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 2f73_1_A DATA FIRST_RESID -7 DATA SEQUENCE TENLYFQSMS FSGKYQLQSQ ENFEAFMKAI GLPEELIQKG KDIKGVSEIV DATA SEQUENCE QNGKHFKFTI TAGSKVIQNE FTVGEECELE TMTGEKVKTV VQLEGDNKLV DATA SEQUENCE TTFKNIKSVT ELNGDIITNT MTLGDIVFKR ISKRI 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 -7 T HA 0.000 nan 4.350 nan 0.000 0.228 -7 T C 0.000 174.698 174.700 -0.004 0.000 1.109 -7 T CA 0.000 62.103 62.100 0.005 0.000 1.349 -7 T CB 0.000 68.875 68.868 0.012 0.000 0.612 -6 E N 3.155 123.346 120.200 -0.015 0.000 2.242 -6 E HA 0.487 4.835 4.350 -0.004 0.000 0.275 -6 E C -0.469 176.086 176.600 -0.074 0.000 1.002 -6 E CA -0.689 55.687 56.400 -0.040 0.000 0.841 -6 E CB 1.358 31.036 29.700 -0.038 0.000 1.109 -6 E HN 0.644 nan 8.360 nan 0.000 0.394 -5 N N 1.292 119.898 118.700 -0.155 0.000 2.417 -5 N HA 0.341 5.079 4.740 -0.004 0.000 0.274 -5 N C -1.178 173.992 175.510 -0.566 0.000 0.987 -5 N CA -0.458 52.394 53.050 -0.330 0.000 0.912 -5 N CB 0.945 39.214 38.487 -0.363 0.000 1.177 -5 N HN 0.051 nan 8.380 nan 0.000 0.490 -4 L N 3.216 124.198 121.223 -0.402 0.000 2.298 -4 L HA 0.402 4.739 4.340 -0.004 0.000 0.284 -4 L C -1.018 175.735 176.870 -0.196 0.000 1.013 -4 L CA -0.539 54.149 54.840 -0.253 0.000 0.824 -4 L CB 0.289 42.465 42.059 0.195 0.000 1.221 -4 L HN 0.526 nan 8.230 nan 0.000 0.418 -3 Y N 3.467 123.728 120.300 -0.065 0.000 2.335 -3 Y HA 0.582 5.129 4.550 -0.005 0.000 0.339 -3 Y C -0.219 175.546 175.900 -0.224 0.000 0.987 -3 Y CA -0.573 57.511 58.100 -0.027 0.000 1.140 -3 Y CB 0.916 39.350 38.460 -0.043 0.000 1.173 -3 Y HN 0.351 nan 8.280 nan 0.000 0.486 -2 F N 1.042 121.102 119.950 0.183 0.000 2.639 -2 F HA 0.595 5.121 4.527 -0.002 0.000 0.339 -2 F C -0.338 175.528 175.800 0.111 0.000 1.071 -2 F CA -1.107 56.965 58.000 0.120 0.000 0.994 -2 F CB 2.044 41.100 39.000 0.094 0.000 1.341 -2 F HN 0.289 nan 8.300 nan 0.000 0.498 -1 Q N 0.640 120.622 119.800 0.304 0.000 2.438 -1 Q HA 0.522 4.860 4.340 -0.004 0.000 0.272 -1 Q C -1.703 174.406 176.000 0.182 0.000 0.994 -1 Q CA -0.553 55.368 55.803 0.195 0.000 0.887 -1 Q CB 2.390 31.197 28.738 0.116 0.000 1.432 -1 Q HN 0.838 nan 8.270 nan 0.000 0.392 0 S N 1.986 117.784 115.700 0.164 0.000 2.671 0 S HA 0.543 5.011 4.470 -0.004 0.000 0.299 0 S C 0.430 175.060 174.600 0.051 0.000 1.116 0 S CA -0.635 57.657 58.200 0.154 0.000 0.912 0 S CB 1.506 64.891 63.200 0.309 0.000 1.130 0 S HN 0.674 nan 8.310 nan 0.000 0.501 1 M N 1.616 121.179 119.600 -0.061 0.000 2.334 1 M HA 0.314 4.792 4.480 -0.004 0.000 0.265 1 M C 0.702 176.933 176.300 -0.114 0.000 1.085 1 M CA 1.902 57.122 55.300 -0.133 0.000 1.093 1 M CB -1.014 31.430 32.600 -0.259 0.000 1.237 1 M HN 1.016 nan 8.290 nan 0.000 0.457 2 S N -2.096 113.472 115.700 -0.221 0.000 2.462 2 S HA 0.158 4.626 4.470 -0.004 0.000 0.334 2 S C -0.484 174.071 174.600 -0.075 0.000 0.733 2 S CA -0.647 57.515 58.200 -0.064 0.000 0.766 2 S CB -1.075 62.109 63.200 -0.026 0.000 1.105 2 S HN 0.217 nan 8.310 nan 0.000 0.505 3 F N 2.110 122.147 119.950 0.145 0.000 2.797 3 F HA 0.276 4.801 4.527 -0.003 0.000 0.302 3 F C 1.624 177.579 175.800 0.257 0.000 1.130 3 F CA 0.010 58.143 58.000 0.222 0.000 1.387 3 F CB 0.391 39.572 39.000 0.302 0.000 1.107 3 F HN 0.400 nan 8.300 nan 0.000 0.577 4 S N 0.364 116.237 115.700 0.288 0.000 2.563 4 S HA 0.458 4.926 4.470 -0.004 0.000 0.284 4 S C 0.590 175.314 174.600 0.208 0.000 1.331 4 S CA 0.434 58.757 58.200 0.204 0.000 1.047 4 S CB 0.412 63.659 63.200 0.078 0.000 0.859 4 S HN 0.624 nan 8.310 nan 0.000 0.514 5 G N 1.688 110.593 108.800 0.174 0.000 2.392 5 G HA2 0.065 4.023 3.960 -0.004 0.000 0.677 5 G HA3 0.065 4.023 3.960 -0.004 0.000 0.677 5 G C -1.791 173.156 174.900 0.079 0.000 1.334 5 G CA -1.136 43.981 45.100 0.028 0.000 0.961 5 G HN 0.568 nan 8.290 nan 0.000 0.616 6 K N -0.119 120.236 120.400 -0.074 0.000 2.156 6 K HA 0.699 5.017 4.320 -0.004 0.000 0.271 6 K C -1.121 175.408 176.600 -0.117 0.000 0.995 6 K CA -0.409 55.902 56.287 0.041 0.000 0.890 6 K CB 1.125 33.639 32.500 0.023 0.000 1.073 6 K HN 0.446 nan 8.250 nan 0.000 0.454 7 Y N 0.798 121.137 120.300 0.064 0.000 2.376 7 Y HA 0.254 4.801 4.550 -0.005 0.000 0.340 7 Y C -0.198 175.727 175.900 0.042 0.000 0.965 7 Y CA -1.075 57.057 58.100 0.053 0.000 1.078 7 Y CB 1.924 40.422 38.460 0.063 0.000 1.193 7 Y HN 0.410 nan 8.280 nan 0.000 0.452 8 Q N 3.090 122.978 119.800 0.146 0.000 2.337 8 Q HA 0.345 4.683 4.340 -0.004 0.000 0.255 8 Q C -1.268 174.788 176.000 0.094 0.000 0.997 8 Q CA -0.570 55.288 55.803 0.092 0.000 0.925 8 Q CB 0.691 29.457 28.738 0.048 0.000 1.212 8 Q HN 0.702 nan 8.270 nan 0.000 0.436 9 L N 4.283 125.552 121.223 0.077 0.000 2.513 9 L HA 0.016 4.353 4.340 -0.004 0.000 0.272 9 L C 0.252 177.144 176.870 0.036 0.000 1.187 9 L CA 1.255 56.126 54.840 0.052 0.000 0.895 9 L CB 0.541 42.621 42.059 0.035 0.000 1.147 9 L HN 0.923 nan 8.230 nan 0.000 0.483 10 Q N 1.925 121.744 119.800 0.032 0.000 2.644 10 Q HA 0.218 4.556 4.340 -0.004 0.000 0.220 10 Q C -0.063 175.948 176.000 0.019 0.000 0.866 10 Q CA 0.159 55.977 55.803 0.025 0.000 0.915 10 Q CB 0.598 29.353 28.738 0.029 0.000 1.191 10 Q HN 0.698 nan 8.270 nan 0.000 0.641 11 S N 0.406 116.118 115.700 0.020 0.000 2.473 11 S HA 0.359 4.826 4.470 -0.004 0.000 0.307 11 S C -1.386 173.233 174.600 0.031 0.000 1.094 11 S CA -0.474 57.741 58.200 0.024 0.000 1.070 11 S CB 1.400 64.614 63.200 0.023 0.000 1.019 11 S HN 0.189 nan 8.310 nan 0.000 0.480 12 Q N 2.846 122.682 119.800 0.060 0.000 2.310 12 Q HA 0.387 4.724 4.340 -0.004 0.000 0.270 12 Q C -1.464 174.641 176.000 0.175 0.000 1.025 12 Q CA -0.560 55.321 55.803 0.130 0.000 0.772 12 Q CB 1.277 30.106 28.738 0.153 0.000 1.253 12 Q HN 0.606 nan 8.270 nan 0.000 0.450 13 E N 3.170 123.503 120.200 0.221 0.000 2.145 13 E HA 0.201 4.549 4.350 -0.004 0.000 0.270 13 E C -0.985 175.785 176.600 0.283 0.000 0.906 13 E CA -0.408 56.110 56.400 0.196 0.000 0.761 13 E CB 0.944 30.718 29.700 0.123 0.000 1.116 13 E HN 0.780 nan 8.360 nan 0.000 0.408 14 N N 2.570 121.385 118.700 0.192 0.000 2.756 14 N HA -0.244 4.494 4.740 -0.004 0.000 0.248 14 N C 0.143 175.643 175.510 -0.017 0.000 1.062 14 N CA 0.485 53.610 53.050 0.126 0.000 0.696 14 N CB -1.591 36.969 38.487 0.122 0.000 0.946 14 N HN 0.516 nan 8.380 nan 0.000 0.548 15 F N 0.579 120.418 119.950 -0.185 0.000 2.259 15 F HA -0.038 4.486 4.527 -0.005 0.000 0.298 15 F C 1.934 177.553 175.800 -0.302 0.000 1.088 15 F CA 1.413 59.114 58.000 -0.498 0.000 1.358 15 F CB 0.263 39.186 39.000 -0.129 0.000 1.040 15 F HN 0.239 nan 8.300 nan 0.000 0.505 16 E N 0.740 120.895 120.200 -0.076 0.000 2.008 16 E HA -0.166 4.182 4.350 -0.004 0.000 0.191 16 E C 2.483 178.992 176.600 -0.152 0.000 0.986 16 E CA 1.106 57.450 56.400 -0.094 0.000 0.807 16 E CB -0.983 28.739 29.700 0.036 0.000 0.766 16 E HN 0.419 nan 8.360 nan 0.000 0.450 17 A N 1.457 124.226 122.820 -0.085 0.000 1.917 17 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 17 A C 2.064 179.568 177.584 -0.133 0.000 1.182 17 A CA 1.612 53.602 52.037 -0.079 0.000 0.633 17 A CB -0.887 18.099 19.000 -0.024 0.000 0.819 17 A HN 0.319 nan 8.150 nan 0.000 0.448 18 F N -0.774 119.012 119.950 -0.273 0.000 2.113 18 F HA -0.122 4.402 4.527 -0.005 0.000 0.297 18 F C 2.176 177.755 175.800 -0.369 0.000 1.103 18 F CA 1.993 59.809 58.000 -0.306 0.000 1.248 18 F CB -0.166 38.590 39.000 -0.406 0.000 0.999 18 F HN 0.133 nan 8.300 nan 0.000 0.475 19 M N 0.972 120.327 119.600 -0.408 0.000 2.132 19 M HA -0.153 4.325 4.480 -0.004 0.000 0.263 19 M C 2.236 178.313 176.300 -0.370 0.000 1.065 19 M CA 1.554 56.569 55.300 -0.476 0.000 1.122 19 M CB -1.144 30.999 32.600 -0.761 0.000 1.365 19 M HN 0.201 nan 8.290 nan 0.000 0.411 20 K N -0.405 119.815 120.400 -0.299 0.000 2.097 20 K HA -0.102 4.215 4.320 -0.004 0.000 0.206 20 K C 1.834 178.300 176.600 -0.224 0.000 1.049 20 K CA 1.432 57.596 56.287 -0.205 0.000 0.933 20 K CB -0.044 32.368 32.500 -0.148 0.000 0.717 20 K HN 0.233 nan 8.250 nan 0.000 0.442 21 A N 2.206 124.847 122.820 -0.298 0.000 1.858 21 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 21 A C 2.080 179.473 177.584 -0.318 0.000 1.190 21 A CA 1.734 53.589 52.037 -0.303 0.000 0.617 21 A CB -0.885 17.891 19.000 -0.373 0.000 0.827 21 A HN 0.570 nan 8.150 nan 0.000 0.443 22 I N -2.940 117.363 120.570 -0.445 0.000 3.164 22 I HA 0.212 4.380 4.170 -0.004 0.000 0.278 22 I C 1.166 177.169 176.117 -0.191 0.000 1.320 22 I CA 0.738 61.841 61.300 -0.329 0.000 1.422 22 I CB -1.086 36.697 38.000 -0.363 0.000 1.066 22 I HN 0.508 nan 8.210 nan 0.000 0.503 23 G N 2.066 110.758 108.800 -0.179 0.000 2.255 23 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.239 23 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.239 23 G C -0.317 174.526 174.900 -0.095 0.000 1.083 23 G CA -0.222 44.808 45.100 -0.117 0.000 0.826 23 G HN 0.391 nan 8.290 nan 0.000 0.493 24 L N 0.550 121.706 121.223 -0.112 0.000 2.289 24 L HA 0.421 4.759 4.340 -0.004 0.000 0.285 24 L C -1.480 175.356 176.870 -0.056 0.000 1.049 24 L CA -1.897 52.897 54.840 -0.077 0.000 0.804 24 L CB 1.407 43.410 42.059 -0.092 0.000 1.195 24 L HN -0.044 nan 8.230 nan 0.000 0.428 25 P HA -0.126 nan 4.420 nan 0.000 0.266 25 P C 0.297 177.590 177.300 -0.011 0.000 1.180 25 P CA 0.369 63.459 63.100 -0.016 0.000 0.765 25 P CB 0.461 32.159 31.700 -0.002 0.000 0.806 26 E N 1.343 121.538 120.200 -0.008 0.000 2.478 26 E HA -0.189 4.159 4.350 -0.004 0.000 0.198 26 E C 1.155 177.768 176.600 0.023 0.000 1.046 26 E CA 0.480 56.881 56.400 0.002 0.000 0.870 26 E CB 0.266 29.965 29.700 0.000 0.000 0.818 26 E HN 0.326 nan 8.360 nan 0.000 0.527 27 E N 1.064 121.277 120.200 0.021 0.000 1.993 27 E HA -0.158 4.190 4.350 -0.004 0.000 0.198 27 E C 2.087 178.718 176.600 0.051 0.000 0.999 27 E CA 1.077 57.496 56.400 0.031 0.000 0.850 27 E CB -0.673 29.041 29.700 0.024 0.000 0.796 27 E HN 0.239 nan 8.360 nan 0.000 0.482 28 L N 0.543 121.798 121.223 0.053 0.000 2.085 28 L HA -0.296 4.041 4.340 -0.004 0.000 0.218 28 L C 2.588 179.539 176.870 0.136 0.000 1.080 28 L CA 1.428 56.316 54.840 0.081 0.000 0.776 28 L CB -0.701 41.399 42.059 0.069 0.000 0.891 28 L HN 0.271 nan 8.230 nan 0.000 0.437 29 I N -0.915 119.727 120.570 0.119 0.000 2.163 29 I HA -0.291 3.877 4.170 -0.004 0.000 0.243 29 I C 2.639 178.914 176.117 0.263 0.000 1.085 29 I CA 1.262 62.685 61.300 0.204 0.000 1.347 29 I CB -0.390 37.651 38.000 0.067 0.000 1.044 29 I HN 0.384 nan 8.210 nan 0.000 0.408 30 Q N 0.516 120.399 119.800 0.138 0.000 2.297 30 Q HA -0.132 4.206 4.340 -0.004 0.000 0.204 30 Q C 2.029 178.075 176.000 0.076 0.000 0.962 30 Q CA 1.054 56.916 55.803 0.098 0.000 0.879 30 Q CB -0.166 28.608 28.738 0.061 0.000 0.947 30 Q HN 0.485 nan 8.270 nan 0.000 0.462 31 K N -0.547 119.903 120.400 0.083 0.000 2.305 31 K HA -0.001 4.317 4.320 -0.004 0.000 0.199 31 K C 1.448 178.078 176.600 0.050 0.000 1.047 31 K CA 0.897 57.218 56.287 0.058 0.000 0.976 31 K CB 0.239 32.773 32.500 0.057 0.000 0.765 31 K HN 0.195 nan 8.250 nan 0.000 0.474 32 G N 0.753 109.603 108.800 0.082 0.000 3.228 32 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.245 32 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.245 32 G C 0.910 175.658 174.900 -0.254 0.000 1.051 32 G CA -0.296 44.810 45.100 0.009 0.000 0.809 32 G HN 0.220 nan 8.290 nan 0.000 0.531 33 K N 1.142 121.454 120.400 -0.146 0.000 2.089 33 K HA -0.149 4.169 4.320 -0.004 0.000 0.210 33 K C 0.256 176.629 176.600 -0.378 0.000 1.048 33 K CA 1.886 57.979 56.287 -0.323 0.000 0.926 33 K CB -0.251 32.269 32.500 0.034 0.000 0.714 33 K HN 0.300 nan 8.250 nan 0.000 0.448 34 D N 0.104 120.383 120.400 -0.202 0.000 2.720 34 D HA 0.298 4.936 4.640 -0.004 0.000 0.285 34 D C -0.291 175.945 176.300 -0.107 0.000 1.359 34 D CA -0.393 53.520 54.000 -0.144 0.000 0.818 34 D CB 0.136 40.894 40.800 -0.069 0.000 1.108 34 D HN 0.127 nan 8.370 nan 0.000 0.474 35 I N 0.709 121.202 120.570 -0.129 0.000 2.581 35 I HA 0.235 4.403 4.170 -0.004 0.000 0.288 35 I C 0.363 176.441 176.117 -0.066 0.000 1.047 35 I CA -0.353 60.905 61.300 -0.071 0.000 1.374 35 I CB 0.991 38.959 38.000 -0.052 0.000 1.423 35 I HN -0.169 nan 8.210 nan 0.000 0.549 36 K N 4.313 124.696 120.400 -0.028 0.000 2.764 36 K HA 0.368 4.686 4.320 -0.004 0.000 0.239 36 K C -0.263 176.344 176.600 0.011 0.000 1.048 36 K CA -0.312 55.969 56.287 -0.010 0.000 1.057 36 K CB 1.785 34.280 32.500 -0.008 0.000 1.251 36 K HN 0.823 nan 8.250 nan 0.000 0.524 37 G N 0.725 109.539 108.800 0.023 0.000 2.940 37 G HA2 0.565 4.523 3.960 -0.004 0.000 0.164 37 G HA3 0.565 4.523 3.960 -0.004 0.000 0.164 37 G C -0.746 174.186 174.900 0.054 0.000 1.326 37 G CA -0.387 44.734 45.100 0.035 0.000 1.020 37 G HN 0.180 nan 8.290 nan 0.000 0.586 38 V N 0.148 120.100 119.914 0.062 0.000 2.555 38 V HA 0.624 4.741 4.120 -0.004 0.000 0.302 38 V C -0.153 176.006 176.094 0.107 0.000 1.038 38 V CA -0.589 61.763 62.300 0.086 0.000 0.887 38 V CB 1.439 33.303 31.823 0.069 0.000 0.991 38 V HN 0.581 nan 8.190 nan 0.000 0.434 39 S N 2.648 118.441 115.700 0.154 0.000 2.578 39 S HA 0.669 5.137 4.470 -0.004 0.000 0.301 39 S C -0.649 174.094 174.600 0.238 0.000 1.091 39 S CA -0.640 57.667 58.200 0.178 0.000 1.032 39 S CB 1.940 65.248 63.200 0.179 0.000 1.064 39 S HN 0.863 nan 8.310 nan 0.000 0.508 40 E N 1.395 121.732 120.200 0.229 0.000 2.293 40 E HA 0.599 4.947 4.350 -0.004 0.000 0.270 40 E C -1.656 175.119 176.600 0.293 0.000 0.879 40 E CA -0.539 56.010 56.400 0.249 0.000 0.756 40 E CB 1.101 30.893 29.700 0.154 0.000 1.208 40 E HN 0.527 nan 8.360 nan 0.000 0.428 41 I N 3.698 124.464 120.570 0.327 0.000 2.466 41 I HA 0.334 4.502 4.170 -0.004 0.000 0.289 41 I C -1.035 175.214 176.117 0.220 0.000 1.026 41 I CA -1.087 60.410 61.300 0.330 0.000 1.078 41 I CB 2.044 40.269 38.000 0.375 0.000 1.249 41 I HN 0.265 nan 8.210 nan 0.000 0.429 42 V N 5.911 125.905 119.914 0.133 0.000 2.349 42 V HA 0.345 4.463 4.120 -0.004 0.000 0.284 42 V C -0.229 175.784 176.094 -0.136 0.000 1.014 42 V CA -0.567 61.746 62.300 0.022 0.000 0.826 42 V CB 1.310 33.141 31.823 0.014 0.000 1.009 42 V HN 0.741 nan 8.190 nan 0.000 0.431 43 Q N 3.950 123.607 119.800 -0.239 0.000 2.282 43 Q HA 0.509 4.847 4.340 -0.004 0.000 0.260 43 Q C -1.152 174.656 176.000 -0.320 0.000 0.964 43 Q CA -0.540 54.899 55.803 -0.607 0.000 0.880 43 Q CB 1.601 29.895 28.738 -0.740 0.000 1.286 43 Q HN 0.793 nan 8.270 nan 0.000 0.445 44 N N 2.794 121.316 118.700 -0.298 0.000 2.664 44 N HA 0.372 5.110 4.740 -0.004 0.000 0.257 44 N C -0.109 175.367 175.510 -0.057 0.000 1.108 44 N CA 0.536 53.523 53.050 -0.105 0.000 0.822 44 N CB 1.668 40.130 38.487 -0.043 0.000 1.199 44 N HN 0.964 nan 8.380 nan 0.000 0.529 45 G N 2.166 110.934 108.800 -0.053 0.000 2.574 45 G HA2 -0.422 3.536 3.960 -0.004 0.000 0.301 45 G HA3 -0.422 3.536 3.960 -0.004 0.000 0.301 45 G C 0.317 175.182 174.900 -0.058 0.000 1.166 45 G CA 0.965 46.064 45.100 -0.003 0.000 0.971 45 G HN 0.580 nan 8.290 nan 0.000 0.542 46 K N 0.918 121.257 120.400 -0.101 0.000 2.399 46 K HA 0.480 4.797 4.320 -0.004 0.000 0.204 46 K C 0.247 176.716 176.600 -0.219 0.000 1.023 46 K CA 0.152 56.395 56.287 -0.074 0.000 1.127 46 K CB 0.283 32.721 32.500 -0.103 0.000 0.856 46 K HN 0.675 nan 8.250 nan 0.000 0.514 47 H N 0.299 119.319 119.070 -0.084 0.000 2.594 47 H HA 0.345 4.900 4.556 -0.002 0.000 0.304 47 H C -1.223 173.905 175.328 -0.333 0.000 1.068 47 H CA -0.602 55.371 56.048 -0.124 0.000 1.308 47 H CB 0.448 30.151 29.762 -0.099 0.000 1.409 47 H HN -0.009 nan 8.280 nan 0.000 0.460 48 F N 2.352 122.043 119.950 -0.431 0.000 2.458 48 F HA 0.402 4.925 4.527 -0.006 0.000 0.336 48 F C 0.154 175.768 175.800 -0.309 0.000 1.114 48 F CA -0.748 56.895 58.000 -0.594 0.000 0.987 48 F CB 1.501 39.532 39.000 -1.615 0.000 1.130 48 F HN 0.275 nan 8.300 nan 0.000 0.458 49 K N 4.538 124.982 120.400 0.073 0.000 2.413 49 K HA 0.547 4.865 4.320 -0.004 0.000 0.257 49 K C -1.603 175.175 176.600 0.297 0.000 0.946 49 K CA -0.699 55.673 56.287 0.142 0.000 0.823 49 K CB 1.766 34.296 32.500 0.050 0.000 1.109 49 K HN 0.506 nan 8.250 nan 0.000 0.427 50 F N -0.695 119.325 119.950 0.117 0.000 2.588 50 F HA 0.442 4.969 4.527 0.001 0.000 0.318 50 F C -0.982 174.881 175.800 0.105 0.000 1.155 50 F CA -0.818 57.264 58.000 0.136 0.000 0.967 50 F CB 1.400 40.519 39.000 0.198 0.000 1.236 50 F HN 0.145 nan 8.300 nan 0.000 0.455 51 T N 5.950 120.522 114.554 0.030 0.000 2.771 51 T HA 0.684 5.032 4.350 -0.004 0.000 0.281 51 T C -0.398 174.338 174.700 0.060 0.000 0.982 51 T CA -0.483 61.589 62.100 -0.045 0.000 0.978 51 T CB 1.247 70.120 68.868 0.008 0.000 0.930 51 T HN 0.486 nan 8.240 nan 0.000 0.447 52 I N 3.149 123.733 120.570 0.024 0.000 2.474 52 I HA 0.362 4.530 4.170 -0.004 0.000 0.294 52 I C 0.769 176.934 176.117 0.080 0.000 1.005 52 I CA -1.153 60.209 61.300 0.102 0.000 1.113 52 I CB 1.368 39.461 38.000 0.155 0.000 1.289 52 I HN 0.704 nan 8.210 nan 0.000 0.436 53 T N 1.850 116.459 114.554 0.093 0.000 2.762 53 T HA 0.747 5.095 4.350 -0.004 0.000 0.303 53 T C -0.052 174.719 174.700 0.117 0.000 0.977 53 T CA -0.666 61.486 62.100 0.086 0.000 0.961 53 T CB 0.724 69.634 68.868 0.070 0.000 0.944 53 T HN 0.739 nan 8.240 nan 0.000 0.481 54 A N 3.543 126.452 122.820 0.148 0.000 2.316 54 A HA 0.809 5.127 4.320 -0.004 0.000 0.324 54 A C 1.302 179.040 177.584 0.257 0.000 1.375 54 A CA -0.030 52.148 52.037 0.235 0.000 0.882 54 A CB -0.429 18.728 19.000 0.263 0.000 1.152 54 A HN 1.901 nan 8.150 nan 0.000 0.512 55 G N 2.270 111.201 108.800 0.219 0.000 2.601 55 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.306 55 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.306 55 G C 1.201 176.160 174.900 0.099 0.000 1.172 55 G CA 1.268 46.456 45.100 0.146 0.000 0.966 55 G HN 2.073 nan 8.290 nan 0.000 0.542 56 S N 0.671 116.444 115.700 0.122 0.000 2.575 56 S HA 0.545 5.013 4.470 -0.004 0.000 0.237 56 S C 0.318 174.964 174.600 0.077 0.000 0.975 56 S CA 0.485 58.733 58.200 0.080 0.000 0.960 56 S CB 0.433 63.675 63.200 0.071 0.000 0.822 56 S HN 0.674 nan 8.310 nan 0.000 0.472 57 K N 1.140 121.596 120.400 0.093 0.000 2.427 57 K HA 0.466 4.783 4.320 -0.004 0.000 0.252 57 K C -1.439 175.203 176.600 0.070 0.000 0.931 57 K CA -0.621 55.711 56.287 0.076 0.000 0.793 57 K CB 2.494 35.043 32.500 0.083 0.000 1.211 57 K HN 0.009 nan 8.250 nan 0.000 0.426 58 V N 4.889 124.831 119.914 0.046 0.000 2.334 58 V HA 0.293 4.411 4.120 -0.004 0.000 0.267 58 V C 0.183 176.282 176.094 0.010 0.000 1.040 58 V CA -0.509 61.810 62.300 0.031 0.000 0.866 58 V CB 0.186 32.022 31.823 0.022 0.000 1.019 58 V HN 0.571 nan 8.190 nan 0.000 0.468 59 I N 4.365 124.934 120.570 -0.000 0.000 2.498 59 I HA 0.474 4.642 4.170 -0.004 0.000 0.301 59 I C 0.073 176.113 176.117 -0.128 0.000 0.984 59 I CA -0.264 61.010 61.300 -0.044 0.000 1.204 59 I CB 1.618 39.604 38.000 -0.022 0.000 1.362 59 I HN 0.510 nan 8.210 nan 0.000 0.471 60 Q N 4.797 124.498 119.800 -0.164 0.000 2.303 60 Q HA 0.437 4.774 4.340 -0.004 0.000 0.267 60 Q C -1.335 174.491 176.000 -0.290 0.000 1.011 60 Q CA -0.585 55.073 55.803 -0.242 0.000 0.740 60 Q CB 1.431 30.090 28.738 -0.132 0.000 1.250 60 Q HN 0.593 nan 8.270 nan 0.000 0.458 61 N N 1.813 120.186 118.700 -0.545 0.000 2.545 61 N HA 0.535 5.273 4.740 -0.004 0.000 0.289 61 N C -1.200 174.266 175.510 -0.074 0.000 1.279 61 N CA -0.517 52.348 53.050 -0.308 0.000 0.824 61 N CB 1.971 40.314 38.487 -0.241 0.000 1.395 61 N HN 0.501 nan 8.380 nan 0.000 0.526 62 E N -0.005 120.303 120.200 0.180 0.000 2.343 62 E HA 0.483 4.831 4.350 -0.004 0.000 0.278 62 E C -1.485 175.340 176.600 0.376 0.000 0.910 62 E CA -0.578 55.965 56.400 0.238 0.000 0.757 62 E CB 2.261 32.024 29.700 0.105 0.000 1.218 62 E HN 0.480 nan 8.360 nan 0.000 0.435 63 F N -1.734 118.338 119.950 0.203 0.000 2.741 63 F HA 0.738 5.262 4.527 -0.005 0.000 0.313 63 F C -1.127 174.768 175.800 0.157 0.000 1.153 63 F CA -0.767 57.309 58.000 0.126 0.000 0.931 63 F CB 1.739 40.766 39.000 0.044 0.000 1.335 63 F HN 0.155 nan 8.300 nan 0.000 0.460 64 T N 1.774 116.465 114.554 0.230 0.000 2.881 64 T HA 0.510 4.858 4.350 -0.004 0.000 0.290 64 T C -0.855 173.934 174.700 0.149 0.000 1.000 64 T CA -0.607 61.540 62.100 0.078 0.000 0.978 64 T CB 1.881 70.769 68.868 0.033 0.000 0.997 64 T HN 0.663 nan 8.240 nan 0.000 0.443 65 V N 2.970 122.946 119.914 0.105 0.000 2.694 65 V HA 0.287 4.405 4.120 -0.004 0.000 0.306 65 V C 1.759 177.832 176.094 -0.036 0.000 1.054 65 V CA 1.471 63.795 62.300 0.040 0.000 1.161 65 V CB 0.307 32.127 31.823 -0.006 0.000 0.916 65 V HN 1.282 nan 8.190 nan 0.000 0.490 66 G N 3.140 111.903 108.800 -0.062 0.000 2.196 66 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.268 66 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.268 66 G C 0.238 175.117 174.900 -0.035 0.000 0.975 66 G CA 0.702 45.758 45.100 -0.074 0.000 0.648 66 G HN 0.899 nan 8.290 nan 0.000 0.538 67 E N 0.340 120.537 120.200 -0.004 0.000 2.214 67 E HA 0.516 4.864 4.350 -0.004 0.000 0.274 67 E C -0.244 176.370 176.600 0.023 0.000 0.977 67 E CA -0.768 55.642 56.400 0.017 0.000 0.827 67 E CB 0.743 30.467 29.700 0.041 0.000 1.130 67 E HN 0.254 nan 8.360 nan 0.000 0.394 68 E N 3.740 123.951 120.200 0.019 0.000 1.941 68 E HA 0.172 4.520 4.350 -0.004 0.000 0.275 68 E C -1.247 175.369 176.600 0.028 0.000 1.113 68 E CA -0.548 55.861 56.400 0.014 0.000 0.878 68 E CB 0.061 29.765 29.700 0.008 0.000 1.070 68 E HN 0.446 nan 8.360 nan 0.000 0.399 69 C N 3.323 122.646 119.300 0.037 0.000 2.399 69 C HA 0.401 4.859 4.460 -0.004 0.000 0.348 69 C C 0.027 175.029 174.990 0.020 0.000 1.183 69 C CA -0.852 58.200 59.018 0.056 0.000 2.023 69 C CB 0.877 28.695 27.740 0.129 0.000 2.361 69 C HN 0.771 nan 8.230 nan 0.000 0.521 70 E N 1.746 121.958 120.200 0.020 0.000 2.175 70 E HA 0.706 5.054 4.350 -0.004 0.000 0.278 70 E C -1.468 175.122 176.600 -0.018 0.000 0.969 70 E CA -0.372 56.021 56.400 -0.011 0.000 0.796 70 E CB 0.654 30.351 29.700 -0.004 0.000 1.104 70 E HN 0.595 nan 8.360 nan 0.000 0.395 71 L N 2.143 123.321 121.223 -0.075 0.000 2.319 71 L HA 0.497 4.834 4.340 -0.004 0.000 0.267 71 L C 0.113 176.924 176.870 -0.100 0.000 1.011 71 L CA -1.176 53.611 54.840 -0.089 0.000 0.818 71 L CB 1.799 43.754 42.059 -0.173 0.000 1.316 71 L HN 0.696 nan 8.230 nan 0.000 0.432 72 E N 1.007 121.161 120.200 -0.078 0.000 2.197 72 E HA 0.275 4.623 4.350 -0.004 0.000 0.281 72 E C -0.669 175.903 176.600 -0.047 0.000 0.995 72 E CA -0.478 55.891 56.400 -0.052 0.000 0.808 72 E CB 1.688 31.365 29.700 -0.039 0.000 1.093 72 E HN 0.683 nan 8.360 nan 0.000 0.394 73 T N 1.490 116.039 114.554 -0.009 0.000 2.824 73 T HA 0.115 4.463 4.350 -0.004 0.000 0.277 73 T C 1.811 176.567 174.700 0.093 0.000 0.975 73 T CA -0.622 61.513 62.100 0.058 0.000 0.966 73 T CB 0.709 69.666 68.868 0.150 0.000 1.054 73 T HN 0.542 nan 8.240 nan 0.000 0.533 74 M N 0.716 120.413 119.600 0.162 0.000 2.192 74 M HA -0.049 4.429 4.480 -0.004 0.000 0.259 74 M C 1.603 177.971 176.300 0.113 0.000 1.071 74 M CA 1.671 57.073 55.300 0.170 0.000 1.082 74 M CB -1.821 30.932 32.600 0.256 0.000 1.373 74 M HN 0.923 nan 8.290 nan 0.000 0.408 75 T N -0.923 113.683 114.554 0.086 0.000 2.880 75 T HA 0.534 4.882 4.350 -0.004 0.000 0.279 75 T C 0.541 175.265 174.700 0.039 0.000 0.990 75 T CA -0.436 61.694 62.100 0.049 0.000 0.938 75 T CB 1.539 70.422 68.868 0.025 0.000 1.206 75 T HN 0.307 nan 8.240 nan 0.000 0.573 76 G N 0.908 109.723 108.800 0.025 0.000 2.367 76 G HA2 0.500 4.458 3.960 -0.004 0.000 0.280 76 G HA3 0.500 4.458 3.960 -0.004 0.000 0.280 76 G C -0.296 174.615 174.900 0.018 0.000 1.175 76 G CA 0.037 45.148 45.100 0.018 0.000 1.001 76 G HN 1.071 nan 8.290 nan 0.000 0.437 77 E N 1.017 121.227 120.200 0.017 0.000 2.348 77 E HA 0.258 4.606 4.350 -0.004 0.000 0.273 77 E C -1.894 174.712 176.600 0.010 0.000 1.244 77 E CA -0.917 55.493 56.400 0.017 0.000 0.943 77 E CB 0.387 30.103 29.700 0.026 0.000 1.332 77 E HN 0.343 nan 8.360 nan 0.000 0.397 78 K N 1.401 121.807 120.400 0.010 0.000 2.513 78 K HA 0.566 4.884 4.320 -0.004 0.000 0.251 78 K C -1.195 175.404 176.600 -0.002 0.000 0.939 78 K CA -0.421 55.863 56.287 -0.005 0.000 0.793 78 K CB 2.120 34.617 32.500 -0.005 0.000 1.241 78 K HN 0.536 nan 8.250 nan 0.000 0.431 79 V N -0.775 119.120 119.914 -0.032 0.000 3.126 79 V HA 0.669 4.787 4.120 -0.004 0.000 0.314 79 V C -1.104 174.964 176.094 -0.043 0.000 1.138 79 V CA -1.037 61.252 62.300 -0.017 0.000 1.034 79 V CB 1.971 33.810 31.823 0.026 0.000 1.075 79 V HN 0.630 nan 8.190 nan 0.000 0.442 80 K N 0.830 121.223 120.400 -0.012 0.000 2.394 80 K HA 0.751 5.069 4.320 -0.004 0.000 0.260 80 K C -0.804 175.792 176.600 -0.007 0.000 0.967 80 K CA -0.180 56.098 56.287 -0.015 0.000 0.855 80 K CB 1.762 34.263 32.500 0.003 0.000 1.101 80 K HN 1.034 nan 8.250 nan 0.000 0.433 81 T N 0.832 115.363 114.554 -0.038 0.000 2.840 81 T HA 0.398 4.746 4.350 -0.004 0.000 0.317 81 T C -1.527 173.138 174.700 -0.058 0.000 1.401 81 T CA -0.599 61.486 62.100 -0.024 0.000 1.028 81 T CB 1.241 70.114 68.868 0.008 0.000 1.317 81 T HN 0.136 nan 8.240 nan 0.000 0.495 82 V N 3.046 122.929 119.914 -0.051 0.000 2.472 82 V HA 0.598 4.716 4.120 -0.004 0.000 0.290 82 V C 0.022 176.040 176.094 -0.127 0.000 1.037 82 V CA -0.698 61.560 62.300 -0.069 0.000 0.908 82 V CB 1.622 33.419 31.823 -0.044 0.000 0.985 82 V HN 0.724 nan 8.190 nan 0.000 0.454 83 V N 4.207 124.016 119.914 -0.176 0.000 2.394 83 V HA 0.426 4.544 4.120 -0.004 0.000 0.282 83 V C -0.035 175.951 176.094 -0.179 0.000 1.031 83 V CA -0.334 61.795 62.300 -0.284 0.000 0.881 83 V CB 1.514 32.974 31.823 -0.605 0.000 0.982 83 V HN 0.953 nan 8.190 nan 0.000 0.451 84 Q N 3.029 122.723 119.800 -0.176 0.000 2.297 84 Q HA 0.658 4.996 4.340 -0.004 0.000 0.268 84 Q C -1.127 174.790 176.000 -0.139 0.000 1.045 84 Q CA -0.633 55.085 55.803 -0.141 0.000 0.861 84 Q CB 1.894 30.568 28.738 -0.105 0.000 1.344 84 Q HN 0.634 nan 8.270 nan 0.000 0.452 85 L N 1.529 122.682 121.223 -0.116 0.000 2.276 85 L HA 0.507 4.845 4.340 -0.004 0.000 0.286 85 L C -1.113 175.762 176.870 0.008 0.000 1.024 85 L CA 0.201 55.011 54.840 -0.049 0.000 0.826 85 L CB 1.313 43.354 42.059 -0.030 0.000 1.211 85 L HN 0.640 nan 8.230 nan 0.000 0.422 86 E N 4.073 124.292 120.200 0.032 0.000 2.133 86 E HA 0.586 4.934 4.350 -0.004 0.000 0.274 86 E C 0.443 177.096 176.600 0.088 0.000 0.930 86 E CA 0.180 56.611 56.400 0.052 0.000 0.770 86 E CB 1.090 30.803 29.700 0.022 0.000 1.104 86 E HN 1.009 nan 8.360 nan 0.000 0.403 87 G N 4.178 113.040 108.800 0.102 0.000 2.547 87 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.271 87 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.271 87 G C 0.282 175.259 174.900 0.128 0.000 1.209 87 G CA 0.431 45.590 45.100 0.100 0.000 0.959 87 G HN 0.738 nan 8.290 nan 0.000 0.563 88 D N -0.228 120.235 120.400 0.105 0.000 2.469 88 D HA 0.170 4.808 4.640 -0.004 0.000 0.213 88 D C 1.015 177.367 176.300 0.086 0.000 1.135 88 D CA 0.934 54.997 54.000 0.105 0.000 0.834 88 D CB -0.166 40.671 40.800 0.061 0.000 1.009 88 D HN 0.742 nan 8.370 nan 0.000 0.507 89 N N 0.043 118.809 118.700 0.110 0.000 2.301 89 N HA 0.104 4.842 4.740 -0.004 0.000 0.247 89 N C -0.626 175.066 175.510 0.304 0.000 1.347 89 N CA -0.315 52.800 53.050 0.108 0.000 0.844 89 N CB 0.358 38.833 38.487 -0.020 0.000 1.332 89 N HN -0.053 nan 8.380 nan 0.000 0.494 90 K N 0.850 121.417 120.400 0.278 0.000 2.378 90 K HA 0.510 4.828 4.320 -0.004 0.000 0.252 90 K C -1.062 175.554 176.600 0.028 0.000 0.931 90 K CA -0.581 55.798 56.287 0.153 0.000 0.794 90 K CB 2.597 35.133 32.500 0.060 0.000 1.181 90 K HN 0.001 nan 8.250 nan 0.000 0.425 91 L N 3.269 124.406 121.223 -0.145 0.000 2.325 91 L HA 0.524 4.862 4.340 -0.004 0.000 0.281 91 L C -0.950 175.765 176.870 -0.258 0.000 1.004 91 L CA -1.116 53.527 54.840 -0.328 0.000 0.823 91 L CB 1.765 43.452 42.059 -0.619 0.000 1.236 91 L HN 0.272 nan 8.230 nan 0.000 0.415 92 V N 1.684 121.467 119.914 -0.218 0.000 2.577 92 V HA 0.693 4.811 4.120 -0.004 0.000 0.303 92 V C -0.247 175.754 176.094 -0.155 0.000 1.042 92 V CA -0.435 61.770 62.300 -0.159 0.000 0.872 92 V CB 1.918 33.684 31.823 -0.096 0.000 0.998 92 V HN 0.790 nan 8.190 nan 0.000 0.423 93 T N 2.516 117.002 114.554 -0.113 0.000 2.853 93 T HA 0.682 5.030 4.350 -0.004 0.000 0.311 93 T C -0.979 173.752 174.700 0.051 0.000 1.307 93 T CA -0.145 61.926 62.100 -0.049 0.000 1.019 93 T CB 2.207 71.019 68.868 -0.092 0.000 1.264 93 T HN 0.741 nan 8.240 nan 0.000 0.497 94 T N 3.488 118.091 114.554 0.082 0.000 2.893 94 T HA 0.800 5.148 4.350 -0.004 0.000 0.293 94 T C -1.478 173.297 174.700 0.125 0.000 1.027 94 T CA -0.546 61.562 62.100 0.014 0.000 0.988 94 T CB 0.712 69.560 68.868 -0.033 0.000 1.043 94 T HN 0.629 nan 8.240 nan 0.000 0.461 95 F N -0.341 119.590 119.950 -0.031 0.000 2.652 95 F HA 0.578 5.106 4.527 0.001 0.000 0.320 95 F C -0.035 175.758 175.800 -0.011 0.000 1.115 95 F CA -1.429 56.556 58.000 -0.025 0.000 1.053 95 F CB 1.036 40.017 39.000 -0.030 0.000 1.297 95 F HN 0.518 nan 8.300 nan 0.000 0.471 96 K N 2.906 123.283 120.400 -0.038 0.000 3.069 96 K HA -0.318 4.000 4.320 -0.004 0.000 0.267 96 K C 0.245 176.738 176.600 -0.178 0.000 1.082 96 K CA 1.242 57.478 56.287 -0.085 0.000 0.782 96 K CB -1.657 30.825 32.500 -0.031 0.000 1.230 96 K HN 1.033 nan 8.250 nan 0.000 0.488 97 N N -1.471 117.126 118.700 -0.171 0.000 2.936 97 N HA -0.200 4.538 4.740 -0.004 0.000 0.236 97 N C -0.336 175.051 175.510 -0.206 0.000 0.930 97 N CA 1.417 54.376 53.050 -0.151 0.000 0.966 97 N CB -0.646 37.776 38.487 -0.108 0.000 1.090 97 N HN 0.379 nan 8.380 nan 0.000 0.592 98 I N 0.831 121.172 120.570 -0.381 0.000 2.353 98 I HA 0.184 4.352 4.170 -0.004 0.000 0.293 98 I C 0.394 176.243 176.117 -0.447 0.000 0.992 98 I CA -0.531 60.523 61.300 -0.410 0.000 1.268 98 I CB 1.486 39.160 38.000 -0.543 0.000 1.387 98 I HN -0.021 nan 8.210 nan 0.000 0.478 99 K N 5.046 125.324 120.400 -0.203 0.000 2.347 99 K HA 0.288 4.605 4.320 -0.004 0.000 0.262 99 K C -0.620 175.937 176.600 -0.071 0.000 1.052 99 K CA -0.184 56.032 56.287 -0.119 0.000 0.946 99 K CB 1.122 33.578 32.500 -0.072 0.000 1.220 99 K HN 0.519 nan 8.250 nan 0.000 0.450 100 S N 3.711 119.392 115.700 -0.031 0.000 2.429 100 S HA 0.519 4.987 4.470 -0.004 0.000 0.302 100 S C -0.942 173.607 174.600 -0.084 0.000 1.115 100 S CA -0.626 57.562 58.200 -0.020 0.000 1.095 100 S CB 0.574 63.829 63.200 0.091 0.000 0.987 100 S HN 0.368 nan 8.310 nan 0.000 0.474 101 V N 4.742 124.593 119.914 -0.105 0.000 2.604 101 V HA 0.576 4.694 4.120 -0.004 0.000 0.305 101 V C -0.319 175.692 176.094 -0.139 0.000 1.043 101 V CA -0.673 61.559 62.300 -0.113 0.000 0.888 101 V CB 2.240 34.017 31.823 -0.077 0.000 0.995 101 V HN 0.899 nan 8.190 nan 0.000 0.429 102 T N 3.887 118.350 114.554 -0.151 0.000 2.930 102 T HA 0.375 4.723 4.350 -0.004 0.000 0.313 102 T C -0.576 174.110 174.700 -0.024 0.000 1.019 102 T CA -0.367 61.645 62.100 -0.147 0.000 1.004 102 T CB 1.071 69.775 68.868 -0.274 0.000 0.987 102 T HN 0.768 nan 8.240 nan 0.000 0.456 103 E N 2.929 123.137 120.200 0.014 0.000 2.204 103 E HA 0.548 4.896 4.350 -0.004 0.000 0.276 103 E C -1.101 175.561 176.600 0.103 0.000 0.974 103 E CA -0.803 55.646 56.400 0.081 0.000 0.815 103 E CB 1.065 30.782 29.700 0.028 0.000 1.119 103 E HN 0.405 nan 8.360 nan 0.000 0.393 104 L N 5.294 126.587 121.223 0.116 0.000 2.316 104 L HA 0.438 4.775 4.340 -0.004 0.000 0.280 104 L C -1.334 175.526 176.870 -0.017 0.000 1.006 104 L CA -0.497 54.358 54.840 0.025 0.000 0.836 104 L CB 0.966 42.923 42.059 -0.170 0.000 1.221 104 L HN 0.598 nan 8.230 nan 0.000 0.418 105 N N 4.229 122.935 118.700 0.011 0.000 2.621 105 N HA 0.330 5.068 4.740 -0.004 0.000 0.237 105 N C 0.603 176.119 175.510 0.011 0.000 0.997 105 N CA 0.640 53.693 53.050 0.004 0.000 0.918 105 N CB 1.850 40.344 38.487 0.012 0.000 1.122 105 N HN 0.973 nan 8.380 nan 0.000 0.510 106 G N 2.986 111.782 108.800 -0.006 0.000 2.574 106 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.301 106 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.301 106 G C 0.392 175.307 174.900 0.025 0.000 1.166 106 G CA 0.272 45.371 45.100 -0.000 0.000 0.971 106 G HN 0.492 nan 8.290 nan 0.000 0.542 107 D N 0.952 121.372 120.400 0.033 0.000 2.339 107 D HA 0.252 4.889 4.640 -0.004 0.000 0.217 107 D C 1.044 177.417 176.300 0.120 0.000 1.050 107 D CA 0.946 54.975 54.000 0.048 0.000 0.856 107 D CB 0.125 40.928 40.800 0.004 0.000 0.922 107 D HN 0.658 nan 8.370 nan 0.000 0.518 108 I N -1.518 119.126 120.570 0.123 0.000 2.603 108 I HA 0.489 4.657 4.170 -0.004 0.000 0.300 108 I C -0.925 175.277 176.117 0.142 0.000 1.017 108 I CA -1.044 60.347 61.300 0.153 0.000 1.098 108 I CB 2.275 40.325 38.000 0.083 0.000 1.279 108 I HN -0.281 nan 8.210 nan 0.000 0.437 109 I N 4.582 125.227 120.570 0.126 0.000 2.436 109 I HA 0.534 4.702 4.170 -0.004 0.000 0.289 109 I C -0.818 175.278 176.117 -0.036 0.000 1.010 109 I CA -0.016 61.281 61.300 -0.005 0.000 1.098 109 I CB 1.672 39.513 38.000 -0.264 0.000 1.266 109 I HN 0.801 nan 8.210 nan 0.000 0.434 110 T N 6.181 120.713 114.554 -0.038 0.000 2.771 110 T HA 0.312 4.660 4.350 -0.004 0.000 0.281 110 T C -0.390 174.249 174.700 -0.102 0.000 0.982 110 T CA -0.612 61.452 62.100 -0.060 0.000 0.978 110 T CB 0.727 69.572 68.868 -0.038 0.000 0.930 110 T HN 0.508 nan 8.240 nan 0.000 0.447 111 N N 2.548 121.156 118.700 -0.153 0.000 2.443 111 N HA 0.264 5.002 4.740 -0.004 0.000 0.269 111 N C -1.315 174.047 175.510 -0.247 0.000 0.985 111 N CA -0.406 52.522 53.050 -0.204 0.000 0.921 111 N CB 1.289 39.629 38.487 -0.244 0.000 1.195 111 N HN 0.482 nan 8.380 nan 0.000 0.492 112 T N 4.167 118.607 114.554 -0.190 0.000 2.791 112 T HA 0.408 4.756 4.350 -0.004 0.000 0.288 112 T C 0.184 174.795 174.700 -0.149 0.000 0.999 112 T CA -0.504 61.494 62.100 -0.169 0.000 0.952 112 T CB 0.851 69.662 68.868 -0.096 0.000 0.938 112 T HN 0.386 nan 8.240 nan 0.000 0.444 113 M N 3.420 122.912 119.600 -0.181 0.000 2.114 113 M HA 0.357 4.835 4.480 -0.004 0.000 0.332 113 M C 0.132 176.440 176.300 0.013 0.000 1.014 113 M CA -0.763 54.479 55.300 -0.096 0.000 0.956 113 M CB 1.650 34.156 32.600 -0.156 0.000 1.551 113 M HN 0.622 nan 8.290 nan 0.000 0.427 114 T N 2.146 116.726 114.554 0.043 0.000 2.821 114 T HA 0.488 4.836 4.350 -0.004 0.000 0.307 114 T C -0.874 173.880 174.700 0.090 0.000 1.034 114 T CA -0.762 61.388 62.100 0.082 0.000 0.953 114 T CB 0.606 69.492 68.868 0.031 0.000 0.968 114 T HN 0.516 nan 8.240 nan 0.000 0.462 115 L N 5.720 127.044 121.223 0.168 0.000 2.353 115 L HA 0.678 5.016 4.340 -0.004 0.000 0.269 115 L C 0.883 177.765 176.870 0.020 0.000 1.085 115 L CA 1.269 56.146 54.840 0.060 0.000 0.938 115 L CB -0.576 41.489 42.059 0.010 0.000 1.312 115 L HN 1.193 nan 8.230 nan 0.000 0.429 116 G N 3.983 112.783 108.800 -0.000 0.000 2.552 116 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.267 116 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.267 116 G C 0.438 175.344 174.900 0.009 0.000 1.174 116 G CA 0.274 45.370 45.100 -0.007 0.000 0.955 116 G HN 0.453 nan 8.290 nan 0.000 0.546 117 D N 1.127 121.532 120.400 0.009 0.000 2.339 117 D HA 0.276 4.914 4.640 -0.004 0.000 0.217 117 D C 0.979 177.300 176.300 0.034 0.000 1.050 117 D CA 0.334 54.344 54.000 0.016 0.000 0.856 117 D CB 0.200 41.004 40.800 0.006 0.000 0.922 117 D HN 0.451 nan 8.370 nan 0.000 0.518 118 I N 0.985 121.588 120.570 0.056 0.000 2.336 118 I HA 0.162 4.330 4.170 -0.004 0.000 0.292 118 I C -0.325 175.878 176.117 0.142 0.000 0.991 118 I CA -0.674 60.686 61.300 0.100 0.000 1.227 118 I CB 2.094 40.169 38.000 0.125 0.000 1.366 118 I HN -0.374 nan 8.210 nan 0.000 0.466 119 V N 7.297 127.286 119.914 0.125 0.000 2.289 119 V HA 0.222 4.340 4.120 -0.004 0.000 0.272 119 V C -0.212 175.969 176.094 0.145 0.000 1.026 119 V CA -0.541 61.825 62.300 0.110 0.000 0.807 119 V CB 0.744 32.604 31.823 0.062 0.000 1.044 119 V HN 0.529 nan 8.190 nan 0.000 0.443 120 F N 4.796 124.668 119.950 -0.130 0.000 2.471 120 F HA 0.432 4.956 4.527 -0.005 0.000 0.365 120 F C 0.420 176.103 175.800 -0.195 0.000 1.095 120 F CA -0.232 57.610 58.000 -0.263 0.000 1.174 120 F CB 0.377 38.853 39.000 -0.873 0.000 1.105 120 F HN 0.399 nan 8.300 nan 0.000 0.535 121 K N 7.173 127.597 120.400 0.040 0.000 2.426 121 K HA 0.466 4.784 4.320 -0.004 0.000 0.254 121 K C -1.365 175.126 176.600 -0.182 0.000 0.936 121 K CA -0.817 55.380 56.287 -0.150 0.000 0.801 121 K CB 1.329 33.808 32.500 -0.036 0.000 1.139 121 K HN 0.697 nan 8.250 nan 0.000 0.424 122 R N 4.654 124.980 120.500 -0.290 0.000 2.437 122 R HA 0.497 4.835 4.340 -0.004 0.000 0.310 122 R C -0.626 175.608 176.300 -0.110 0.000 0.955 122 R CA -0.695 55.287 56.100 -0.196 0.000 0.851 122 R CB 1.379 31.508 30.300 -0.286 0.000 1.161 122 R HN 0.476 nan 8.270 nan 0.000 0.446 123 I N 2.001 122.545 120.570 -0.044 0.000 2.382 123 I HA 0.303 4.470 4.170 -0.004 0.000 0.285 123 I C -0.411 175.719 176.117 0.022 0.000 1.007 123 I CA -0.461 60.831 61.300 -0.012 0.000 1.142 123 I CB 1.922 39.923 38.000 0.002 0.000 1.289 123 I HN 0.551 nan 8.210 nan 0.000 0.453 124 S N 5.714 121.445 115.700 0.050 0.000 2.607 124 S HA 0.592 5.059 4.470 -0.004 0.000 0.303 124 S C -0.632 174.092 174.600 0.208 0.000 1.086 124 S CA -0.974 57.301 58.200 0.124 0.000 0.995 124 S CB 2.326 65.622 63.200 0.161 0.000 1.084 124 S HN 0.632 nan 8.310 nan 0.000 0.507 125 K N 1.144 121.662 120.400 0.198 0.000 2.259 125 K HA 0.473 4.791 4.320 -0.004 0.000 0.252 125 K C -0.717 175.907 176.600 0.040 0.000 0.936 125 K CA -0.807 55.572 56.287 0.154 0.000 0.810 125 K CB 1.845 34.382 32.500 0.062 0.000 1.143 125 K HN 0.605 nan 8.250 nan 0.000 0.427 126 R N 3.622 124.032 120.500 -0.150 0.000 2.594 126 R HA 0.320 4.658 4.340 -0.004 0.000 0.272 126 R C 0.065 176.206 176.300 -0.266 0.000 1.074 126 R CA -0.255 55.502 56.100 -0.572 0.000 1.105 126 R CB 0.387 30.317 30.300 -0.618 0.000 1.008 126 R HN 0.845 nan 8.270 nan 0.000 0.472 127 I N 0.000 120.416 120.570 -0.257 0.000 2.984 127 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 127 I CA 0.000 61.220 61.300 -0.133 0.000 1.566 127 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494