0.001 45.092 45.100 -0.014 0.000 1.514 79 G HN 0.647 nan 8.290 nan 0.000 0.593 80 Q N -1.347 118.452 119.800 -0.003 0.000 1.977 80 Q HA 0.251 4.590 4.340 -0.000 0.000 0.214 80 Q C 0.450 176.454 176.000 0.007 0.000 0.740 80 Q CA -0.364 55.440 55.803 0.002 0.000 0.893 80 Q CB -0.009 28.730 28.738 0.003 0.000 1.203 80 Q HN 0.382 nan 8.270 nan 0.000 0.436 81 L N -1.442 119.788 121.223 0.011 0.000 2.313 81 L HA 0.950 5.290 4.340 -0.000 0.000 0.268 81 L C 0.739 177.618 176.870 0.014 0.000 1.010 81 L CA -1.047 53.803 54.840 0.018 0.000 0.814 81 L CB 0.593 42.672 42.059 0.032 0.000 1.304 81 L HN -0.001 nan 8.230 nan 0.000 0.441 82 G N -0.202 108.607 108.800 0.016 0.000 2.443 82 G HA2 0.293 4.253 3.960 -0.000 0.000 0.286 82 G HA3 0.293 4.253 3.960 -0.000 0.000 0.286 82 G C -2.060 172.848 174.900 0.014 0.000 1.393 82 G CA -0.470 44.638 45.100 0.013 0.000 1.080 82 G HN 0.690 nan 8.290 nan 0.000 0.566 83 P HA 0.208 nan 4.420 nan 0.000 0.221 83 P C -0.057 177.255 177.300 0.019 0.000 1.854 83 P CA -0.252 62.856 63.100 0.014 0.000 0.985 83 P CB -0.190 31.516 31.700 0.010 0.000 1.711 84 T N -4.100 110.470 114.554 0.026 0.000 2.928 84 T HA 0.171 4.521 4.350 -0.000 0.000 0.284 84 T C 1.335 176.058 174.700 0.039 0.000 1.008 84 T CA -0.488 61.632 62.100 0.033 0.000 1.057 84 T CB 0.772 69.665 68.868 0.041 0.000 1.018 84 T HN 0.087 nan 8.240 nan 0.000 0.493 85 c N 1.391 120.014 118.600 0.039 0.000 2.246 85 c HA -0.277 4.293 4.570 -0.000 0.000 0.237 85 c C 2.659 176.786 174.090 0.062 0.000 1.033 85 c CA 1.884 58.240 56.329 0.044 0.000 1.858 85 c CB -1.721 40.812 42.510 0.039 0.000 1.889 85 c HN 0.983 nan 8.230 nan 0.000 0.393 86 L N -0.283 120.982 121.223 0.070 0.000 1.987 86 L HA -0.303 4.036 4.340 -0.000 0.000 0.230 86 L C 2.670 179.587 176.870 0.077 0.000 1.089 86 L CA 2.434 57.330 54.840 0.093 0.000 0.802 86 L CB -0.873 41.236 42.059 0.084 0.000 0.905 86 L HN 0.534 nan 8.230 nan 0.000 0.441 87 S N -0.934 114.796 115.700 0.050 0.000 2.404 87 S HA -0.328 4.142 4.470 -0.000 0.000 0.230 87 S C 2.074 176.691 174.600 0.029 0.000 1.046 87 S CA 1.889 60.107 58.200 0.029 0.000 1.135 87 S CB -0.492 62.721 63.200 0.021 0.000 1.056 87 S HN 0.585 nan 8.310 nan 0.000 0.426 88 S N 0.604 116.324 115.700 0.034 0.000 2.427 88 S HA -0.256 4.214 4.470 -0.000 0.000 0.261 88 S C 1.769 176.401 174.600 0.053 0.000 1.091 88 S CA 2.103 60.325 58.200 0.037 0.000 1.251 88 S CB -0.833 62.391 63.200 0.040 0.000 1.160 88 S HN 0.358 nan 8.310 nan 0.000 0.436 89 L N 0.845 122.122 121.223 0.091 0.000 2.083 89 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 89 L C 2.405 179.354 176.870 0.131 0.000 1.083 89 L CA 1.411 56.344 54.840 0.155 0.000 0.752 89 L CB -0.419 41.788 42.059 0.247 0.000 0.899 89 L HN 0.407 nan 8.230 nan 0.000 0.433 90 L N -1.656 119.606 121.223 0.066 0.000 2.313 90 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 90 L C 2.354 179.166 176.870 -0.097 0.000 1.119 90 L CA 0.757 55.555 54.840 -0.069 0.000 0.809 90 L CB -0.939 41.085 42.059 -0.058 0.000 0.933 90 L HN 0.389 nan 8.230 nan 0.000 0.449 91 G N -0.627 108.151 108.800 -0.037 0.000 2.604 91 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.216 91 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.216 91 G C 1.298 176.169 174.900 -0.048 0.000 1.265 91 G CA 0.668 45.744 45.100 -0.040 0.000 0.804 91 G HN 0.273 nan 8.290 nan 0.000 0.579 92 Q N -0.467 119.330 119.800 -0.005 0.000 2.103 92 Q HA -0.184 4.156 4.340 -0.000 0.000 0.213 92 Q C 2.603 178.579 176.000 -0.041 0.000 1.008 92 Q CA 1.716 57.522 55.803 0.005 0.000 0.879 92 Q CB -0.392 28.380 28.738 0.057 0.000 0.946 92 Q HN 0.482 nan 8.270 nan 0.000 0.413 93 L N 0.129 121.303 121.223 -0.081 0.000 2.034 93 L HA -0.332 4.007 4.340 -0.000 0.000 0.217 93 L C 2.466 179.159 176.870 -0.295 0.000 1.077 93 L CA 2.052 56.746 54.840 -0.243 0.000 0.769 93 L CB -0.468 41.276 42.059 -0.524 0.000 0.890 93 L HN 0.441 nan 8.230 nan 0.000 0.435 94 S N -1.275 114.288 115.700 -0.229 0.000 2.357 94 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 94 S C 2.026 176.516 174.600 -0.183 0.000 1.031 94 S CA 0.643 58.707 58.200 -0.226 0.000 0.982 94 S CB -1.150 61.952 63.200 -0.163 0.000 0.853 94 S HN 0.492 nan 8.310 nan 0.000 0.458 95 G N 1.332 110.060 108.800 -0.120 0.000 2.491 95 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 95 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 95 G C 1.494 176.345 174.900 -0.083 0.000 1.180 95 G CA 1.130 46.182 45.100 -0.080 0.000 0.774 95 G HN 0.564 nan 8.290 nan 0.000 0.562 96 Q N -0.485 119.263 119.800 -0.086 0.000 2.061 96 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 96 Q C 2.889 178.812 176.000 -0.127 0.000 0.984 96 Q CA 1.820 57.596 55.803 -0.045 0.000 0.846 96 Q CB -0.244 28.506 28.738 0.021 0.000 0.902 96 Q HN 0.352 nan 8.270 nan 0.000 0.421 97 V N 0.492 120.170 119.914 -0.393 0.000 2.380 97 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 97 V C 2.149 178.111 176.094 -0.220 0.000 1.063 97 V CA 2.041 64.005 62.300 -0.560 0.000 1.055 97 V CB -0.531 30.903 31.823 -0.648 0.000 0.657 97 V HN 0.304 nan 8.190 nan 0.000 0.455 98 R N -0.294 120.114 120.500 -0.152 0.000 2.152 98 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 98 R C 2.157 178.437 176.300 -0.033 0.000 1.117 98 R CA 1.218 57.270 56.100 -0.081 0.000 0.981 98 R CB -0.325 29.935 30.300 -0.067 0.000 0.870 98 R HN 0.560 nan 8.270 nan 0.000 0.451 99 L N -0.330 120.886 121.223 -0.011 0.000 2.093 99 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 99 L C 2.365 179.262 176.870 0.046 0.000 1.085 99 L CA 0.952 55.806 54.840 0.024 0.000 0.755 99 L CB -0.648 41.434 42.059 0.039 0.000 0.904 99 L HN 0.193 nan 8.230 nan 0.000 0.435 100 L N 0.007 121.276 121.223 0.076 0.000 2.131 100 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 100 L C 2.505 179.411 176.870 0.059 0.000 1.092 100 L CA 1.113 56.016 54.840 0.106 0.000 0.759 100 L CB 0.059 42.255 42.059 0.229 0.000 0.903 100 L HN 0.279 nan 8.230 nan 0.000 0.435 101 L N -0.001 121.234 121.223 0.020 0.000 1.961 101 L HA -0.035 4.304 4.340 -0.000 0.000 0.209 101 L C 2.419 179.299 176.870 0.016 0.000 1.075 101 L CA 2.179 57.025 54.840 0.009 0.000 0.749 101 L CB -1.309 40.739 42.059 -0.018 0.000 0.890 101 L HN 0.238 nan 8.230 nan 0.000 0.433 102 G N -0.638 108.168 108.800 0.009 0.000 2.783 102 G HA2 -0.471 3.488 3.960 -0.000 0.000 0.225 102 G HA3 -0.471 3.488 3.960 -0.000 0.000 0.225 102 G C 1.587 176.499 174.900 0.020 0.000 1.191 102 G CA 2.253 47.360 45.100 0.012 0.000 0.774 102 G HN 0.790 nan 8.290 nan 0.000 0.632 103 A N 0.574 123.410 122.820 0.028 0.000 1.873 103 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 103 A C 2.550 180.155 177.584 0.034 0.000 1.269 103 A CA 2.426 54.483 52.037 0.034 0.000 0.671 103 A CB -0.807 18.220 19.000 0.045 0.000 0.842 103 A HN 0.550 nan 8.150 nan 0.000 0.460 104 L N -1.684 119.563 121.223 0.040 0.000 2.093 104 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 104 L C 2.790 179.679 176.870 0.031 0.000 1.085 104 L CA 1.573 56.438 54.840 0.042 0.000 0.755 104 L CB -0.633 41.458 42.059 0.052 0.000 0.904 104 L HN 0.484 nan 8.230 nan 0.000 0.435 105 Q N -0.098 119.716 119.800 0.024 0.000 2.014 105 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 105 Q C 2.571 178.580 176.000 0.016 0.000 0.993 105 Q CA 2.402 58.215 55.803 0.017 0.000 0.850 105 Q CB -0.283 28.462 28.738 0.010 0.000 0.916 105 Q HN 0.304 nan 8.270 nan 0.000 0.417 106 S N -0.475 115.234 115.700 0.016 0.000 2.387 106 S HA -0.128 4.341 4.470 -0.000 0.000 0.230 106 S C 1.557 176.166 174.600 0.015 0.000 1.035 106 S CA 1.179 59.387 58.200 0.014 0.000 1.014 106 S CB -0.305 62.904 63.200 0.015 0.000 0.836 106 S HN 0.457 nan 8.310 nan 0.000 0.466 107 L N 0.215 121.449 121.223 0.019 0.000 2.127 107 L HA 0.116 4.456 4.340 -0.000 0.000 0.203 107 L C 1.766 178.646 176.870 0.016 0.000 1.080 107 L CA 1.240 56.091 54.840 0.019 0.000 0.768 107 L CB -0.304 41.770 42.059 0.026 0.000 0.924 107 L HN 0.328 nan 8.230 nan 0.000 0.444 108 L N 0.631 121.866 121.223 0.019 0.000 2.291 108 L HA 0.104 4.444 4.340 -0.000 0.000 0.214 108 L C 1.422 178.299 176.870 0.012 0.000 1.120 108 L CA 0.805 55.654 54.840 0.016 0.000 0.799 108 L CB -0.680 41.391 42.059 0.020 0.000 0.925 108 L HN 0.524 nan 8.230 nan 0.000 0.446 109 G N 0.614 109.421 108.800 0.011 0.000 2.272 109 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 109 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 109 G C 0.234 175.139 174.900 0.008 0.000 1.067 109 G CA 0.559 45.664 45.100 0.008 0.000 0.902 109 G HN 0.485 nan 8.290 nan 0.000 0.500 110 T N -2.493 112.067 114.554 0.009 0.000 2.775 110 T HA 0.579 4.928 4.350 -0.000 0.000 0.320 110 T C -1.237 173.468 174.700 0.009 0.000 1.597 110 T CA -0.094 62.011 62.100 0.008 0.000 1.022 110 T CB 1.744 70.617 68.868 0.009 0.000 1.485 110 T HN 0.462 nan 8.240 nan 0.000 0.494 111 Q N 2.281 122.085 119.800 0.007 0.000 2.368 111 Q HA 0.567 4.907 4.340 -0.000 0.000 0.263 111 Q C -0.992 175.012 176.000 0.007 0.000 1.009 111 Q CA -0.886 54.921 55.803 0.006 0.000 0.818 111 Q CB 0.881 29.620 28.738 0.002 0.000 1.239 111 Q HN 0.512 nan 8.270 nan 0.000 0.464 112 L N 4.674 125.903 121.223 0.011 0.000 2.456 112 L HA 0.589 4.929 4.340 -0.000 0.000 0.257 112 L C -2.079 174.796 176.870 0.009 0.000 1.162 112 L CA -2.002 52.846 54.840 0.012 0.000 0.808 112 L CB -0.075 41.996 42.059 0.020 0.000 1.136 112 L HN 0.580 nan 8.230 nan 0.000 0.466 113 P HA 0.465 nan 4.420 nan 0.000 0.292 113 P C -2.730 174.574 177.300 0.006 0.000 1.308 113 P CA -2.236 60.867 63.100 0.005 0.000 0.933 113 P CB 0.305 32.007 31.700 0.005 0.000 1.217 114 P HA 0.192 nan 4.420 nan 0.000 0.260 114 P C -0.322 176.982 177.300 0.007 0.000 1.185 114 P CA 0.609 63.709 63.100 0.001 0.000 0.763 114 P CB 0.072 31.769 31.700 -0.005 0.000 0.776 115 R N 2.326 122.832 120.500 0.011 0.000 2.728 115 R HA 0.780 5.120 4.340 -0.000 0.000 0.274 115 R C -0.905 175.408 176.300 0.021 0.000 1.032 115 R CA -0.201 55.909 56.100 0.016 0.000 0.866 115 R CB 0.410 30.721 30.300 0.019 0.000 1.263 115 R HN 0.682 nan 8.270 nan 0.000 0.475 116 G N 0.930 109.744 108.800 0.022 0.000 2.497 116 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 116 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 116 G C -1.573 173.339 174.900 0.020 0.000 1.288 116 G CA -0.605 44.511 45.100 0.026 0.000 0.899 116 G HN 0.834 nan 8.290 nan 0.000 0.608 117 R N -0.271 120.242 120.500 0.023 0.000 2.316 117 R HA 0.598 4.938 4.340 -0.000 0.000 0.314 117 R C 0.692 177.004 176.300 0.020 0.000 1.069 117 R CA 0.092 56.205 56.100 0.021 0.000 0.959 117 R CB 0.703 31.018 30.300 0.026 0.000 0.987 117 R HN 0.933 nan 8.270 nan 0.000 0.446 118 T N -0.425 114.137 114.554 0.014 0.000 2.905 118 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 118 T C -0.119 174.583 174.700 0.004 0.000 1.031 118 T CA -0.615 61.495 62.100 0.016 0.000 1.002 118 T CB 2.137 71.010 68.868 0.008 0.000 1.200 118 T HN 0.689 nan 8.240 nan 0.000 0.560 119 T N -1.069 113.485 114.554 -0.000 0.000 2.739 119 T HA 0.739 5.089 4.350 -0.000 0.000 0.303 119 T C -0.687 173.856 174.700 -0.261 0.000 1.389 119 T CA -0.844 61.187 62.100 -0.115 0.000 1.001 119 T CB 0.931 69.704 68.868 -0.159 0.000 1.436 119 T HN 1.121 nan 8.240 nan 0.000 0.500 120 A N 1.107 123.673 122.820 -0.424 0.000 2.310 120 A HA 0.724 5.044 4.320 -0.000 0.000 0.299 120 A C -0.620 176.575 177.584 -0.648 0.000 1.147 120 A CA -0.520 51.313 52.037 -0.339 0.000 0.818 120 A CB 0.185 19.064 19.000 -0.203 0.000 1.096 120 A HN 0.862 nan 8.150 nan 0.000 0.495 121 H N 1.732 120.803 119.070 0.002 0.000 3.042 121 H HA 0.230 4.786 4.556 -0.000 0.000 0.345 121 H C -0.387 174.948 175.328 0.011 0.000 1.052 121 H CA -0.603 55.450 56.048 0.008 0.000 1.311 121 H CB 1.797 31.564 29.762 0.008 0.000 1.810 121 H HN 0.800 nan 8.280 nan 0.000 0.505 122 K N 0.607 121.082 120.400 0.124 0.000 2.379 122 K HA -0.009 4.310 4.320 -0.000 0.000 0.194 122 K C 0.085 176.740 176.600 0.091 0.000 1.031 122 K CA 0.309 56.646 56.287 0.084 0.000 1.037 122 K CB 0.537 33.074 32.500 0.062 0.000 0.824 122 K HN 0.329 nan 8.250 nan 0.000 0.516 123 D N 1.148 121.614 120.400 0.111 0.000 2.414 123 D HA 0.124 4.764 4.640 -0.000 0.000 0.232 123 D C -1.889 174.462 176.300 0.085 0.000 1.070 123 D CA -2.692 51.361 54.000 0.088 0.000 0.839 123 D CB 1.669 42.516 40.800 0.079 0.000 1.079 123 D HN -0.266 nan 8.370 nan 0.000 0.521 124 P HA -0.295 nan 4.420 nan 0.000 0.219 124 P C 1.160 178.555 177.300 0.158 0.000 1.159 124 P CA 1.236 64.409 63.100 0.123 0.000 0.944 124 P CB 0.107 31.898 31.700 0.152 0.000 0.792 125 N N -0.516 118.281 118.700 0.162 0.000 2.228 125 N HA -0.271 4.469 4.740 -0.000 0.000 0.199 125 N C 1.638 177.203 175.510 0.092 0.000 0.985 125 N CA 1.969 55.133 53.050 0.190 0.000 0.909 125 N CB -0.687 37.906 38.487 0.177 0.000 1.020 125 N HN 0.179 nan 8.380 nan 0.000 0.472 126 A N 1.529 124.354 122.820 0.007 0.000 1.978 126 A HA -0.140 4.179 4.320 -0.000 0.000 0.220 126 A C 2.219 179.695 177.584 -0.180 0.000 1.170 126 A CA 1.288 53.220 52.037 -0.176 0.000 0.636 126 A CB -0.491 18.373 19.000 -0.226 0.000 0.810 126 A HN 0.506 nan 8.150 nan 0.000 0.448 127 I N -4.634 115.879 120.570 -0.095 0.000 2.296 127 I HA -0.043 4.127 4.170 -0.000 0.000 0.242 127 I C 2.175 178.171 176.117 -0.203 0.000 1.087 127 I CA 1.353 62.553 61.300 -0.167 0.000 1.393 127 I CB -1.252 36.620 38.000 -0.213 0.000 1.093 127 I HN 0.147 nan 8.210 nan 0.000 0.421 128 F N 1.467 121.262 119.950 -0.258 0.000 2.087 128 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 128 F C 2.549 178.192 175.800 -0.260 0.000 1.100 128 F CA 1.669 59.459 58.000 -0.351 0.000 1.226 128 F CB -0.819 37.587 39.000 -0.989 0.000 0.983 128 F HN 0.082 nan 8.300 nan 0.000 0.479 129 L N -0.134 121.068 121.223 -0.035 0.000 1.956 129 L HA -0.291 4.048 4.340 -0.000 0.000 0.216 129 L C 2.770 179.634 176.870 -0.010 0.000 1.073 129 L CA 2.237 57.075 54.840 -0.005 0.000 0.762 129 L CB -1.745 40.294 42.059 -0.033 0.000 0.889 129 L HN 0.275 nan 8.230 nan 0.000 0.433 130 S N -1.147 114.530 115.700 -0.040 0.000 2.392 130 S HA -0.272 4.198 4.470 -0.000 0.000 0.232 130 S C 2.036 176.692 174.600 0.094 0.000 1.041 130 S CA 1.589 59.789 58.200 0.000 0.000 1.026 130 S CB -0.473 62.716 63.200 -0.018 0.000 0.845 130 S HN 0.399 nan 8.310 nan 0.000 0.465 131 F N 1.951 121.841 119.950 -0.100 0.000 2.084 131 F HA 0.038 4.565 4.527 -0.000 0.000 0.296 131 F C 2.338 178.091 175.800 -0.079 0.000 1.111 131 F CA 1.879 59.818 58.000 -0.102 0.000 1.224 131 F CB -1.226 37.690 39.000 -0.139 0.000 0.991 131 F HN 0.288 nan 8.300 nan 0.000 0.471 132 Q N -0.928 118.731 119.800 -0.236 0.000 2.096 132 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 132 Q C 2.329 178.229 176.000 -0.168 0.000 0.982 132 Q CA 1.875 57.493 55.803 -0.307 0.000 0.850 132 Q CB -0.747 27.843 28.738 -0.247 0.000 0.901 132 Q HN 0.587 nan 8.270 nan 0.000 0.422 133 H N -0.110 118.854 119.070 -0.177 0.000 2.460 133 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 133 H C 1.264 176.464 175.328 -0.212 0.000 1.103 133 H CA 1.242 57.178 56.048 -0.187 0.000 1.292 133 H CB 0.316 29.961 29.762 -0.195 0.000 1.376 133 H HN 0.189 nan 8.280 nan 0.000 0.531 134 L N -0.473 120.568 121.223 -0.304 0.000 2.425 134 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 134 L C 2.603 179.296 176.870 -0.296 0.000 1.065 134 L CA 0.114 54.737 54.840 -0.362 0.000 0.842 134 L CB -0.154 41.797 42.059 -0.181 0.000 1.033 134 L HN 0.120 nan 8.230 nan 0.000 0.474 135 L N -0.231 120.791 121.223 -0.336 0.000 1.990 135 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 135 L C 2.808 179.571 176.870 -0.178 0.000 1.072 135 L CA 1.639 56.300 54.840 -0.299 0.000 0.755 135 L CB -0.453 41.315 42.059 -0.484 0.000 0.889 135 L HN 0.240 nan 8.230 nan 0.000 0.432 136 R N -0.581 119.815 120.500 -0.173 0.000 2.090 136 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 136 R C 2.000 178.212 176.300 -0.147 0.000 1.110 136 R CA 0.995 57.041 56.100 -0.090 0.000 0.973 136 R CB -0.512 29.756 30.300 -0.054 0.000 0.869 136 R HN 0.437 nan 8.270 nan 0.000 0.440 137 G N 1.304 109.868 108.800 -0.394 0.000 2.535 137 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.210 137 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.210 137 G C 0.973 175.519 174.900 -0.591 0.000 1.593 137 G CA 0.052 44.765 45.100 -0.646 0.000 0.948 137 G HN 0.070 nan 8.290 nan 0.000 0.476 138 K N -0.445 119.492 120.400 -0.772 0.000 2.097 138 K HA 0.058 4.377 4.320 -0.000 0.000 0.205 138 K C 2.519 178.974 176.600 -0.241 0.000 1.050 138 K CA 0.659 56.383 56.287 -0.938 0.000 0.938 138 K CB -0.378 31.357 32.500 -1.276 0.000 0.718 138 K HN 0.133 nan 8.250 nan 0.000 0.442 139 V N 1.058 120.882 119.914 -0.151 0.000 2.270 139 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 139 V C 2.337 178.490 176.094 0.098 0.000 1.043 139 V CA 1.540 63.847 62.300 0.012 0.000 1.014 139 V CB -0.349 31.458 31.823 -0.027 0.000 0.645 139 V HN 0.291 nan 8.190 nan 0.000 0.447 140 R N -0.698 119.856 120.500 0.090 0.000 2.171 140 R HA -0.233 4.107 4.340 -0.000 0.000 0.226 140 R C 2.281 178.740 176.300 0.264 0.000 1.113 140 R CA 2.652 58.852 56.100 0.167 0.000 0.887 140 R CB -0.751 29.691 30.300 0.237 0.000 0.830 140 R HN 0.472 nan 8.270 nan 0.000 0.432 141 F N 0.600 120.602 119.950 0.088 0.000 2.167 141 F HA -0.336 4.191 4.527 -0.000 0.000 0.301 141 F C 2.375 178.312 175.800 0.228 0.000 1.066 141 F CA 0.817 58.929 58.000 0.187 0.000 1.285 141 F CB -0.343 38.834 39.000 0.295 0.000 1.032 141 F HN 0.222 nan 8.300 nan 0.000 0.495 142 L N 0.541 122.050 121.223 0.477 0.000 1.948 142 L HA -0.239 4.100 4.340 -0.000 0.000 0.212 142 L C 2.249 179.206 176.870 0.145 0.000 1.074 142 L CA 1.973 56.986 54.840 0.289 0.000 0.753 142 L CB -0.705 41.551 42.059 0.329 0.000 0.888 142 L HN 0.091 nan 8.230 nan 0.000 0.432 143 M N -1.154 118.521 119.600 0.125 0.000 2.530 143 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 143 M C 1.911 178.232 176.300 0.035 0.000 1.067 143 M CA 1.015 56.354 55.300 0.066 0.000 1.071 143 M CB -0.583 32.049 32.600 0.054 0.000 1.405 143 M HN 0.305 nan 8.290 nan 0.000 0.478 144 L N 0.063 121.305 121.223 0.031 0.000 1.971 144 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 144 L C 1.028 177.885 176.870 -0.023 0.000 1.083 144 L CA 0.882 55.706 54.840 -0.026 0.000 0.753 144 L CB -0.529 41.467 42.059 -0.106 0.000 0.893 144 L HN 0.063 nan 8.230 nan 0.000 0.436 145 V N 1.475 121.379 119.914 -0.016 0.000 2.459 145 V HA 0.331 4.451 4.120 -0.000 0.000 0.255 145 V C 0.660 176.747 176.094 -0.011 0.000 1.015 145 V CA 0.744 63.031 62.300 -0.021 0.000 1.163 145 V CB -1.582 30.225 31.823 -0.028 0.000 1.109 145 V HN 0.701 nan 8.190 nan 0.000 0.473 146 G N 0.000 108.792 108.800 -0.013 0.000 5.446 146 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 146 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 146 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925