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 3ev0_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA XSSNYcNQMM 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 0.000 176.612 176.600 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 1.924 122.137 120.200 0.023 0.000 2.465 2 E HA 0.001 4.352 4.350 0.001 0.000 0.260 2 E C -0.306 176.315 176.600 0.035 0.000 0.980 2 E CA 0.106 56.523 56.400 0.028 0.000 0.927 2 E CB 0.602 30.319 29.700 0.028 0.000 0.934 2 E HN 0.517 nan 8.360 nan 0.000 0.459 3 T N 1.631 116.209 114.554 0.039 0.000 2.900 3 T HA 0.245 4.595 4.350 0.001 0.000 0.307 3 T C 1.232 175.968 174.700 0.061 0.000 1.065 3 T CA -0.177 61.949 62.100 0.044 0.000 1.105 3 T CB 1.560 70.452 68.868 0.041 0.000 0.979 3 T HN 0.525 nan 8.240 nan 0.000 0.544 4 A N 2.245 125.103 122.820 0.062 0.000 1.940 4 A HA 0.123 4.443 4.320 0.001 0.000 0.219 4 A C 2.653 180.310 177.584 0.121 0.000 1.176 4 A CA 1.862 53.952 52.037 0.088 0.000 0.631 4 A CB -1.480 17.561 19.000 0.068 0.000 0.814 4 A HN 1.278 nan 8.150 nan 0.000 0.446 5 A N -0.299 122.573 122.820 0.085 0.000 1.898 5 A HA 0.206 4.526 4.320 0.001 0.000 0.216 5 A C 2.482 180.158 177.584 0.153 0.000 1.181 5 A CA 1.934 54.029 52.037 0.096 0.000 0.620 5 A CB -0.915 18.109 19.000 0.041 0.000 0.819 5 A HN 1.034 nan 8.150 nan 0.000 0.442 6 A N -0.281 122.604 122.820 0.109 0.000 1.930 6 A HA -0.129 4.191 4.320 0.001 0.000 0.217 6 A C 2.123 179.769 177.584 0.103 0.000 1.175 6 A CA 1.877 53.972 52.037 0.097 0.000 0.627 6 A CB -0.409 18.628 19.000 0.063 0.000 0.815 6 A HN 0.536 nan 8.150 nan 0.000 0.443 7 K N -1.454 119.012 120.400 0.110 0.000 2.097 7 K HA -0.143 4.178 4.320 0.001 0.000 0.205 7 K C 1.776 178.444 176.600 0.112 0.000 1.050 7 K CA 1.523 57.863 56.287 0.088 0.000 0.938 7 K CB -0.313 32.242 32.500 0.091 0.000 0.718 7 K HN 0.423 nan 8.250 nan 0.000 0.442 8 F N 2.193 122.190 119.950 0.078 0.000 2.134 8 F HA -0.165 4.363 4.527 0.001 0.000 0.299 8 F C 1.820 177.687 175.800 0.111 0.000 1.097 8 F CA 1.684 59.777 58.000 0.154 0.000 1.264 8 F CB 0.029 39.116 39.000 0.144 0.000 1.001 8 F HN 0.117 nan 8.300 nan 0.000 0.479 9 E N -0.037 120.296 120.200 0.221 0.000 2.077 9 E HA -0.265 4.085 4.350 0.001 0.000 0.193 9 E C 2.333 178.927 176.600 -0.010 0.000 0.989 9 E CA 1.241 57.709 56.400 0.112 0.000 0.800 9 E CB -0.314 29.476 29.700 0.150 0.000 0.746 9 E HN 0.404 nan 8.360 nan 0.000 0.452 10 R N 1.014 121.504 120.500 -0.017 0.000 2.073 10 R HA -0.168 4.172 4.340 0.001 0.000 0.234 10 R C 2.139 178.370 176.300 -0.116 0.000 1.134 10 R CA 1.614 57.690 56.100 -0.039 0.000 0.952 10 R CB 0.051 30.335 30.300 -0.028 0.000 0.850 10 R HN 0.191 nan 8.270 nan 0.000 0.433 11 Q N -1.509 118.105 119.800 -0.310 0.000 2.311 11 Q HA -0.068 4.273 4.340 0.001 0.000 0.203 11 Q C 0.816 176.131 176.000 -1.142 0.000 0.954 11 Q CA 0.793 56.189 55.803 -0.678 0.000 0.885 11 Q CB 0.467 28.671 28.738 -0.890 0.000 0.963 11 Q HN 0.601 nan 8.270 nan 0.000 0.471 12 H N -2.063 116.678 119.070 -0.550 0.000 3.535 12 H HA 0.257 4.813 4.556 0.001 0.000 0.260 12 H C 0.036 175.167 175.328 -0.328 0.000 1.173 12 H CA -0.030 55.591 56.048 -0.712 0.000 1.168 12 H CB 0.962 30.047 29.762 -1.128 0.000 1.568 12 H HN 0.080 nan 8.280 nan 0.000 0.602 13 M N 1.447 121.018 119.600 -0.047 0.000 2.180 13 M HA 0.228 4.709 4.480 0.001 0.000 0.350 13 M C -0.644 175.742 176.300 0.143 0.000 1.125 13 M CA -0.186 55.156 55.300 0.070 0.000 1.031 13 M CB 1.624 34.277 32.600 0.089 0.000 1.623 13 M HN -0.001 nan 8.290 nan 0.000 0.451 14 D N 0.898 121.391 120.400 0.154 0.000 2.714 14 D HA 0.298 4.938 4.640 0.001 0.000 0.264 14 D C 0.278 176.711 176.300 0.223 0.000 1.231 14 D CA 0.028 54.130 54.000 0.169 0.000 0.802 14 D CB 0.800 41.711 40.800 0.185 0.000 1.319 14 D HN 0.418 nan 8.370 nan 0.000 0.528 15 S N -0.404 115.382 115.700 0.142 0.000 2.423 15 S HA -0.176 4.295 4.470 0.001 0.000 0.231 15 S C 2.160 176.817 174.600 0.095 0.000 1.014 15 S CA 1.112 59.387 58.200 0.125 0.000 0.965 15 S CB -0.132 63.121 63.200 0.088 0.000 0.785 15 S HN 0.639 nan 8.310 nan 0.000 0.495 16 S N 2.312 118.055 115.700 0.071 0.000 2.401 16 S HA -0.223 4.247 4.470 0.001 0.000 0.236 16 S C 1.398 175.996 174.600 -0.003 0.000 1.058 16 S CA 1.674 59.891 58.200 0.030 0.000 1.151 16 S CB -1.824 61.388 63.200 0.020 0.000 1.049 16 S HN 0.681 nan 8.310 nan 0.000 0.432 17 T N -1.468 113.062 114.554 -0.040 0.000 2.754 17 T HA 0.545 4.895 4.350 0.001 0.000 0.286 17 T C 1.005 175.608 174.700 -0.162 0.000 0.997 17 T CA -0.097 61.912 62.100 -0.152 0.000 0.982 17 T CB 1.158 69.833 68.868 -0.320 0.000 1.027 17 T HN 0.246 nan 8.240 nan 0.000 0.529 18 S N -0.253 115.329 115.700 -0.197 0.000 2.502 18 S HA 0.520 4.991 4.470 0.001 0.000 0.228 18 S C 1.228 175.708 174.600 -0.199 0.000 1.061 18 S CA 0.070 58.192 58.200 -0.130 0.000 0.935 18 S CB -0.091 63.058 63.200 -0.086 0.000 0.809 18 S HN 0.980 nan 8.310 nan 0.000 0.510 19 A N 0.973 123.583 122.820 -0.350 0.000 2.770 19 A HA 0.948 5.268 4.320 0.001 0.000 0.183 19 A C -0.632 176.563 177.584 -0.648 0.000 1.077 19 A CA 0.279 52.095 52.037 -0.368 0.000 1.468 19 A CB -0.103 18.787 19.000 -0.184 0.000 2.037 19 A HN 0.607 nan 8.150 nan 0.000 0.730 23 S N 0.304 116.036 115.700 0.053 0.000 2.561 23 S HA 0.020 4.490 4.470 0.001 0.000 0.225 23 S C 0.921 175.576 174.600 0.092 0.000 0.977 23 S CA 1.175 59.416 58.200 0.068 0.000 0.926 23 S CB -0.740 62.489 63.200 0.048 0.000 0.769 23 S HN 0.747 nan 8.310 nan 0.000 0.533 24 N N 0.106 118.857 118.700 0.085 0.000 2.280 24 N HA 0.129 4.870 4.740 0.001 0.000 0.192 24 N C 0.917 176.470 175.510 0.071 0.000 1.109 24 N CA -0.283 52.810 53.050 0.071 0.000 0.855 24 N CB -0.406 38.104 38.487 0.039 0.000 0.974 24 N HN 0.493 nan 8.380 nan 0.000 0.482 25 Y N 0.329 120.615 120.300 -0.023 0.000 2.081 25 Y HA -0.371 4.180 4.550 0.001 0.000 0.280 25 Y C 2.092 177.943 175.900 -0.082 0.000 1.163 25 Y CA 1.956 60.018 58.100 -0.064 0.000 1.135 25 Y CB -0.645 37.776 38.460 -0.066 0.000 0.970 25 Y HN 0.168 nan 8.280 nan 0.000 0.498 26 c N 0.955 119.572 118.600 0.028 0.000 2.429 26 c HA -0.200 4.370 4.570 0.001 0.000 0.277 26 c C 2.531 176.515 174.090 -0.178 0.000 1.262 26 c CA 1.305 57.575 56.329 -0.099 0.000 1.733 26 c CB -1.425 41.136 42.510 0.085 0.000 2.010 26 c HN 0.653 nan 8.230 nan 0.000 0.483 27 N N 0.754 119.453 118.700 -0.001 0.000 2.104 27 N HA -0.158 4.583 4.740 0.001 0.000 0.190 27 N C 1.782 177.260 175.510 -0.053 0.000 1.024 27 N CA 1.462 54.552 53.050 0.068 0.000 0.853 27 N CB -0.482 38.060 38.487 0.091 0.000 1.008 27 N HN 0.690 nan 8.380 nan 0.000 0.424 28 Q N -0.415 119.299 119.800 -0.143 0.000 2.062 28 Q HA 0.091 4.431 4.340 0.001 0.000 0.196 28 Q C 2.012 177.847 176.000 -0.275 0.000 0.967 28 Q CA 0.803 56.496 55.803 -0.184 0.000 0.832 28 Q CB -0.013 28.610 28.738 -0.192 0.000 0.899 28 Q HN 0.262 nan 8.270 nan 0.000 0.442 29 M N 0.025 119.336 119.600 -0.483 0.000 2.132 29 M HA -0.086 4.395 4.480 0.001 0.000 0.263 29 M C 2.103 178.230 176.300 -0.289 0.000 1.065 29 M CA 1.309 56.264 55.300 -0.576 0.000 1.122 29 M CB -0.620 31.261 32.600 -1.197 0.000 1.365 29 M HN 0.307 nan 8.290 nan 0.000 0.411 30 M N -0.308 119.143 119.600 -0.248 0.000 2.213 30 M HA -0.185 4.295 4.480 0.001 0.000 0.263 30 M C 2.042 178.292 176.300 -0.084 0.000 1.062 30 M CA 1.471 56.660 55.300 -0.185 0.000 1.105 30 M CB -1.218 31.066 32.600 -0.526 0.000 1.385 30 M HN 0.278 nan 8.290 nan 0.000 0.417 31 K N 0.308 120.663 120.400 -0.075 0.000 2.044 31 K HA -0.083 4.237 4.320 0.001 0.000 0.204 31 K C 2.188 178.762 176.600 -0.043 0.000 1.049 31 K CA 1.546 57.818 56.287 -0.026 0.000 0.945 31 K CB 0.110 32.600 32.500 -0.017 0.000 0.724 31 K HN 0.330 nan 8.250 nan 0.000 0.440 32 S N 0.566 116.216 115.700 -0.084 0.000 2.382 32 S HA -0.060 4.410 4.470 0.001 0.000 0.228 32 S C 1.685 176.248 174.600 -0.062 0.000 1.027 32 S CA 0.544 58.696 58.200 -0.080 0.000 0.991 32 S CB -0.215 62.915 63.200 -0.118 0.000 0.823 32 S HN 0.208 nan 8.310 nan 0.000 0.469 33 R N 1.918 122.382 120.500 -0.060 0.000 2.319 33 R HA 0.213 4.553 4.340 0.001 0.000 0.204 33 R C -0.108 176.177 176.300 -0.025 0.000 0.954 33 R CA 0.104 56.188 56.100 -0.027 0.000 1.066 33 R CB -1.311 29.009 30.300 0.033 0.000 0.991 33 R HN 0.508 nan 8.270 nan 0.000 0.486 34 N N 0.448 119.136 118.700 -0.020 0.000 2.758 34 N HA -0.180 4.560 4.740 0.001 0.000 0.248 34 N C 0.106 175.614 175.510 -0.004 0.000 1.076 34 N CA 0.577 53.624 53.050 -0.005 0.000 0.696 34 N CB -1.534 36.950 38.487 -0.005 0.000 0.979 34 N HN 0.301 nan 8.380 nan 0.000 0.550 35 L N -0.514 120.705 121.223 -0.007 0.000 2.667 35 L HA 0.143 4.483 4.340 0.001 0.000 0.232 35 L C 1.476 178.377 176.870 0.052 0.000 1.138 35 L CA 0.927 55.761 54.840 -0.010 0.000 0.921 35 L CB 0.172 42.193 42.059 -0.064 0.000 1.180 35 L HN 0.304 nan 8.230 nan 0.000 0.487 36 T N -5.603 109.003 114.554 0.086 0.000 3.275 36 T HA 0.093 4.443 4.350 0.001 0.000 0.298 36 T C 1.220 176.043 174.700 0.206 0.000 0.988 36 T CA -0.420 61.782 62.100 0.170 0.000 0.936 36 T CB 0.473 69.467 68.868 0.210 0.000 1.159 36 T HN 0.041 nan 8.240 nan 0.000 0.519 37 K N 1.667 122.143 120.400 0.126 0.000 1.965 37 K HA -0.207 4.113 4.320 0.001 0.000 0.218 37 K C 1.733 178.436 176.600 0.171 0.000 1.048 37 K CA 2.329 58.695 56.287 0.132 0.000 0.960 37 K CB -0.329 32.208 32.500 0.062 0.000 0.732 37 K HN 0.241 nan 8.250 nan 0.000 0.444 38 D N -0.291 120.120 120.400 0.017 0.000 2.305 38 D HA -0.008 4.633 4.640 0.001 0.000 0.206 38 D C -0.140 175.835 176.300 -0.542 0.000 0.974 38 D CA 0.379 54.294 54.000 -0.142 0.000 0.871 38 D CB 0.403 41.142 40.800 -0.102 0.000 0.947 38 D HN 0.339 nan 8.370 nan 0.000 0.516 39 R N -2.158 118.126 120.500 -0.359 0.000 2.741 39 R HA 0.428 4.768 4.340 0.001 0.000 0.276 39 R C -1.332 174.954 176.300 -0.022 0.000 1.028 39 R CA -0.862 54.993 56.100 -0.409 0.000 0.865 39 R CB 0.170 30.301 30.300 -0.282 0.000 1.268 39 R HN -0.121 nan 8.270 nan 0.000 0.475 40 c N 1.608 120.247 118.600 0.066 0.000 2.464 40 c HA 0.278 4.848 4.570 0.001 0.000 0.370 40 c C 0.518 174.693 174.090 0.141 0.000 1.267 40 c CA -0.412 56.016 56.329 0.165 0.000 1.781 40 c CB -0.318 42.247 42.510 0.092 0.000 2.431 40 c HN 0.683 nan 8.230 nan 0.000 0.556 41 K N 4.603 125.118 120.400 0.191 0.000 2.402 41 K HA 0.080 4.401 4.320 0.001 0.000 0.285 41 K C -1.593 175.144 176.600 0.229 0.000 1.054 41 K CA -0.813 55.554 56.287 0.134 0.000 1.001 41 K CB 0.713 33.251 32.500 0.064 0.000 0.946 41 K HN 0.358 nan 8.250 nan 0.000 0.473 42 P HA -0.154 nan 4.420 nan 0.000 0.215 42 P C -0.563 176.847 177.300 0.184 0.000 1.153 42 P CA 0.754 63.933 63.100 0.130 0.000 0.853 42 P CB 0.299 32.036 31.700 0.062 0.000 0.788 43 V N -0.959 119.030 119.914 0.124 0.000 2.760 43 V HA 0.531 4.651 4.120 0.001 0.000 0.309 43 V C -0.666 175.430 176.094 0.003 0.000 1.077 43 V CA -0.601 61.751 62.300 0.086 0.000 0.910 43 V CB 1.870 33.733 31.823 0.065 0.000 1.008 43 V HN -0.049 nan 8.190 nan 0.000 0.424 44 N N 1.135 119.790 118.700 -0.075 0.000 2.446 44 N HA 0.590 5.330 4.740 0.001 0.000 0.272 44 N C -1.263 174.035 175.510 -0.354 0.000 1.127 44 N CA -0.269 52.630 53.050 -0.251 0.000 0.896 44 N CB 2.406 40.658 38.487 -0.391 0.000 1.658 44 N HN 0.654 nan 8.380 nan 0.000 0.483 45 T N 2.294 116.524 114.554 -0.539 0.000 2.829 45 T HA 0.547 4.898 4.350 0.001 0.000 0.280 45 T C -1.110 173.148 174.700 -0.738 0.000 0.999 45 T CA -0.164 61.584 62.100 -0.586 0.000 0.983 45 T CB 0.323 68.707 68.868 -0.807 0.000 0.968 45 T HN 0.242 nan 8.240 nan 0.000 0.446 46 F N 1.544 121.322 119.950 -0.286 0.000 2.469 46 F HA 0.602 5.129 4.527 0.001 0.000 0.332 46 F C 0.011 175.531 175.800 -0.467 0.000 1.103 46 F CA -0.952 56.870 58.000 -0.297 0.000 0.979 46 F CB 1.535 40.471 39.000 -0.106 0.000 1.137 46 F HN 0.175 nan 8.300 nan 0.000 0.463 47 V N 3.485 123.272 119.914 -0.213 0.000 2.435 47 V HA 0.235 4.355 4.120 0.001 0.000 0.290 47 V C 0.271 176.210 176.094 -0.258 0.000 1.030 47 V CA -0.635 61.531 62.300 -0.224 0.000 0.881 47 V CB 1.346 33.174 31.823 0.008 0.000 0.983 47 V HN 0.757 nan 8.190 nan 0.000 0.445 48 H N 1.063 120.175 119.070 0.070 0.000 2.586 48 H HA 0.289 4.846 4.556 0.001 0.000 0.273 48 H C 0.620 175.971 175.328 0.040 0.000 0.997 48 H CA -0.199 55.873 56.048 0.041 0.000 1.177 48 H CB 0.626 30.385 29.762 -0.005 0.000 1.471 48 H HN 0.584 nan 8.280 nan 0.000 0.538 49 E N 1.521 121.793 120.200 0.119 0.000 2.391 49 E HA 0.074 4.424 4.350 0.001 0.000 0.255 49 E C 0.722 177.375 176.600 0.088 0.000 1.187 49 E CA -0.177 56.278 56.400 0.092 0.000 0.941 49 E CB 0.895 30.640 29.700 0.074 0.000 1.010 49 E HN 0.242 nan 8.360 nan 0.000 0.458 50 S N 0.173 115.916 115.700 0.070 0.000 2.584 50 S HA -0.020 4.450 4.470 0.001 0.000 0.270 50 S C 1.152 175.796 174.600 0.072 0.000 1.346 50 S CA -0.611 57.627 58.200 0.065 0.000 1.018 50 S CB 0.573 63.802 63.200 0.049 0.000 0.899 50 S HN 0.483 nan 8.310 nan 0.000 0.542 51 L N 2.417 123.684 121.223 0.073 0.000 2.042 51 L HA 0.023 4.363 4.340 0.001 0.000 0.210 51 L C 2.602 179.506 176.870 0.058 0.000 1.076 51 L CA 2.383 57.272 54.840 0.082 0.000 0.749 51 L CB -1.641 40.465 42.059 0.077 0.000 0.893 51 L HN 0.962 nan 8.230 nan 0.000 0.432 52 A N -0.769 122.076 122.820 0.042 0.000 1.883 52 A HA -0.245 4.076 4.320 0.001 0.000 0.217 52 A C 2.007 179.603 177.584 0.021 0.000 1.186 52 A CA 2.010 54.062 52.037 0.026 0.000 0.624 52 A CB -0.902 18.113 19.000 0.024 0.000 0.822 52 A HN 0.520 nan 8.150 nan 0.000 0.444 53 D N -0.514 119.905 120.400 0.031 0.000 2.144 53 D HA -0.081 4.560 4.640 0.001 0.000 0.199 53 D C 2.019 178.333 176.300 0.023 0.000 0.984 53 D CA 1.299 55.316 54.000 0.028 0.000 0.834 53 D CB -0.314 40.510 40.800 0.040 0.000 0.955 53 D HN 0.229 nan 8.370 nan 0.000 0.465 54 V N 0.672 120.613 119.914 0.045 0.000 2.379 54 V HA -0.212 3.908 4.120 0.001 0.000 0.245 54 V C 2.359 178.441 176.094 -0.020 0.000 1.044 54 V CA 1.442 63.774 62.300 0.053 0.000 1.036 54 V CB -0.494 31.418 31.823 0.148 0.000 0.664 54 V HN 0.194 nan 8.190 nan 0.000 0.453 55 Q N 0.014 119.798 119.800 -0.026 0.000 2.170 55 Q HA -0.144 4.197 4.340 0.001 0.000 0.203 55 Q C 2.347 178.283 176.000 -0.107 0.000 0.976 55 Q CA 1.545 57.297 55.803 -0.085 0.000 0.858 55 Q CB -0.402 28.306 28.738 -0.050 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.445 123.223 122.820 -0.069 0.000 2.070 56 A HA -0.112 4.208 4.320 0.001 0.000 0.220 56 A C 2.228 179.730 177.584 -0.137 0.000 1.159 56 A CA 0.938 52.928 52.037 -0.078 0.000 0.656 56 A CB -0.464 18.516 19.000 -0.034 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.908 118.919 119.914 -0.145 0.000 2.688 57 V HA -0.308 3.813 4.120 0.001 0.000 0.256 57 V C 2.250 178.171 176.094 -0.289 0.000 1.084 57 V CA 1.769 63.958 62.300 -0.185 0.000 1.103 57 V CB -1.189 30.561 31.823 -0.120 0.000 0.688 57 V HN 0.716 nan 8.190 nan 0.000 0.480 58 c N 0.716 119.090 118.600 -0.377 0.000 2.466 58 c HA -0.004 4.567 4.570 0.001 0.000 0.283 58 c C 2.340 176.007 174.090 -0.707 0.000 1.472 58 c CA 0.998 56.904 56.329 -0.704 0.000 1.765 58 c CB -1.584 40.592 42.510 -0.556 0.000 1.724 58 c HN 0.733 nan 8.230 nan 0.000 0.560 59 S N -1.624 113.850 115.700 -0.377 0.000 2.749 59 S HA 0.250 4.721 4.470 0.001 0.000 0.246 59 S C 0.204 174.703 174.600 -0.168 0.000 1.023 59 S CA -0.417 57.655 58.200 -0.214 0.000 1.012 59 S CB 0.049 63.190 63.200 -0.100 0.000 0.942 59 S HN 0.686 nan 8.310 nan 0.000 0.531 60 Q N 1.398 121.029 119.800 -0.281 0.000 3.042 60 Q HA 0.400 4.741 4.340 0.001 0.000 0.201 60 Q C -0.390 175.490 176.000 -0.199 0.000 1.156 60 Q CA -0.885 54.571 55.803 -0.579 0.000 0.440 60 Q CB 0.307 28.435 28.738 -1.017 0.000 5.406 60 Q HN 0.256 nan 8.270 nan 0.000 0.316 61 K N 2.494 122.734 120.400 -0.265 0.000 2.336 61 K HA 0.003 4.324 4.320 0.001 0.000 0.290 61 K C -0.552 176.092 176.600 0.074 0.000 1.067 61 K CA 0.101 56.444 56.287 0.092 0.000 0.962 61 K CB -0.099 32.493 32.500 0.154 0.000 1.008 61 K HN 0.402 nan 8.250 nan 0.000 0.467 62 N N 3.886 122.623 118.700 0.063 0.000 2.475 62 N HA 0.077 4.818 4.740 0.001 0.000 0.267 62 N C -0.670 174.723 175.510 -0.195 0.000 1.169 62 N CA -0.356 52.561 53.050 -0.222 0.000 0.947 62 N CB 0.670 39.090 38.487 -0.113 0.000 1.061 62 N HN 0.340 nan 8.380 nan 0.000 0.466 63 V N 0.262 120.004 119.914 -0.286 0.000 3.181 63 V HA 0.814 4.935 4.120 0.001 0.000 0.308 63 V C -0.278 175.702 176.094 -0.190 0.000 1.214 63 V CA -1.209 60.985 62.300 -0.177 0.000 1.053 63 V CB 0.958 32.703 31.823 -0.129 0.000 1.069 63 V HN 0.687 nan 8.190 nan 0.000 0.441 64 A N 0.487 123.233 122.820 -0.123 0.000 2.371 64 A HA 0.653 4.974 4.320 0.001 0.000 0.257 64 A C 0.352 177.882 177.584 -0.090 0.000 1.089 64 A CA -0.119 51.857 52.037 -0.102 0.000 0.794 64 A CB 0.092 19.050 19.000 -0.069 0.000 1.029 64 A HN 1.212 nan 8.150 nan 0.000 0.488 65 c N 0.880 119.434 118.600 -0.075 0.000 2.422 65 c HA 0.286 4.856 4.570 0.001 0.000 0.364 65 c C 2.029 176.103 174.090 -0.026 0.000 1.251 65 c CA -0.581 55.722 56.329 -0.044 0.000 2.441 65 c CB 0.610 43.101 42.510 -0.032 0.000 2.393 65 c HN 1.042 nan 8.230 nan 0.000 0.606 66 K N 1.510 121.910 120.400 0.001 0.000 2.152 66 K HA -0.156 4.165 4.320 0.001 0.000 0.206 66 K C 1.541 178.137 176.600 -0.008 0.000 1.048 66 K CA 1.748 58.037 56.287 0.004 0.000 0.933 66 K CB -0.155 32.364 32.500 0.032 0.000 0.721 66 K HN 0.749 nan 8.250 nan 0.000 0.447 67 N N -0.411 118.277 118.700 -0.020 0.000 2.461 67 N HA -0.035 4.706 4.740 0.001 0.000 0.188 67 N C 1.010 176.500 175.510 -0.032 0.000 1.134 67 N CA 1.189 54.220 53.050 -0.031 0.000 0.878 67 N CB 0.647 39.101 38.487 -0.055 0.000 0.972 67 N HN 0.270 nan 8.380 nan 0.000 0.456 68 G N -0.602 108.179 108.800 -0.033 0.000 2.232 68 G HA2 -0.268 3.692 3.960 0.001 0.000 0.226 68 G HA3 -0.268 3.692 3.960 0.001 0.000 0.226 68 G C -0.169 174.708 174.900 -0.039 0.000 0.996 68 G CA 0.009 45.089 45.100 -0.033 0.000 0.626 68 G HN 0.481 nan 8.290 nan 0.000 0.509 69 Q N 0.499 120.272 119.800 -0.044 0.000 2.474 69 Q HA 0.432 4.773 4.340 0.001 0.000 0.256 69 Q C 1.444 177.409 176.000 -0.059 0.000 1.048 69 Q CA 0.949 56.726 55.803 -0.044 0.000 0.922 69 Q CB 0.513 29.224 28.738 -0.045 0.000 1.288 69 Q HN 0.493 nan 8.270 nan 0.000 0.484 70 T N -2.504 112.015 114.554 -0.058 0.000 3.176 70 T HA 0.057 4.407 4.350 0.001 0.000 0.263 70 T C 0.366 174.987 174.700 -0.132 0.000 1.021 70 T CA -0.427 61.618 62.100 -0.090 0.000 0.905 70 T CB -0.112 68.718 68.868 -0.064 0.000 1.057 70 T HN 0.610 nan 8.240 nan 0.000 0.558 71 N N 0.532 119.174 118.700 -0.097 0.000 2.376 71 N HA 0.162 4.902 4.740 0.001 0.000 0.249 71 N C -0.473 174.924 175.510 -0.189 0.000 1.140 71 N CA -0.447 52.566 53.050 -0.061 0.000 0.870 71 N CB -0.662 37.893 38.487 0.114 0.000 1.124 71 N HN 0.271 nan 8.380 nan 0.000 0.505 72 c N 0.609 118.980 118.600 -0.382 0.000 2.365 72 c HA 0.598 5.168 4.570 0.001 0.000 0.349 72 c C -0.728 172.958 174.090 -0.674 0.000 1.191 72 c CA -0.350 55.784 56.329 -0.325 0.000 2.114 72 c CB -0.151 42.252 42.510 -0.178 0.000 2.367 72 c HN 0.433 nan 8.230 nan 0.000 0.530 73 Y N 0.847 121.075 120.300 -0.120 0.000 2.457 73 Y HA 0.449 5.000 4.550 0.001 0.000 0.343 73 Y C -0.046 175.763 175.900 -0.152 0.000 0.994 73 Y CA -0.483 57.540 58.100 -0.128 0.000 1.031 73 Y CB 1.082 39.456 38.460 -0.144 0.000 1.246 73 Y HN 0.572 nan 8.280 nan 0.000 0.449 74 Q N 2.367 122.159 119.800 -0.013 0.000 2.271 74 Q HA 0.443 4.784 4.340 0.001 0.000 0.258 74 Q C -0.477 175.497 176.000 -0.043 0.000 0.936 74 Q CA -0.746 55.033 55.803 -0.039 0.000 0.909 74 Q CB 1.395 30.106 28.738 -0.045 0.000 1.253 74 Q HN 0.849 nan 8.270 nan 0.000 0.440 75 S N 3.295 118.997 115.700 0.004 0.000 2.549 75 S HA 0.036 4.506 4.470 0.001 0.000 0.283 75 S C 0.518 175.227 174.600 0.183 0.000 1.320 75 S CA -0.339 57.873 58.200 0.019 0.000 1.058 75 S CB 0.315 63.556 63.200 0.068 0.000 0.882 75 S HN 0.635 nan 8.310 nan 0.000 0.498 76 Y N 2.243 122.628 120.300 0.142 0.000 2.242 76 Y HA 0.062 4.612 4.550 0.001 0.000 0.291 76 Y C 1.633 177.681 175.900 0.247 0.000 1.137 76 Y CA 0.243 58.434 58.100 0.151 0.000 1.181 76 Y CB -0.760 37.753 38.460 0.088 0.000 0.989 76 Y HN 0.596 nan 8.280 nan 0.000 0.527 77 S N -0.578 115.304 115.700 0.304 0.000 2.690 77 S HA 0.387 4.858 4.470 0.001 0.000 0.291 77 S C 0.195 174.695 174.600 -0.167 0.000 1.138 77 S CA -0.726 57.535 58.200 0.100 0.000 1.013 77 S CB 1.395 64.637 63.200 0.070 0.000 1.053 77 S HN 0.279 nan 8.310 nan 0.000 0.539 78 T N -0.015 114.311 114.554 -0.381 0.000 2.899 78 T HA 0.614 4.965 4.350 0.001 0.000 0.295 78 T C -0.235 174.380 174.700 -0.142 0.000 1.033 78 T CA -0.509 61.333 62.100 -0.429 0.000 1.084 78 T CB 0.023 68.687 68.868 -0.340 0.000 0.979 78 T HN 0.479 nan 8.240 nan 0.000 0.532 79 M N 1.675 121.230 119.600 -0.074 0.000 2.591 79 M HA 0.377 4.857 4.480 0.001 0.000 0.306 79 M C 0.117 176.430 176.300 0.021 0.000 1.190 79 M CA -0.933 54.366 55.300 -0.002 0.000 0.889 79 M CB 2.590 35.209 32.600 0.033 0.000 1.728 79 M HN 0.739 nan 8.290 nan 0.000 0.458 80 S N 3.528 119.257 115.700 0.048 0.000 2.465 80 S HA 0.533 5.003 4.470 0.001 0.000 0.280 80 S C -0.579 174.078 174.600 0.095 0.000 1.232 80 S CA -0.531 57.722 58.200 0.088 0.000 1.066 80 S CB -0.431 62.839 63.200 0.117 0.000 0.929 80 S HN 0.567 nan 8.310 nan 0.000 0.494 81 I N 1.692 122.308 120.570 0.077 0.000 3.174 81 I HA 0.710 4.880 4.170 0.001 0.000 0.313 81 I C -0.957 175.191 176.117 0.051 0.000 1.155 81 I CA -0.867 60.413 61.300 -0.034 0.000 0.977 81 I CB 2.372 40.363 38.000 -0.014 0.000 1.248 81 I HN 0.314 nan 8.210 nan 0.000 0.453 82 T N 1.481 116.047 114.554 0.019 0.000 2.881 82 T HA 0.349 4.700 4.350 0.001 0.000 0.291 82 T C -1.230 173.535 174.700 0.108 0.000 0.990 82 T CA -0.352 61.826 62.100 0.130 0.000 0.976 82 T CB 1.084 70.094 68.868 0.238 0.000 0.970 82 T HN 0.487 nan 8.240 nan 0.000 0.438 83 D N 2.139 122.591 120.400 0.086 0.000 2.274 83 D HA 0.350 4.991 4.640 0.001 0.000 0.239 83 D C -0.407 175.957 176.300 0.107 0.000 1.104 83 D CA -0.222 53.813 54.000 0.060 0.000 0.840 83 D CB 0.938 41.770 40.800 0.054 0.000 1.100 83 D HN 0.482 nan 8.370 nan 0.000 0.477 84 c N 3.315 121.971 118.600 0.092 0.000 2.281 84 c HA 0.577 5.147 4.570 0.001 0.000 0.325 84 c C 0.553 174.748 174.090 0.176 0.000 1.282 84 c CA -0.798 55.611 56.329 0.134 0.000 1.640 84 c CB 0.161 42.694 42.510 0.039 0.000 2.288 84 c HN 0.492 nan 8.230 nan 0.000 0.507 85 R N 2.253 122.909 120.500 0.258 0.000 2.538 85 R HA 0.305 4.645 4.340 0.001 0.000 0.292 85 R C -0.410 176.026 176.300 0.227 0.000 1.008 85 R CA -0.326 55.913 56.100 0.232 0.000 0.896 85 R CB 1.105 31.479 30.300 0.122 0.000 1.187 85 R HN 0.900 nan 8.270 nan 0.000 0.440 86 E N 2.172 122.441 120.200 0.114 0.000 2.442 86 E HA -0.031 4.319 4.350 0.001 0.000 0.262 86 E C -0.285 176.249 176.600 -0.109 0.000 1.004 86 E CA 0.284 56.540 56.400 -0.239 0.000 0.928 86 E CB 0.732 30.263 29.700 -0.281 0.000 0.937 86 E HN 0.636 nan 8.360 nan 0.000 0.446 87 T N 0.811 115.282 114.554 -0.139 0.000 2.788 87 T HA 0.238 4.589 4.350 0.001 0.000 0.287 87 T C 1.255 175.920 174.700 -0.058 0.000 1.007 87 T CA -0.354 61.709 62.100 -0.062 0.000 1.005 87 T CB 1.443 70.281 68.868 -0.050 0.000 1.012 87 T HN 0.510 nan 8.240 nan 0.000 0.530 88 G N 0.030 108.812 108.800 -0.030 0.000 2.471 88 G HA2 -0.071 3.889 3.960 0.001 0.000 0.219 88 G HA3 -0.071 3.889 3.960 0.001 0.000 0.219 88 G C 1.409 176.293 174.900 -0.027 0.000 1.125 88 G CA 0.567 45.653 45.100 -0.023 0.000 0.775 88 G HN 0.955 nan 8.290 nan 0.000 0.548 89 S N -0.669 115.012 115.700 -0.031 0.000 2.557 89 S HA 0.352 4.822 4.470 0.001 0.000 0.223 89 S C 0.880 175.456 174.600 -0.040 0.000 0.969 89 S CA 0.126 58.310 58.200 -0.028 0.000 0.927 89 S CB 0.289 63.477 63.200 -0.020 0.000 0.806 89 S HN 0.159 nan 8.310 nan 0.000 0.489 90 S N 1.828 117.490 115.700 -0.065 0.000 2.564 90 S HA 0.433 4.904 4.470 0.001 0.000 0.278 90 S C -0.478 174.092 174.600 -0.050 0.000 1.333 90 S CA -0.335 57.813 58.200 -0.087 0.000 1.048 90 S CB 0.507 63.600 63.200 -0.179 0.000 0.900 90 S HN 0.583 nan 8.310 nan 0.000 0.505 91 K N 3.587 123.970 120.400 -0.027 0.000 2.588 91 K HA 0.158 4.478 4.320 0.001 0.000 0.250 91 K C -1.554 175.078 176.600 0.054 0.000 0.972 91 K CA -0.709 55.590 56.287 0.020 0.000 0.821 91 K CB 0.879 33.386 32.500 0.012 0.000 1.249 91 K HN 0.727 nan 8.250 nan 0.000 0.442 92 Y N 4.969 125.250 120.300 -0.031 0.000 2.805 92 Y HA 0.033 4.583 4.550 0.001 0.000 0.337 92 Y C -1.683 174.210 175.900 -0.011 0.000 1.252 92 Y CA -0.388 57.703 58.100 -0.015 0.000 1.515 92 Y CB 0.886 39.341 38.460 -0.007 0.000 1.305 92 Y HN 0.580 nan 8.280 nan 0.000 0.600 93 P HA 0.031 nan 4.420 nan 0.000 0.245 93 P C -0.998 176.097 177.300 -0.342 0.000 1.212 93 P CA 0.893 63.408 63.100 -0.976 0.000 0.774 93 P CB 0.178 31.393 31.700 -0.809 0.000 0.999 94 N N -0.133 118.465 118.700 -0.171 0.000 2.868 94 N HA 0.127 4.868 4.740 0.001 0.000 0.252 94 N C -0.766 174.720 175.510 -0.039 0.000 1.130 94 N CA -0.235 52.766 53.050 -0.081 0.000 1.026 94 N CB -0.292 38.156 38.487 -0.066 0.000 1.335 94 N HN 0.052 nan 8.380 nan 0.000 0.516 95 c N 1.733 120.332 118.600 -0.002 0.000 2.576 95 c HA 0.607 5.177 4.570 0.001 0.000 0.401 95 c C 0.983 175.033 174.090 -0.067 0.000 1.314 95 c CA -0.908 55.403 56.329 -0.030 0.000 1.855 95 c CB -1.215 41.365 42.510 0.116 0.000 2.537 95 c HN 0.605 nan 8.230 nan 0.000 0.578 96 A N 3.730 126.412 122.820 -0.229 0.000 2.331 96 A HA 0.815 5.135 4.320 0.001 0.000 0.320 96 A C -1.245 176.148 177.584 -0.319 0.000 1.138 96 A CA -0.340 51.611 52.037 -0.143 0.000 0.790 96 A CB 0.575 19.527 19.000 -0.080 0.000 1.206 96 A HN 0.821 nan 8.150 nan 0.000 0.470 97 Y N 0.687 121.006 120.300 0.031 0.000 2.536 97 Y HA 0.600 5.151 4.550 0.001 0.000 0.347 97 Y C 0.197 176.126 175.900 0.048 0.000 1.000 97 Y CA -0.886 57.240 58.100 0.042 0.000 1.051 97 Y CB 2.163 40.655 38.460 0.053 0.000 1.259 97 Y HN 0.629 nan 8.280 nan 0.000 0.468 98 K N 1.053 121.585 120.400 0.219 0.000 2.213 98 K HA 0.439 4.759 4.320 0.001 0.000 0.270 98 K C -1.023 175.678 176.600 0.170 0.000 1.002 98 K CA -0.265 56.111 56.287 0.149 0.000 0.868 98 K CB 0.932 33.492 32.500 0.100 0.000 1.093 98 K HN 0.625 nan 8.250 nan 0.000 0.454 99 T N 3.659 118.302 114.554 0.149 0.000 2.767 99 T HA 0.376 4.726 4.350 0.001 0.000 0.288 99 T C -0.763 173.999 174.700 0.103 0.000 0.963 99 T CA -0.385 61.807 62.100 0.154 0.000 1.019 99 T CB 0.941 69.913 68.868 0.173 0.000 0.923 99 T HN 0.576 nan 8.240 nan 0.000 0.468 100 T N 4.418 119.030 114.554 0.097 0.000 2.906 100 T HA 0.283 4.633 4.350 0.001 0.000 0.302 100 T C -0.211 174.522 174.700 0.054 0.000 1.002 100 T CA -0.765 61.375 62.100 0.066 0.000 0.988 100 T CB 1.100 70.007 68.868 0.064 0.000 0.972 100 T HN 0.507 nan 8.240 nan 0.000 0.447 101 Q N 1.748 121.565 119.800 0.029 0.000 2.314 101 Q HA 0.691 5.031 4.340 0.001 0.000 0.258 101 Q C -0.224 175.795 176.000 0.031 0.000 0.954 101 Q CA -0.485 55.330 55.803 0.020 0.000 0.890 101 Q CB 1.145 29.874 28.738 -0.015 0.000 1.210 101 Q HN 0.798 nan 8.270 nan 0.000 0.410 102 A N 2.850 125.695 122.820 0.042 0.000 2.610 102 A HA 0.557 4.878 4.320 0.001 0.000 0.291 102 A C -1.499 176.107 177.584 0.037 0.000 1.086 102 A CA -0.949 51.110 52.037 0.038 0.000 0.677 102 A CB 1.531 20.558 19.000 0.044 0.000 1.278 102 A HN 0.711 nan 8.150 nan 0.000 0.414 103 N N 1.342 120.056 118.700 0.023 0.000 2.623 103 N HA 0.411 5.152 4.740 0.001 0.000 0.256 103 N C -1.285 174.217 175.510 -0.013 0.000 1.045 103 N CA -0.168 52.885 53.050 0.004 0.000 0.863 103 N CB 1.425 39.908 38.487 -0.007 0.000 1.182 103 N HN 0.596 nan 8.380 nan 0.000 0.523 104 K N 0.372 120.766 120.400 -0.009 0.000 2.480 104 K HA 0.435 4.756 4.320 0.001 0.000 0.258 104 K C -0.555 176.025 176.600 -0.032 0.000 0.990 104 K CA -0.785 55.502 56.287 0.000 0.000 0.857 104 K CB 2.132 34.679 32.500 0.078 0.000 1.384 104 K HN 0.343 nan 8.250 nan 0.000 0.446 105 H N 1.177 120.273 119.070 0.045 0.000 2.615 105 H HA 0.264 4.821 4.556 0.001 0.000 0.363 105 H C 0.055 175.390 175.328 0.012 0.000 1.148 105 H CA 0.021 56.088 56.048 0.032 0.000 1.401 105 H CB 0.838 30.615 29.762 0.025 0.000 1.461 105 H HN 0.484 nan 8.280 nan 0.000 0.588 106 I N -0.391 120.238 120.570 0.098 0.000 2.693 106 I HA 0.541 4.712 4.170 0.001 0.000 0.303 106 I C -0.699 175.316 176.117 -0.169 0.000 1.025 106 I CA -1.020 60.248 61.300 -0.053 0.000 1.086 106 I CB 2.030 40.038 38.000 0.014 0.000 1.268 106 I HN 0.314 nan 8.210 nan 0.000 0.440 107 I N 5.415 125.747 120.570 -0.396 0.000 2.447 107 I HA 0.552 4.723 4.170 0.001 0.000 0.287 107 I C -0.554 175.277 176.117 -0.477 0.000 1.023 107 I CA -0.936 60.170 61.300 -0.324 0.000 1.083 107 I CB 1.991 39.846 38.000 -0.242 0.000 1.245 107 I HN 0.578 nan 8.210 nan 0.000 0.434 108 V N 2.546 122.290 119.914 -0.282 0.000 2.962 108 V HA 0.932 5.052 4.120 0.001 0.000 0.313 108 V C -0.235 175.794 176.094 -0.108 0.000 1.099 108 V CA -0.758 61.389 62.300 -0.254 0.000 0.971 108 V CB 1.772 33.434 31.823 -0.268 0.000 1.028 108 V HN 0.747 nan 8.190 nan 0.000 0.430 109 A N 1.768 124.557 122.820 -0.051 0.000 2.301 109 A HA 0.774 5.094 4.320 0.001 0.000 0.312 109 A C -0.083 177.432 177.584 -0.116 0.000 1.182 109 A CA -0.321 51.716 52.037 0.000 0.000 0.826 109 A CB 0.464 19.520 19.000 0.095 0.000 1.134 109 A HN 1.179 nan 8.150 nan 0.000 0.501 110 c N 1.122 119.637 118.600 -0.143 0.000 2.493 110 c HA 0.908 5.479 4.570 0.001 0.000 0.326 110 c C 0.178 173.990 174.090 -0.462 0.000 1.200 110 c CA -0.370 55.657 56.329 -0.503 0.000 1.739 110 c CB 1.008 42.903 42.510 -1.025 0.000 2.300 110 c HN 1.001 nan 8.230 nan 0.000 0.500 111 E N 0.009 119.956 120.200 -0.422 0.000 2.401 111 E HA 0.514 4.865 4.350 0.001 0.000 0.280 111 E C -0.352 176.278 176.600 0.050 0.000 1.039 111 E CA 0.262 56.637 56.400 -0.041 0.000 0.814 111 E CB 2.032 31.733 29.700 0.003 0.000 1.275 111 E HN 1.398 nan 8.360 nan 0.000 0.448 112 G N 1.983 110.885 108.800 0.171 0.000 2.728 112 G HA2 -0.226 3.734 3.960 0.001 0.000 0.294 112 G HA3 -0.226 3.734 3.960 0.001 0.000 0.294 112 G C -0.941 174.049 174.900 0.149 0.000 1.342 112 G CA -0.141 45.032 45.100 0.121 0.000 0.866 112 G HN 0.594 nan 8.290 nan 0.000 0.534 113 N N 0.968 119.716 118.700 0.081 0.000 2.540 113 N HA 0.511 5.251 4.740 0.001 0.000 0.275 113 N C -1.806 173.729 175.510 0.042 0.000 1.053 113 N CA -1.097 51.990 53.050 0.062 0.000 0.876 113 N CB 1.346 39.854 38.487 0.035 0.000 1.284 113 N HN 0.711 nan 8.380 nan 0.000 0.518 114 P HA -0.000 nan 4.420 nan 0.000 0.269 114 P C -1.071 176.285 177.300 0.093 0.000 1.215 114 P CA -0.043 63.090 63.100 0.055 0.000 0.780 114 P CB 0.702 32.420 31.700 0.030 0.000 0.898 115 Y N 2.776 123.040 120.300 -0.060 0.000 2.640 115 Y HA 0.304 4.854 4.550 0.001 0.000 0.355 115 Y C 0.265 176.095 175.900 -0.116 0.000 1.088 115 Y CA -0.315 57.734 58.100 -0.084 0.000 1.443 115 Y CB -0.425 37.974 38.460 -0.102 0.000 1.224 115 Y HN 0.242 nan 8.280 nan 0.000 0.516 116 V N 3.825 123.595 119.914 -0.241 0.000 3.126 116 V HA 0.758 4.879 4.120 0.001 0.000 0.314 116 V C -2.931 172.916 176.094 -0.413 0.000 1.138 116 V CA -3.426 58.702 62.300 -0.287 0.000 1.034 116 V CB 2.005 33.736 31.823 -0.153 0.000 1.075 116 V HN 0.409 nan 8.190 nan 0.000 0.442 117 P HA 0.299 nan 4.420 nan 0.000 0.271 117 P C 0.401 177.314 177.300 -0.645 0.000 1.216 117 P CA 0.286 62.931 63.100 -0.759 0.000 0.771 117 P CB 1.006 31.894 31.700 -1.353 0.000 0.864 118 V N -0.465 119.236 119.914 -0.356 0.000 3.451 118 V HA 0.330 4.451 4.120 0.001 0.000 0.288 118 V C 0.171 176.400 176.094 0.224 0.000 1.502 118 V CA 0.386 62.667 62.300 -0.032 0.000 1.026 118 V CB -0.556 31.264 31.823 -0.006 0.000 0.840 118 V HN 0.600 nan 8.190 nan 0.000 0.437 119 H N -0.417 118.695 119.070 0.069 0.000 3.085 119 H HA 0.428 4.984 4.556 0.001 0.000 0.356 119 H C -2.409 173.071 175.328 0.252 0.000 1.178 119 H CA -0.563 55.623 56.048 0.230 0.000 1.214 119 H CB 2.536 32.350 29.762 0.087 0.000 1.881 119 H HN 0.186 nan 8.280 nan 0.000 0.538 120 F N 4.558 124.184 119.950 -0.539 0.000 2.361 120 F HA 0.161 4.688 4.527 0.001 0.000 0.364 120 F C 0.645 175.940 175.800 -0.842 0.000 1.120 120 F CA -0.277 57.381 58.000 -0.570 0.000 1.102 120 F CB 0.947 39.348 39.000 -0.998 0.000 1.183 120 F HN 0.687 nan 8.300 nan 0.000 0.476 121 D N 3.598 123.545 120.400 -0.755 0.000 2.201 121 D HA 0.364 5.005 4.640 0.001 0.000 0.209 121 D C -0.204 175.955 176.300 -0.234 0.000 0.961 121 D CA 1.252 55.046 54.000 -0.344 0.000 0.861 121 D CB 0.428 41.145 40.800 -0.138 0.000 0.997 121 D HN 0.605 nan 8.370 nan 0.000 0.486 122 A N -1.156 121.374 122.820 -0.484 0.000 2.522 122 A HA 0.513 4.833 4.320 0.001 0.000 0.294 122 A C -1.363 176.091 177.584 -0.216 0.000 1.001 122 A CA -0.346 51.594 52.037 -0.160 0.000 0.642 122 A CB 0.541 19.505 19.000 -0.061 0.000 1.326 122 A HN 0.151 nan 8.150 nan 0.000 0.435 123 S N 0.103 115.870 115.700 0.112 0.000 2.454 123 S HA 0.813 5.283 4.470 0.001 0.000 0.306 123 S C -0.373 174.281 174.600 0.090 0.000 1.100 123 S CA -0.521 57.768 58.200 0.149 0.000 1.087 123 S CB 1.233 64.595 63.200 0.270 0.000 1.019 123 S HN 1.423 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.968 119.914 0.090 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.353 62.300 0.088 0.000 1.235 124 V CB 0.000 31.848 31.823 0.042 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556