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 3gqg_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN 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 0.000 175.871 176.094 -0.371 0.000 1.182 1 V CA 0.000 62.083 62.300 -0.361 0.000 1.235 1 V CB 0.000 31.504 31.823 -0.531 0.000 1.184 2 E N 4.982 124.925 120.200 -0.428 0.000 2.114 2 E HA 0.357 4.701 4.350 -0.009 0.000 0.266 2 E C -1.569 174.841 176.600 -0.317 0.000 0.896 2 E CA -0.169 56.072 56.400 -0.264 0.000 0.750 2 E CB 1.490 31.101 29.700 -0.148 0.000 1.121 2 E HN 0.650 nan 8.360 nan 0.000 0.413 3 W N 1.832 123.149 121.300 0.030 0.000 2.496 3 W HA 0.201 4.855 4.660 -0.010 0.000 0.327 3 W C 1.021 177.555 176.519 0.026 0.000 1.086 3 W CA -0.667 56.699 57.345 0.035 0.000 1.222 3 W CB 1.207 30.693 29.460 0.043 0.000 1.304 3 W HN 0.287 nan 8.180 nan 0.000 0.547 4 T N -1.671 113.071 114.554 0.313 0.000 2.899 4 T HA 0.129 4.474 4.350 -0.009 0.000 0.284 4 T C 0.679 175.475 174.700 0.160 0.000 1.004 4 T CA -0.551 61.656 62.100 0.178 0.000 1.043 4 T CB 1.318 70.260 68.868 0.124 0.000 1.013 4 T HN 0.358 nan 8.240 nan 0.000 0.518 5 D N 0.229 120.689 120.400 0.099 0.000 2.149 5 D HA -0.077 4.557 4.640 -0.009 0.000 0.198 5 D C 1.844 178.176 176.300 0.053 0.000 0.990 5 D CA 1.095 55.135 54.000 0.066 0.000 0.839 5 D CB -0.113 40.714 40.800 0.045 0.000 0.948 5 D HN 0.534 nan 8.370 nan 0.000 0.460 6 K N 1.315 121.750 120.400 0.059 0.000 2.097 6 K HA -0.086 4.229 4.320 -0.009 0.000 0.205 6 K C 1.760 178.394 176.600 0.057 0.000 1.050 6 K CA 1.079 57.393 56.287 0.046 0.000 0.938 6 K CB -0.237 32.288 32.500 0.041 0.000 0.718 6 K HN 0.143 nan 8.250 nan 0.000 0.442 7 E N -0.123 120.141 120.200 0.106 0.000 2.058 7 E HA -0.155 4.189 4.350 -0.009 0.000 0.194 7 E C 2.120 178.722 176.600 0.003 0.000 0.997 7 E CA 1.293 57.770 56.400 0.129 0.000 0.801 7 E CB -0.073 29.833 29.700 0.343 0.000 0.746 7 E HN 0.229 nan 8.360 nan 0.000 0.450 8 R N 0.251 120.732 120.500 -0.032 0.000 2.105 8 R HA -0.120 4.215 4.340 -0.009 0.000 0.239 8 R C 2.560 178.800 176.300 -0.099 0.000 1.135 8 R CA 1.378 57.389 56.100 -0.148 0.000 0.967 8 R CB -0.252 29.990 30.300 -0.096 0.000 0.861 8 R HN 0.019 nan 8.270 nan 0.000 0.442 9 S N 0.732 116.411 115.700 -0.035 0.000 2.355 9 S HA -0.072 4.393 4.470 -0.009 0.000 0.222 9 S C 1.953 176.549 174.600 -0.007 0.000 1.031 9 S CA 1.064 59.254 58.200 -0.016 0.000 0.993 9 S CB -0.110 63.092 63.200 0.003 0.000 0.859 9 S HN 0.182 nan 8.310 nan 0.000 0.453 10 I N 1.510 122.082 120.570 0.003 0.000 2.208 10 I HA -0.185 3.979 4.170 -0.009 0.000 0.245 10 I C 1.931 178.067 176.117 0.032 0.000 1.097 10 I CA 0.876 62.189 61.300 0.022 0.000 1.363 10 I CB -0.344 37.676 38.000 0.033 0.000 1.051 10 I HN 0.268 nan 8.210 nan 0.000 0.413 11 I N -0.018 120.545 120.570 -0.012 0.000 2.226 11 I HA -0.266 3.898 4.170 -0.009 0.000 0.245 11 I C 2.758 178.912 176.117 0.061 0.000 1.100 11 I CA 1.465 62.760 61.300 -0.008 0.000 1.374 11 I CB -1.294 36.521 38.000 -0.309 0.000 1.057 11 I HN 0.238 nan 8.210 nan 0.000 0.413 12 S N 0.508 116.189 115.700 -0.031 0.000 2.368 12 S HA -0.231 4.234 4.470 -0.009 0.000 0.225 12 S C 1.902 176.517 174.600 0.026 0.000 1.030 12 S CA 1.896 60.087 58.200 -0.015 0.000 0.999 12 S CB -0.221 62.947 63.200 -0.052 0.000 0.844 12 S HN 0.462 nan 8.310 nan 0.000 0.459 13 D N 1.044 121.469 120.400 0.041 0.000 2.078 13 D HA -0.093 4.542 4.640 -0.009 0.000 0.193 13 D C 1.948 178.339 176.300 0.153 0.000 0.990 13 D CA 1.596 55.659 54.000 0.105 0.000 0.827 13 D CB -0.584 40.286 40.800 0.116 0.000 0.975 13 D HN 0.527 nan 8.370 nan 0.000 0.451 14 I N -0.545 120.065 120.570 0.067 0.000 2.151 14 I HA -0.290 3.875 4.170 -0.009 0.000 0.243 14 I C 2.222 178.234 176.117 -0.175 0.000 1.080 14 I CA 1.022 62.273 61.300 -0.081 0.000 1.339 14 I CB -0.351 37.521 38.000 -0.212 0.000 1.039 14 I HN -0.022 nan 8.210 nan 0.000 0.409 15 F N 0.661 120.574 119.950 -0.061 0.000 2.456 15 F HA -0.129 4.392 4.527 -0.010 0.000 0.298 15 F C 2.803 178.583 175.800 -0.034 0.000 1.104 15 F CA 1.176 59.143 58.000 -0.055 0.000 1.435 15 F CB -0.396 38.593 39.000 -0.017 0.000 1.078 15 F HN 0.108 nan 8.300 nan 0.000 0.546 16 S N -1.370 114.341 115.700 0.018 0.000 2.453 16 S HA -0.133 4.332 4.470 -0.009 0.000 0.231 16 S C 1.333 175.785 174.600 -0.247 0.000 1.005 16 S CA 0.995 59.112 58.200 -0.139 0.000 0.949 16 S CB -0.556 62.468 63.200 -0.293 0.000 0.774 16 S HN 0.451 nan 8.310 nan 0.000 0.510 17 H N -0.258 118.812 119.070 0.000 0.000 2.672 17 H HA 0.404 4.954 4.556 -0.009 0.000 0.277 17 H C 0.085 175.356 175.328 -0.095 0.000 1.074 17 H CA -0.254 55.773 56.048 -0.035 0.000 1.173 17 H CB -0.067 29.660 29.762 -0.058 0.000 1.558 17 H HN 0.440 nan 8.280 nan 0.000 0.539 18 M N 2.498 122.049 119.600 -0.081 0.000 2.217 18 M HA 0.026 4.501 4.480 -0.009 0.000 0.352 18 M C -0.108 176.100 176.300 -0.153 0.000 1.376 18 M CA -0.023 55.105 55.300 -0.287 0.000 1.107 18 M CB 0.501 32.677 32.600 -0.706 0.000 1.723 18 M HN -0.133 nan 8.290 nan 0.000 0.461 19 D N 4.323 124.647 120.400 -0.125 0.000 2.441 19 D HA 0.056 4.691 4.640 -0.009 0.000 0.221 19 D C -0.028 176.261 176.300 -0.018 0.000 1.156 19 D CA 0.118 54.117 54.000 -0.002 0.000 0.896 19 D CB 0.112 40.908 40.800 -0.007 0.000 1.028 19 D HN 0.660 nan 8.370 nan 0.000 0.509 20 Y N 1.383 121.655 120.300 -0.046 0.000 2.293 20 Y HA -0.108 4.437 4.550 -0.009 0.000 0.291 20 Y C 1.869 177.744 175.900 -0.042 0.000 1.137 20 Y CA 0.727 58.769 58.100 -0.097 0.000 1.202 20 Y CB 0.079 38.392 38.460 -0.245 0.000 0.990 20 Y HN 0.359 nan 8.280 nan 0.000 0.537 21 D N -0.642 119.859 120.400 0.168 0.000 2.348 21 D HA -0.113 4.521 4.640 -0.009 0.000 0.216 21 D C 1.499 177.827 176.300 0.047 0.000 0.970 21 D CA 1.163 55.224 54.000 0.103 0.000 0.889 21 D CB -0.092 40.763 40.800 0.093 0.000 0.912 21 D HN 0.469 nan 8.370 nan 0.000 0.524 22 D N -0.592 119.820 120.400 0.020 0.000 2.369 22 D HA -0.024 4.610 4.640 -0.009 0.000 0.231 22 D C 1.940 178.217 176.300 -0.038 0.000 0.967 22 D CA 0.181 54.173 54.000 -0.014 0.000 0.905 22 D CB 0.300 41.081 40.800 -0.031 0.000 1.044 22 D HN -0.144 nan 8.370 nan 0.000 0.487 23 I N 1.017 121.545 120.570 -0.070 0.000 2.353 23 I HA 0.033 4.197 4.170 -0.009 0.000 0.248 23 I C 2.435 178.521 176.117 -0.052 0.000 1.119 23 I CA 1.242 62.483 61.300 -0.098 0.000 1.417 23 I CB -1.490 36.398 38.000 -0.186 0.000 1.078 23 I HN 0.171 nan 8.210 nan 0.000 0.421 24 G N 2.249 111.039 108.800 -0.016 0.000 2.433 24 G HA2 -0.160 3.794 3.960 -0.009 0.000 0.216 24 G HA3 -0.160 3.794 3.960 -0.009 0.000 0.216 24 G C -0.486 174.429 174.900 0.025 0.000 1.186 24 G CA 0.570 45.684 45.100 0.024 0.000 0.779 24 G HN 0.303 nan 8.290 nan 0.000 0.543 25 P HA 0.009 nan 4.420 nan 0.000 0.217 25 P C 1.769 179.067 177.300 -0.004 0.000 1.150 25 P CA 1.187 64.295 63.100 0.013 0.000 0.832 25 P CB 0.034 31.740 31.700 0.010 0.000 0.787 26 K N -0.392 119.999 120.400 -0.016 0.000 2.032 26 K HA -0.106 4.209 4.320 -0.009 0.000 0.209 26 K C 2.133 178.720 176.600 -0.023 0.000 1.048 26 K CA 1.676 57.946 56.287 -0.029 0.000 0.927 26 K CB -0.656 31.817 32.500 -0.045 0.000 0.712 26 K HN 0.045 nan 8.250 nan 0.000 0.441 27 A N 1.032 123.845 122.820 -0.012 0.000 1.897 27 A HA -0.116 4.199 4.320 -0.009 0.000 0.215 27 A C 2.027 179.626 177.584 0.025 0.000 1.181 27 A CA 0.968 53.011 52.037 0.009 0.000 0.620 27 A CB -0.371 18.643 19.000 0.024 0.000 0.821 27 A HN 0.208 nan 8.150 nan 0.000 0.443 28 L N -0.309 120.930 121.223 0.027 0.000 2.109 28 L HA -0.012 4.323 4.340 -0.009 0.000 0.207 28 L C 2.486 179.349 176.870 -0.012 0.000 1.086 28 L CA 2.247 57.102 54.840 0.025 0.000 0.760 28 L CB -0.766 41.309 42.059 0.028 0.000 0.910 28 L HN 0.278 nan 8.230 nan 0.000 0.437 29 S N -0.353 115.334 115.700 -0.021 0.000 2.353 29 S HA -0.254 4.210 4.470 -0.009 0.000 0.222 29 S C 2.094 176.668 174.600 -0.044 0.000 1.035 29 S CA 1.660 59.838 58.200 -0.038 0.000 1.025 29 S CB -0.358 62.820 63.200 -0.037 0.000 0.902 29 S HN 0.454 nan 8.310 nan 0.000 0.440 30 R N 0.154 120.632 120.500 -0.038 0.000 2.103 30 R HA -0.159 4.175 4.340 -0.009 0.000 0.242 30 R C 2.684 178.948 176.300 -0.059 0.000 1.142 30 R CA 1.784 57.853 56.100 -0.053 0.000 0.960 30 R CB -0.848 29.429 30.300 -0.038 0.000 0.858 30 R HN 0.511 nan 8.270 nan 0.000 0.439 31 C N 0.448 119.746 119.300 -0.002 0.000 2.413 31 C HA -0.046 4.408 4.460 -0.009 0.000 0.276 31 C C 2.503 177.471 174.990 -0.036 0.000 1.248 31 C CA 0.792 59.838 59.018 0.047 0.000 1.742 31 C CB -1.057 26.738 27.740 0.092 0.000 2.017 31 C HN 0.591 nan 8.230 nan 0.000 0.481 32 L N 0.101 121.299 121.223 -0.042 0.000 2.191 32 L HA -0.098 4.237 4.340 -0.009 0.000 0.212 32 L C 2.342 179.153 176.870 -0.098 0.000 1.103 32 L CA 1.376 56.183 54.840 -0.055 0.000 0.769 32 L CB -0.473 41.568 42.059 -0.030 0.000 0.908 32 L HN 0.414 nan 8.230 nan 0.000 0.438 33 I N -1.375 119.127 120.570 -0.114 0.000 2.385 33 I HA -0.144 4.020 4.170 -0.009 0.000 0.244 33 I C 2.287 178.283 176.117 -0.201 0.000 1.089 33 I CA 0.518 61.743 61.300 -0.125 0.000 1.410 33 I CB -0.027 37.911 38.000 -0.103 0.000 1.117 33 I HN -0.082 nan 8.210 nan 0.000 0.429 34 V N -0.221 119.512 119.914 -0.303 0.000 2.515 34 V HA -0.203 3.911 4.120 -0.009 0.000 0.250 34 V C 0.277 175.896 176.094 -0.792 0.000 1.058 34 V CA 1.407 63.377 62.300 -0.550 0.000 1.064 34 V CB -0.687 30.703 31.823 -0.720 0.000 0.675 34 V HN 0.343 nan 8.190 nan 0.000 0.461 35 Y N -0.896 119.152 120.300 -0.420 0.000 2.562 35 Y HA 0.398 4.939 4.550 -0.016 0.000 0.363 35 Y C -1.998 173.276 175.900 -1.043 0.000 0.991 35 Y CA -3.019 54.462 58.100 -1.032 0.000 1.121 35 Y CB 0.375 38.252 38.460 -0.972 0.000 1.159 35 Y HN 0.211 nan 8.280 nan 0.000 0.651 36 P HA -0.148 nan 4.420 nan 0.000 0.225 36 P C 1.041 178.319 177.300 -0.037 0.000 1.148 36 P CA 1.340 64.352 63.100 -0.147 0.000 0.779 36 P CB -0.132 31.572 31.700 0.008 0.000 0.780 37 W N -0.335 121.021 121.300 0.094 0.000 2.699 37 W HA -0.002 4.661 4.660 0.005 0.000 0.249 37 W C 1.336 177.890 176.519 0.059 0.000 1.280 37 W CA 1.147 58.523 57.345 0.053 0.000 1.345 37 W CB -2.287 27.196 29.460 0.038 0.000 1.128 37 W HN -0.089 nan 8.180 nan 0.000 0.642 38 T N -1.792 112.651 114.554 -0.186 0.000 3.072 38 T HA -0.133 4.212 4.350 -0.009 0.000 0.266 38 T C 1.465 176.247 174.700 0.135 0.000 1.127 38 T CA 1.181 63.300 62.100 0.031 0.000 1.107 38 T CB -0.505 68.358 68.868 -0.008 0.000 0.910 38 T HN 0.428 nan 8.240 nan 0.000 0.513 39 Q N 0.545 120.403 119.800 0.098 0.000 2.439 39 Q HA -0.017 4.317 4.340 -0.009 0.000 0.211 39 Q C 2.341 178.306 176.000 -0.057 0.000 0.978 39 Q CA 0.552 56.433 55.803 0.131 0.000 0.897 39 Q CB -0.338 28.454 28.738 0.090 0.000 0.956 39 Q HN 0.557 nan 8.270 nan 0.000 0.483 40 R N 0.353 120.752 120.500 -0.169 0.000 2.153 40 R HA -0.207 4.128 4.340 -0.009 0.000 0.252 40 R C 1.178 177.058 176.300 -0.701 0.000 1.158 40 R CA 1.512 57.359 56.100 -0.421 0.000 0.975 40 R CB -0.021 29.946 30.300 -0.554 0.000 0.871 40 R HN 0.478 nan 8.270 nan 0.000 0.450 41 H N -2.110 116.638 119.070 -0.537 0.000 2.529 41 H HA 0.039 4.589 4.556 -0.010 0.000 0.277 41 H C -0.134 174.456 175.328 -1.230 0.000 1.004 41 H CA 0.323 55.853 56.048 -0.862 0.000 1.167 41 H CB 0.442 29.585 29.762 -1.032 0.000 1.445 41 H HN 0.145 nan 8.280 nan 0.000 0.554 42 F N 0.597 120.352 119.950 -0.326 0.000 2.881 42 F HA 0.157 4.678 4.527 -0.010 0.000 0.343 42 F C 1.881 177.530 175.800 -0.253 0.000 1.233 42 F CA -0.379 57.237 58.000 -0.639 0.000 1.262 42 F CB 0.507 39.029 39.000 -0.797 0.000 0.980 42 F HN -0.016 nan 8.300 nan 0.000 0.506 43 S N 0.182 115.858 115.700 -0.039 0.000 2.419 43 S HA -0.092 4.373 4.470 -0.009 0.000 0.233 43 S C 2.120 176.802 174.600 0.138 0.000 1.016 43 S CA 1.659 59.886 58.200 0.045 0.000 0.974 43 S CB -0.300 62.897 63.200 -0.005 0.000 0.786 43 S HN 0.473 nan 8.310 nan 0.000 0.492 44 G N -0.978 107.957 108.800 0.225 0.000 3.088 44 G HA2 0.214 4.168 3.960 -0.009 0.000 0.217 44 G HA3 0.214 4.168 3.960 -0.009 0.000 0.217 44 G C 0.582 175.727 174.900 0.408 0.000 1.159 44 G CA -0.239 45.030 45.100 0.282 0.000 0.760 44 G HN 0.504 nan 8.290 nan 0.000 0.550 45 F N 1.490 121.502 119.950 0.103 0.000 2.802 45 F HA 0.319 4.842 4.527 -0.007 0.000 0.300 45 F C 1.810 177.645 175.800 0.058 0.000 1.168 45 F CA 0.125 58.176 58.000 0.085 0.000 1.433 45 F CB -0.093 38.970 39.000 0.105 0.000 1.115 45 F HN 0.311 nan 8.300 nan 0.000 0.582 46 G N 0.188 109.117 108.800 0.214 0.000 2.587 46 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.212 46 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.212 46 G C -0.445 174.541 174.900 0.145 0.000 1.327 46 G CA -0.900 44.281 45.100 0.134 0.000 0.898 46 G HN 0.117 nan 8.290 nan 0.000 0.551 47 N N 0.368 119.140 118.700 0.119 0.000 2.483 47 N HA 0.464 5.199 4.740 -0.009 0.000 0.264 47 N C 0.923 176.464 175.510 0.051 0.000 1.197 47 N CA 0.190 53.320 53.050 0.133 0.000 0.927 47 N CB 0.524 39.114 38.487 0.173 0.000 1.065 47 N HN 0.576 nan 8.380 nan 0.000 0.461 48 L N 2.911 124.167 121.223 0.055 0.000 3.439 48 L HA 0.145 4.479 4.340 -0.009 0.000 0.313 48 L C 0.665 177.525 176.870 -0.017 0.000 1.292 48 L CA -0.341 54.496 54.840 -0.005 0.000 1.020 48 L CB -0.190 41.906 42.059 0.062 0.000 1.424 48 L HN 0.534 nan 8.230 nan 0.000 0.612 49 Y N -0.180 120.141 120.300 0.035 0.000 2.421 49 Y HA 0.125 4.668 4.550 -0.010 0.000 0.292 49 Y C 0.785 176.697 175.900 0.021 0.000 1.136 49 Y CA 0.035 58.152 58.100 0.028 0.000 1.255 49 Y CB -0.535 37.940 38.460 0.025 0.000 0.991 49 Y HN 0.459 nan 8.280 nan 0.000 0.552 50 N N -1.189 117.339 118.700 -0.287 0.000 2.825 50 N HA 0.432 5.166 4.740 -0.009 0.000 0.253 50 N C 0.505 175.907 175.510 -0.179 0.000 1.426 50 N CA -0.445 52.522 53.050 -0.138 0.000 0.851 50 N CB 0.892 39.357 38.487 -0.036 0.000 1.470 50 N HN 0.073 nan 8.380 nan 0.000 0.517 51 A N 0.187 122.947 122.820 -0.101 0.000 1.892 51 A HA -0.268 4.047 4.320 -0.009 0.000 0.218 51 A C 1.676 179.195 177.584 -0.109 0.000 1.188 51 A CA 2.212 54.194 52.037 -0.091 0.000 0.631 51 A CB -1.051 17.911 19.000 -0.064 0.000 0.822 51 A HN 0.864 nan 8.150 nan 0.000 0.447 52 E N 0.663 120.794 120.200 -0.114 0.000 2.153 52 E HA -0.134 4.211 4.350 -0.009 0.000 0.194 52 E C 1.962 178.472 176.600 -0.150 0.000 0.988 52 E CA 1.453 57.789 56.400 -0.106 0.000 0.811 52 E CB -0.505 29.150 29.700 -0.075 0.000 0.746 52 E HN 0.488 nan 8.360 nan 0.000 0.466 53 A N 1.387 124.046 122.820 -0.269 0.000 1.930 53 A HA -0.052 4.262 4.320 -0.009 0.000 0.217 53 A C 2.377 179.868 177.584 -0.155 0.000 1.175 53 A CA 1.290 53.154 52.037 -0.288 0.000 0.627 53 A CB -0.522 18.125 19.000 -0.588 0.000 0.815 53 A HN 0.299 nan 8.150 nan 0.000 0.443 54 I N -0.427 120.061 120.570 -0.137 0.000 2.233 54 I HA -0.207 3.957 4.170 -0.009 0.000 0.243 54 I C 2.143 178.226 176.117 -0.057 0.000 1.093 54 I CA 1.201 62.457 61.300 -0.074 0.000 1.380 54 I CB -0.297 37.661 38.000 -0.069 0.000 1.067 54 I HN 0.247 nan 8.210 nan 0.000 0.413 55 I N 0.751 121.282 120.570 -0.064 0.000 2.454 55 I HA -0.182 3.982 4.170 -0.009 0.000 0.254 55 I C 2.286 178.378 176.117 -0.042 0.000 1.156 55 I CA 1.445 62.716 61.300 -0.048 0.000 1.433 55 I CB -0.601 37.370 38.000 -0.049 0.000 1.082 55 I HN 0.257 nan 8.210 nan 0.000 0.432 56 G N 0.061 108.831 108.800 -0.050 0.000 3.042 56 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.212 56 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.212 56 G C 0.554 175.435 174.900 -0.032 0.000 1.166 56 G CA -0.202 44.875 45.100 -0.039 0.000 0.767 56 G HN 0.216 nan 8.290 nan 0.000 0.546 57 N N 1.215 119.897 118.700 -0.030 0.000 2.406 57 N HA 0.335 5.069 4.740 -0.009 0.000 0.251 57 N C 1.390 176.883 175.510 -0.028 0.000 1.069 57 N CA 0.227 53.265 53.050 -0.019 0.000 0.947 57 N CB 1.573 40.064 38.487 0.006 0.000 1.111 57 N HN -0.023 nan 8.380 nan 0.000 0.497 58 A N 4.698 127.493 122.820 -0.041 0.000 1.972 58 A HA -0.164 4.150 4.320 -0.009 0.000 0.219 58 A C 1.833 179.363 177.584 -0.090 0.000 1.169 58 A CA 1.064 53.071 52.037 -0.050 0.000 0.635 58 A CB -0.200 18.773 19.000 -0.046 0.000 0.810 58 A HN 0.772 nan 8.150 nan 0.000 0.446 59 N N 0.243 118.842 118.700 -0.168 0.000 2.106 59 N HA -0.113 4.621 4.740 -0.009 0.000 0.188 59 N C 1.755 177.108 175.510 -0.262 0.000 1.029 59 N CA 1.612 54.428 53.050 -0.391 0.000 0.848 59 N CB -0.562 37.465 38.487 -0.767 0.000 1.007 59 N HN 0.256 nan 8.380 nan 0.000 0.423 60 V N 2.157 122.064 119.914 -0.012 0.000 2.380 60 V HA -0.244 3.870 4.120 -0.009 0.000 0.251 60 V C 2.519 178.650 176.094 0.062 0.000 1.063 60 V CA 1.811 64.181 62.300 0.116 0.000 1.055 60 V CB -0.951 30.899 31.823 0.045 0.000 0.657 60 V HN 0.294 nan 8.190 nan 0.000 0.455 61 A N 0.065 122.896 122.820 0.017 0.000 1.858 61 A HA -0.143 4.172 4.320 -0.009 0.000 0.216 61 A C 2.425 180.037 177.584 0.048 0.000 1.190 61 A CA 2.191 54.241 52.037 0.023 0.000 0.617 61 A CB -0.868 18.134 19.000 0.004 0.000 0.827 61 A HN 0.593 nan 8.150 nan 0.000 0.443 62 A N -1.594 121.247 122.820 0.035 0.000 2.015 62 A HA -0.122 4.193 4.320 -0.009 0.000 0.219 62 A C 1.978 179.633 177.584 0.119 0.000 1.163 62 A CA 1.991 54.062 52.037 0.057 0.000 0.646 62 A CB -0.754 18.257 19.000 0.019 0.000 0.806 62 A HN 0.759 nan 8.150 nan 0.000 0.448 63 H N -0.564 118.553 119.070 0.079 0.000 2.395 63 H HA 0.065 4.615 4.556 -0.010 0.000 0.299 63 H C 2.151 177.560 175.328 0.135 0.000 1.070 63 H CA 1.507 57.654 56.048 0.165 0.000 1.356 63 H CB -0.318 29.623 29.762 0.299 0.000 1.401 63 H HN 0.352 nan 8.280 nan 0.000 0.524 64 G N 0.305 109.174 108.800 0.115 0.000 2.432 64 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.219 64 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.219 64 G C 1.676 176.612 174.900 0.061 0.000 1.135 64 G CA 0.991 46.132 45.100 0.068 0.000 0.767 64 G HN 0.445 nan 8.290 nan 0.000 0.550 65 I N 0.123 120.741 120.570 0.080 0.000 2.252 65 I HA -0.109 4.055 4.170 -0.009 0.000 0.245 65 I C 2.682 178.898 176.117 0.165 0.000 1.102 65 I CA 1.276 62.656 61.300 0.132 0.000 1.385 65 I CB -0.159 37.930 38.000 0.149 0.000 1.064 65 I HN 0.125 nan 8.210 nan 0.000 0.414 66 K N 0.937 121.390 120.400 0.087 0.000 2.026 66 K HA -0.164 4.150 4.320 -0.009 0.000 0.208 66 K C 2.120 178.750 176.600 0.050 0.000 1.048 66 K CA 1.525 57.849 56.287 0.061 0.000 0.929 66 K CB -0.012 32.461 32.500 -0.045 0.000 0.713 66 K HN 0.081 nan 8.250 nan 0.000 0.439 67 V N 1.516 121.394 119.914 -0.059 0.000 2.343 67 V HA -0.250 3.865 4.120 -0.009 0.000 0.247 67 V C 2.291 178.463 176.094 0.130 0.000 1.051 67 V CA 1.411 63.729 62.300 0.029 0.000 1.036 67 V CB -0.405 31.440 31.823 0.038 0.000 0.654 67 V HN 0.332 nan 8.190 nan 0.000 0.451 68 L N -0.598 120.715 121.223 0.149 0.000 2.046 68 L HA -0.140 4.195 4.340 -0.009 0.000 0.208 68 L C 2.427 179.496 176.870 0.331 0.000 1.077 68 L CA 1.956 56.928 54.840 0.220 0.000 0.747 68 L CB -0.986 41.174 42.059 0.169 0.000 0.896 68 L HN 0.372 nan 8.230 nan 0.000 0.432 69 H N -1.000 118.264 119.070 0.322 0.000 2.521 69 H HA 0.050 4.600 4.556 -0.009 0.000 0.286 69 H C 1.980 177.399 175.328 0.151 0.000 1.034 69 H CA 0.892 57.054 56.048 0.191 0.000 1.278 69 H CB -0.237 29.511 29.762 -0.023 0.000 1.386 69 H HN 0.448 nan 8.280 nan 0.000 0.567 70 G N 0.310 109.267 108.800 0.263 0.000 2.509 70 G HA2 -0.134 3.820 3.960 -0.009 0.000 0.218 70 G HA3 -0.134 3.820 3.960 -0.009 0.000 0.218 70 G C 1.780 176.850 174.900 0.284 0.000 1.124 70 G CA 0.031 45.264 45.100 0.221 0.000 0.776 70 G HN 0.308 nan 8.290 nan 0.000 0.547 71 L N 0.320 121.718 121.223 0.293 0.000 2.313 71 L HA 0.018 4.352 4.340 -0.009 0.000 0.214 71 L C 2.158 179.141 176.870 0.188 0.000 1.119 71 L CA 0.458 55.478 54.840 0.299 0.000 0.809 71 L CB -0.251 42.038 42.059 0.382 0.000 0.933 71 L HN 0.043 nan 8.230 nan 0.000 0.449 72 D N 0.666 121.151 120.400 0.141 0.000 2.158 72 D HA -0.223 4.411 4.640 -0.009 0.000 0.197 72 D C 2.199 178.494 176.300 -0.009 0.000 0.995 72 D CA 1.292 55.312 54.000 0.033 0.000 0.846 72 D CB -0.181 40.688 40.800 0.114 0.000 0.941 72 D HN 0.425 nan 8.370 nan 0.000 0.456 73 R N 0.427 120.931 120.500 0.007 0.000 2.115 73 R HA -0.007 4.328 4.340 -0.009 0.000 0.230 73 R C 2.204 178.496 176.300 -0.013 0.000 1.111 73 R CA 1.606 57.662 56.100 -0.075 0.000 0.976 73 R CB -0.826 29.338 30.300 -0.227 0.000 0.870 73 R HN 0.174 nan 8.270 nan 0.000 0.445 74 G N 1.026 109.935 108.800 0.182 0.000 2.430 74 G HA2 -0.088 3.866 3.960 -0.009 0.000 0.216 74 G HA3 -0.088 3.866 3.960 -0.009 0.000 0.216 74 G C 1.484 176.516 174.900 0.221 0.000 1.146 74 G CA 0.465 45.769 45.100 0.340 0.000 0.793 74 G HN 0.151 nan 8.290 nan 0.000 0.537 75 V N 0.592 120.513 119.914 0.012 0.000 2.392 75 V HA -0.125 3.989 4.120 -0.009 0.000 0.249 75 V C 2.476 178.465 176.094 -0.176 0.000 1.059 75 V CA 2.025 64.137 62.300 -0.314 0.000 1.051 75 V CB -0.302 31.187 31.823 -0.556 0.000 0.658 75 V HN 0.337 nan 8.190 nan 0.000 0.455 76 K N -0.107 120.233 120.400 -0.100 0.000 2.487 76 K HA 0.079 4.393 4.320 -0.009 0.000 0.192 76 K C 0.406 176.979 176.600 -0.045 0.000 1.027 76 K CA 0.314 56.557 56.287 -0.073 0.000 1.054 76 K CB 0.095 32.559 32.500 -0.061 0.000 0.824 76 K HN 0.472 nan 8.250 nan 0.000 0.510 77 N N 0.221 118.908 118.700 -0.020 0.000 2.581 77 N HA 0.049 4.783 4.740 -0.009 0.000 0.274 77 N C 0.226 175.776 175.510 0.067 0.000 1.629 77 N CA 0.014 53.073 53.050 0.016 0.000 0.884 77 N CB 0.575 39.071 38.487 0.014 0.000 1.423 77 N HN 0.070 nan 8.380 nan 0.000 0.507 78 M N -0.320 119.295 119.600 0.026 0.000 2.346 78 M HA -0.106 4.369 4.480 -0.009 0.000 0.263 78 M C 0.264 176.747 176.300 0.306 0.000 1.064 78 M CA 1.564 56.893 55.300 0.048 0.000 1.083 78 M CB -0.106 32.315 32.600 -0.298 0.000 1.399 78 M HN 0.059 nan 8.290 nan 0.000 0.435 79 D N -0.723 119.809 120.400 0.220 0.000 2.369 79 D HA 0.048 4.683 4.640 -0.009 0.000 0.211 79 D C 0.423 176.823 176.300 0.167 0.000 1.077 79 D CA 0.417 54.563 54.000 0.244 0.000 0.842 79 D CB 0.033 40.938 40.800 0.175 0.000 0.947 79 D HN 0.234 nan 8.370 nan 0.000 0.509 80 N N 0.375 119.162 118.700 0.146 0.000 2.517 80 N HA 0.202 4.936 4.740 -0.009 0.000 0.285 80 N C 0.973 176.555 175.510 0.121 0.000 1.528 80 N CA -0.037 53.076 53.050 0.105 0.000 0.892 80 N CB 0.216 38.742 38.487 0.064 0.000 1.356 80 N HN -0.051 nan 8.380 nan 0.000 0.495 81 I N -0.160 120.516 120.570 0.177 0.000 2.252 81 I HA -0.148 4.017 4.170 -0.009 0.000 0.245 81 I C 2.280 178.537 176.117 0.233 0.000 1.102 81 I CA 1.031 62.476 61.300 0.242 0.000 1.385 81 I CB -0.122 38.025 38.000 0.245 0.000 1.064 81 I HN 0.249 nan 8.210 nan 0.000 0.414 82 A N 0.926 123.826 122.820 0.134 0.000 1.892 82 A HA -0.258 4.056 4.320 -0.009 0.000 0.218 82 A C 2.526 180.173 177.584 0.105 0.000 1.188 82 A CA 2.282 54.379 52.037 0.100 0.000 0.631 82 A CB -0.929 18.106 19.000 0.058 0.000 0.822 82 A HN 0.447 nan 8.150 nan 0.000 0.447 83 A N -1.494 121.375 122.820 0.081 0.000 1.873 83 A HA -0.040 4.275 4.320 -0.009 0.000 0.215 83 A C 2.288 179.892 177.584 0.032 0.000 1.186 83 A CA 2.170 54.239 52.037 0.053 0.000 0.616 83 A CB -1.329 17.694 19.000 0.037 0.000 0.823 83 A HN 0.419 nan 8.150 nan 0.000 0.442 84 T N -1.194 113.368 114.554 0.012 0.000 2.737 84 T HA -0.179 4.165 4.350 -0.009 0.000 0.269 84 T C 1.271 175.830 174.700 -0.234 0.000 1.040 84 T CA 1.820 63.849 62.100 -0.119 0.000 1.142 84 T CB -0.417 68.349 68.868 -0.172 0.000 0.861 84 T HN 0.573 nan 8.240 nan 0.000 0.456 85 Y N 0.370 120.657 120.300 -0.021 0.000 2.466 85 Y HA 0.478 5.023 4.550 -0.008 0.000 0.272 85 Y C 2.143 178.031 175.900 -0.020 0.000 1.169 85 Y CA -0.420 57.657 58.100 -0.038 0.000 1.285 85 Y CB -0.366 38.042 38.460 -0.086 0.000 1.078 85 Y HN 0.172 nan 8.280 nan 0.000 0.523 86 A N 0.028 122.903 122.820 0.092 0.000 1.940 86 A HA -0.205 4.109 4.320 -0.009 0.000 0.219 86 A C 1.807 179.429 177.584 0.064 0.000 1.176 86 A CA 2.234 54.318 52.037 0.078 0.000 0.631 86 A CB -0.399 18.637 19.000 0.060 0.000 0.814 86 A HN 0.289 nan 8.150 nan 0.000 0.446 87 D N -0.284 120.140 120.400 0.040 0.000 2.149 87 D HA -0.039 4.596 4.640 -0.009 0.000 0.201 87 D C 1.884 178.223 176.300 0.065 0.000 0.972 87 D CA 0.616 54.637 54.000 0.035 0.000 0.835 87 D CB -0.275 40.531 40.800 0.010 0.000 0.966 87 D HN 0.412 nan 8.370 nan 0.000 0.476 88 L N 0.286 121.568 121.223 0.098 0.000 2.131 88 L HA -0.160 4.175 4.340 -0.009 0.000 0.210 88 L C 2.425 179.444 176.870 0.249 0.000 1.092 88 L CA 0.847 55.804 54.840 0.196 0.000 0.759 88 L CB -0.246 41.948 42.059 0.225 0.000 0.903 88 L HN 0.034 nan 8.230 nan 0.000 0.435 89 S N -0.912 114.878 115.700 0.150 0.000 2.355 89 S HA -0.193 4.272 4.470 -0.009 0.000 0.222 89 S C 1.974 176.605 174.600 0.051 0.000 1.031 89 S CA 2.015 60.300 58.200 0.143 0.000 0.993 89 S CB -0.159 63.112 63.200 0.119 0.000 0.859 89 S HN 0.397 nan 8.310 nan 0.000 0.453 90 T N 2.635 117.199 114.554 0.016 0.000 2.759 90 T HA -0.082 4.263 4.350 -0.009 0.000 0.269 90 T C 1.667 176.323 174.700 -0.073 0.000 1.042 90 T CA 1.469 63.538 62.100 -0.051 0.000 1.140 90 T CB -0.491 68.376 68.868 -0.003 0.000 0.864 90 T HN 0.337 nan 8.240 nan 0.000 0.455 91 L N 0.431 121.650 121.223 -0.007 0.000 1.994 91 L HA -0.069 4.266 4.340 -0.009 0.000 0.208 91 L C 2.217 179.017 176.870 -0.116 0.000 1.071 91 L CA 1.980 56.785 54.840 -0.058 0.000 0.745 91 L CB -0.646 41.391 42.059 -0.037 0.000 0.892 91 L HN 0.267 nan 8.230 nan 0.000 0.431 92 H N -1.638 117.422 119.070 -0.018 0.000 2.387 92 H HA -0.122 4.429 4.556 -0.009 0.000 0.299 92 H C 2.505 177.777 175.328 -0.094 0.000 1.090 92 H CA 1.691 57.775 56.048 0.059 0.000 1.332 92 H CB -0.120 29.864 29.762 0.370 0.000 1.386 92 H HN 0.447 nan 8.280 nan 0.000 0.516 93 S N -0.052 115.459 115.700 -0.316 0.000 2.348 93 S HA -0.103 4.362 4.470 -0.009 0.000 0.219 93 S C 1.814 176.201 174.600 -0.354 0.000 1.033 93 S CA 1.147 58.936 58.200 -0.685 0.000 0.974 93 S CB 0.077 62.462 63.200 -1.357 0.000 0.868 93 S HN 0.507 nan 8.310 nan 0.000 0.459 94 E N -0.362 119.651 120.200 -0.311 0.000 2.318 94 E HA 0.082 4.426 4.350 -0.009 0.000 0.193 94 E C 1.769 178.091 176.600 -0.462 0.000 0.998 94 E CA 0.385 56.632 56.400 -0.254 0.000 0.859 94 E CB 0.189 29.821 29.700 -0.113 0.000 0.812 94 E HN 0.252 nan 8.360 nan 0.000 0.492 95 K N 0.223 120.362 120.400 -0.436 0.000 2.329 95 K HA 0.185 4.500 4.320 -0.009 0.000 0.198 95 K C 1.937 178.286 176.600 -0.418 0.000 1.085 95 K CA 0.352 56.422 56.287 -0.362 0.000 0.961 95 K CB 0.440 32.832 32.500 -0.181 0.000 0.971 95 K HN 0.102 nan 8.250 nan 0.000 0.502 96 L N 0.257 121.249 121.223 -0.384 0.000 2.513 96 L HA 0.136 4.471 4.340 -0.009 0.000 0.222 96 L C -0.224 176.601 176.870 -0.075 0.000 1.096 96 L CA 0.006 54.718 54.840 -0.213 0.000 0.857 96 L CB -0.371 41.542 42.059 -0.243 0.000 1.026 96 L HN 0.285 nan 8.230 nan 0.000 0.469 97 H N -0.260 118.835 119.070 0.042 0.000 2.626 97 H HA -0.115 4.435 4.556 -0.010 0.000 0.317 97 H C -0.181 175.254 175.328 0.178 0.000 1.140 97 H CA 0.169 56.281 56.048 0.108 0.000 1.134 97 H CB -1.998 27.823 29.762 0.098 0.000 1.486 97 H HN 0.058 nan 8.280 nan 0.000 0.417 98 V N 1.435 121.425 119.914 0.126 0.000 2.461 98 V HA 0.003 4.118 4.120 -0.009 0.000 0.275 98 V C 1.122 177.214 176.094 -0.004 0.000 1.047 98 V CA -0.501 61.736 62.300 -0.105 0.000 0.955 98 V CB 1.701 33.330 31.823 -0.323 0.000 0.988 98 V HN 0.308 nan 8.190 nan 0.000 0.471 99 D N 8.583 128.976 120.400 -0.011 0.000 2.451 99 D HA 0.027 4.661 4.640 -0.009 0.000 0.254 99 D C -1.079 174.934 176.300 -0.479 0.000 1.204 99 D CA -1.559 52.357 54.000 -0.139 0.000 0.896 99 D CB 1.564 42.342 40.800 -0.036 0.000 1.136 99 D HN 0.292 nan 8.370 nan 0.000 0.499 100 P HA -0.129 nan 4.420 nan 0.000 0.225 100 P C 0.840 177.819 177.300 -0.534 0.000 1.148 100 P CA 0.602 63.139 63.100 -0.938 0.000 0.779 100 P CB 0.364 31.622 31.700 -0.738 0.000 0.780 101 D N 0.406 120.611 120.400 -0.324 0.000 2.218 101 D HA -0.152 4.482 4.640 -0.009 0.000 0.204 101 D C 1.651 177.858 176.300 -0.154 0.000 0.976 101 D CA 1.119 55.015 54.000 -0.174 0.000 0.853 101 D CB -0.642 40.096 40.800 -0.104 0.000 0.939 101 D HN 0.176 nan 8.370 nan 0.000 0.481 102 N N -1.220 117.347 118.700 -0.222 0.000 2.381 102 N HA -0.113 4.622 4.740 -0.009 0.000 0.182 102 N C 0.971 176.425 175.510 -0.093 0.000 1.025 102 N CA 0.294 53.262 53.050 -0.137 0.000 0.888 102 N CB -0.054 38.369 38.487 -0.105 0.000 0.965 102 N HN 0.161 nan 8.380 nan 0.000 0.438 103 F N 1.603 121.511 119.950 -0.069 0.000 2.171 103 F HA -0.074 4.449 4.527 -0.007 0.000 0.300 103 F C 2.123 177.864 175.800 -0.098 0.000 1.090 103 F CA 0.869 58.811 58.000 -0.097 0.000 1.293 103 F CB -0.403 38.505 39.000 -0.153 0.000 1.013 103 F HN -0.061 nan 8.300 nan 0.000 0.486 104 K N 0.031 120.467 120.400 0.061 0.000 2.103 104 K HA -0.052 4.263 4.320 -0.009 0.000 0.204 104 K C 2.083 178.658 176.600 -0.041 0.000 1.052 104 K CA 0.888 57.172 56.287 -0.004 0.000 0.945 104 K CB -0.324 32.155 32.500 -0.035 0.000 0.722 104 K HN 0.270 nan 8.250 nan 0.000 0.443 105 L N 0.576 121.734 121.223 -0.109 0.000 2.056 105 L HA -0.169 4.166 4.340 -0.009 0.000 0.207 105 L C 2.377 179.225 176.870 -0.037 0.000 1.078 105 L CA 0.537 55.229 54.840 -0.247 0.000 0.749 105 L CB -0.413 41.311 42.059 -0.558 0.000 0.901 105 L HN 0.142 nan 8.230 nan 0.000 0.433 106 L N -0.634 120.607 121.223 0.029 0.000 2.083 106 L HA -0.152 4.183 4.340 -0.009 0.000 0.209 106 L C 2.565 179.491 176.870 0.093 0.000 1.083 106 L CA 1.607 56.504 54.840 0.095 0.000 0.752 106 L CB -0.471 41.669 42.059 0.134 0.000 0.899 106 L HN 0.076 nan 8.230 nan 0.000 0.433 107 S N -0.192 115.547 115.700 0.066 0.000 2.359 107 S HA -0.194 4.271 4.470 -0.009 0.000 0.224 107 S C 1.567 176.221 174.600 0.091 0.000 1.035 107 S CA 1.535 59.764 58.200 0.050 0.000 1.018 107 S CB -0.456 62.738 63.200 -0.010 0.000 0.876 107 S HN 0.560 nan 8.310 nan 0.000 0.448 108 D N 0.548 121.002 120.400 0.090 0.000 2.178 108 D HA -0.026 4.609 4.640 -0.009 0.000 0.202 108 D C 1.975 178.358 176.300 0.138 0.000 0.974 108 D CA 0.626 54.701 54.000 0.125 0.000 0.841 108 D CB -0.449 40.425 40.800 0.124 0.000 0.953 108 D HN 0.359 nan 8.370 nan 0.000 0.478 109 C N 0.390 119.775 119.300 0.141 0.000 2.440 109 C HA -0.006 4.448 4.460 -0.009 0.000 0.278 109 C C 2.825 177.859 174.990 0.074 0.000 1.295 109 C CA -0.082 59.000 59.018 0.107 0.000 1.738 109 C CB -0.841 26.969 27.740 0.118 0.000 1.987 109 C HN 0.328 nan 8.230 nan 0.000 0.492 110 I N 0.588 121.224 120.570 0.109 0.000 2.179 110 I HA -0.201 3.964 4.170 -0.009 0.000 0.242 110 I C 2.571 178.763 176.117 0.125 0.000 1.088 110 I CA 1.644 63.017 61.300 0.121 0.000 1.357 110 I CB -0.881 37.241 38.000 0.205 0.000 1.051 110 I HN 0.295 nan 8.210 nan 0.000 0.409 111 T N 1.206 115.906 114.554 0.243 0.000 2.684 111 T HA -0.172 4.173 4.350 -0.009 0.000 0.267 111 T C 1.906 176.550 174.700 -0.094 0.000 1.036 111 T CA 1.582 63.807 62.100 0.208 0.000 1.148 111 T CB -0.306 68.770 68.868 0.347 0.000 0.863 111 T HN 0.239 nan 8.240 nan 0.000 0.436 112 I N 0.533 121.091 120.570 -0.019 0.000 2.394 112 I HA -0.114 4.050 4.170 -0.009 0.000 0.251 112 I C 2.327 178.355 176.117 -0.149 0.000 1.136 112 I CA 0.665 61.921 61.300 -0.073 0.000 1.425 112 I CB -0.182 37.816 38.000 -0.004 0.000 1.079 112 I HN 0.099 nan 8.210 nan 0.000 0.425 113 V N 0.316 120.150 119.914 -0.133 0.000 2.379 113 V HA -0.232 3.883 4.120 -0.009 0.000 0.245 113 V C 2.300 178.237 176.094 -0.262 0.000 1.044 113 V CA 1.330 63.536 62.300 -0.156 0.000 1.036 113 V CB -0.399 31.361 31.823 -0.105 0.000 0.664 113 V HN 0.339 nan 8.190 nan 0.000 0.453 114 L N 1.024 122.027 121.223 -0.366 0.000 2.083 114 L HA -0.084 4.251 4.340 -0.009 0.000 0.209 114 L C 2.430 178.877 176.870 -0.705 0.000 1.083 114 L CA 2.285 56.793 54.840 -0.554 0.000 0.752 114 L CB -0.921 40.679 42.059 -0.766 0.000 0.899 114 L HN 0.234 nan 8.230 nan 0.000 0.433 115 A N -0.612 121.678 122.820 -0.884 0.000 1.933 115 A HA -0.111 4.203 4.320 -0.009 0.000 0.218 115 A C 2.449 179.844 177.584 -0.316 0.000 1.175 115 A CA 1.757 53.315 52.037 -0.798 0.000 0.628 115 A CB -1.064 17.611 19.000 -0.541 0.000 0.814 115 A HN 0.558 nan 8.150 nan 0.000 0.444 116 A N -0.145 122.531 122.820 -0.241 0.000 1.898 116 A HA -0.116 4.198 4.320 -0.009 0.000 0.216 116 A C 2.070 179.572 177.584 -0.136 0.000 1.181 116 A CA 2.261 54.214 52.037 -0.141 0.000 0.620 116 A CB -0.386 18.545 19.000 -0.114 0.000 0.819 116 A HN 0.472 nan 8.150 nan 0.000 0.442 117 K N -0.224 120.067 120.400 -0.182 0.000 2.026 117 K HA 0.006 4.321 4.320 -0.009 0.000 0.208 117 K C 1.872 178.392 176.600 -0.134 0.000 1.048 117 K CA 1.993 58.188 56.287 -0.154 0.000 0.929 117 K CB -0.380 32.010 32.500 -0.184 0.000 0.713 117 K HN 0.453 nan 8.250 nan 0.000 0.439 118 M N -0.286 119.215 119.600 -0.164 0.000 2.419 118 M HA 0.094 4.569 4.480 -0.009 0.000 0.264 118 M C 1.301 177.592 176.300 -0.015 0.000 1.082 118 M CA 0.780 56.028 55.300 -0.088 0.000 1.119 118 M CB -0.393 32.172 32.600 -0.058 0.000 1.398 118 M HN 0.455 nan 8.290 nan 0.000 0.453 119 G N 0.531 109.322 108.800 -0.016 0.000 2.611 119 G HA2 -0.426 3.528 3.960 -0.009 0.000 0.301 119 G HA3 -0.426 3.528 3.960 -0.009 0.000 0.301 119 G C 0.417 175.386 174.900 0.116 0.000 1.233 119 G CA 0.982 46.109 45.100 0.046 0.000 0.993 119 G HN 0.544 nan 8.290 nan 0.000 0.553 120 H N 1.356 120.438 119.070 0.019 0.000 2.457 120 H HA 0.185 4.736 4.556 -0.009 0.000 0.297 120 H C 2.787 178.130 175.328 0.026 0.000 1.092 120 H CA 2.806 58.867 56.048 0.022 0.000 1.309 120 H CB -0.528 29.235 29.762 0.003 0.000 1.382 120 H HN 0.855 nan 8.280 nan 0.000 0.535 121 A N -0.346 122.478 122.820 0.006 0.000 2.119 121 A HA -0.042 4.272 4.320 -0.009 0.000 0.217 121 A C 0.979 178.560 177.584 -0.006 0.000 1.153 121 A CA 0.096 52.106 52.037 -0.044 0.000 0.692 121 A CB -0.770 18.218 19.000 -0.020 0.000 0.799 121 A HN 0.407 nan 8.150 nan 0.000 0.458 122 F N 3.276 123.152 119.950 -0.123 0.000 2.659 122 F HA 0.209 4.729 4.527 -0.010 0.000 0.360 122 F C 1.266 177.007 175.800 -0.098 0.000 1.218 122 F CA -0.260 57.672 58.000 -0.113 0.000 1.317 122 F CB -0.854 38.083 39.000 -0.105 0.000 1.697 122 F HN 0.183 nan 8.300 nan 0.000 0.637 123 T N -0.287 114.107 114.554 -0.268 0.000 2.701 123 T HA 0.319 4.664 4.350 -0.009 0.000 0.303 123 T C 1.588 176.097 174.700 -0.318 0.000 1.030 123 T CA -0.220 61.727 62.100 -0.256 0.000 1.010 123 T CB 1.031 69.778 68.868 -0.201 0.000 1.007 123 T HN 0.427 nan 8.240 nan 0.000 0.532 124 A N -0.129 122.573 122.820 -0.196 0.000 1.908 124 A HA -0.105 4.209 4.320 -0.009 0.000 0.218 124 A C 2.353 179.834 177.584 -0.172 0.000 1.181 124 A CA 1.963 53.901 52.037 -0.164 0.000 0.627 124 A CB -1.189 17.761 19.000 -0.083 0.000 0.818 124 A HN 1.032 nan 8.150 nan 0.000 0.445 125 E N -0.779 119.337 120.200 -0.140 0.000 2.077 125 E HA -0.164 4.180 4.350 -0.009 0.000 0.193 125 E C 2.024 178.553 176.600 -0.119 0.000 0.989 125 E CA 1.691 58.033 56.400 -0.096 0.000 0.800 125 E CB -0.150 29.508 29.700 -0.070 0.000 0.746 125 E HN 0.611 nan 8.360 nan 0.000 0.452 126 T N 0.844 115.272 114.554 -0.211 0.000 2.684 126 T HA -0.263 4.081 4.350 -0.009 0.000 0.267 126 T C 1.841 176.337 174.700 -0.339 0.000 1.036 126 T CA 1.655 63.602 62.100 -0.255 0.000 1.148 126 T CB -0.325 68.318 68.868 -0.376 0.000 0.863 126 T HN 0.293 nan 8.240 nan 0.000 0.436 127 Q N 0.588 119.993 119.800 -0.658 0.000 2.084 127 Q HA -0.109 4.225 4.340 -0.009 0.000 0.202 127 Q C 2.586 178.569 176.000 -0.028 0.000 0.978 127 Q CA 1.750 57.258 55.803 -0.493 0.000 0.844 127 Q CB -0.575 27.884 28.738 -0.464 0.000 0.898 127 Q HN 0.587 nan 8.270 nan 0.000 0.426 128 G N 0.240 109.019 108.800 -0.035 0.000 2.421 128 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.216 128 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.216 128 G C 1.456 176.431 174.900 0.125 0.000 1.171 128 G CA 0.903 46.030 45.100 0.045 0.000 0.775 128 G HN 0.503 nan 8.290 nan 0.000 0.543 129 A N 0.249 123.150 122.820 0.136 0.000 1.898 129 A HA 0.096 4.410 4.320 -0.009 0.000 0.216 129 A C 2.186 179.967 177.584 0.328 0.000 1.181 129 A CA 1.563 53.741 52.037 0.235 0.000 0.620 129 A CB -0.552 18.553 19.000 0.175 0.000 0.819 129 A HN 0.358 nan 8.150 nan 0.000 0.442 130 F N 0.664 120.716 119.950 0.170 0.000 2.113 130 F HA -0.163 4.358 4.527 -0.010 0.000 0.297 130 F C 2.520 178.505 175.800 0.309 0.000 1.103 130 F CA 2.105 60.266 58.000 0.269 0.000 1.248 130 F CB -0.514 38.656 39.000 0.282 0.000 0.999 130 F HN 0.305 nan 8.300 nan 0.000 0.475 131 Q N 0.091 120.021 119.800 0.216 0.000 2.096 131 Q HA -0.275 4.059 4.340 -0.009 0.000 0.204 131 Q C 2.302 178.337 176.000 0.059 0.000 0.982 131 Q CA 1.986 57.838 55.803 0.081 0.000 0.850 131 Q CB -0.306 28.510 28.738 0.130 0.000 0.901 131 Q HN 0.442 nan 8.270 nan 0.000 0.422 132 K N 0.295 120.787 120.400 0.153 0.000 2.026 132 K HA -0.205 4.109 4.320 -0.009 0.000 0.208 132 K C 1.899 178.668 176.600 0.283 0.000 1.048 132 K CA 1.339 57.734 56.287 0.179 0.000 0.929 132 K CB -0.267 32.375 32.500 0.237 0.000 0.713 132 K HN 0.109 nan 8.250 nan 0.000 0.439 133 F N 1.712 121.815 119.950 0.256 0.000 2.095 133 F HA -0.155 4.367 4.527 -0.008 0.000 0.298 133 F C 1.654 177.449 175.800 -0.009 0.000 1.104 133 F CA 1.449 59.575 58.000 0.211 0.000 1.232 133 F CB -0.236 38.789 39.000 0.042 0.000 0.987 133 F HN -0.007 nan 8.300 nan 0.000 0.475 134 L N -0.222 120.836 121.223 -0.276 0.000 2.141 134 L HA -0.150 4.184 4.340 -0.009 0.000 0.209 134 L C 2.753 179.432 176.870 -0.318 0.000 1.094 134 L CA 1.000 55.579 54.840 -0.435 0.000 0.763 134 L CB -1.121 40.718 42.059 -0.368 0.000 0.908 134 L HN 0.266 nan 8.230 nan 0.000 0.437 135 A N -0.421 122.292 122.820 -0.178 0.000 1.930 135 A HA -0.120 4.194 4.320 -0.009 0.000 0.217 135 A C 2.304 179.789 177.584 -0.165 0.000 1.175 135 A CA 1.463 53.419 52.037 -0.134 0.000 0.627 135 A CB -0.628 18.329 19.000 -0.071 0.000 0.815 135 A HN 0.195 nan 8.150 nan 0.000 0.443 136 V N -0.485 119.334 119.914 -0.158 0.000 2.427 136 V HA -0.186 3.929 4.120 -0.009 0.000 0.248 136 V C 2.549 178.490 176.094 -0.256 0.000 1.051 136 V CA 1.772 63.988 62.300 -0.140 0.000 1.048 136 V CB -0.520 31.318 31.823 0.024 0.000 0.666 136 V HN 0.371 nan 8.190 nan 0.000 0.456 137 V N -0.329 119.303 119.914 -0.471 0.000 2.295 137 V HA -0.211 3.903 4.120 -0.009 0.000 0.246 137 V C 2.432 178.168 176.094 -0.597 0.000 1.049 137 V CA 1.894 63.771 62.300 -0.705 0.000 1.024 137 V CB -0.377 30.890 31.823 -0.927 0.000 0.648 137 V HN 0.398 nan 8.190 nan 0.000 0.447 138 V N -0.324 119.334 119.914 -0.427 0.000 2.343 138 V HA -0.275 3.839 4.120 -0.009 0.000 0.247 138 V C 2.693 178.656 176.094 -0.218 0.000 1.051 138 V CA 2.348 64.463 62.300 -0.310 0.000 1.036 138 V CB -0.727 30.998 31.823 -0.162 0.000 0.654 138 V HN 0.629 nan 8.190 nan 0.000 0.451 139 S N -0.047 115.547 115.700 -0.177 0.000 2.365 139 S HA -0.268 4.196 4.470 -0.009 0.000 0.225 139 S C 2.144 176.680 174.600 -0.106 0.000 1.039 139 S CA 1.967 60.098 58.200 -0.114 0.000 1.033 139 S CB -0.406 62.735 63.200 -0.099 0.000 0.887 139 S HN 0.641 nan 8.310 nan 0.000 0.447 140 A N 1.076 123.804 122.820 -0.153 0.000 1.902 140 A HA 0.055 4.370 4.320 -0.009 0.000 0.217 140 A C 2.227 179.748 177.584 -0.105 0.000 1.181 140 A CA 1.477 53.453 52.037 -0.103 0.000 0.623 140 A CB -0.777 18.156 19.000 -0.111 0.000 0.818 140 A HN 0.588 nan 8.150 nan 0.000 0.443 141 L N -0.898 120.160 121.223 -0.275 0.000 2.275 141 L HA -0.066 4.268 4.340 -0.009 0.000 0.215 141 L C 2.476 179.354 176.870 0.013 0.000 1.119 141 L CA 0.834 55.478 54.840 -0.327 0.000 0.790 141 L CB -0.310 41.157 42.059 -0.986 0.000 0.919 141 L HN 0.499 nan 8.230 nan 0.000 0.443 142 G N -1.123 107.701 108.800 0.040 0.000 2.939 142 G HA2 -0.110 3.844 3.960 -0.009 0.000 0.210 142 G HA3 -0.110 3.844 3.960 -0.009 0.000 0.210 142 G C 1.548 176.536 174.900 0.147 0.000 1.160 142 G CA -0.185 44.974 45.100 0.099 0.000 0.770 142 G HN 0.183 nan 8.290 nan 0.000 0.543 143 K N 0.010 120.464 120.400 0.090 0.000 2.147 143 K HA -0.064 4.250 4.320 -0.009 0.000 0.205 143 K C 1.693 178.290 176.600 -0.005 0.000 1.049 143 K CA 0.891 57.205 56.287 0.045 0.000 0.936 143 K CB 0.157 32.681 32.500 0.040 0.000 0.722 143 K HN 0.133 nan 8.250 nan 0.000 0.446 144 Q N -0.226 119.586 119.800 0.020 0.000 2.280 144 Q HA 0.026 4.361 4.340 -0.009 0.000 0.202 144 Q C -0.749 174.991 176.000 -0.434 0.000 0.903 144 Q CA 0.206 55.904 55.803 -0.174 0.000 0.948 144 Q CB 0.116 28.853 28.738 -0.001 0.000 1.058 144 Q HN 0.237 nan 8.270 nan 0.000 0.493 145 Y N 1.488 121.575 120.300 -0.356 0.000 2.480 145 Y HA 0.084 4.630 4.550 -0.007 0.000 0.341 145 Y C 0.837 176.528 175.900 -0.348 0.000 1.031 145 Y CA 0.203 58.163 58.100 -0.235 0.000 1.295 145 Y CB 0.263 38.677 38.460 -0.077 0.000 1.162 145 Y HN 0.060 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.144 119.070 0.123 0.000 2.539 146 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 146 H CA 0.000 56.099 56.048 0.086 0.000 1.023 146 H CB 0.000 29.791 29.762 0.048 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496