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 1rnm_1_E 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 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.815 122.027 120.200 0.019 0.000 2.321 2 E HA 0.234 4.587 4.350 0.004 0.000 0.278 2 E C -1.260 175.358 176.600 0.031 0.000 0.902 2 E CA -0.549 55.865 56.400 0.024 0.000 0.758 2 E CB 2.007 31.721 29.700 0.024 0.000 1.213 2 E HN 0.411 nan 8.360 nan 0.000 0.426 3 T N 0.265 114.839 114.554 0.034 0.000 2.766 3 T HA 0.305 4.657 4.350 0.004 0.000 0.295 3 T C 1.279 176.009 174.700 0.050 0.000 1.024 3 T CA 0.111 62.233 62.100 0.036 0.000 1.018 3 T CB 1.332 70.220 68.868 0.033 0.000 1.002 3 T HN 0.509 nan 8.240 nan 0.000 0.532 4 A N 0.965 123.814 122.820 0.049 0.000 1.933 4 A HA 0.197 4.520 4.320 0.004 0.000 0.218 4 A C 2.637 180.277 177.584 0.093 0.000 1.175 4 A CA 1.673 53.750 52.037 0.067 0.000 0.628 4 A CB -1.497 17.530 19.000 0.046 0.000 0.814 4 A HN 1.208 nan 8.150 nan 0.000 0.444 5 A N -0.267 122.591 122.820 0.064 0.000 1.930 5 A HA 0.236 4.558 4.320 0.004 0.000 0.217 5 A C 2.445 180.113 177.584 0.139 0.000 1.175 5 A CA 1.813 53.896 52.037 0.077 0.000 0.627 5 A CB -0.843 18.175 19.000 0.030 0.000 0.815 5 A HN 0.995 nan 8.150 nan 0.000 0.443 6 A N -0.262 122.618 122.820 0.100 0.000 1.968 6 A HA -0.095 4.227 4.320 0.004 0.000 0.217 6 A C 2.089 179.731 177.584 0.097 0.000 1.169 6 A CA 1.805 53.896 52.037 0.091 0.000 0.638 6 A CB -0.375 18.659 19.000 0.057 0.000 0.812 6 A HN 0.544 nan 8.150 nan 0.000 0.446 7 K N -1.353 119.110 120.400 0.104 0.000 2.097 7 K HA -0.137 4.186 4.320 0.004 0.000 0.205 7 K C 1.756 178.420 176.600 0.108 0.000 1.050 7 K CA 1.555 57.892 56.287 0.084 0.000 0.938 7 K CB -0.318 32.234 32.500 0.087 0.000 0.718 7 K HN 0.415 nan 8.250 nan 0.000 0.442 8 F N 2.065 122.053 119.950 0.064 0.000 2.146 8 F HA -0.132 4.397 4.527 0.004 0.000 0.298 8 F C 1.776 177.638 175.800 0.104 0.000 1.096 8 F CA 1.670 59.754 58.000 0.141 0.000 1.275 8 F CB 0.015 39.094 39.000 0.132 0.000 1.008 8 F HN 0.110 nan 8.300 nan 0.000 0.480 9 E N 0.013 120.353 120.200 0.233 0.000 2.051 9 E HA -0.261 4.092 4.350 0.004 0.000 0.192 9 E C 2.319 178.904 176.600 -0.024 0.000 0.991 9 E CA 1.335 57.800 56.400 0.109 0.000 0.799 9 E CB -0.295 29.490 29.700 0.143 0.000 0.748 9 E HN 0.377 nan 8.360 nan 0.000 0.449 10 R N 0.913 121.397 120.500 -0.027 0.000 2.081 10 R HA -0.168 4.174 4.340 0.004 0.000 0.235 10 R C 2.131 178.349 176.300 -0.136 0.000 1.131 10 R CA 1.577 57.646 56.100 -0.051 0.000 0.960 10 R CB 0.049 30.327 30.300 -0.037 0.000 0.856 10 R HN 0.204 nan 8.270 nan 0.000 0.436 11 Q N -1.442 118.174 119.800 -0.307 0.000 2.245 11 Q HA -0.084 4.258 4.340 0.004 0.000 0.201 11 Q C 0.990 176.349 176.000 -1.068 0.000 0.955 11 Q CA 0.860 56.276 55.803 -0.645 0.000 0.870 11 Q CB 0.394 28.619 28.738 -0.855 0.000 0.945 11 Q HN 0.594 nan 8.270 nan 0.000 0.461 12 H N -2.040 116.693 119.070 -0.563 0.000 3.241 12 H HA 0.241 4.800 4.556 0.005 0.000 0.260 12 H C 0.171 175.317 175.328 -0.303 0.000 1.084 12 H CA 0.008 55.652 56.048 -0.673 0.000 1.203 12 H CB 0.891 30.049 29.762 -1.007 0.000 1.524 12 H HN 0.094 nan 8.280 nan 0.000 0.521 13 M N 1.323 120.892 119.600 -0.052 0.000 2.209 13 M HA 0.190 4.672 4.480 0.004 0.000 0.355 13 M C -0.382 175.972 176.300 0.090 0.000 1.171 13 M CA -0.047 55.279 55.300 0.042 0.000 1.069 13 M CB 1.570 34.205 32.600 0.058 0.000 1.622 13 M HN -0.031 nan 8.290 nan 0.000 0.459 14 D N 1.172 121.597 120.400 0.042 0.000 2.735 14 D HA 0.219 4.862 4.640 0.004 0.000 0.291 14 D C 0.360 176.717 176.300 0.094 0.000 1.205 14 D CA -0.072 53.950 54.000 0.037 0.000 0.777 14 D CB 0.598 41.399 40.800 0.001 0.000 1.234 14 D HN 0.497 nan 8.370 nan 0.000 0.520 15 S N -1.162 114.588 115.700 0.084 0.000 2.555 15 S HA -0.061 4.411 4.470 0.004 0.000 0.230 15 S C 1.710 176.366 174.600 0.093 0.000 0.978 15 S CA 0.082 58.340 58.200 0.096 0.000 0.934 15 S CB 0.128 63.373 63.200 0.074 0.000 0.766 15 S HN 0.214 nan 8.310 nan 0.000 0.533 16 S N 1.748 117.500 115.700 0.087 0.000 2.428 16 S HA 0.023 4.495 4.470 0.004 0.000 0.230 16 S C 1.138 175.777 174.600 0.065 0.000 1.014 16 S CA 0.882 59.120 58.200 0.063 0.000 0.957 16 S CB -0.233 62.993 63.200 0.044 0.000 0.784 16 S HN 0.848 nan 8.310 nan 0.000 0.499 17 T N -0.422 114.197 114.554 0.109 0.000 2.912 17 T HA 0.502 4.855 4.350 0.004 0.000 0.288 17 T C 0.840 175.527 174.700 -0.022 0.000 1.030 17 T CA -0.338 61.781 62.100 0.031 0.000 1.020 17 T CB 1.873 70.747 68.868 0.011 0.000 1.056 17 T HN 0.032 nan 8.240 nan 0.000 0.480 18 S N 0.242 115.869 115.700 -0.123 0.000 2.528 18 S HA 0.556 5.029 4.470 0.004 0.000 0.219 18 S C 0.698 175.093 174.600 -0.343 0.000 0.985 18 S CA 0.040 58.160 58.200 -0.133 0.000 0.914 18 S CB -0.403 62.749 63.200 -0.080 0.000 0.776 18 S HN 1.518 nan 8.310 nan 0.000 0.526 19 A N 0.083 122.526 122.820 -0.628 0.000 2.567 19 A HA 0.728 5.050 4.320 0.004 0.000 0.291 19 A C -0.662 176.440 177.584 -0.803 0.000 1.048 19 A CA -0.517 51.030 52.037 -0.817 0.000 0.661 19 A CB -0.021 18.759 19.000 -0.367 0.000 1.288 19 A HN 1.061 nan 8.150 nan 0.000 0.424 20 A N 0.818 123.181 122.820 -0.762 0.000 2.488 20 A HA 0.502 4.824 4.320 0.004 0.000 0.249 20 A C 1.354 178.741 177.584 -0.328 0.000 1.083 20 A CA 0.537 52.127 52.037 -0.744 0.000 0.768 20 A CB -0.339 18.262 19.000 -0.666 0.000 1.017 20 A HN 2.025 nan 8.150 nan 0.000 0.496 21 S N 2.156 117.746 115.700 -0.183 0.000 2.335 21 S HA 0.048 4.520 4.470 0.004 0.000 0.217 21 S C 1.092 175.674 174.600 -0.030 0.000 1.032 21 S CA 0.886 59.043 58.200 -0.071 0.000 0.985 21 S CB -0.624 62.578 63.200 0.003 0.000 0.896 21 S HN 1.625 nan 8.310 nan 0.000 0.445 22 S N 0.643 116.356 115.700 0.021 0.000 2.709 22 S HA 0.560 5.032 4.470 0.004 0.000 0.302 22 S C 0.775 175.414 174.600 0.064 0.000 1.127 22 S CA -0.085 58.136 58.200 0.034 0.000 0.905 22 S CB 1.386 64.612 63.200 0.044 0.000 1.151 22 S HN 0.504 nan 8.310 nan 0.000 0.510 23 S N 0.001 115.733 115.700 0.054 0.000 2.555 23 S HA 0.004 4.476 4.470 0.004 0.000 0.230 23 S C 0.974 175.628 174.600 0.090 0.000 0.978 23 S CA 0.618 58.859 58.200 0.068 0.000 0.934 23 S CB -0.830 62.398 63.200 0.048 0.000 0.766 23 S HN 0.722 nan 8.310 nan 0.000 0.533 24 N N -0.267 118.484 118.700 0.085 0.000 2.280 24 N HA 0.069 4.811 4.740 0.004 0.000 0.192 24 N C 0.976 176.534 175.510 0.080 0.000 1.109 24 N CA 0.009 53.104 53.050 0.074 0.000 0.855 24 N CB -0.046 38.465 38.487 0.040 0.000 0.974 24 N HN 0.556 nan 8.380 nan 0.000 0.482 25 Y N 1.389 121.680 120.300 -0.015 0.000 2.040 25 Y HA -0.370 4.183 4.550 0.005 0.000 0.275 25 Y C 2.506 178.368 175.900 -0.064 0.000 1.171 25 Y CA 1.897 59.968 58.100 -0.049 0.000 1.123 25 Y CB -0.558 37.875 38.460 -0.044 0.000 0.963 25 Y HN 0.089 nan 8.280 nan 0.000 0.493 26 c N 0.628 119.301 118.600 0.122 0.000 2.429 26 c HA -0.196 4.376 4.570 0.004 0.000 0.277 26 c C 2.462 176.493 174.090 -0.098 0.000 1.262 26 c CA 1.565 57.889 56.329 -0.009 0.000 1.733 26 c CB -1.766 40.834 42.510 0.149 0.000 2.010 26 c HN 0.674 nan 8.230 nan 0.000 0.483 27 N N 0.096 118.818 118.700 0.036 0.000 2.104 27 N HA -0.204 4.538 4.740 0.004 0.000 0.190 27 N C 1.873 177.358 175.510 -0.042 0.000 1.024 27 N CA 1.328 54.428 53.050 0.083 0.000 0.853 27 N CB -0.144 38.403 38.487 0.100 0.000 1.008 27 N HN 0.657 nan 8.380 nan 0.000 0.424 28 Q N -0.116 119.606 119.800 -0.130 0.000 2.020 28 Q HA -0.022 4.320 4.340 0.004 0.000 0.198 28 Q C 2.038 177.876 176.000 -0.270 0.000 0.974 28 Q CA 1.063 56.757 55.803 -0.182 0.000 0.829 28 Q CB 0.022 28.630 28.738 -0.217 0.000 0.894 28 Q HN 0.353 nan 8.270 nan 0.000 0.433 29 M N -0.120 119.190 119.600 -0.484 0.000 2.159 29 M HA -0.106 4.376 4.480 0.004 0.000 0.263 29 M C 2.077 178.227 176.300 -0.250 0.000 1.063 29 M CA 1.269 56.230 55.300 -0.565 0.000 1.110 29 M CB -0.649 31.203 32.600 -1.247 0.000 1.374 29 M HN 0.320 nan 8.290 nan 0.000 0.411 30 M N -0.163 119.318 119.600 -0.199 0.000 2.213 30 M HA -0.182 4.300 4.480 0.004 0.000 0.263 30 M C 2.082 178.333 176.300 -0.083 0.000 1.062 30 M CA 1.473 56.679 55.300 -0.157 0.000 1.105 30 M CB -1.177 31.144 32.600 -0.466 0.000 1.385 30 M HN 0.306 nan 8.290 nan 0.000 0.417 31 K N 0.345 120.701 120.400 -0.072 0.000 2.044 31 K HA -0.085 4.237 4.320 0.004 0.000 0.204 31 K C 2.104 178.677 176.600 -0.045 0.000 1.049 31 K CA 1.607 57.877 56.287 -0.029 0.000 0.945 31 K CB 0.035 32.523 32.500 -0.019 0.000 0.724 31 K HN 0.319 nan 8.250 nan 0.000 0.440 32 S N 0.441 116.091 115.700 -0.083 0.000 2.442 32 S HA -0.043 4.429 4.470 0.004 0.000 0.236 32 S C 1.585 176.149 174.600 -0.061 0.000 1.007 32 S CA 0.505 58.657 58.200 -0.079 0.000 0.965 32 S CB -0.121 63.011 63.200 -0.113 0.000 0.773 32 S HN 0.230 nan 8.310 nan 0.000 0.504 33 R N 1.610 122.079 120.500 -0.051 0.000 2.359 33 R HA 0.256 4.599 4.340 0.004 0.000 0.231 33 R C -0.069 176.212 176.300 -0.031 0.000 0.913 33 R CA 0.086 56.170 56.100 -0.027 0.000 1.075 33 R CB -0.953 29.363 30.300 0.026 0.000 1.087 33 R HN 0.518 nan 8.270 nan 0.000 0.515 34 N N 0.717 119.402 118.700 -0.025 0.000 2.747 34 N HA -0.179 4.564 4.740 0.004 0.000 0.249 34 N C 0.342 175.844 175.510 -0.014 0.000 1.107 34 N CA 0.579 53.622 53.050 -0.012 0.000 0.707 34 N CB -1.622 36.859 38.487 -0.010 0.000 1.054 34 N HN 0.296 nan 8.380 nan 0.000 0.555 35 L N -0.173 121.035 121.223 -0.026 0.000 2.592 35 L HA 0.088 4.430 4.340 0.004 0.000 0.227 35 L C 1.528 178.413 176.870 0.025 0.000 1.127 35 L CA 1.167 55.986 54.840 -0.036 0.000 0.884 35 L CB -0.111 41.887 42.059 -0.102 0.000 1.065 35 L HN 0.273 nan 8.230 nan 0.000 0.457 36 T N -6.093 108.503 114.554 0.070 0.000 3.288 36 T HA 0.179 4.531 4.350 0.004 0.000 0.293 36 T C 1.322 176.143 174.700 0.203 0.000 1.008 36 T CA -0.547 61.650 62.100 0.162 0.000 0.929 36 T CB 0.267 69.261 68.868 0.210 0.000 1.152 36 T HN -0.096 nan 8.240 nan 0.000 0.517 37 K N 1.798 122.268 120.400 0.116 0.000 2.103 37 K HA 0.067 4.389 4.320 0.004 0.000 0.204 37 K C 0.926 177.604 176.600 0.129 0.000 1.052 37 K CA 1.081 57.443 56.287 0.124 0.000 0.945 37 K CB -0.061 32.476 32.500 0.061 0.000 0.722 37 K HN 0.340 nan 8.250 nan 0.000 0.443 38 D N -0.326 120.067 120.400 -0.013 0.000 2.454 38 D HA 0.031 4.673 4.640 0.004 0.000 0.219 38 D C 0.034 175.963 176.300 -0.619 0.000 1.081 38 D CA 0.342 54.245 54.000 -0.163 0.000 0.867 38 D CB 0.659 41.393 40.800 -0.110 0.000 1.054 38 D HN 0.088 nan 8.370 nan 0.000 0.500 39 R N -1.141 119.059 120.500 -0.499 0.000 2.762 39 R HA 0.463 4.806 4.340 0.004 0.000 0.271 39 R C -1.354 174.888 176.300 -0.096 0.000 1.038 39 R CA -0.841 54.922 56.100 -0.561 0.000 0.906 39 R CB -0.112 30.014 30.300 -0.291 0.000 1.259 39 R HN -0.207 nan 8.270 nan 0.000 0.457 40 c N 1.331 119.944 118.600 0.021 0.000 2.246 40 c HA 0.469 5.042 4.570 0.004 0.000 0.329 40 c C 0.217 174.391 174.090 0.141 0.000 1.221 40 c CA -0.591 55.840 56.329 0.170 0.000 1.697 40 c CB -0.267 42.321 42.510 0.129 0.000 2.312 40 c HN 0.643 nan 8.230 nan 0.000 0.509 41 K N 4.443 124.947 120.400 0.173 0.000 2.416 41 K HA 0.093 4.416 4.320 0.004 0.000 0.283 41 K C -1.529 175.195 176.600 0.206 0.000 1.037 41 K CA -0.786 55.569 56.287 0.114 0.000 0.995 41 K CB 0.892 33.417 32.500 0.041 0.000 0.938 41 K HN 0.349 nan 8.250 nan 0.000 0.475 42 P HA -0.114 nan 4.420 nan 0.000 0.215 42 P C -0.413 176.992 177.300 0.176 0.000 1.157 42 P CA 0.647 63.830 63.100 0.138 0.000 0.863 42 P CB 0.286 32.028 31.700 0.071 0.000 0.787 43 V N -0.597 119.383 119.914 0.110 0.000 2.656 43 V HA 0.527 4.650 4.120 0.004 0.000 0.307 43 V C -0.648 175.439 176.094 -0.012 0.000 1.051 43 V CA -0.603 61.741 62.300 0.073 0.000 0.893 43 V CB 1.727 33.586 31.823 0.060 0.000 0.999 43 V HN -0.045 nan 8.190 nan 0.000 0.426 44 N N 1.262 119.906 118.700 -0.093 0.000 2.455 44 N HA 0.505 5.247 4.740 0.004 0.000 0.285 44 N C -1.071 174.209 175.510 -0.382 0.000 1.080 44 N CA -0.249 52.642 53.050 -0.266 0.000 0.932 44 N CB 2.160 40.401 38.487 -0.410 0.000 1.610 44 N HN 0.665 nan 8.380 nan 0.000 0.493 45 T N 2.790 117.027 114.554 -0.528 0.000 2.829 45 T HA 0.497 4.850 4.350 0.004 0.000 0.282 45 T C -0.825 173.467 174.700 -0.680 0.000 0.990 45 T CA -0.054 61.677 62.100 -0.615 0.000 1.028 45 T CB 0.264 68.489 68.868 -1.072 0.000 0.951 45 T HN 0.237 nan 8.240 nan 0.000 0.460 46 F N 1.576 121.362 119.950 -0.273 0.000 2.469 46 F HA 0.557 5.086 4.527 0.003 0.000 0.332 46 F C 0.005 175.587 175.800 -0.364 0.000 1.103 46 F CA -0.962 56.872 58.000 -0.277 0.000 0.979 46 F CB 1.512 40.410 39.000 -0.170 0.000 1.137 46 F HN 0.182 nan 8.300 nan 0.000 0.463 47 V N 3.301 123.136 119.914 -0.131 0.000 2.435 47 V HA 0.253 4.375 4.120 0.004 0.000 0.290 47 V C -0.191 175.787 176.094 -0.193 0.000 1.030 47 V CA -0.832 61.400 62.300 -0.113 0.000 0.881 47 V CB 1.160 33.016 31.823 0.055 0.000 0.983 47 V HN 0.639 nan 8.190 nan 0.000 0.445 48 H N 4.109 123.221 119.070 0.071 0.000 2.508 48 H HA 0.511 5.070 4.556 0.004 0.000 0.224 48 H C -0.391 174.962 175.328 0.042 0.000 1.723 48 H CA -0.233 55.842 56.048 0.044 0.000 1.251 48 H CB 0.468 30.227 29.762 -0.004 0.000 1.627 48 H HN 0.631 nan 8.280 nan 0.000 0.543 49 E N 0.817 121.090 120.200 0.120 0.000 2.429 49 E HA 0.196 4.549 4.350 0.004 0.000 0.276 49 E C -0.096 176.555 176.600 0.086 0.000 0.953 49 E CA -0.730 55.728 56.400 0.097 0.000 0.787 49 E CB 2.090 31.843 29.700 0.089 0.000 1.307 49 E HN 0.394 nan 8.360 nan 0.000 0.458 50 S N 0.131 115.874 115.700 0.072 0.000 2.584 50 S HA 0.050 4.523 4.470 0.004 0.000 0.270 50 S C 1.198 175.843 174.600 0.074 0.000 1.346 50 S CA -0.486 57.754 58.200 0.066 0.000 1.018 50 S CB 0.604 63.836 63.200 0.053 0.000 0.899 50 S HN 0.539 nan 8.310 nan 0.000 0.542 51 L N 2.138 123.406 121.223 0.075 0.000 2.083 51 L HA 0.053 4.396 4.340 0.004 0.000 0.209 51 L C 2.568 179.478 176.870 0.067 0.000 1.083 51 L CA 2.327 57.219 54.840 0.087 0.000 0.752 51 L CB -1.524 40.584 42.059 0.081 0.000 0.899 51 L HN 0.948 nan 8.230 nan 0.000 0.433 52 A N -0.868 121.982 122.820 0.050 0.000 1.902 52 A HA -0.227 4.096 4.320 0.004 0.000 0.217 52 A C 2.017 179.622 177.584 0.035 0.000 1.181 52 A CA 1.916 53.975 52.037 0.036 0.000 0.623 52 A CB -0.823 18.196 19.000 0.032 0.000 0.818 52 A HN 0.513 nan 8.150 nan 0.000 0.443 53 D N -0.561 119.866 120.400 0.045 0.000 2.178 53 D HA -0.069 4.573 4.640 0.004 0.000 0.202 53 D C 1.987 178.314 176.300 0.045 0.000 0.974 53 D CA 1.159 55.186 54.000 0.046 0.000 0.841 53 D CB -0.156 40.677 40.800 0.054 0.000 0.953 53 D HN 0.225 nan 8.370 nan 0.000 0.478 54 V N 0.518 120.470 119.914 0.064 0.000 2.488 54 V HA -0.178 3.944 4.120 0.004 0.000 0.246 54 V C 2.262 178.363 176.094 0.010 0.000 1.046 54 V CA 1.317 63.663 62.300 0.076 0.000 1.053 54 V CB -0.364 31.559 31.823 0.168 0.000 0.679 54 V HN 0.160 nan 8.190 nan 0.000 0.458 55 Q N -0.090 119.709 119.800 -0.002 0.000 2.291 55 Q HA -0.062 4.280 4.340 0.004 0.000 0.205 55 Q C 2.295 178.249 176.000 -0.077 0.000 0.970 55 Q CA 1.359 57.123 55.803 -0.064 0.000 0.876 55 Q CB -0.327 28.387 28.738 -0.040 0.000 0.935 55 Q HN 0.669 nan 8.270 nan 0.000 0.455 56 A N 0.251 123.047 122.820 -0.040 0.000 2.015 56 A HA -0.095 4.227 4.320 0.004 0.000 0.219 56 A C 2.194 179.728 177.584 -0.084 0.000 1.163 56 A CA 0.818 52.830 52.037 -0.041 0.000 0.646 56 A CB -0.397 18.603 19.000 0.001 0.000 0.806 56 A HN 0.213 nan 8.150 nan 0.000 0.448 57 V N -0.836 119.022 119.914 -0.092 0.000 2.688 57 V HA -0.317 3.805 4.120 0.004 0.000 0.256 57 V C 2.293 178.264 176.094 -0.204 0.000 1.084 57 V CA 1.783 64.009 62.300 -0.124 0.000 1.103 57 V CB -1.201 30.574 31.823 -0.080 0.000 0.688 57 V HN 0.710 nan 8.190 nan 0.000 0.480 58 c N 0.751 119.175 118.600 -0.294 0.000 2.466 58 c HA -0.020 4.553 4.570 0.004 0.000 0.283 58 c C 2.203 175.893 174.090 -0.667 0.000 1.472 58 c CA 1.089 57.069 56.329 -0.581 0.000 1.765 58 c CB -1.515 40.726 42.510 -0.448 0.000 1.724 58 c HN 0.731 nan 8.230 nan 0.000 0.560 59 S N -1.602 113.898 115.700 -0.333 0.000 2.754 59 S HA 0.258 4.730 4.470 0.004 0.000 0.247 59 S C 0.202 174.742 174.600 -0.100 0.000 1.031 59 S CA -0.467 57.615 58.200 -0.196 0.000 1.014 59 S CB 0.002 63.155 63.200 -0.079 0.000 0.918 59 S HN 0.681 nan 8.310 nan 0.000 0.519 60 Q N 1.171 120.865 119.800 -0.176 0.000 3.076 60 Q HA 0.428 4.771 4.340 0.004 0.000 0.212 60 Q C -0.459 175.427 176.000 -0.190 0.000 1.168 60 Q CA -0.800 54.758 55.803 -0.408 0.000 0.333 60 Q CB 0.064 28.293 28.738 -0.848 0.000 5.777 60 Q HN 0.126 nan 8.270 nan 0.000 0.315 61 K N 2.388 122.612 120.400 -0.295 0.000 2.292 61 K HA 0.075 4.397 4.320 0.004 0.000 0.290 61 K C -0.678 175.917 176.600 -0.008 0.000 1.083 61 K CA 0.154 56.418 56.287 -0.038 0.000 0.918 61 K CB -0.164 32.299 32.500 -0.062 0.000 1.089 61 K HN 0.373 nan 8.250 nan 0.000 0.473 62 N N 3.904 122.595 118.700 -0.015 0.000 2.475 62 N HA 0.177 4.919 4.740 0.004 0.000 0.267 62 N C -0.704 174.659 175.510 -0.244 0.000 1.169 62 N CA -0.202 52.659 53.050 -0.315 0.000 0.947 62 N CB 0.529 38.901 38.487 -0.192 0.000 1.061 62 N HN 0.350 nan 8.380 nan 0.000 0.466 63 V N 0.160 119.884 119.914 -0.317 0.000 3.160 63 V HA 0.800 4.923 4.120 0.004 0.000 0.310 63 V C -0.155 175.821 176.094 -0.196 0.000 1.181 63 V CA -1.264 60.919 62.300 -0.196 0.000 1.047 63 V CB 0.923 32.654 31.823 -0.153 0.000 1.068 63 V HN 0.692 nan 8.190 nan 0.000 0.441 64 A N 0.278 123.022 122.820 -0.128 0.000 2.371 64 A HA 0.625 4.947 4.320 0.004 0.000 0.257 64 A C 0.349 177.876 177.584 -0.094 0.000 1.089 64 A CA -0.118 51.856 52.037 -0.104 0.000 0.794 64 A CB 0.094 19.053 19.000 -0.069 0.000 1.029 64 A HN 1.150 nan 8.150 nan 0.000 0.488 65 c N 0.784 119.338 118.600 -0.077 0.000 2.500 65 c HA 0.270 4.842 4.570 0.004 0.000 0.367 65 c C 2.058 176.132 174.090 -0.026 0.000 1.283 65 c CA -0.483 55.819 56.329 -0.044 0.000 2.456 65 c CB 0.546 43.036 42.510 -0.033 0.000 2.457 65 c HN 1.063 nan 8.230 nan 0.000 0.632 66 K N 1.424 121.825 120.400 0.002 0.000 2.152 66 K HA -0.160 4.163 4.320 0.004 0.000 0.206 66 K C 1.488 178.084 176.600 -0.006 0.000 1.048 66 K CA 1.806 58.097 56.287 0.006 0.000 0.933 66 K CB -0.119 32.401 32.500 0.034 0.000 0.721 66 K HN 0.748 nan 8.250 nan 0.000 0.447 67 N N -0.612 118.077 118.700 -0.019 0.000 2.461 67 N HA -0.010 4.733 4.740 0.004 0.000 0.188 67 N C 0.971 176.461 175.510 -0.032 0.000 1.134 67 N CA 1.039 54.070 53.050 -0.031 0.000 0.878 67 N CB 0.531 38.984 38.487 -0.055 0.000 0.972 67 N HN 0.233 nan 8.380 nan 0.000 0.456 68 G N -0.751 108.030 108.800 -0.032 0.000 2.217 68 G HA2 -0.311 3.652 3.960 0.004 0.000 0.246 68 G HA3 -0.311 3.652 3.960 0.004 0.000 0.246 68 G C -0.086 174.790 174.900 -0.040 0.000 0.990 68 G CA 0.189 45.269 45.100 -0.033 0.000 0.627 68 G HN 0.501 nan 8.290 nan 0.000 0.522 69 Q N 0.327 120.100 119.800 -0.045 0.000 2.492 69 Q HA 0.443 4.786 4.340 0.004 0.000 0.238 69 Q C 1.263 177.229 176.000 -0.057 0.000 1.045 69 Q CA 0.959 56.736 55.803 -0.044 0.000 0.934 69 Q CB 0.401 29.111 28.738 -0.047 0.000 1.276 69 Q HN 0.478 nan 8.270 nan 0.000 0.521 70 T N -2.506 112.015 114.554 -0.054 0.000 3.248 70 T HA 0.137 4.490 4.350 0.004 0.000 0.271 70 T C 0.129 174.762 174.700 -0.112 0.000 1.005 70 T CA -0.388 61.659 62.100 -0.088 0.000 0.902 70 T CB -0.803 68.024 68.868 -0.069 0.000 1.102 70 T HN 0.711 nan 8.240 nan 0.000 0.548 71 N N -0.255 118.404 118.700 -0.069 0.000 2.380 71 N HA 0.323 5.065 4.740 0.004 0.000 0.255 71 N C -0.329 175.135 175.510 -0.076 0.000 1.158 71 N CA -0.643 52.417 53.050 0.017 0.000 0.878 71 N CB 0.037 38.604 38.487 0.133 0.000 1.138 71 N HN 0.176 nan 8.380 nan 0.000 0.509 72 c N 0.611 119.026 118.600 -0.309 0.000 2.366 72 c HA 0.507 5.080 4.570 0.004 0.000 0.345 72 c C -0.881 172.806 174.090 -0.672 0.000 1.209 72 c CA -0.343 55.816 56.329 -0.283 0.000 2.050 72 c CB -0.352 42.057 42.510 -0.167 0.000 2.359 72 c HN 0.427 nan 8.230 nan 0.000 0.527 73 Y N 0.972 121.201 120.300 -0.119 0.000 2.421 73 Y HA 0.470 5.023 4.550 0.004 0.000 0.339 73 Y C -0.048 175.754 175.900 -0.163 0.000 0.996 73 Y CA -0.453 57.568 58.100 -0.131 0.000 1.046 73 Y CB 1.203 39.583 38.460 -0.134 0.000 1.226 73 Y HN 0.636 nan 8.280 nan 0.000 0.445 74 Q N 2.008 121.778 119.800 -0.051 0.000 2.245 74 Q HA 0.557 4.900 4.340 0.004 0.000 0.256 74 Q C -0.524 175.420 176.000 -0.093 0.000 0.942 74 Q CA -0.880 54.877 55.803 -0.077 0.000 0.896 74 Q CB 1.333 30.014 28.738 -0.096 0.000 1.272 74 Q HN 0.788 nan 8.270 nan 0.000 0.442 75 S N 2.642 118.333 115.700 -0.015 0.000 2.562 75 S HA 0.069 4.541 4.470 0.004 0.000 0.281 75 S C 0.299 174.980 174.600 0.134 0.000 1.333 75 S CA -0.354 57.851 58.200 0.008 0.000 1.052 75 S CB 0.338 63.583 63.200 0.074 0.000 0.884 75 S HN 0.676 nan 8.310 nan 0.000 0.506 76 Y N 1.829 122.218 120.300 0.148 0.000 2.314 76 Y HA 0.133 4.685 4.550 0.005 0.000 0.293 76 Y C 1.945 177.984 175.900 0.232 0.000 1.129 76 Y CA 0.742 58.931 58.100 0.148 0.000 1.201 76 Y CB -0.474 38.039 38.460 0.088 0.000 0.999 76 Y HN 0.671 nan 8.280 nan 0.000 0.541 77 S N -0.950 114.931 115.700 0.303 0.000 2.747 77 S HA 0.438 4.910 4.470 0.004 0.000 0.300 77 S C -0.044 174.484 174.600 -0.120 0.000 1.121 77 S CA -0.633 57.639 58.200 0.120 0.000 0.995 77 S CB 0.607 63.856 63.200 0.081 0.000 1.113 77 S HN 0.255 nan 8.310 nan 0.000 0.547 78 T N 0.782 115.168 114.554 -0.280 0.000 2.904 78 T HA 0.638 4.991 4.350 0.004 0.000 0.290 78 T C -0.211 174.424 174.700 -0.108 0.000 1.018 78 T CA -0.499 61.399 62.100 -0.337 0.000 1.075 78 T CB 0.361 69.060 68.868 -0.281 0.000 0.986 78 T HN 0.520 nan 8.240 nan 0.000 0.523 79 M N 1.473 121.040 119.600 -0.056 0.000 2.572 79 M HA 0.396 4.878 4.480 0.004 0.000 0.299 79 M C 0.023 176.348 176.300 0.041 0.000 1.205 79 M CA -0.921 54.389 55.300 0.016 0.000 0.876 79 M CB 2.696 35.329 32.600 0.055 0.000 1.728 79 M HN 0.741 nan 8.290 nan 0.000 0.458 80 S N 2.422 118.163 115.700 0.068 0.000 2.481 80 S HA 0.567 5.040 4.470 0.004 0.000 0.276 80 S C -0.749 173.956 174.600 0.175 0.000 1.247 80 S CA -0.526 57.732 58.200 0.097 0.000 1.053 80 S CB -0.384 62.871 63.200 0.091 0.000 0.925 80 S HN 0.483 nan 8.310 nan 0.000 0.491 81 I N 1.957 122.621 120.570 0.157 0.000 3.174 81 I HA 0.737 4.909 4.170 0.004 0.000 0.313 81 I C -0.775 175.430 176.117 0.145 0.000 1.155 81 I CA -0.614 60.770 61.300 0.139 0.000 0.977 81 I CB 2.357 40.411 38.000 0.090 0.000 1.248 81 I HN 0.345 nan 8.210 nan 0.000 0.453 82 T N 1.962 116.585 114.554 0.115 0.000 2.890 82 T HA 0.296 4.648 4.350 0.004 0.000 0.295 82 T C -1.260 173.507 174.700 0.112 0.000 0.993 82 T CA -0.327 61.847 62.100 0.123 0.000 0.979 82 T CB 0.629 69.585 68.868 0.147 0.000 0.967 82 T HN 0.760 nan 8.240 nan 0.000 0.441 83 D N 2.314 122.762 120.400 0.080 0.000 2.264 83 D HA 0.264 4.906 4.640 0.004 0.000 0.250 83 D C -0.668 175.694 176.300 0.103 0.000 1.113 83 D CA -0.318 53.715 54.000 0.055 0.000 0.871 83 D CB 0.975 41.806 40.800 0.051 0.000 1.167 83 D HN 0.455 nan 8.370 nan 0.000 0.447 84 c N 4.524 123.177 118.600 0.088 0.000 2.319 84 c HA 0.569 5.142 4.570 0.004 0.000 0.323 84 c C 0.197 174.396 174.090 0.181 0.000 1.277 84 c CA -0.803 55.607 56.329 0.136 0.000 1.517 84 c CB 0.430 42.969 42.510 0.049 0.000 2.206 84 c HN 0.624 nan 8.230 nan 0.000 0.486 85 R N 2.077 122.738 120.500 0.268 0.000 2.575 85 R HA 0.365 4.707 4.340 0.004 0.000 0.293 85 R C -0.412 176.031 176.300 0.238 0.000 0.983 85 R CA -0.317 55.925 56.100 0.235 0.000 0.887 85 R CB 1.057 31.432 30.300 0.125 0.000 1.184 85 R HN 0.860 nan 8.270 nan 0.000 0.445 86 E N 2.012 122.285 120.200 0.121 0.000 2.414 86 E HA -0.001 4.351 4.350 0.004 0.000 0.263 86 E C -0.386 176.138 176.600 -0.128 0.000 1.000 86 E CA 0.151 56.414 56.400 -0.229 0.000 0.914 86 E CB 0.745 30.327 29.700 -0.198 0.000 0.948 86 E HN 0.660 nan 8.360 nan 0.000 0.444 87 T N 0.767 115.217 114.554 -0.172 0.000 2.849 87 T HA 0.252 4.605 4.350 0.004 0.000 0.284 87 T C 1.289 175.947 174.700 -0.069 0.000 1.004 87 T CA -0.355 61.697 62.100 -0.082 0.000 1.021 87 T CB 1.537 70.364 68.868 -0.068 0.000 1.013 87 T HN 0.501 nan 8.240 nan 0.000 0.527 88 G N 0.478 109.256 108.800 -0.037 0.000 2.432 88 G HA2 -0.189 3.773 3.960 0.004 0.000 0.219 88 G HA3 -0.189 3.773 3.960 0.004 0.000 0.219 88 G C 1.764 176.646 174.900 -0.030 0.000 1.135 88 G CA 0.912 45.996 45.100 -0.026 0.000 0.767 88 G HN 0.959 nan 8.290 nan 0.000 0.550 89 S N -0.179 115.501 115.700 -0.035 0.000 2.425 89 S HA 0.128 4.601 4.470 0.004 0.000 0.225 89 S C 1.464 176.038 174.600 -0.044 0.000 1.024 89 S CA 0.749 58.930 58.200 -0.032 0.000 0.951 89 S CB -0.384 62.799 63.200 -0.027 0.000 0.796 89 S HN 0.274 nan 8.310 nan 0.000 0.498 90 S N 2.931 118.587 115.700 -0.072 0.000 2.643 90 S HA 0.068 4.541 4.470 0.004 0.000 0.310 90 S C -0.373 174.196 174.600 -0.052 0.000 1.253 90 S CA 0.113 58.256 58.200 -0.094 0.000 1.047 90 S CB -0.258 62.830 63.200 -0.186 0.000 0.767 90 S HN 0.635 nan 8.310 nan 0.000 0.498 91 K N 4.378 124.759 120.400 -0.031 0.000 2.581 91 K HA 0.149 4.471 4.320 0.004 0.000 0.249 91 K C -1.200 175.419 176.600 0.032 0.000 0.966 91 K CA -0.830 55.464 56.287 0.012 0.000 0.811 91 K CB 0.643 33.144 32.500 0.002 0.000 1.223 91 K HN 0.575 nan 8.250 nan 0.000 0.438 92 Y N 5.221 125.506 120.300 -0.025 0.000 2.712 92 Y HA 0.010 4.560 4.550 -0.000 0.000 0.333 92 Y C -1.087 174.809 175.900 -0.007 0.000 1.225 92 Y CA -0.730 57.364 58.100 -0.010 0.000 1.499 92 Y CB 0.724 39.183 38.460 -0.002 0.000 1.288 92 Y HN 0.547 nan 8.280 nan 0.000 0.575 93 P HA 0.056 nan 4.420 nan 0.000 0.257 93 P C -0.907 176.188 177.300 -0.342 0.000 1.325 93 P CA 0.289 62.734 63.100 -1.090 0.000 0.850 93 P CB 0.272 31.355 31.700 -1.029 0.000 1.324 94 N N 0.879 119.467 118.700 -0.187 0.000 3.229 94 N HA 0.098 4.841 4.740 0.004 0.000 0.275 94 N C -0.211 175.272 175.510 -0.044 0.000 1.225 94 N CA -0.135 52.862 53.050 -0.088 0.000 1.119 94 N CB -0.175 38.267 38.487 -0.075 0.000 1.392 94 N HN 0.136 nan 8.380 nan 0.000 0.520 95 c N 1.200 119.803 118.600 0.004 0.000 2.632 95 c HA 0.588 5.161 4.570 0.004 0.000 0.415 95 c C 1.102 175.149 174.090 -0.072 0.000 1.332 95 c CA -0.822 55.495 56.329 -0.020 0.000 1.874 95 c CB -0.873 41.732 42.510 0.159 0.000 2.596 95 c HN 0.589 nan 8.230 nan 0.000 0.590 96 A N 3.360 126.015 122.820 -0.275 0.000 2.355 96 A HA 0.844 5.167 4.320 0.004 0.000 0.317 96 A C -1.347 175.958 177.584 -0.465 0.000 1.094 96 A CA -0.356 51.567 52.037 -0.191 0.000 0.764 96 A CB 0.724 19.661 19.000 -0.105 0.000 1.230 96 A HN 0.798 nan 8.150 nan 0.000 0.448 97 Y N 0.365 120.685 120.300 0.033 0.000 2.570 97 Y HA 0.572 5.124 4.550 0.004 0.000 0.345 97 Y C 0.231 176.159 175.900 0.048 0.000 1.014 97 Y CA -0.655 57.471 58.100 0.044 0.000 1.063 97 Y CB 2.246 40.739 38.460 0.057 0.000 1.272 97 Y HN 0.662 nan 8.280 nan 0.000 0.477 98 K N 1.300 121.824 120.400 0.206 0.000 2.265 98 K HA 0.466 4.788 4.320 0.004 0.000 0.267 98 K C -1.203 175.494 176.600 0.162 0.000 0.994 98 K CA -0.366 56.005 56.287 0.140 0.000 0.860 98 K CB 0.896 33.450 32.500 0.090 0.000 1.099 98 K HN 0.716 nan 8.250 nan 0.000 0.448 99 T N 2.920 117.561 114.554 0.144 0.000 2.771 99 T HA 0.244 4.596 4.350 0.004 0.000 0.291 99 T C -0.700 174.055 174.700 0.090 0.000 0.954 99 T CA -0.243 61.943 62.100 0.143 0.000 1.045 99 T CB 1.271 70.233 68.868 0.157 0.000 0.917 99 T HN 0.506 nan 8.240 nan 0.000 0.484 100 T N 3.605 118.208 114.554 0.082 0.000 2.906 100 T HA 0.355 4.707 4.350 0.004 0.000 0.302 100 T C -0.521 174.200 174.700 0.035 0.000 1.002 100 T CA -0.739 61.391 62.100 0.051 0.000 0.988 100 T CB 1.572 70.472 68.868 0.054 0.000 0.972 100 T HN 0.470 nan 8.240 nan 0.000 0.447 101 Q N 2.554 122.356 119.800 0.003 0.000 2.243 101 Q HA 0.767 5.109 4.340 0.004 0.000 0.252 101 Q C -0.932 175.067 176.000 -0.001 0.000 0.909 101 Q CA -0.312 55.479 55.803 -0.020 0.000 0.922 101 Q CB 1.003 29.694 28.738 -0.077 0.000 1.215 101 Q HN 0.898 nan 8.270 nan 0.000 0.427 102 A N 3.847 126.676 122.820 0.016 0.000 2.586 102 A HA 0.615 4.938 4.320 0.004 0.000 0.290 102 A C -1.595 176.003 177.584 0.023 0.000 1.086 102 A CA -0.975 51.073 52.037 0.018 0.000 0.665 102 A CB 1.321 20.340 19.000 0.032 0.000 1.279 102 A HN 0.754 nan 8.150 nan 0.000 0.423 103 N N 1.333 120.040 118.700 0.011 0.000 2.469 103 N HA 0.492 5.234 4.740 0.004 0.000 0.253 103 N C -0.986 174.515 175.510 -0.014 0.000 0.970 103 N CA -0.066 52.983 53.050 -0.002 0.000 0.940 103 N CB 1.367 39.843 38.487 -0.019 0.000 1.128 103 N HN 0.566 nan 8.380 nan 0.000 0.503 104 K N 0.666 121.060 120.400 -0.011 0.000 2.495 104 K HA 0.391 4.713 4.320 0.004 0.000 0.268 104 K C -1.024 175.546 176.600 -0.051 0.000 1.008 104 K CA -0.775 55.507 56.287 -0.009 0.000 0.882 104 K CB 1.547 34.093 32.500 0.077 0.000 1.443 104 K HN 0.424 nan 8.250 nan 0.000 0.447 105 H N 0.623 119.723 119.070 0.050 0.000 2.562 105 H HA 0.295 4.854 4.556 0.004 0.000 0.352 105 H C -0.064 175.277 175.328 0.021 0.000 1.125 105 H CA -0.309 55.760 56.048 0.035 0.000 1.379 105 H CB 0.534 30.307 29.762 0.018 0.000 1.464 105 H HN 0.386 nan 8.280 nan 0.000 0.563 106 I N -0.110 120.527 120.570 0.110 0.000 2.750 106 I HA 0.553 4.726 4.170 0.004 0.000 0.308 106 I C -0.812 175.212 176.117 -0.154 0.000 1.016 106 I CA -0.935 60.350 61.300 -0.024 0.000 1.098 106 I CB 1.815 39.827 38.000 0.020 0.000 1.279 106 I HN 0.394 nan 8.210 nan 0.000 0.454 107 I N 5.292 125.636 120.570 -0.376 0.000 2.439 107 I HA 0.485 4.657 4.170 0.004 0.000 0.285 107 I C -0.521 175.295 176.117 -0.501 0.000 1.021 107 I CA -0.896 60.208 61.300 -0.326 0.000 1.091 107 I CB 1.912 39.770 38.000 -0.237 0.000 1.242 107 I HN 0.563 nan 8.210 nan 0.000 0.439 108 V N 2.629 122.358 119.914 -0.309 0.000 2.914 108 V HA 0.940 5.062 4.120 0.004 0.000 0.314 108 V C -0.150 175.878 176.094 -0.111 0.000 1.084 108 V CA -0.712 61.420 62.300 -0.280 0.000 0.963 108 V CB 1.804 33.467 31.823 -0.266 0.000 1.025 108 V HN 0.737 nan 8.190 nan 0.000 0.432 109 A N 2.047 124.833 122.820 -0.056 0.000 2.290 109 A HA 0.793 5.116 4.320 0.004 0.000 0.310 109 A C -0.100 177.402 177.584 -0.136 0.000 1.202 109 A CA -0.331 51.710 52.037 0.007 0.000 0.837 109 A CB 0.355 19.437 19.000 0.137 0.000 1.139 109 A HN 1.203 nan 8.150 nan 0.000 0.509 110 c N 1.442 119.924 118.600 -0.197 0.000 2.614 110 c HA 0.938 5.511 4.570 0.004 0.000 0.320 110 c C -0.155 173.626 174.090 -0.514 0.000 1.200 110 c CA -0.472 55.533 56.329 -0.540 0.000 1.700 110 c CB 1.215 43.063 42.510 -1.103 0.000 2.275 110 c HN 1.021 nan 8.230 nan 0.000 0.492 111 E N 0.516 120.437 120.200 -0.464 0.000 2.416 111 E HA 0.587 4.939 4.350 0.004 0.000 0.280 111 E C -0.339 176.275 176.600 0.024 0.000 1.055 111 E CA -0.114 56.239 56.400 -0.078 0.000 0.825 111 E CB 1.237 30.939 29.700 0.005 0.000 1.312 111 E HN 1.759 nan 8.360 nan 0.000 0.452 112 G N 1.175 110.074 108.800 0.166 0.000 2.660 112 G HA2 -0.062 3.900 3.960 0.004 0.000 0.247 112 G HA3 -0.062 3.900 3.960 0.004 0.000 0.247 112 G C -1.182 173.808 174.900 0.150 0.000 1.328 112 G CA -0.265 44.906 45.100 0.118 0.000 0.884 112 G HN 0.762 nan 8.290 nan 0.000 0.531 113 N N 1.256 120.003 118.700 0.078 0.000 2.558 113 N HA 0.584 5.326 4.740 0.004 0.000 0.285 113 N C -1.715 173.817 175.510 0.037 0.000 1.112 113 N CA -0.751 52.334 53.050 0.058 0.000 0.857 113 N CB 1.316 39.822 38.487 0.032 0.000 1.376 113 N HN 0.752 nan 8.380 nan 0.000 0.526 114 P HA 0.101 nan 4.420 nan 0.000 0.270 114 P C -0.865 176.490 177.300 0.093 0.000 1.223 114 P CA -0.153 62.977 63.100 0.051 0.000 0.785 114 P CB 0.565 32.282 31.700 0.028 0.000 0.923 115 Y N 2.267 122.528 120.300 -0.064 0.000 2.585 115 Y HA 0.312 4.865 4.550 0.005 0.000 0.354 115 Y C 0.219 176.049 175.900 -0.117 0.000 1.024 115 Y CA -0.444 57.604 58.100 -0.087 0.000 1.321 115 Y CB -0.366 38.029 38.460 -0.110 0.000 1.151 115 Y HN 0.220 nan 8.280 nan 0.000 0.525 116 V N 3.949 123.726 119.914 -0.227 0.000 3.155 116 V HA 0.764 4.886 4.120 0.004 0.000 0.313 116 V C -2.855 172.988 176.094 -0.418 0.000 1.162 116 V CA -3.388 58.748 62.300 -0.274 0.000 1.048 116 V CB 1.844 33.575 31.823 -0.154 0.000 1.092 116 V HN 0.465 nan 8.190 nan 0.000 0.447 117 P HA 0.306 nan 4.420 nan 0.000 0.271 117 P C 0.402 177.240 177.300 -0.771 0.000 1.220 117 P CA 0.188 62.820 63.100 -0.780 0.000 0.768 117 P CB 1.063 32.040 31.700 -1.205 0.000 0.848 118 V N -0.159 119.478 119.914 -0.463 0.000 3.548 118 V HA 0.355 4.477 4.120 0.004 0.000 0.279 118 V C 0.142 176.329 176.094 0.156 0.000 1.446 118 V CA 0.350 62.580 62.300 -0.117 0.000 1.023 118 V CB -0.884 30.916 31.823 -0.039 0.000 0.820 118 V HN 0.599 nan 8.190 nan 0.000 0.438 119 H N -0.392 118.681 119.070 0.005 0.000 2.974 119 H HA 0.600 5.159 4.556 0.004 0.000 0.366 119 H C -1.949 173.517 175.328 0.229 0.000 1.155 119 H CA -0.990 55.183 56.048 0.208 0.000 1.186 119 H CB 1.945 31.755 29.762 0.079 0.000 1.799 119 H HN 0.110 nan 8.280 nan 0.000 0.541 120 F N 4.525 124.139 119.950 -0.560 0.000 2.371 120 F HA 0.218 4.748 4.527 0.004 0.000 0.363 120 F C 0.538 175.818 175.800 -0.866 0.000 1.122 120 F CA -0.177 57.447 58.000 -0.628 0.000 1.129 120 F CB 0.979 39.379 39.000 -1.001 0.000 1.173 120 F HN 0.831 nan 8.300 nan 0.000 0.489 121 D N 3.604 123.525 120.400 -0.798 0.000 2.197 121 D HA 0.362 5.004 4.640 0.004 0.000 0.212 121 D C -0.143 176.058 176.300 -0.165 0.000 0.963 121 D CA 1.195 54.993 54.000 -0.337 0.000 0.864 121 D CB 0.413 41.140 40.800 -0.122 0.000 1.009 121 D HN 0.597 nan 8.370 nan 0.000 0.479 122 A N -1.150 121.466 122.820 -0.341 0.000 2.515 122 A HA 0.546 4.868 4.320 0.004 0.000 0.292 122 A C -1.450 176.104 177.584 -0.050 0.000 1.065 122 A CA -0.311 51.702 52.037 -0.040 0.000 0.641 122 A CB 0.734 19.716 19.000 -0.031 0.000 1.306 122 A HN 0.189 nan 8.150 nan 0.000 0.441 123 S N -0.210 115.577 115.700 0.145 0.000 2.500 123 S HA 0.827 5.299 4.470 0.004 0.000 0.301 123 S C -0.550 174.112 174.600 0.103 0.000 1.092 123 S CA -0.525 57.770 58.200 0.159 0.000 1.030 123 S CB 1.283 64.630 63.200 0.246 0.000 1.031 123 S HN 1.423 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.979 119.914 0.109 0.000 2.409 124 V HA 0.000 4.123 4.120 0.004 0.000 0.244 124 V CA 0.000 62.361 62.300 0.102 0.000 1.235 124 V CB 0.000 31.853 31.823 0.050 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556