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 2peg_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGXXXXXN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.774 176.094 -0.533 0.000 1.182 1 V CA 0.000 61.977 62.300 -0.538 0.000 1.235 1 V CB 0.000 31.200 31.823 -1.039 0.000 1.184 2 E N 2.137 122.069 120.200 -0.446 0.000 2.101 2 E HA 0.432 4.784 4.350 0.005 0.000 0.260 2 E C -1.161 175.300 176.600 -0.233 0.000 0.897 2 E CA -0.151 56.104 56.400 -0.242 0.000 0.744 2 E CB 0.782 30.416 29.700 -0.111 0.000 1.140 2 E HN 0.472 nan 8.360 nan 0.000 0.419 3 W N 2.562 123.880 121.300 0.030 0.000 2.210 3 W HA 0.140 4.802 4.660 0.003 0.000 0.330 3 W C 1.070 177.604 176.519 0.026 0.000 1.334 3 W CA -0.535 56.830 57.345 0.033 0.000 1.227 3 W CB 0.461 29.945 29.460 0.040 0.000 1.178 3 W HN 0.297 nan 8.180 nan 0.000 0.560 4 T N -1.206 113.518 114.554 0.284 0.000 2.849 4 T HA 0.095 4.448 4.350 0.005 0.000 0.284 4 T C 0.735 175.533 174.700 0.162 0.000 1.004 4 T CA -0.617 61.584 62.100 0.168 0.000 1.021 4 T CB 1.251 70.191 68.868 0.120 0.000 1.013 4 T HN 0.388 nan 8.240 nan 0.000 0.527 5 D N 0.114 120.576 120.400 0.104 0.000 2.144 5 D HA -0.078 4.564 4.640 0.005 0.000 0.199 5 D C 1.899 178.238 176.300 0.065 0.000 0.984 5 D CA 1.211 55.256 54.000 0.074 0.000 0.834 5 D CB -0.141 40.690 40.800 0.052 0.000 0.955 5 D HN 0.754 nan 8.370 nan 0.000 0.465 6 K N 0.759 121.201 120.400 0.070 0.000 2.097 6 K HA -0.142 4.181 4.320 0.005 0.000 0.206 6 K C 1.811 178.455 176.600 0.074 0.000 1.049 6 K CA 1.116 57.439 56.287 0.060 0.000 0.933 6 K CB 0.141 32.674 32.500 0.055 0.000 0.717 6 K HN 0.091 nan 8.250 nan 0.000 0.442 7 E N 0.015 120.288 120.200 0.122 0.000 2.077 7 E HA -0.171 4.182 4.350 0.005 0.000 0.193 7 E C 2.138 178.759 176.600 0.036 0.000 0.989 7 E CA 1.136 57.627 56.400 0.153 0.000 0.800 7 E CB 0.040 29.957 29.700 0.362 0.000 0.746 7 E HN 0.269 nan 8.360 nan 0.000 0.452 8 R N 0.319 120.822 120.500 0.004 0.000 2.081 8 R HA -0.100 4.242 4.340 0.005 0.000 0.235 8 R C 2.606 178.865 176.300 -0.069 0.000 1.131 8 R CA 1.334 57.367 56.100 -0.112 0.000 0.960 8 R CB -0.376 29.880 30.300 -0.073 0.000 0.856 8 R HN 0.018 nan 8.270 nan 0.000 0.436 9 S N 0.644 116.338 115.700 -0.011 0.000 2.368 9 S HA -0.058 4.415 4.470 0.005 0.000 0.224 9 S C 1.936 176.547 174.600 0.020 0.000 1.029 9 S CA 0.871 59.074 58.200 0.005 0.000 0.988 9 S CB -0.080 63.131 63.200 0.018 0.000 0.838 9 S HN 0.188 nan 8.310 nan 0.000 0.462 10 I N 1.066 121.653 120.570 0.028 0.000 2.179 10 I HA -0.182 3.991 4.170 0.005 0.000 0.242 10 I C 2.119 178.281 176.117 0.074 0.000 1.088 10 I CA 1.353 62.682 61.300 0.048 0.000 1.357 10 I CB -0.355 37.680 38.000 0.059 0.000 1.051 10 I HN 0.322 nan 8.210 nan 0.000 0.409 11 I N -0.245 120.349 120.570 0.041 0.000 2.226 11 I HA -0.297 3.876 4.170 0.005 0.000 0.245 11 I C 2.766 178.947 176.117 0.107 0.000 1.100 11 I CA 1.306 62.641 61.300 0.059 0.000 1.374 11 I CB -0.347 37.516 38.000 -0.229 0.000 1.057 11 I HN 0.200 nan 8.210 nan 0.000 0.413 12 S N 0.512 116.215 115.700 0.005 0.000 2.356 12 S HA -0.265 4.207 4.470 0.005 0.000 0.223 12 S C 1.879 176.549 174.600 0.117 0.000 1.032 12 S CA 2.077 60.294 58.200 0.029 0.000 1.005 12 S CB -0.301 62.888 63.200 -0.018 0.000 0.867 12 S HN 0.467 nan 8.310 nan 0.000 0.449 13 D N 0.852 121.321 120.400 0.115 0.000 2.097 13 D HA -0.074 4.569 4.640 0.005 0.000 0.195 13 D C 1.901 178.335 176.300 0.224 0.000 0.989 13 D CA 1.461 55.567 54.000 0.176 0.000 0.827 13 D CB -0.482 40.388 40.800 0.116 0.000 0.966 13 D HN 0.525 nan 8.370 nan 0.000 0.456 14 I N -0.537 120.116 120.570 0.140 0.000 2.118 14 I HA -0.296 3.876 4.170 0.005 0.000 0.241 14 I C 2.142 178.251 176.117 -0.014 0.000 1.070 14 I CA 0.993 62.312 61.300 0.030 0.000 1.327 14 I CB -0.351 37.629 38.000 -0.033 0.000 1.034 14 I HN -0.001 nan 8.210 nan 0.000 0.405 15 F N 0.599 120.603 119.950 0.089 0.000 2.234 15 F HA -0.178 4.350 4.527 0.002 0.000 0.299 15 F C 2.680 178.540 175.800 0.100 0.000 1.087 15 F CA 1.308 59.387 58.000 0.131 0.000 1.340 15 F CB -0.401 38.648 39.000 0.081 0.000 1.031 15 F HN -0.025 nan 8.300 nan 0.000 0.500 16 S N -1.865 113.929 115.700 0.156 0.000 2.453 16 S HA -0.143 4.330 4.470 0.005 0.000 0.231 16 S C 1.089 175.568 174.600 -0.201 0.000 1.005 16 S CA 0.864 59.039 58.200 -0.042 0.000 0.949 16 S CB -0.424 62.707 63.200 -0.116 0.000 0.774 16 S HN 0.470 nan 8.310 nan 0.000 0.510 17 H N -0.477 118.591 119.070 -0.004 0.000 2.586 17 H HA 0.420 4.979 4.556 0.004 0.000 0.273 17 H C 0.220 175.519 175.328 -0.048 0.000 0.997 17 H CA -0.167 55.862 56.048 -0.033 0.000 1.177 17 H CB 0.174 29.914 29.762 -0.035 0.000 1.471 17 H HN 0.245 nan 8.280 nan 0.000 0.538 18 M N 1.424 121.052 119.600 0.047 0.000 2.216 18 M HA 0.068 4.551 4.480 0.005 0.000 0.356 18 M C -0.663 175.673 176.300 0.060 0.000 1.205 18 M CA -0.587 54.734 55.300 0.034 0.000 1.122 18 M CB 0.742 33.350 32.600 0.012 0.000 1.571 18 M HN 0.020 nan 8.290 nan 0.000 0.464 19 D N 3.454 123.880 120.400 0.043 0.000 2.428 19 D HA 0.089 4.732 4.640 0.005 0.000 0.221 19 D C 0.269 176.651 176.300 0.137 0.000 1.123 19 D CA 0.179 54.197 54.000 0.029 0.000 0.869 19 D CB 0.213 41.013 40.800 0.001 0.000 1.032 19 D HN 0.632 nan 8.370 nan 0.000 0.506 20 Y N 1.527 121.782 120.300 -0.075 0.000 2.256 20 Y HA -0.193 4.361 4.550 0.007 0.000 0.288 20 Y C 1.468 177.340 175.900 -0.046 0.000 1.155 20 Y CA 0.255 58.298 58.100 -0.095 0.000 1.203 20 Y CB 0.325 38.662 38.460 -0.204 0.000 0.980 20 Y HN 0.364 nan 8.280 nan 0.000 0.530 21 D N -0.233 120.252 120.400 0.141 0.000 2.264 21 D HA -0.128 4.515 4.640 0.005 0.000 0.208 21 D C 1.410 177.737 176.300 0.045 0.000 0.966 21 D CA 1.255 55.308 54.000 0.088 0.000 0.864 21 D CB -0.196 40.645 40.800 0.067 0.000 0.933 21 D HN 0.464 nan 8.370 nan 0.000 0.499 22 D N -0.889 119.530 120.400 0.032 0.000 2.369 22 D HA -0.017 4.626 4.640 0.005 0.000 0.231 22 D C 1.922 178.212 176.300 -0.016 0.000 0.967 22 D CA 0.167 54.168 54.000 0.001 0.000 0.905 22 D CB 0.288 41.082 40.800 -0.009 0.000 1.044 22 D HN -0.139 nan 8.370 nan 0.000 0.487 23 I N 1.170 121.731 120.570 -0.016 0.000 2.315 23 I HA -0.003 4.170 4.170 0.005 0.000 0.248 23 I C 2.478 178.562 176.117 -0.055 0.000 1.117 23 I CA 1.341 62.610 61.300 -0.052 0.000 1.404 23 I CB -1.530 36.423 38.000 -0.077 0.000 1.071 23 I HN 0.191 nan 8.210 nan 0.000 0.419 24 G N 2.249 111.025 108.800 -0.040 0.000 2.480 24 G HA2 -0.193 3.769 3.960 0.005 0.000 0.216 24 G HA3 -0.193 3.769 3.960 0.005 0.000 0.216 24 G C -0.479 174.391 174.900 -0.050 0.000 1.200 24 G CA 0.678 45.746 45.100 -0.054 0.000 0.782 24 G HN 0.297 nan 8.290 nan 0.000 0.554 25 P HA 0.015 nan 4.420 nan 0.000 0.217 25 P C 1.785 179.051 177.300 -0.056 0.000 1.150 25 P CA 1.258 64.331 63.100 -0.045 0.000 0.832 25 P CB 0.030 31.715 31.700 -0.025 0.000 0.787 26 K N -0.477 119.892 120.400 -0.052 0.000 2.026 26 K HA -0.083 4.239 4.320 0.005 0.000 0.208 26 K C 2.145 178.708 176.600 -0.062 0.000 1.048 26 K CA 1.541 57.793 56.287 -0.059 0.000 0.929 26 K CB -0.668 31.795 32.500 -0.062 0.000 0.713 26 K HN 0.014 nan 8.250 nan 0.000 0.439 27 A N 1.142 123.927 122.820 -0.058 0.000 1.902 27 A HA -0.160 4.162 4.320 0.005 0.000 0.217 27 A C 2.078 179.637 177.584 -0.041 0.000 1.181 27 A CA 1.227 53.238 52.037 -0.043 0.000 0.623 27 A CB -0.514 18.468 19.000 -0.029 0.000 0.818 27 A HN 0.229 nan 8.150 nan 0.000 0.443 28 L N 0.706 121.893 121.223 -0.059 0.000 2.056 28 L HA -0.109 4.234 4.340 0.005 0.000 0.207 28 L C 2.808 179.611 176.870 -0.112 0.000 1.078 28 L CA 2.642 57.430 54.840 -0.087 0.000 0.749 28 L CB -0.558 41.420 42.059 -0.136 0.000 0.901 28 L HN 0.502 nan 8.230 nan 0.000 0.433 29 S N -0.864 114.774 115.700 -0.104 0.000 2.402 29 S HA -0.255 4.218 4.470 0.005 0.000 0.229 29 S C 2.194 176.742 174.600 -0.086 0.000 1.021 29 S CA 1.107 59.250 58.200 -0.096 0.000 0.974 29 S CB -0.679 62.475 63.200 -0.078 0.000 0.800 29 S HN 0.536 nan 8.310 nan 0.000 0.484 30 R N 0.367 120.820 120.500 -0.079 0.000 2.081 30 R HA -0.074 4.269 4.340 0.005 0.000 0.235 30 R C 2.687 178.929 176.300 -0.097 0.000 1.131 30 R CA 1.505 57.553 56.100 -0.087 0.000 0.960 30 R CB -1.059 29.197 30.300 -0.074 0.000 0.856 30 R HN 0.549 nan 8.270 nan 0.000 0.436 31 C N 0.525 119.795 119.300 -0.050 0.000 2.413 31 C HA -0.056 4.407 4.460 0.005 0.000 0.276 31 C C 2.398 177.351 174.990 -0.062 0.000 1.248 31 C CA 0.593 59.615 59.018 0.007 0.000 1.742 31 C CB -1.000 26.765 27.740 0.040 0.000 2.017 31 C HN 0.557 nan 8.230 nan 0.000 0.481 32 L N 0.483 121.658 121.223 -0.080 0.000 2.201 32 L HA 0.034 4.376 4.340 0.005 0.000 0.212 32 L C 2.135 178.930 176.870 -0.126 0.000 1.105 32 L CA 1.673 56.462 54.840 -0.084 0.000 0.775 32 L CB -0.582 41.448 42.059 -0.049 0.000 0.913 32 L HN 0.372 nan 8.230 nan 0.000 0.440 33 I N -2.398 118.086 120.570 -0.143 0.000 2.585 33 I HA -0.121 4.051 4.170 0.005 0.000 0.254 33 I C 2.054 178.027 176.117 -0.239 0.000 1.129 33 I CA 0.279 61.489 61.300 -0.151 0.000 1.455 33 I CB 0.034 37.962 38.000 -0.119 0.000 1.111 33 I HN -0.074 nan 8.210 nan 0.000 0.433 34 V N -0.398 119.303 119.914 -0.355 0.000 2.591 34 V HA -0.155 3.968 4.120 0.005 0.000 0.249 34 V C 0.109 175.664 176.094 -0.899 0.000 1.053 34 V CA 1.264 63.196 62.300 -0.615 0.000 1.068 34 V CB -0.507 30.859 31.823 -0.762 0.000 0.689 34 V HN 0.324 nan 8.190 nan 0.000 0.462 35 Y N 0.140 120.122 120.300 -0.530 0.000 2.584 35 Y HA 0.384 4.946 4.550 0.021 0.000 0.358 35 Y C -1.758 173.462 175.900 -1.133 0.000 1.028 35 Y CA -2.985 54.343 58.100 -1.287 0.000 1.148 35 Y CB 0.452 38.247 38.460 -1.109 0.000 1.126 35 Y HN 0.132 nan 8.280 nan 0.000 0.658 36 P HA -0.176 nan 4.420 nan 0.000 0.226 36 P C 0.936 178.204 177.300 -0.054 0.000 1.146 36 P CA 1.331 64.310 63.100 -0.202 0.000 0.773 36 P CB -0.109 31.564 31.700 -0.044 0.000 0.772 37 W N 0.795 122.152 121.300 0.095 0.000 2.611 37 W HA -0.028 4.626 4.660 -0.010 0.000 0.251 37 W C 1.487 178.053 176.519 0.078 0.000 1.265 37 W CA 1.253 58.635 57.345 0.062 0.000 1.295 37 W CB -2.314 27.176 29.460 0.050 0.000 1.129 37 W HN -0.046 nan 8.180 nan 0.000 0.630 38 T N -2.215 112.304 114.554 -0.058 0.000 3.085 38 T HA -0.054 4.299 4.350 0.005 0.000 0.263 38 T C 1.518 176.354 174.700 0.226 0.000 1.127 38 T CA 0.978 63.159 62.100 0.135 0.000 1.103 38 T CB -0.366 68.527 68.868 0.041 0.000 0.921 38 T HN 0.392 nan 8.240 nan 0.000 0.510 39 Q N 1.401 121.275 119.800 0.123 0.000 2.170 39 Q HA -0.147 4.195 4.340 0.005 0.000 0.203 39 Q C 2.553 178.605 176.000 0.088 0.000 0.976 39 Q CA 1.522 57.417 55.803 0.153 0.000 0.858 39 Q CB -0.346 28.439 28.738 0.078 0.000 0.907 39 Q HN 0.760 nan 8.270 nan 0.000 0.433 40 R N 0.138 120.615 120.500 -0.039 0.000 2.154 40 R HA -0.203 4.140 4.340 0.005 0.000 0.248 40 R C 1.346 177.437 176.300 -0.348 0.000 1.155 40 R CA 1.756 57.736 56.100 -0.199 0.000 0.979 40 R CB -0.674 29.458 30.300 -0.280 0.000 0.869 40 R HN 0.429 nan 8.270 nan 0.000 0.452 41 H N -0.723 118.240 119.070 -0.179 0.000 2.529 41 H HA 0.023 4.580 4.556 0.003 0.000 0.277 41 H C 0.611 175.439 175.328 -0.832 0.000 0.999 41 H CA 0.861 56.586 56.048 -0.538 0.000 1.256 41 H CB 0.131 29.410 29.762 -0.805 0.000 1.402 41 H HN 0.300 nan 8.280 nan 0.000 0.566 42 F N 0.288 120.265 119.950 0.045 0.000 2.661 42 F HA 0.102 4.629 4.527 0.001 0.000 0.306 42 F C 1.475 177.283 175.800 0.013 0.000 1.094 42 F CA -0.132 57.883 58.000 0.025 0.000 1.254 42 F CB 0.510 39.526 39.000 0.027 0.000 1.040 42 F HN -0.044 nan 8.300 nan 0.000 0.562 43 S N -0.539 115.197 115.700 0.060 0.000 2.618 43 S HA 0.626 5.099 4.470 0.005 0.000 0.242 43 S C 0.757 175.357 174.600 -0.000 0.000 0.972 43 S CA 0.067 58.291 58.200 0.040 0.000 1.004 43 S CB -0.363 62.849 63.200 0.020 0.000 0.778 43 S HN 0.511 nan 8.310 nan 0.000 0.459 51 A N 0.488 123.297 122.820 -0.018 0.000 1.892 51 A HA -0.224 4.099 4.320 0.005 0.000 0.218 51 A C 1.804 179.373 177.584 -0.025 0.000 1.188 51 A CA 2.413 54.434 52.037 -0.028 0.000 0.631 51 A CB -1.130 17.850 19.000 -0.034 0.000 0.822 51 A HN 0.844 nan 8.150 nan 0.000 0.447 52 E N -0.173 120.015 120.200 -0.019 0.000 2.058 52 E HA -0.185 4.168 4.350 0.005 0.000 0.194 52 E C 2.169 178.762 176.600 -0.013 0.000 0.997 52 E CA 1.340 57.730 56.400 -0.016 0.000 0.801 52 E CB -0.333 29.360 29.700 -0.012 0.000 0.746 52 E HN 0.527 nan 8.360 nan 0.000 0.450 53 A N 1.153 123.968 122.820 -0.008 0.000 1.892 53 A HA -0.209 4.113 4.320 0.005 0.000 0.218 53 A C 2.228 179.810 177.584 -0.003 0.000 1.188 53 A CA 1.765 53.801 52.037 -0.002 0.000 0.631 53 A CB -0.775 18.227 19.000 0.003 0.000 0.822 53 A HN 0.387 nan 8.150 nan 0.000 0.447 54 I N -0.351 120.214 120.570 -0.009 0.000 2.179 54 I HA -0.272 3.901 4.170 0.005 0.000 0.242 54 I C 2.285 178.384 176.117 -0.029 0.000 1.088 54 I CA 1.504 62.794 61.300 -0.016 0.000 1.357 54 I CB -0.366 37.618 38.000 -0.026 0.000 1.051 54 I HN 0.310 nan 8.210 nan 0.000 0.409 55 I N 0.610 121.161 120.570 -0.031 0.000 2.335 55 I HA -0.221 3.951 4.170 0.005 0.000 0.251 55 I C 2.257 178.359 176.117 -0.025 0.000 1.129 55 I CA 1.624 62.904 61.300 -0.035 0.000 1.402 55 I CB -0.629 37.351 38.000 -0.034 0.000 1.069 55 I HN 0.293 nan 8.210 nan 0.000 0.424 56 G N -0.169 108.621 108.800 -0.016 0.000 3.088 56 G HA2 -0.065 3.898 3.960 0.005 0.000 0.217 56 G HA3 -0.065 3.898 3.960 0.005 0.000 0.217 56 G C 0.563 175.463 174.900 -0.001 0.000 1.159 56 G CA -0.284 44.812 45.100 -0.008 0.000 0.760 56 G HN 0.218 nan 8.290 nan 0.000 0.550 57 N N 1.576 120.275 118.700 -0.001 0.000 2.434 57 N HA 0.166 4.909 4.740 0.005 0.000 0.268 57 N C 1.558 177.078 175.510 0.016 0.000 1.256 57 N CA 0.446 53.503 53.050 0.013 0.000 0.914 57 N CB 1.394 39.892 38.487 0.018 0.000 1.088 57 N HN 0.040 nan 8.380 nan 0.000 0.478 58 A N 4.909 127.746 122.820 0.028 0.000 1.972 58 A HA -0.172 4.150 4.320 0.005 0.000 0.219 58 A C 1.872 179.490 177.584 0.056 0.000 1.169 58 A CA 1.064 53.122 52.037 0.036 0.000 0.635 58 A CB -0.173 18.849 19.000 0.038 0.000 0.810 58 A HN 0.776 nan 8.150 nan 0.000 0.446 59 N N 0.125 118.870 118.700 0.076 0.000 2.142 59 N HA -0.101 4.642 4.740 0.005 0.000 0.186 59 N C 1.751 177.332 175.510 0.119 0.000 1.023 59 N CA 1.538 54.666 53.050 0.129 0.000 0.852 59 N CB -0.480 38.107 38.487 0.167 0.000 0.998 59 N HN 0.269 nan 8.380 nan 0.000 0.424 60 V N 1.939 121.865 119.914 0.022 0.000 2.343 60 V HA -0.201 3.922 4.120 0.005 0.000 0.247 60 V C 2.487 178.523 176.094 -0.097 0.000 1.051 60 V CA 1.829 64.029 62.300 -0.167 0.000 1.036 60 V CB -0.919 30.801 31.823 -0.172 0.000 0.654 60 V HN 0.280 nan 8.190 nan 0.000 0.451 61 A N -0.088 122.716 122.820 -0.027 0.000 1.902 61 A HA -0.138 4.185 4.320 0.005 0.000 0.217 61 A C 2.436 180.038 177.584 0.029 0.000 1.181 61 A CA 2.155 54.188 52.037 -0.006 0.000 0.623 61 A CB -0.818 18.187 19.000 0.009 0.000 0.818 61 A HN 0.576 nan 8.150 nan 0.000 0.443 62 A N -1.147 121.713 122.820 0.066 0.000 1.883 62 A HA -0.252 4.071 4.320 0.005 0.000 0.217 62 A C 2.185 179.842 177.584 0.121 0.000 1.186 62 A CA 1.839 53.935 52.037 0.099 0.000 0.624 62 A CB -0.991 18.080 19.000 0.119 0.000 0.822 62 A HN 0.775 nan 8.150 nan 0.000 0.444 63 H N -0.294 118.824 119.070 0.080 0.000 2.389 63 H HA -0.072 4.486 4.556 0.003 0.000 0.299 63 H C 2.215 177.583 175.328 0.067 0.000 1.081 63 H CA 1.584 57.708 56.048 0.126 0.000 1.345 63 H CB -0.402 29.516 29.762 0.260 0.000 1.393 63 H HN 0.406 nan 8.280 nan 0.000 0.520 64 G N 1.137 109.877 108.800 -0.099 0.000 2.442 64 G HA2 -0.198 3.765 3.960 0.005 0.000 0.219 64 G HA3 -0.198 3.765 3.960 0.005 0.000 0.219 64 G C 1.930 176.772 174.900 -0.096 0.000 1.141 64 G CA 0.875 45.902 45.100 -0.123 0.000 0.763 64 G HN 0.424 nan 8.290 nan 0.000 0.554 65 I N 0.045 120.606 120.570 -0.015 0.000 2.353 65 I HA -0.085 4.088 4.170 0.005 0.000 0.248 65 I C 2.766 178.960 176.117 0.129 0.000 1.119 65 I CA 0.940 62.287 61.300 0.079 0.000 1.417 65 I CB -0.127 37.965 38.000 0.154 0.000 1.078 65 I HN 0.092 nan 8.210 nan 0.000 0.421 66 K N 0.468 120.906 120.400 0.063 0.000 2.057 66 K HA -0.142 4.180 4.320 0.005 0.000 0.207 66 K C 2.105 178.710 176.600 0.008 0.000 1.049 66 K CA 1.249 57.582 56.287 0.078 0.000 0.931 66 K CB -0.233 32.286 32.500 0.032 0.000 0.714 66 K HN 0.130 nan 8.250 nan 0.000 0.440 67 V N 1.483 121.294 119.914 -0.171 0.000 2.287 67 V HA -0.264 3.858 4.120 0.005 0.000 0.248 67 V C 2.168 178.230 176.094 -0.053 0.000 1.053 67 V CA 1.578 63.805 62.300 -0.121 0.000 1.027 67 V CB -0.374 31.348 31.823 -0.169 0.000 0.646 67 V HN 0.208 nan 8.190 nan 0.000 0.447 68 L N -0.791 120.347 121.223 -0.142 0.000 2.056 68 L HA -0.131 4.212 4.340 0.005 0.000 0.207 68 L C 2.438 179.106 176.870 -0.336 0.000 1.078 68 L CA 1.821 56.450 54.840 -0.351 0.000 0.749 68 L CB -1.278 40.343 42.059 -0.730 0.000 0.901 68 L HN 0.406 nan 8.230 nan 0.000 0.433 69 H N -1.031 118.038 119.070 -0.001 0.000 2.423 69 H HA -0.010 4.549 4.556 0.005 0.000 0.297 69 H C 2.086 177.491 175.328 0.128 0.000 1.075 69 H CA 1.240 57.395 56.048 0.177 0.000 1.342 69 H CB -0.248 29.632 29.762 0.197 0.000 1.395 69 H HN 0.379 nan 8.280 nan 0.000 0.530 70 G N 0.694 109.619 108.800 0.207 0.000 2.432 70 G HA2 -0.169 3.794 3.960 0.005 0.000 0.219 70 G HA3 -0.169 3.794 3.960 0.005 0.000 0.219 70 G C 1.861 176.924 174.900 0.273 0.000 1.135 70 G CA 0.294 45.526 45.100 0.219 0.000 0.767 70 G HN 0.280 nan 8.290 nan 0.000 0.550 71 L N 0.057 121.393 121.223 0.189 0.000 2.217 71 L HA 0.020 4.363 4.340 0.005 0.000 0.211 71 L C 2.358 179.276 176.870 0.079 0.000 1.107 71 L CA 0.639 55.605 54.840 0.210 0.000 0.783 71 L CB -0.238 41.985 42.059 0.272 0.000 0.919 71 L HN 0.069 nan 8.230 nan 0.000 0.442 72 D N 0.739 121.159 120.400 0.034 0.000 2.144 72 D HA -0.193 4.450 4.640 0.005 0.000 0.199 72 D C 2.262 178.551 176.300 -0.019 0.000 0.984 72 D CA 1.032 55.011 54.000 -0.035 0.000 0.834 72 D CB 0.112 41.024 40.800 0.186 0.000 0.955 72 D HN 0.334 nan 8.370 nan 0.000 0.465 73 R N -0.449 120.075 120.500 0.040 0.000 2.189 73 R HA 0.036 4.378 4.340 0.005 0.000 0.223 73 R C 2.178 178.463 176.300 -0.026 0.000 1.092 73 R CA 1.425 57.509 56.100 -0.026 0.000 0.989 73 R CB -0.677 29.568 30.300 -0.091 0.000 0.876 73 R HN 0.089 nan 8.270 nan 0.000 0.457 74 G N 1.094 109.970 108.800 0.128 0.000 2.394 74 G HA2 -0.132 3.831 3.960 0.005 0.000 0.215 74 G HA3 -0.132 3.831 3.960 0.005 0.000 0.215 74 G C 1.448 176.442 174.900 0.156 0.000 1.165 74 G CA 0.570 45.843 45.100 0.289 0.000 0.784 74 G HN 0.155 nan 8.290 nan 0.000 0.535 75 V N 0.758 120.599 119.914 -0.121 0.000 2.407 75 V HA -0.119 4.004 4.120 0.005 0.000 0.248 75 V C 2.828 178.771 176.094 -0.251 0.000 1.055 75 V CA 1.643 63.664 62.300 -0.464 0.000 1.049 75 V CB -0.255 31.119 31.823 -0.749 0.000 0.662 75 V HN 0.192 nan 8.190 nan 0.000 0.455 76 K N 0.199 120.514 120.400 -0.143 0.000 2.097 76 K HA -0.082 4.240 4.320 0.005 0.000 0.206 76 K C 0.952 177.509 176.600 -0.071 0.000 1.049 76 K CA 0.927 57.159 56.287 -0.092 0.000 0.933 76 K CB -0.230 32.235 32.500 -0.057 0.000 0.717 76 K HN 0.440 nan 8.250 nan 0.000 0.442 77 N N 0.242 118.912 118.700 -0.050 0.000 2.762 77 N HA 0.163 4.906 4.740 0.005 0.000 0.252 77 N C 0.220 175.742 175.510 0.019 0.000 1.269 77 N CA 0.012 53.050 53.050 -0.020 0.000 0.799 77 N CB 0.387 38.868 38.487 -0.008 0.000 1.173 77 N HN -0.097 nan 8.380 nan 0.000 0.516 78 M N -0.281 119.301 119.600 -0.030 0.000 2.446 78 M HA -0.029 4.454 4.480 0.005 0.000 0.263 78 M C 0.083 176.526 176.300 0.239 0.000 1.066 78 M CA 1.109 56.400 55.300 -0.015 0.000 1.087 78 M CB 0.268 32.590 32.600 -0.463 0.000 1.406 78 M HN 0.273 nan 8.290 nan 0.000 0.459 79 D N -0.681 119.830 120.400 0.185 0.000 2.340 79 D HA 0.042 4.685 4.640 0.005 0.000 0.217 79 D C 0.259 176.650 176.300 0.153 0.000 1.081 79 D CA 0.431 54.567 54.000 0.227 0.000 0.842 79 D CB -0.028 40.878 40.800 0.177 0.000 0.934 79 D HN 0.248 nan 8.370 nan 0.000 0.511 80 N N 0.527 119.299 118.700 0.121 0.000 2.517 80 N HA 0.173 4.916 4.740 0.005 0.000 0.285 80 N C 0.996 176.552 175.510 0.077 0.000 1.528 80 N CA -0.063 53.035 53.050 0.080 0.000 0.892 80 N CB 0.177 38.687 38.487 0.039 0.000 1.356 80 N HN -0.065 nan 8.380 nan 0.000 0.495 81 I N -0.146 120.507 120.570 0.138 0.000 2.202 81 I HA -0.175 3.998 4.170 0.005 0.000 0.242 81 I C 2.266 178.497 176.117 0.190 0.000 1.091 81 I CA 1.243 62.653 61.300 0.184 0.000 1.368 81 I CB -0.195 37.930 38.000 0.210 0.000 1.058 81 I HN 0.286 nan 8.210 nan 0.000 0.410 82 A N 0.805 123.704 122.820 0.131 0.000 1.908 82 A HA -0.183 4.139 4.320 0.005 0.000 0.218 82 A C 2.528 180.166 177.584 0.090 0.000 1.181 82 A CA 1.964 54.072 52.037 0.119 0.000 0.627 82 A CB -0.826 18.253 19.000 0.132 0.000 0.818 82 A HN 0.446 nan 8.150 nan 0.000 0.445 83 A N -1.217 121.637 122.820 0.056 0.000 1.930 83 A HA -0.061 4.262 4.320 0.005 0.000 0.217 83 A C 2.276 179.839 177.584 -0.035 0.000 1.175 83 A CA 2.183 54.229 52.037 0.015 0.000 0.627 83 A CB -1.240 17.765 19.000 0.009 0.000 0.815 83 A HN 0.416 nan 8.150 nan 0.000 0.443 84 T N -1.262 113.238 114.554 -0.091 0.000 2.759 84 T HA -0.156 4.197 4.350 0.005 0.000 0.269 84 T C 1.214 175.651 174.700 -0.438 0.000 1.042 84 T CA 1.735 63.663 62.100 -0.287 0.000 1.140 84 T CB -0.402 68.218 68.868 -0.414 0.000 0.864 84 T HN 0.633 nan 8.240 nan 0.000 0.455 85 Y N 0.261 120.535 120.300 -0.043 0.000 2.468 85 Y HA 0.498 5.054 4.550 0.010 0.000 0.268 85 Y C 2.166 178.030 175.900 -0.060 0.000 1.177 85 Y CA -0.351 57.707 58.100 -0.069 0.000 1.265 85 Y CB -0.253 38.127 38.460 -0.132 0.000 1.103 85 Y HN 0.159 nan 8.280 nan 0.000 0.522 86 A N 0.426 123.275 122.820 0.049 0.000 1.865 86 A HA -0.234 4.089 4.320 0.005 0.000 0.217 86 A C 1.835 179.441 177.584 0.036 0.000 1.191 86 A CA 2.387 54.445 52.037 0.036 0.000 0.623 86 A CB -0.537 18.475 19.000 0.020 0.000 0.826 86 A HN 0.303 nan 8.150 nan 0.000 0.444 87 D N -0.213 120.202 120.400 0.026 0.000 2.117 87 D HA -0.088 4.555 4.640 0.005 0.000 0.197 87 D C 1.913 178.258 176.300 0.074 0.000 0.987 87 D CA 0.842 54.864 54.000 0.036 0.000 0.829 87 D CB -0.365 40.447 40.800 0.019 0.000 0.961 87 D HN 0.408 nan 8.370 nan 0.000 0.460 88 L N 0.357 121.644 121.223 0.107 0.000 2.131 88 L HA -0.152 4.191 4.340 0.005 0.000 0.210 88 L C 2.444 179.438 176.870 0.208 0.000 1.092 88 L CA 0.744 55.704 54.840 0.200 0.000 0.759 88 L CB -0.227 41.976 42.059 0.241 0.000 0.903 88 L HN 0.028 nan 8.230 nan 0.000 0.435 89 S N -0.855 114.894 115.700 0.082 0.000 2.356 89 S HA -0.193 4.280 4.470 0.005 0.000 0.223 89 S C 1.957 176.609 174.600 0.085 0.000 1.032 89 S CA 2.059 60.266 58.200 0.013 0.000 1.005 89 S CB -0.130 63.049 63.200 -0.035 0.000 0.867 89 S HN 0.420 nan 8.310 nan 0.000 0.449 90 T N 2.803 117.399 114.554 0.071 0.000 2.746 90 T HA -0.071 4.282 4.350 0.005 0.000 0.267 90 T C 1.690 176.422 174.700 0.055 0.000 1.039 90 T CA 1.423 63.557 62.100 0.057 0.000 1.142 90 T CB -0.544 68.348 68.868 0.040 0.000 0.866 90 T HN 0.341 nan 8.240 nan 0.000 0.444 91 L N 0.826 122.091 121.223 0.070 0.000 1.970 91 L HA -0.144 4.199 4.340 0.005 0.000 0.212 91 L C 2.233 179.087 176.870 -0.027 0.000 1.071 91 L CA 2.047 56.894 54.840 0.011 0.000 0.751 91 L CB -0.821 41.249 42.059 0.019 0.000 0.889 91 L HN 0.281 nan 8.230 nan 0.000 0.432 92 H N -0.870 118.227 119.070 0.044 0.000 2.387 92 H HA -0.103 4.457 4.556 0.007 0.000 0.299 92 H C 2.395 177.747 175.328 0.040 0.000 1.099 92 H CA 1.760 57.853 56.048 0.076 0.000 1.315 92 H CB -0.295 29.629 29.762 0.270 0.000 1.380 92 H HN 0.607 nan 8.280 nan 0.000 0.513 93 S N 0.151 115.946 115.700 0.159 0.000 2.341 93 S HA -0.080 4.393 4.470 0.005 0.000 0.216 93 S C 1.915 176.504 174.600 -0.019 0.000 1.034 93 S CA 0.736 58.998 58.200 0.103 0.000 0.964 93 S CB -0.134 63.137 63.200 0.118 0.000 0.882 93 S HN 0.431 nan 8.310 nan 0.000 0.469 94 E N 1.262 121.444 120.200 -0.030 0.000 2.051 94 E HA -0.094 4.259 4.350 0.005 0.000 0.192 94 E C 1.944 178.399 176.600 -0.241 0.000 0.991 94 E CA 1.078 57.434 56.400 -0.073 0.000 0.799 94 E CB -0.018 29.670 29.700 -0.020 0.000 0.748 94 E HN 0.340 nan 8.360 nan 0.000 0.449 95 K N -0.002 120.254 120.400 -0.240 0.000 2.276 95 K HA 0.125 4.448 4.320 0.005 0.000 0.198 95 K C 2.015 178.389 176.600 -0.377 0.000 1.052 95 K CA 0.425 56.550 56.287 -0.269 0.000 0.984 95 K CB 0.290 32.705 32.500 -0.143 0.000 0.836 95 K HN 0.142 nan 8.250 nan 0.000 0.490 96 L N 0.089 121.110 121.223 -0.337 0.000 2.590 96 L HA 0.154 4.497 4.340 0.005 0.000 0.227 96 L C -0.274 176.520 176.870 -0.127 0.000 1.099 96 L CA -0.043 54.655 54.840 -0.237 0.000 0.872 96 L CB -0.357 41.559 42.059 -0.239 0.000 1.088 96 L HN 0.274 nan 8.230 nan 0.000 0.479 97 H N -0.757 118.347 119.070 0.057 0.000 2.791 97 H HA -0.111 4.446 4.556 0.003 0.000 0.302 97 H C -0.048 175.359 175.328 0.130 0.000 1.198 97 H CA 0.172 56.273 56.048 0.089 0.000 1.145 97 H CB -2.130 27.681 29.762 0.082 0.000 1.385 97 H HN 0.047 nan 8.280 nan 0.000 0.409 98 V N 1.327 121.300 119.914 0.098 0.000 2.508 98 V HA 0.004 4.127 4.120 0.005 0.000 0.281 98 V C 1.287 177.391 176.094 0.017 0.000 1.041 98 V CA -0.249 62.007 62.300 -0.074 0.000 1.016 98 V CB 1.644 33.335 31.823 -0.220 0.000 0.984 98 V HN 0.319 nan 8.190 nan 0.000 0.478 99 D N 7.695 128.109 120.400 0.024 0.000 2.455 99 D HA 0.059 4.701 4.640 0.005 0.000 0.241 99 D C -1.291 174.976 176.300 -0.055 0.000 1.138 99 D CA -1.215 52.801 54.000 0.027 0.000 0.877 99 D CB 1.940 42.771 40.800 0.051 0.000 1.187 99 D HN 0.310 nan 8.370 nan 0.000 0.451 100 P HA -0.142 nan 4.420 nan 0.000 0.222 100 P C 0.807 178.151 177.300 0.073 0.000 1.147 100 P CA 0.828 64.024 63.100 0.161 0.000 0.790 100 P CB 0.338 32.132 31.700 0.157 0.000 0.780 101 D N -0.130 120.268 120.400 -0.003 0.000 2.264 101 D HA -0.134 4.509 4.640 0.005 0.000 0.208 101 D C 1.628 177.875 176.300 -0.088 0.000 0.966 101 D CA 0.798 54.787 54.000 -0.018 0.000 0.864 101 D CB -0.404 40.392 40.800 -0.006 0.000 0.933 101 D HN -0.094 nan 8.370 nan 0.000 0.499 102 N N -0.367 118.212 118.700 -0.201 0.000 2.289 102 N HA -0.143 4.600 4.740 0.005 0.000 0.184 102 N C 1.288 176.575 175.510 -0.371 0.000 1.016 102 N CA 0.645 53.515 53.050 -0.300 0.000 0.872 102 N CB -0.389 37.864 38.487 -0.391 0.000 0.973 102 N HN 0.306 nan 8.380 nan 0.000 0.433 103 F N 1.207 121.118 119.950 -0.065 0.000 2.186 103 F HA -0.066 4.457 4.527 -0.006 0.000 0.299 103 F C 2.283 178.022 175.800 -0.101 0.000 1.090 103 F CA 0.844 58.785 58.000 -0.099 0.000 1.307 103 F CB -0.420 38.496 39.000 -0.140 0.000 1.019 103 F HN -0.043 nan 8.300 nan 0.000 0.489 104 K N 1.182 121.610 120.400 0.046 0.000 2.057 104 K HA -0.066 4.257 4.320 0.005 0.000 0.206 104 K C 1.867 178.431 176.600 -0.061 0.000 1.050 104 K CA 1.363 57.645 56.287 -0.008 0.000 0.935 104 K CB -0.795 31.693 32.500 -0.020 0.000 0.715 104 K HN 0.264 nan 8.250 nan 0.000 0.439 105 L N 0.291 121.413 121.223 -0.168 0.000 2.012 105 L HA -0.176 4.167 4.340 0.005 0.000 0.210 105 L C 2.370 179.197 176.870 -0.073 0.000 1.073 105 L CA 1.067 55.709 54.840 -0.330 0.000 0.748 105 L CB -0.733 40.906 42.059 -0.700 0.000 0.891 105 L HN 0.194 nan 8.230 nan 0.000 0.431 106 L N 0.183 121.381 121.223 -0.043 0.000 2.083 106 L HA -0.185 4.158 4.340 0.005 0.000 0.209 106 L C 2.833 179.735 176.870 0.054 0.000 1.083 106 L CA 2.153 57.012 54.840 0.032 0.000 0.752 106 L CB -0.664 41.418 42.059 0.038 0.000 0.899 106 L HN 0.388 nan 8.230 nan 0.000 0.433 107 S N -1.341 114.383 115.700 0.039 0.000 2.370 107 S HA -0.216 4.256 4.470 0.005 0.000 0.226 107 S C 1.772 176.422 174.600 0.083 0.000 1.033 107 S CA 1.303 59.526 58.200 0.038 0.000 1.011 107 S CB -0.880 62.315 63.200 -0.009 0.000 0.852 107 S HN 0.520 nan 8.310 nan 0.000 0.457 108 D N 0.994 121.445 120.400 0.085 0.000 2.144 108 D HA -0.018 4.625 4.640 0.005 0.000 0.199 108 D C 2.013 178.385 176.300 0.121 0.000 0.984 108 D CA 1.057 55.129 54.000 0.120 0.000 0.834 108 D CB -0.749 40.132 40.800 0.136 0.000 0.955 108 D HN 0.489 nan 8.370 nan 0.000 0.465 109 C N 0.214 119.584 119.300 0.117 0.000 2.457 109 C HA 0.029 4.491 4.460 0.005 0.000 0.278 109 C C 2.802 177.817 174.990 0.042 0.000 1.309 109 C CA -0.192 58.869 59.018 0.073 0.000 1.735 109 C CB -0.821 26.962 27.740 0.072 0.000 1.992 109 C HN 0.338 nan 8.230 nan 0.000 0.493 110 I N 0.832 121.448 120.570 0.077 0.000 2.179 110 I HA -0.210 3.963 4.170 0.005 0.000 0.242 110 I C 2.566 178.754 176.117 0.118 0.000 1.088 110 I CA 1.710 63.069 61.300 0.098 0.000 1.357 110 I CB -0.898 37.206 38.000 0.174 0.000 1.051 110 I HN 0.307 nan 8.210 nan 0.000 0.409 111 T N 1.183 115.874 114.554 0.228 0.000 2.720 111 T HA -0.145 4.207 4.350 0.005 0.000 0.268 111 T C 1.915 176.542 174.700 -0.121 0.000 1.037 111 T CA 1.454 63.677 62.100 0.205 0.000 1.144 111 T CB -0.269 68.805 68.868 0.343 0.000 0.864 111 T HN 0.242 nan 8.240 nan 0.000 0.444 112 I N 0.510 121.047 120.570 -0.055 0.000 2.315 112 I HA -0.117 4.056 4.170 0.005 0.000 0.248 112 I C 2.382 178.385 176.117 -0.190 0.000 1.117 112 I CA 0.765 61.996 61.300 -0.114 0.000 1.404 112 I CB -0.222 37.755 38.000 -0.037 0.000 1.071 112 I HN 0.092 nan 8.210 nan 0.000 0.419 113 V N 0.455 120.272 119.914 -0.161 0.000 2.453 113 V HA -0.238 3.884 4.120 0.005 0.000 0.247 113 V C 2.314 178.244 176.094 -0.273 0.000 1.048 113 V CA 1.322 63.517 62.300 -0.175 0.000 1.049 113 V CB -0.373 31.378 31.823 -0.120 0.000 0.672 113 V HN 0.337 nan 8.190 nan 0.000 0.457 114 L N 1.013 122.010 121.223 -0.377 0.000 2.046 114 L HA -0.087 4.256 4.340 0.005 0.000 0.208 114 L C 2.477 178.909 176.870 -0.730 0.000 1.077 114 L CA 2.365 56.871 54.840 -0.557 0.000 0.747 114 L CB -1.032 40.549 42.059 -0.798 0.000 0.896 114 L HN 0.236 nan 8.230 nan 0.000 0.432 115 A N -0.541 121.705 122.820 -0.956 0.000 1.908 115 A HA -0.163 4.160 4.320 0.005 0.000 0.218 115 A C 2.450 179.786 177.584 -0.414 0.000 1.181 115 A CA 1.987 53.480 52.037 -0.907 0.000 0.627 115 A CB -1.165 17.466 19.000 -0.615 0.000 0.818 115 A HN 0.574 nan 8.150 nan 0.000 0.445 116 A N -0.314 122.317 122.820 -0.315 0.000 1.930 116 A HA -0.145 4.178 4.320 0.005 0.000 0.217 116 A C 2.175 179.645 177.584 -0.190 0.000 1.175 116 A CA 1.921 53.833 52.037 -0.209 0.000 0.627 116 A CB -0.384 18.519 19.000 -0.162 0.000 0.815 116 A HN 0.510 nan 8.150 nan 0.000 0.443 117 K N -0.441 119.831 120.400 -0.214 0.000 2.007 117 K HA -0.014 4.308 4.320 0.005 0.000 0.206 117 K C 1.907 178.414 176.600 -0.154 0.000 1.047 117 K CA 1.649 57.835 56.287 -0.167 0.000 0.937 117 K CB -0.306 32.090 32.500 -0.173 0.000 0.718 117 K HN 0.493 nan 8.250 nan 0.000 0.438 118 M N 0.507 119.992 119.600 -0.190 0.000 2.492 118 M HA 0.005 4.488 4.480 0.005 0.000 0.262 118 M C 1.339 177.586 176.300 -0.089 0.000 1.090 118 M CA 0.824 56.054 55.300 -0.116 0.000 1.110 118 M CB -0.363 32.197 32.600 -0.067 0.000 1.407 118 M HN 0.484 nan 8.290 nan 0.000 0.470 119 G N 0.770 109.480 108.800 -0.149 0.000 2.634 119 G HA2 -0.338 3.625 3.960 0.005 0.000 0.309 119 G HA3 -0.338 3.625 3.960 0.005 0.000 0.309 119 G C 0.381 175.152 174.900 -0.216 0.000 1.265 119 G CA 0.552 45.520 45.100 -0.220 0.000 0.998 119 G HN 0.519 nan 8.290 nan 0.000 0.551 120 H N 1.090 120.175 119.070 0.025 0.000 2.545 120 H HA 0.174 4.733 4.556 0.005 0.000 0.282 120 H C 2.811 178.161 175.328 0.036 0.000 1.020 120 H CA 1.588 57.656 56.048 0.034 0.000 1.243 120 H CB -0.571 29.200 29.762 0.014 0.000 1.377 120 H HN 0.678 nan 8.280 nan 0.000 0.581 121 A N 0.546 123.423 122.820 0.095 0.000 2.119 121 A HA -0.115 4.208 4.320 0.005 0.000 0.217 121 A C 0.981 178.619 177.584 0.090 0.000 1.153 121 A CA -0.007 52.067 52.037 0.060 0.000 0.692 121 A CB -0.752 18.256 19.000 0.012 0.000 0.799 121 A HN 0.199 nan 8.150 nan 0.000 0.458 122 F N 3.080 122.993 119.950 -0.061 0.000 2.659 122 F HA 0.217 4.744 4.527 0.000 0.000 0.360 122 F C 1.286 177.078 175.800 -0.013 0.000 1.218 122 F CA -0.249 57.710 58.000 -0.067 0.000 1.317 122 F CB -0.739 38.199 39.000 -0.105 0.000 1.697 122 F HN 0.180 nan 8.300 nan 0.000 0.637 123 T N -0.398 114.078 114.554 -0.130 0.000 2.701 123 T HA 0.344 4.697 4.350 0.005 0.000 0.303 123 T C 1.593 176.160 174.700 -0.222 0.000 1.030 123 T CA -0.214 61.822 62.100 -0.108 0.000 1.010 123 T CB 1.109 69.940 68.868 -0.063 0.000 1.007 123 T HN 0.416 nan 8.240 nan 0.000 0.532 124 A N -0.016 122.736 122.820 -0.113 0.000 1.908 124 A HA -0.122 4.201 4.320 0.005 0.000 0.218 124 A C 2.329 179.837 177.584 -0.126 0.000 1.181 124 A CA 2.074 54.047 52.037 -0.106 0.000 0.627 124 A CB -1.255 17.722 19.000 -0.038 0.000 0.818 124 A HN 1.049 nan 8.150 nan 0.000 0.445 125 E N -0.911 119.232 120.200 -0.095 0.000 2.110 125 E HA -0.149 4.204 4.350 0.005 0.000 0.193 125 E C 1.896 178.441 176.600 -0.092 0.000 0.988 125 E CA 1.576 57.939 56.400 -0.062 0.000 0.804 125 E CB -0.135 29.545 29.700 -0.034 0.000 0.745 125 E HN 0.571 nan 8.360 nan 0.000 0.458 126 T N 0.625 115.064 114.554 -0.192 0.000 2.737 126 T HA -0.205 4.147 4.350 0.005 0.000 0.265 126 T C 1.801 176.280 174.700 -0.369 0.000 1.038 126 T CA 1.395 63.343 62.100 -0.253 0.000 1.144 126 T CB -0.236 68.423 68.868 -0.349 0.000 0.866 126 T HN 0.293 nan 8.240 nan 0.000 0.434 127 Q N 0.643 120.024 119.800 -0.698 0.000 2.084 127 Q HA -0.108 4.235 4.340 0.005 0.000 0.202 127 Q C 2.545 178.530 176.000 -0.024 0.000 0.978 127 Q CA 1.804 57.279 55.803 -0.546 0.000 0.844 127 Q CB -0.610 27.864 28.738 -0.441 0.000 0.898 127 Q HN 0.554 nan 8.270 nan 0.000 0.426 128 G N 0.372 109.156 108.800 -0.027 0.000 2.446 128 G HA2 -0.275 3.688 3.960 0.005 0.000 0.217 128 G HA3 -0.275 3.688 3.960 0.005 0.000 0.217 128 G C 1.466 176.449 174.900 0.138 0.000 1.168 128 G CA 1.036 46.172 45.100 0.060 0.000 0.771 128 G HN 0.522 nan 8.290 nan 0.000 0.551 129 A N 0.137 123.048 122.820 0.152 0.000 1.898 129 A HA 0.131 4.454 4.320 0.005 0.000 0.216 129 A C 2.200 179.985 177.584 0.335 0.000 1.181 129 A CA 1.451 53.636 52.037 0.247 0.000 0.620 129 A CB -0.532 18.583 19.000 0.192 0.000 0.819 129 A HN 0.389 nan 8.150 nan 0.000 0.442 130 F N 0.540 120.594 119.950 0.173 0.000 2.102 130 F HA -0.218 4.313 4.527 0.006 0.000 0.298 130 F C 2.633 178.617 175.800 0.308 0.000 1.105 130 F CA 2.183 60.345 58.000 0.271 0.000 1.239 130 F CB -0.178 38.991 39.000 0.282 0.000 0.991 130 F HN 0.270 nan 8.300 nan 0.000 0.474 131 Q N 0.108 120.067 119.800 0.264 0.000 2.124 131 Q HA -0.255 4.088 4.340 0.005 0.000 0.202 131 Q C 2.210 178.259 176.000 0.082 0.000 0.977 131 Q CA 1.717 57.594 55.803 0.124 0.000 0.850 131 Q CB -0.260 28.577 28.738 0.165 0.000 0.901 131 Q HN 0.435 nan 8.270 nan 0.000 0.429 132 K N 0.354 120.855 120.400 0.169 0.000 2.057 132 K HA -0.182 4.140 4.320 0.005 0.000 0.207 132 K C 1.881 178.649 176.600 0.280 0.000 1.049 132 K CA 1.069 57.466 56.287 0.183 0.000 0.931 132 K CB -0.168 32.472 32.500 0.234 0.000 0.714 132 K HN 0.109 nan 8.250 nan 0.000 0.440 133 F N 1.785 121.875 119.950 0.233 0.000 2.102 133 F HA -0.139 4.394 4.527 0.010 0.000 0.298 133 F C 1.637 177.411 175.800 -0.044 0.000 1.105 133 F CA 1.350 59.445 58.000 0.159 0.000 1.239 133 F CB -0.228 38.738 39.000 -0.057 0.000 0.991 133 F HN -0.037 nan 8.300 nan 0.000 0.474 134 L N -0.052 120.994 121.223 -0.294 0.000 2.083 134 L HA -0.183 4.160 4.340 0.005 0.000 0.209 134 L C 2.807 179.487 176.870 -0.318 0.000 1.083 134 L CA 1.039 55.630 54.840 -0.415 0.000 0.752 134 L CB -1.285 40.585 42.059 -0.314 0.000 0.899 134 L HN 0.283 nan 8.230 nan 0.000 0.433 135 A N -0.071 122.639 122.820 -0.184 0.000 1.883 135 A HA -0.166 4.157 4.320 0.005 0.000 0.217 135 A C 2.329 179.793 177.584 -0.199 0.000 1.186 135 A CA 1.915 53.864 52.037 -0.146 0.000 0.624 135 A CB -0.831 18.120 19.000 -0.082 0.000 0.822 135 A HN 0.201 nan 8.150 nan 0.000 0.444 136 V N -0.430 119.363 119.914 -0.201 0.000 2.343 136 V HA -0.222 3.901 4.120 0.005 0.000 0.247 136 V C 2.556 178.469 176.094 -0.302 0.000 1.051 136 V CA 1.937 64.117 62.300 -0.201 0.000 1.036 136 V CB -0.746 31.045 31.823 -0.054 0.000 0.654 136 V HN 0.377 nan 8.190 nan 0.000 0.451 137 V N -0.508 119.111 119.914 -0.491 0.000 2.358 137 V HA -0.201 3.922 4.120 0.005 0.000 0.246 137 V C 2.430 178.188 176.094 -0.560 0.000 1.047 137 V CA 1.751 63.652 62.300 -0.666 0.000 1.035 137 V CB -0.334 30.933 31.823 -0.927 0.000 0.658 137 V HN 0.397 nan 8.190 nan 0.000 0.452 138 V N -0.295 119.373 119.914 -0.411 0.000 2.343 138 V HA -0.270 3.852 4.120 0.005 0.000 0.247 138 V C 2.704 178.638 176.094 -0.267 0.000 1.051 138 V CA 2.418 64.542 62.300 -0.294 0.000 1.036 138 V CB -0.573 31.164 31.823 -0.143 0.000 0.654 138 V HN 0.635 nan 8.190 nan 0.000 0.451 139 S N -0.321 115.241 115.700 -0.231 0.000 2.368 139 S HA -0.188 4.284 4.470 0.005 0.000 0.225 139 S C 2.113 176.608 174.600 -0.174 0.000 1.030 139 S CA 1.703 59.792 58.200 -0.186 0.000 0.999 139 S CB -0.296 62.775 63.200 -0.215 0.000 0.844 139 S HN 0.623 nan 8.310 nan 0.000 0.459 140 A N 1.181 123.880 122.820 -0.202 0.000 1.898 140 A HA 0.124 4.447 4.320 0.005 0.000 0.216 140 A C 2.235 179.690 177.584 -0.214 0.000 1.181 140 A CA 1.239 53.199 52.037 -0.129 0.000 0.620 140 A CB -0.701 18.267 19.000 -0.053 0.000 0.819 140 A HN 0.567 nan 8.150 nan 0.000 0.442 141 L N -0.919 120.038 121.223 -0.444 0.000 2.027 141 L HA -0.083 4.260 4.340 0.005 0.000 0.206 141 L C 2.665 179.178 176.870 -0.597 0.000 1.074 141 L CA 1.174 55.584 54.840 -0.717 0.000 0.745 141 L CB -0.601 40.610 42.059 -1.412 0.000 0.898 141 L HN 0.492 nan 8.230 nan 0.000 0.433 142 G N -0.707 107.848 108.800 -0.409 0.000 2.813 142 G HA2 -0.094 3.869 3.960 0.005 0.000 0.209 142 G HA3 -0.094 3.869 3.960 0.005 0.000 0.209 142 G C 0.497 175.352 174.900 -0.075 0.000 1.150 142 G CA -0.114 44.944 45.100 -0.069 0.000 0.785 142 G HN 0.388 nan 8.290 nan 0.000 0.535 143 K N 0.073 120.408 120.400 -0.109 0.000 3.393 143 K HA -0.189 4.134 4.320 0.005 0.000 0.272 143 K C 0.034 176.562 176.600 -0.121 0.000 1.004 143 K CA 0.419 56.666 56.287 -0.066 0.000 0.764 143 K CB -1.840 30.638 32.500 -0.038 0.000 1.373 143 K HN 0.556 nan 8.250 nan 0.000 0.458 144 Q N 0.409 120.152 119.800 -0.095 0.000 2.373 144 Q HA 0.160 4.503 4.340 0.005 0.000 0.255 144 Q C -0.210 175.796 176.000 0.010 0.000 0.980 144 Q CA -0.255 55.465 55.803 -0.138 0.000 0.882 144 Q CB 0.435 29.132 28.738 -0.068 0.000 1.249 144 Q HN 0.296 nan 8.270 nan 0.000 0.438 145 Y N 2.014 122.373 120.300 0.099 0.000 2.402 145 Y HA 0.152 4.709 4.550 0.011 0.000 0.333 145 Y C 0.458 176.442 175.900 0.140 0.000 1.076 145 Y CA -0.175 57.967 58.100 0.070 0.000 1.299 145 Y CB 0.289 38.767 38.460 0.030 0.000 1.197 145 Y HN 0.716 nan 8.280 nan 0.000 0.517 146 H N 0.000 119.162 119.070 0.153 0.000 2.539 146 H HA 0.000 4.558 4.556 0.004 0.000 0.296 146 H CA 0.000 56.091 56.048 0.072 0.000 1.023 146 H CB 0.000 29.780 29.762 0.030 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496