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_H 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 0.000 174.688 174.700 -0.020 0.000 1.109 -7 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 -7 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 -6 E N 2.449 122.628 120.200 -0.035 0.000 2.314 -6 E HA 0.587 4.937 4.350 0.000 0.000 0.272 -6 E C -1.159 175.372 176.600 -0.114 0.000 0.884 -6 E CA -0.634 55.730 56.400 -0.060 0.000 0.753 -6 E CB 1.301 30.968 29.700 -0.054 0.000 1.213 -6 E HN 0.573 nan 8.360 nan 0.000 0.432 -5 N N 2.467 121.054 118.700 -0.188 0.000 2.426 -5 N HA 0.404 5.144 4.740 0.000 0.000 0.275 -5 N C -1.278 173.824 175.510 -0.679 0.000 1.019 -5 N CA -0.413 52.397 53.050 -0.401 0.000 0.941 -5 N CB 0.772 38.992 38.487 -0.445 0.000 1.123 -5 N HN 0.207 nan 8.380 nan 0.000 0.486 -4 L N 3.658 124.534 121.223 -0.577 0.000 2.276 -4 L HA 0.353 4.693 4.340 0.000 0.000 0.286 -4 L C -1.019 175.488 176.870 -0.605 0.000 1.024 -4 L CA -0.446 54.084 54.840 -0.516 0.000 0.826 -4 L CB -0.044 41.956 42.059 -0.098 0.000 1.211 -4 L HN 0.518 nan 8.230 nan 0.000 0.422 -3 Y N 3.417 123.493 120.300 -0.373 0.000 2.353 -3 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 -3 Y C -0.288 175.301 175.900 -0.518 0.000 0.972 -3 Y CA -0.600 57.322 58.100 -0.295 0.000 1.157 -3 Y CB 0.834 39.200 38.460 -0.157 0.000 1.157 -3 Y HN 0.322 nan 8.280 nan 0.000 0.495 -2 F N 1.470 121.533 119.950 0.188 0.000 2.538 -2 F HA 0.493 5.020 4.527 0.000 0.000 0.325 -2 F C -0.284 175.588 175.800 0.120 0.000 1.066 -2 F CA -1.090 56.986 58.000 0.128 0.000 0.946 -2 F CB 2.165 41.225 39.000 0.100 0.000 1.199 -2 F HN 0.314 nan 8.300 nan 0.000 0.473 -1 Q N 1.835 121.810 119.800 0.292 0.000 2.275 -1 Q HA 0.549 4.889 4.340 0.000 0.000 0.266 -1 Q C -1.347 174.772 176.000 0.198 0.000 1.002 -1 Q CA -0.542 55.379 55.803 0.197 0.000 0.761 -1 Q CB 1.829 30.642 28.738 0.125 0.000 1.255 -1 Q HN 0.772 nan 8.270 nan 0.000 0.446 0 S N 3.996 119.816 115.700 0.201 0.000 2.621 0 S HA 0.633 5.104 4.470 0.000 0.000 0.302 0 S C 0.382 175.089 174.600 0.179 0.000 1.093 0 S CA -0.903 57.436 58.200 0.232 0.000 1.017 0 S CB 1.165 64.567 63.200 0.337 0.000 1.077 0 S HN 0.706 nan 8.310 nan 0.000 0.517 1 M N 2.063 121.746 119.600 0.138 0.000 2.131 1 M HA 0.202 4.682 4.480 0.000 0.000 0.283 1 M C 0.760 177.085 176.300 0.041 0.000 1.225 1 M CA 0.050 55.356 55.300 0.010 0.000 1.153 1 M CB 0.285 32.804 32.600 -0.136 0.000 1.380 1 M HN 0.833 nan 8.290 nan 0.000 0.458 2 S N -0.735 114.950 115.700 -0.024 0.000 2.480 2 S HA 0.390 4.860 4.470 0.000 0.000 0.286 2 S C 0.229 174.824 174.600 -0.010 0.000 1.180 2 S CA -0.565 57.663 58.200 0.046 0.000 1.075 2 S CB 0.216 63.428 63.200 0.021 0.000 0.996 2 S HN 0.455 nan 8.310 nan 0.000 0.487 3 F N 2.351 122.346 119.950 0.075 0.000 2.754 3 F HA 0.241 4.768 4.527 0.000 0.000 0.297 3 F C 1.655 177.581 175.800 0.210 0.000 1.122 3 F CA -0.221 57.880 58.000 0.168 0.000 1.400 3 F CB 0.152 39.298 39.000 0.244 0.000 1.117 3 F HN 0.404 nan 8.300 nan 0.000 0.587 4 S N 0.781 116.610 115.700 0.214 0.000 2.626 4 S HA 0.389 4.860 4.470 0.000 0.000 0.303 4 S C 0.521 175.179 174.600 0.097 0.000 1.256 4 S CA 0.685 58.955 58.200 0.116 0.000 1.069 4 S CB -0.126 63.083 63.200 0.015 0.000 0.807 4 S HN 0.549 nan 8.310 nan 0.000 0.500 5 G N 2.795 111.614 108.800 0.033 0.000 2.320 5 G HA2 0.385 4.345 3.960 0.000 0.000 0.297 5 G HA3 0.385 4.345 3.960 0.000 0.000 0.297 5 G C -2.075 172.574 174.900 -0.418 0.000 1.344 5 G CA -0.996 43.938 45.100 -0.276 0.000 0.851 5 G HN 0.507 nan 8.290 nan 0.000 0.567 6 K N -0.222 119.825 120.400 -0.588 0.000 2.292 6 K HA 0.676 4.996 4.320 0.000 0.000 0.257 6 K C -1.650 174.615 176.600 -0.558 0.000 0.940 6 K CA -0.495 55.575 56.287 -0.360 0.000 0.811 6 K CB 1.675 34.066 32.500 -0.180 0.000 1.120 6 K HN 0.457 nan 8.250 nan 0.000 0.428 7 Y N 1.181 121.505 120.300 0.039 0.000 2.361 7 Y HA 0.265 4.815 4.550 0.000 0.000 0.337 7 Y C -0.209 175.705 175.900 0.024 0.000 0.965 7 Y CA -1.008 57.112 58.100 0.034 0.000 1.091 7 Y CB 2.097 40.588 38.460 0.051 0.000 1.182 7 Y HN 0.425 nan 8.280 nan 0.000 0.450 8 Q N 3.034 122.927 119.800 0.155 0.000 2.274 8 Q HA 0.393 4.733 4.340 0.000 0.000 0.256 8 Q C -1.308 174.746 176.000 0.089 0.000 0.927 8 Q CA -0.780 55.078 55.803 0.091 0.000 0.939 8 Q CB 0.996 29.765 28.738 0.052 0.000 1.201 8 Q HN 0.700 nan 8.270 nan 0.000 0.426 9 L N 4.460 125.722 121.223 0.065 0.000 2.433 9 L HA 0.088 4.428 4.340 0.000 0.000 0.275 9 L C 0.367 177.255 176.870 0.030 0.000 1.128 9 L CA 0.771 55.638 54.840 0.045 0.000 0.875 9 L CB 0.708 42.788 42.059 0.035 0.000 1.171 9 L HN 0.816 nan 8.230 nan 0.000 0.463 10 Q N 2.590 122.406 119.800 0.027 0.000 2.159 10 Q HA 0.166 4.507 4.340 0.000 0.000 0.194 10 Q C 0.402 176.409 176.000 0.012 0.000 0.968 10 Q CA 1.032 56.846 55.803 0.019 0.000 0.837 10 Q CB -0.007 28.743 28.738 0.020 0.000 0.920 10 Q HN 0.740 nan 8.270 nan 0.000 0.485 11 S N -0.489 115.218 115.700 0.011 0.000 2.541 11 S HA 0.490 4.960 4.470 0.000 0.000 0.280 11 S C -0.845 173.769 174.600 0.023 0.000 1.112 11 S CA -0.640 57.569 58.200 0.015 0.000 0.925 11 S CB 2.585 65.793 63.200 0.013 0.000 1.067 11 S HN 0.154 nan 8.310 nan 0.000 0.479 12 Q N 0.998 120.828 119.800 0.049 0.000 2.738 12 Q HA 0.658 4.998 4.340 0.000 0.000 0.197 12 Q C -1.241 174.838 176.000 0.132 0.000 1.012 12 Q CA -0.735 55.135 55.803 0.111 0.000 0.968 12 Q CB 1.058 29.896 28.738 0.166 0.000 1.590 12 Q HN 0.797 nan 8.270 nan 0.000 0.490 13 E N 0.317 120.667 120.200 0.251 0.000 3.683 13 E HA 0.060 4.410 4.350 0.000 0.000 0.388 13 E C -1.543 175.265 176.600 0.347 0.000 1.016 13 E CA -0.027 56.506 56.400 0.221 0.000 0.784 13 E CB 0.255 30.030 29.700 0.125 0.000 1.309 13 E HN 0.830 nan 8.360 nan 0.000 0.485 14 N N 1.172 120.026 118.700 0.255 0.000 2.829 14 N HA -0.252 4.488 4.740 0.000 0.000 0.250 14 N C 0.533 176.095 175.510 0.088 0.000 1.090 14 N CA 0.843 54.010 53.050 0.195 0.000 0.781 14 N CB -1.286 37.323 38.487 0.203 0.000 1.124 14 N HN 0.532 nan 8.380 nan 0.000 0.559 15 F N 1.411 121.340 119.950 -0.034 0.000 2.043 15 F HA -0.264 4.264 4.527 0.000 0.000 0.297 15 F C 2.161 177.807 175.800 -0.256 0.000 1.118 15 F CA 2.246 60.056 58.000 -0.316 0.000 1.202 15 F CB -0.121 38.860 39.000 -0.031 0.000 0.965 15 F HN 0.195 nan 8.300 nan 0.000 0.482 16 E N 0.478 120.759 120.200 0.134 0.000 2.038 16 E HA -0.269 4.081 4.350 0.000 0.000 0.195 16 E C 2.414 178.946 176.600 -0.114 0.000 1.000 16 E CA 1.135 57.547 56.400 0.021 0.000 0.803 16 E CB -0.671 29.103 29.700 0.123 0.000 0.750 16 E HN 0.547 nan 8.360 nan 0.000 0.448 17 A N 1.460 124.249 122.820 -0.052 0.000 1.870 17 A HA -0.274 4.047 4.320 0.000 0.000 0.219 17 A C 2.071 179.595 177.584 -0.099 0.000 1.224 17 A CA 1.896 53.906 52.037 -0.046 0.000 0.650 17 A CB -1.139 17.872 19.000 0.017 0.000 0.836 17 A HN 0.336 nan 8.150 nan 0.000 0.454 18 F N -0.558 119.201 119.950 -0.319 0.000 2.065 18 F HA -0.245 4.283 4.527 0.000 0.000 0.298 18 F C 2.315 177.889 175.800 -0.377 0.000 1.112 18 F CA 2.540 60.321 58.000 -0.365 0.000 1.212 18 F CB -0.356 38.262 39.000 -0.638 0.000 0.975 18 F HN 0.177 nan 8.300 nan 0.000 0.476 19 M N 0.508 119.860 119.600 -0.413 0.000 2.106 19 M HA -0.226 4.254 4.480 0.000 0.000 0.259 19 M C 1.827 177.946 176.300 -0.302 0.000 1.068 19 M CA 1.769 56.814 55.300 -0.424 0.000 1.100 19 M CB -0.710 31.544 32.600 -0.577 0.000 1.351 19 M HN -0.027 nan 8.290 nan 0.000 0.404 20 K N -0.909 119.350 120.400 -0.235 0.000 2.525 20 K HA 0.159 4.479 4.320 0.000 0.000 0.192 20 K C 1.414 177.908 176.600 -0.176 0.000 1.029 20 K CA 0.623 56.814 56.287 -0.160 0.000 1.029 20 K CB -0.048 32.390 32.500 -0.103 0.000 0.814 20 K HN 0.315 nan 8.250 nan 0.000 0.503 21 A N 1.102 123.765 122.820 -0.262 0.000 2.140 21 A HA 0.106 4.426 4.320 0.000 0.000 0.209 21 A C 1.600 178.994 177.584 -0.316 0.000 1.181 21 A CA -0.094 51.781 52.037 -0.269 0.000 0.824 21 A CB -0.062 18.758 19.000 -0.300 0.000 0.879 21 A HN 0.362 nan 8.150 nan 0.000 0.480 22 I N -3.903 116.435 120.570 -0.387 0.000 3.884 22 I HA 0.506 4.676 4.170 0.000 0.000 0.330 22 I C 0.838 176.839 176.117 -0.193 0.000 1.451 22 I CA 0.146 61.252 61.300 -0.323 0.000 1.165 22 I CB -0.313 37.438 38.000 -0.416 0.000 1.097 22 I HN 0.217 nan 8.210 nan 0.000 0.404 23 G N 2.807 111.509 108.800 -0.163 0.000 2.367 23 G HA2 -0.212 3.749 3.960 0.000 0.000 0.295 23 G HA3 -0.212 3.749 3.960 0.000 0.000 0.295 23 G C -0.486 174.355 174.900 -0.098 0.000 1.019 23 G CA 0.003 45.038 45.100 -0.110 0.000 1.224 23 G HN 0.442 nan 8.290 nan 0.000 0.510 24 L N 1.412 122.568 121.223 -0.113 0.000 2.305 24 L HA 0.532 4.872 4.340 0.000 0.000 0.284 24 L C -1.856 174.977 176.870 -0.063 0.000 1.013 24 L CA -2.024 52.762 54.840 -0.091 0.000 0.819 24 L CB 1.351 43.333 42.059 -0.128 0.000 1.227 24 L HN -0.008 nan 8.230 nan 0.000 0.417 25 P HA -0.038 nan 4.420 nan 0.000 0.260 25 P C 0.543 177.837 177.300 -0.010 0.000 1.172 25 P CA 0.461 63.550 63.100 -0.020 0.000 0.760 25 P CB 0.421 32.117 31.700 -0.008 0.000 0.773 26 E N 2.765 122.960 120.200 -0.008 0.000 2.409 26 E HA -0.221 4.129 4.350 0.000 0.000 0.198 26 E C 1.405 178.020 176.600 0.026 0.000 1.024 26 E CA 0.541 56.946 56.400 0.008 0.000 0.861 26 E CB 0.189 29.891 29.700 0.004 0.000 0.788 26 E HN 0.520 nan 8.360 nan 0.000 0.521 27 E N 0.481 120.693 120.200 0.020 0.000 2.013 27 E HA -0.239 4.111 4.350 0.000 0.000 0.202 27 E C 2.109 178.733 176.600 0.040 0.000 1.018 27 E CA 1.735 58.150 56.400 0.024 0.000 0.834 27 E CB -0.130 29.581 29.700 0.017 0.000 0.770 27 E HN 0.267 nan 8.360 nan 0.000 0.459 28 L N 0.704 121.953 121.223 0.043 0.000 1.978 28 L HA -0.287 4.053 4.340 0.000 0.000 0.218 28 L C 2.695 179.637 176.870 0.120 0.000 1.075 28 L CA 1.547 56.428 54.840 0.068 0.000 0.767 28 L CB -0.764 41.330 42.059 0.058 0.000 0.890 28 L HN 0.335 nan 8.230 nan 0.000 0.434 29 I N -0.414 120.230 120.570 0.123 0.000 2.188 29 I HA -0.426 3.744 4.170 0.000 0.000 0.246 29 I C 2.290 178.582 176.117 0.291 0.000 1.033 29 I CA 1.777 63.215 61.300 0.231 0.000 1.307 29 I CB -0.390 37.676 38.000 0.110 0.000 1.005 29 I HN 0.530 nan 8.210 nan 0.000 0.421 30 Q N -0.429 119.455 119.800 0.139 0.000 2.282 30 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 30 Q C 1.717 177.743 176.000 0.043 0.000 0.878 30 Q CA 0.085 55.936 55.803 0.080 0.000 0.944 30 Q CB 0.415 29.186 28.738 0.054 0.000 1.100 30 Q HN 0.447 nan 8.270 nan 0.000 0.509 31 K N 1.259 121.694 120.400 0.057 0.000 2.098 31 K HA 0.013 4.333 4.320 0.000 0.000 0.203 31 K C 1.147 177.761 176.600 0.023 0.000 1.051 31 K CA 1.117 57.425 56.287 0.035 0.000 0.957 31 K CB 0.157 32.682 32.500 0.041 0.000 0.738 31 K HN 0.156 nan 8.250 nan 0.000 0.447 32 G N 0.884 109.716 108.800 0.054 0.000 4.637 32 G HA2 0.092 4.052 3.960 0.000 0.000 0.308 32 G HA3 0.092 4.052 3.960 0.000 0.000 0.308 32 G C 0.268 175.084 174.900 -0.140 0.000 1.377 32 G CA -0.436 44.675 45.100 0.017 0.000 1.176 32 G HN 0.189 nan 8.290 nan 0.000 0.601 33 K N -0.130 120.141 120.400 -0.215 0.000 2.108 33 K HA 0.058 4.378 4.320 0.000 0.000 0.204 33 K C 0.786 177.080 176.600 -0.511 0.000 1.036 33 K CA 0.498 56.482 56.287 -0.506 0.000 0.965 33 K CB 0.339 32.750 32.500 -0.148 0.000 0.804 33 K HN 0.071 nan 8.250 nan 0.000 0.454 34 D N 1.376 121.629 120.400 -0.246 0.000 2.370 34 D HA 0.108 4.748 4.640 0.000 0.000 0.230 34 D C -0.115 176.105 176.300 -0.133 0.000 1.143 34 D CA 0.151 54.048 54.000 -0.171 0.000 0.834 34 D CB 0.253 40.997 40.800 -0.094 0.000 0.944 34 D HN 0.253 nan 8.370 nan 0.000 0.504 35 I N 1.078 121.554 120.570 -0.157 0.000 2.416 35 I HA 0.056 4.226 4.170 0.000 0.000 0.288 35 I C 0.394 176.470 176.117 -0.067 0.000 1.051 35 I CA -0.149 61.098 61.300 -0.088 0.000 1.375 35 I CB 0.556 38.517 38.000 -0.065 0.000 1.407 35 I HN -0.493 nan 8.210 nan 0.000 0.516 36 K N 5.588 125.968 120.400 -0.034 0.000 2.360 36 K HA 0.367 4.688 4.320 0.000 0.000 0.235 36 K C 0.234 176.838 176.600 0.006 0.000 1.077 36 K CA -0.174 56.106 56.287 -0.012 0.000 1.035 36 K CB 1.070 33.566 32.500 -0.007 0.000 1.623 36 K HN 0.724 nan 8.250 nan 0.000 0.462 37 G N -0.036 108.773 108.800 0.015 0.000 2.563 37 G HA2 0.436 4.396 3.960 0.000 0.000 0.283 37 G HA3 0.436 4.396 3.960 0.000 0.000 0.283 37 G C -0.814 174.111 174.900 0.041 0.000 1.309 37 G CA -0.499 44.617 45.100 0.026 0.000 1.022 37 G HN 0.249 nan 8.290 nan 0.000 0.501 38 V N -0.185 119.755 119.914 0.043 0.000 2.555 38 V HA 0.601 4.721 4.120 0.000 0.000 0.302 38 V C -0.149 175.988 176.094 0.072 0.000 1.038 38 V CA -0.592 61.743 62.300 0.059 0.000 0.887 38 V CB 1.705 33.549 31.823 0.036 0.000 0.991 38 V HN 0.722 nan 8.190 nan 0.000 0.434 39 S N 2.912 118.685 115.700 0.121 0.000 2.536 39 S HA 0.633 5.103 4.470 0.000 0.000 0.298 39 S C -0.674 174.051 174.600 0.208 0.000 1.083 39 S CA -0.710 57.571 58.200 0.135 0.000 0.995 39 S CB 2.168 65.445 63.200 0.128 0.000 1.058 39 S HN 0.845 nan 8.310 nan 0.000 0.488 40 E N 1.636 121.942 120.200 0.177 0.000 2.263 40 E HA 0.696 5.046 4.350 0.000 0.000 0.264 40 E C -1.486 175.283 176.600 0.281 0.000 0.923 40 E CA -0.706 55.807 56.400 0.188 0.000 0.802 40 E CB 1.063 30.817 29.700 0.090 0.000 1.228 40 E HN 0.580 nan 8.360 nan 0.000 0.417 41 I N 2.372 123.121 120.570 0.298 0.000 2.619 41 I HA 0.339 4.509 4.170 0.000 0.000 0.292 41 I C -1.161 175.039 176.117 0.138 0.000 1.100 41 I CA -1.127 60.358 61.300 0.308 0.000 1.043 41 I CB 2.253 40.527 38.000 0.457 0.000 1.239 41 I HN 0.249 nan 8.210 nan 0.000 0.420 42 V N 5.081 125.007 119.914 0.020 0.000 2.380 42 V HA 0.340 4.460 4.120 0.000 0.000 0.286 42 V C -0.424 175.499 176.094 -0.285 0.000 1.015 42 V CA -0.502 61.752 62.300 -0.078 0.000 0.834 42 V CB 1.459 33.255 31.823 -0.044 0.000 1.009 42 V HN 0.779 nan 8.190 nan 0.000 0.428 43 Q N 4.026 123.613 119.800 -0.354 0.000 2.293 43 Q HA 0.538 4.878 4.340 0.000 0.000 0.261 43 Q C -1.152 174.625 176.000 -0.372 0.000 0.960 43 Q CA -0.581 54.801 55.803 -0.700 0.000 0.882 43 Q CB 1.526 29.748 28.738 -0.860 0.000 1.275 43 Q HN 0.719 nan 8.270 nan 0.000 0.445 44 N N 3.030 121.530 118.700 -0.333 0.000 2.617 44 N HA 0.346 5.086 4.740 0.000 0.000 0.263 44 N C -0.017 175.446 175.510 -0.079 0.000 1.074 44 N CA 0.660 53.636 53.050 -0.123 0.000 0.841 44 N CB 1.532 40.004 38.487 -0.026 0.000 1.221 44 N HN 0.958 nan 8.380 nan 0.000 0.529 45 G N 2.352 111.120 108.800 -0.053 0.000 2.602 45 G HA2 -0.426 3.534 3.960 0.000 0.000 0.310 45 G HA3 -0.426 3.534 3.960 0.000 0.000 0.310 45 G C 0.821 175.756 174.900 0.058 0.000 1.183 45 G CA 0.701 45.817 45.100 0.027 0.000 0.979 45 G HN 0.521 nan 8.290 nan 0.000 0.545 46 K N 0.535 121.003 120.400 0.114 0.000 2.361 46 K HA 0.172 4.492 4.320 0.000 0.000 0.196 46 K C 0.997 177.738 176.600 0.234 0.000 1.039 46 K CA 0.542 56.945 56.287 0.194 0.000 1.001 46 K CB 0.182 32.777 32.500 0.158 0.000 0.795 46 K HN 0.634 nan 8.250 nan 0.000 0.495 47 H N -0.185 118.885 119.070 -0.000 0.000 2.646 47 H HA 0.228 4.784 4.556 0.000 0.000 0.325 47 H C -1.024 174.128 175.328 -0.293 0.000 1.075 47 H CA -0.189 55.814 56.048 -0.074 0.000 1.421 47 H CB 0.206 29.916 29.762 -0.088 0.000 1.461 47 H HN -0.215 nan 8.280 nan 0.000 0.525 48 F N 3.589 122.794 119.950 -1.241 0.000 2.563 48 F HA 0.446 4.973 4.527 0.000 0.000 0.316 48 F C -0.292 174.810 175.800 -1.164 0.000 1.076 48 F CA -0.919 56.323 58.000 -1.263 0.000 0.921 48 F CB 1.891 39.752 39.000 -1.900 0.000 1.209 48 F HN 0.353 nan 8.300 nan 0.000 0.462 49 K N 4.480 124.593 120.400 -0.479 0.000 2.656 49 K HA 0.324 4.644 4.320 0.000 0.000 0.253 49 K C -1.899 174.785 176.600 0.139 0.000 1.002 49 K CA -0.259 55.944 56.287 -0.139 0.000 0.880 49 K CB 1.267 33.721 32.500 -0.077 0.000 1.232 49 K HN 0.675 nan 8.250 nan 0.000 0.456 50 F N 0.529 120.498 119.950 0.031 0.000 2.547 50 F HA 0.580 5.107 4.527 0.000 0.000 0.316 50 F C -0.464 175.391 175.800 0.091 0.000 1.121 50 F CA -1.133 56.921 58.000 0.090 0.000 0.911 50 F CB 1.871 40.961 39.000 0.149 0.000 1.179 50 F HN 0.098 nan 8.300 nan 0.000 0.443 51 T N 4.685 119.313 114.554 0.123 0.000 2.749 51 T HA 0.520 4.870 4.350 0.000 0.000 0.287 51 T C -0.316 174.335 174.700 -0.082 0.000 0.970 51 T CA -0.489 61.603 62.100 -0.013 0.000 0.980 51 T CB 1.534 70.427 68.868 0.041 0.000 0.924 51 T HN 0.542 nan 8.240 nan 0.000 0.456 52 I N 3.979 124.427 120.570 -0.203 0.000 2.382 52 I HA 0.201 4.371 4.170 0.000 0.000 0.285 52 I C 0.819 176.901 176.117 -0.058 0.000 1.007 52 I CA -0.710 60.500 61.300 -0.151 0.000 1.142 52 I CB 1.718 39.537 38.000 -0.302 0.000 1.289 52 I HN 0.748 nan 8.210 nan 0.000 0.453 53 T N 3.810 118.365 114.554 0.002 0.000 2.775 53 T HA 0.522 4.872 4.350 0.000 0.000 0.287 53 T C 0.097 174.840 174.700 0.071 0.000 0.909 53 T CA -0.565 61.555 62.100 0.033 0.000 1.081 53 T CB 0.478 69.369 68.868 0.038 0.000 0.891 53 T HN 0.597 nan 8.240 nan 0.000 0.544 54 A N 4.046 126.925 122.820 0.098 0.000 2.260 54 A HA 0.793 5.113 4.320 0.000 0.000 0.314 54 A C 1.363 179.093 177.584 0.242 0.000 1.257 54 A CA -0.046 52.108 52.037 0.195 0.000 0.871 54 A CB 0.013 19.129 19.000 0.194 0.000 1.166 54 A HN 1.880 nan 8.150 nan 0.000 0.522 55 G N 1.919 110.920 108.800 0.336 0.000 2.665 55 G HA2 -0.340 3.620 3.960 0.000 0.000 0.326 55 G HA3 -0.340 3.620 3.960 0.000 0.000 0.326 55 G C 1.390 176.374 174.900 0.141 0.000 1.231 55 G CA 1.136 46.417 45.100 0.302 0.000 0.992 55 G HN 1.812 nan 8.290 nan 0.000 0.549 56 S N 0.882 116.671 115.700 0.148 0.000 2.582 56 S HA 0.445 4.915 4.470 0.000 0.000 0.234 56 S C 0.514 175.158 174.600 0.073 0.000 0.961 56 S CA 0.868 59.119 58.200 0.086 0.000 0.953 56 S CB -0.252 62.995 63.200 0.079 0.000 0.800 56 S HN 0.554 nan 8.310 nan 0.000 0.471 57 K N -0.106 120.345 120.400 0.085 0.000 2.385 57 K HA 0.447 4.767 4.320 0.000 0.000 0.248 57 K C 0.874 177.501 176.600 0.045 0.000 0.955 57 K CA -0.495 55.828 56.287 0.060 0.000 0.816 57 K CB 1.885 34.422 32.500 0.061 0.000 1.250 57 K HN -0.035 nan 8.250 nan 0.000 0.434 58 V N -0.438 119.492 119.914 0.027 0.000 2.326 58 V HA 0.302 4.422 4.120 0.000 0.000 0.237 58 V C 0.635 176.721 176.094 -0.013 0.000 1.044 58 V CA 0.315 62.622 62.300 0.011 0.000 1.035 58 V CB -0.660 31.171 31.823 0.013 0.000 0.675 58 V HN 0.830 nan 8.190 nan 0.000 0.470 59 I N 1.323 121.886 120.570 -0.011 0.000 8.444 59 I HA -0.193 3.977 4.170 0.000 0.000 0.126 59 I C -0.363 175.711 176.117 -0.071 0.000 1.836 59 I CA 1.144 62.423 61.300 -0.035 0.000 2.074 59 I CB -0.444 37.525 38.000 -0.052 0.000 3.795 59 I HN 0.879 nan 8.210 nan 0.000 0.181 60 Q N 6.954 126.745 119.800 -0.015 0.000 2.321 60 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 60 Q C -1.259 174.817 176.000 0.127 0.000 1.032 60 Q CA -0.883 54.937 55.803 0.028 0.000 0.784 60 Q CB 1.981 30.752 28.738 0.055 0.000 1.264 60 Q HN 0.620 nan 8.270 nan 0.000 0.448 61 N N 2.233 121.118 118.700 0.308 0.000 2.571 61 N HA 0.503 5.243 4.740 0.000 0.000 0.273 61 N C -1.288 174.474 175.510 0.420 0.000 1.340 61 N CA -0.568 52.732 53.050 0.417 0.000 0.789 61 N CB 2.005 40.820 38.487 0.547 0.000 1.514 61 N HN 0.617 nan 8.380 nan 0.000 0.499 62 E N -0.287 120.072 120.200 0.265 0.000 2.410 62 E HA 0.720 5.071 4.350 0.000 0.000 0.269 62 E C -1.282 175.442 176.600 0.207 0.000 0.937 62 E CA -0.754 55.705 56.400 0.099 0.000 0.793 62 E CB 2.614 32.403 29.700 0.149 0.000 1.314 62 E HN 0.499 nan 8.360 nan 0.000 0.447 63 F N -2.533 117.374 119.950 -0.071 0.000 2.919 63 F HA 0.394 4.921 4.527 0.000 0.000 0.330 63 F C -1.824 173.984 175.800 0.013 0.000 1.136 63 F CA -0.839 57.134 58.000 -0.046 0.000 0.901 63 F CB 0.695 39.599 39.000 -0.159 0.000 1.321 63 F HN 0.242 nan 8.300 nan 0.000 0.449 64 T N 1.943 116.744 114.554 0.412 0.000 2.863 64 T HA 0.655 5.005 4.350 0.000 0.000 0.285 64 T C -0.759 174.127 174.700 0.311 0.000 1.009 64 T CA -0.773 61.509 62.100 0.303 0.000 0.989 64 T CB 2.022 71.013 68.868 0.206 0.000 1.004 64 T HN 0.669 nan 8.240 nan 0.000 0.455 65 V N 2.210 122.260 119.914 0.226 0.000 2.637 65 V HA 0.470 4.590 4.120 0.000 0.000 0.296 65 V C 1.630 177.744 176.094 0.033 0.000 1.046 65 V CA 0.751 63.106 62.300 0.092 0.000 1.066 65 V CB 0.293 32.143 31.823 0.046 0.000 0.968 65 V HN 1.274 nan 8.190 nan 0.000 0.483 66 G N 3.248 112.031 108.800 -0.028 0.000 2.212 66 G HA2 -0.223 3.737 3.960 0.000 0.000 0.266 66 G HA3 -0.223 3.737 3.960 0.000 0.000 0.266 66 G C 0.048 174.945 174.900 -0.005 0.000 0.978 66 G CA 0.310 45.393 45.100 -0.028 0.000 0.632 66 G HN 0.719 nan 8.290 nan 0.000 0.537 67 E N 0.605 120.816 120.200 0.017 0.000 2.176 67 E HA 0.429 4.779 4.350 0.000 0.000 0.267 67 E C -0.211 176.395 176.600 0.011 0.000 0.893 67 E CA -0.877 55.538 56.400 0.026 0.000 0.761 67 E CB 1.598 31.334 29.700 0.060 0.000 1.133 67 E HN 0.277 nan 8.360 nan 0.000 0.409 68 E N 1.600 121.799 120.200 -0.001 0.000 2.608 68 E HA -0.075 4.275 4.350 0.000 0.000 0.259 68 E C -1.327 175.275 176.600 0.003 0.000 0.951 68 E CA 0.596 56.990 56.400 -0.011 0.000 0.945 68 E CB 0.255 29.953 29.700 -0.004 0.000 0.916 68 E HN 0.423 nan 8.360 nan 0.000 0.477 69 C N 3.421 122.712 119.300 -0.015 0.000 3.241 69 C HA 0.421 4.882 4.460 0.000 0.000 0.312 69 C C -0.703 174.279 174.990 -0.013 0.000 1.350 69 C CA -0.776 58.249 59.018 0.012 0.000 1.415 69 C CB 1.895 29.667 27.740 0.054 0.000 1.770 69 C HN 0.834 nan 8.230 nan 0.000 0.466 70 E N 1.221 121.427 120.200 0.010 0.000 2.134 70 E HA 0.641 4.991 4.350 0.000 0.000 0.278 70 E C -1.421 175.173 176.600 -0.010 0.000 0.959 70 E CA -0.141 56.252 56.400 -0.012 0.000 0.783 70 E CB 0.753 30.454 29.700 0.002 0.000 1.095 70 E HN 0.425 nan 8.360 nan 0.000 0.399 71 L N 3.310 124.490 121.223 -0.071 0.000 2.346 71 L HA 0.405 4.745 4.340 0.000 0.000 0.276 71 L C 0.009 176.817 176.870 -0.103 0.000 1.006 71 L CA -0.726 54.069 54.840 -0.075 0.000 0.817 71 L CB 1.872 43.830 42.059 -0.167 0.000 1.272 71 L HN 0.520 nan 8.230 nan 0.000 0.421 72 E N 2.353 122.528 120.200 -0.042 0.000 2.152 72 E HA 0.182 4.532 4.350 0.000 0.000 0.285 72 E C -0.184 176.378 176.600 -0.063 0.000 1.043 72 E CA -0.412 55.962 56.400 -0.043 0.000 0.839 72 E CB 1.168 30.866 29.700 -0.005 0.000 1.069 72 E HN 0.673 nan 8.360 nan 0.000 0.399 73 T N 1.295 115.803 114.554 -0.077 0.000 2.667 73 T HA 0.078 4.428 4.350 0.000 0.000 0.305 73 T C 0.870 175.580 174.700 0.016 0.000 1.022 73 T CA -0.337 61.736 62.100 -0.045 0.000 0.995 73 T CB 0.539 69.390 68.868 -0.028 0.000 1.026 73 T HN 0.544 nan 8.240 nan 0.000 0.527 74 M N 1.785 121.428 119.600 0.071 0.000 3.029 74 M HA 0.211 4.691 4.480 0.000 0.000 0.267 74 M C 0.530 176.852 176.300 0.037 0.000 1.270 74 M CA -0.147 55.202 55.300 0.082 0.000 1.101 74 M CB -0.416 32.288 32.600 0.173 0.000 1.266 74 M HN 1.009 nan 8.290 nan 0.000 0.503 75 T N -5.839 108.724 114.554 0.015 0.000 3.502 75 T HA 0.337 4.687 4.350 0.000 0.000 0.310 75 T C 1.116 175.812 174.700 -0.007 0.000 0.902 75 T CA 0.210 62.306 62.100 -0.007 0.000 0.964 75 T CB 0.326 69.183 68.868 -0.017 0.000 1.200 75 T HN 0.436 nan 8.240 nan 0.000 0.599 76 G N 2.214 111.013 108.800 -0.002 0.000 2.435 76 G HA2 -0.359 3.601 3.960 0.000 0.000 0.245 76 G HA3 -0.359 3.601 3.960 0.000 0.000 0.245 76 G C 0.045 174.938 174.900 -0.010 0.000 1.073 76 G CA 0.520 45.618 45.100 -0.004 0.000 0.638 76 G HN 1.063 nan 8.290 nan 0.000 0.521 77 E N 1.743 121.934 120.200 -0.014 0.000 2.417 77 E HA 0.384 4.734 4.350 0.000 0.000 0.261 77 E C 0.298 176.875 176.600 -0.038 0.000 1.000 77 E CA -0.075 56.312 56.400 -0.021 0.000 0.919 77 E CB 0.250 29.940 29.700 -0.016 0.000 0.955 77 E HN 0.396 nan 8.360 nan 0.000 0.455 78 K N 3.509 123.888 120.400 -0.036 0.000 2.234 78 K HA 0.318 4.638 4.320 0.000 0.000 0.282 78 K C -0.849 175.713 176.600 -0.063 0.000 1.039 78 K CA -0.593 55.664 56.287 -0.050 0.000 0.928 78 K CB 1.785 34.269 32.500 -0.028 0.000 1.039 78 K HN 0.412 nan 8.250 nan 0.000 0.470 79 V N 2.463 122.312 119.914 -0.108 0.000 2.876 79 V HA 0.422 4.543 4.120 0.000 0.000 0.312 79 V C -1.382 174.643 176.094 -0.115 0.000 1.085 79 V CA -0.871 61.365 62.300 -0.105 0.000 0.945 79 V CB 1.882 33.625 31.823 -0.134 0.000 1.017 79 V HN 0.660 nan 8.190 nan 0.000 0.428 80 K N 3.007 123.369 120.400 -0.064 0.000 2.138 80 K HA 0.751 5.071 4.320 0.000 0.000 0.263 80 K C -0.541 176.033 176.600 -0.043 0.000 0.965 80 K CA -0.342 55.913 56.287 -0.054 0.000 0.868 80 K CB 1.861 34.346 32.500 -0.026 0.000 1.083 80 K HN 0.946 nan 8.250 nan 0.000 0.443 81 T N -0.098 114.421 114.554 -0.059 0.000 2.658 81 T HA 0.345 4.695 4.350 0.000 0.000 0.305 81 T C -1.870 172.782 174.700 -0.080 0.000 1.551 81 T CA -0.602 61.477 62.100 -0.035 0.000 0.985 81 T CB 1.289 70.176 68.868 0.031 0.000 1.731 81 T HN 0.153 nan 8.240 nan 0.000 0.486 82 V N 2.368 122.232 119.914 -0.084 0.000 2.444 82 V HA 0.556 4.676 4.120 0.000 0.000 0.294 82 V C -0.158 175.819 176.094 -0.195 0.000 1.022 82 V CA -0.737 61.487 62.300 -0.125 0.000 0.850 82 V CB 1.543 33.319 31.823 -0.078 0.000 0.992 82 V HN 0.745 nan 8.190 nan 0.000 0.426 83 V N 5.289 125.004 119.914 -0.332 0.000 2.461 83 V HA 0.383 4.503 4.120 0.000 0.000 0.275 83 V C 0.123 176.053 176.094 -0.274 0.000 1.047 83 V CA -0.371 61.666 62.300 -0.438 0.000 0.955 83 V CB 1.185 32.420 31.823 -0.980 0.000 0.988 83 V HN 0.807 nan 8.190 nan 0.000 0.471 84 Q N 2.655 122.319 119.800 -0.226 0.000 2.306 84 Q HA 0.641 4.982 4.340 0.000 0.000 0.269 84 Q C -0.963 174.920 176.000 -0.195 0.000 1.053 84 Q CA -0.921 54.771 55.803 -0.185 0.000 0.879 84 Q CB 2.861 31.509 28.738 -0.150 0.000 1.344 84 Q HN 0.625 nan 8.270 nan 0.000 0.464 85 L N 0.244 121.348 121.223 -0.197 0.000 2.341 85 L HA 0.442 4.782 4.340 0.000 0.000 0.278 85 L C -0.876 175.913 176.870 -0.135 0.000 1.005 85 L CA -0.025 54.716 54.840 -0.165 0.000 0.818 85 L CB 1.721 43.684 42.059 -0.159 0.000 1.259 85 L HN 0.553 nan 8.230 nan 0.000 0.418 86 E N 3.677 123.842 120.200 -0.059 0.000 2.165 86 E HA 0.587 4.937 4.350 0.000 0.000 0.266 86 E C 0.338 176.962 176.600 0.039 0.000 0.889 86 E CA 0.182 56.571 56.400 -0.018 0.000 0.756 86 E CB 1.198 30.887 29.700 -0.020 0.000 1.131 86 E HN 0.993 nan 8.360 nan 0.000 0.411 87 G N 4.427 113.268 108.800 0.067 0.000 2.536 87 G HA2 -0.338 3.622 3.960 0.000 0.000 0.280 87 G HA3 -0.338 3.622 3.960 0.000 0.000 0.280 87 G C 0.279 175.260 174.900 0.135 0.000 1.152 87 G CA 0.554 45.713 45.100 0.099 0.000 0.970 87 G HN 0.737 nan 8.290 nan 0.000 0.549 88 D N -0.081 120.402 120.400 0.137 0.000 2.539 88 D HA 0.210 4.851 4.640 0.000 0.000 0.232 88 D C 0.893 177.321 176.300 0.214 0.000 1.256 88 D CA 0.908 55.010 54.000 0.170 0.000 0.810 88 D CB -0.369 40.508 40.800 0.129 0.000 1.090 88 D HN 0.789 nan 8.370 nan 0.000 0.519 89 N N -0.193 118.639 118.700 0.219 0.000 2.110 89 N HA 0.110 4.850 4.740 0.000 0.000 0.230 89 N C -0.545 175.189 175.510 0.374 0.000 1.353 89 N CA -0.280 52.955 53.050 0.307 0.000 0.807 89 N CB 0.378 38.916 38.487 0.086 0.000 1.244 89 N HN -0.082 nan 8.380 nan 0.000 0.504 90 K N 0.888 121.423 120.400 0.226 0.000 2.345 90 K HA 0.492 4.812 4.320 0.000 0.000 0.255 90 K C -1.120 175.476 176.600 -0.007 0.000 0.934 90 K CA -0.539 55.813 56.287 0.109 0.000 0.801 90 K CB 2.330 34.855 32.500 0.042 0.000 1.137 90 K HN 0.017 nan 8.250 nan 0.000 0.424 91 L N 3.651 124.817 121.223 -0.096 0.000 2.316 91 L HA 0.436 4.776 4.340 0.000 0.000 0.280 91 L C -0.850 175.915 176.870 -0.175 0.000 1.006 91 L CA -1.071 53.632 54.840 -0.228 0.000 0.836 91 L CB 1.640 43.451 42.059 -0.413 0.000 1.221 91 L HN 0.264 nan 8.230 nan 0.000 0.418 92 V N 2.436 122.249 119.914 -0.168 0.000 2.357 92 V HA 0.519 4.639 4.120 0.000 0.000 0.284 92 V C 0.051 176.055 176.094 -0.150 0.000 1.018 92 V CA -0.243 61.975 62.300 -0.138 0.000 0.841 92 V CB 1.950 33.711 31.823 -0.104 0.000 0.991 92 V HN 0.777 nan 8.190 nan 0.000 0.437 93 T N 3.396 117.876 114.554 -0.124 0.000 2.909 93 T HA 0.661 5.011 4.350 0.000 0.000 0.299 93 T C -0.646 174.005 174.700 -0.082 0.000 1.073 93 T CA -0.211 61.841 62.100 -0.078 0.000 0.999 93 T CB 1.880 70.726 68.868 -0.036 0.000 1.098 93 T HN 0.635 nan 8.240 nan 0.000 0.477 94 T N 4.393 118.911 114.554 -0.059 0.000 2.861 94 T HA 0.794 5.144 4.350 0.000 0.000 0.287 94 T C -1.415 173.256 174.700 -0.050 0.000 1.003 94 T CA -0.505 61.482 62.100 -0.187 0.000 0.977 94 T CB 0.652 69.443 68.868 -0.128 0.000 0.996 94 T HN 0.606 nan 8.240 nan 0.000 0.448 95 F N -0.648 119.288 119.950 -0.022 0.000 2.654 95 F HA 0.611 5.138 4.527 0.000 0.000 0.314 95 F C -0.197 175.602 175.800 -0.001 0.000 1.116 95 F CA -1.663 56.327 58.000 -0.017 0.000 1.017 95 F CB 0.992 39.979 39.000 -0.021 0.000 1.285 95 F HN 0.483 nan 8.300 nan 0.000 0.448 96 K N 2.864 123.358 120.400 0.155 0.000 3.451 96 K HA -0.309 4.011 4.320 0.000 0.000 0.273 96 K C -0.086 176.512 176.600 -0.003 0.000 0.944 96 K CA 1.183 57.526 56.287 0.093 0.000 0.734 96 K CB -1.533 31.075 32.500 0.181 0.000 1.437 96 K HN 0.975 nan 8.250 nan 0.000 0.454 97 N N -1.532 117.142 118.700 -0.044 0.000 2.708 97 N HA -0.240 4.501 4.740 0.000 0.000 0.249 97 N C -0.572 174.875 175.510 -0.105 0.000 1.097 97 N CA 0.954 53.965 53.050 -0.065 0.000 0.710 97 N CB -0.655 37.809 38.487 -0.037 0.000 1.032 97 N HN 0.366 nan 8.380 nan 0.000 0.551 98 I N 0.703 121.135 120.570 -0.231 0.000 2.382 98 I HA 0.172 4.342 4.170 0.000 0.000 0.285 98 I C -0.201 175.662 176.117 -0.423 0.000 1.007 98 I CA -0.434 60.674 61.300 -0.320 0.000 1.142 98 I CB 1.234 38.934 38.000 -0.499 0.000 1.289 98 I HN 0.011 nan 8.210 nan 0.000 0.453 99 K N 5.221 125.485 120.400 -0.227 0.000 2.266 99 K HA 0.398 4.718 4.320 0.000 0.000 0.274 99 K C -0.350 176.137 176.600 -0.188 0.000 1.090 99 K CA -0.223 55.937 56.287 -0.212 0.000 0.925 99 K CB 0.736 33.162 32.500 -0.124 0.000 1.225 99 K HN 0.566 nan 8.250 nan 0.000 0.458 100 S N 3.034 118.603 115.700 -0.218 0.000 2.508 100 S HA 0.419 4.889 4.470 0.000 0.000 0.284 100 S C -0.679 173.860 174.600 -0.103 0.000 1.192 100 S CA -0.609 57.511 58.200 -0.134 0.000 1.070 100 S CB 1.085 64.255 63.200 -0.049 0.000 1.004 100 S HN 0.292 nan 8.310 nan 0.000 0.493 101 V N 5.012 124.870 119.914 -0.093 0.000 2.445 101 V HA 0.322 4.443 4.120 0.000 0.000 0.283 101 V C -0.258 175.802 176.094 -0.057 0.000 1.014 101 V CA -0.661 61.595 62.300 -0.073 0.000 0.852 101 V CB 1.490 33.274 31.823 -0.065 0.000 1.021 101 V HN 0.985 nan 8.190 nan 0.000 0.435 102 T N 4.833 119.365 114.554 -0.037 0.000 2.727 102 T HA 0.389 4.739 4.350 0.000 0.000 0.298 102 T C -0.074 174.668 174.700 0.071 0.000 0.942 102 T CA 0.088 62.191 62.100 0.005 0.000 0.997 102 T CB 1.036 69.919 68.868 0.024 0.000 0.917 102 T HN 0.787 nan 8.240 nan 0.000 0.487 103 E N 3.198 123.436 120.200 0.064 0.000 2.281 103 E HA 0.793 5.144 4.350 0.000 0.000 0.257 103 E C -1.333 175.322 176.600 0.091 0.000 0.971 103 E CA -1.015 55.446 56.400 0.102 0.000 0.839 103 E CB 1.380 31.101 29.700 0.034 0.000 1.238 103 E HN 0.475 nan 8.360 nan 0.000 0.412 104 L N 1.930 123.174 121.223 0.035 0.000 2.588 104 L HA 0.486 4.826 4.340 0.000 0.000 0.263 104 L C -2.117 174.701 176.870 -0.087 0.000 0.935 104 L CA -0.464 54.322 54.840 -0.090 0.000 0.891 104 L CB 1.594 43.456 42.059 -0.328 0.000 1.318 104 L HN 0.561 nan 8.230 nan 0.000 0.409 105 N N 4.003 122.664 118.700 -0.065 0.000 2.461 105 N HA 0.494 5.234 4.740 0.000 0.000 0.284 105 N C 0.250 175.738 175.510 -0.037 0.000 1.049 105 N CA 0.264 53.288 53.050 -0.044 0.000 0.889 105 N CB 2.279 40.753 38.487 -0.022 0.000 1.365 105 N HN 1.000 nan 8.380 nan 0.000 0.499 106 G N 2.888 111.664 108.800 -0.040 0.000 2.675 106 G HA2 -0.333 3.627 3.960 0.000 0.000 0.312 106 G HA3 -0.333 3.627 3.960 0.000 0.000 0.312 106 G C 0.200 175.094 174.900 -0.010 0.000 1.186 106 G CA 0.471 45.557 45.100 -0.023 0.000 0.965 106 G HN 0.586 nan 8.290 nan 0.000 0.548 107 D N 0.751 121.160 120.400 0.015 0.000 2.433 107 D HA 0.281 4.921 4.640 0.000 0.000 0.211 107 D C 0.522 176.878 176.300 0.094 0.000 1.114 107 D CA 0.119 54.153 54.000 0.058 0.000 0.837 107 D CB 0.696 41.521 40.800 0.042 0.000 0.984 107 D HN 0.436 nan 8.370 nan 0.000 0.505 108 I N 1.270 121.864 120.570 0.039 0.000 2.355 108 I HA 0.268 4.438 4.170 0.000 0.000 0.288 108 I C -0.826 175.269 176.117 -0.037 0.000 0.999 108 I CA -0.533 60.781 61.300 0.023 0.000 1.163 108 I CB 1.322 39.328 38.000 0.011 0.000 1.316 108 I HN -0.325 nan 8.210 nan 0.000 0.454 109 I N 6.808 127.323 120.570 -0.092 0.000 2.396 109 I HA 0.283 4.453 4.170 0.000 0.000 0.292 109 I C -0.069 175.985 176.117 -0.104 0.000 0.999 109 I CA -0.030 61.167 61.300 -0.172 0.000 1.310 109 I CB 1.849 39.586 38.000 -0.437 0.000 1.404 109 I HN 0.590 nan 8.210 nan 0.000 0.496 110 T N 5.223 119.731 114.554 -0.077 0.000 2.876 110 T HA 0.313 4.663 4.350 0.000 0.000 0.289 110 T C -0.472 174.175 174.700 -0.088 0.000 1.014 110 T CA -0.642 61.411 62.100 -0.078 0.000 0.986 110 T CB 1.360 70.193 68.868 -0.058 0.000 1.021 110 T HN 0.383 nan 8.240 nan 0.000 0.458 111 N N 1.535 120.152 118.700 -0.139 0.000 2.573 111 N HA 0.318 5.058 4.740 0.000 0.000 0.262 111 N C -1.217 174.137 175.510 -0.259 0.000 1.029 111 N CA -0.301 52.646 53.050 -0.172 0.000 0.882 111 N CB 1.340 39.710 38.487 -0.194 0.000 1.204 111 N HN 0.418 nan 8.380 nan 0.000 0.519 112 T N 3.933 118.371 114.554 -0.193 0.000 2.811 112 T HA 0.373 4.723 4.350 0.000 0.000 0.309 112 T C 0.304 174.882 174.700 -0.205 0.000 1.005 112 T CA -0.227 61.751 62.100 -0.203 0.000 0.955 112 T CB -0.064 68.733 68.868 -0.119 0.000 0.970 112 T HN 0.292 nan 8.240 nan 0.000 0.496 113 M N 3.662 123.083 119.600 -0.298 0.000 2.066 113 M HA 0.316 4.797 4.480 0.000 0.000 0.340 113 M C 0.545 176.768 176.300 -0.129 0.000 1.053 113 M CA -0.686 54.466 55.300 -0.248 0.000 0.983 113 M CB 1.340 33.697 32.600 -0.405 0.000 1.520 113 M HN 0.484 nan 8.290 nan 0.000 0.428 114 T N 2.228 116.763 114.554 -0.031 0.000 2.925 114 T HA 0.750 5.100 4.350 0.000 0.000 0.285 114 T C -1.090 173.689 174.700 0.131 0.000 1.021 114 T CA -0.760 61.374 62.100 0.057 0.000 1.042 114 T CB 1.524 70.398 68.868 0.010 0.000 1.037 114 T HN 0.564 nan 8.240 nan 0.000 0.481 115 L N 3.687 125.010 121.223 0.167 0.000 2.617 115 L HA 0.616 4.956 4.340 0.000 0.000 0.259 115 L C 0.547 177.453 176.870 0.060 0.000 0.995 115 L CA 1.289 56.203 54.840 0.122 0.000 0.899 115 L CB 0.671 42.839 42.059 0.181 0.000 1.181 115 L HN 1.361 nan 8.230 nan 0.000 0.437 116 G N 3.726 112.541 108.800 0.024 0.000 2.574 116 G HA2 -0.336 3.624 3.960 0.000 0.000 0.286 116 G HA3 -0.336 3.624 3.960 0.000 0.000 0.286 116 G C 0.283 175.197 174.900 0.023 0.000 1.212 116 G CA 0.405 45.512 45.100 0.012 0.000 0.979 116 G HN 0.571 nan 8.290 nan 0.000 0.557 117 D N 1.085 121.497 120.400 0.021 0.000 2.395 117 D HA 0.259 4.899 4.640 0.000 0.000 0.250 117 D C 0.457 176.786 176.300 0.048 0.000 1.203 117 D CA 0.344 54.360 54.000 0.027 0.000 0.872 117 D CB -0.089 40.722 40.800 0.019 0.000 0.941 117 D HN 0.234 nan 8.370 nan 0.000 0.504 118 I N 1.455 122.068 120.570 0.073 0.000 2.405 118 I HA 0.108 4.278 4.170 0.000 0.000 0.280 118 I C -0.289 175.913 176.117 0.142 0.000 1.027 118 I CA -0.818 60.555 61.300 0.122 0.000 1.161 118 I CB 1.454 39.559 38.000 0.176 0.000 1.300 118 I HN -0.343 nan 8.210 nan 0.000 0.463 119 V N 7.862 127.841 119.914 0.107 0.000 2.284 119 V HA 0.184 4.304 4.120 0.000 0.000 0.260 119 V C 0.104 176.274 176.094 0.127 0.000 1.084 119 V CA -0.494 61.852 62.300 0.077 0.000 0.894 119 V CB 0.341 32.185 31.823 0.036 0.000 1.119 119 V HN 0.476 nan 8.190 nan 0.000 0.484 120 F N 6.040 125.933 119.950 -0.094 0.000 2.423 120 F HA 0.434 4.961 4.527 0.000 0.000 0.356 120 F C 0.466 176.169 175.800 -0.163 0.000 1.170 120 F CA -0.566 57.338 58.000 -0.160 0.000 1.163 120 F CB 0.168 38.895 39.000 -0.453 0.000 1.318 120 F HN 0.379 nan 8.300 nan 0.000 0.569 121 K N 7.334 127.621 120.400 -0.188 0.000 2.235 121 K HA 0.488 4.808 4.320 0.000 0.000 0.266 121 K C -0.928 175.485 176.600 -0.311 0.000 0.980 121 K CA -0.728 55.378 56.287 -0.302 0.000 0.849 121 K CB 1.041 33.469 32.500 -0.119 0.000 1.098 121 K HN 0.717 nan 8.250 nan 0.000 0.445 122 R N 4.266 124.535 120.500 -0.386 0.000 2.589 122 R HA 0.532 4.872 4.340 0.000 0.000 0.293 122 R C -0.499 175.722 176.300 -0.132 0.000 0.963 122 R CA -0.762 55.197 56.100 -0.235 0.000 0.905 122 R CB 1.404 31.534 30.300 -0.282 0.000 1.144 122 R HN 0.544 nan 8.270 nan 0.000 0.459 123 I N 1.210 121.741 120.570 -0.065 0.000 2.498 123 I HA 0.362 4.532 4.170 0.000 0.000 0.290 123 I C -0.500 175.611 176.117 -0.011 0.000 1.032 123 I CA -0.552 60.723 61.300 -0.040 0.000 1.073 123 I CB 2.254 40.240 38.000 -0.023 0.000 1.251 123 I HN 0.571 nan 8.210 nan 0.000 0.426 124 S N 4.825 120.524 115.700 -0.002 0.000 2.627 124 S HA 0.567 5.037 4.470 0.000 0.000 0.283 124 S C -0.947 173.717 174.600 0.106 0.000 1.127 124 S CA -0.917 57.317 58.200 0.057 0.000 0.863 124 S CB 2.977 66.228 63.200 0.085 0.000 1.121 124 S HN 0.542 nan 8.310 nan 0.000 0.479 125 K N 1.022 121.516 120.400 0.157 0.000 2.371 125 K HA 0.429 4.749 4.320 0.000 0.000 0.251 125 K C -0.545 176.176 176.600 0.203 0.000 0.934 125 K CA -0.741 55.648 56.287 0.169 0.000 0.798 125 K CB 1.851 34.400 32.500 0.081 0.000 1.204 125 K HN 0.634 nan 8.250 nan 0.000 0.427 126 R N 3.627 124.233 120.500 0.176 0.000 2.738 126 R HA 0.275 4.615 4.340 0.000 0.000 0.268 126 R C 0.090 176.342 176.300 -0.079 0.000 1.062 126 R CA 0.045 56.096 56.100 -0.083 0.000 1.158 126 R CB 0.335 30.572 30.300 -0.106 0.000 1.046 126 R HN 0.693 nan 8.270 nan 0.000 0.493 127 I N 0.000 120.482 120.570 -0.146 0.000 2.984 127 I HA 0.000 4.170 4.170 0.000 0.000 0.288 127 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 127 I CB 0.000 37.964 38.000 -0.059 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494