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 1a2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 2.125 122.331 120.200 0.011 0.000 2.415 2 E HA 0.045 4.395 4.350 0.000 0.000 0.260 2 E C -0.283 176.330 176.600 0.021 0.000 1.016 2 E CA 0.267 56.675 56.400 0.015 0.000 0.924 2 E CB 0.689 30.397 29.700 0.013 0.000 0.961 2 E HN 0.484 nan 8.360 nan 0.000 0.459 3 T N 2.899 117.467 114.554 0.024 0.000 2.860 3 T HA 0.234 4.584 4.350 0.000 0.000 0.299 3 T C 1.214 175.939 174.700 0.042 0.000 1.045 3 T CA 0.237 62.354 62.100 0.028 0.000 1.071 3 T CB 1.041 69.924 68.868 0.025 0.000 0.985 3 T HN 0.592 nan 8.240 nan 0.000 0.537 4 A N 3.073 125.918 122.820 0.042 0.000 1.933 4 A HA 0.113 4.433 4.320 0.000 0.000 0.218 4 A C 2.635 180.273 177.584 0.090 0.000 1.175 4 A CA 2.093 54.166 52.037 0.060 0.000 0.628 4 A CB -1.355 17.670 19.000 0.041 0.000 0.814 4 A HN 1.081 nan 8.150 nan 0.000 0.444 5 A N -0.133 122.727 122.820 0.066 0.000 1.877 5 A HA 0.162 4.483 4.320 0.000 0.000 0.216 5 A C 2.522 180.190 177.584 0.140 0.000 1.186 5 A CA 2.131 54.217 52.037 0.082 0.000 0.620 5 A CB -1.073 17.950 19.000 0.038 0.000 0.822 5 A HN 1.091 nan 8.150 nan 0.000 0.443 6 A N -0.343 122.533 122.820 0.093 0.000 1.933 6 A HA -0.160 4.160 4.320 0.000 0.000 0.218 6 A C 2.120 179.755 177.584 0.085 0.000 1.175 6 A CA 1.995 54.081 52.037 0.082 0.000 0.628 6 A CB -0.443 18.586 19.000 0.047 0.000 0.814 6 A HN 0.574 nan 8.150 nan 0.000 0.444 7 K N -1.414 119.040 120.400 0.090 0.000 2.057 7 K HA -0.166 4.154 4.320 0.000 0.000 0.207 7 K C 1.778 178.431 176.600 0.089 0.000 1.049 7 K CA 1.631 57.958 56.287 0.067 0.000 0.931 7 K CB -0.339 32.202 32.500 0.069 0.000 0.714 7 K HN 0.412 nan 8.250 nan 0.000 0.440 8 F N 2.221 122.199 119.950 0.046 0.000 2.102 8 F HA -0.171 4.356 4.527 0.000 0.000 0.298 8 F C 1.809 177.662 175.800 0.089 0.000 1.105 8 F CA 1.781 59.852 58.000 0.118 0.000 1.239 8 F CB -0.038 39.032 39.000 0.116 0.000 0.991 8 F HN 0.132 nan 8.300 nan 0.000 0.474 9 E N -0.068 120.231 120.200 0.165 0.000 2.077 9 E HA -0.275 4.075 4.350 0.000 0.000 0.193 9 E C 2.329 178.887 176.600 -0.070 0.000 0.989 9 E CA 1.289 57.721 56.400 0.052 0.000 0.800 9 E CB -0.332 29.432 29.700 0.107 0.000 0.746 9 E HN 0.405 nan 8.360 nan 0.000 0.452 10 R N 1.136 121.597 120.500 -0.065 0.000 2.092 10 R HA -0.162 4.178 4.340 0.000 0.000 0.231 10 R C 2.118 178.309 176.300 -0.182 0.000 1.119 10 R CA 1.778 57.822 56.100 -0.094 0.000 0.970 10 R CB 0.054 30.317 30.300 -0.062 0.000 0.864 10 R HN 0.263 nan 8.270 nan 0.000 0.440 11 Q N -2.192 117.421 119.800 -0.312 0.000 2.282 11 Q HA 0.027 4.367 4.340 0.000 0.000 0.206 11 Q C 0.233 175.754 176.000 -0.797 0.000 0.878 11 Q CA 0.343 55.833 55.803 -0.522 0.000 0.944 11 Q CB 0.655 29.044 28.738 -0.583 0.000 1.100 11 Q HN 0.477 nan 8.270 nan 0.000 0.509 12 H N -0.843 118.002 119.070 -0.375 0.000 3.680 12 H HA 0.360 4.917 4.556 0.000 0.000 0.260 12 H C -0.153 174.986 175.328 -0.315 0.000 1.183 12 H CA -0.125 55.657 56.048 -0.445 0.000 1.159 12 H CB 0.995 30.227 29.762 -0.883 0.000 1.567 12 H HN 0.139 nan 8.280 nan 0.000 0.648 13 M N 1.113 120.628 119.600 -0.142 0.000 2.364 13 M HA 0.294 4.774 4.480 0.000 0.000 0.334 13 M C -0.815 175.465 176.300 -0.033 0.000 1.107 13 M CA -0.302 54.968 55.300 -0.049 0.000 0.988 13 M CB 2.128 34.730 32.600 0.002 0.000 1.673 13 M HN -0.011 nan 8.290 nan 0.000 0.441 14 D N 1.231 121.624 120.400 -0.012 0.000 2.584 14 D HA 0.190 4.831 4.640 0.000 0.000 0.238 14 D C -0.997 175.303 176.300 0.001 0.000 1.302 14 D CA -0.028 53.966 54.000 -0.010 0.000 0.884 14 D CB 0.827 41.616 40.800 -0.017 0.000 1.456 14 D HN 0.381 nan 8.370 nan 0.000 0.528 15 S N 1.293 116.998 115.700 0.008 0.000 3.829 15 S HA 0.263 4.733 4.470 0.000 0.000 0.250 15 S C 0.054 174.658 174.600 0.006 0.000 1.263 15 S CA -0.242 57.965 58.200 0.012 0.000 0.955 15 S CB 0.008 63.219 63.200 0.017 0.000 1.611 15 S HN 0.341 nan 8.310 nan 0.000 0.483 16 S N 1.748 117.451 115.700 0.004 0.000 2.473 16 S HA 0.359 4.829 4.470 0.000 0.000 0.307 16 S C 1.459 176.060 174.600 0.002 0.000 1.094 16 S CA -0.666 57.534 58.200 0.000 0.000 1.070 16 S CB 0.968 64.165 63.200 -0.004 0.000 1.019 16 S HN 0.638 nan 8.310 nan 0.000 0.480 17 T N 2.257 116.812 114.554 0.002 0.000 2.708 17 T HA -0.145 4.205 4.350 0.000 0.000 0.266 17 T C 2.084 176.785 174.700 0.002 0.000 1.037 17 T CA 1.783 63.884 62.100 0.003 0.000 1.146 17 T CB -1.024 67.845 68.868 0.001 0.000 0.865 17 T HN 0.730 nan 8.240 nan 0.000 0.435 18 S N 2.750 118.448 115.700 -0.003 0.000 2.382 18 S HA 0.066 4.537 4.470 0.000 0.000 0.228 18 S C 2.481 177.078 174.600 -0.005 0.000 1.027 18 S CA 0.860 59.056 58.200 -0.006 0.000 0.991 18 S CB -0.999 62.192 63.200 -0.014 0.000 0.823 18 S HN 0.744 nan 8.310 nan 0.000 0.469 19 A N 2.165 124.982 122.820 -0.005 0.000 1.898 19 A HA 0.327 4.647 4.320 0.000 0.000 0.216 19 A C 2.535 180.123 177.584 0.007 0.000 1.181 19 A CA 1.681 53.716 52.037 -0.003 0.000 0.620 19 A CB -1.433 17.565 19.000 -0.004 0.000 0.819 19 A HN 0.825 nan 8.150 nan 0.000 0.442 20 A N -0.519 122.307 122.820 0.010 0.000 1.898 20 A HA -0.052 4.269 4.320 0.000 0.000 0.216 20 A C 2.437 180.034 177.584 0.022 0.000 1.181 20 A CA 2.035 54.082 52.037 0.016 0.000 0.620 20 A CB -0.818 18.191 19.000 0.014 0.000 0.819 20 A HN 0.450 nan 8.150 nan 0.000 0.442 21 S N 0.600 116.312 115.700 0.020 0.000 2.368 21 S HA -0.149 4.321 4.470 0.000 0.000 0.224 21 S C 2.309 176.939 174.600 0.049 0.000 1.029 21 S CA 1.597 59.814 58.200 0.028 0.000 0.988 21 S CB -0.431 62.782 63.200 0.021 0.000 0.838 21 S HN 0.882 nan 8.310 nan 0.000 0.462 22 S N 1.798 117.520 115.700 0.036 0.000 2.399 22 S HA -0.049 4.421 4.470 0.000 0.000 0.231 22 S C 1.822 176.466 174.600 0.075 0.000 1.022 22 S CA 1.184 59.410 58.200 0.042 0.000 0.983 22 S CB -0.570 62.624 63.200 -0.011 0.000 0.803 22 S HN 0.357 nan 8.310 nan 0.000 0.480 23 S N 2.197 117.932 115.700 0.058 0.000 2.447 23 S HA 0.045 4.516 4.470 0.000 0.000 0.233 23 S C 1.518 176.171 174.600 0.089 0.000 1.006 23 S CA 1.101 59.341 58.200 0.066 0.000 0.957 23 S CB -0.464 62.764 63.200 0.046 0.000 0.773 23 S HN 0.651 nan 8.310 nan 0.000 0.507 24 N N -0.071 118.681 118.700 0.087 0.000 2.236 24 N HA 0.164 4.905 4.740 0.000 0.000 0.196 24 N C 0.925 176.480 175.510 0.076 0.000 1.114 24 N CA -0.234 52.861 53.050 0.074 0.000 0.859 24 N CB -0.126 38.385 38.487 0.041 0.000 0.982 24 N HN 0.400 nan 8.380 nan 0.000 0.493 25 Y N 0.315 120.610 120.300 -0.008 0.000 2.053 25 Y HA -0.372 4.178 4.550 0.000 0.000 0.277 25 Y C 2.114 177.978 175.900 -0.060 0.000 1.159 25 Y CA 1.944 60.019 58.100 -0.042 0.000 1.125 25 Y CB -0.606 37.830 38.460 -0.039 0.000 0.969 25 Y HN 0.140 nan 8.280 nan 0.000 0.492 26 c N 0.916 119.544 118.600 0.047 0.000 2.429 26 c HA -0.189 4.381 4.570 0.000 0.000 0.277 26 c C 2.505 176.527 174.090 -0.113 0.000 1.262 26 c CA 1.276 57.562 56.329 -0.072 0.000 1.733 26 c CB -1.442 41.141 42.510 0.123 0.000 2.010 26 c HN 0.656 nan 8.230 nan 0.000 0.483 27 N N 0.871 119.605 118.700 0.057 0.000 2.069 27 N HA -0.157 4.583 4.740 0.000 0.000 0.191 27 N C 1.781 177.280 175.510 -0.019 0.000 1.031 27 N CA 1.457 54.579 53.050 0.120 0.000 0.852 27 N CB -0.583 37.968 38.487 0.106 0.000 1.018 27 N HN 0.670 nan 8.380 nan 0.000 0.423 28 Q N -0.408 119.325 119.800 -0.113 0.000 2.046 28 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 28 Q C 1.947 177.794 176.000 -0.254 0.000 0.975 28 Q CA 0.867 56.574 55.803 -0.160 0.000 0.836 28 Q CB -0.057 28.583 28.738 -0.164 0.000 0.896 28 Q HN 0.283 nan 8.270 nan 0.000 0.428 29 M N -0.035 119.283 119.600 -0.469 0.000 2.132 29 M HA -0.093 4.387 4.480 0.000 0.000 0.263 29 M C 2.093 178.229 176.300 -0.274 0.000 1.065 29 M CA 1.295 56.246 55.300 -0.582 0.000 1.122 29 M CB -0.615 31.230 32.600 -1.259 0.000 1.365 29 M HN 0.304 nan 8.290 nan 0.000 0.411 30 M N -0.086 119.394 119.600 -0.199 0.000 2.159 30 M HA -0.179 4.301 4.480 0.000 0.000 0.263 30 M C 1.931 178.214 176.300 -0.028 0.000 1.063 30 M CA 1.543 56.783 55.300 -0.100 0.000 1.110 30 M CB -1.147 31.252 32.600 -0.335 0.000 1.374 30 M HN 0.262 nan 8.290 nan 0.000 0.411 31 K N -0.521 119.856 120.400 -0.037 0.000 2.044 31 K HA 0.008 4.329 4.320 0.000 0.000 0.204 31 K C 2.206 178.788 176.600 -0.029 0.000 1.049 31 K CA 1.262 57.542 56.287 -0.012 0.000 0.945 31 K CB -0.077 32.414 32.500 -0.015 0.000 0.724 31 K HN 0.174 nan 8.250 nan 0.000 0.440 32 S N 1.065 116.725 115.700 -0.068 0.000 2.370 32 S HA -0.080 4.390 4.470 0.000 0.000 0.226 32 S C 1.520 176.098 174.600 -0.036 0.000 1.033 32 S CA 1.151 59.311 58.200 -0.066 0.000 1.011 32 S CB -0.073 63.059 63.200 -0.113 0.000 0.852 32 S HN 0.198 nan 8.310 nan 0.000 0.457 33 R N 1.803 122.292 120.500 -0.019 0.000 2.325 33 R HA 0.230 4.570 4.340 0.000 0.000 0.214 33 R C 0.068 176.384 176.300 0.026 0.000 0.961 33 R CA -0.156 55.959 56.100 0.025 0.000 1.086 33 R CB -1.247 29.114 30.300 0.102 0.000 1.037 33 R HN 0.430 nan 8.270 nan 0.000 0.493 34 N N 0.747 119.458 118.700 0.018 0.000 2.725 34 N HA -0.199 4.541 4.740 0.000 0.000 0.249 34 N C 0.288 175.822 175.510 0.040 0.000 1.103 34 N CA 0.544 53.611 53.050 0.027 0.000 0.707 34 N CB -1.127 37.375 38.487 0.024 0.000 1.043 34 N HN 0.296 nan 8.380 nan 0.000 0.553 35 L N -0.201 121.047 121.223 0.042 0.000 2.592 35 L HA 0.047 4.387 4.340 0.000 0.000 0.227 35 L C 1.754 178.680 176.870 0.093 0.000 1.127 35 L CA 1.215 56.083 54.840 0.046 0.000 0.884 35 L CB 0.023 42.089 42.059 0.011 0.000 1.065 35 L HN 0.247 nan 8.230 nan 0.000 0.457 36 T N -5.590 109.031 114.554 0.111 0.000 3.200 36 T HA 0.118 4.468 4.350 0.000 0.000 0.284 36 T C 1.283 176.097 174.700 0.191 0.000 1.009 36 T CA -0.429 61.775 62.100 0.173 0.000 0.907 36 T CB 0.493 69.460 68.868 0.164 0.000 1.120 36 T HN 0.023 nan 8.240 nan 0.000 0.534 37 K N 1.802 122.289 120.400 0.145 0.000 1.969 37 K HA -0.140 4.180 4.320 0.000 0.000 0.223 37 K C 1.011 177.765 176.600 0.256 0.000 1.048 37 K CA 2.161 58.536 56.287 0.147 0.000 0.983 37 K CB -0.085 32.469 32.500 0.090 0.000 0.738 37 K HN 0.254 nan 8.250 nan 0.000 0.446 38 D N 0.095 120.602 120.400 0.178 0.000 2.363 38 D HA 0.055 4.695 4.640 0.000 0.000 0.214 38 D C -0.207 176.026 176.300 -0.111 0.000 1.093 38 D CA 0.179 54.234 54.000 0.092 0.000 0.837 38 D CB 0.541 41.350 40.800 0.015 0.000 0.948 38 D HN 0.317 nan 8.370 nan 0.000 0.507 39 R N -1.887 118.653 120.500 0.067 0.000 2.829 39 R HA 0.366 4.706 4.340 0.000 0.000 0.283 39 R C -1.661 174.753 176.300 0.190 0.000 1.013 39 R CA -0.764 55.323 56.100 -0.022 0.000 0.848 39 R CB 0.140 30.398 30.300 -0.069 0.000 1.291 39 R HN -0.176 nan 8.270 nan 0.000 0.496 40 c N 1.583 120.290 118.600 0.178 0.000 2.246 40 c HA 0.390 4.960 4.570 0.000 0.000 0.329 40 c C 0.176 174.376 174.090 0.183 0.000 1.221 40 c CA -0.464 55.993 56.329 0.214 0.000 1.697 40 c CB 0.093 42.688 42.510 0.142 0.000 2.312 40 c HN 0.716 nan 8.230 nan 0.000 0.509 41 K N 6.096 126.621 120.400 0.209 0.000 2.402 41 K HA 0.067 4.387 4.320 0.000 0.000 0.285 41 K C -0.936 175.804 176.600 0.234 0.000 1.054 41 K CA -0.783 55.594 56.287 0.150 0.000 1.001 41 K CB 0.853 33.402 32.500 0.081 0.000 0.946 41 K HN 0.435 nan 8.250 nan 0.000 0.473 42 P HA -0.156 nan 4.420 nan 0.000 0.215 42 P C -0.104 177.318 177.300 0.202 0.000 1.153 42 P CA 0.941 64.142 63.100 0.167 0.000 0.853 42 P CB 0.234 31.986 31.700 0.087 0.000 0.788 43 V N -0.404 119.580 119.914 0.116 0.000 2.841 43 V HA 0.541 4.661 4.120 0.000 0.000 0.310 43 V C -0.647 175.423 176.094 -0.040 0.000 1.090 43 V CA -0.600 61.738 62.300 0.063 0.000 0.930 43 V CB 1.801 33.654 31.823 0.050 0.000 1.014 43 V HN 0.085 nan 8.190 nan 0.000 0.425 44 N N 0.860 119.483 118.700 -0.129 0.000 2.636 44 N HA 0.577 5.318 4.740 0.000 0.000 0.261 44 N C -1.357 173.898 175.510 -0.426 0.000 1.195 44 N CA -0.270 52.590 53.050 -0.316 0.000 0.902 44 N CB 2.471 40.714 38.487 -0.406 0.000 1.627 44 N HN 0.643 nan 8.380 nan 0.000 0.491 45 T N 2.149 116.302 114.554 -0.668 0.000 2.829 45 T HA 0.560 4.910 4.350 0.000 0.000 0.280 45 T C -1.149 173.040 174.700 -0.853 0.000 0.999 45 T CA -0.182 61.498 62.100 -0.701 0.000 0.983 45 T CB 0.298 68.578 68.868 -0.980 0.000 0.968 45 T HN 0.257 nan 8.240 nan 0.000 0.446 46 F N 1.648 121.415 119.950 -0.305 0.000 2.469 46 F HA 0.581 5.109 4.527 0.000 0.000 0.332 46 F C -0.017 175.582 175.800 -0.335 0.000 1.103 46 F CA -0.992 56.837 58.000 -0.284 0.000 0.979 46 F CB 1.543 40.449 39.000 -0.156 0.000 1.137 46 F HN 0.178 nan 8.300 nan 0.000 0.463 47 V N 3.362 123.191 119.914 -0.140 0.000 2.398 47 V HA 0.235 4.355 4.120 0.000 0.000 0.286 47 V C -0.062 175.911 176.094 -0.202 0.000 1.026 47 V CA -0.817 61.418 62.300 -0.109 0.000 0.868 47 V CB 1.052 32.877 31.823 0.004 0.000 0.982 47 V HN 0.655 nan 8.190 nan 0.000 0.443 48 H N 4.247 123.345 119.070 0.047 0.000 2.553 48 H HA 0.467 5.023 4.556 0.000 0.000 0.222 48 H C -0.271 175.068 175.328 0.019 0.000 1.779 48 H CA -0.161 55.902 56.048 0.025 0.000 1.241 48 H CB 0.391 30.147 29.762 -0.011 0.000 1.647 48 H HN 0.644 nan 8.280 nan 0.000 0.523 49 E N 0.725 120.972 120.200 0.078 0.000 2.433 49 E HA 0.203 4.553 4.350 0.000 0.000 0.273 49 E C -0.131 176.493 176.600 0.040 0.000 0.950 49 E CA -0.791 55.644 56.400 0.058 0.000 0.796 49 E CB 1.905 31.634 29.700 0.048 0.000 1.330 49 E HN 0.345 nan 8.360 nan 0.000 0.455 50 S N 0.184 115.904 115.700 0.033 0.000 2.576 50 S HA 0.063 4.533 4.470 0.000 0.000 0.276 50 S C 1.186 175.797 174.600 0.019 0.000 1.339 50 S CA -0.545 57.669 58.200 0.025 0.000 1.039 50 S CB 0.723 63.936 63.200 0.021 0.000 0.902 50 S HN 0.538 nan 8.310 nan 0.000 0.516 51 L N 2.718 123.950 121.223 0.015 0.000 2.042 51 L HA -0.012 4.328 4.340 0.000 0.000 0.210 51 L C 2.590 179.463 176.870 0.004 0.000 1.076 51 L CA 2.441 57.287 54.840 0.010 0.000 0.749 51 L CB -1.523 40.540 42.059 0.008 0.000 0.893 51 L HN 0.960 nan 8.230 nan 0.000 0.432 52 A N -0.885 121.939 122.820 0.006 0.000 1.908 52 A HA -0.252 4.068 4.320 0.000 0.000 0.218 52 A C 1.987 179.572 177.584 0.002 0.000 1.181 52 A CA 2.020 54.059 52.037 0.003 0.000 0.627 52 A CB -0.895 18.109 19.000 0.007 0.000 0.818 52 A HN 0.534 nan 8.150 nan 0.000 0.445 53 D N -0.658 119.747 120.400 0.008 0.000 2.178 53 D HA -0.067 4.573 4.640 0.000 0.000 0.202 53 D C 1.935 178.235 176.300 0.000 0.000 0.974 53 D CA 1.225 55.231 54.000 0.010 0.000 0.841 53 D CB -0.156 40.656 40.800 0.019 0.000 0.953 53 D HN 0.243 nan 8.370 nan 0.000 0.478 54 V N 0.416 120.331 119.914 0.001 0.000 2.488 54 V HA -0.155 3.965 4.120 0.000 0.000 0.246 54 V C 2.284 178.358 176.094 -0.034 0.000 1.046 54 V CA 1.191 63.487 62.300 -0.006 0.000 1.053 54 V CB -0.399 31.432 31.823 0.013 0.000 0.679 54 V HN 0.171 nan 8.190 nan 0.000 0.458 55 Q N 0.215 119.994 119.800 -0.034 0.000 2.170 55 Q HA -0.129 4.212 4.340 0.000 0.000 0.203 55 Q C 2.359 178.314 176.000 -0.075 0.000 0.976 55 Q CA 1.594 57.364 55.803 -0.055 0.000 0.858 55 Q CB -0.372 28.345 28.738 -0.035 0.000 0.907 55 Q HN 0.658 nan 8.270 nan 0.000 0.433 56 A N 0.409 123.197 122.820 -0.054 0.000 2.070 56 A HA -0.100 4.220 4.320 0.000 0.000 0.220 56 A C 2.231 179.751 177.584 -0.107 0.000 1.159 56 A CA 0.867 52.869 52.037 -0.059 0.000 0.656 56 A CB -0.417 18.570 19.000 -0.022 0.000 0.800 56 A HN 0.206 nan 8.150 nan 0.000 0.453 57 V N -0.945 118.900 119.914 -0.116 0.000 2.490 57 V HA -0.318 3.803 4.120 0.000 0.000 0.250 57 V C 2.397 178.360 176.094 -0.218 0.000 1.061 57 V CA 1.873 64.085 62.300 -0.147 0.000 1.064 57 V CB -1.207 30.560 31.823 -0.094 0.000 0.670 57 V HN 0.710 nan 8.190 nan 0.000 0.461 58 c N 0.842 119.254 118.600 -0.314 0.000 2.422 58 c HA -0.047 4.523 4.570 0.000 0.000 0.286 58 c C 2.385 176.018 174.090 -0.761 0.000 1.412 58 c CA 1.156 57.082 56.329 -0.673 0.000 1.786 58 c CB -1.416 40.783 42.510 -0.518 0.000 1.835 58 c HN 0.723 nan 8.230 nan 0.000 0.533 59 S N -1.313 114.186 115.700 -0.335 0.000 2.588 59 S HA 0.275 4.745 4.470 0.000 0.000 0.245 59 S C 0.240 174.801 174.600 -0.066 0.000 1.021 59 S CA -0.423 57.681 58.200 -0.160 0.000 1.006 59 S CB -0.018 63.145 63.200 -0.062 0.000 0.830 59 S HN 0.704 nan 8.310 nan 0.000 0.468 60 Q N 1.312 121.046 119.800 -0.109 0.000 3.078 60 Q HA 0.400 4.741 4.340 0.000 0.000 0.202 60 Q C -0.476 175.532 176.000 0.014 0.000 1.165 60 Q CA -0.914 54.735 55.803 -0.258 0.000 0.377 60 Q CB 0.326 28.575 28.738 -0.816 0.000 5.614 60 Q HN 0.238 nan 8.270 nan 0.000 0.305 61 K N 2.523 122.833 120.400 -0.150 0.000 2.336 61 K HA 0.044 4.364 4.320 0.000 0.000 0.290 61 K C -0.605 176.005 176.600 0.017 0.000 1.067 61 K CA -0.040 56.286 56.287 0.065 0.000 0.962 61 K CB 0.054 32.596 32.500 0.071 0.000 1.008 61 K HN 0.241 nan 8.250 nan 0.000 0.467 62 N N 3.368 122.039 118.700 -0.048 0.000 2.431 62 N HA 0.076 4.816 4.740 0.000 0.000 0.265 62 N C -1.243 174.105 175.510 -0.269 0.000 1.184 62 N CA -0.130 52.669 53.050 -0.418 0.000 0.943 62 N CB 0.636 38.945 38.487 -0.297 0.000 1.080 62 N HN 0.170 nan 8.380 nan 0.000 0.477 63 V N 1.460 121.184 119.914 -0.317 0.000 3.074 63 V HA 0.745 4.865 4.120 0.000 0.000 0.314 63 V C 0.098 176.091 176.094 -0.169 0.000 1.117 63 V CA -1.278 60.913 62.300 -0.180 0.000 1.014 63 V CB 1.615 33.361 31.823 -0.130 0.000 1.057 63 V HN 0.788 nan 8.190 nan 0.000 0.438 64 A N 0.594 123.350 122.820 -0.108 0.000 2.407 64 A HA 0.474 4.794 4.320 0.000 0.000 0.248 64 A C 0.096 177.638 177.584 -0.069 0.000 1.082 64 A CA -0.093 51.895 52.037 -0.082 0.000 0.785 64 A CB -0.013 18.953 19.000 -0.056 0.000 1.020 64 A HN 0.903 nan 8.150 nan 0.000 0.489 65 c N 1.131 119.699 118.600 -0.054 0.000 2.382 65 c HA 0.318 4.888 4.570 0.000 0.000 0.363 65 c C 1.829 175.908 174.090 -0.019 0.000 1.213 65 c CA -0.655 55.655 56.329 -0.031 0.000 2.363 65 c CB 0.847 43.343 42.510 -0.022 0.000 2.397 65 c HN 1.000 nan 8.230 nan 0.000 0.573 66 K N 1.547 121.947 120.400 -0.000 0.000 2.362 66 K HA -0.114 4.207 4.320 0.000 0.000 0.200 66 K C 1.061 177.660 176.600 -0.001 0.000 1.046 66 K CA 1.244 57.533 56.287 0.005 0.000 0.952 66 K CB -0.107 32.408 32.500 0.026 0.000 0.753 66 K HN 0.728 nan 8.250 nan 0.000 0.466 67 N N -0.405 118.288 118.700 -0.011 0.000 2.270 67 N HA 0.032 4.772 4.740 0.000 0.000 0.198 67 N C 0.870 176.366 175.510 -0.024 0.000 1.117 67 N CA 0.708 53.745 53.050 -0.022 0.000 0.845 67 N CB 0.833 39.294 38.487 -0.043 0.000 0.980 67 N HN 0.200 nan 8.380 nan 0.000 0.486 68 G N -0.620 108.166 108.800 -0.022 0.000 2.175 68 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 68 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 68 G C -0.152 174.733 174.900 -0.024 0.000 0.982 68 G CA -0.096 44.990 45.100 -0.022 0.000 0.641 68 G HN 0.376 nan 8.290 nan 0.000 0.527 69 Q N 0.074 119.857 119.800 -0.028 0.000 2.318 69 Q HA 0.548 4.889 4.340 0.000 0.000 0.222 69 Q C 1.314 177.294 176.000 -0.032 0.000 1.003 69 Q CA 0.835 56.623 55.803 -0.025 0.000 0.936 69 Q CB 1.003 29.725 28.738 -0.027 0.000 1.204 69 Q HN 0.633 nan 8.270 nan 0.000 0.524 70 T N -2.822 111.716 114.554 -0.027 0.000 3.200 70 T HA 0.067 4.417 4.350 0.000 0.000 0.284 70 T C 0.363 175.025 174.700 -0.063 0.000 1.009 70 T CA -0.461 61.607 62.100 -0.052 0.000 0.907 70 T CB -0.141 68.703 68.868 -0.040 0.000 1.120 70 T HN 0.527 nan 8.240 nan 0.000 0.534 71 N N 0.790 119.483 118.700 -0.011 0.000 2.376 71 N HA 0.173 4.913 4.740 0.000 0.000 0.249 71 N C -0.482 175.049 175.510 0.036 0.000 1.140 71 N CA -0.436 52.660 53.050 0.076 0.000 0.870 71 N CB -0.739 37.844 38.487 0.161 0.000 1.124 71 N HN 0.304 nan 8.380 nan 0.000 0.505 72 c N 0.659 119.170 118.600 -0.147 0.000 2.391 72 c HA 0.583 5.153 4.570 0.000 0.000 0.339 72 c C -0.672 173.200 174.090 -0.363 0.000 1.205 72 c CA -0.496 55.761 56.329 -0.121 0.000 1.937 72 c CB -0.366 42.088 42.510 -0.094 0.000 2.341 72 c HN 0.398 nan 8.230 nan 0.000 0.516 73 Y N 0.818 121.066 120.300 -0.087 0.000 2.477 73 Y HA 0.512 5.062 4.550 0.000 0.000 0.347 73 Y C 0.023 175.846 175.900 -0.128 0.000 0.981 73 Y CA -0.499 57.544 58.100 -0.096 0.000 1.033 73 Y CB 1.179 39.580 38.460 -0.098 0.000 1.245 73 Y HN 0.614 nan 8.280 nan 0.000 0.455 74 Q N 1.765 121.563 119.800 -0.003 0.000 2.274 74 Q HA 0.528 4.868 4.340 0.000 0.000 0.260 74 Q C -0.603 175.364 176.000 -0.054 0.000 0.974 74 Q CA -0.887 54.895 55.803 -0.034 0.000 0.876 74 Q CB 1.376 30.088 28.738 -0.042 0.000 1.297 74 Q HN 0.822 nan 8.270 nan 0.000 0.446 75 S N 2.710 118.414 115.700 0.007 0.000 2.564 75 S HA 0.075 4.545 4.470 0.000 0.000 0.278 75 S C 0.406 175.124 174.600 0.196 0.000 1.333 75 S CA -0.388 57.821 58.200 0.015 0.000 1.048 75 S CB 0.382 63.615 63.200 0.056 0.000 0.900 75 S HN 0.645 nan 8.310 nan 0.000 0.505 76 Y N 2.210 122.609 120.300 0.164 0.000 2.220 76 Y HA 0.031 4.581 4.550 0.000 0.000 0.291 76 Y C 1.892 177.937 175.900 0.241 0.000 1.129 76 Y CA 0.659 58.862 58.100 0.172 0.000 1.161 76 Y CB -0.957 37.562 38.460 0.098 0.000 0.997 76 Y HN 0.854 nan 8.280 nan 0.000 0.522 77 S N -0.736 115.126 115.700 0.270 0.000 2.722 77 S HA 0.482 4.953 4.470 0.000 0.000 0.292 77 S C 0.122 174.605 174.600 -0.195 0.000 1.135 77 S CA -0.614 57.627 58.200 0.067 0.000 1.003 77 S CB 1.526 64.763 63.200 0.061 0.000 1.067 77 S HN 0.237 nan 8.310 nan 0.000 0.546 78 T N -0.450 113.919 114.554 -0.308 0.000 2.882 78 T HA 0.618 4.968 4.350 0.000 0.000 0.287 78 T C -0.132 174.494 174.700 -0.125 0.000 1.014 78 T CA -0.665 61.229 62.100 -0.344 0.000 1.049 78 T CB 0.001 68.714 68.868 -0.258 0.000 1.001 78 T HN 0.669 nan 8.240 nan 0.000 0.525 79 M N 1.299 120.858 119.600 -0.069 0.000 2.550 79 M HA 0.394 4.875 4.480 0.000 0.000 0.292 79 M C 0.028 176.346 176.300 0.031 0.000 1.221 79 M CA -0.930 54.370 55.300 0.001 0.000 0.873 79 M CB 2.615 35.234 32.600 0.032 0.000 1.727 79 M HN 0.693 nan 8.290 nan 0.000 0.459 80 S N 1.940 117.674 115.700 0.057 0.000 2.510 80 S HA 0.545 5.015 4.470 0.000 0.000 0.279 80 S C -0.732 173.962 174.600 0.157 0.000 1.284 80 S CA -0.125 58.126 58.200 0.085 0.000 1.059 80 S CB -0.163 63.088 63.200 0.084 0.000 0.901 80 S HN 0.498 nan 8.310 nan 0.000 0.491 81 I N 3.444 124.097 120.570 0.138 0.000 2.828 81 I HA 0.373 4.543 4.170 0.000 0.000 0.302 81 I C -0.547 175.652 176.117 0.136 0.000 1.101 81 I CA -0.632 60.747 61.300 0.132 0.000 1.031 81 I CB 2.803 40.857 38.000 0.089 0.000 1.231 81 I HN 0.441 nan 8.210 nan 0.000 0.427 82 T N 2.396 117.033 114.554 0.139 0.000 2.906 82 T HA 0.280 4.630 4.350 0.000 0.000 0.302 82 T C -1.139 173.639 174.700 0.130 0.000 1.002 82 T CA -0.652 61.533 62.100 0.143 0.000 0.988 82 T CB 0.866 69.860 68.868 0.211 0.000 0.972 82 T HN 0.300 nan 8.240 nan 0.000 0.447 83 D N 1.962 122.412 120.400 0.083 0.000 2.277 83 D HA 0.351 4.991 4.640 0.000 0.000 0.249 83 D C -0.387 175.975 176.300 0.104 0.000 1.134 83 D CA -0.335 53.698 54.000 0.054 0.000 0.863 83 D CB 0.804 41.632 40.800 0.047 0.000 1.143 83 D HN 0.478 nan 8.370 nan 0.000 0.458 84 c N 3.721 122.368 118.600 0.078 0.000 2.271 84 c HA 0.494 5.064 4.570 0.000 0.000 0.323 84 c C 0.466 174.644 174.090 0.146 0.000 1.245 84 c CA -0.763 55.629 56.329 0.103 0.000 1.548 84 c CB -0.279 42.224 42.510 -0.013 0.000 2.214 84 c HN 0.370 nan 8.230 nan 0.000 0.477 85 R N 1.600 122.247 120.500 0.246 0.000 2.534 85 R HA 0.376 4.717 4.340 0.000 0.000 0.301 85 R C -0.322 176.154 176.300 0.293 0.000 0.961 85 R CA -0.497 55.749 56.100 0.244 0.000 0.871 85 R CB 1.716 32.096 30.300 0.133 0.000 1.170 85 R HN 0.743 nan 8.270 nan 0.000 0.446 86 E N 1.549 121.872 120.200 0.204 0.000 2.415 86 E HA 0.002 4.352 4.350 0.000 0.000 0.263 86 E C -0.580 175.977 176.600 -0.072 0.000 0.995 86 E CA 0.309 56.649 56.400 -0.100 0.000 0.915 86 E CB 0.759 30.384 29.700 -0.126 0.000 0.951 86 E HN 0.363 nan 8.360 nan 0.000 0.449 87 T N 3.165 117.638 114.554 -0.135 0.000 2.899 87 T HA 0.128 4.478 4.350 0.000 0.000 0.295 87 T C 1.315 175.979 174.700 -0.059 0.000 1.033 87 T CA -0.039 62.022 62.100 -0.065 0.000 1.084 87 T CB 1.388 70.219 68.868 -0.062 0.000 0.979 87 T HN 0.720 nan 8.240 nan 0.000 0.532 88 G N 1.212 109.995 108.800 -0.028 0.000 2.442 88 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 88 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 88 G C 1.316 176.200 174.900 -0.027 0.000 1.141 88 G CA 0.474 45.562 45.100 -0.021 0.000 0.763 88 G HN 0.647 nan 8.290 nan 0.000 0.554 89 S N 0.005 115.687 115.700 -0.030 0.000 2.660 89 S HA 0.285 4.756 4.470 0.000 0.000 0.227 89 S C 0.925 175.499 174.600 -0.042 0.000 0.948 89 S CA -0.225 57.958 58.200 -0.028 0.000 0.948 89 S CB 0.234 63.422 63.200 -0.020 0.000 0.779 89 S HN 0.303 nan 8.310 nan 0.000 0.487 90 S N 2.641 118.300 115.700 -0.068 0.000 2.533 90 S HA 0.258 4.728 4.470 0.000 0.000 0.282 90 S C -0.360 174.211 174.600 -0.050 0.000 1.304 90 S CA 0.036 58.177 58.200 -0.098 0.000 1.063 90 S CB 0.105 63.194 63.200 -0.185 0.000 0.881 90 S HN 0.094 nan 8.310 nan 0.000 0.493 91 K N 3.595 123.975 120.400 -0.033 0.000 2.482 91 K HA 0.182 4.502 4.320 0.000 0.000 0.251 91 K C -1.204 175.422 176.600 0.044 0.000 0.936 91 K CA -0.562 55.734 56.287 0.016 0.000 0.791 91 K CB 1.470 33.975 32.500 0.009 0.000 1.213 91 K HN 0.772 nan 8.250 nan 0.000 0.428 92 Y N 5.000 125.284 120.300 -0.026 0.000 2.497 92 Y HA 0.097 4.647 4.550 0.000 0.000 0.334 92 Y C -1.000 174.896 175.900 -0.007 0.000 1.199 92 Y CA -0.741 57.352 58.100 -0.012 0.000 1.425 92 Y CB 0.851 39.308 38.460 -0.005 0.000 1.291 92 Y HN 0.455 nan 8.280 nan 0.000 0.562 93 P HA 0.065 nan 4.420 nan 0.000 0.255 93 P C -0.990 176.088 177.300 -0.371 0.000 1.248 93 P CA 0.440 62.938 63.100 -1.004 0.000 0.807 93 P CB 0.078 31.207 31.700 -0.952 0.000 1.150 94 N N 0.307 118.892 118.700 -0.192 0.000 3.331 94 N HA 0.114 4.854 4.740 0.000 0.000 0.303 94 N C -0.293 175.178 175.510 -0.064 0.000 1.326 94 N CA -0.299 52.692 53.050 -0.098 0.000 1.207 94 N CB -0.603 37.841 38.487 -0.072 0.000 1.477 94 N HN 0.091 nan 8.380 nan 0.000 0.541 95 c N 1.566 120.142 118.600 -0.041 0.000 2.592 95 c HA 0.292 4.862 4.570 0.000 0.000 0.408 95 c C 1.273 175.265 174.090 -0.164 0.000 1.436 95 c CA -0.969 55.310 56.329 -0.084 0.000 1.595 95 c CB -1.812 40.737 42.510 0.064 0.000 2.487 95 c HN 0.555 nan 8.230 nan 0.000 0.610 96 A N 4.014 126.643 122.820 -0.318 0.000 2.305 96 A HA 0.821 5.142 4.320 0.000 0.000 0.322 96 A C -0.953 176.334 177.584 -0.496 0.000 1.187 96 A CA -0.298 51.595 52.037 -0.240 0.000 0.825 96 A CB 0.505 19.430 19.000 -0.125 0.000 1.164 96 A HN 0.818 nan 8.150 nan 0.000 0.498 97 Y N 0.343 120.663 120.300 0.034 0.000 2.605 97 Y HA 0.509 5.060 4.550 0.001 0.000 0.343 97 Y C 0.130 176.062 175.900 0.052 0.000 1.036 97 Y CA -0.751 57.377 58.100 0.047 0.000 1.065 97 Y CB 2.184 40.680 38.460 0.061 0.000 1.288 97 Y HN 0.581 nan 8.280 nan 0.000 0.481 98 K N 0.862 121.402 120.400 0.234 0.000 2.182 98 K HA 0.568 4.888 4.320 0.000 0.000 0.262 98 K C -1.117 175.586 176.600 0.171 0.000 0.957 98 K CA -0.764 55.615 56.287 0.153 0.000 0.842 98 K CB 1.650 34.214 32.500 0.107 0.000 1.099 98 K HN 0.531 nan 8.250 nan 0.000 0.438 99 T N 1.972 116.612 114.554 0.143 0.000 2.767 99 T HA 0.302 4.652 4.350 0.000 0.000 0.284 99 T C -0.485 174.266 174.700 0.085 0.000 0.973 99 T CA -0.410 61.775 62.100 0.142 0.000 0.996 99 T CB 1.136 70.098 68.868 0.156 0.000 0.927 99 T HN 0.412 nan 8.240 nan 0.000 0.456 100 T N 3.840 118.440 114.554 0.076 0.000 2.879 100 T HA 0.441 4.791 4.350 0.000 0.000 0.290 100 T C -0.525 174.191 174.700 0.027 0.000 0.993 100 T CA -0.730 61.397 62.100 0.046 0.000 0.975 100 T CB 1.889 70.788 68.868 0.052 0.000 0.981 100 T HN 0.336 nan 8.240 nan 0.000 0.439 101 Q N 1.434 121.233 119.800 -0.001 0.000 2.245 101 Q HA 0.823 5.163 4.340 0.000 0.000 0.256 101 Q C -0.811 175.189 176.000 -0.000 0.000 0.942 101 Q CA -0.245 55.546 55.803 -0.020 0.000 0.896 101 Q CB 1.681 30.380 28.738 -0.065 0.000 1.272 101 Q HN 0.955 nan 8.270 nan 0.000 0.442 102 A N 2.922 125.748 122.820 0.011 0.000 2.601 102 A HA 0.695 5.016 4.320 0.000 0.000 0.291 102 A C -1.520 176.078 177.584 0.023 0.000 1.075 102 A CA -0.817 51.232 52.037 0.020 0.000 0.671 102 A CB 1.451 20.472 19.000 0.036 0.000 1.277 102 A HN 0.706 nan 8.150 nan 0.000 0.417 103 N N 0.366 119.075 118.700 0.015 0.000 2.569 103 N HA 0.558 5.298 4.740 0.000 0.000 0.254 103 N C -0.867 174.640 175.510 -0.005 0.000 1.004 103 N CA -0.186 52.864 53.050 0.001 0.000 0.904 103 N CB 1.094 39.572 38.487 -0.015 0.000 1.165 103 N HN 0.592 nan 8.380 nan 0.000 0.513 104 K N 0.228 120.628 120.400 0.000 0.000 2.439 104 K HA 0.426 4.746 4.320 0.000 0.000 0.260 104 K C -1.026 175.550 176.600 -0.040 0.000 1.032 104 K CA -0.867 55.426 56.287 0.010 0.000 0.882 104 K CB 1.530 34.083 32.500 0.087 0.000 1.420 104 K HN 0.395 nan 8.250 nan 0.000 0.455 105 H N 1.550 120.648 119.070 0.047 0.000 2.580 105 H HA 0.227 4.783 4.556 0.000 0.000 0.322 105 H C -0.102 175.230 175.328 0.006 0.000 1.082 105 H CA -0.215 55.851 56.048 0.030 0.000 1.383 105 H CB 0.630 30.406 29.762 0.023 0.000 1.450 105 H HN 0.463 nan 8.280 nan 0.000 0.505 106 I N 0.897 121.514 120.570 0.079 0.000 2.566 106 I HA 0.482 4.652 4.170 0.000 0.000 0.303 106 I C -0.460 175.551 176.117 -0.176 0.000 0.983 106 I CA -0.756 60.505 61.300 -0.066 0.000 1.235 106 I CB 1.276 39.276 38.000 -0.001 0.000 1.386 106 I HN 0.344 nan 8.210 nan 0.000 0.494 107 I N 6.293 126.627 120.570 -0.394 0.000 2.418 107 I HA 0.478 4.649 4.170 0.000 0.000 0.287 107 I C -0.425 175.422 176.117 -0.450 0.000 1.008 107 I CA -0.884 60.233 61.300 -0.305 0.000 1.104 107 I CB 1.879 39.746 38.000 -0.223 0.000 1.264 107 I HN 0.580 nan 8.210 nan 0.000 0.438 108 V N 2.614 122.377 119.914 -0.252 0.000 3.001 108 V HA 0.940 5.061 4.120 0.000 0.000 0.314 108 V C -0.183 175.887 176.094 -0.039 0.000 1.099 108 V CA -0.739 61.439 62.300 -0.204 0.000 0.989 108 V CB 1.795 33.525 31.823 -0.155 0.000 1.040 108 V HN 0.740 nan 8.190 nan 0.000 0.434 109 A N 1.811 124.644 122.820 0.021 0.000 2.290 109 A HA 0.776 5.096 4.320 0.000 0.000 0.310 109 A C -0.079 177.487 177.584 -0.031 0.000 1.202 109 A CA -0.345 51.727 52.037 0.059 0.000 0.837 109 A CB 0.421 19.496 19.000 0.124 0.000 1.139 109 A HN 1.191 nan 8.150 nan 0.000 0.509 110 c N 1.413 119.940 118.600 -0.121 0.000 2.435 110 c HA 0.876 5.447 4.570 0.000 0.000 0.333 110 c C 0.225 174.076 174.090 -0.400 0.000 1.202 110 c CA -0.495 55.562 56.329 -0.453 0.000 1.830 110 c CB 0.847 42.718 42.510 -1.065 0.000 2.326 110 c HN 0.967 nan 8.230 nan 0.000 0.507 111 E N -0.180 119.840 120.200 -0.300 0.000 2.437 111 E HA 0.557 4.907 4.350 0.000 0.000 0.280 111 E C -0.110 176.549 176.600 0.099 0.000 1.044 111 E CA -0.131 56.279 56.400 0.015 0.000 0.826 111 E CB 2.187 31.905 29.700 0.031 0.000 1.358 111 E HN 1.258 nan 8.360 nan 0.000 0.459 112 G N 1.529 110.430 108.800 0.169 0.000 2.752 112 G HA2 -0.243 3.717 3.960 0.000 0.000 0.234 112 G HA3 -0.243 3.717 3.960 0.000 0.000 0.234 112 G C -0.650 174.348 174.900 0.164 0.000 1.367 112 G CA 0.056 45.233 45.100 0.128 0.000 0.879 112 G HN 0.529 nan 8.290 nan 0.000 0.563 113 N N 0.887 119.642 118.700 0.093 0.000 2.480 113 N HA 0.605 5.345 4.740 0.000 0.000 0.289 113 N C -1.644 173.895 175.510 0.048 0.000 1.073 113 N CA -0.900 52.194 53.050 0.074 0.000 0.885 113 N CB 1.300 39.811 38.487 0.041 0.000 1.421 113 N HN 0.740 nan 8.380 nan 0.000 0.503 114 P HA 0.058 nan 4.420 nan 0.000 0.269 114 P C -0.842 176.525 177.300 0.111 0.000 1.209 114 P CA -0.086 63.052 63.100 0.064 0.000 0.776 114 P CB 0.408 32.129 31.700 0.036 0.000 0.876 115 Y N 3.029 123.304 120.300 -0.042 0.000 2.680 115 Y HA 0.239 4.789 4.550 0.000 0.000 0.356 115 Y C 0.389 176.244 175.900 -0.076 0.000 1.122 115 Y CA -0.419 57.645 58.100 -0.060 0.000 1.509 115 Y CB -0.601 37.805 38.460 -0.091 0.000 1.245 115 Y HN 0.209 nan 8.280 nan 0.000 0.513 116 V N 4.318 124.147 119.914 -0.143 0.000 3.046 116 V HA 0.745 4.866 4.120 0.000 0.000 0.316 116 V C -2.720 173.250 176.094 -0.207 0.000 1.104 116 V CA -3.042 59.163 62.300 -0.157 0.000 1.006 116 V CB 1.996 33.780 31.823 -0.065 0.000 1.058 116 V HN 0.475 nan 8.190 nan 0.000 0.440 117 P HA 0.140 nan 4.420 nan 0.000 0.271 117 P C 0.055 177.325 177.300 -0.050 0.000 1.220 117 P CA 0.334 63.370 63.100 -0.108 0.000 0.768 117 P CB 1.883 33.541 31.700 -0.070 0.000 0.848 118 V N 2.658 122.559 119.914 -0.020 0.000 3.548 118 V HA 0.224 4.345 4.120 0.000 0.000 0.279 118 V C -0.183 175.975 176.094 0.108 0.000 1.446 118 V CA 0.617 62.933 62.300 0.026 0.000 1.023 118 V CB -0.526 31.305 31.823 0.013 0.000 0.820 118 V HN 0.744 nan 8.190 nan 0.000 0.438 119 H N -0.690 118.373 119.070 -0.012 0.000 3.029 119 H HA 0.413 4.969 4.556 0.000 0.000 0.358 119 H C -1.777 173.573 175.328 0.037 0.000 1.129 119 H CA -0.688 55.371 56.048 0.017 0.000 1.230 119 H CB 1.560 31.322 29.762 -0.001 0.000 1.827 119 H HN 0.117 nan 8.280 nan 0.000 0.530 120 F N 4.616 124.163 119.950 -0.673 0.000 2.404 120 F HA 0.208 4.735 4.527 0.000 0.000 0.358 120 F C 0.522 175.844 175.800 -0.797 0.000 1.120 120 F CA -0.024 57.660 58.000 -0.526 0.000 1.144 120 F CB 0.908 39.705 39.000 -0.339 0.000 1.133 120 F HN 0.804 nan 8.300 nan 0.000 0.495 121 D N 3.580 123.559 120.400 -0.701 0.000 2.320 121 D HA 0.386 5.026 4.640 0.000 0.000 0.228 121 D C -0.112 176.065 176.300 -0.204 0.000 0.978 121 D CA 1.254 55.074 54.000 -0.301 0.000 0.905 121 D CB 0.413 41.141 40.800 -0.121 0.000 1.051 121 D HN 0.608 nan 8.370 nan 0.000 0.471 122 A N -1.447 121.141 122.820 -0.386 0.000 2.511 122 A HA 0.672 4.993 4.320 0.000 0.000 0.293 122 A C -1.374 176.115 177.584 -0.159 0.000 1.098 122 A CA -0.596 51.363 52.037 -0.131 0.000 0.643 122 A CB 1.141 20.115 19.000 -0.043 0.000 1.302 122 A HN -0.005 nan 8.150 nan 0.000 0.446 123 S N -0.917 114.809 115.700 0.043 0.000 2.536 123 S HA 0.791 5.261 4.470 0.000 0.000 0.287 123 S C -0.402 174.245 174.600 0.078 0.000 1.101 123 S CA -0.007 58.246 58.200 0.088 0.000 0.950 123 S CB 1.630 64.945 63.200 0.192 0.000 1.056 123 S HN 1.905 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.359 62.300 0.098 0.000 1.235 124 V CB 0.000 31.847 31.823 0.040 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556