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 2k9f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MALDANDLLP PEKAFVPELA VADDGVNVRF RIADGYYMYQ AKIVGKTNPA DATA SEQUENCE DLLGQPSFSK GEEKEDEFFG RQTVYHHEAQ VAFPYAKAVG EPYKLVLTYQ DATA SEQUENCE GSAEAGVCYP PVDTEFDIFG NGTYHPQT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N -0.572 122.251 122.820 0.006 0.000 2.195 2 A HA 0.216 nan 4.320 nan 0.000 0.210 2 A C 0.323 177.916 177.584 0.015 0.000 1.165 2 A CA 1.339 53.382 52.037 0.009 0.000 0.806 2 A CB 0.568 19.572 19.000 0.005 0.000 0.847 2 A HN 0.103 8.254 8.150 0.001 0.000 0.482 3 L N -2.727 118.505 121.223 0.016 0.000 3.202 3 L HA 0.186 nan 4.340 nan 0.000 0.166 3 L C -1.195 175.694 176.870 0.032 0.000 1.204 3 L CA 0.761 55.615 54.840 0.024 0.000 0.894 3 L CB 0.888 42.958 42.059 0.018 0.000 1.719 3 L HN -0.634 7.554 8.230 0.010 0.048 0.562 4 D N -1.194 119.214 120.400 0.013 0.000 2.772 4 D HA -0.212 nan 4.640 nan 0.000 0.233 4 D C -1.611 174.707 176.300 0.030 0.000 1.143 4 D CA 1.090 55.089 54.000 -0.002 0.000 0.700 4 D CB -0.912 39.891 40.800 0.005 0.000 1.076 4 D HN 0.171 8.541 8.370 0.001 0.000 0.430 5 A N -4.670 118.182 122.820 0.053 0.000 2.602 5 A HA 0.593 nan 4.320 nan 0.000 0.290 5 A C -1.367 176.275 177.584 0.095 0.000 1.114 5 A CA -0.377 51.716 52.037 0.092 0.000 0.683 5 A CB 3.053 22.112 19.000 0.098 0.000 1.281 5 A HN -0.691 7.471 8.150 0.040 0.012 0.416 6 N N -2.029 116.732 118.700 0.102 0.000 6.832 6 N HA -0.383 nan 4.740 nan 0.000 0.417 6 N C -1.278 174.278 175.510 0.077 0.000 0.938 6 N CA 1.196 54.284 53.050 0.065 0.000 1.317 6 N CB -0.296 38.218 38.487 0.045 0.000 0.820 6 N HN 0.599 8.947 8.380 0.114 0.100 0.305 7 D N -1.820 118.592 120.400 0.020 0.000 2.342 7 D HA 0.025 nan 4.640 nan 0.000 0.221 7 D C -0.403 175.935 176.300 0.063 0.000 1.101 7 D CA 1.163 55.171 54.000 0.015 0.000 0.837 7 D CB -0.633 40.133 40.800 -0.056 0.000 0.938 7 D HN 0.392 8.767 8.370 0.009 0.000 0.508 8 L N -0.614 120.644 121.223 0.058 0.000 2.478 8 L HA -0.077 nan 4.340 nan 0.000 0.223 8 L C -0.602 176.286 176.870 0.031 0.000 1.140 8 L CA 1.360 56.223 54.840 0.038 0.000 0.842 8 L CB 0.481 42.556 42.059 0.027 0.000 0.953 8 L HN 0.097 8.276 8.230 0.060 0.087 0.452 9 L N -5.271 115.977 121.223 0.043 0.000 2.341 9 L HA 0.600 nan 4.340 nan 0.000 0.278 9 L C -2.031 174.808 176.870 -0.052 0.000 1.005 9 L CA -3.576 51.252 54.840 -0.020 0.000 0.818 9 L CB 0.495 42.514 42.059 -0.065 0.000 1.259 9 L HN -0.646 7.587 8.230 0.091 0.052 0.418 10 P HA 0.260 nan 4.420 nan 0.000 0.269 10 P C -0.884 176.193 177.300 -0.372 0.000 1.215 10 P CA -1.438 61.581 63.100 -0.135 0.000 0.780 10 P CB -0.663 30.982 31.700 -0.092 0.000 0.898 11 P HA -0.252 nan 4.420 nan 0.000 0.217 11 P C 0.465 177.366 177.300 -0.665 0.000 1.148 11 P CA 2.308 64.856 63.100 -0.920 0.000 0.828 11 P CB -0.282 31.051 31.700 -0.610 0.000 0.783 12 E N -3.829 116.181 120.200 -0.317 0.000 2.209 12 E HA -0.294 nan 4.350 nan 0.000 0.196 12 E C 0.503 176.989 176.600 -0.189 0.000 0.993 12 E CA 2.128 58.423 56.400 -0.175 0.000 0.819 12 E CB -1.426 28.222 29.700 -0.087 0.000 0.745 12 E HN 0.284 8.473 8.360 -0.248 0.022 0.477 13 K N -2.640 117.598 120.400 -0.270 0.000 2.412 13 K HA 0.112 nan 4.320 nan 0.000 0.202 13 K C 0.306 176.708 176.600 -0.330 0.000 1.102 13 K CA -0.877 55.281 56.287 -0.215 0.000 1.027 13 K CB 1.539 33.955 32.500 -0.141 0.000 0.931 13 K HN -0.445 7.472 8.250 -0.328 0.137 0.557 14 A N -0.372 122.067 122.820 -0.635 0.000 2.206 14 A HA -0.069 nan 4.320 nan 0.000 0.211 14 A C -1.077 176.014 177.584 -0.823 0.000 1.158 14 A CA 1.780 53.301 52.037 -0.860 0.000 0.761 14 A CB 0.648 18.774 19.000 -1.456 0.000 0.801 14 A HN -0.230 7.364 8.150 -0.723 0.122 0.473 15 F N -4.412 115.352 119.950 -0.312 0.000 2.493 15 F HA 0.374 nan 4.527 nan 0.000 0.329 15 F C -0.726 174.973 175.800 -0.167 0.000 1.126 15 F CA -2.808 55.033 58.000 -0.265 0.000 0.937 15 F CB 2.426 41.178 39.000 -0.412 0.000 1.146 15 F HN -0.749 7.172 8.300 -0.515 0.070 0.442 16 V N 4.402 124.381 119.914 0.108 0.000 2.257 16 V HA 0.431 nan 4.120 nan 0.000 0.269 16 V C -1.914 174.223 176.094 0.073 0.000 1.040 16 V CA -3.427 58.926 62.300 0.088 0.000 0.813 16 V CB 0.652 32.532 31.823 0.094 0.000 1.065 16 V HN 0.770 8.942 8.190 0.151 0.108 0.457 17 P HA 0.213 nan 4.420 nan 0.000 0.277 17 P C -1.531 175.712 177.300 -0.095 0.000 1.354 17 P CA -1.035 62.039 63.100 -0.044 0.000 0.891 17 P CB -0.755 30.848 31.700 -0.162 0.000 1.058 18 E N 5.325 125.554 120.200 0.049 0.000 2.081 18 E HA 0.150 nan 4.350 nan 0.000 0.281 18 E C -1.417 175.209 176.600 0.043 0.000 0.986 18 E CA -1.120 55.312 56.400 0.055 0.000 0.796 18 E CB 0.769 30.502 29.700 0.055 0.000 1.085 18 E HN 0.001 8.322 8.360 0.103 0.100 0.398 19 L N 4.240 125.482 121.223 0.031 0.000 2.265 19 L HA 0.354 nan 4.340 nan 0.000 0.288 19 L C -0.766 176.139 176.870 0.058 0.000 1.058 19 L CA -0.971 53.896 54.840 0.046 0.000 0.809 19 L CB -0.005 42.077 42.059 0.039 0.000 1.179 19 L HN 0.536 8.786 8.230 0.033 0.000 0.429 20 A N 7.175 130.025 122.820 0.049 0.000 2.328 20 A HA 0.360 nan 4.320 nan 0.000 0.318 20 A C -1.763 175.858 177.584 0.062 0.000 1.347 20 A CA -1.225 50.834 52.037 0.036 0.000 0.842 20 A CB 1.134 20.134 19.000 -0.000 0.000 1.148 20 A HN 0.785 8.963 8.150 0.045 0.000 0.499 21 V N 3.183 123.153 119.914 0.094 0.000 2.385 21 V HA 0.420 nan 4.120 nan 0.000 0.269 21 V C -0.435 175.723 176.094 0.107 0.000 1.043 21 V CA 0.136 62.520 62.300 0.140 0.000 0.906 21 V CB -0.866 31.069 31.823 0.186 0.000 0.995 21 V HN 0.236 8.477 8.190 0.085 0.000 0.467 22 A N 7.547 130.429 122.820 0.103 0.000 2.468 22 A HA 0.453 nan 4.320 nan 0.000 0.277 22 A C -1.272 176.387 177.584 0.125 0.000 1.203 22 A CA -0.957 51.125 52.037 0.075 0.000 0.932 22 A CB 1.823 20.835 19.000 0.019 0.000 1.438 22 A HN 0.096 8.313 8.150 0.111 0.000 0.468 23 D N -2.728 117.728 120.400 0.095 0.000 2.327 23 D HA -0.073 nan 4.640 nan 0.000 0.205 23 D C 0.368 176.752 176.300 0.140 0.000 0.989 23 D CA 1.540 55.617 54.000 0.129 0.000 0.873 23 D CB 0.570 41.420 40.800 0.083 0.000 0.955 23 D HN -0.115 8.289 8.370 0.058 0.000 0.515 24 D N -2.415 118.012 120.400 0.046 0.000 2.216 24 D HA 0.042 nan 4.640 nan 0.000 0.208 24 D C -0.267 175.884 176.300 -0.248 0.000 0.960 24 D CA 0.446 54.426 54.000 -0.034 0.000 0.861 24 D CB 0.805 41.567 40.800 -0.064 0.000 0.985 24 D HN -0.073 8.311 8.370 0.023 0.000 0.493 25 G N -4.292 104.334 108.800 -0.290 0.000 2.489 25 G HA2 0.131 nan 3.960 nan 0.000 0.305 25 G HA3 0.131 nan 3.960 nan 0.000 0.305 25 G C -2.799 171.977 174.900 -0.207 0.000 1.311 25 G CA -0.407 44.296 45.100 -0.661 0.000 0.813 25 G HN -0.844 7.376 8.290 -0.116 0.000 0.480 26 V N -1.224 118.614 119.914 -0.125 0.000 2.398 26 V HA 0.515 nan 4.120 nan 0.000 0.286 26 V C -1.706 174.359 176.094 -0.047 0.000 1.026 26 V CA -1.530 60.826 62.300 0.094 0.000 0.868 26 V CB 1.678 33.699 31.823 0.330 0.000 0.982 26 V HN -0.148 7.900 8.190 -0.237 0.000 0.443 27 N N 7.249 125.907 118.700 -0.070 0.000 2.443 27 N HA 0.531 nan 4.740 nan 0.000 0.269 27 N C -2.617 172.834 175.510 -0.098 0.000 0.985 27 N CA -0.951 51.985 53.050 -0.189 0.000 0.921 27 N CB 2.894 41.284 38.487 -0.162 0.000 1.195 27 N HN 0.438 8.817 8.380 -0.002 0.000 0.492 28 V N 6.103 125.938 119.914 -0.132 0.000 2.350 28 V HA 0.534 nan 4.120 nan 0.000 0.276 28 V C -2.174 173.915 176.094 -0.009 0.000 1.028 28 V CA -1.761 60.576 62.300 0.062 0.000 0.860 28 V CB 1.966 33.966 31.823 0.294 0.000 0.990 28 V HN 0.737 8.718 8.190 -0.349 0.000 0.453 29 R N 10.273 130.770 120.500 -0.004 0.000 2.363 29 R HA 0.396 nan 4.340 nan 0.000 0.297 29 R C -1.836 174.438 176.300 -0.043 0.000 1.208 29 R CA -2.308 53.706 56.100 -0.144 0.000 1.121 29 R CB 1.177 31.400 30.300 -0.129 0.000 1.124 29 R HN 0.678 8.975 8.270 0.044 0.000 0.561 30 F N 2.618 122.558 119.950 -0.016 0.000 2.404 30 F HA 0.401 nan 4.527 nan 0.000 0.358 30 F C -0.994 174.794 175.800 -0.021 0.000 1.120 30 F CA -3.113 54.874 58.000 -0.021 0.000 1.144 30 F CB 0.186 39.171 39.000 -0.025 0.000 1.133 30 F HN -0.347 7.477 8.300 -0.794 0.000 0.495 31 R N 3.249 123.807 120.500 0.096 0.000 2.296 31 R HA 0.064 nan 4.340 nan 0.000 0.323 31 R C -0.667 175.690 176.300 0.095 0.000 1.067 31 R CA -0.460 55.678 56.100 0.063 0.000 0.946 31 R CB -0.104 30.241 30.300 0.075 0.000 0.991 31 R HN 0.716 8.961 8.270 0.116 0.094 0.448 32 I N 4.527 125.121 120.570 0.040 0.000 2.396 32 I HA 0.244 nan 4.170 nan 0.000 0.292 32 I C -0.379 175.598 176.117 -0.234 0.000 0.999 32 I CA -0.511 60.860 61.300 0.118 0.000 1.310 32 I CB 0.801 38.931 38.000 0.216 0.000 1.404 32 I HN -0.469 7.740 8.210 -0.002 0.000 0.496 33 A N 7.425 130.171 122.820 -0.123 0.000 2.483 33 A HA -0.043 nan 4.320 nan 0.000 0.238 33 A C -1.134 176.421 177.584 -0.049 0.000 1.070 33 A CA -0.083 51.858 52.037 -0.159 0.000 0.770 33 A CB 0.653 19.569 19.000 -0.140 0.000 1.008 33 A HN 0.431 8.546 8.150 -0.059 0.000 0.497 34 D N 2.506 122.902 120.400 -0.007 0.000 2.385 34 D HA -0.144 nan 4.640 nan 0.000 0.260 34 D C 0.150 176.570 176.300 0.200 0.000 1.326 34 D CA 1.494 55.610 54.000 0.194 0.000 1.023 34 D CB -0.377 40.598 40.800 0.292 0.000 1.083 34 D HN -0.170 8.199 8.370 -0.001 0.000 0.517 35 G N 2.908 111.850 108.800 0.236 0.000 3.246 35 G HA2 -0.181 nan 3.960 nan 0.000 0.218 35 G HA3 -0.181 nan 3.960 nan 0.000 0.218 35 G C -1.842 173.135 174.900 0.127 0.000 0.978 35 G CA 0.307 45.498 45.100 0.151 0.000 0.825 35 G HN -0.213 8.246 8.290 0.282 0.000 0.546 36 Y N 1.337 121.759 120.300 0.204 0.000 2.457 36 Y HA 0.718 nan 4.550 nan 0.000 0.333 36 Y C -0.929 175.192 175.900 0.368 0.000 1.119 36 Y CA -0.579 57.687 58.100 0.277 0.000 1.143 36 Y CB 2.821 41.457 38.460 0.293 0.000 1.230 36 Y HN -0.608 7.963 8.280 0.485 0.000 0.469 37 Y N -2.436 118.075 120.300 0.351 0.000 2.470 37 Y HA 0.453 nan 4.550 nan 0.000 0.341 37 Y C -2.506 173.417 175.900 0.039 0.000 1.021 37 Y CA -2.058 56.151 58.100 0.181 0.000 1.025 37 Y CB 2.938 41.425 38.460 0.046 0.000 1.266 37 Y HN 0.996 9.363 8.280 0.144 0.000 0.448 38 M N 0.267 119.940 119.600 0.121 0.000 2.578 38 M HA 0.541 nan 4.480 nan 0.000 0.321 38 M C -0.979 175.232 176.300 -0.148 0.000 1.182 38 M CA -1.325 53.960 55.300 -0.025 0.000 0.965 38 M CB 4.310 37.053 32.600 0.238 0.000 1.694 38 M HN 0.622 9.089 8.290 0.296 0.000 0.461 39 Y N -0.313 119.972 120.300 -0.025 0.000 2.383 39 Y HA 0.071 nan 4.550 nan 0.000 0.344 39 Y C 0.871 176.670 175.900 -0.169 0.000 0.986 39 Y CA -0.242 57.786 58.100 -0.120 0.000 1.175 39 Y CB -0.809 37.517 38.460 -0.224 0.000 1.152 39 Y HN 0.215 8.498 8.280 0.005 0.000 0.511 40 Q N 8.595 128.277 119.800 -0.196 0.000 2.291 40 Q HA -0.341 nan 4.340 nan 0.000 0.206 40 Q C 0.292 176.102 176.000 -0.317 0.000 0.976 40 Q CA 2.889 58.452 55.803 -0.400 0.000 0.875 40 Q CB -0.228 28.118 28.738 -0.653 0.000 0.927 40 Q HN 0.485 8.612 8.270 -0.238 0.000 0.450 41 A N -2.957 119.772 122.820 -0.151 0.000 2.208 41 A HA 0.030 nan 4.320 nan 0.000 0.209 41 A C 0.526 178.086 177.584 -0.040 0.000 1.161 41 A CA 1.556 53.534 52.037 -0.099 0.000 0.782 41 A CB 0.078 19.049 19.000 -0.048 0.000 0.816 41 A HN 0.240 8.295 8.150 -0.086 0.044 0.477 42 K N -3.677 116.719 120.400 -0.006 0.000 2.438 42 K HA 0.186 nan 4.320 nan 0.000 0.206 42 K C -0.750 175.889 176.600 0.065 0.000 1.081 42 K CA -1.026 55.275 56.287 0.024 0.000 1.053 42 K CB 1.643 34.145 32.500 0.004 0.000 0.908 42 K HN -0.249 7.807 8.250 0.005 0.198 0.556 43 I N 1.135 121.766 120.570 0.102 0.000 2.436 43 I HA -0.179 nan 4.170 nan 0.000 0.289 43 I C -0.465 175.793 176.117 0.236 0.000 1.083 43 I CA 0.518 61.938 61.300 0.200 0.000 1.372 43 I CB 0.041 38.282 38.000 0.401 0.000 1.408 43 I HN -0.657 7.470 8.210 0.048 0.112 0.516 44 V N 8.955 128.932 119.914 0.105 0.000 2.383 44 V HA 0.256 nan 4.120 nan 0.000 0.275 44 V C -1.056 175.059 176.094 0.035 0.000 1.036 44 V CA -1.048 61.296 62.300 0.072 0.000 0.889 44 V CB 0.506 32.322 31.823 -0.012 0.000 0.985 44 V HN -0.125 8.078 8.190 0.022 0.000 0.459 45 G N 5.377 114.222 108.800 0.075 0.000 2.711 45 G HA2 0.598 nan 3.960 nan 0.000 0.288 45 G HA3 0.598 nan 3.960 nan 0.000 0.288 45 G C -2.634 172.041 174.900 -0.375 0.000 1.451 45 G CA 0.333 45.408 45.100 -0.042 0.000 1.186 45 G HN -0.100 8.270 8.290 0.133 0.000 0.560 46 K N 0.431 120.435 120.400 -0.660 0.000 2.572 46 K HA 0.251 nan 4.320 nan 0.000 0.263 46 K C -2.753 173.502 176.600 -0.574 0.000 0.932 46 K CA -1.199 54.684 56.287 -0.674 0.000 0.838 46 K CB 3.600 35.943 32.500 -0.263 0.000 1.366 46 K HN 0.180 8.119 8.250 -0.519 0.000 0.425 47 T N 2.875 117.130 114.554 -0.498 0.000 2.928 47 T HA 0.539 nan 4.350 nan 0.000 0.296 47 T C -2.147 172.497 174.700 -0.093 0.000 1.000 47 T CA -0.599 61.380 62.100 -0.202 0.000 0.989 47 T CB 0.252 69.064 68.868 -0.095 0.000 1.005 47 T HN 0.144 8.070 8.240 -0.523 0.000 0.442 48 N N 5.452 124.139 118.700 -0.021 0.000 3.265 48 N HA 0.369 nan 4.740 nan 0.000 0.235 48 N C -1.963 173.581 175.510 0.057 0.000 1.343 48 N CA -0.713 52.322 53.050 -0.026 0.000 0.904 48 N CB -0.640 37.830 38.487 -0.028 0.000 1.492 48 N HN -0.247 8.147 8.380 0.024 0.000 0.504 49 P HA 0.043 nan 4.420 nan 0.000 0.211 49 P C -0.907 176.409 177.300 0.027 0.000 1.191 49 P CA 1.579 64.717 63.100 0.064 0.000 0.909 49 P CB 0.368 32.100 31.700 0.054 0.000 0.770 50 A N -3.179 119.648 122.820 0.012 0.000 3.113 50 A HA 0.164 nan 4.320 nan 0.000 0.307 50 A C -1.446 176.139 177.584 0.002 0.000 1.025 50 A CA -0.526 51.514 52.037 0.006 0.000 1.012 50 A CB -0.428 18.575 19.000 0.006 0.000 1.085 50 A HN -0.176 7.979 8.150 0.009 0.000 0.519 51 D N -1.905 118.494 120.400 -0.001 0.000 2.705 51 D HA -0.256 nan 4.640 nan 0.000 0.240 51 D C -0.774 175.527 176.300 0.002 0.000 1.137 51 D CA 0.921 54.919 54.000 -0.004 0.000 0.677 51 D CB -0.049 40.750 40.800 -0.003 0.000 1.049 51 D HN -0.365 8.136 8.370 -0.001 -0.132 0.427 52 L N -2.223 119.002 121.223 0.002 0.000 3.073 52 L HA 0.141 nan 4.340 nan 0.000 0.242 52 L C -1.414 175.477 176.870 0.035 0.000 1.317 52 L CA -0.664 54.183 54.840 0.012 0.000 1.081 52 L CB -0.095 41.965 42.059 0.001 0.000 1.456 52 L HN -0.223 8.004 8.230 -0.005 0.000 0.525 53 L N -1.474 119.768 121.223 0.030 0.000 2.325 53 L HA 0.483 nan 4.340 nan 0.000 0.278 53 L C 0.112 177.004 176.870 0.038 0.000 1.023 53 L CA -1.111 53.756 54.840 0.045 0.000 0.811 53 L CB 3.071 45.141 42.059 0.018 0.000 1.249 53 L HN -0.849 7.314 8.230 0.016 0.076 0.431 54 G N 4.274 113.097 108.800 0.038 0.000 2.496 54 G HA2 -0.085 nan 3.960 nan 0.000 0.214 54 G HA3 -0.085 nan 3.960 nan 0.000 0.214 54 G C -1.246 173.678 174.900 0.040 0.000 1.234 54 G CA 0.969 46.087 45.100 0.031 0.000 0.807 54 G HN 0.630 8.942 8.290 0.037 0.000 0.543 55 Q N -3.928 115.903 119.800 0.052 0.000 2.617 55 Q HA 0.243 nan 4.340 nan 0.000 0.270 55 Q C -3.071 172.994 176.000 0.109 0.000 0.967 55 Q CA -2.663 53.187 55.803 0.079 0.000 0.887 55 Q CB -0.519 28.263 28.738 0.074 0.000 1.516 55 Q HN -0.378 7.918 8.270 0.044 0.000 0.395 56 P HA 0.077 nan 4.420 nan 0.000 0.274 56 P C -1.182 176.128 177.300 0.017 0.000 1.291 56 P CA -0.011 63.179 63.100 0.150 0.000 0.815 56 P CB -0.323 31.512 31.700 0.224 0.000 0.897 57 S N 7.051 122.679 115.700 -0.120 0.000 2.485 57 S HA 0.183 nan 4.470 nan 0.000 0.312 57 S C -1.011 173.481 174.600 -0.180 0.000 1.102 57 S CA -0.801 57.347 58.200 -0.087 0.000 1.066 57 S CB -0.541 62.596 63.200 -0.106 0.000 1.102 57 S HN 0.327 8.542 8.310 -0.158 0.000 0.519 58 F N 5.348 125.305 119.950 0.011 0.000 2.380 58 F HA 0.128 nan 4.527 nan 0.000 0.325 58 F C 0.742 176.561 175.800 0.031 0.000 1.136 58 F CA 0.551 58.582 58.000 0.051 0.000 1.171 58 F CB 1.333 40.420 39.000 0.145 0.000 1.230 58 F HN -0.245 8.290 8.300 0.391 0.000 0.554 59 S N 1.486 117.322 115.700 0.226 0.000 2.478 59 S HA -0.074 nan 4.470 nan 0.000 0.222 59 S C -1.011 173.694 174.600 0.176 0.000 1.008 59 S CA 1.037 59.297 58.200 0.100 0.000 0.928 59 S CB 0.677 63.851 63.200 -0.044 0.000 0.781 59 S HN 0.415 8.887 8.310 0.270 0.000 0.518 60 K N -0.540 120.067 120.400 0.344 0.000 6.806 60 K HA -0.277 nan 4.320 nan 0.000 0.764 60 K C -1.140 175.643 176.600 0.304 0.000 2.469 60 K CA 0.423 56.875 56.287 0.274 0.000 1.793 60 K CB 0.016 32.597 32.500 0.135 0.000 2.301 60 K HN -0.582 7.952 8.250 0.531 0.035 0.246 61 G N 4.346 113.359 108.800 0.355 0.000 3.365 61 G HA2 0.430 nan 3.960 nan 0.000 0.185 61 G HA3 0.430 nan 3.960 nan 0.000 0.185 61 G C -1.544 173.444 174.900 0.147 0.000 1.565 61 G CA -0.316 44.964 45.100 0.300 0.000 0.984 61 G HN 0.269 8.685 8.290 0.210 0.000 0.604 62 E N -0.028 120.257 120.200 0.141 0.000 2.263 62 E HA 0.262 nan 4.350 nan 0.000 0.264 62 E C -1.036 175.587 176.600 0.039 0.000 0.923 62 E CA -1.263 55.193 56.400 0.093 0.000 0.802 62 E CB 3.182 32.959 29.700 0.128 0.000 1.228 62 E HN -0.346 8.126 8.360 0.187 0.000 0.417 63 E N 0.280 120.490 120.200 0.016 0.000 2.289 63 E HA 0.225 nan 4.350 nan 0.000 0.278 63 E C -1.014 175.573 176.600 -0.021 0.000 1.032 63 E CA -0.217 56.182 56.400 -0.003 0.000 0.854 63 E CB 0.646 30.347 29.700 0.001 0.000 1.046 63 E HN 0.199 8.573 8.360 0.022 0.000 0.409 64 K N 6.495 126.877 120.400 -0.030 0.000 2.274 64 K HA 0.272 nan 4.320 nan 0.000 0.262 64 K C -1.231 175.357 176.600 -0.021 0.000 0.961 64 K CA -1.450 54.796 56.287 -0.069 0.000 0.833 64 K CB 2.407 34.813 32.500 -0.156 0.000 1.102 64 K HN 0.730 8.859 8.250 -0.012 0.114 0.436 65 E N 5.590 125.771 120.200 -0.031 0.000 2.383 65 E HA -0.078 nan 4.350 nan 0.000 0.264 65 E C -0.959 175.654 176.600 0.021 0.000 1.050 65 E CA 0.778 57.176 56.400 -0.003 0.000 0.896 65 E CB 0.802 30.491 29.700 -0.020 0.000 0.982 65 E HN 0.454 8.780 8.360 -0.055 0.000 0.424 66 D N 2.379 122.810 120.400 0.052 0.000 2.626 66 D HA 0.212 nan 4.640 nan 0.000 0.278 66 D C -1.246 175.063 176.300 0.015 0.000 1.211 66 D CA -0.714 53.339 54.000 0.089 0.000 0.903 66 D CB 2.521 43.463 40.800 0.236 0.000 1.408 66 D HN 0.392 8.715 8.370 0.045 0.074 0.454 67 E N -0.893 119.270 120.200 -0.063 0.000 2.389 67 E HA 0.058 nan 4.350 nan 0.000 0.199 67 E C 0.103 176.489 176.600 -0.357 0.000 0.978 67 E CA 1.274 57.508 56.400 -0.278 0.000 0.912 67 E CB 1.062 30.469 29.700 -0.488 0.000 0.907 67 E HN 0.046 8.403 8.360 -0.005 0.000 0.494 68 F N -2.327 117.648 119.950 0.043 0.000 2.557 68 F HA 0.141 nan 4.527 nan 0.000 0.278 68 F C 0.749 176.422 175.800 -0.212 0.000 1.051 68 F CA 0.814 58.748 58.000 -0.109 0.000 1.357 68 F CB 1.526 40.416 39.000 -0.184 0.000 1.104 68 F HN 0.181 8.975 8.300 0.106 -0.431 0.654 69 F N -2.817 117.219 119.950 0.144 0.000 2.789 69 F HA 0.089 nan 4.527 nan 0.000 0.300 69 F C 1.300 177.123 175.800 0.037 0.000 1.132 69 F CA 1.524 59.555 58.000 0.052 0.000 1.404 69 F CB 0.417 39.416 39.000 -0.002 0.000 1.114 69 F HN 0.120 9.150 8.300 0.504 -0.427 0.584 70 G N -0.507 108.394 108.800 0.169 0.000 5.229 70 G HA2 -0.496 nan 3.960 nan 0.000 0.250 70 G HA3 -0.496 nan 3.960 nan 0.000 0.250 70 G C -1.848 173.108 174.900 0.094 0.000 1.380 70 G CA 0.854 46.009 45.100 0.093 0.000 0.933 70 G HN 0.065 8.389 8.290 0.159 0.062 0.731 71 R N 0.879 121.445 120.500 0.111 0.000 2.868 71 R HA 0.289 nan 4.340 nan 0.000 0.262 71 R C -2.138 174.210 176.300 0.080 0.000 1.163 71 R CA -0.691 55.458 56.100 0.081 0.000 1.105 71 R CB 1.517 31.841 30.300 0.040 0.000 1.270 71 R HN -0.262 8.041 8.270 0.131 0.046 0.437 72 Q N 1.410 121.257 119.800 0.079 0.000 2.495 72 Q HA 0.366 nan 4.340 nan 0.000 0.287 72 Q C -1.445 174.561 176.000 0.011 0.000 1.078 72 Q CA -1.782 54.052 55.803 0.052 0.000 0.793 72 Q CB 4.964 33.750 28.738 0.080 0.000 1.459 72 Q HN 0.279 8.599 8.270 0.084 0.000 0.422 73 T N 2.896 117.423 114.554 -0.045 0.000 2.834 73 T HA 0.386 nan 4.350 nan 0.000 0.298 73 T C -0.957 173.639 174.700 -0.174 0.000 0.966 73 T CA 1.072 63.110 62.100 -0.103 0.000 1.141 73 T CB -0.656 68.118 68.868 -0.155 0.000 0.905 73 T HN 0.117 8.325 8.240 -0.053 0.000 0.535 74 V N 1.130 120.962 119.914 -0.137 0.000 3.001 74 V HA 0.980 nan 4.120 nan 0.000 0.314 74 V C -2.004 174.074 176.094 -0.026 0.000 1.099 74 V CA -2.807 59.415 62.300 -0.131 0.000 0.989 74 V CB 3.338 35.149 31.823 -0.020 0.000 1.040 74 V HN 0.872 9.025 8.190 -0.062 0.000 0.434 75 Y N -0.345 120.037 120.300 0.136 0.000 2.335 75 Y HA 0.696 nan 4.550 nan 0.000 0.338 75 Y C 0.202 176.216 175.900 0.191 0.000 0.977 75 Y CA -2.467 55.691 58.100 0.097 0.000 1.114 75 Y CB 2.009 40.514 38.460 0.075 0.000 1.182 75 Y HN 0.305 8.638 8.280 0.088 0.000 0.463 76 H N 0.389 119.651 119.070 0.321 0.000 2.755 76 H HA 0.242 nan 4.556 nan 0.000 0.273 76 H C -0.409 175.093 175.328 0.290 0.000 1.055 76 H CA -0.589 55.633 56.048 0.290 0.000 1.191 76 H CB 1.198 31.087 29.762 0.211 0.000 1.536 76 H HN 0.725 9.235 8.280 -0.169 -0.332 0.529 77 H N -1.503 117.538 119.070 -0.049 0.000 1.947 77 H HA -0.072 nan 4.556 nan 0.000 0.128 77 H C -1.574 173.670 175.328 -0.140 0.000 0.904 77 H CA 1.087 57.119 56.048 -0.025 0.000 0.522 77 H CB 0.896 30.653 29.762 -0.007 0.000 0.446 77 H HN -0.384 7.865 8.280 -0.052 0.000 0.300 78 E N -0.694 119.440 120.200 -0.109 0.000 2.200 78 E HA 0.174 nan 4.350 nan 0.000 0.283 78 E C -1.765 174.503 176.600 -0.553 0.000 1.015 78 E CA -1.038 55.208 56.400 -0.258 0.000 0.819 78 E CB -0.001 29.547 29.700 -0.253 0.000 1.081 78 E HN -0.134 8.096 8.360 -0.217 0.000 0.397 79 A N 4.920 127.346 122.820 -0.657 0.000 2.497 79 A HA 0.147 nan 4.320 nan 0.000 0.280 79 A C -2.185 174.895 177.584 -0.840 0.000 1.065 79 A CA 0.113 51.516 52.037 -1.057 0.000 0.781 79 A CB 1.828 20.068 19.000 -1.267 0.000 1.289 79 A HN 0.023 7.890 8.150 -0.473 0.000 0.415 80 Q N 3.530 122.933 119.800 -0.663 0.000 2.275 80 Q HA 0.185 nan 4.340 nan 0.000 0.258 80 Q C -1.989 173.800 176.000 -0.352 0.000 0.960 80 Q CA -0.494 55.053 55.803 -0.426 0.000 0.801 80 Q CB 2.967 31.518 28.738 -0.313 0.000 1.302 80 Q HN -0.082 7.740 8.270 -0.746 0.000 0.433 81 V N 6.446 126.115 119.914 -0.410 0.000 2.483 81 V HA 0.726 nan 4.120 nan 0.000 0.297 81 V C -2.116 173.428 176.094 -0.917 0.000 1.027 81 V CA -1.511 60.402 62.300 -0.645 0.000 0.855 81 V CB 2.519 33.900 31.823 -0.735 0.000 0.995 81 V HN 0.641 8.610 8.190 -0.368 0.000 0.424 82 A N 6.329 128.689 122.820 -0.767 0.000 2.292 82 A HA 0.918 nan 4.320 nan 0.000 0.319 82 A C -2.116 175.035 177.584 -0.721 0.000 1.206 82 A CA -2.254 49.373 52.037 -0.683 0.000 0.835 82 A CB 2.331 21.114 19.000 -0.362 0.000 1.164 82 A HN 0.951 8.752 8.150 -0.582 0.000 0.505 83 F N 1.095 120.916 119.950 -0.215 0.000 2.311 83 F HA 0.456 nan 4.527 nan 0.000 0.371 83 F C -2.011 173.553 175.800 -0.393 0.000 1.083 83 F CA -4.325 53.535 58.000 -0.234 0.000 1.113 83 F CB 0.971 39.871 39.000 -0.166 0.000 1.349 83 F HN 0.932 8.828 8.300 -0.483 0.114 0.470 84 P HA 0.286 nan 4.420 nan 0.000 0.293 84 P C -1.539 175.620 177.300 -0.235 0.000 1.300 84 P CA -0.852 62.054 63.100 -0.324 0.000 0.792 84 P CB 0.130 31.731 31.700 -0.165 0.000 0.925 85 Y N 3.552 123.819 120.300 -0.054 0.000 2.397 85 Y HA -0.183 nan 4.550 nan 0.000 0.335 85 Y C 0.369 176.244 175.900 -0.041 0.000 1.213 85 Y CA -0.767 57.287 58.100 -0.077 0.000 1.391 85 Y CB -0.192 38.196 38.460 -0.120 0.000 1.293 85 Y HN -0.369 7.380 8.280 -0.885 0.000 0.557 86 A N 1.306 124.200 122.820 0.123 0.000 2.267 86 A HA 0.057 nan 4.320 nan 0.000 0.213 86 A C -0.830 176.790 177.584 0.061 0.000 1.192 86 A CA 0.637 52.714 52.037 0.067 0.000 0.851 86 A CB 1.010 20.037 19.000 0.044 0.000 0.881 86 A HN 0.744 8.862 8.150 0.129 0.110 0.494 87 K N -0.529 119.915 120.400 0.073 0.000 2.471 87 K HA 0.142 nan 4.320 nan 0.000 0.252 87 K C -1.412 175.211 176.600 0.039 0.000 0.938 87 K CA -0.696 55.615 56.287 0.040 0.000 0.796 87 K CB 2.516 35.024 32.500 0.013 0.000 1.161 87 K HN -0.636 7.617 8.250 0.111 0.063 0.425 88 A N 6.655 129.498 122.820 0.038 0.000 2.923 88 A HA 0.223 nan 4.320 nan 0.000 0.306 88 A C -0.849 176.741 177.584 0.011 0.000 1.542 88 A CA -0.464 51.596 52.037 0.039 0.000 1.225 88 A CB -0.749 18.283 19.000 0.053 0.000 1.147 88 A HN 0.265 8.436 8.150 0.035 0.000 0.542 89 V N -2.461 117.440 119.914 -0.022 0.000 2.735 89 V HA 0.342 nan 4.120 nan 0.000 0.310 89 V C 0.952 177.037 176.094 -0.016 0.000 1.061 89 V CA -1.063 61.229 62.300 -0.014 0.000 0.913 89 V CB 1.948 33.764 31.823 -0.012 0.000 1.005 89 V HN -0.731 7.422 8.190 -0.062 0.000 0.428 90 G N 3.628 112.432 108.800 0.007 0.000 3.581 90 G HA2 0.136 nan 3.960 nan 0.000 0.255 90 G HA3 0.136 nan 3.960 nan 0.000 0.255 90 G C -0.738 174.173 174.900 0.017 0.000 1.121 90 G CA -0.044 45.067 45.100 0.019 0.000 1.739 90 G HN 0.414 8.709 8.290 0.009 0.000 0.646 91 E N 1.151 121.366 120.200 0.026 0.000 2.212 91 E HA 0.291 nan 4.350 nan 0.000 0.270 91 E C -2.262 174.351 176.600 0.021 0.000 0.956 91 E CA -2.919 53.495 56.400 0.024 0.000 0.825 91 E CB 1.249 30.966 29.700 0.027 0.000 1.167 91 E HN -0.602 7.684 8.360 0.026 0.089 0.400 92 P HA 0.121 nan 4.420 nan 0.000 0.275 92 P C -1.789 175.464 177.300 -0.079 0.000 1.227 92 P CA -0.084 62.919 63.100 -0.161 0.000 0.781 92 P CB 0.480 32.137 31.700 -0.072 0.000 0.906 93 Y N -2.706 117.566 120.300 -0.047 0.000 2.545 93 Y HA 0.331 nan 4.550 nan 0.000 0.348 93 Y C -1.692 174.181 175.900 -0.045 0.000 1.002 93 Y CA -2.600 55.465 58.100 -0.057 0.000 1.039 93 Y CB 2.220 40.627 38.460 -0.088 0.000 1.271 93 Y HN -0.389 7.376 8.280 -0.859 0.000 0.467 94 K N -0.112 120.364 120.400 0.127 0.000 2.098 94 K HA 0.651 nan 4.320 nan 0.000 0.258 94 K C -1.384 175.249 176.600 0.055 0.000 0.973 94 K CA -1.831 54.486 56.287 0.051 0.000 0.898 94 K CB 2.730 35.239 32.500 0.014 0.000 1.057 94 K HN -0.094 8.237 8.250 0.135 0.000 0.447 95 L N 5.261 126.501 121.223 0.030 0.000 2.316 95 L HA 0.566 nan 4.340 nan 0.000 0.280 95 L C -2.260 174.598 176.870 -0.019 0.000 1.006 95 L CA -0.926 53.922 54.840 0.014 0.000 0.836 95 L CB 2.211 44.328 42.059 0.096 0.000 1.221 95 L HN 0.825 8.968 8.230 0.028 0.104 0.418 96 V N 8.707 128.555 119.914 -0.109 0.000 2.333 96 V HA 0.546 nan 4.120 nan 0.000 0.274 96 V C -1.488 174.512 176.094 -0.156 0.000 1.028 96 V CA -1.031 61.191 62.300 -0.130 0.000 0.851 96 V CB -0.002 31.746 31.823 -0.125 0.000 1.000 96 V HN 0.983 9.073 8.190 -0.167 0.000 0.456 97 L N 8.270 129.391 121.223 -0.171 0.000 2.386 97 L HA 0.727 nan 4.340 nan 0.000 0.271 97 L C -1.417 175.190 176.870 -0.439 0.000 0.993 97 L CA -0.953 53.715 54.840 -0.288 0.000 0.819 97 L CB 3.814 45.721 42.059 -0.253 0.000 1.294 97 L HN 0.095 8.217 8.230 -0.180 0.000 0.414 98 T N 4.099 118.359 114.554 -0.490 0.000 2.890 98 T HA 0.515 nan 4.350 nan 0.000 0.295 98 T C -0.874 173.567 174.700 -0.432 0.000 0.993 98 T CA -0.469 61.405 62.100 -0.377 0.000 0.979 98 T CB 1.176 69.954 68.868 -0.149 0.000 0.967 98 T HN 0.696 8.686 8.240 -0.416 0.000 0.441 99 Y N 6.631 126.878 120.300 -0.090 0.000 2.454 99 Y HA 0.178 nan 4.550 nan 0.000 0.345 99 Y C -2.096 173.842 175.900 0.063 0.000 0.970 99 Y CA -1.224 56.804 58.100 -0.121 0.000 1.204 99 Y CB 0.286 38.550 38.460 -0.326 0.000 1.122 99 Y HN 0.437 8.625 8.280 -0.152 0.000 0.514 100 Q N 3.673 123.579 119.800 0.177 0.000 2.330 100 Q HA 0.449 nan 4.340 nan 0.000 0.269 100 Q C -1.823 174.194 176.000 0.029 0.000 1.022 100 Q CA -1.663 54.202 55.803 0.102 0.000 0.796 100 Q CB 3.217 31.994 28.738 0.066 0.000 1.271 100 Q HN 0.137 8.494 8.270 0.144 0.000 0.450 101 G N 4.508 113.093 108.800 -0.359 0.000 2.500 101 G HA2 0.534 nan 3.960 nan 0.000 0.299 101 G HA3 0.534 nan 3.960 nan 0.000 0.299 101 G C -2.732 171.588 174.900 -0.967 0.000 1.242 101 G CA 0.563 45.338 45.100 -0.542 0.000 0.859 101 G HN -0.306 7.561 8.290 -0.704 0.000 0.481 102 S N -1.682 113.463 115.700 -0.925 0.000 2.672 102 S HA 0.764 nan 4.470 nan 0.000 0.271 102 S C -2.595 171.788 174.600 -0.361 0.000 1.171 102 S CA -0.923 56.922 58.200 -0.592 0.000 0.817 102 S CB 4.024 66.967 63.200 -0.428 0.000 1.150 102 S HN 0.691 8.352 8.310 -1.081 0.000 0.478 103 A N -1.033 121.695 122.820 -0.153 0.000 2.355 103 A HA 0.687 nan 4.320 nan 0.000 0.324 103 A C 0.656 178.243 177.584 0.006 0.000 1.117 103 A CA -1.980 49.924 52.037 -0.220 0.000 0.785 103 A CB 1.713 20.365 19.000 -0.580 0.000 1.254 103 A HN 0.848 8.845 8.150 -0.083 0.103 0.453 104 E N 2.946 123.188 120.200 0.070 0.000 2.401 104 E HA -0.335 nan 4.350 nan 0.000 0.199 104 E C 0.908 177.525 176.600 0.028 0.000 1.023 104 E CA 2.556 59.015 56.400 0.098 0.000 0.859 104 E CB -0.553 29.184 29.700 0.062 0.000 0.780 104 E HN 0.366 8.743 8.360 0.028 0.000 0.523 105 A N -2.821 119.983 122.820 -0.027 0.000 2.251 105 A HA 0.053 nan 4.320 nan 0.000 0.209 105 A C 0.203 177.790 177.584 0.006 0.000 1.187 105 A CA 0.117 52.142 52.037 -0.020 0.000 0.823 105 A CB -0.041 18.929 19.000 -0.050 0.000 0.846 105 A HN -0.041 7.982 8.150 -0.087 0.075 0.486 106 G N -2.192 106.624 108.800 0.027 0.000 2.131 106 G HA2 -0.300 nan 3.960 nan 0.000 0.201 106 G HA3 -0.300 nan 3.960 nan 0.000 0.201 106 G C -1.084 173.845 174.900 0.049 0.000 1.000 106 G CA -0.183 44.947 45.100 0.050 0.000 0.680 106 G HN -0.307 7.825 8.290 0.032 0.177 0.514 107 V N -0.226 119.706 119.914 0.030 0.000 2.472 107 V HA 0.210 nan 4.120 nan 0.000 0.290 107 V C -1.171 174.968 176.094 0.074 0.000 1.037 107 V CA -1.068 61.266 62.300 0.058 0.000 0.908 107 V CB 1.397 33.255 31.823 0.057 0.000 0.985 107 V HN -0.700 7.490 8.190 0.001 0.000 0.454 108 C N 7.619 126.971 119.300 0.088 0.000 2.362 108 C HA 0.523 nan 4.460 nan 0.000 0.309 108 C C -1.198 173.839 174.990 0.078 0.000 1.110 108 C CA -2.312 56.725 59.018 0.031 0.000 1.485 108 C CB -1.195 26.569 27.740 0.040 0.000 1.949 108 C HN 0.399 8.687 8.230 0.097 0.000 0.419 109 Y N 6.999 127.372 120.300 0.121 0.000 2.309 109 Y HA 0.396 nan 4.550 nan 0.000 0.327 109 Y C -2.360 173.613 175.900 0.121 0.000 1.172 109 Y CA -4.244 53.938 58.100 0.137 0.000 1.280 109 Y CB -0.998 37.583 38.460 0.201 0.000 1.234 109 Y HN 0.096 8.324 8.280 -0.088 0.000 0.512 110 P HA 0.067 nan 4.420 nan 0.000 0.272 110 P C -1.813 175.609 177.300 0.205 0.000 1.240 110 P CA -2.106 61.081 63.100 0.144 0.000 0.791 110 P CB -0.690 31.086 31.700 0.127 0.000 0.978 111 P HA 0.021 nan 4.420 nan 0.000 0.252 111 P C -1.257 176.120 177.300 0.128 0.000 1.727 111 P CA -0.568 62.609 63.100 0.128 0.000 1.134 111 P CB -1.232 30.501 31.700 0.056 0.000 1.876 112 V N 5.441 125.478 119.914 0.206 0.000 2.420 112 V HA -0.233 nan 4.120 nan 0.000 0.274 112 V C -0.321 175.845 176.094 0.120 0.000 1.003 112 V CA 0.802 63.202 62.300 0.167 0.000 1.092 112 V CB -1.156 30.792 31.823 0.208 0.000 1.002 112 V HN -0.104 8.240 8.190 0.307 0.030 0.473 113 D N 6.739 127.154 120.400 0.024 0.000 2.193 113 D HA 0.481 nan 4.640 nan 0.000 0.244 113 D C -0.660 175.582 176.300 -0.097 0.000 1.064 113 D CA -1.744 52.215 54.000 -0.069 0.000 0.845 113 D CB 1.518 42.269 40.800 -0.082 0.000 1.148 113 D HN -0.179 8.206 8.370 0.025 0.000 0.464 114 T N 4.262 118.709 114.554 -0.178 0.000 2.840 114 T HA 0.313 nan 4.350 nan 0.000 0.287 114 T C -1.054 173.306 174.700 -0.567 0.000 0.991 114 T CA -0.392 61.501 62.100 -0.344 0.000 0.964 114 T CB 2.221 70.897 68.868 -0.321 0.000 0.954 114 T HN 0.561 8.674 8.240 -0.212 0.000 0.438 115 E N 4.827 124.707 120.200 -0.534 0.000 2.175 115 E HA 0.537 nan 4.350 nan 0.000 0.278 115 E C -1.178 175.095 176.600 -0.545 0.000 0.969 115 E CA -0.825 55.321 56.400 -0.422 0.000 0.796 115 E CB 1.615 31.190 29.700 -0.208 0.000 1.104 115 E HN 0.312 8.420 8.360 -0.421 0.000 0.395 116 F N 3.354 123.267 119.950 -0.062 0.000 2.492 116 F HA 0.240 nan 4.527 nan 0.000 0.327 116 F C -1.039 174.681 175.800 -0.133 0.000 1.079 116 F CA -1.144 56.800 58.000 -0.093 0.000 0.967 116 F CB 3.163 42.059 39.000 -0.174 0.000 1.169 116 F HN 1.024 9.182 8.300 -0.050 0.112 0.472 117 D N 1.814 122.267 120.400 0.087 0.000 2.392 117 D HA 0.346 nan 4.640 nan 0.000 0.228 117 D C -0.509 175.731 176.300 -0.099 0.000 1.074 117 D CA -1.277 52.752 54.000 0.049 0.000 0.838 117 D CB 1.148 42.049 40.800 0.167 0.000 1.067 117 D HN 0.244 8.725 8.370 0.186 0.000 0.511 118 I N 6.914 127.330 120.570 -0.258 0.000 2.278 118 I HA 0.061 nan 4.170 nan 0.000 0.296 118 I C -0.121 175.831 176.117 -0.276 0.000 1.121 118 I CA -0.977 60.044 61.300 -0.466 0.000 1.267 118 I CB -2.364 35.302 38.000 -0.556 0.000 1.447 118 I HN 0.138 8.241 8.210 -0.178 0.000 0.509 119 F N 3.742 123.678 119.950 -0.024 0.000 2.704 119 F HA 0.356 nan 4.527 nan 0.000 0.304 119 F C 0.443 176.252 175.800 0.016 0.000 1.094 119 F CA -1.388 56.600 58.000 -0.020 0.000 1.275 119 F CB 0.857 39.876 39.000 0.032 0.000 1.073 119 F HN -0.191 7.724 8.300 -0.642 0.000 0.586 120 G N 1.577 110.224 108.800 -0.256 0.000 3.017 120 G HA2 -0.307 nan 3.960 nan 0.000 0.680 120 G HA3 -0.307 nan 3.960 nan 0.000 0.680 120 G C -2.118 172.649 174.900 -0.221 0.000 1.179 120 G CA -0.364 44.663 45.100 -0.123 0.000 1.142 120 G HN -0.381 7.620 8.290 -0.397 0.051 0.489 121 N N 1.854 120.370 118.700 -0.307 0.000 1.893 121 N HA 0.014 nan 4.740 nan 0.000 0.232 121 N C 0.527 175.832 175.510 -0.342 0.000 1.392 121 N CA 0.464 53.267 53.050 -0.412 0.000 0.801 121 N CB 0.494 38.474 38.487 -0.844 0.000 1.084 121 N HN 0.226 8.500 8.380 -0.178 0.000 0.479 122 G N 0.583 109.249 108.800 -0.223 0.000 5.219 122 G HA2 -0.365 nan 3.960 nan 0.000 0.267 122 G HA3 -0.365 nan 3.960 nan 0.000 0.267 122 G C -0.640 174.187 174.900 -0.121 0.000 1.495 122 G CA 0.521 45.554 45.100 -0.111 0.000 0.988 122 G HN 0.117 8.331 8.290 -0.127 0.000 0.707 123 T N 5.042 119.452 114.554 -0.240 0.000 2.902 123 T HA 0.343 nan 4.350 nan 0.000 0.283 123 T C -1.295 173.179 174.700 -0.377 0.000 1.009 123 T CA 0.083 62.085 62.100 -0.162 0.000 1.051 123 T CB 1.347 70.167 68.868 -0.080 0.000 0.999 123 T HN -0.496 7.542 8.240 -0.274 0.037 0.474 124 Y N 0.188 120.437 120.300 -0.085 0.000 2.524 124 Y HA 0.227 nan 4.550 nan 0.000 0.347 124 Y C -1.737 174.078 175.900 -0.142 0.000 1.005 124 Y CA -0.925 57.082 58.100 -0.155 0.000 1.025 124 Y CB 4.107 42.350 38.460 -0.362 0.000 1.275 124 Y HN 0.134 8.454 8.280 0.066 0.000 0.460 125 H N 1.817 120.894 119.070 0.011 0.000 2.930 125 H HA 0.328 nan 4.556 nan 0.000 0.371 125 H C -2.786 172.729 175.328 0.310 0.000 1.169 125 H CA -2.982 53.107 56.048 0.068 0.000 1.157 125 H CB 3.498 33.297 29.762 0.063 0.000 1.789 125 H HN 0.082 8.525 8.280 0.272 0.000 0.547 126 P HA 0.082 nan 4.420 nan 0.000 0.271 126 P C -0.419 177.061 177.300 0.300 0.000 1.216 126 P CA -0.187 63.209 63.100 0.493 0.000 0.771 126 P CB 0.712 32.618 31.700 0.344 0.000 0.864 127 Q N 2.902 122.842 119.800 0.233 0.000 3.006 127 Q HA 0.097 nan 4.340 nan 0.000 0.260 127 Q C -0.574 175.488 176.000 0.104 0.000 1.356 127 Q CA -0.338 55.560 55.803 0.158 0.000 1.070 127 Q CB -0.843 27.981 28.738 0.142 0.000 1.507 127 Q HN 0.386 8.796 8.270 0.232 0.000 0.568 128 T N 0.000 114.614 114.554 0.100 0.000 3.816 128 T HA 0.000 nan 4.350 nan 0.000 0.228 128 T CA 0.000 62.139 62.100 0.066 0.000 1.349 128 T CB 0.000 68.905 68.868 0.062 0.000 0.612 128 T HN 0.000 8.267 8.240 0.125 0.048 0.658