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 1owi_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHGGSVTYVc GGSLMSPcWV ISATHcFIDY DATA SEQUENCE PKKEDYIVYL GRSRLNSNTQ GEMKFEVENL ILHKDYSADT LAHHNDIALL DATA SEQUENCE KIRSKEGRcA QPSRTIQTIC LPSMYNDPQF GTScEITGFG KENSTDYLYP DATA SEQUENCE EQLKMTVVKL ISHREcQQPH YYGSEVTTKM LcAADPQWKT DScQGDSGGP DATA SEQUENCE LVcSLQGRMT LTGIVSWGRG cALKDKPGVY TRVSHFLPWI RSHT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.062 176.117 -0.092 0.000 1.063 1 I CA 0.000 61.238 61.300 -0.104 0.000 1.566 1 I CB 0.000 37.908 38.000 -0.153 0.000 1.214 2 I N 3.915 124.450 120.570 -0.059 0.000 2.385 2 I HA 0.609 4.774 4.170 -0.007 0.000 0.294 2 I C 1.213 177.291 176.117 -0.065 0.000 0.988 2 I CA 0.547 61.820 61.300 -0.044 0.000 1.265 2 I CB 0.692 38.690 38.000 -0.004 0.000 1.388 2 I HN 0.904 nan 8.210 nan 0.000 0.480 3 G N 4.808 113.561 108.800 -0.078 0.000 2.550 3 G HA2 0.036 3.991 3.960 -0.007 0.000 0.277 3 G HA3 0.036 3.991 3.960 -0.007 0.000 0.277 3 G C 0.472 175.288 174.900 -0.139 0.000 1.190 3 G CA 0.368 45.415 45.100 -0.088 0.000 0.971 3 G HN 1.712 nan 8.290 nan 0.000 0.559 4 G N -1.035 107.695 108.800 -0.117 0.000 2.601 4 G HA2 0.169 4.124 3.960 -0.007 0.000 0.252 4 G HA3 0.169 4.124 3.960 -0.007 0.000 0.252 4 G C -0.204 174.594 174.900 -0.170 0.000 1.294 4 G CA 1.213 46.230 45.100 -0.138 0.000 0.912 4 G HN 1.702 nan 8.290 nan 0.000 0.574 5 E N -1.264 118.823 120.200 -0.189 0.000 2.340 5 E HA 0.577 4.922 4.350 -0.007 0.000 0.273 5 E C -0.627 175.847 176.600 -0.209 0.000 0.891 5 E CA -0.801 55.498 56.400 -0.169 0.000 0.757 5 E CB 1.760 31.416 29.700 -0.073 0.000 1.231 5 E HN 0.340 nan 8.360 nan 0.000 0.439 6 F N 0.773 120.698 119.950 -0.042 0.000 2.435 6 F HA 0.324 4.847 4.527 -0.008 0.000 0.316 6 F C 1.085 176.850 175.800 -0.058 0.000 1.220 6 F CA 0.891 58.864 58.000 -0.045 0.000 1.241 6 F CB 1.333 40.318 39.000 -0.024 0.000 1.234 6 F HN 0.314 nan 8.300 nan 0.000 0.569 7 T N -0.612 114.054 114.554 0.187 0.000 2.700 7 T HA 0.417 4.762 4.350 -0.007 0.000 0.307 7 T C -1.174 173.545 174.700 0.031 0.000 1.580 7 T CA -0.575 61.554 62.100 0.048 0.000 0.992 7 T CB 0.905 69.745 68.868 -0.047 0.000 1.577 7 T HN 0.774 nan 8.240 nan 0.000 0.496 8 T N 0.441 114.988 114.554 -0.011 0.000 2.932 8 T HA 0.558 4.904 4.350 -0.007 0.000 0.289 8 T C 1.211 175.880 174.700 -0.052 0.000 1.039 8 T CA -0.630 61.465 62.100 -0.008 0.000 1.024 8 T CB 1.330 70.197 68.868 -0.002 0.000 1.090 8 T HN 0.511 nan 8.240 nan 0.000 0.496 9 I N 1.288 121.846 120.570 -0.020 0.000 2.530 9 I HA -0.112 4.054 4.170 -0.007 0.000 0.257 9 I C 2.319 178.379 176.117 -0.096 0.000 1.179 9 I CA 1.514 62.787 61.300 -0.045 0.000 1.440 9 I CB -0.663 37.364 38.000 0.044 0.000 1.087 9 I HN 0.922 nan 8.210 nan 0.000 0.440 10 E N -0.616 119.547 120.200 -0.062 0.000 2.401 10 E HA -0.226 4.120 4.350 -0.007 0.000 0.199 10 E C 1.301 177.836 176.600 -0.108 0.000 1.023 10 E CA 1.557 57.919 56.400 -0.064 0.000 0.859 10 E CB -0.769 28.916 29.700 -0.026 0.000 0.780 10 E HN 0.700 nan 8.360 nan 0.000 0.523 11 N N -0.039 118.571 118.700 -0.150 0.000 2.254 11 N HA 0.024 4.759 4.740 -0.007 0.000 0.190 11 N C -0.205 175.084 175.510 -0.369 0.000 1.107 11 N CA -0.014 52.933 53.050 -0.172 0.000 0.869 11 N CB 0.529 38.949 38.487 -0.112 0.000 0.983 11 N HN 0.065 nan 8.380 nan 0.000 0.487 12 Q N 0.372 119.843 119.800 -0.549 0.000 3.180 12 Q HA 0.165 4.501 4.340 -0.007 0.000 0.317 12 Q C -2.316 173.091 176.000 -0.988 0.000 0.824 12 Q CA -1.215 53.933 55.803 -1.092 0.000 0.926 12 Q CB 1.167 29.489 28.738 -0.694 0.000 1.487 12 Q HN 0.229 nan 8.270 nan 0.000 0.389 13 P HA -0.095 nan 4.420 nan 0.000 0.236 13 P C 0.192 177.435 177.300 -0.094 0.000 1.172 13 P CA 0.786 63.713 63.100 -0.289 0.000 0.759 13 P CB -0.201 31.447 31.700 -0.086 0.000 0.843 14 W N -2.722 118.645 121.300 0.112 0.000 2.991 14 W HA 0.460 5.117 4.660 -0.006 0.000 0.391 14 W C -0.250 176.351 176.519 0.137 0.000 1.054 14 W CA -1.349 56.053 57.345 0.096 0.000 1.856 14 W CB -1.016 28.490 29.460 0.076 0.000 1.132 14 W HN -0.291 nan 8.180 nan 0.000 0.601 15 F N 3.260 123.122 119.950 -0.147 0.000 2.411 15 F HA 0.689 5.211 4.527 -0.007 0.000 0.350 15 F C 0.011 175.844 175.800 0.054 0.000 1.114 15 F CA -1.919 56.061 58.000 -0.034 0.000 1.135 15 F CB 0.788 39.683 39.000 -0.174 0.000 1.120 15 F HN 0.014 nan 8.300 nan 0.000 0.495 16 A N 5.234 127.666 122.820 -0.648 0.000 2.288 16 A HA 0.786 5.101 4.320 -0.007 0.000 0.320 16 A C -0.843 176.406 177.584 -0.557 0.000 1.217 16 A CA -0.409 51.376 52.037 -0.420 0.000 0.840 16 A CB 0.413 19.287 19.000 -0.211 0.000 1.179 16 A HN 1.090 nan 8.150 nan 0.000 0.504 17 A N 3.452 126.227 122.820 -0.074 0.000 2.260 17 A HA 0.635 4.950 4.320 -0.007 0.000 0.312 17 A C -0.343 177.427 177.584 0.311 0.000 1.321 17 A CA -0.251 51.957 52.037 0.284 0.000 0.928 17 A CB -0.250 19.231 19.000 0.801 0.000 1.158 17 A HN 0.733 nan 8.150 nan 0.000 0.542 18 I N 3.368 123.915 120.570 -0.038 0.000 2.339 18 I HA 0.383 4.549 4.170 -0.007 0.000 0.290 18 I C -0.841 175.208 176.117 -0.112 0.000 0.994 18 I CA -0.332 60.993 61.300 0.041 0.000 1.191 18 I CB 0.793 38.800 38.000 0.011 0.000 1.343 18 I HN 0.618 nan 8.210 nan 0.000 0.458 19 Y N 4.836 125.183 120.300 0.079 0.000 2.650 19 Y HA 0.713 5.258 4.550 -0.008 0.000 0.331 19 Y C 0.063 176.023 175.900 0.100 0.000 1.082 19 Y CA -1.263 56.891 58.100 0.089 0.000 1.171 19 Y CB 1.362 39.938 38.460 0.194 0.000 1.326 19 Y HN 0.461 nan 8.280 nan 0.000 0.513 20 R N 0.733 121.328 120.500 0.158 0.000 2.548 20 R HA 0.545 4.880 4.340 -0.007 0.000 0.280 20 R C -1.556 174.575 176.300 -0.280 0.000 1.061 20 R CA -0.839 55.165 56.100 -0.160 0.000 0.915 20 R CB 1.369 31.421 30.300 -0.414 0.000 1.210 20 R HN 0.759 nan 8.270 nan 0.000 0.442 21 R N 2.457 122.815 120.500 -0.236 0.000 2.594 21 R HA 0.181 4.516 4.340 -0.007 0.000 0.272 21 R C -0.147 175.975 176.300 -0.296 0.000 1.074 21 R CA -0.013 56.002 56.100 -0.141 0.000 1.105 21 R CB 0.528 30.781 30.300 -0.078 0.000 1.008 21 R HN 0.719 nan 8.270 nan 0.000 0.472 22 H N 0.114 119.150 119.070 -0.058 0.000 3.977 22 H HA 0.241 4.793 4.556 -0.007 0.000 0.161 22 H C 1.527 176.838 175.328 -0.028 0.000 1.259 22 H CA 0.636 56.652 56.048 -0.054 0.000 1.319 22 H CB -0.324 29.410 29.762 -0.045 0.000 1.481 22 H HN 0.802 nan 8.280 nan 0.000 0.404 23 G N -0.655 108.170 108.800 0.042 0.000 2.413 23 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.259 23 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.259 23 G C 1.413 176.330 174.900 0.028 0.000 1.003 23 G CA 1.845 46.963 45.100 0.030 0.000 0.629 23 G HN 1.412 nan 8.290 nan 0.000 0.548 24 G N -1.569 107.256 108.800 0.043 0.000 2.424 24 G HA2 0.100 4.056 3.960 -0.007 0.000 0.207 24 G HA3 0.100 4.056 3.960 -0.007 0.000 0.207 24 G C 0.906 175.841 174.900 0.059 0.000 1.061 24 G CA 1.148 46.271 45.100 0.038 0.000 0.657 24 G HN 2.379 nan 8.290 nan 0.000 0.508 25 S N 0.283 116.017 115.700 0.057 0.000 2.558 25 S HA 0.506 4.972 4.470 -0.007 0.000 0.288 25 S C 0.028 174.744 174.600 0.193 0.000 1.318 25 S CA 0.339 58.573 58.200 0.058 0.000 1.056 25 S CB 1.949 65.129 63.200 -0.033 0.000 0.853 25 S HN 1.281 nan 8.310 nan 0.000 0.505 26 V N 3.232 123.256 119.914 0.183 0.000 2.588 26 V HA 0.670 4.785 4.120 -0.007 0.000 0.304 26 V C 0.498 176.788 176.094 0.326 0.000 1.042 26 V CA -0.412 62.058 62.300 0.283 0.000 0.877 26 V CB 1.707 33.631 31.823 0.168 0.000 0.996 26 V HN 1.208 nan 8.190 nan 0.000 0.425 27 T N 1.340 116.176 114.554 0.469 0.000 2.942 27 T HA 0.648 4.993 4.350 -0.007 0.000 0.289 27 T C -0.839 174.086 174.700 0.375 0.000 1.044 27 T CA -0.650 61.676 62.100 0.378 0.000 1.023 27 T CB 1.697 70.731 68.868 0.276 0.000 1.123 27 T HN 0.463 nan 8.240 nan 0.000 0.512 28 Y N 1.365 121.712 120.300 0.079 0.000 2.316 28 Y HA 0.504 5.049 4.550 -0.007 0.000 0.331 28 Y C 0.443 176.343 175.900 0.001 0.000 1.083 28 Y CA -0.229 57.721 58.100 -0.250 0.000 1.206 28 Y CB 0.755 38.989 38.460 -0.376 0.000 1.195 28 Y HN 0.514 nan 8.280 nan 0.000 0.497 29 V N 3.506 123.105 119.914 -0.525 0.000 2.785 29 V HA 0.096 4.212 4.120 -0.007 0.000 0.226 29 V C 0.156 176.054 176.094 -0.326 0.000 1.127 29 V CA 0.357 62.497 62.300 -0.267 0.000 1.193 29 V CB 0.041 31.767 31.823 -0.163 0.000 0.926 29 V HN 0.830 nan 8.190 nan 0.000 0.507 30 c N -1.167 117.124 118.600 -0.515 0.000 3.318 30 c HA 0.816 5.382 4.570 -0.007 0.000 0.329 30 c C 0.448 174.417 174.090 -0.201 0.000 1.449 30 c CA -0.573 55.606 56.329 -0.249 0.000 1.397 30 c CB 1.017 43.372 42.510 -0.259 0.000 1.810 30 c HN 0.648 nan 8.230 nan 0.000 0.449 31 G N -0.629 108.207 108.800 0.061 0.000 2.509 31 G HA2 0.751 4.707 3.960 -0.007 0.000 0.328 31 G HA3 0.751 4.707 3.960 -0.007 0.000 0.328 31 G C -0.406 174.475 174.900 -0.032 0.000 1.194 31 G CA 0.157 45.262 45.100 0.009 0.000 0.967 31 G HN 1.261 nan 8.290 nan 0.000 0.488 32 G N -1.366 107.336 108.800 -0.164 0.000 2.827 32 G HA2 0.601 4.557 3.960 -0.007 0.000 0.296 32 G HA3 0.601 4.557 3.960 -0.007 0.000 0.296 32 G C -1.251 173.675 174.900 0.042 0.000 1.362 32 G CA -0.402 44.686 45.100 -0.019 0.000 0.809 32 G HN 0.880 nan 8.290 nan 0.000 0.522 33 S N -0.630 115.126 115.700 0.093 0.000 2.571 33 S HA 0.390 4.855 4.470 -0.007 0.000 0.284 33 S C -1.000 173.676 174.600 0.127 0.000 1.128 33 S CA -0.455 57.849 58.200 0.175 0.000 0.970 33 S CB 1.735 65.046 63.200 0.184 0.000 1.039 33 S HN 0.676 nan 8.310 nan 0.000 0.485 34 L N 4.099 125.414 121.223 0.153 0.000 2.515 34 L HA 0.300 4.636 4.340 -0.007 0.000 0.281 34 L C 1.002 177.941 176.870 0.114 0.000 1.131 34 L CA 0.210 55.112 54.840 0.103 0.000 0.905 34 L CB 0.070 42.185 42.059 0.093 0.000 1.246 34 L HN 0.790 nan 8.230 nan 0.000 0.463 35 M N 2.360 122.028 119.600 0.114 0.000 2.156 35 M HA 0.035 4.511 4.480 -0.007 0.000 0.264 35 M C 0.717 177.074 176.300 0.094 0.000 1.067 35 M CA 1.269 56.628 55.300 0.098 0.000 1.131 35 M CB -0.115 32.552 32.600 0.112 0.000 1.368 35 M HN 0.802 nan 8.290 nan 0.000 0.416 36 S N -3.436 112.346 115.700 0.137 0.000 2.643 36 S HA 0.494 4.959 4.470 -0.007 0.000 0.270 36 S C -2.465 172.212 174.600 0.129 0.000 1.166 36 S CA -1.168 57.109 58.200 0.128 0.000 0.815 36 S CB 0.641 63.925 63.200 0.140 0.000 1.139 36 S HN -0.096 nan 8.310 nan 0.000 0.472 37 P HA -0.047 nan 4.420 nan 0.000 0.218 37 P C 0.704 178.039 177.300 0.058 0.000 1.150 37 P CA 1.481 64.632 63.100 0.084 0.000 0.841 37 P CB -0.090 31.665 31.700 0.091 0.000 0.784 38 c N -5.212 113.450 118.600 0.102 0.000 3.038 38 c HA 0.242 4.808 4.570 -0.007 0.000 0.279 38 c C 0.288 174.227 174.090 -0.252 0.000 1.276 38 c CA -0.506 55.797 56.329 -0.044 0.000 1.697 38 c CB -1.217 41.282 42.510 -0.020 0.000 2.032 38 c HN 0.200 nan 8.230 nan 0.000 0.636 39 W N -0.180 121.086 121.300 -0.057 0.000 2.819 39 W HA 0.659 5.318 4.660 -0.002 0.000 0.337 39 W C -0.748 175.727 176.519 -0.073 0.000 1.077 39 W CA -0.514 56.791 57.345 -0.066 0.000 1.226 39 W CB 0.894 30.326 29.460 -0.046 0.000 1.419 39 W HN -0.359 nan 8.180 nan 0.000 0.502 40 V N 4.355 124.352 119.914 0.138 0.000 2.823 40 V HA 0.531 4.647 4.120 -0.007 0.000 0.312 40 V C -0.867 175.297 176.094 0.116 0.000 1.072 40 V CA -1.299 61.040 62.300 0.065 0.000 0.937 40 V CB 2.215 34.005 31.823 -0.055 0.000 1.013 40 V HN 0.509 nan 8.190 nan 0.000 0.430 41 I N 2.410 123.044 120.570 0.106 0.000 2.447 41 I HA 0.671 4.836 4.170 -0.007 0.000 0.287 41 I C -0.076 176.101 176.117 0.100 0.000 1.023 41 I CA 0.452 61.826 61.300 0.123 0.000 1.083 41 I CB 1.791 39.874 38.000 0.138 0.000 1.245 41 I HN 0.764 nan 8.210 nan 0.000 0.434 42 S N 4.956 120.719 115.700 0.105 0.000 3.516 42 S HA 0.874 5.340 4.470 -0.007 0.000 0.288 42 S C -0.810 173.852 174.600 0.104 0.000 1.051 42 S CA -0.168 58.108 58.200 0.125 0.000 1.109 42 S CB 1.455 64.787 63.200 0.219 0.000 1.338 42 S HN 0.736 nan 8.310 nan 0.000 0.743 43 A N 0.534 123.403 122.820 0.082 0.000 2.337 43 A HA 0.603 4.919 4.320 -0.007 0.000 0.329 43 A C 0.597 178.150 177.584 -0.051 0.000 1.146 43 A CA -0.315 51.711 52.037 -0.019 0.000 0.800 43 A CB 0.856 19.801 19.000 -0.091 0.000 1.220 43 A HN 0.684 nan 8.150 nan 0.000 0.472 44 T N 0.972 115.469 114.554 -0.096 0.000 3.035 44 T HA -0.086 4.260 4.350 -0.007 0.000 0.268 44 T C 1.446 175.885 174.700 -0.435 0.000 1.109 44 T CA 1.703 63.675 62.100 -0.213 0.000 1.119 44 T CB -0.406 68.198 68.868 -0.439 0.000 0.900 44 T HN 0.848 nan 8.240 nan 0.000 0.503 45 H N -0.996 117.800 119.070 -0.455 0.000 2.547 45 H HA 0.163 4.715 4.556 -0.008 0.000 0.266 45 H C 1.215 176.318 175.328 -0.375 0.000 0.988 45 H CA 0.154 55.962 56.048 -0.400 0.000 1.147 45 H CB -0.749 28.786 29.762 -0.379 0.000 1.365 45 H HN 0.328 nan 8.280 nan 0.000 0.589 46 c N 0.086 118.088 118.600 -0.996 0.000 2.799 46 c HA 0.202 4.767 4.570 -0.007 0.000 0.267 46 c C 1.014 174.362 174.090 -1.237 0.000 1.257 46 c CA -0.152 55.449 56.329 -1.213 0.000 1.702 46 c CB -1.104 40.406 42.510 -1.667 0.000 1.934 46 c HN 0.517 nan 8.230 nan 0.000 0.594 47 F N -2.026 117.814 119.950 -0.184 0.000 2.815 47 F HA 0.283 4.806 4.527 -0.007 0.000 0.328 47 F C 1.615 177.415 175.800 -0.000 0.000 0.982 47 F CA -0.425 57.515 58.000 -0.100 0.000 1.154 47 F CB -0.867 37.963 39.000 -0.283 0.000 0.980 47 F HN -0.081 nan 8.300 nan 0.000 0.603 48 I N 1.574 122.167 120.570 0.039 0.000 2.181 48 I HA -0.341 3.824 4.170 -0.007 0.000 0.247 48 I C 1.749 177.890 176.117 0.041 0.000 1.081 48 I CA 2.010 63.311 61.300 0.002 0.000 1.340 48 I CB -0.308 37.629 38.000 -0.105 0.000 1.036 48 I HN 0.085 nan 8.210 nan 0.000 0.417 49 D N -1.359 119.073 120.400 0.054 0.000 2.323 49 D HA -0.072 4.564 4.640 -0.007 0.000 0.209 49 D C 0.001 176.076 176.300 -0.375 0.000 0.973 49 D CA 0.871 54.811 54.000 -0.101 0.000 0.874 49 D CB 0.076 40.846 40.800 -0.050 0.000 0.930 49 D HN 0.416 nan 8.370 nan 0.000 0.521 50 Y N 0.126 120.511 120.300 0.142 0.000 2.490 50 Y HA 0.219 4.765 4.550 -0.008 0.000 0.346 50 Y C -1.756 174.301 175.900 0.262 0.000 1.023 50 Y CA -1.841 56.358 58.100 0.165 0.000 1.142 50 Y CB 1.305 39.858 38.460 0.156 0.000 1.126 50 Y HN -0.122 nan 8.280 nan 0.000 0.647 51 P HA -0.140 nan 4.420 nan 0.000 0.236 51 P C -0.278 177.135 177.300 0.189 0.000 1.172 51 P CA 0.682 63.897 63.100 0.193 0.000 0.759 51 P CB 0.275 32.031 31.700 0.093 0.000 0.843 52 K N 1.805 122.325 120.400 0.199 0.000 2.278 52 K HA 0.033 4.349 4.320 -0.007 0.000 0.289 52 K C 1.709 178.399 176.600 0.151 0.000 1.080 52 K CA -0.163 56.196 56.287 0.120 0.000 0.934 52 K CB 0.444 32.977 32.500 0.055 0.000 1.093 52 K HN 0.149 nan 8.250 nan 0.000 0.459 53 K N 1.593 122.074 120.400 0.135 0.000 2.113 53 K HA -0.259 4.056 4.320 -0.007 0.000 0.208 53 K C 0.905 177.560 176.600 0.091 0.000 1.047 53 K CA 1.541 57.917 56.287 0.148 0.000 0.928 53 K CB 0.043 32.563 32.500 0.034 0.000 0.716 53 K HN 0.280 nan 8.250 nan 0.000 0.446 54 E N 1.379 121.587 120.200 0.015 0.000 2.160 54 E HA -0.164 4.181 4.350 -0.007 0.000 0.195 54 E C 1.506 178.053 176.600 -0.087 0.000 0.991 54 E CA 1.557 57.940 56.400 -0.028 0.000 0.810 54 E CB -0.204 29.477 29.700 -0.032 0.000 0.742 54 E HN 0.436 nan 8.360 nan 0.000 0.466 55 D N -0.786 119.501 120.400 -0.188 0.000 2.219 55 D HA -0.124 4.511 4.640 -0.007 0.000 0.205 55 D C -0.014 176.003 176.300 -0.471 0.000 0.970 55 D CA 0.685 54.459 54.000 -0.376 0.000 0.851 55 D CB -0.138 40.330 40.800 -0.553 0.000 0.943 55 D HN 0.241 nan 8.370 nan 0.000 0.488 56 Y N 0.260 120.548 120.300 -0.019 0.000 2.309 56 Y HA 0.366 4.912 4.550 -0.007 0.000 0.327 56 Y C 0.847 176.739 175.900 -0.012 0.000 1.172 56 Y CA -0.311 57.786 58.100 -0.005 0.000 1.280 56 Y CB 0.893 39.346 38.460 -0.012 0.000 1.234 56 Y HN -0.285 nan 8.280 nan 0.000 0.512 57 I N 2.477 123.156 120.570 0.183 0.000 2.689 57 I HA 0.613 4.778 4.170 -0.007 0.000 0.299 57 I C -1.195 175.004 176.117 0.137 0.000 1.059 57 I CA -1.091 60.257 61.300 0.080 0.000 1.055 57 I CB 2.121 40.154 38.000 0.055 0.000 1.243 57 I HN 0.190 nan 8.210 nan 0.000 0.425 58 V N 4.997 124.914 119.914 0.005 0.000 2.733 58 V HA 0.449 4.565 4.120 -0.007 0.000 0.306 58 V C -1.380 174.715 176.094 0.001 0.000 1.084 58 V CA -0.750 61.594 62.300 0.074 0.000 0.905 58 V CB 2.015 33.838 31.823 -0.001 0.000 1.010 58 V HN 0.464 nan 8.190 nan 0.000 0.424 59 Y N 3.730 124.139 120.300 0.181 0.000 2.562 59 Y HA 0.816 5.362 4.550 -0.007 0.000 0.343 59 Y C -0.138 175.831 175.900 0.115 0.000 1.025 59 Y CA -0.997 57.220 58.100 0.196 0.000 1.082 59 Y CB 1.979 40.567 38.460 0.213 0.000 1.264 59 Y HN 0.391 nan 8.280 nan 0.000 0.478 60 L N 0.459 121.865 121.223 0.307 0.000 2.401 60 L HA 0.596 4.932 4.340 -0.007 0.000 0.266 60 L C 0.507 177.506 176.870 0.214 0.000 0.991 60 L CA -0.801 54.143 54.840 0.173 0.000 0.818 60 L CB 2.247 44.344 42.059 0.063 0.000 1.321 60 L HN 0.906 nan 8.230 nan 0.000 0.413 61 G N 1.459 110.359 108.800 0.166 0.000 2.143 61 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.248 61 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.248 61 G C 0.207 175.203 174.900 0.160 0.000 0.991 61 G CA 0.170 45.355 45.100 0.142 0.000 0.689 61 G HN 0.605 nan 8.290 nan 0.000 0.522 62 R N 0.193 120.823 120.500 0.217 0.000 2.265 62 R HA 0.581 4.917 4.340 -0.007 0.000 0.319 62 R C 1.148 177.604 176.300 0.260 0.000 1.006 62 R CA 0.134 56.352 56.100 0.197 0.000 0.880 62 R CB 0.637 31.045 30.300 0.180 0.000 1.077 62 R HN 0.095 nan 8.270 nan 0.000 0.454 63 S N 3.242 119.052 115.700 0.183 0.000 2.483 63 S HA 0.163 4.629 4.470 -0.007 0.000 0.221 63 S C 0.263 175.019 174.600 0.261 0.000 1.030 63 S CA 0.244 58.563 58.200 0.199 0.000 0.925 63 S CB 0.327 63.585 63.200 0.097 0.000 0.795 63 S HN 0.567 nan 8.310 nan 0.000 0.511 64 R N -0.296 120.288 120.500 0.140 0.000 2.919 64 R HA 0.469 4.805 4.340 -0.007 0.000 0.260 64 R C 0.168 176.351 176.300 -0.196 0.000 1.067 64 R CA -0.770 55.337 56.100 0.011 0.000 1.003 64 R CB 0.596 30.876 30.300 -0.033 0.000 1.192 64 R HN -0.023 nan 8.270 nan 0.000 0.488 65 L N 0.792 121.804 121.223 -0.351 0.000 2.179 65 L HA 0.059 4.394 4.340 -0.007 0.000 0.208 65 L C 0.014 176.808 176.870 -0.126 0.000 1.096 65 L CA 1.843 56.447 54.840 -0.393 0.000 0.779 65 L CB -0.039 41.759 42.059 -0.435 0.000 0.922 65 L HN 0.600 nan 8.230 nan 0.000 0.443 66 N N -1.392 117.238 118.700 -0.117 0.000 2.571 66 N HA 0.278 5.014 4.740 -0.007 0.000 0.298 66 N C -1.179 174.274 175.510 -0.094 0.000 1.671 66 N CA -0.099 52.897 53.050 -0.091 0.000 0.900 66 N CB 0.967 39.420 38.487 -0.056 0.000 1.365 66 N HN -0.053 nan 8.380 nan 0.000 0.493 67 S N -0.186 115.447 115.700 -0.110 0.000 2.564 67 S HA 0.434 4.900 4.470 -0.007 0.000 0.274 67 S C -0.870 173.671 174.600 -0.099 0.000 1.124 67 S CA -0.918 57.232 58.200 -0.084 0.000 0.869 67 S CB 1.362 64.527 63.200 -0.060 0.000 1.105 67 S HN 0.179 nan 8.310 nan 0.000 0.472 68 N N 1.645 120.305 118.700 -0.066 0.000 2.527 68 N HA 0.330 5.066 4.740 -0.007 0.000 0.236 68 N C -0.918 174.585 175.510 -0.013 0.000 0.999 68 N CA -0.203 52.819 53.050 -0.048 0.000 0.935 68 N CB 0.847 39.323 38.487 -0.019 0.000 1.132 68 N HN 0.406 nan 8.380 nan 0.000 0.511 69 T N 1.773 116.328 114.554 0.001 0.000 2.834 69 T HA 0.035 4.381 4.350 -0.007 0.000 0.298 69 T C 0.341 175.065 174.700 0.039 0.000 0.966 69 T CA -0.434 61.681 62.100 0.026 0.000 1.141 69 T CB 0.083 68.981 68.868 0.049 0.000 0.905 69 T HN 0.458 nan 8.240 nan 0.000 0.535 70 Q N 2.042 121.860 119.800 0.030 0.000 2.239 70 Q HA 0.388 4.724 4.340 -0.007 0.000 0.286 70 Q C 1.110 177.137 176.000 0.044 0.000 1.102 70 Q CA 0.525 56.347 55.803 0.032 0.000 0.936 70 Q CB -0.262 28.489 28.738 0.022 0.000 1.127 70 Q HN 0.898 nan 8.270 nan 0.000 0.380 71 G N 1.523 110.355 108.800 0.054 0.000 2.255 71 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.196 71 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.196 71 G C -0.052 174.905 174.900 0.096 0.000 0.998 71 G CA -0.107 45.032 45.100 0.065 0.000 0.656 71 G HN 0.898 nan 8.290 nan 0.000 0.490 72 E N 0.463 120.731 120.200 0.114 0.000 2.435 72 E HA 0.608 4.953 4.350 -0.007 0.000 0.256 72 E C 0.171 176.884 176.600 0.189 0.000 1.245 72 E CA -0.148 56.358 56.400 0.177 0.000 0.989 72 E CB 0.472 30.294 29.700 0.204 0.000 0.983 72 E HN 0.371 nan 8.360 nan 0.000 0.480 73 M N 0.604 120.369 119.600 0.274 0.000 2.322 73 M HA 0.272 4.747 4.480 -0.007 0.000 0.286 73 M C -0.884 175.551 176.300 0.225 0.000 1.111 73 M CA -0.671 54.753 55.300 0.206 0.000 0.941 73 M CB 2.611 35.404 32.600 0.321 0.000 1.671 73 M HN 0.456 nan 8.290 nan 0.000 0.470 74 K N 2.659 123.023 120.400 -0.062 0.000 2.234 74 K HA 0.644 4.960 4.320 -0.007 0.000 0.277 74 K C -1.780 174.639 176.600 -0.302 0.000 1.038 74 K CA -0.144 55.960 56.287 -0.304 0.000 0.888 74 K CB 0.865 33.178 32.500 -0.312 0.000 1.091 74 K HN 0.450 nan 8.250 nan 0.000 0.467 75 F N 1.381 121.148 119.950 -0.304 0.000 2.613 75 F HA 0.448 4.970 4.527 -0.008 0.000 0.342 75 F C 0.243 175.938 175.800 -0.175 0.000 1.066 75 F CA -0.702 57.185 58.000 -0.188 0.000 1.002 75 F CB 1.581 40.498 39.000 -0.139 0.000 1.319 75 F HN 0.439 nan 8.300 nan 0.000 0.495 76 E N -0.256 119.999 120.200 0.092 0.000 2.343 76 E HA 0.447 4.792 4.350 -0.007 0.000 0.270 76 E C -1.569 175.032 176.600 0.002 0.000 0.895 76 E CA -0.956 55.451 56.400 0.013 0.000 0.767 76 E CB 2.858 32.539 29.700 -0.030 0.000 1.248 76 E HN 0.172 nan 8.360 nan 0.000 0.440 77 V N 2.964 122.863 119.914 -0.026 0.000 2.313 77 V HA -0.027 4.089 4.120 -0.007 0.000 0.252 77 V C 1.463 177.491 176.094 -0.110 0.000 1.112 77 V CA 0.465 62.712 62.300 -0.090 0.000 0.984 77 V CB 0.190 31.962 31.823 -0.086 0.000 1.157 77 V HN 0.776 nan 8.190 nan 0.000 0.493 78 E N 3.913 124.026 120.200 -0.145 0.000 2.070 78 E HA -0.203 4.142 4.350 -0.007 0.000 0.197 78 E C 0.954 177.462 176.600 -0.154 0.000 1.004 78 E CA 1.095 57.408 56.400 -0.144 0.000 0.805 78 E CB 0.223 29.819 29.700 -0.174 0.000 0.744 78 E HN 0.674 nan 8.360 nan 0.000 0.451 79 N N -0.029 118.531 118.700 -0.232 0.000 2.295 79 N HA 0.210 4.945 4.740 -0.007 0.000 0.293 79 N C -2.045 173.346 175.510 -0.198 0.000 1.040 79 N CA -0.542 52.394 53.050 -0.189 0.000 0.840 79 N CB 1.690 40.053 38.487 -0.207 0.000 1.468 79 N HN 0.069 nan 8.380 nan 0.000 0.478 80 L N 5.206 126.351 121.223 -0.130 0.000 2.316 80 L HA 0.638 4.974 4.340 -0.007 0.000 0.280 80 L C -1.218 175.602 176.870 -0.084 0.000 1.006 80 L CA -0.404 54.340 54.840 -0.161 0.000 0.836 80 L CB 0.644 42.601 42.059 -0.170 0.000 1.221 80 L HN 0.461 nan 8.230 nan 0.000 0.418 81 I N 6.369 126.907 120.570 -0.054 0.000 2.382 81 I HA 0.380 4.546 4.170 -0.007 0.000 0.286 81 I C -0.778 175.372 176.117 0.054 0.000 1.002 81 I CA -0.528 60.770 61.300 -0.002 0.000 1.135 81 I CB 1.459 39.453 38.000 -0.010 0.000 1.288 81 I HN 0.429 nan 8.210 nan 0.000 0.448 82 L N 5.071 126.332 121.223 0.063 0.000 2.317 82 L HA 0.414 4.750 4.340 -0.007 0.000 0.281 82 L C 0.037 177.019 176.870 0.186 0.000 1.024 82 L CA -0.999 53.901 54.840 0.100 0.000 0.810 82 L CB 1.236 43.313 42.059 0.029 0.000 1.240 82 L HN 0.527 nan 8.230 nan 0.000 0.427 83 H N 4.160 123.298 119.070 0.113 0.000 3.157 83 H HA -0.059 4.492 4.556 -0.008 0.000 0.299 83 H C 0.931 176.350 175.328 0.151 0.000 0.961 83 H CA 0.062 56.165 56.048 0.092 0.000 1.428 83 H CB 0.843 30.456 29.762 -0.249 0.000 1.459 83 H HN 0.428 nan 8.280 nan 0.000 0.566 84 K N 3.025 123.381 120.400 -0.073 0.000 2.574 84 K HA -0.075 4.241 4.320 -0.007 0.000 0.193 84 K C -0.397 176.257 176.600 0.090 0.000 1.035 84 K CA 0.697 57.002 56.287 0.030 0.000 0.982 84 K CB 0.321 32.844 32.500 0.038 0.000 0.795 84 K HN 0.569 nan 8.250 nan 0.000 0.491 85 D N -0.044 120.477 120.400 0.202 0.000 2.563 85 D HA 0.022 4.658 4.640 -0.007 0.000 0.237 85 D C -0.637 175.870 176.300 0.346 0.000 1.282 85 D CA -0.503 53.672 54.000 0.291 0.000 0.816 85 D CB -0.131 40.859 40.800 0.316 0.000 1.066 85 D HN 0.187 nan 8.370 nan 0.000 0.501 86 Y N 2.725 123.169 120.300 0.239 0.000 2.397 86 Y HA 0.322 4.867 4.550 -0.008 0.000 0.335 86 Y C 0.266 176.253 175.900 0.146 0.000 1.213 86 Y CA -0.329 57.874 58.100 0.171 0.000 1.391 86 Y CB 0.605 39.143 38.460 0.131 0.000 1.293 86 Y HN -0.076 nan 8.280 nan 0.000 0.557 87 S N 3.150 118.421 115.700 -0.715 0.000 2.565 87 S HA 0.864 5.329 4.470 -0.007 0.000 0.269 87 S C -1.521 172.697 174.600 -0.636 0.000 1.153 87 S CA -0.629 57.281 58.200 -0.483 0.000 0.835 87 S CB 1.212 64.347 63.200 -0.108 0.000 1.122 87 S HN 1.321 nan 8.310 nan 0.000 0.462 88 A N 1.692 124.329 122.820 -0.306 0.000 2.410 88 A HA 0.707 5.023 4.320 -0.007 0.000 0.289 88 A C -0.759 176.671 177.584 -0.257 0.000 1.200 88 A CA -0.622 51.263 52.037 -0.253 0.000 0.751 88 A CB 0.381 19.422 19.000 0.068 0.000 1.161 88 A HN 0.733 nan 8.150 nan 0.000 0.459 89 D N 0.932 121.110 120.400 -0.370 0.000 2.403 89 D HA 0.287 4.923 4.640 -0.007 0.000 0.278 89 D C 1.594 177.681 176.300 -0.355 0.000 1.230 89 D CA 0.169 53.998 54.000 -0.284 0.000 1.062 89 D CB 0.129 40.793 40.800 -0.227 0.000 1.119 89 D HN 0.374 nan 8.370 nan 0.000 0.557 90 T N -0.416 113.969 114.554 -0.282 0.000 2.720 90 T HA -0.080 4.266 4.350 -0.007 0.000 0.268 90 T C 1.652 176.145 174.700 -0.345 0.000 1.037 90 T CA 1.239 63.192 62.100 -0.245 0.000 1.144 90 T CB -0.092 68.677 68.868 -0.164 0.000 0.864 90 T HN 0.197 nan 8.240 nan 0.000 0.444 91 L N -1.310 119.592 121.223 -0.536 0.000 2.678 91 L HA 0.454 4.790 4.340 -0.007 0.000 0.211 91 L C 1.106 177.061 176.870 -1.525 0.000 1.043 91 L CA -0.218 54.191 54.840 -0.719 0.000 0.881 91 L CB -0.166 41.607 42.059 -0.476 0.000 1.361 91 L HN 0.045 nan 8.230 nan 0.000 0.484 92 A N 0.347 122.109 122.820 -1.764 0.000 2.477 92 A HA 0.242 4.558 4.320 -0.007 0.000 0.246 92 A C -0.758 175.858 177.584 -1.614 0.000 1.078 92 A CA 0.267 50.997 52.037 -2.180 0.000 0.770 92 A CB -0.212 18.045 19.000 -1.239 0.000 1.011 92 A HN 0.262 nan 8.150 nan 0.000 0.494 93 H N 2.097 120.448 119.070 -1.200 0.000 2.539 93 H HA 0.296 4.847 4.556 -0.008 0.000 0.332 93 H C -0.579 174.395 175.328 -0.590 0.000 1.031 93 H CA -0.315 55.318 56.048 -0.693 0.000 1.206 93 H CB 0.863 30.466 29.762 -0.266 0.000 1.446 93 H HN 0.713 nan 8.280 nan 0.000 0.496 94 H N 2.981 121.929 119.070 -0.203 0.000 2.502 94 H HA 0.069 4.620 4.556 -0.008 0.000 0.327 94 H C 0.600 175.899 175.328 -0.047 0.000 1.099 94 H CA -0.372 55.606 56.048 -0.116 0.000 1.323 94 H CB 0.867 30.534 29.762 -0.158 0.000 1.450 94 H HN 0.660 nan 8.280 nan 0.000 0.502 95 N N 1.944 120.708 118.700 0.105 0.000 2.705 95 N HA -0.214 4.521 4.740 -0.007 0.000 0.255 95 N C -0.466 174.969 175.510 -0.124 0.000 1.008 95 N CA 0.594 53.538 53.050 -0.178 0.000 0.742 95 N CB -0.761 37.519 38.487 -0.345 0.000 0.906 95 N HN 0.625 nan 8.380 nan 0.000 0.541 96 D N 1.187 121.591 120.400 0.007 0.000 2.608 96 D HA 0.340 4.976 4.640 -0.007 0.000 0.224 96 D C 0.020 176.249 176.300 -0.118 0.000 1.123 96 D CA 0.018 54.100 54.000 0.137 0.000 1.030 96 D CB -0.281 40.674 40.800 0.258 0.000 1.093 96 D HN 0.495 nan 8.370 nan 0.000 0.497 97 I N 0.722 121.112 120.570 -0.301 0.000 2.610 97 I HA 0.613 4.779 4.170 -0.007 0.000 0.289 97 I C -1.612 174.405 176.117 -0.167 0.000 1.163 97 I CA -0.503 60.587 61.300 -0.350 0.000 1.044 97 I CB 1.523 39.032 38.000 -0.818 0.000 1.251 97 I HN 0.176 nan 8.210 nan 0.000 0.424 98 A N 7.318 130.173 122.820 0.059 0.000 2.486 98 A HA 0.932 5.247 4.320 -0.007 0.000 0.289 98 A C -1.922 175.791 177.584 0.215 0.000 1.176 98 A CA -0.686 51.463 52.037 0.186 0.000 0.757 98 A CB 1.935 20.989 19.000 0.090 0.000 1.337 98 A HN 0.656 nan 8.150 nan 0.000 0.423 99 L N -0.066 121.256 121.223 0.166 0.000 2.408 99 L HA 0.574 4.909 4.340 -0.007 0.000 0.268 99 L C -1.715 175.167 176.870 0.021 0.000 0.986 99 L CA -0.571 54.384 54.840 0.192 0.000 0.820 99 L CB 2.084 44.354 42.059 0.351 0.000 1.303 99 L HN 0.535 nan 8.230 nan 0.000 0.411 100 L N 3.390 124.583 121.223 -0.050 0.000 2.372 100 L HA 0.408 4.744 4.340 -0.007 0.000 0.273 100 L C -0.214 176.411 176.870 -0.408 0.000 0.989 100 L CA -0.210 54.472 54.840 -0.263 0.000 0.841 100 L CB 1.603 43.465 42.059 -0.327 0.000 1.225 100 L HN 0.388 nan 8.230 nan 0.000 0.414 101 K N 4.861 124.832 120.400 -0.715 0.000 2.316 101 K HA 0.489 4.805 4.320 -0.007 0.000 0.289 101 K C -0.064 176.221 176.600 -0.525 0.000 1.070 101 K CA -0.379 55.269 56.287 -1.064 0.000 0.928 101 K CB 0.552 32.280 32.500 -1.287 0.000 1.039 101 K HN 0.674 nan 8.250 nan 0.000 0.480 102 I N 0.772 121.102 120.570 -0.399 0.000 2.970 102 I HA 0.565 4.730 4.170 -0.007 0.000 0.310 102 I C -0.383 175.729 176.117 -0.009 0.000 1.010 102 I CA -0.976 60.225 61.300 -0.165 0.000 1.228 102 I CB 1.310 39.166 38.000 -0.239 0.000 1.433 102 I HN 0.660 nan 8.210 nan 0.000 0.573 103 R N 2.098 122.715 120.500 0.195 0.000 2.764 103 R HA 0.288 4.623 4.340 -0.007 0.000 0.250 103 R C -1.154 175.151 176.300 0.009 0.000 1.122 103 R CA -0.317 55.851 56.100 0.114 0.000 1.022 103 R CB 1.679 31.970 30.300 -0.016 0.000 1.266 103 R HN 1.058 nan 8.270 nan 0.000 0.454 104 S N 2.266 117.850 115.700 -0.194 0.000 2.645 104 S HA 0.236 4.701 4.470 -0.007 0.000 0.266 104 S C 0.816 175.293 174.600 -0.205 0.000 1.258 104 S CA -0.756 57.207 58.200 -0.394 0.000 0.990 104 S CB 1.488 64.374 63.200 -0.524 0.000 0.967 104 S HN 0.739 nan 8.310 nan 0.000 0.556 105 K N 0.231 120.516 120.400 -0.191 0.000 2.281 105 K HA -0.123 4.193 4.320 -0.007 0.000 0.203 105 K C 1.410 177.950 176.600 -0.099 0.000 1.046 105 K CA 1.538 57.751 56.287 -0.123 0.000 0.938 105 K CB -0.188 32.247 32.500 -0.109 0.000 0.737 105 K HN 0.581 nan 8.250 nan 0.000 0.458 106 E N -1.028 119.106 120.200 -0.111 0.000 2.299 106 E HA -0.005 4.341 4.350 -0.007 0.000 0.193 106 E C 1.123 177.684 176.600 -0.066 0.000 0.998 106 E CA 0.801 57.153 56.400 -0.081 0.000 0.851 106 E CB 0.405 30.057 29.700 -0.081 0.000 0.795 106 E HN 0.444 nan 8.360 nan 0.000 0.492 107 G N 0.355 109.111 108.800 -0.075 0.000 2.184 107 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.206 107 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.206 107 G C 0.228 175.108 174.900 -0.033 0.000 0.995 107 G CA -0.105 44.965 45.100 -0.050 0.000 0.651 107 G HN 0.185 nan 8.290 nan 0.000 0.511 108 R N -0.530 119.946 120.500 -0.039 0.000 2.546 108 R HA 0.726 5.061 4.340 -0.007 0.000 0.266 108 R C 0.861 177.195 176.300 0.056 0.000 1.086 108 R CA -0.106 55.993 56.100 -0.001 0.000 1.160 108 R CB 0.647 30.941 30.300 -0.009 0.000 1.138 108 R HN 0.232 nan 8.270 nan 0.000 0.567 109 c N 0.110 118.780 118.600 0.116 0.000 2.062 109 c HA 0.591 5.157 4.570 -0.007 0.000 0.333 109 c C 0.745 175.082 174.090 0.412 0.000 2.881 109 c CA -0.502 55.971 56.329 0.239 0.000 1.825 109 c CB 0.270 42.849 42.510 0.115 0.000 2.184 109 c HN 0.814 nan 8.230 nan 0.000 0.359 110 A N 0.452 123.464 122.820 0.319 0.000 2.331 110 A HA 0.520 4.836 4.320 -0.007 0.000 0.283 110 A C -0.459 177.246 177.584 0.202 0.000 1.142 110 A CA 0.152 52.391 52.037 0.337 0.000 0.812 110 A CB 0.224 19.243 19.000 0.031 0.000 1.074 110 A HN 0.715 nan 8.150 nan 0.000 0.497 111 Q N 2.715 122.637 119.800 0.203 0.000 2.430 111 Q HA 0.434 4.770 4.340 -0.007 0.000 0.245 111 Q C -2.593 173.473 176.000 0.111 0.000 1.021 111 Q CA -1.943 53.935 55.803 0.125 0.000 0.867 111 Q CB 0.408 29.205 28.738 0.099 0.000 1.210 111 Q HN 0.470 nan 8.270 nan 0.000 0.487 112 P HA 0.015 nan 4.420 nan 0.000 0.264 112 P C -1.098 176.248 177.300 0.077 0.000 1.179 112 P CA 0.358 63.510 63.100 0.086 0.000 0.763 112 P CB 0.802 32.549 31.700 0.079 0.000 0.806 113 S N 1.327 117.073 115.700 0.076 0.000 2.727 113 S HA 0.381 4.847 4.470 -0.007 0.000 0.278 113 S C 0.811 175.447 174.600 0.059 0.000 1.186 113 S CA -0.964 57.275 58.200 0.064 0.000 0.836 113 S CB 1.174 64.413 63.200 0.066 0.000 1.186 113 S HN 0.332 nan 8.310 nan 0.000 0.499 114 R N 0.210 120.740 120.500 0.049 0.000 2.249 114 R HA -0.041 4.294 4.340 -0.007 0.000 0.230 114 R C 1.040 177.360 176.300 0.033 0.000 1.121 114 R CA 1.913 58.037 56.100 0.041 0.000 0.997 114 R CB -0.558 29.761 30.300 0.033 0.000 0.867 114 R HN 0.854 nan 8.270 nan 0.000 0.465 115 T N -3.448 111.129 114.554 0.038 0.000 3.209 115 T HA 0.343 4.688 4.350 -0.007 0.000 0.295 115 T C 0.354 175.078 174.700 0.040 0.000 0.977 115 T CA -0.500 61.615 62.100 0.024 0.000 0.922 115 T CB 0.284 69.171 68.868 0.030 0.000 1.152 115 T HN 0.021 nan 8.240 nan 0.000 0.527 116 I N 2.107 122.714 120.570 0.062 0.000 2.719 116 I HA 0.377 4.543 4.170 -0.007 0.000 0.275 116 I C -0.863 175.313 176.117 0.097 0.000 1.228 116 I CA -0.568 60.780 61.300 0.081 0.000 1.035 116 I CB 1.119 39.179 38.000 0.100 0.000 1.286 116 I HN 0.073 nan 8.210 nan 0.000 0.531 117 Q N 2.245 122.121 119.800 0.126 0.000 2.814 117 Q HA 0.660 4.996 4.340 -0.007 0.000 0.283 117 Q C -0.047 176.093 176.000 0.233 0.000 1.071 117 Q CA -0.531 55.375 55.803 0.172 0.000 0.849 117 Q CB 2.552 31.413 28.738 0.205 0.000 1.437 117 Q HN 0.570 nan 8.270 nan 0.000 0.492 118 T N -1.912 112.773 114.554 0.218 0.000 2.942 118 T HA 0.789 5.135 4.350 -0.007 0.000 0.289 118 T C -0.077 174.705 174.700 0.138 0.000 1.044 118 T CA -0.680 61.534 62.100 0.191 0.000 1.023 118 T CB 0.846 69.777 68.868 0.106 0.000 1.123 118 T HN 0.386 nan 8.240 nan 0.000 0.512 119 I N -1.974 118.605 120.570 0.014 0.000 2.646 119 I HA 0.729 4.894 4.170 -0.007 0.000 0.299 119 I C 0.405 176.443 176.117 -0.131 0.000 1.036 119 I CA -1.891 59.276 61.300 -0.220 0.000 1.074 119 I CB 0.085 37.745 38.000 -0.568 0.000 1.258 119 I HN 1.163 nan 8.210 nan 0.000 0.430 120 C N 5.471 124.683 119.300 -0.146 0.000 2.463 120 C HA 0.758 5.214 4.460 -0.007 0.000 0.380 120 C C 0.417 175.358 174.990 -0.081 0.000 1.264 120 C CA -0.541 58.425 59.018 -0.086 0.000 2.161 120 C CB 0.242 27.939 27.740 -0.072 0.000 2.515 120 C HN 0.689 nan 8.230 nan 0.000 0.565 121 L N 5.143 126.340 121.223 -0.044 0.000 2.452 121 L HA 0.417 4.752 4.340 -0.007 0.000 0.267 121 L C -1.375 175.480 176.870 -0.025 0.000 1.188 121 L CA -1.176 53.649 54.840 -0.024 0.000 0.821 121 L CB 0.350 42.410 42.059 0.001 0.000 1.102 121 L HN 0.655 nan 8.230 nan 0.000 0.470 122 P HA 0.114 nan 4.420 nan 0.000 0.274 122 P C -0.662 176.635 177.300 -0.006 0.000 1.246 122 P CA -0.381 62.710 63.100 -0.016 0.000 0.795 122 P CB 0.838 32.532 31.700 -0.010 0.000 1.006 123 S N 1.420 117.119 115.700 -0.001 0.000 2.578 123 S HA 0.389 4.854 4.470 -0.007 0.000 0.283 123 S C 0.789 175.397 174.600 0.014 0.000 1.195 123 S CA -0.918 57.289 58.200 0.012 0.000 1.050 123 S CB 0.278 63.493 63.200 0.025 0.000 1.012 123 S HN 0.296 nan 8.310 nan 0.000 0.511 124 M N 2.309 121.917 119.600 0.014 0.000 2.209 124 M HA -0.062 4.413 4.480 -0.007 0.000 0.361 124 M C -0.298 176.052 176.300 0.084 0.000 1.211 124 M CA 1.037 56.302 55.300 -0.059 0.000 0.899 124 M CB -1.401 31.254 32.600 0.093 0.000 1.817 124 M HN 0.915 nan 8.290 nan 0.000 0.476 125 Y N -0.018 120.294 120.300 0.020 0.000 3.225 125 Y HA -0.263 4.280 4.550 -0.011 0.000 0.211 125 Y C 0.531 176.437 175.900 0.009 0.000 1.223 125 Y CA 0.382 58.491 58.100 0.015 0.000 1.284 125 Y CB -2.054 36.413 38.460 0.011 0.000 1.367 125 Y HN 0.717 nan 8.280 nan 0.000 0.566 126 N N 1.608 120.357 118.700 0.081 0.000 2.751 126 N HA 0.157 4.893 4.740 -0.007 0.000 0.238 126 N C -1.597 173.927 175.510 0.023 0.000 1.351 126 N CA -0.265 52.819 53.050 0.058 0.000 0.751 126 N CB 0.830 39.350 38.487 0.055 0.000 1.342 126 N HN 0.172 nan 8.380 nan 0.000 0.540 127 D N 1.443 121.856 120.400 0.021 0.000 2.342 127 D HA 0.476 5.112 4.640 -0.007 0.000 0.243 127 D C -1.906 174.396 176.300 0.003 0.000 1.019 127 D CA -0.928 53.077 54.000 0.008 0.000 0.864 127 D CB 1.971 42.779 40.800 0.014 0.000 1.315 127 D HN 0.275 nan 8.370 nan 0.000 0.468 128 P HA 0.004 nan 4.420 nan 0.000 0.268 128 P C -0.181 177.110 177.300 -0.015 0.000 1.208 128 P CA -0.170 62.916 63.100 -0.023 0.000 0.777 128 P CB 0.737 32.418 31.700 -0.032 0.000 0.875 129 Q N 1.598 121.365 119.800 -0.055 0.000 2.443 129 Q HA 0.253 4.588 4.340 -0.007 0.000 0.232 129 Q C 0.054 176.010 176.000 -0.074 0.000 1.026 129 Q CA -0.684 55.056 55.803 -0.104 0.000 0.924 129 Q CB -0.050 28.549 28.738 -0.232 0.000 1.256 129 Q HN 0.432 nan 8.270 nan 0.000 0.519 130 F N -1.148 118.805 119.950 0.006 0.000 2.496 130 F HA 0.484 5.006 4.527 -0.008 0.000 0.344 130 F C 1.240 177.038 175.800 -0.004 0.000 1.155 130 F CA 0.039 58.042 58.000 0.006 0.000 1.302 130 F CB 0.108 39.118 39.000 0.016 0.000 1.159 130 F HN 0.852 nan 8.300 nan 0.000 0.595 131 G N 1.085 110.045 108.800 0.267 0.000 2.176 131 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.253 131 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.253 131 G C 0.215 175.126 174.900 0.018 0.000 0.979 131 G CA 0.086 45.271 45.100 0.142 0.000 0.641 131 G HN 0.977 nan 8.290 nan 0.000 0.530 132 T N 1.866 116.417 114.554 -0.004 0.000 2.884 132 T HA 0.516 4.862 4.350 -0.007 0.000 0.298 132 T C 0.672 175.355 174.700 -0.028 0.000 0.998 132 T CA 0.512 62.592 62.100 -0.032 0.000 1.124 132 T CB 1.309 70.152 68.868 -0.042 0.000 0.931 132 T HN 0.283 nan 8.240 nan 0.000 0.531 133 S N 1.855 117.533 115.700 -0.037 0.000 2.545 133 S HA 0.483 4.949 4.470 -0.007 0.000 0.275 133 S C -0.038 174.532 174.600 -0.049 0.000 1.299 133 S CA -0.770 57.405 58.200 -0.041 0.000 1.048 133 S CB 0.173 63.350 63.200 -0.038 0.000 0.938 133 S HN 0.795 nan 8.310 nan 0.000 0.496 134 c N 1.517 120.081 118.600 -0.060 0.000 3.318 134 c HA 0.732 5.297 4.570 -0.007 0.000 0.329 134 c C -0.651 173.398 174.090 -0.068 0.000 1.449 134 c CA -1.034 55.251 56.329 -0.073 0.000 1.397 134 c CB 1.615 44.058 42.510 -0.111 0.000 1.810 134 c HN 0.982 nan 8.230 nan 0.000 0.449 135 E N 0.937 121.101 120.200 -0.060 0.000 2.293 135 E HA 0.789 5.134 4.350 -0.007 0.000 0.270 135 E C -1.339 175.237 176.600 -0.039 0.000 0.879 135 E CA -0.551 55.825 56.400 -0.039 0.000 0.756 135 E CB 1.610 31.312 29.700 0.003 0.000 1.208 135 E HN 0.731 nan 8.360 nan 0.000 0.428 136 I N -0.806 119.738 120.570 -0.043 0.000 2.603 136 I HA 0.678 4.844 4.170 -0.007 0.000 0.300 136 I C -0.860 175.215 176.117 -0.070 0.000 1.017 136 I CA -0.688 60.596 61.300 -0.027 0.000 1.098 136 I CB 2.340 40.345 38.000 0.008 0.000 1.279 136 I HN 0.442 nan 8.210 nan 0.000 0.437 137 T N 2.752 117.243 114.554 -0.105 0.000 2.900 137 T HA 0.883 5.229 4.350 -0.007 0.000 0.295 137 T C -0.144 174.265 174.700 -0.485 0.000 1.044 137 T CA -0.686 61.212 62.100 -0.336 0.000 0.995 137 T CB 1.874 70.456 68.868 -0.476 0.000 1.072 137 T HN 1.260 nan 8.240 nan 0.000 0.473 138 G N 0.225 108.618 108.800 -0.677 0.000 2.313 138 G HA2 0.431 4.387 3.960 -0.007 0.000 0.296 138 G HA3 0.431 4.387 3.960 -0.007 0.000 0.296 138 G C -1.519 173.049 174.900 -0.552 0.000 1.356 138 G CA -0.764 43.972 45.100 -0.606 0.000 0.833 138 G HN 0.472 nan 8.290 nan 0.000 0.552 139 F N 1.527 121.371 119.950 -0.177 0.000 2.708 139 F HA 0.455 4.978 4.527 -0.007 0.000 0.300 139 F C 1.569 177.078 175.800 -0.484 0.000 1.118 139 F CA -0.298 57.511 58.000 -0.317 0.000 1.307 139 F CB 0.742 39.404 39.000 -0.564 0.000 0.986 139 F HN 0.641 nan 8.300 nan 0.000 0.522 140 G N 0.372 109.009 108.800 -0.270 0.000 2.616 140 G HA2 0.200 4.156 3.960 -0.007 0.000 0.268 140 G HA3 0.200 4.156 3.960 -0.007 0.000 0.268 140 G C 0.057 174.787 174.900 -0.284 0.000 1.213 140 G CA -0.699 44.126 45.100 -0.459 0.000 0.926 140 G HN 0.113 nan 8.290 nan 0.000 0.523 141 K N -0.204 120.085 120.400 -0.185 0.000 2.559 141 K HA -0.024 4.292 4.320 -0.007 0.000 0.279 141 K C 1.049 177.644 176.600 -0.008 0.000 0.967 141 K CA 0.519 56.814 56.287 0.014 0.000 1.000 141 K CB 0.859 33.416 32.500 0.096 0.000 0.890 141 K HN 0.614 nan 8.250 nan 0.000 0.501 142 E N 1.144 121.353 120.200 0.014 0.000 2.216 142 E HA -0.031 4.315 4.350 -0.007 0.000 0.192 142 E C -0.290 176.311 176.600 0.001 0.000 0.973 142 E CA 0.557 56.946 56.400 -0.018 0.000 0.851 142 E CB 0.245 29.936 29.700 -0.015 0.000 0.804 142 E HN 0.467 nan 8.360 nan 0.000 0.477 143 N N -1.164 117.554 118.700 0.030 0.000 2.277 143 N HA 0.136 4.871 4.740 -0.007 0.000 0.286 143 N C -0.350 175.198 175.510 0.062 0.000 1.140 143 N CA -0.284 52.790 53.050 0.039 0.000 0.799 143 N CB 2.038 40.548 38.487 0.038 0.000 1.596 143 N HN -0.251 nan 8.380 nan 0.000 0.473 144 S N -0.816 114.921 115.700 0.062 0.000 2.481 144 S HA -0.103 4.363 4.470 -0.007 0.000 0.231 144 S C 1.475 176.128 174.600 0.088 0.000 0.996 144 S CA 1.205 59.451 58.200 0.077 0.000 0.942 144 S CB -0.341 62.898 63.200 0.064 0.000 0.768 144 S HN 0.818 nan 8.310 nan 0.000 0.520 145 T N -0.551 114.053 114.554 0.082 0.000 3.100 145 T HA 0.116 4.461 4.350 -0.007 0.000 0.253 145 T C 0.136 174.916 174.700 0.133 0.000 1.118 145 T CA -0.142 62.014 62.100 0.094 0.000 1.058 145 T CB -0.109 68.804 68.868 0.074 0.000 0.953 145 T HN 0.080 nan 8.240 nan 0.000 0.515 146 D N 1.301 121.777 120.400 0.127 0.000 2.411 146 D HA 0.314 4.950 4.640 -0.007 0.000 0.251 146 D C 0.577 177.014 176.300 0.229 0.000 1.201 146 D CA -0.486 53.594 54.000 0.133 0.000 0.996 146 D CB 0.464 41.298 40.800 0.056 0.000 1.101 146 D HN 0.484 nan 8.370 nan 0.000 0.504 147 Y N -2.367 117.972 120.300 0.065 0.000 2.437 147 Y HA 0.411 4.956 4.550 -0.008 0.000 0.266 147 Y C -0.134 175.764 175.900 -0.003 0.000 1.077 147 Y CA -0.533 57.590 58.100 0.039 0.000 1.235 147 Y CB 0.109 38.575 38.460 0.011 0.000 1.303 147 Y HN 0.024 nan 8.280 nan 0.000 0.536 148 L N 1.633 122.691 121.223 -0.275 0.000 2.334 148 L HA 0.406 4.742 4.340 -0.007 0.000 0.275 148 L C -0.631 176.274 176.870 0.058 0.000 1.036 148 L CA -1.022 53.691 54.840 -0.212 0.000 0.807 148 L CB 1.473 43.327 42.059 -0.341 0.000 1.231 148 L HN 0.115 nan 8.230 nan 0.000 0.438 149 Y N 1.840 122.111 120.300 -0.049 0.000 2.307 149 Y HA 0.230 4.776 4.550 -0.007 0.000 0.324 149 Y C -1.540 174.341 175.900 -0.032 0.000 1.238 149 Y CA -2.314 55.767 58.100 -0.031 0.000 1.280 149 Y CB 0.979 39.401 38.460 -0.064 0.000 1.248 149 Y HN 0.365 nan 8.280 nan 0.000 0.508 150 P HA -0.089 nan 4.420 nan 0.000 0.268 150 P C -0.108 177.269 177.300 0.128 0.000 1.208 150 P CA 0.175 63.384 63.100 0.182 0.000 0.777 150 P CB 1.185 33.039 31.700 0.255 0.000 0.875 151 E N 0.978 121.226 120.200 0.080 0.000 2.285 151 E HA -0.091 4.255 4.350 -0.007 0.000 0.194 151 E C 0.659 177.264 176.600 0.007 0.000 0.997 151 E CA 1.043 57.432 56.400 -0.019 0.000 0.845 151 E CB 0.172 29.839 29.700 -0.055 0.000 0.782 151 E HN 0.482 nan 8.360 nan 0.000 0.491 152 Q N -0.125 119.758 119.800 0.138 0.000 2.348 152 Q HA 0.352 4.688 4.340 -0.007 0.000 0.271 152 Q C -1.096 175.203 176.000 0.498 0.000 1.067 152 Q CA -1.118 54.814 55.803 0.214 0.000 0.839 152 Q CB 1.227 29.913 28.738 -0.087 0.000 1.354 152 Q HN 0.208 nan 8.270 nan 0.000 0.447 153 L N 2.486 123.990 121.223 0.467 0.000 2.483 153 L HA 0.193 4.529 4.340 -0.007 0.000 0.276 153 L C -0.968 175.926 176.870 0.041 0.000 1.213 153 L CA 1.186 56.077 54.840 0.085 0.000 0.843 153 L CB 0.368 42.325 42.059 -0.170 0.000 1.107 153 L HN 0.590 nan 8.230 nan 0.000 0.487 154 K N 4.188 124.473 120.400 -0.193 0.000 2.433 154 K HA 0.818 5.134 4.320 -0.007 0.000 0.252 154 K C -1.310 175.126 176.600 -0.274 0.000 1.015 154 K CA -0.908 55.250 56.287 -0.214 0.000 0.860 154 K CB 2.214 34.542 32.500 -0.287 0.000 1.359 154 K HN 0.635 nan 8.250 nan 0.000 0.452 155 M N -1.705 117.766 119.600 -0.216 0.000 2.562 155 M HA 0.472 4.948 4.480 -0.007 0.000 0.281 155 M C -1.088 175.132 176.300 -0.133 0.000 1.195 155 M CA -0.448 54.745 55.300 -0.179 0.000 0.888 155 M CB 1.796 34.296 32.600 -0.166 0.000 1.731 155 M HN 0.457 nan 8.290 nan 0.000 0.493 156 T N 0.464 114.957 114.554 -0.102 0.000 2.816 156 T HA 0.902 5.248 4.350 -0.007 0.000 0.299 156 T C -1.745 172.919 174.700 -0.060 0.000 1.230 156 T CA -0.546 61.507 62.100 -0.079 0.000 1.007 156 T CB 1.770 70.591 68.868 -0.078 0.000 1.289 156 T HN 0.828 nan 8.240 nan 0.000 0.508 157 V N 2.859 122.740 119.914 -0.054 0.000 2.581 157 V HA 0.819 4.934 4.120 -0.007 0.000 0.303 157 V C 0.168 176.229 176.094 -0.055 0.000 1.041 157 V CA -0.446 61.823 62.300 -0.050 0.000 0.907 157 V CB 1.329 33.126 31.823 -0.044 0.000 0.994 157 V HN 0.893 nan 8.190 nan 0.000 0.442 158 V N 1.422 121.301 119.914 -0.057 0.000 3.156 158 V HA 0.801 4.917 4.120 -0.007 0.000 0.311 158 V C -0.998 175.062 176.094 -0.057 0.000 1.208 158 V CA -1.041 61.223 62.300 -0.059 0.000 1.063 158 V CB 2.499 34.301 31.823 -0.034 0.000 1.098 158 V HN 0.691 nan 8.190 nan 0.000 0.452 159 K N 0.854 121.221 120.400 -0.054 0.000 2.328 159 K HA 0.666 4.981 4.320 -0.007 0.000 0.246 159 K C -1.218 175.386 176.600 0.006 0.000 0.955 159 K CA -0.639 55.631 56.287 -0.029 0.000 0.817 159 K CB 2.591 35.071 32.500 -0.033 0.000 1.208 159 K HN 0.669 nan 8.250 nan 0.000 0.432 160 L N 2.680 123.925 121.223 0.037 0.000 2.326 160 L HA 0.438 4.773 4.340 -0.007 0.000 0.278 160 L C 0.165 177.118 176.870 0.138 0.000 1.092 160 L CA -0.559 54.330 54.840 0.081 0.000 0.810 160 L CB 0.414 42.520 42.059 0.078 0.000 1.153 160 L HN 0.359 nan 8.230 nan 0.000 0.439 161 I N 2.247 122.896 120.570 0.133 0.000 2.378 161 I HA 0.166 4.331 4.170 -0.007 0.000 0.291 161 I C 0.614 176.782 176.117 0.084 0.000 0.992 161 I CA -0.420 60.943 61.300 0.105 0.000 1.154 161 I CB 1.955 40.035 38.000 0.134 0.000 1.315 161 I HN 0.703 nan 8.210 nan 0.000 0.448 162 S N 4.534 120.210 115.700 -0.040 0.000 2.560 162 S HA -0.102 4.364 4.470 -0.007 0.000 0.276 162 S C 1.268 175.891 174.600 0.039 0.000 1.350 162 S CA 0.091 58.264 58.200 -0.045 0.000 1.024 162 S CB 0.437 63.406 63.200 -0.384 0.000 0.864 162 S HN 0.799 nan 8.310 nan 0.000 0.536 163 H N 2.898 121.962 119.070 -0.009 0.000 2.353 163 H HA -0.149 4.403 4.556 -0.007 0.000 0.300 163 H C 2.412 177.728 175.328 -0.019 0.000 1.090 163 H CA 1.902 57.957 56.048 0.012 0.000 1.327 163 H CB 0.013 29.791 29.762 0.027 0.000 1.383 163 H HN 0.869 nan 8.280 nan 0.000 0.508 164 R N 0.743 121.160 120.500 -0.139 0.000 2.092 164 R HA -0.109 4.226 4.340 -0.007 0.000 0.231 164 R C 2.181 178.343 176.300 -0.231 0.000 1.119 164 R CA 1.727 57.686 56.100 -0.235 0.000 0.970 164 R CB -0.481 29.722 30.300 -0.161 0.000 0.864 164 R HN 0.404 nan 8.270 nan 0.000 0.440 165 E N 0.359 120.414 120.200 -0.243 0.000 2.150 165 E HA -0.194 4.151 4.350 -0.007 0.000 0.193 165 E C 1.390 177.739 176.600 -0.419 0.000 0.985 165 E CA 1.241 57.434 56.400 -0.345 0.000 0.814 165 E CB -0.042 29.449 29.700 -0.348 0.000 0.752 165 E HN 0.466 nan 8.360 nan 0.000 0.466 166 c N 0.560 119.066 118.600 -0.157 0.000 2.514 166 c HA 0.113 4.679 4.570 -0.007 0.000 0.271 166 c C 2.233 176.395 174.090 0.120 0.000 1.399 166 c CA 0.311 56.684 56.329 0.073 0.000 1.765 166 c CB -0.644 42.014 42.510 0.246 0.000 1.893 166 c HN 0.452 nan 8.230 nan 0.000 0.531 167 Q N 0.011 119.788 119.800 -0.038 0.000 2.360 167 Q HA 0.077 4.413 4.340 -0.007 0.000 0.202 167 Q C 0.407 176.393 176.000 -0.022 0.000 0.915 167 Q CA 0.178 55.968 55.803 -0.021 0.000 0.943 167 Q CB 0.198 28.826 28.738 -0.183 0.000 1.064 167 Q HN 0.671 nan 8.270 nan 0.000 0.511 168 Q N 0.722 120.474 119.800 -0.079 0.000 2.474 168 Q HA -0.001 4.334 4.340 -0.007 0.000 0.256 168 Q C -1.523 174.525 176.000 0.080 0.000 1.048 168 Q CA -1.058 54.715 55.803 -0.049 0.000 0.922 168 Q CB 0.076 28.717 28.738 -0.161 0.000 1.288 168 Q HN 0.096 nan 8.270 nan 0.000 0.484 169 P HA -0.195 nan 4.420 nan 0.000 0.215 169 P C 0.388 177.738 177.300 0.083 0.000 1.157 169 P CA 1.711 64.862 63.100 0.086 0.000 0.874 169 P CB 0.065 31.810 31.700 0.075 0.000 0.790 170 H N -2.761 116.365 119.070 0.092 0.000 2.562 170 H HA 0.048 4.599 4.556 -0.008 0.000 0.272 170 H C 0.936 176.264 175.328 -0.000 0.000 1.019 170 H CA 0.734 56.813 56.048 0.052 0.000 1.160 170 H CB -0.488 29.306 29.762 0.054 0.000 1.334 170 H HN 0.255 nan 8.280 nan 0.000 0.611 171 Y N -2.117 118.129 120.300 -0.090 0.000 2.845 171 Y HA 0.134 4.679 4.550 -0.008 0.000 0.144 171 Y C 0.531 176.206 175.900 -0.376 0.000 0.890 171 Y CA -0.169 57.765 58.100 -0.277 0.000 1.725 171 Y CB -0.018 38.355 38.460 -0.145 0.000 1.172 171 Y HN -0.086 nan 8.280 nan 0.000 0.385 172 Y N 0.379 120.844 120.300 0.274 0.000 2.675 172 Y HA 0.416 4.962 4.550 -0.007 0.000 0.248 172 Y C 1.150 177.148 175.900 0.164 0.000 1.161 172 Y CA -0.493 57.741 58.100 0.224 0.000 1.203 172 Y CB 0.343 38.993 38.460 0.317 0.000 1.262 172 Y HN 0.492 nan 8.280 nan 0.000 0.544 173 G N 0.740 109.677 108.800 0.228 0.000 2.596 173 G HA2 -0.367 3.588 3.960 -0.007 0.000 0.334 173 G HA3 -0.367 3.588 3.960 -0.007 0.000 0.334 173 G C 1.226 176.208 174.900 0.136 0.000 1.351 173 G CA 0.787 45.968 45.100 0.135 0.000 0.965 173 G HN 0.296 nan 8.290 nan 0.000 0.533 174 S N 0.925 116.682 115.700 0.095 0.000 2.720 174 S HA 0.108 4.574 4.470 -0.007 0.000 0.222 174 S C 1.736 176.407 174.600 0.118 0.000 0.958 174 S CA 1.314 59.570 58.200 0.092 0.000 0.943 174 S CB 0.009 63.241 63.200 0.053 0.000 0.779 174 S HN 0.582 nan 8.310 nan 0.000 0.526 175 E N 0.680 120.968 120.200 0.147 0.000 2.112 175 E HA 0.016 4.362 4.350 -0.007 0.000 0.190 175 E C 0.677 177.391 176.600 0.190 0.000 0.979 175 E CA 0.397 56.864 56.400 0.111 0.000 0.814 175 E CB 0.142 29.887 29.700 0.076 0.000 0.762 175 E HN 0.273 nan 8.360 nan 0.000 0.460 176 V N 2.675 122.779 119.914 0.317 0.000 2.432 176 V HA 0.124 4.240 4.120 -0.007 0.000 0.271 176 V C 0.078 176.379 176.094 0.344 0.000 1.046 176 V CA -0.113 62.409 62.300 0.370 0.000 0.945 176 V CB 0.947 33.007 31.823 0.396 0.000 0.992 176 V HN 0.242 nan 8.190 nan 0.000 0.471 177 T N 2.045 116.755 114.554 0.260 0.000 2.937 177 T HA 0.320 4.665 4.350 -0.007 0.000 0.283 177 T C 1.150 175.811 174.700 -0.065 0.000 1.012 177 T CA 0.156 62.359 62.100 0.172 0.000 0.997 177 T CB 1.287 70.228 68.868 0.121 0.000 1.136 177 T HN 0.874 nan 8.240 nan 0.000 0.551 178 T N -2.126 112.272 114.554 -0.260 0.000 3.163 178 T HA 0.100 4.445 4.350 -0.007 0.000 0.260 178 T C 0.851 175.391 174.700 -0.268 0.000 1.156 178 T CA 0.356 62.188 62.100 -0.448 0.000 1.072 178 T CB -0.522 68.124 68.868 -0.370 0.000 0.937 178 T HN 0.692 nan 8.240 nan 0.000 0.528 179 K N 0.654 120.957 120.400 -0.163 0.000 2.570 179 K HA 0.447 4.762 4.320 -0.007 0.000 0.210 179 K C -0.336 176.299 176.600 0.058 0.000 1.048 179 K CA -0.049 56.164 56.287 -0.123 0.000 1.167 179 K CB 0.169 32.588 32.500 -0.135 0.000 0.892 179 K HN 0.430 nan 8.250 nan 0.000 0.480 180 M N 0.907 120.526 119.600 0.031 0.000 2.470 180 M HA 0.412 4.888 4.480 -0.007 0.000 0.285 180 M C -1.329 175.006 176.300 0.058 0.000 1.213 180 M CA -0.669 54.682 55.300 0.085 0.000 0.901 180 M CB 2.403 35.076 32.600 0.122 0.000 1.718 180 M HN -0.112 nan 8.290 nan 0.000 0.469 181 L N 1.132 122.413 121.223 0.096 0.000 2.346 181 L HA 0.657 4.993 4.340 -0.007 0.000 0.276 181 L C -1.110 175.854 176.870 0.158 0.000 1.006 181 L CA -0.801 54.111 54.840 0.119 0.000 0.817 181 L CB 2.130 44.260 42.059 0.118 0.000 1.272 181 L HN 0.772 nan 8.230 nan 0.000 0.421 182 c N 2.473 121.167 118.600 0.157 0.000 2.370 182 c HA 0.925 5.491 4.570 -0.007 0.000 0.354 182 c C 0.363 174.576 174.090 0.205 0.000 1.218 182 c CA -0.461 55.973 56.329 0.174 0.000 2.154 182 c CB 0.897 43.536 42.510 0.215 0.000 2.391 182 c HN 0.890 nan 8.230 nan 0.000 0.540 183 A N 1.529 124.493 122.820 0.239 0.000 2.540 183 A HA 0.942 5.258 4.320 -0.007 0.000 0.297 183 A C -0.901 176.774 177.584 0.152 0.000 1.056 183 A CA 0.223 52.369 52.037 0.182 0.000 0.700 183 A CB 1.055 20.143 19.000 0.148 0.000 1.280 183 A HN 1.995 nan 8.150 nan 0.000 0.398 184 A N 1.076 123.912 122.820 0.025 0.000 2.566 184 A HA 0.674 4.990 4.320 -0.007 0.000 0.290 184 A C -1.684 175.755 177.584 -0.242 0.000 1.071 184 A CA -0.301 51.691 52.037 -0.076 0.000 0.658 184 A CB 0.769 19.726 19.000 -0.071 0.000 1.285 184 A HN 1.134 nan 8.150 nan 0.000 0.427 185 D N 0.466 120.680 120.400 -0.310 0.000 2.348 185 D HA 0.443 5.079 4.640 -0.007 0.000 0.253 185 D C -1.683 174.200 176.300 -0.696 0.000 1.161 185 D CA -1.565 52.222 54.000 -0.355 0.000 0.876 185 D CB 1.259 41.923 40.800 -0.227 0.000 1.160 185 D HN 0.074 nan 8.370 nan 0.000 0.459 186 P HA -0.107 nan 4.420 nan 0.000 0.221 186 P C 0.609 177.566 177.300 -0.572 0.000 1.145 186 P CA 0.946 63.729 63.100 -0.527 0.000 0.795 186 P CB 0.285 31.847 31.700 -0.230 0.000 0.775 187 Q N -3.122 116.422 119.800 -0.427 0.000 2.247 187 Q HA 0.075 4.411 4.340 -0.007 0.000 0.211 187 Q C -0.056 175.929 176.000 -0.027 0.000 0.861 187 Q CA -0.045 55.662 55.803 -0.160 0.000 0.949 187 Q CB -0.174 28.534 28.738 -0.050 0.000 1.115 187 Q HN 0.339 nan 8.270 nan 0.000 0.507 188 W N 0.962 122.257 121.300 -0.009 0.000 5.950 188 W HA -0.267 4.388 4.660 -0.008 0.000 0.383 188 W C 0.867 177.377 176.519 -0.015 0.000 1.418 188 W CA 0.321 57.656 57.345 -0.016 0.000 0.994 188 W CB -1.652 27.790 29.460 -0.030 0.000 2.552 188 W HN 0.041 nan 8.180 nan 0.000 1.551 189 K N -1.062 119.385 120.400 0.079 0.000 2.354 189 K HA 0.193 4.508 4.320 -0.007 0.000 0.194 189 K C 0.957 177.572 176.600 0.026 0.000 1.045 189 K CA 0.918 57.238 56.287 0.055 0.000 1.026 189 K CB 0.828 33.342 32.500 0.023 0.000 0.866 189 K HN 0.164 nan 8.250 nan 0.000 0.530 190 T N 0.327 114.885 114.554 0.008 0.000 2.906 190 T HA 0.479 4.825 4.350 -0.007 0.000 0.295 190 T C -2.087 172.618 174.700 0.008 0.000 1.061 190 T CA -0.521 61.574 62.100 -0.008 0.000 1.000 190 T CB 1.729 70.574 68.868 -0.039 0.000 1.103 190 T HN 0.127 nan 8.240 nan 0.000 0.486 191 D N 0.573 120.980 120.400 0.012 0.000 2.783 191 D HA 0.339 4.975 4.640 -0.007 0.000 0.253 191 D C -0.380 175.938 176.300 0.030 0.000 1.206 191 D CA -0.204 53.819 54.000 0.039 0.000 0.740 191 D CB 0.980 41.825 40.800 0.075 0.000 1.313 191 D HN 0.624 nan 8.370 nan 0.000 0.427 192 S N 0.262 115.995 115.700 0.055 0.000 2.626 192 S HA 0.682 5.148 4.470 -0.007 0.000 0.257 192 S C 0.190 174.806 174.600 0.028 0.000 1.288 192 S CA -0.339 57.887 58.200 0.043 0.000 0.980 192 S CB 1.173 64.434 63.200 0.102 0.000 0.975 192 S HN 0.935 nan 8.310 nan 0.000 0.577 193 c N -0.705 117.906 118.600 0.018 0.000 3.249 193 c HA 0.423 4.989 4.570 -0.007 0.000 0.350 193 c C -0.952 173.155 174.090 0.028 0.000 1.431 193 c CA -0.585 55.760 56.329 0.027 0.000 1.209 193 c CB 0.766 43.289 42.510 0.022 0.000 1.546 193 c HN 1.130 nan 8.230 nan 0.000 0.450 194 Q N 0.896 120.733 119.800 0.063 0.000 2.304 194 Q HA 0.365 4.700 4.340 -0.007 0.000 0.315 194 Q C 1.102 177.101 176.000 -0.001 0.000 1.075 194 Q CA 2.163 58.023 55.803 0.096 0.000 0.988 194 Q CB 0.090 28.923 28.738 0.157 0.000 1.146 194 Q HN 1.821 nan 8.270 nan 0.000 0.383 195 G N 3.714 112.514 108.800 0.001 0.000 2.436 195 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.204 195 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.204 195 G C 0.398 175.291 174.900 -0.010 0.000 1.026 195 G CA 0.172 45.129 45.100 -0.239 0.000 0.658 195 G HN 0.722 nan 8.290 nan 0.000 0.499 196 D N 1.617 122.019 120.400 0.003 0.000 2.349 196 D HA 0.213 4.849 4.640 -0.007 0.000 0.215 196 D C 1.216 177.595 176.300 0.131 0.000 1.016 196 D CA 0.731 54.781 54.000 0.083 0.000 0.870 196 D CB 0.181 41.004 40.800 0.039 0.000 0.917 196 D HN 0.375 nan 8.370 nan 0.000 0.524 197 S N -0.104 115.663 115.700 0.112 0.000 2.599 197 S HA 0.198 4.664 4.470 -0.007 0.000 0.303 197 S C 1.559 176.201 174.600 0.070 0.000 1.267 197 S CA 0.826 59.096 58.200 0.117 0.000 1.055 197 S CB 0.564 63.840 63.200 0.127 0.000 0.790 197 S HN 0.487 nan 8.310 nan 0.000 0.500 198 G N 2.036 110.895 108.800 0.098 0.000 2.153 198 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.252 198 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.252 198 G C 0.359 175.353 174.900 0.157 0.000 0.994 198 G CA -0.041 45.111 45.100 0.086 0.000 0.698 198 G HN 1.152 nan 8.290 nan 0.000 0.521 199 G N 0.189 109.118 108.800 0.215 0.000 2.539 199 G HA2 0.627 4.583 3.960 -0.007 0.000 0.258 199 G HA3 0.627 4.583 3.960 -0.007 0.000 0.258 199 G C -1.700 173.351 174.900 0.252 0.000 1.202 199 G CA -0.590 44.681 45.100 0.285 0.000 0.851 199 G HN 0.265 nan 8.290 nan 0.000 0.556 200 P HA 0.109 nan 4.420 nan 0.000 0.276 200 P C -0.752 176.615 177.300 0.111 0.000 1.243 200 P CA -0.339 62.898 63.100 0.227 0.000 0.768 200 P CB 1.593 33.544 31.700 0.419 0.000 0.856 201 L N 6.238 127.454 121.223 -0.012 0.000 2.321 201 L HA 0.259 4.594 4.340 -0.007 0.000 0.272 201 L C -0.726 176.064 176.870 -0.134 0.000 1.050 201 L CA -0.611 54.135 54.840 -0.157 0.000 0.893 201 L CB 0.724 42.537 42.059 -0.410 0.000 1.272 201 L HN 0.046 nan 8.230 nan 0.000 0.435 202 V N 4.043 123.900 119.914 -0.095 0.000 2.432 202 V HA 0.355 4.471 4.120 -0.007 0.000 0.275 202 V C -0.090 175.936 176.094 -0.114 0.000 1.043 202 V CA -0.307 61.909 62.300 -0.141 0.000 0.925 202 V CB 1.086 32.816 31.823 -0.155 0.000 0.985 202 V HN 0.820 nan 8.190 nan 0.000 0.466 203 c N 3.491 122.018 118.600 -0.121 0.000 2.396 203 c HA 0.436 5.002 4.570 -0.007 0.000 0.321 203 c C 0.716 174.755 174.090 -0.086 0.000 1.233 203 c CA -0.700 55.574 56.329 -0.092 0.000 1.440 203 c CB 1.371 43.830 42.510 -0.085 0.000 2.110 203 c HN 0.841 nan 8.230 nan 0.000 0.473 204 S N 2.875 118.536 115.700 -0.066 0.000 2.498 204 S HA 0.373 4.838 4.470 -0.007 0.000 0.314 204 S C -0.525 174.044 174.600 -0.051 0.000 1.141 204 S CA -0.339 57.827 58.200 -0.057 0.000 1.087 204 S CB -0.495 62.681 63.200 -0.039 0.000 1.178 204 S HN 0.574 nan 8.310 nan 0.000 0.533 205 L N 5.758 126.950 121.223 -0.053 0.000 2.265 205 L HA 0.435 4.770 4.340 -0.007 0.000 0.289 205 L C 0.635 177.484 176.870 -0.035 0.000 1.033 205 L CA 0.660 55.474 54.840 -0.042 0.000 0.814 205 L CB 0.607 42.642 42.059 -0.040 0.000 1.203 205 L HN 0.864 nan 8.230 nan 0.000 0.423 206 Q N 4.138 123.920 119.800 -0.030 0.000 2.461 206 Q HA -0.263 4.073 4.340 -0.007 0.000 0.264 206 Q C 0.982 176.968 176.000 -0.022 0.000 1.085 206 Q CA 0.877 56.665 55.803 -0.024 0.000 1.006 206 Q CB -1.727 26.999 28.738 -0.020 0.000 1.437 206 Q HN 1.302 nan 8.270 nan 0.000 0.514 207 G N -0.374 108.411 108.800 -0.025 0.000 2.339 207 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.209 207 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.209 207 G C -0.012 174.873 174.900 -0.025 0.000 1.015 207 G CA -0.057 45.030 45.100 -0.021 0.000 0.635 207 G HN 0.259 nan 8.290 nan 0.000 0.499 208 R N 1.764 122.243 120.500 -0.034 0.000 2.294 208 R HA 0.698 5.034 4.340 -0.007 0.000 0.319 208 R C 0.738 176.994 176.300 -0.073 0.000 0.984 208 R CA -0.986 55.086 56.100 -0.046 0.000 0.861 208 R CB 0.151 30.425 30.300 -0.043 0.000 1.104 208 R HN 0.120 nan 8.270 nan 0.000 0.451 209 M N 3.888 123.432 119.600 -0.093 0.000 2.390 209 M HA 0.061 4.536 4.480 -0.007 0.000 0.353 209 M C -0.428 175.751 176.300 -0.203 0.000 1.623 209 M CA 1.041 56.247 55.300 -0.156 0.000 1.065 209 M CB -0.019 32.458 32.600 -0.204 0.000 2.025 209 M HN 0.605 nan 8.290 nan 0.000 0.461 210 T N 4.033 118.475 114.554 -0.187 0.000 2.863 210 T HA 0.450 4.795 4.350 -0.007 0.000 0.285 210 T C -0.485 174.099 174.700 -0.194 0.000 1.009 210 T CA -0.705 61.291 62.100 -0.174 0.000 0.989 210 T CB 1.993 70.799 68.868 -0.104 0.000 1.004 210 T HN 0.529 nan 8.240 nan 0.000 0.455 211 L N 3.573 124.685 121.223 -0.184 0.000 2.401 211 L HA 0.320 4.656 4.340 -0.007 0.000 0.283 211 L C 1.196 178.020 176.870 -0.077 0.000 1.151 211 L CA 0.670 55.421 54.840 -0.148 0.000 0.942 211 L CB -0.404 41.583 42.059 -0.120 0.000 1.283 211 L HN 0.741 nan 8.230 nan 0.000 0.442 212 T N 2.309 116.814 114.554 -0.082 0.000 3.035 212 T HA 0.345 4.691 4.350 -0.007 0.000 0.259 212 T C 0.660 175.349 174.700 -0.019 0.000 1.078 212 T CA 0.652 62.722 62.100 -0.049 0.000 1.132 212 T CB 0.127 68.954 68.868 -0.069 0.000 0.900 212 T HN 0.678 nan 8.240 nan 0.000 0.480 213 G N 0.110 108.886 108.800 -0.039 0.000 2.692 213 G HA2 0.652 4.608 3.960 -0.007 0.000 0.291 213 G HA3 0.652 4.608 3.960 -0.007 0.000 0.291 213 G C -1.726 173.225 174.900 0.085 0.000 1.423 213 G CA -0.859 44.261 45.100 0.033 0.000 0.843 213 G HN 0.240 nan 8.290 nan 0.000 0.486 214 I N 0.679 121.364 120.570 0.191 0.000 2.441 214 I HA 0.302 4.467 4.170 -0.007 0.000 0.295 214 I C 0.191 176.528 176.117 0.367 0.000 0.994 214 I CA -1.161 60.268 61.300 0.214 0.000 1.144 214 I CB 2.210 40.286 38.000 0.128 0.000 1.314 214 I HN 0.112 nan 8.210 nan 0.000 0.445 215 V N 4.989 125.132 119.914 0.381 0.000 2.493 215 V HA -0.034 4.082 4.120 -0.007 0.000 0.292 215 V C 0.850 177.011 176.094 0.111 0.000 1.016 215 V CA 0.730 63.190 62.300 0.266 0.000 1.097 215 V CB 0.745 32.716 31.823 0.246 0.000 0.947 215 V HN 0.981 nan 8.190 nan 0.000 0.479 216 S N 5.183 120.844 115.700 -0.064 0.000 3.142 216 S HA 0.341 4.806 4.470 -0.007 0.000 0.223 216 S C -0.073 174.611 174.600 0.140 0.000 0.939 216 S CA -0.018 58.242 58.200 0.099 0.000 0.826 216 S CB 0.543 63.839 63.200 0.159 0.000 0.823 216 S HN 0.867 nan 8.310 nan 0.000 0.612 217 W N -0.111 121.084 121.300 -0.175 0.000 3.005 217 W HA 0.643 5.298 4.660 -0.008 0.000 0.343 217 W C -0.684 175.714 176.519 -0.202 0.000 1.243 217 W CA -0.657 56.596 57.345 -0.153 0.000 1.186 217 W CB 0.393 29.773 29.460 -0.132 0.000 1.453 217 W HN 0.571 nan 8.180 nan 0.000 0.575 218 G N 1.295 110.173 108.800 0.130 0.000 2.556 218 G HA2 0.423 4.379 3.960 -0.007 0.000 0.294 218 G HA3 0.423 4.379 3.960 -0.007 0.000 0.294 218 G C -2.212 172.839 174.900 0.252 0.000 1.516 218 G CA -1.322 43.816 45.100 0.064 0.000 0.824 218 G HN 0.608 nan 8.290 nan 0.000 0.535 219 R N 0.905 121.606 120.500 0.335 0.000 2.248 219 R HA 0.582 4.917 4.340 -0.007 0.000 0.328 219 R C 1.216 177.587 176.300 0.117 0.000 1.067 219 R CA 1.516 57.751 56.100 0.225 0.000 0.924 219 R CB 0.011 30.446 30.300 0.224 0.000 1.013 219 R HN 2.300 nan 8.270 nan 0.000 0.454 220 G N 2.653 111.509 108.800 0.093 0.000 2.547 220 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.271 220 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.271 220 G C -0.926 174.016 174.900 0.070 0.000 1.209 220 G CA 0.025 45.164 45.100 0.065 0.000 0.959 220 G HN 0.849 nan 8.290 nan 0.000 0.563 221 c N -0.417 118.219 118.600 0.060 0.000 2.705 221 c HA 0.808 5.374 4.570 -0.007 0.000 0.369 221 c C 0.927 175.060 174.090 0.072 0.000 1.069 221 c CA 0.872 57.240 56.329 0.065 0.000 1.260 221 c CB 0.354 42.898 42.510 0.057 0.000 1.764 221 c HN 2.699 nan 8.230 nan 0.000 0.469 222 A N 3.007 125.891 122.820 0.106 0.000 2.945 222 A HA -0.179 4.136 4.320 -0.007 0.000 0.251 222 A C -0.091 177.596 177.584 0.172 0.000 1.355 222 A CA 0.809 52.939 52.037 0.155 0.000 0.905 222 A CB -2.069 16.994 19.000 0.106 0.000 1.104 222 A HN 0.832 nan 8.150 nan 0.000 0.733 223 L N -0.054 121.222 121.223 0.088 0.000 2.350 223 L HA 0.321 4.656 4.340 -0.007 0.000 0.275 223 L C 1.004 177.668 176.870 -0.343 0.000 1.099 223 L CA -0.533 54.263 54.840 -0.073 0.000 0.808 223 L CB 1.090 43.087 42.059 -0.103 0.000 1.149 223 L HN 0.426 nan 8.230 nan 0.000 0.442 224 K N 3.201 123.189 120.400 -0.687 0.000 2.511 224 K HA -0.101 4.214 4.320 -0.007 0.000 0.280 224 K C -0.205 175.475 176.600 -1.534 0.000 1.008 224 K CA 0.240 55.556 56.287 -1.618 0.000 1.050 224 K CB 0.192 32.109 32.500 -0.972 0.000 0.889 224 K HN 0.666 nan 8.250 nan 0.000 0.484 225 D N 2.503 121.468 120.400 -2.391 0.000 2.945 225 D HA -0.147 4.488 4.640 -0.007 0.000 0.225 225 D C -0.809 174.787 176.300 -1.173 0.000 1.158 225 D CA 0.953 54.018 54.000 -1.559 0.000 0.805 225 D CB -0.364 39.776 40.800 -1.100 0.000 1.098 225 D HN 0.527 nan 8.370 nan 0.000 0.426 226 K N -0.191 119.782 120.400 -0.712 0.000 2.877 226 K HA 0.343 4.658 4.320 -0.007 0.000 0.176 226 K C -2.535 174.116 176.600 0.084 0.000 1.075 226 K CA -1.492 54.581 56.287 -0.357 0.000 0.939 226 K CB 1.355 33.721 32.500 -0.223 0.000 1.237 226 K HN 0.079 nan 8.250 nan 0.000 0.607 227 P HA -0.055 nan 4.420 nan 0.000 0.270 227 P C 0.421 177.825 177.300 0.172 0.000 1.221 227 P CA 0.103 63.376 63.100 0.288 0.000 0.788 227 P CB 0.623 32.514 31.700 0.320 0.000 0.904 228 G N 0.677 109.515 108.800 0.062 0.000 2.339 228 G HA2 0.439 4.394 3.960 -0.007 0.000 0.287 228 G HA3 0.439 4.394 3.960 -0.007 0.000 0.287 228 G C -0.509 174.092 174.900 -0.499 0.000 1.163 228 G CA -0.301 44.668 45.100 -0.217 0.000 0.872 228 G HN 0.312 nan 8.290 nan 0.000 0.464 229 V N 2.263 121.632 119.914 -0.909 0.000 2.743 229 V HA 0.539 4.655 4.120 -0.007 0.000 0.301 229 V C -0.491 174.996 176.094 -1.013 0.000 1.057 229 V CA -0.264 61.457 62.300 -0.964 0.000 1.006 229 V CB 0.840 31.581 31.823 -1.804 0.000 1.024 229 V HN 0.668 nan 8.190 nan 0.000 0.473 230 Y N -0.330 119.848 120.300 -0.203 0.000 2.615 230 Y HA 0.439 4.985 4.550 -0.008 0.000 0.341 230 Y C 0.350 176.252 175.900 0.003 0.000 1.089 230 Y CA -0.935 57.126 58.100 -0.066 0.000 1.049 230 Y CB 1.817 40.259 38.460 -0.031 0.000 1.296 230 Y HN 0.460 nan 8.280 nan 0.000 0.470 231 T N 1.968 116.645 114.554 0.206 0.000 2.794 231 T HA 0.217 4.562 4.350 -0.007 0.000 0.296 231 T C 0.043 174.862 174.700 0.198 0.000 0.949 231 T CA -0.595 61.609 62.100 0.173 0.000 1.101 231 T CB 0.184 69.090 68.868 0.063 0.000 0.905 231 T HN 0.405 nan 8.240 nan 0.000 0.516 232 R N 4.026 124.667 120.500 0.234 0.000 2.441 232 R HA 0.191 4.527 4.340 -0.007 0.000 0.300 232 R C 1.105 177.569 176.300 0.274 0.000 1.284 232 R CA -0.228 55.985 56.100 0.189 0.000 1.069 232 R CB -0.480 29.884 30.300 0.107 0.000 1.087 232 R HN 0.534 nan 8.270 nan 0.000 0.519 233 V N 2.551 122.591 119.914 0.209 0.000 2.317 233 V HA -0.374 3.742 4.120 -0.007 0.000 0.251 233 V C 2.342 178.547 176.094 0.185 0.000 1.065 233 V CA 2.344 64.774 62.300 0.217 0.000 1.049 233 V CB -0.715 31.177 31.823 0.114 0.000 0.651 233 V HN 0.918 nan 8.190 nan 0.000 0.450 234 S N 0.048 115.805 115.700 0.095 0.000 2.407 234 S HA -0.384 4.081 4.470 -0.007 0.000 0.235 234 S C 1.935 176.529 174.600 -0.010 0.000 1.036 234 S CA 2.204 60.416 58.200 0.020 0.000 1.013 234 S CB -0.794 62.391 63.200 -0.025 0.000 0.820 234 S HN 0.797 nan 8.310 nan 0.000 0.476 235 H N 1.090 120.096 119.070 -0.107 0.000 2.357 235 H HA 0.131 4.684 4.556 -0.006 0.000 0.301 235 H C 0.849 175.982 175.328 -0.324 0.000 1.082 235 H CA 1.355 57.231 56.048 -0.286 0.000 1.342 235 H CB -0.543 28.961 29.762 -0.430 0.000 1.389 235 H HN 0.535 nan 8.280 nan 0.000 0.511 236 F N 0.340 120.237 119.950 -0.089 0.000 2.676 236 F HA 0.129 4.651 4.527 -0.008 0.000 0.300 236 F C 1.527 177.391 175.800 0.107 0.000 1.160 236 F CA -0.104 57.872 58.000 -0.041 0.000 1.401 236 F CB -0.187 38.810 39.000 -0.005 0.000 1.037 236 F HN 0.122 nan 8.300 nan 0.000 0.522 237 L N 0.398 121.685 121.223 0.107 0.000 2.017 237 L HA -0.137 4.199 4.340 -0.007 0.000 0.208 237 L C -0.213 176.707 176.870 0.083 0.000 1.073 237 L CA 1.396 56.289 54.840 0.088 0.000 0.745 237 L CB -1.762 40.303 42.059 0.011 0.000 0.894 237 L HN 0.099 nan 8.230 nan 0.000 0.432 238 P HA -0.204 nan 4.420 nan 0.000 0.217 238 P C 1.173 178.535 177.300 0.103 0.000 1.150 238 P CA 1.149 64.274 63.100 0.042 0.000 0.832 238 P CB -0.080 31.629 31.700 0.015 0.000 0.787 239 W N 0.494 121.823 121.300 0.048 0.000 2.355 239 W HA -0.158 4.499 4.660 -0.005 0.000 0.309 239 W C 1.968 178.599 176.519 0.187 0.000 1.206 239 W CA 1.454 58.912 57.345 0.188 0.000 1.284 239 W CB -0.862 28.817 29.460 0.366 0.000 1.145 239 W HN -0.210 nan 8.180 nan 0.000 0.502 240 I N 0.313 121.031 120.570 0.247 0.000 2.179 240 I HA -0.339 3.826 4.170 -0.007 0.000 0.242 240 I C 2.732 178.711 176.117 -0.230 0.000 1.088 240 I CA 1.898 63.170 61.300 -0.046 0.000 1.357 240 I CB -0.804 37.265 38.000 0.115 0.000 1.051 240 I HN 0.019 nan 8.210 nan 0.000 0.409 241 R N 1.331 121.749 120.500 -0.137 0.000 2.082 241 R HA -0.218 4.117 4.340 -0.007 0.000 0.234 241 R C 2.518 178.670 176.300 -0.247 0.000 1.136 241 R CA 2.513 58.508 56.100 -0.176 0.000 0.935 241 R CB -0.341 29.899 30.300 -0.101 0.000 0.842 241 R HN 0.450 nan 8.270 nan 0.000 0.430 242 S N -0.457 115.083 115.700 -0.267 0.000 2.447 242 S HA -0.112 4.353 4.470 -0.007 0.000 0.233 242 S C 1.230 175.536 174.600 -0.489 0.000 1.006 242 S CA 0.757 58.747 58.200 -0.349 0.000 0.957 242 S CB -0.262 62.720 63.200 -0.363 0.000 0.773 242 S HN 0.464 nan 8.310 nan 0.000 0.507 243 H N 2.354 121.146 119.070 -0.464 0.000 2.567 243 H HA 0.334 4.888 4.556 -0.004 0.000 0.294 243 H C 0.619 175.594 175.328 -0.588 0.000 1.050 243 H CA 0.837 56.574 56.048 -0.518 0.000 1.168 243 H CB -0.303 28.967 29.762 -0.820 0.000 1.422 243 H HN 0.703 nan 8.280 nan 0.000 0.562 244 T N 0.000 114.265 114.554 -0.482 0.000 3.816 244 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 244 T CA 0.000 61.694 62.100 -0.678 0.000 1.349 244 T CB 0.000 68.272 68.868 -0.993 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658