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 1o0m_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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.924 122.134 120.200 0.016 0.000 2.415 2 E HA 0.009 4.402 4.350 0.072 0.000 0.263 2 E C -0.289 176.327 176.600 0.027 0.000 0.995 2 E CA 0.079 56.491 56.400 0.021 0.000 0.915 2 E CB 0.650 30.361 29.700 0.019 0.000 0.951 2 E HN 0.529 nan 8.360 nan 0.000 0.449 3 T N 1.433 116.006 114.554 0.032 0.000 2.868 3 T HA 0.321 4.714 4.350 0.072 0.000 0.292 3 T C 1.188 175.919 174.700 0.053 0.000 1.028 3 T CA -0.203 61.919 62.100 0.037 0.000 1.059 3 T CB 1.586 70.475 68.868 0.035 0.000 0.991 3 T HN 0.515 nan 8.240 nan 0.000 0.531 4 A N 1.663 124.517 122.820 0.056 0.000 1.933 4 A HA 0.180 4.543 4.320 0.072 0.000 0.218 4 A C 2.646 180.301 177.584 0.118 0.000 1.175 4 A CA 1.738 53.825 52.037 0.083 0.000 0.628 4 A CB -1.501 17.540 19.000 0.068 0.000 0.814 4 A HN 1.250 nan 8.150 nan 0.000 0.444 5 A N -0.136 122.733 122.820 0.081 0.000 1.902 5 A HA 0.164 4.527 4.320 0.072 0.000 0.217 5 A C 2.494 180.168 177.584 0.149 0.000 1.181 5 A CA 2.060 54.151 52.037 0.090 0.000 0.623 5 A CB -0.975 18.044 19.000 0.032 0.000 0.818 5 A HN 1.050 nan 8.150 nan 0.000 0.443 6 A N -0.361 122.520 122.820 0.102 0.000 1.930 6 A HA -0.129 4.234 4.320 0.072 0.000 0.217 6 A C 2.115 179.753 177.584 0.090 0.000 1.175 6 A CA 1.898 53.988 52.037 0.089 0.000 0.627 6 A CB -0.409 18.624 19.000 0.055 0.000 0.815 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 K N -1.467 118.989 120.400 0.093 0.000 2.097 7 K HA -0.139 4.224 4.320 0.072 0.000 0.205 7 K C 1.744 178.383 176.600 0.065 0.000 1.050 7 K CA 1.464 57.786 56.287 0.059 0.000 0.938 7 K CB -0.312 32.227 32.500 0.065 0.000 0.718 7 K HN 0.412 nan 8.250 nan 0.000 0.442 8 F N 2.168 122.146 119.950 0.047 0.000 2.102 8 F HA -0.157 4.408 4.527 0.062 0.000 0.298 8 F C 1.852 177.697 175.800 0.074 0.000 1.105 8 F CA 1.694 59.767 58.000 0.122 0.000 1.239 8 F CB 0.024 39.109 39.000 0.142 0.000 0.991 8 F HN 0.110 nan 8.300 nan 0.000 0.474 9 E N -0.107 120.213 120.200 0.200 0.000 2.077 9 E HA -0.259 4.134 4.350 0.072 0.000 0.193 9 E C 2.319 178.903 176.600 -0.027 0.000 0.989 9 E CA 1.143 57.603 56.400 0.100 0.000 0.800 9 E CB -0.282 29.505 29.700 0.146 0.000 0.746 9 E HN 0.402 nan 8.360 nan 0.000 0.452 10 R N 0.995 121.470 120.500 -0.043 0.000 2.081 10 R HA -0.167 4.217 4.340 0.072 0.000 0.235 10 R C 2.097 178.306 176.300 -0.152 0.000 1.131 10 R CA 1.585 57.648 56.100 -0.063 0.000 0.960 10 R CB 0.093 30.363 30.300 -0.050 0.000 0.856 10 R HN 0.187 nan 8.270 nan 0.000 0.436 11 Q N -1.520 118.055 119.800 -0.374 0.000 2.212 11 Q HA -0.047 4.336 4.340 0.072 0.000 0.199 11 Q C 1.038 176.404 176.000 -1.056 0.000 0.950 11 Q CA 0.779 56.143 55.803 -0.731 0.000 0.863 11 Q CB 0.452 28.553 28.738 -1.061 0.000 0.944 11 Q HN 0.583 nan 8.270 nan 0.000 0.465 12 H N -1.680 117.044 119.070 -0.576 0.000 2.986 12 H HA 0.269 4.874 4.556 0.081 0.000 0.267 12 H C 0.115 175.264 175.328 -0.298 0.000 1.072 12 H CA 0.051 55.692 56.048 -0.680 0.000 1.202 12 H CB 0.867 29.984 29.762 -1.075 0.000 1.535 12 H HN 0.094 nan 8.280 nan 0.000 0.522 13 M N 1.357 120.943 119.600 -0.024 0.000 2.180 13 M HA 0.230 4.753 4.480 0.072 0.000 0.350 13 M C -0.616 175.787 176.300 0.172 0.000 1.125 13 M CA -0.252 55.108 55.300 0.099 0.000 1.031 13 M CB 1.643 34.309 32.600 0.110 0.000 1.623 13 M HN -0.006 nan 8.290 nan 0.000 0.451 14 D N 0.886 121.396 120.400 0.184 0.000 2.668 14 D HA 0.305 4.988 4.640 0.072 0.000 0.247 14 D C 0.211 176.652 176.300 0.234 0.000 1.268 14 D CA 0.032 54.149 54.000 0.195 0.000 0.842 14 D CB 0.823 41.760 40.800 0.228 0.000 1.399 14 D HN 0.421 nan 8.370 nan 0.000 0.530 15 S N -0.181 115.609 115.700 0.150 0.000 2.355 15 S HA -0.168 4.345 4.470 0.072 0.000 0.222 15 S C 2.157 176.814 174.600 0.094 0.000 1.031 15 S CA 1.276 59.552 58.200 0.127 0.000 0.993 15 S CB -0.225 63.030 63.200 0.091 0.000 0.859 15 S HN 0.633 nan 8.310 nan 0.000 0.453 16 S N 1.561 117.301 115.700 0.066 0.000 2.390 16 S HA -0.182 4.331 4.470 0.072 0.000 0.234 16 S C 1.000 175.604 174.600 0.006 0.000 1.063 16 S CA 1.500 59.719 58.200 0.031 0.000 1.108 16 S CB -1.427 61.786 63.200 0.021 0.000 0.975 16 S HN 0.439 nan 8.310 nan 0.000 0.442 17 T N 1.675 116.227 114.554 -0.003 0.000 2.907 17 T HA 0.412 4.806 4.350 0.072 0.000 0.298 17 T C 1.034 175.628 174.700 -0.177 0.000 1.017 17 T CA 0.148 62.175 62.100 -0.122 0.000 1.118 17 T CB 1.543 70.279 68.868 -0.220 0.000 0.948 17 T HN 0.367 nan 8.240 nan 0.000 0.531 18 S N 0.873 116.452 115.700 -0.202 0.000 2.486 18 S HA 0.500 5.013 4.470 0.072 0.000 0.220 18 S C 0.378 174.819 174.600 -0.265 0.000 1.011 18 S CA 0.362 58.476 58.200 -0.144 0.000 0.921 18 S CB -0.067 63.081 63.200 -0.088 0.000 0.785 18 S HN 0.991 nan 8.310 nan 0.000 0.517 19 A N -0.043 122.469 122.820 -0.514 0.000 2.586 19 A HA 0.638 5.002 4.320 0.072 0.000 0.296 19 A C -0.475 176.718 177.584 -0.651 0.000 1.040 19 A CA -0.326 51.359 52.037 -0.587 0.000 0.701 19 A CB -0.136 18.726 19.000 -0.230 0.000 1.277 19 A HN 0.863 nan 8.150 nan 0.000 0.413 20 A N 1.478 123.849 122.820 -0.747 0.000 2.563 20 A HA 0.430 4.793 4.320 0.072 0.000 0.256 20 A C 1.423 178.795 177.584 -0.352 0.000 1.056 20 A CA 1.072 52.609 52.037 -0.833 0.000 0.775 20 A CB -0.216 18.374 19.000 -0.683 0.000 0.973 20 A HN 2.063 nan 8.150 nan 0.000 0.516 21 S N 2.374 117.948 115.700 -0.210 0.000 2.412 21 S HA 0.007 4.520 4.470 0.072 0.000 0.199 21 S C 1.476 176.057 174.600 -0.031 0.000 1.099 21 S CA 1.100 59.251 58.200 -0.082 0.000 1.243 21 S CB -0.527 62.659 63.200 -0.024 0.000 0.996 21 S HN 1.503 nan 8.310 nan 0.000 0.402 22 S N 0.613 116.326 115.700 0.022 0.000 2.686 22 S HA 0.338 4.851 4.470 0.072 0.000 0.270 22 S C 1.135 175.771 174.600 0.060 0.000 1.194 22 S CA 0.081 58.300 58.200 0.031 0.000 0.990 22 S CB 0.992 64.211 63.200 0.031 0.000 1.029 22 S HN 0.716 nan 8.310 nan 0.000 0.560 23 S N 0.110 115.841 115.700 0.052 0.000 2.555 23 S HA 0.021 4.534 4.470 0.072 0.000 0.230 23 S C 0.705 175.358 174.600 0.090 0.000 0.978 23 S CA 0.189 58.430 58.200 0.068 0.000 0.934 23 S CB -0.720 62.509 63.200 0.049 0.000 0.766 23 S HN 0.692 nan 8.310 nan 0.000 0.533 24 N N 0.242 118.991 118.700 0.082 0.000 2.230 24 N HA 0.145 4.928 4.740 0.072 0.000 0.202 24 N C 0.693 176.240 175.510 0.060 0.000 1.119 24 N CA -0.024 53.066 53.050 0.068 0.000 0.851 24 N CB -0.152 38.357 38.487 0.035 0.000 0.990 24 N HN 0.557 nan 8.380 nan 0.000 0.497 25 Y N 1.337 121.620 120.300 -0.029 0.000 2.114 25 Y HA -0.318 4.273 4.550 0.068 0.000 0.282 25 Y C 2.278 178.121 175.900 -0.095 0.000 1.165 25 Y CA 1.680 59.735 58.100 -0.074 0.000 1.148 25 Y CB -0.392 38.023 38.460 -0.075 0.000 0.972 25 Y HN 0.044 nan 8.280 nan 0.000 0.504 26 c N 0.949 119.574 118.600 0.041 0.000 2.429 26 c HA -0.175 4.439 4.570 0.072 0.000 0.277 26 c C 2.532 176.517 174.090 -0.174 0.000 1.262 26 c CA 1.253 57.534 56.329 -0.079 0.000 1.733 26 c CB -1.349 41.220 42.510 0.098 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.483 27 N N 0.780 119.475 118.700 -0.008 0.000 2.104 27 N HA -0.154 4.629 4.740 0.072 0.000 0.190 27 N C 1.782 177.253 175.510 -0.064 0.000 1.024 27 N CA 1.428 54.509 53.050 0.052 0.000 0.853 27 N CB -0.505 38.038 38.487 0.092 0.000 1.008 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.268 119.448 119.800 -0.141 0.000 2.049 28 Q HA 0.089 4.472 4.340 0.072 0.000 0.198 28 Q C 2.070 177.903 176.000 -0.278 0.000 0.971 28 Q CA 0.849 56.544 55.803 -0.181 0.000 0.833 28 Q CB 0.002 28.630 28.738 -0.184 0.000 0.896 28 Q HN 0.299 nan 8.270 nan 0.000 0.434 29 M N -0.181 119.124 119.600 -0.491 0.000 2.132 29 M HA -0.082 4.441 4.480 0.072 0.000 0.263 29 M C 2.115 178.247 176.300 -0.280 0.000 1.065 29 M CA 1.148 56.093 55.300 -0.593 0.000 1.122 29 M CB -0.491 31.326 32.600 -1.304 0.000 1.365 29 M HN 0.312 nan 8.290 nan 0.000 0.411 30 M N 0.080 119.545 119.600 -0.226 0.000 2.149 30 M HA -0.202 4.321 4.480 0.072 0.000 0.261 30 M C 2.083 178.334 176.300 -0.082 0.000 1.064 30 M CA 1.582 56.788 55.300 -0.157 0.000 1.102 30 M CB -1.277 31.033 32.600 -0.484 0.000 1.369 30 M HN 0.273 nan 8.290 nan 0.000 0.408 31 K N -0.182 120.172 120.400 -0.077 0.000 2.025 31 K HA -0.072 4.292 4.320 0.072 0.000 0.207 31 K C 2.046 178.620 176.600 -0.043 0.000 1.049 31 K CA 1.505 57.775 56.287 -0.028 0.000 0.933 31 K CB 0.108 32.596 32.500 -0.020 0.000 0.714 31 K HN 0.134 nan 8.250 nan 0.000 0.438 32 S N 0.661 116.311 115.700 -0.082 0.000 2.419 32 S HA -0.031 4.483 4.470 0.072 0.000 0.233 32 S C 1.326 175.895 174.600 -0.052 0.000 1.016 32 S CA 0.898 59.051 58.200 -0.078 0.000 0.974 32 S CB -0.050 63.076 63.200 -0.123 0.000 0.786 32 S HN 0.268 nan 8.310 nan 0.000 0.492 33 R N 1.433 121.910 120.500 -0.038 0.000 2.426 33 R HA 0.268 4.651 4.340 0.072 0.000 0.263 33 R C -0.091 176.194 176.300 -0.024 0.000 0.961 33 R CA -0.170 55.921 56.100 -0.016 0.000 1.086 33 R CB -0.851 29.470 30.300 0.035 0.000 1.186 33 R HN 0.247 nan 8.270 nan 0.000 0.537 34 N N 0.438 119.128 118.700 -0.016 0.000 2.741 34 N HA -0.177 4.606 4.740 0.072 0.000 0.250 34 N C 0.143 175.651 175.510 -0.004 0.000 1.115 34 N CA 0.618 53.666 53.050 -0.004 0.000 0.724 34 N CB -1.468 37.015 38.487 -0.006 0.000 1.090 34 N HN 0.308 nan 8.380 nan 0.000 0.558 35 L N -0.210 121.007 121.223 -0.009 0.000 2.629 35 L HA 0.138 4.521 4.340 0.072 0.000 0.230 35 L C 1.471 178.377 176.870 0.060 0.000 1.151 35 L CA 1.080 55.915 54.840 -0.008 0.000 0.924 35 L CB -0.018 42.002 42.059 -0.064 0.000 1.137 35 L HN 0.313 nan 8.230 nan 0.000 0.457 36 T N -6.085 108.523 114.554 0.090 0.000 3.192 36 T HA 0.067 4.461 4.350 0.072 0.000 0.295 36 T C 1.281 176.105 174.700 0.207 0.000 0.947 36 T CA -0.418 61.789 62.100 0.177 0.000 0.916 36 T CB 0.434 69.422 68.868 0.201 0.000 1.169 36 T HN 0.046 nan 8.240 nan 0.000 0.540 37 K N 1.705 122.179 120.400 0.123 0.000 1.969 37 K HA -0.147 4.216 4.320 0.072 0.000 0.216 37 K C 1.262 177.966 176.600 0.174 0.000 1.048 37 K CA 2.309 58.670 56.287 0.125 0.000 0.948 37 K CB -0.121 32.413 32.500 0.057 0.000 0.726 37 K HN 0.227 nan 8.250 nan 0.000 0.442 38 D N -0.001 120.417 120.400 0.029 0.000 2.301 38 D HA 0.004 4.687 4.640 0.072 0.000 0.206 38 D C 0.437 176.388 176.300 -0.582 0.000 0.979 38 D CA 0.547 54.480 54.000 -0.111 0.000 0.874 38 D CB 0.433 41.176 40.800 -0.095 0.000 0.968 38 D HN 0.361 nan 8.370 nan 0.000 0.510 39 R N -1.160 119.085 120.500 -0.425 0.000 2.733 39 R HA 0.487 4.871 4.340 0.072 0.000 0.272 39 R C -1.414 174.827 176.300 -0.099 0.000 1.029 39 R CA -0.777 54.992 56.100 -0.551 0.000 0.888 39 R CB 0.588 30.669 30.300 -0.365 0.000 1.251 39 R HN -0.189 nan 8.270 nan 0.000 0.464 40 c N 1.520 120.124 118.600 0.007 0.000 2.373 40 c HA 0.332 4.945 4.570 0.072 0.000 0.354 40 c C 0.354 174.513 174.090 0.115 0.000 1.249 40 c CA -0.455 55.958 56.329 0.139 0.000 1.784 40 c CB -0.021 42.548 42.510 0.099 0.000 2.408 40 c HN 0.705 nan 8.230 nan 0.000 0.542 41 K N 4.455 124.957 120.400 0.169 0.000 2.383 41 K HA 0.106 4.469 4.320 0.072 0.000 0.286 41 K C -1.621 175.103 176.600 0.206 0.000 1.051 41 K CA -0.851 55.507 56.287 0.117 0.000 0.974 41 K CB 0.764 33.295 32.500 0.053 0.000 0.968 41 K HN 0.350 nan 8.250 nan 0.000 0.475 42 P HA -0.161 nan 4.420 nan 0.000 0.214 42 P C -0.519 176.881 177.300 0.167 0.000 1.163 42 P CA 0.764 63.929 63.100 0.109 0.000 0.883 42 P CB 0.283 32.013 31.700 0.050 0.000 0.788 43 V N -0.764 119.218 119.914 0.113 0.000 2.638 43 V HA 0.523 4.686 4.120 0.072 0.000 0.306 43 V C -0.621 175.474 176.094 0.001 0.000 1.052 43 V CA -0.566 61.782 62.300 0.080 0.000 0.885 43 V CB 1.710 33.567 31.823 0.056 0.000 0.999 43 V HN -0.026 nan 8.190 nan 0.000 0.424 44 N N 1.485 120.142 118.700 -0.072 0.000 2.371 44 N HA 0.573 5.356 4.740 0.072 0.000 0.280 44 N C -1.167 174.128 175.510 -0.358 0.000 1.084 44 N CA -0.259 52.645 53.050 -0.244 0.000 0.892 44 N CB 2.418 40.683 38.487 -0.369 0.000 1.653 44 N HN 0.622 nan 8.380 nan 0.000 0.480 45 T N 2.466 116.703 114.554 -0.529 0.000 2.823 45 T HA 0.533 4.926 4.350 0.072 0.000 0.279 45 T C -1.024 173.262 174.700 -0.690 0.000 0.998 45 T CA -0.139 61.595 62.100 -0.609 0.000 0.994 45 T CB 0.270 68.550 68.868 -0.980 0.000 0.960 45 T HN 0.246 nan 8.240 nan 0.000 0.448 46 F N 1.644 121.433 119.950 -0.268 0.000 2.469 46 F HA 0.580 5.157 4.527 0.084 0.000 0.332 46 F C -0.018 175.512 175.800 -0.449 0.000 1.103 46 F CA -0.976 56.868 58.000 -0.260 0.000 0.979 46 F CB 1.542 40.507 39.000 -0.059 0.000 1.137 46 F HN 0.178 nan 8.300 nan 0.000 0.463 47 V N 3.664 123.474 119.914 -0.174 0.000 2.398 47 V HA 0.219 4.382 4.120 0.072 0.000 0.286 47 V C 0.318 176.287 176.094 -0.209 0.000 1.026 47 V CA -0.687 61.496 62.300 -0.196 0.000 0.868 47 V CB 1.236 33.077 31.823 0.030 0.000 0.982 47 V HN 0.737 nan 8.190 nan 0.000 0.443 48 H N 1.396 120.514 119.070 0.081 0.000 2.551 48 H HA 0.279 4.881 4.556 0.077 0.000 0.271 48 H C 0.635 175.992 175.328 0.048 0.000 0.984 48 H CA -0.142 55.937 56.048 0.051 0.000 1.164 48 H CB 0.497 30.259 29.762 0.000 0.000 1.437 48 H HN 0.592 nan 8.280 nan 0.000 0.550 49 E N 1.284 121.560 120.200 0.126 0.000 2.351 49 E HA 0.109 4.502 4.350 0.072 0.000 0.255 49 E C 0.705 177.363 176.600 0.095 0.000 1.188 49 E CA -0.274 56.185 56.400 0.098 0.000 0.940 49 E CB 0.921 30.669 29.700 0.080 0.000 1.094 49 E HN 0.230 nan 8.360 nan 0.000 0.474 50 S N 0.045 115.790 115.700 0.076 0.000 2.584 50 S HA 0.006 4.520 4.470 0.072 0.000 0.270 50 S C 1.131 175.778 174.600 0.078 0.000 1.346 50 S CA -0.618 57.624 58.200 0.071 0.000 1.018 50 S CB 0.602 63.834 63.200 0.053 0.000 0.899 50 S HN 0.480 nan 8.310 nan 0.000 0.542 51 L N 2.164 123.434 121.223 0.079 0.000 2.083 51 L HA 0.038 4.422 4.340 0.072 0.000 0.209 51 L C 2.567 179.473 176.870 0.060 0.000 1.083 51 L CA 2.334 57.227 54.840 0.087 0.000 0.752 51 L CB -1.593 40.515 42.059 0.082 0.000 0.899 51 L HN 0.952 nan 8.230 nan 0.000 0.433 52 A N -0.747 122.100 122.820 0.045 0.000 1.883 52 A HA -0.241 4.122 4.320 0.072 0.000 0.217 52 A C 2.018 179.616 177.584 0.023 0.000 1.186 52 A CA 1.991 54.044 52.037 0.028 0.000 0.624 52 A CB -0.909 18.107 19.000 0.027 0.000 0.822 52 A HN 0.510 nan 8.150 nan 0.000 0.444 53 D N -0.505 119.915 120.400 0.035 0.000 2.117 53 D HA -0.089 4.594 4.640 0.072 0.000 0.197 53 D C 2.028 178.344 176.300 0.026 0.000 0.987 53 D CA 1.351 55.370 54.000 0.032 0.000 0.829 53 D CB -0.315 40.511 40.800 0.044 0.000 0.961 53 D HN 0.215 nan 8.370 nan 0.000 0.460 54 V N 0.562 120.504 119.914 0.047 0.000 2.379 54 V HA -0.211 3.952 4.120 0.072 0.000 0.245 54 V C 2.370 178.450 176.094 -0.023 0.000 1.044 54 V CA 1.448 63.780 62.300 0.053 0.000 1.036 54 V CB -0.477 31.436 31.823 0.151 0.000 0.664 54 V HN 0.195 nan 8.190 nan 0.000 0.453 55 Q N -0.122 119.661 119.800 -0.029 0.000 2.170 55 Q HA -0.138 4.245 4.340 0.072 0.000 0.203 55 Q C 2.345 178.282 176.000 -0.106 0.000 0.976 55 Q CA 1.536 57.285 55.803 -0.090 0.000 0.858 55 Q CB -0.377 28.330 28.738 -0.053 0.000 0.907 55 Q HN 0.676 nan 8.270 nan 0.000 0.433 56 A N 0.311 123.091 122.820 -0.066 0.000 2.070 56 A HA -0.111 4.253 4.320 0.072 0.000 0.220 56 A C 2.212 179.720 177.584 -0.126 0.000 1.159 56 A CA 0.899 52.893 52.037 -0.071 0.000 0.656 56 A CB -0.442 18.541 19.000 -0.028 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -0.876 118.956 119.914 -0.137 0.000 2.568 57 V HA -0.320 3.843 4.120 0.072 0.000 0.253 57 V C 2.305 178.242 176.094 -0.262 0.000 1.072 57 V CA 1.846 64.042 62.300 -0.173 0.000 1.084 57 V CB -1.159 30.591 31.823 -0.121 0.000 0.676 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N -0.179 118.211 118.600 -0.350 0.000 2.466 58 c HA -0.010 4.603 4.570 0.072 0.000 0.283 58 c C 2.223 175.889 174.090 -0.708 0.000 1.472 58 c CA 0.909 56.842 56.329 -0.660 0.000 1.765 58 c CB -1.385 40.815 42.510 -0.517 0.000 1.724 58 c HN 0.546 nan 8.230 nan 0.000 0.560 59 S N -0.599 114.887 115.700 -0.357 0.000 2.663 59 S HA 0.150 4.663 4.470 0.072 0.000 0.243 59 S C 0.668 175.196 174.600 -0.120 0.000 1.009 59 S CA -0.186 57.898 58.200 -0.192 0.000 0.988 59 S CB 0.267 63.414 63.200 -0.087 0.000 0.896 59 S HN 0.676 nan 8.310 nan 0.000 0.502 60 Q N 1.275 120.951 119.800 -0.206 0.000 3.078 60 Q HA 0.365 4.748 4.340 0.072 0.000 0.209 60 Q C -0.009 175.901 176.000 -0.151 0.000 1.169 60 Q CA -0.672 54.830 55.803 -0.502 0.000 0.335 60 Q CB 0.318 28.453 28.738 -1.006 0.000 5.772 60 Q HN 0.049 nan 8.270 nan 0.000 0.311 61 K N 2.419 122.664 120.400 -0.258 0.000 2.315 61 K HA 0.059 4.422 4.320 0.072 0.000 0.291 61 K C -0.617 175.972 176.600 -0.019 0.000 1.074 61 K CA 0.060 56.377 56.287 0.050 0.000 0.936 61 K CB 0.018 32.578 32.500 0.101 0.000 1.049 61 K HN 0.354 nan 8.250 nan 0.000 0.471 62 N N 3.764 122.409 118.700 -0.092 0.000 2.475 62 N HA 0.084 4.867 4.740 0.072 0.000 0.267 62 N C -0.738 174.597 175.510 -0.291 0.000 1.169 62 N CA -0.400 52.363 53.050 -0.479 0.000 0.947 62 N CB 0.660 38.947 38.487 -0.334 0.000 1.061 62 N HN 0.322 nan 8.380 nan 0.000 0.466 63 V N 0.459 120.172 119.914 -0.336 0.000 3.159 63 V HA 0.796 4.959 4.120 0.072 0.000 0.308 63 V C -0.143 175.842 176.094 -0.181 0.000 1.190 63 V CA -1.207 60.978 62.300 -0.192 0.000 1.037 63 V CB 0.989 32.728 31.823 -0.139 0.000 1.060 63 V HN 0.694 nan 8.190 nan 0.000 0.437 64 A N 0.998 123.748 122.820 -0.116 0.000 2.445 64 A HA 0.572 4.936 4.320 0.072 0.000 0.242 64 A C 0.399 177.939 177.584 -0.073 0.000 1.075 64 A CA -0.001 51.983 52.037 -0.089 0.000 0.777 64 A CB -0.103 18.861 19.000 -0.060 0.000 1.013 64 A HN 1.220 nan 8.150 nan 0.000 0.493 65 c N 1.328 119.896 118.600 -0.054 0.000 2.443 65 c HA 0.312 4.925 4.570 0.072 0.000 0.369 65 c C 2.179 176.263 174.090 -0.010 0.000 1.241 65 c CA -0.467 55.849 56.329 -0.021 0.000 2.413 65 c CB 0.910 43.415 42.510 -0.008 0.000 2.451 65 c HN 1.110 nan 8.230 nan 0.000 0.595 66 K N 1.687 122.097 120.400 0.017 0.000 2.103 66 K HA -0.182 4.181 4.320 0.072 0.000 0.207 66 K C 1.453 178.054 176.600 0.001 0.000 1.048 66 K CA 2.225 58.521 56.287 0.015 0.000 0.930 66 K CB -0.157 32.369 32.500 0.044 0.000 0.716 66 K HN 0.842 nan 8.250 nan 0.000 0.444 67 N N -0.656 118.038 118.700 -0.010 0.000 2.461 67 N HA 0.006 4.789 4.740 0.072 0.000 0.188 67 N C 0.955 176.450 175.510 -0.026 0.000 1.134 67 N CA 1.058 54.093 53.050 -0.026 0.000 0.878 67 N CB 0.415 38.869 38.487 -0.055 0.000 0.972 67 N HN 0.377 nan 8.380 nan 0.000 0.456 68 G N -0.925 107.861 108.800 -0.023 0.000 2.213 68 G HA2 -0.303 3.701 3.960 0.072 0.000 0.236 68 G HA3 -0.303 3.701 3.960 0.072 0.000 0.236 68 G C -0.125 174.759 174.900 -0.028 0.000 0.991 68 G CA 0.110 45.195 45.100 -0.024 0.000 0.629 68 G HN 0.498 nan 8.290 nan 0.000 0.517 69 Q N 0.370 120.152 119.800 -0.030 0.000 2.454 69 Q HA 0.438 4.821 4.340 0.072 0.000 0.247 69 Q C 1.547 177.525 176.000 -0.037 0.000 1.028 69 Q CA 0.894 56.680 55.803 -0.028 0.000 0.910 69 Q CB 0.515 29.237 28.738 -0.027 0.000 1.276 69 Q HN 0.493 nan 8.270 nan 0.000 0.489 70 T N -2.518 112.017 114.554 -0.032 0.000 3.134 70 T HA 0.047 4.440 4.350 0.072 0.000 0.260 70 T C 0.427 175.082 174.700 -0.075 0.000 1.027 70 T CA -0.333 61.731 62.100 -0.059 0.000 0.913 70 T CB -0.081 68.762 68.868 -0.042 0.000 1.046 70 T HN 0.609 nan 8.240 nan 0.000 0.553 71 N N 0.489 119.173 118.700 -0.026 0.000 2.320 71 N HA 0.149 4.932 4.740 0.072 0.000 0.237 71 N C -0.461 175.058 175.510 0.014 0.000 1.129 71 N CA -0.462 52.621 53.050 0.055 0.000 0.854 71 N CB -0.727 37.845 38.487 0.142 0.000 1.083 71 N HN 0.277 nan 8.380 nan 0.000 0.504 72 c N 0.699 119.191 118.600 -0.180 0.000 2.370 72 c HA 0.570 5.183 4.570 0.072 0.000 0.354 72 c C -0.669 173.158 174.090 -0.439 0.000 1.218 72 c CA -0.334 55.903 56.329 -0.153 0.000 2.154 72 c CB -0.395 42.050 42.510 -0.108 0.000 2.391 72 c HN 0.408 nan 8.230 nan 0.000 0.540 73 Y N 0.949 121.178 120.300 -0.118 0.000 2.457 73 Y HA 0.451 5.043 4.550 0.070 0.000 0.343 73 Y C -0.020 175.785 175.900 -0.159 0.000 0.994 73 Y CA -0.457 57.565 58.100 -0.130 0.000 1.031 73 Y CB 1.126 39.502 38.460 -0.140 0.000 1.246 73 Y HN 0.586 nan 8.280 nan 0.000 0.449 74 Q N 2.261 122.043 119.800 -0.030 0.000 2.256 74 Q HA 0.471 4.855 4.340 0.072 0.000 0.257 74 Q C -0.593 175.368 176.000 -0.064 0.000 0.936 74 Q CA -0.802 54.967 55.803 -0.057 0.000 0.903 74 Q CB 1.428 30.127 28.738 -0.065 0.000 1.263 74 Q HN 0.831 nan 8.270 nan 0.000 0.440 75 S N 3.227 118.921 115.700 -0.011 0.000 2.549 75 S HA 0.054 4.567 4.470 0.072 0.000 0.283 75 S C 0.503 175.208 174.600 0.176 0.000 1.320 75 S CA -0.382 57.823 58.200 0.009 0.000 1.058 75 S CB 0.295 63.532 63.200 0.062 0.000 0.882 75 S HN 0.631 nan 8.310 nan 0.000 0.498 76 Y N 2.417 122.801 120.300 0.141 0.000 2.181 76 Y HA 0.024 4.618 4.550 0.073 0.000 0.288 76 Y C 1.697 177.751 175.900 0.256 0.000 1.146 76 Y CA 0.371 58.559 58.100 0.146 0.000 1.164 76 Y CB -0.827 37.685 38.460 0.087 0.000 0.982 76 Y HN 0.586 nan 8.280 nan 0.000 0.515 77 S N -0.433 115.467 115.700 0.333 0.000 2.687 77 S HA 0.369 4.882 4.470 0.072 0.000 0.283 77 S C 0.298 174.850 174.600 -0.079 0.000 1.170 77 S CA -0.653 57.636 58.200 0.148 0.000 1.008 77 S CB 1.287 64.545 63.200 0.096 0.000 1.026 77 S HN 0.311 nan 8.310 nan 0.000 0.541 78 T N -0.082 114.290 114.554 -0.303 0.000 2.868 78 T HA 0.641 5.034 4.350 0.072 0.000 0.292 78 T C -0.232 174.388 174.700 -0.133 0.000 1.028 78 T CA -0.547 61.307 62.100 -0.410 0.000 1.059 78 T CB 0.109 68.762 68.868 -0.358 0.000 0.991 78 T HN 0.484 nan 8.240 nan 0.000 0.531 79 M N 1.466 121.020 119.600 -0.077 0.000 2.572 79 M HA 0.388 4.912 4.480 0.072 0.000 0.299 79 M C 0.011 176.320 176.300 0.015 0.000 1.205 79 M CA -0.923 54.375 55.300 -0.004 0.000 0.876 79 M CB 2.650 35.268 32.600 0.031 0.000 1.728 79 M HN 0.750 nan 8.290 nan 0.000 0.458 80 S N 3.218 118.945 115.700 0.045 0.000 2.481 80 S HA 0.599 5.112 4.470 0.072 0.000 0.276 80 S C -0.637 174.007 174.600 0.074 0.000 1.247 80 S CA -0.574 57.676 58.200 0.084 0.000 1.053 80 S CB -0.289 62.986 63.200 0.125 0.000 0.925 80 S HN 0.558 nan 8.310 nan 0.000 0.491 81 I N 1.624 122.225 120.570 0.052 0.000 3.074 81 I HA 0.708 4.921 4.170 0.072 0.000 0.310 81 I C -0.976 175.149 176.117 0.012 0.000 1.153 81 I CA -0.830 60.426 61.300 -0.073 0.000 0.993 81 I CB 2.412 40.393 38.000 -0.031 0.000 1.237 81 I HN 0.342 nan 8.210 nan 0.000 0.443 82 T N 1.638 116.183 114.554 -0.015 0.000 2.881 82 T HA 0.349 4.742 4.350 0.072 0.000 0.291 82 T C -1.154 173.608 174.700 0.104 0.000 0.990 82 T CA -0.400 61.766 62.100 0.110 0.000 0.976 82 T CB 1.116 70.101 68.868 0.195 0.000 0.970 82 T HN 0.502 nan 8.240 nan 0.000 0.438 83 D N 1.953 122.398 120.400 0.076 0.000 2.225 83 D HA 0.348 5.031 4.640 0.072 0.000 0.248 83 D C -0.457 175.910 176.300 0.111 0.000 1.096 83 D CA -0.161 53.869 54.000 0.051 0.000 0.863 83 D CB 1.207 42.032 40.800 0.042 0.000 1.156 83 D HN 0.483 nan 8.370 nan 0.000 0.450 84 c N 3.174 121.831 118.600 0.096 0.000 2.301 84 c HA 0.518 5.132 4.570 0.072 0.000 0.323 84 c C 0.453 174.665 174.090 0.203 0.000 1.265 84 c CA -0.789 55.629 56.329 0.149 0.000 1.503 84 c CB 0.252 42.791 42.510 0.048 0.000 2.195 84 c HN 0.497 nan 8.230 nan 0.000 0.477 85 R N 2.274 122.939 120.500 0.276 0.000 2.532 85 R HA 0.341 4.724 4.340 0.072 0.000 0.297 85 R C -0.372 176.047 176.300 0.199 0.000 0.984 85 R CA -0.329 55.909 56.100 0.230 0.000 0.884 85 R CB 1.113 31.483 30.300 0.117 0.000 1.182 85 R HN 0.890 nan 8.270 nan 0.000 0.442 86 E N 2.468 122.699 120.200 0.051 0.000 2.465 86 E HA -0.041 4.352 4.350 0.072 0.000 0.260 86 E C -0.197 176.324 176.600 -0.131 0.000 0.980 86 E CA 0.181 56.404 56.400 -0.295 0.000 0.927 86 E CB 0.715 30.232 29.700 -0.305 0.000 0.934 86 E HN 0.628 nan 8.360 nan 0.000 0.459 87 T N 1.173 115.639 114.554 -0.147 0.000 2.748 87 T HA 0.176 4.570 4.350 0.072 0.000 0.304 87 T C 1.302 175.967 174.700 -0.059 0.000 1.041 87 T CA -0.305 61.757 62.100 -0.064 0.000 1.033 87 T CB 1.261 70.099 68.868 -0.049 0.000 0.995 87 T HN 0.531 nan 8.240 nan 0.000 0.536 88 G N -0.124 108.658 108.800 -0.031 0.000 2.471 88 G HA2 -0.065 3.939 3.960 0.072 0.000 0.219 88 G HA3 -0.065 3.939 3.960 0.072 0.000 0.219 88 G C 1.473 176.357 174.900 -0.027 0.000 1.125 88 G CA 0.641 45.727 45.100 -0.024 0.000 0.775 88 G HN 0.978 nan 8.290 nan 0.000 0.548 89 S N -0.876 114.805 115.700 -0.032 0.000 2.539 89 S HA 0.316 4.830 4.470 0.072 0.000 0.221 89 S C 0.999 175.575 174.600 -0.040 0.000 0.987 89 S CA 0.337 58.520 58.200 -0.029 0.000 0.929 89 S CB 0.215 63.403 63.200 -0.020 0.000 0.832 89 S HN 0.178 nan 8.310 nan 0.000 0.492 90 S N 1.776 117.435 115.700 -0.068 0.000 2.552 90 S HA 0.390 4.903 4.470 0.072 0.000 0.289 90 S C -0.491 174.074 174.600 -0.057 0.000 1.304 90 S CA -0.020 58.124 58.200 -0.092 0.000 1.063 90 S CB 0.227 63.311 63.200 -0.193 0.000 0.848 90 S HN 0.455 nan 8.310 nan 0.000 0.499 91 K N 3.533 123.914 120.400 -0.032 0.000 2.553 91 K HA 0.300 4.663 4.320 0.072 0.000 0.250 91 K C -1.470 175.157 176.600 0.044 0.000 0.953 91 K CA -0.679 55.615 56.287 0.012 0.000 0.800 91 K CB 0.747 33.250 32.500 0.005 0.000 1.243 91 K HN 0.639 nan 8.250 nan 0.000 0.435 92 Y N 5.666 125.947 120.300 -0.031 0.000 2.702 92 Y HA 0.076 4.669 4.550 0.072 0.000 0.336 92 Y C -1.247 174.647 175.900 -0.010 0.000 1.235 92 Y CA -0.721 57.370 58.100 -0.014 0.000 1.492 92 Y CB 0.809 39.265 38.460 -0.007 0.000 1.308 92 Y HN 0.605 nan 8.280 nan 0.000 0.589 93 P HA -0.007 nan 4.420 nan 0.000 0.245 93 P C -0.797 176.313 177.300 -0.316 0.000 1.206 93 P CA 0.598 63.076 63.100 -1.037 0.000 0.781 93 P CB 0.155 31.278 31.700 -0.962 0.000 0.994 94 N N 0.454 119.052 118.700 -0.170 0.000 2.895 94 N HA 0.095 4.879 4.740 0.072 0.000 0.277 94 N C -0.332 175.162 175.510 -0.026 0.000 1.185 94 N CA -0.044 52.962 53.050 -0.073 0.000 1.106 94 N CB -0.757 37.692 38.487 -0.063 0.000 1.422 94 N HN 0.130 nan 8.380 nan 0.000 0.521 95 c N 1.421 120.035 118.600 0.024 0.000 2.629 95 c HA 0.585 5.198 4.570 0.072 0.000 0.410 95 c C 1.052 175.132 174.090 -0.016 0.000 1.339 95 c CA -0.932 55.404 56.329 0.011 0.000 1.810 95 c CB -1.335 41.283 42.510 0.180 0.000 2.549 95 c HN 0.622 nan 8.230 nan 0.000 0.589 96 A N 3.598 126.302 122.820 -0.193 0.000 2.355 96 A HA 0.840 5.203 4.320 0.072 0.000 0.317 96 A C -1.299 176.109 177.584 -0.293 0.000 1.094 96 A CA -0.360 51.614 52.037 -0.105 0.000 0.764 96 A CB 0.672 19.634 19.000 -0.064 0.000 1.230 96 A HN 0.799 nan 8.150 nan 0.000 0.448 97 Y N 0.469 120.790 120.300 0.035 0.000 2.536 97 Y HA 0.621 5.210 4.550 0.065 0.000 0.347 97 Y C 0.148 176.079 175.900 0.051 0.000 1.000 97 Y CA -0.937 57.191 58.100 0.046 0.000 1.051 97 Y CB 2.099 40.596 38.460 0.061 0.000 1.259 97 Y HN 0.628 nan 8.280 nan 0.000 0.468 98 K N 0.889 121.419 120.400 0.217 0.000 2.211 98 K HA 0.456 4.819 4.320 0.072 0.000 0.275 98 K C -1.032 175.670 176.600 0.170 0.000 1.024 98 K CA -0.237 56.138 56.287 0.147 0.000 0.887 98 K CB 0.885 33.443 32.500 0.097 0.000 1.084 98 K HN 0.636 nan 8.250 nan 0.000 0.463 99 T N 3.851 118.493 114.554 0.147 0.000 2.767 99 T HA 0.387 4.780 4.350 0.072 0.000 0.288 99 T C -0.835 173.923 174.700 0.097 0.000 0.963 99 T CA -0.409 61.782 62.100 0.151 0.000 1.019 99 T CB 0.898 69.867 68.868 0.167 0.000 0.923 99 T HN 0.591 nan 8.240 nan 0.000 0.468 100 T N 4.495 119.103 114.554 0.090 0.000 2.890 100 T HA 0.316 4.710 4.350 0.072 0.000 0.295 100 T C -0.228 174.498 174.700 0.044 0.000 0.993 100 T CA -0.825 61.310 62.100 0.057 0.000 0.979 100 T CB 1.311 70.213 68.868 0.057 0.000 0.967 100 T HN 0.494 nan 8.240 nan 0.000 0.441 101 Q N 1.523 121.335 119.800 0.019 0.000 2.299 101 Q HA 0.750 5.133 4.340 0.072 0.000 0.246 101 Q C -0.304 175.710 176.000 0.023 0.000 0.935 101 Q CA -0.711 55.099 55.803 0.011 0.000 0.887 101 Q CB 1.432 30.156 28.738 -0.023 0.000 1.223 101 Q HN 0.814 nan 8.270 nan 0.000 0.439 102 A N 2.357 125.196 122.820 0.032 0.000 2.599 102 A HA 0.566 4.929 4.320 0.072 0.000 0.290 102 A C -1.546 176.055 177.584 0.028 0.000 1.101 102 A CA -0.894 51.161 52.037 0.029 0.000 0.674 102 A CB 1.588 20.610 19.000 0.035 0.000 1.277 102 A HN 0.727 nan 8.150 nan 0.000 0.419 103 N N 1.130 119.839 118.700 0.015 0.000 2.576 103 N HA 0.435 5.219 4.740 0.072 0.000 0.269 103 N C -1.386 174.108 175.510 -0.026 0.000 1.058 103 N CA -0.204 52.843 53.050 -0.004 0.000 0.860 103 N CB 1.587 40.066 38.487 -0.012 0.000 1.249 103 N HN 0.621 nan 8.380 nan 0.000 0.525 104 K N 0.327 120.710 120.400 -0.030 0.000 2.499 104 K HA 0.420 4.783 4.320 0.072 0.000 0.277 104 K C -0.785 175.769 176.600 -0.077 0.000 1.025 104 K CA -0.803 55.461 56.287 -0.040 0.000 0.900 104 K CB 1.981 34.516 32.500 0.058 0.000 1.494 104 K HN 0.336 nan 8.250 nan 0.000 0.442 105 H N 1.272 120.365 119.070 0.039 0.000 2.652 105 H HA 0.254 4.848 4.556 0.063 0.000 0.349 105 H C 0.029 175.356 175.328 -0.002 0.000 1.099 105 H CA -0.040 56.022 56.048 0.023 0.000 1.417 105 H CB 0.757 30.529 29.762 0.018 0.000 1.457 105 H HN 0.470 nan 8.280 nan 0.000 0.568 106 I N 0.048 120.663 120.570 0.075 0.000 2.648 106 I HA 0.524 4.738 4.170 0.072 0.000 0.304 106 I C -0.550 175.448 176.117 -0.198 0.000 1.009 106 I CA -0.949 60.298 61.300 -0.089 0.000 1.114 106 I CB 1.732 39.712 38.000 -0.034 0.000 1.293 106 I HN 0.325 nan 8.210 nan 0.000 0.449 107 I N 5.862 126.179 120.570 -0.423 0.000 2.418 107 I HA 0.515 4.728 4.170 0.072 0.000 0.287 107 I C -0.466 175.364 176.117 -0.478 0.000 1.008 107 I CA -0.906 60.195 61.300 -0.331 0.000 1.104 107 I CB 1.951 39.804 38.000 -0.244 0.000 1.264 107 I HN 0.571 nan 8.210 nan 0.000 0.438 108 V N 2.594 122.334 119.914 -0.290 0.000 3.040 108 V HA 0.925 5.088 4.120 0.072 0.000 0.312 108 V C -0.172 175.857 176.094 -0.108 0.000 1.115 108 V CA -0.780 61.358 62.300 -0.269 0.000 0.998 108 V CB 1.765 33.416 31.823 -0.285 0.000 1.042 108 V HN 0.740 nan 8.190 nan 0.000 0.433 109 A N 1.538 124.334 122.820 -0.041 0.000 2.309 109 A HA 0.774 5.137 4.320 0.072 0.000 0.298 109 A C -0.120 177.396 177.584 -0.114 0.000 1.165 109 A CA -0.306 51.749 52.037 0.030 0.000 0.821 109 A CB 0.424 19.518 19.000 0.157 0.000 1.102 109 A HN 1.192 nan 8.150 nan 0.000 0.500 110 c N 1.606 120.114 118.600 -0.154 0.000 2.507 110 c HA 0.901 5.514 4.570 0.072 0.000 0.319 110 c C -0.142 173.642 174.090 -0.509 0.000 1.208 110 c CA -0.400 55.625 56.329 -0.506 0.000 1.619 110 c CB 0.841 42.787 42.510 -0.940 0.000 2.230 110 c HN 1.030 nan 8.230 nan 0.000 0.492 111 E N 1.099 121.003 120.200 -0.493 0.000 2.422 111 E HA 0.590 4.983 4.350 0.072 0.000 0.280 111 E C -0.354 176.244 176.600 -0.003 0.000 1.091 111 E CA -0.245 56.092 56.400 -0.105 0.000 0.849 111 E CB 1.088 30.788 29.700 -0.001 0.000 1.353 111 E HN 1.682 nan 8.360 nan 0.000 0.449 112 G N 0.942 109.828 108.800 0.144 0.000 2.757 112 G HA2 -0.187 3.816 3.960 0.072 0.000 0.638 112 G HA3 -0.187 3.816 3.960 0.072 0.000 0.638 112 G C -1.134 173.849 174.900 0.139 0.000 1.344 112 G CA -0.231 44.931 45.100 0.104 0.000 0.855 112 G HN 0.835 nan 8.290 nan 0.000 0.537 113 N N 0.963 119.709 118.700 0.077 0.000 2.540 113 N HA 0.513 5.296 4.740 0.072 0.000 0.275 113 N C -1.757 173.777 175.510 0.039 0.000 1.053 113 N CA -1.108 51.979 53.050 0.062 0.000 0.876 113 N CB 1.279 39.788 38.487 0.038 0.000 1.284 113 N HN 0.717 nan 8.380 nan 0.000 0.518 114 P HA -0.031 nan 4.420 nan 0.000 0.269 114 P C -1.095 176.254 177.300 0.082 0.000 1.215 114 P CA 0.010 63.141 63.100 0.051 0.000 0.780 114 P CB 0.669 32.385 31.700 0.027 0.000 0.898 115 Y N 3.062 123.325 120.300 -0.062 0.000 2.640 115 Y HA 0.318 4.913 4.550 0.076 0.000 0.355 115 Y C 0.224 176.053 175.900 -0.119 0.000 1.088 115 Y CA -0.290 57.758 58.100 -0.086 0.000 1.443 115 Y CB -0.354 38.046 38.460 -0.101 0.000 1.224 115 Y HN 0.259 nan 8.280 nan 0.000 0.516 116 V N 3.740 123.485 119.914 -0.282 0.000 3.158 116 V HA 0.761 4.924 4.120 0.072 0.000 0.311 116 V C -2.933 172.897 176.094 -0.440 0.000 1.181 116 V CA -3.411 58.701 62.300 -0.315 0.000 1.054 116 V CB 1.951 33.671 31.823 -0.172 0.000 1.085 116 V HN 0.410 nan 8.190 nan 0.000 0.446 117 P HA 0.318 nan 4.420 nan 0.000 0.271 117 P C 0.312 177.219 177.300 -0.654 0.000 1.216 117 P CA 0.293 62.915 63.100 -0.797 0.000 0.771 117 P CB 0.982 31.807 31.700 -1.459 0.000 0.864 118 V N -0.500 119.210 119.914 -0.341 0.000 3.382 118 V HA 0.424 4.588 4.120 0.072 0.000 0.296 118 V C -0.259 175.990 176.094 0.259 0.000 1.529 118 V CA 0.063 62.359 62.300 -0.006 0.000 1.048 118 V CB -0.810 31.011 31.823 -0.003 0.000 0.878 118 V HN 0.637 nan 8.190 nan 0.000 0.442 119 H N -0.324 118.837 119.070 0.151 0.000 3.140 119 H HA 0.531 5.130 4.556 0.072 0.000 0.336 119 H C -2.242 173.256 175.328 0.283 0.000 1.142 119 H CA -0.781 55.431 56.048 0.273 0.000 1.308 119 H CB 1.591 31.420 29.762 0.112 0.000 1.970 119 H HN 0.123 nan 8.280 nan 0.000 0.521 120 F N 4.649 124.308 119.950 -0.484 0.000 2.371 120 F HA 0.236 4.764 4.527 0.003 0.000 0.363 120 F C 0.558 175.828 175.800 -0.884 0.000 1.122 120 F CA -0.194 57.454 58.000 -0.585 0.000 1.129 120 F CB 0.924 39.378 39.000 -0.911 0.000 1.173 120 F HN 0.797 nan 8.300 nan 0.000 0.489 121 D N 3.526 123.421 120.400 -0.842 0.000 2.216 121 D HA 0.343 5.027 4.640 0.072 0.000 0.208 121 D C -0.060 176.121 176.300 -0.199 0.000 0.960 121 D CA 1.289 55.064 54.000 -0.374 0.000 0.861 121 D CB 0.432 41.149 40.800 -0.138 0.000 0.985 121 D HN 0.616 nan 8.370 nan 0.000 0.493 122 A N -1.302 121.271 122.820 -0.413 0.000 2.452 122 A HA 0.518 4.881 4.320 0.072 0.000 0.294 122 A C -1.416 176.055 177.584 -0.188 0.000 1.010 122 A CA -0.257 51.707 52.037 -0.121 0.000 0.613 122 A CB 0.300 19.274 19.000 -0.043 0.000 1.363 122 A HN 0.183 nan 8.150 nan 0.000 0.463 123 S N -0.507 115.237 115.700 0.074 0.000 2.526 123 S HA 0.896 5.409 4.470 0.072 0.000 0.293 123 S C -0.193 174.455 174.600 0.080 0.000 1.092 123 S CA 0.047 58.308 58.200 0.102 0.000 0.980 123 S CB 1.079 64.416 63.200 0.227 0.000 1.048 123 S HN 2.337 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.971 119.914 0.095 0.000 2.409 124 V HA 0.000 4.163 4.120 0.072 0.000 0.244 124 V CA 0.000 62.358 62.300 0.097 0.000 1.235 124 V CB 0.000 31.849 31.823 0.044 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556