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 3di7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADAQAVcSQ 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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 2.047 122.252 120.200 0.009 0.000 2.338 2 E HA 0.100 4.453 4.350 0.006 0.000 0.272 2 E C -0.358 176.248 176.600 0.011 0.000 1.029 2 E CA -0.283 56.123 56.400 0.009 0.000 0.872 2 E CB 0.827 30.532 29.700 0.008 0.000 1.015 2 E HN 0.576 nan 8.360 nan 0.000 0.417 3 T N 1.166 115.726 114.554 0.011 0.000 2.860 3 T HA 0.248 4.602 4.350 0.006 0.000 0.299 3 T C 1.182 175.886 174.700 0.007 0.000 1.045 3 T CA -0.120 61.985 62.100 0.008 0.000 1.071 3 T CB 1.487 70.358 68.868 0.006 0.000 0.985 3 T HN 0.516 nan 8.240 nan 0.000 0.537 4 A N 1.649 124.465 122.820 -0.008 0.000 1.933 4 A HA 0.183 4.507 4.320 0.006 0.000 0.218 4 A C 2.652 180.232 177.584 -0.008 0.000 1.175 4 A CA 1.731 53.750 52.037 -0.030 0.000 0.628 4 A CB -1.493 17.457 19.000 -0.083 0.000 0.814 4 A HN 1.248 nan 8.150 nan 0.000 0.444 5 A N -0.192 122.622 122.820 -0.010 0.000 1.898 5 A HA 0.199 4.523 4.320 0.006 0.000 0.216 5 A C 2.486 180.124 177.584 0.091 0.000 1.181 5 A CA 1.947 53.994 52.037 0.017 0.000 0.620 5 A CB -0.948 18.041 19.000 -0.018 0.000 0.819 5 A HN 1.031 nan 8.150 nan 0.000 0.442 6 A N -0.234 122.620 122.820 0.056 0.000 1.930 6 A HA -0.140 4.183 4.320 0.006 0.000 0.217 6 A C 2.111 179.729 177.584 0.057 0.000 1.175 6 A CA 1.939 54.010 52.037 0.055 0.000 0.627 6 A CB -0.415 18.602 19.000 0.028 0.000 0.815 6 A HN 0.559 nan 8.150 nan 0.000 0.443 7 K N -1.435 118.996 120.400 0.053 0.000 2.057 7 K HA -0.149 4.175 4.320 0.006 0.000 0.207 7 K C 1.761 178.384 176.600 0.038 0.000 1.049 7 K CA 1.587 57.892 56.287 0.029 0.000 0.931 7 K CB -0.331 32.188 32.500 0.033 0.000 0.714 7 K HN 0.402 nan 8.250 nan 0.000 0.440 8 F N 2.184 122.134 119.950 0.000 0.000 2.134 8 F HA -0.139 4.392 4.527 0.006 0.000 0.299 8 F C 1.707 177.545 175.800 0.062 0.000 1.097 8 F CA 1.697 59.748 58.000 0.085 0.000 1.264 8 F CB -0.022 39.020 39.000 0.070 0.000 1.001 8 F HN 0.128 nan 8.300 nan 0.000 0.479 9 E N 0.023 120.347 120.200 0.206 0.000 2.051 9 E HA -0.271 4.083 4.350 0.006 0.000 0.192 9 E C 2.336 178.914 176.600 -0.036 0.000 0.991 9 E CA 1.455 57.919 56.400 0.106 0.000 0.799 9 E CB -0.333 29.442 29.700 0.124 0.000 0.748 9 E HN 0.374 nan 8.360 nan 0.000 0.449 10 R N 0.834 121.304 120.500 -0.049 0.000 2.092 10 R HA -0.164 4.179 4.340 0.006 0.000 0.231 10 R C 2.111 178.322 176.300 -0.147 0.000 1.119 10 R CA 1.530 57.590 56.100 -0.066 0.000 0.970 10 R CB 0.080 30.349 30.300 -0.052 0.000 0.864 10 R HN 0.226 nan 8.270 nan 0.000 0.440 11 Q N -1.456 118.129 119.800 -0.357 0.000 2.212 11 Q HA -0.065 4.278 4.340 0.006 0.000 0.199 11 Q C 0.967 176.331 176.000 -1.060 0.000 0.950 11 Q CA 0.809 56.186 55.803 -0.710 0.000 0.863 11 Q CB 0.422 28.563 28.738 -0.994 0.000 0.944 11 Q HN 0.570 nan 8.270 nan 0.000 0.465 12 H N -1.819 116.919 119.070 -0.552 0.000 3.170 12 H HA 0.261 4.821 4.556 0.006 0.000 0.264 12 H C 0.037 175.191 175.328 -0.290 0.000 1.113 12 H CA 0.065 55.717 56.048 -0.660 0.000 1.194 12 H CB 0.893 30.017 29.762 -1.063 0.000 1.553 12 H HN 0.090 nan 8.280 nan 0.000 0.538 13 M N 1.329 120.912 119.600 -0.027 0.000 2.205 13 M HA 0.223 4.707 4.480 0.006 0.000 0.344 13 M C -0.553 175.797 176.300 0.084 0.000 1.085 13 M CA -0.369 54.969 55.300 0.064 0.000 1.001 13 M CB 1.820 34.471 32.600 0.086 0.000 1.626 13 M HN -0.043 nan 8.290 nan 0.000 0.442 14 D N 1.252 121.668 120.400 0.026 0.000 2.429 14 D HA 0.316 4.959 4.640 0.006 0.000 0.255 14 D C -0.073 176.251 176.300 0.039 0.000 1.257 14 D CA -0.066 53.923 54.000 -0.018 0.000 0.890 14 D CB 0.817 41.548 40.800 -0.116 0.000 1.267 14 D HN 0.421 nan 8.370 nan 0.000 0.521 15 S N 0.063 115.798 115.700 0.059 0.000 2.603 15 S HA -0.078 4.396 4.470 0.006 0.000 0.220 15 S C 1.882 176.530 174.600 0.081 0.000 0.967 15 S CA 0.578 58.826 58.200 0.081 0.000 0.920 15 S CB 0.079 63.317 63.200 0.064 0.000 0.773 15 S HN 0.553 nan 8.310 nan 0.000 0.529 16 S N 1.453 117.198 115.700 0.075 0.000 2.489 16 S HA 0.000 4.474 4.470 0.006 0.000 0.228 16 S C 0.891 175.533 174.600 0.070 0.000 0.995 16 S CA 0.470 58.705 58.200 0.058 0.000 0.934 16 S CB -0.393 62.829 63.200 0.036 0.000 0.771 16 S HN 0.531 nan 8.310 nan 0.000 0.522 17 T N -1.222 113.404 114.554 0.120 0.000 2.903 17 T HA 0.588 4.941 4.350 0.006 0.000 0.299 17 T C 0.702 175.415 174.700 0.023 0.000 1.093 17 T CA -0.147 61.991 62.100 0.063 0.000 1.002 17 T CB 1.699 70.604 68.868 0.062 0.000 1.127 17 T HN 0.122 nan 8.240 nan 0.000 0.488 18 S N 0.341 115.987 115.700 -0.091 0.000 2.489 18 S HA 0.547 5.021 4.470 0.006 0.000 0.228 18 S C 0.878 175.260 174.600 -0.363 0.000 0.995 18 S CA 0.113 58.238 58.200 -0.126 0.000 0.934 18 S CB -0.474 62.672 63.200 -0.091 0.000 0.771 18 S HN 1.678 nan 8.310 nan 0.000 0.522 19 A N 0.020 122.455 122.820 -0.642 0.000 2.489 19 A HA 0.692 5.016 4.320 0.006 0.000 0.293 19 A C -0.688 176.417 177.584 -0.799 0.000 1.004 19 A CA -0.594 50.852 52.037 -0.984 0.000 0.626 19 A CB -0.269 18.456 19.000 -0.459 0.000 1.345 19 A HN 1.128 nan 8.150 nan 0.000 0.447 20 A N 0.429 122.783 122.820 -0.778 0.000 2.546 20 A HA 0.475 4.799 4.320 0.006 0.000 0.243 20 A C 1.217 178.620 177.584 -0.301 0.000 1.063 20 A CA 0.890 52.515 52.037 -0.687 0.000 0.757 20 A CB 0.095 18.777 19.000 -0.529 0.000 0.991 20 A HN 1.967 nan 8.150 nan 0.000 0.503 21 S N 0.944 116.554 115.700 -0.151 0.000 2.503 21 S HA 0.218 4.692 4.470 0.006 0.000 0.217 21 S C 0.764 175.353 174.600 -0.018 0.000 0.999 21 S CA 0.857 59.019 58.200 -0.064 0.000 0.914 21 S CB -0.426 62.764 63.200 -0.017 0.000 0.782 21 S HN 1.756 nan 8.310 nan 0.000 0.520 22 S N -0.587 115.125 115.700 0.019 0.000 2.636 22 S HA 0.352 4.825 4.470 0.006 0.000 0.268 22 S C 0.693 175.336 174.600 0.072 0.000 1.159 22 S CA 0.142 58.365 58.200 0.038 0.000 0.815 22 S CB 0.710 63.936 63.200 0.043 0.000 1.130 22 S HN 0.270 nan 8.310 nan 0.000 0.471 23 S N 0.515 116.251 115.700 0.060 0.000 2.474 23 S HA -0.055 4.419 4.470 0.006 0.000 0.235 23 S C 0.798 175.458 174.600 0.101 0.000 0.997 23 S CA 1.245 59.491 58.200 0.076 0.000 0.949 23 S CB -1.074 62.159 63.200 0.055 0.000 0.766 23 S HN 0.739 nan 8.310 nan 0.000 0.517 24 N N -0.165 118.591 118.700 0.092 0.000 2.336 24 N HA 0.194 4.937 4.740 0.006 0.000 0.189 24 N C 0.939 176.497 175.510 0.082 0.000 1.113 24 N CA 0.035 53.132 53.050 0.078 0.000 0.858 24 N CB -0.186 38.327 38.487 0.043 0.000 0.970 24 N HN 0.483 nan 8.380 nan 0.000 0.471 25 Y N 0.926 121.222 120.300 -0.005 0.000 2.114 25 Y HA -0.354 4.200 4.550 0.007 0.000 0.282 25 Y C 2.049 177.914 175.900 -0.059 0.000 1.165 25 Y CA 1.526 59.603 58.100 -0.037 0.000 1.148 25 Y CB -0.425 38.020 38.460 -0.025 0.000 0.972 25 Y HN 0.106 nan 8.280 nan 0.000 0.504 26 c N 0.858 119.500 118.600 0.071 0.000 2.429 26 c HA -0.181 4.392 4.570 0.006 0.000 0.277 26 c C 2.513 176.508 174.090 -0.159 0.000 1.262 26 c CA 1.298 57.589 56.329 -0.063 0.000 1.733 26 c CB -1.397 41.187 42.510 0.123 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.483 27 N N 0.765 119.472 118.700 0.012 0.000 2.104 27 N HA -0.150 4.594 4.740 0.006 0.000 0.190 27 N C 1.848 177.316 175.510 -0.070 0.000 1.024 27 N CA 1.351 54.439 53.050 0.062 0.000 0.853 27 N CB -0.543 37.999 38.487 0.092 0.000 1.008 27 N HN 0.650 nan 8.380 nan 0.000 0.424 28 Q N -0.451 119.263 119.800 -0.144 0.000 2.079 28 Q HA 0.017 4.361 4.340 0.006 0.000 0.200 28 Q C 1.856 177.682 176.000 -0.290 0.000 0.974 28 Q CA 0.843 56.532 55.803 -0.189 0.000 0.840 28 Q CB -0.060 28.566 28.738 -0.187 0.000 0.898 28 Q HN 0.378 nan 8.270 nan 0.000 0.430 29 M N -0.234 119.067 119.600 -0.498 0.000 2.200 29 M HA -0.038 4.446 4.480 0.006 0.000 0.265 29 M C 2.024 178.131 176.300 -0.322 0.000 1.066 29 M CA 1.008 55.940 55.300 -0.613 0.000 1.127 29 M CB -0.537 31.297 32.600 -1.277 0.000 1.379 29 M HN 0.232 nan 8.290 nan 0.000 0.420 30 M N -0.123 119.318 119.600 -0.265 0.000 2.279 30 M HA -0.157 4.326 4.480 0.006 0.000 0.264 30 M C 2.012 178.252 176.300 -0.101 0.000 1.062 30 M CA 1.344 56.524 55.300 -0.200 0.000 1.099 30 M CB -1.138 31.126 32.600 -0.559 0.000 1.394 30 M HN 0.285 nan 8.290 nan 0.000 0.426 31 K N 0.287 120.629 120.400 -0.097 0.000 2.098 31 K HA -0.070 4.253 4.320 0.006 0.000 0.203 31 K C 2.049 178.614 176.600 -0.059 0.000 1.051 31 K CA 1.557 57.818 56.287 -0.044 0.000 0.957 31 K CB 0.131 32.611 32.500 -0.034 0.000 0.738 31 K HN 0.330 nan 8.250 nan 0.000 0.447 32 S N 0.390 116.029 115.700 -0.101 0.000 2.453 32 S HA 0.011 4.485 4.470 0.006 0.000 0.231 32 S C 1.569 176.124 174.600 -0.076 0.000 1.005 32 S CA 0.305 58.449 58.200 -0.094 0.000 0.949 32 S CB -0.054 63.069 63.200 -0.130 0.000 0.774 32 S HN 0.198 nan 8.310 nan 0.000 0.510 33 R N 1.734 122.192 120.500 -0.069 0.000 2.335 33 R HA 0.277 4.620 4.340 0.006 0.000 0.223 33 R C -0.104 176.179 176.300 -0.028 0.000 0.940 33 R CA 0.095 56.176 56.100 -0.032 0.000 1.086 33 R CB -1.612 28.710 30.300 0.037 0.000 1.073 33 R HN 0.678 nan 8.270 nan 0.000 0.504 34 N N 0.351 119.037 118.700 -0.024 0.000 2.754 34 N HA -0.174 4.570 4.740 0.006 0.000 0.248 34 N C -0.029 175.479 175.510 -0.003 0.000 1.093 34 N CA 0.124 53.169 53.050 -0.008 0.000 0.699 34 N CB -1.115 37.367 38.487 -0.009 0.000 1.016 34 N HN 0.187 nan 8.380 nan 0.000 0.552 35 L N -0.190 121.028 121.223 -0.008 0.000 2.653 35 L HA 0.126 4.470 4.340 0.006 0.000 0.231 35 L C 1.593 178.498 176.870 0.058 0.000 1.153 35 L CA 0.869 55.705 54.840 -0.008 0.000 0.933 35 L CB -0.014 42.008 42.059 -0.061 0.000 1.175 35 L HN 0.364 nan 8.230 nan 0.000 0.473 36 T N -6.473 108.135 114.554 0.091 0.000 3.170 36 T HA 0.147 4.501 4.350 0.006 0.000 0.288 36 T C 1.451 176.285 174.700 0.223 0.000 0.992 36 T CA -0.522 61.687 62.100 0.182 0.000 0.909 36 T CB 0.334 69.322 68.868 0.200 0.000 1.133 36 T HN -0.146 nan 8.240 nan 0.000 0.530 37 K N 2.477 122.959 120.400 0.137 0.000 1.988 37 K HA -0.125 4.199 4.320 0.006 0.000 0.221 37 K C 1.311 178.040 176.600 0.215 0.000 1.053 37 K CA 2.106 58.477 56.287 0.140 0.000 0.959 37 K CB -0.419 32.119 32.500 0.064 0.000 0.728 37 K HN 0.466 nan 8.250 nan 0.000 0.447 38 D N -0.409 120.021 120.400 0.050 0.000 2.380 38 D HA 0.060 4.704 4.640 0.006 0.000 0.212 38 D C 0.621 176.502 176.300 -0.699 0.000 1.021 38 D CA 0.391 54.293 54.000 -0.162 0.000 0.884 38 D CB 0.766 41.489 40.800 -0.128 0.000 1.001 38 D HN 0.120 nan 8.370 nan 0.000 0.506 39 R N -0.738 119.548 120.500 -0.357 0.000 2.781 39 R HA 0.459 4.802 4.340 0.006 0.000 0.269 39 R C -1.184 175.139 176.300 0.038 0.000 1.025 39 R CA -0.703 55.183 56.100 -0.357 0.000 0.914 39 R CB 1.600 31.755 30.300 -0.241 0.000 1.236 39 R HN -0.082 nan 8.270 nan 0.000 0.465 40 c N 1.807 120.474 118.600 0.113 0.000 2.303 40 c HA 0.258 4.831 4.570 0.006 0.000 0.341 40 c C 0.620 174.801 174.090 0.150 0.000 1.244 40 c CA -0.658 55.785 56.329 0.189 0.000 1.765 40 c CB -0.190 42.398 42.510 0.130 0.000 2.379 40 c HN 0.608 nan 8.230 nan 0.000 0.530 41 K N 5.604 126.115 120.400 0.184 0.000 2.447 41 K HA 0.072 4.395 4.320 0.006 0.000 0.281 41 K C -1.076 175.646 176.600 0.203 0.000 1.031 41 K CA -0.722 55.639 56.287 0.123 0.000 1.019 41 K CB 0.863 33.397 32.500 0.055 0.000 0.918 41 K HN 0.436 nan 8.250 nan 0.000 0.476 42 P HA -0.089 nan 4.420 nan 0.000 0.216 42 P C -0.220 177.181 177.300 0.168 0.000 1.153 42 P CA 0.693 63.865 63.100 0.120 0.000 0.844 42 P CB 0.327 32.062 31.700 0.057 0.000 0.787 43 V N -0.045 119.940 119.914 0.117 0.000 2.760 43 V HA 0.507 4.631 4.120 0.006 0.000 0.309 43 V C -0.821 175.280 176.094 0.011 0.000 1.077 43 V CA -0.560 61.792 62.300 0.087 0.000 0.910 43 V CB 1.775 33.636 31.823 0.063 0.000 1.008 43 V HN 0.049 nan 8.190 nan 0.000 0.424 44 N N 1.195 119.857 118.700 -0.062 0.000 2.452 44 N HA 0.501 5.244 4.740 0.006 0.000 0.277 44 N C -1.188 174.111 175.510 -0.352 0.000 1.078 44 N CA -0.261 52.651 53.050 -0.229 0.000 0.947 44 N CB 2.238 40.492 38.487 -0.388 0.000 1.655 44 N HN 0.623 nan 8.380 nan 0.000 0.490 45 T N 2.850 117.120 114.554 -0.474 0.000 2.794 45 T HA 0.508 4.862 4.350 0.006 0.000 0.280 45 T C -0.851 173.442 174.700 -0.677 0.000 0.987 45 T CA -0.085 61.666 62.100 -0.582 0.000 0.993 45 T CB 0.179 68.447 68.868 -1.001 0.000 0.939 45 T HN 0.241 nan 8.240 nan 0.000 0.449 46 F N 1.650 121.451 119.950 -0.249 0.000 2.443 46 F HA 0.547 5.077 4.527 0.005 0.000 0.335 46 F C 0.086 175.696 175.800 -0.318 0.000 1.104 46 F CA -1.017 56.828 58.000 -0.258 0.000 1.013 46 F CB 1.419 40.311 39.000 -0.180 0.000 1.136 46 F HN 0.172 nan 8.300 nan 0.000 0.470 47 V N 3.482 123.351 119.914 -0.074 0.000 2.370 47 V HA 0.210 4.333 4.120 0.006 0.000 0.283 47 V C -0.074 175.963 176.094 -0.095 0.000 1.023 47 V CA -0.777 61.506 62.300 -0.028 0.000 0.857 47 V CB 0.872 32.766 31.823 0.118 0.000 0.985 47 V HN 0.646 nan 8.190 nan 0.000 0.443 48 H N 4.456 123.578 119.070 0.087 0.000 2.553 48 H HA 0.473 5.033 4.556 0.006 0.000 0.222 48 H C -0.251 175.107 175.328 0.050 0.000 1.779 48 H CA -0.166 55.913 56.048 0.052 0.000 1.241 48 H CB 0.375 30.137 29.762 0.000 0.000 1.647 48 H HN 0.634 nan 8.280 nan 0.000 0.523 49 E N 0.610 120.892 120.200 0.138 0.000 2.456 49 E HA 0.191 4.544 4.350 0.006 0.000 0.276 49 E C -0.094 176.562 176.600 0.094 0.000 0.981 49 E CA -0.773 55.693 56.400 0.108 0.000 0.814 49 E CB 1.684 31.445 29.700 0.103 0.000 1.382 49 E HN 0.353 nan 8.360 nan 0.000 0.459 50 S N 0.073 115.819 115.700 0.076 0.000 2.584 50 S HA 0.028 4.501 4.470 0.006 0.000 0.270 50 S C 1.216 175.862 174.600 0.077 0.000 1.346 50 S CA -0.483 57.757 58.200 0.067 0.000 1.018 50 S CB 0.570 63.801 63.200 0.051 0.000 0.899 50 S HN 0.545 nan 8.310 nan 0.000 0.542 51 L N 2.218 123.486 121.223 0.074 0.000 2.083 51 L HA 0.028 4.372 4.340 0.006 0.000 0.209 51 L C 2.536 179.442 176.870 0.061 0.000 1.083 51 L CA 2.350 57.242 54.840 0.086 0.000 0.752 51 L CB -1.577 40.527 42.059 0.076 0.000 0.899 51 L HN 0.942 nan 8.230 nan 0.000 0.433 52 A N -0.764 122.082 122.820 0.043 0.000 1.902 52 A HA -0.227 4.096 4.320 0.006 0.000 0.217 52 A C 1.992 179.590 177.584 0.023 0.000 1.181 52 A CA 1.922 53.974 52.037 0.026 0.000 0.623 52 A CB -0.864 18.149 19.000 0.023 0.000 0.818 52 A HN 0.524 nan 8.150 nan 0.000 0.443 53 D N -0.085 120.338 120.400 0.037 0.000 2.144 53 D HA -0.008 4.635 4.640 0.006 0.000 0.199 53 D C 2.185 178.505 176.300 0.034 0.000 0.984 53 D CA 1.429 55.450 54.000 0.036 0.000 0.834 53 D CB -0.346 40.485 40.800 0.051 0.000 0.955 53 D HN 0.430 nan 8.370 nan 0.000 0.465 54 A N 0.563 123.420 122.820 0.061 0.000 1.898 54 A HA -0.194 4.130 4.320 0.006 0.000 0.216 54 A C 2.086 179.659 177.584 -0.020 0.000 1.181 54 A CA 1.231 53.313 52.037 0.074 0.000 0.620 54 A CB -0.555 18.559 19.000 0.191 0.000 0.819 54 A HN 0.192 nan 8.150 nan 0.000 0.442 55 Q N -0.515 119.265 119.800 -0.032 0.000 2.170 55 Q HA -0.074 4.269 4.340 0.006 0.000 0.203 55 Q C 2.254 178.185 176.000 -0.116 0.000 0.976 55 Q CA 1.253 56.996 55.803 -0.100 0.000 0.858 55 Q CB -0.398 28.300 28.738 -0.066 0.000 0.907 55 Q HN 0.677 nan 8.270 nan 0.000 0.433 56 A N 0.383 123.159 122.820 -0.074 0.000 2.125 56 A HA -0.104 4.220 4.320 0.006 0.000 0.219 56 A C 2.218 179.720 177.584 -0.136 0.000 1.156 56 A CA 0.880 52.869 52.037 -0.081 0.000 0.671 56 A CB -0.434 18.544 19.000 -0.037 0.000 0.794 56 A HN 0.213 nan 8.150 nan 0.000 0.459 57 V N -0.925 118.905 119.914 -0.140 0.000 2.594 57 V HA -0.304 3.819 4.120 0.006 0.000 0.253 57 V C 2.326 178.267 176.094 -0.255 0.000 1.069 57 V CA 1.820 64.019 62.300 -0.168 0.000 1.082 57 V CB -1.106 30.657 31.823 -0.101 0.000 0.680 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.783 119.167 118.600 -0.360 0.000 2.443 58 c HA -0.037 4.536 4.570 0.006 0.000 0.290 58 c C 2.409 176.066 174.090 -0.722 0.000 1.476 58 c CA 1.109 57.023 56.329 -0.692 0.000 1.772 58 c CB -1.568 40.611 42.510 -0.551 0.000 1.714 58 c HN 0.734 nan 8.230 nan 0.000 0.562 59 S N -1.626 113.859 115.700 -0.358 0.000 2.663 59 S HA 0.228 4.701 4.470 0.006 0.000 0.243 59 S C 0.350 174.883 174.600 -0.112 0.000 1.009 59 S CA -0.395 57.690 58.200 -0.192 0.000 0.988 59 S CB 0.026 63.172 63.200 -0.091 0.000 0.896 59 S HN 0.694 nan 8.310 nan 0.000 0.502 60 Q N 1.117 120.801 119.800 -0.193 0.000 3.060 60 Q HA 0.427 4.771 4.340 0.006 0.000 0.211 60 Q C -0.525 175.442 176.000 -0.055 0.000 1.164 60 Q CA -0.756 54.762 55.803 -0.475 0.000 0.373 60 Q CB 0.108 28.268 28.738 -0.964 0.000 5.666 60 Q HN 0.127 nan 8.270 nan 0.000 0.318 61 K N 2.181 122.521 120.400 -0.100 0.000 2.338 61 K HA 0.059 4.383 4.320 0.006 0.000 0.290 61 K C -0.653 175.958 176.600 0.018 0.000 1.069 61 K CA 0.227 56.596 56.287 0.138 0.000 0.941 61 K CB -0.077 32.533 32.500 0.183 0.000 1.023 61 K HN 0.368 nan 8.250 nan 0.000 0.477 62 N N 3.822 122.485 118.700 -0.061 0.000 2.452 62 N HA 0.173 4.917 4.740 0.006 0.000 0.266 62 N C -0.753 174.589 175.510 -0.280 0.000 1.175 62 N CA -0.304 52.478 53.050 -0.448 0.000 0.945 62 N CB 0.494 38.811 38.487 -0.283 0.000 1.063 62 N HN 0.344 nan 8.380 nan 0.000 0.472 63 V N 0.476 120.190 119.914 -0.332 0.000 3.130 63 V HA 0.800 4.924 4.120 0.006 0.000 0.310 63 V C -0.098 175.886 176.094 -0.183 0.000 1.158 63 V CA -1.228 60.958 62.300 -0.191 0.000 1.029 63 V CB 0.994 32.735 31.823 -0.136 0.000 1.057 63 V HN 0.680 nan 8.190 nan 0.000 0.436 64 A N 0.882 123.630 122.820 -0.120 0.000 2.407 64 A HA 0.577 4.900 4.320 0.006 0.000 0.248 64 A C 0.423 177.952 177.584 -0.092 0.000 1.082 64 A CA -0.039 51.941 52.037 -0.096 0.000 0.785 64 A CB -0.117 18.843 19.000 -0.066 0.000 1.020 64 A HN 1.214 nan 8.150 nan 0.000 0.489 65 c N 1.160 119.713 118.600 -0.078 0.000 2.500 65 c HA 0.272 4.845 4.570 0.006 0.000 0.367 65 c C 1.988 176.046 174.090 -0.053 0.000 1.283 65 c CA -0.557 55.731 56.329 -0.068 0.000 2.456 65 c CB 0.567 43.044 42.510 -0.054 0.000 2.457 65 c HN 1.054 nan 8.230 nan 0.000 0.632 66 K N 1.553 121.924 120.400 -0.048 0.000 2.152 66 K HA -0.167 4.156 4.320 0.006 0.000 0.206 66 K C 1.515 178.096 176.600 -0.032 0.000 1.048 66 K CA 1.914 58.180 56.287 -0.036 0.000 0.933 66 K CB -0.168 32.315 32.500 -0.028 0.000 0.721 66 K HN 0.769 nan 8.250 nan 0.000 0.447 67 N N -0.343 118.335 118.700 -0.036 0.000 2.521 67 N HA -0.024 4.720 4.740 0.006 0.000 0.188 67 N C 0.949 176.443 175.510 -0.027 0.000 1.146 67 N CA 1.083 54.114 53.050 -0.032 0.000 0.893 67 N CB 0.436 38.900 38.487 -0.039 0.000 0.975 67 N HN 0.252 nan 8.380 nan 0.000 0.451 68 G N -1.008 107.774 108.800 -0.030 0.000 2.195 68 G HA2 -0.293 3.671 3.960 0.006 0.000 0.246 68 G HA3 -0.293 3.671 3.960 0.006 0.000 0.246 68 G C -0.171 174.713 174.900 -0.026 0.000 0.984 68 G CA 0.135 45.219 45.100 -0.027 0.000 0.633 68 G HN 0.497 nan 8.290 nan 0.000 0.525 69 Q N 0.137 119.922 119.800 -0.024 0.000 2.492 69 Q HA 0.451 4.795 4.340 0.006 0.000 0.238 69 Q C 1.410 177.392 176.000 -0.031 0.000 1.045 69 Q CA 0.847 56.641 55.803 -0.016 0.000 0.934 69 Q CB 0.529 29.266 28.738 -0.002 0.000 1.276 69 Q HN 0.501 nan 8.270 nan 0.000 0.521 70 T N -2.410 112.129 114.554 -0.024 0.000 3.215 70 T HA 0.067 4.420 4.350 0.006 0.000 0.271 70 T C 0.311 174.973 174.700 -0.064 0.000 1.012 70 T CA -0.468 61.600 62.100 -0.053 0.000 0.899 70 T CB -0.163 68.682 68.868 -0.038 0.000 1.089 70 T HN 0.590 nan 8.240 nan 0.000 0.552 71 N N 0.427 119.118 118.700 -0.015 0.000 2.380 71 N HA 0.177 4.920 4.740 0.006 0.000 0.255 71 N C -0.486 175.035 175.510 0.018 0.000 1.158 71 N CA -0.466 52.632 53.050 0.080 0.000 0.878 71 N CB -0.707 37.887 38.487 0.178 0.000 1.138 71 N HN 0.279 nan 8.380 nan 0.000 0.509 72 c N 0.593 119.073 118.600 -0.200 0.000 2.365 72 c HA 0.589 5.162 4.570 0.006 0.000 0.349 72 c C -0.726 173.061 174.090 -0.506 0.000 1.191 72 c CA -0.369 55.852 56.329 -0.179 0.000 2.114 72 c CB -0.189 42.236 42.510 -0.141 0.000 2.367 72 c HN 0.417 nan 8.230 nan 0.000 0.530 73 Y N 0.809 121.047 120.300 -0.104 0.000 2.442 73 Y HA 0.492 5.045 4.550 0.006 0.000 0.344 73 Y C -0.044 175.780 175.900 -0.126 0.000 0.976 73 Y CA -0.473 57.564 58.100 -0.106 0.000 1.040 73 Y CB 1.238 39.626 38.460 -0.120 0.000 1.228 73 Y HN 0.604 nan 8.280 nan 0.000 0.451 74 Q N 2.164 121.962 119.800 -0.003 0.000 2.307 74 Q HA 0.476 4.820 4.340 0.006 0.000 0.262 74 Q C -0.633 175.360 176.000 -0.012 0.000 0.961 74 Q CA -0.864 54.928 55.803 -0.018 0.000 0.882 74 Q CB 1.204 29.918 28.738 -0.039 0.000 1.264 74 Q HN 0.800 nan 8.270 nan 0.000 0.446 75 S N 3.372 119.091 115.700 0.032 0.000 2.552 75 S HA -0.007 4.467 4.470 0.006 0.000 0.289 75 S C 0.418 175.143 174.600 0.209 0.000 1.304 75 S CA -0.252 57.973 58.200 0.042 0.000 1.063 75 S CB 0.295 63.550 63.200 0.092 0.000 0.848 75 S HN 0.658 nan 8.310 nan 0.000 0.499 76 Y N 2.324 122.717 120.300 0.154 0.000 2.274 76 Y HA 0.009 4.563 4.550 0.006 0.000 0.290 76 Y C 1.851 177.908 175.900 0.262 0.000 1.145 76 Y CA 0.635 58.830 58.100 0.158 0.000 1.203 76 Y CB -1.034 37.483 38.460 0.095 0.000 0.984 76 Y HN 0.881 nan 8.280 nan 0.000 0.533 77 S N -0.824 115.081 115.700 0.341 0.000 2.681 77 S HA 0.505 4.978 4.470 0.006 0.000 0.299 77 S C 0.132 174.687 174.600 -0.075 0.000 1.113 77 S CA -0.553 57.743 58.200 0.161 0.000 1.013 77 S CB 1.759 65.021 63.200 0.104 0.000 1.076 77 S HN 0.237 nan 8.310 nan 0.000 0.534 78 T N -0.217 114.158 114.554 -0.299 0.000 2.899 78 T HA 0.583 4.936 4.350 0.006 0.000 0.295 78 T C -0.091 174.548 174.700 -0.101 0.000 1.033 78 T CA -0.570 61.314 62.100 -0.360 0.000 1.084 78 T CB -0.058 68.617 68.868 -0.323 0.000 0.979 78 T HN 0.691 nan 8.240 nan 0.000 0.532 79 M N 1.577 121.153 119.600 -0.040 0.000 2.572 79 M HA 0.390 4.874 4.480 0.006 0.000 0.299 79 M C 0.042 176.377 176.300 0.059 0.000 1.205 79 M CA -0.924 54.398 55.300 0.035 0.000 0.876 79 M CB 2.655 35.304 32.600 0.082 0.000 1.728 79 M HN 0.754 nan 8.290 nan 0.000 0.458 80 S N 2.993 118.743 115.700 0.084 0.000 2.505 80 S HA 0.615 5.089 4.470 0.006 0.000 0.276 80 S C -0.663 174.069 174.600 0.219 0.000 1.274 80 S CA -0.582 57.681 58.200 0.107 0.000 1.053 80 S CB -0.221 63.021 63.200 0.069 0.000 0.919 80 S HN 0.554 nan 8.310 nan 0.000 0.490 81 I N 1.671 122.365 120.570 0.206 0.000 3.074 81 I HA 0.726 4.899 4.170 0.006 0.000 0.310 81 I C -1.012 175.225 176.117 0.201 0.000 1.153 81 I CA -0.762 60.665 61.300 0.211 0.000 0.993 81 I CB 2.492 40.570 38.000 0.131 0.000 1.237 81 I HN 0.371 nan 8.210 nan 0.000 0.443 82 T N 1.960 116.616 114.554 0.171 0.000 2.881 82 T HA 0.318 4.672 4.350 0.006 0.000 0.291 82 T C -1.189 173.594 174.700 0.140 0.000 0.990 82 T CA -0.200 62.000 62.100 0.167 0.000 0.976 82 T CB 1.250 70.246 68.868 0.214 0.000 0.970 82 T HN 0.708 nan 8.240 nan 0.000 0.438 83 D N 1.390 121.850 120.400 0.101 0.000 2.210 83 D HA 0.462 5.106 4.640 0.006 0.000 0.249 83 D C -0.746 175.628 176.300 0.124 0.000 1.078 83 D CA -0.325 53.714 54.000 0.066 0.000 0.875 83 D CB 0.668 41.503 40.800 0.058 0.000 1.175 83 D HN 0.498 nan 8.370 nan 0.000 0.440 84 c N 4.655 123.319 118.600 0.106 0.000 2.319 84 c HA 0.643 5.216 4.570 0.006 0.000 0.323 84 c C -0.109 174.113 174.090 0.220 0.000 1.277 84 c CA -0.787 55.637 56.329 0.159 0.000 1.517 84 c CB 0.097 42.633 42.510 0.043 0.000 2.206 84 c HN 0.526 nan 8.230 nan 0.000 0.486 85 R N 1.826 122.517 120.500 0.319 0.000 2.621 85 R HA 0.363 4.706 4.340 0.006 0.000 0.284 85 R C -0.754 175.661 176.300 0.192 0.000 0.998 85 R CA -0.611 55.643 56.100 0.257 0.000 0.895 85 R CB 2.010 32.388 30.300 0.130 0.000 1.195 85 R HN 0.737 nan 8.270 nan 0.000 0.450 86 E N 1.671 121.872 120.200 0.002 0.000 2.413 86 E HA -0.004 4.350 4.350 0.006 0.000 0.263 86 E C 0.340 176.870 176.600 -0.116 0.000 1.015 86 E CA 0.453 56.687 56.400 -0.276 0.000 0.916 86 E CB 0.798 30.341 29.700 -0.262 0.000 0.947 86 E HN 0.521 nan 8.360 nan 0.000 0.440 87 T N -0.818 113.658 114.554 -0.131 0.000 2.852 87 T HA 0.305 4.658 4.350 0.006 0.000 0.281 87 T C 1.310 175.974 174.700 -0.060 0.000 0.993 87 T CA -0.381 61.684 62.100 -0.058 0.000 0.933 87 T CB 1.236 70.081 68.868 -0.039 0.000 1.187 87 T HN 0.459 nan 8.240 nan 0.000 0.559 88 G N 0.138 108.918 108.800 -0.034 0.000 2.421 88 G HA2 -0.113 3.851 3.960 0.006 0.000 0.217 88 G HA3 -0.113 3.851 3.960 0.006 0.000 0.217 88 G C 1.604 176.484 174.900 -0.034 0.000 1.143 88 G CA 0.751 45.833 45.100 -0.029 0.000 0.784 88 G HN 0.938 nan 8.290 nan 0.000 0.541 89 S N -0.396 115.282 115.700 -0.037 0.000 2.603 89 S HA 0.232 4.705 4.470 0.006 0.000 0.220 89 S C 1.095 175.665 174.600 -0.050 0.000 0.967 89 S CA 0.379 58.558 58.200 -0.035 0.000 0.920 89 S CB -0.032 63.152 63.200 -0.027 0.000 0.773 89 S HN 0.156 nan 8.310 nan 0.000 0.529 90 S N 1.765 117.418 115.700 -0.077 0.000 2.528 90 S HA 0.425 4.898 4.470 0.006 0.000 0.277 90 S C -0.522 174.041 174.600 -0.062 0.000 1.297 90 S CA -0.440 57.696 58.200 -0.107 0.000 1.052 90 S CB 0.283 63.360 63.200 -0.205 0.000 0.917 90 S HN 0.589 nan 8.310 nan 0.000 0.492 91 K N 4.153 124.530 120.400 -0.039 0.000 2.606 91 K HA 0.109 4.432 4.320 0.006 0.000 0.259 91 K C -1.621 174.999 176.600 0.033 0.000 1.001 91 K CA -0.661 55.630 56.287 0.008 0.000 0.881 91 K CB 0.791 33.293 32.500 0.002 0.000 1.288 91 K HN 0.721 nan 8.250 nan 0.000 0.452 92 Y N 5.812 126.096 120.300 -0.028 0.000 2.811 92 Y HA 0.022 4.571 4.550 -0.000 0.000 0.334 92 Y C -1.433 174.461 175.900 -0.009 0.000 1.247 92 Y CA -0.377 57.716 58.100 -0.012 0.000 1.526 92 Y CB 0.813 39.270 38.460 -0.005 0.000 1.284 92 Y HN 0.473 nan 8.280 nan 0.000 0.586 93 P HA 0.100 nan 4.420 nan 0.000 0.253 93 P C -1.271 175.786 177.300 -0.405 0.000 1.459 93 P CA 0.274 62.733 63.100 -1.069 0.000 0.908 93 P CB -0.187 30.904 31.700 -1.016 0.000 1.470 94 N N -0.068 118.509 118.700 -0.205 0.000 3.114 94 N HA 0.165 4.908 4.740 0.006 0.000 0.289 94 N C -0.267 175.204 175.510 -0.065 0.000 1.519 94 N CA -0.466 52.520 53.050 -0.108 0.000 1.026 94 N CB 0.017 38.456 38.487 -0.080 0.000 1.306 94 N HN 0.088 nan 8.380 nan 0.000 0.495 95 c N 1.233 119.812 118.600 -0.035 0.000 2.689 95 c HA 0.592 5.165 4.570 0.006 0.000 0.409 95 c C 0.982 175.027 174.090 -0.075 0.000 1.293 95 c CA -0.499 55.803 56.329 -0.045 0.000 2.136 95 c CB -0.637 41.934 42.510 0.100 0.000 2.719 95 c HN 0.587 nan 8.230 nan 0.000 0.644 96 A N 2.105 124.770 122.820 -0.257 0.000 2.459 96 A HA 0.750 5.073 4.320 0.006 0.000 0.296 96 A C -1.533 175.834 177.584 -0.362 0.000 1.039 96 A CA -0.384 51.561 52.037 -0.154 0.000 0.698 96 A CB 0.693 19.638 19.000 -0.092 0.000 1.261 96 A HN 0.771 nan 8.150 nan 0.000 0.405 97 Y N 0.791 121.109 120.300 0.031 0.000 2.499 97 Y HA 0.574 5.127 4.550 0.005 0.000 0.347 97 Y C 0.321 176.251 175.900 0.051 0.000 0.987 97 Y CA -0.647 57.479 58.100 0.044 0.000 1.044 97 Y CB 2.205 40.699 38.460 0.057 0.000 1.245 97 Y HN 0.709 nan 8.280 nan 0.000 0.461 98 K N 1.199 121.724 120.400 0.208 0.000 2.201 98 K HA 0.449 4.772 4.320 0.006 0.000 0.278 98 K C -1.021 175.688 176.600 0.182 0.000 1.027 98 K CA -0.293 56.083 56.287 0.148 0.000 0.909 98 K CB 0.758 33.318 32.500 0.101 0.000 1.062 98 K HN 0.705 nan 8.250 nan 0.000 0.465 99 T N 3.253 117.900 114.554 0.155 0.000 2.756 99 T HA 0.230 4.583 4.350 0.006 0.000 0.290 99 T C -0.978 173.787 174.700 0.107 0.000 0.985 99 T CA -0.413 61.785 62.100 0.164 0.000 0.955 99 T CB 1.223 70.198 68.868 0.178 0.000 0.930 99 T HN 0.533 nan 8.240 nan 0.000 0.451 100 T N 3.864 118.478 114.554 0.100 0.000 2.864 100 T HA 0.344 4.698 4.350 0.006 0.000 0.310 100 T C -0.260 174.470 174.700 0.051 0.000 1.040 100 T CA -0.721 61.418 62.100 0.065 0.000 0.977 100 T CB 1.388 70.295 68.868 0.065 0.000 0.976 100 T HN 0.460 nan 8.240 nan 0.000 0.459 101 Q N 2.616 122.426 119.800 0.016 0.000 2.259 101 Q HA 0.724 5.067 4.340 0.006 0.000 0.249 101 Q C -0.795 175.210 176.000 0.008 0.000 0.914 101 Q CA -0.236 55.562 55.803 -0.009 0.000 0.904 101 Q CB 0.846 29.540 28.738 -0.074 0.000 1.213 101 Q HN 0.867 nan 8.270 nan 0.000 0.428 102 A N 3.753 126.587 122.820 0.023 0.000 2.581 102 A HA 0.654 4.978 4.320 0.006 0.000 0.290 102 A C -1.599 176.003 177.584 0.031 0.000 1.119 102 A CA -0.947 51.106 52.037 0.027 0.000 0.670 102 A CB 1.423 20.451 19.000 0.045 0.000 1.280 102 A HN 0.769 nan 8.150 nan 0.000 0.425 103 N N 1.339 120.050 118.700 0.019 0.000 2.524 103 N HA 0.497 5.241 4.740 0.006 0.000 0.261 103 N C -1.274 174.230 175.510 -0.010 0.000 0.998 103 N CA -0.420 52.633 53.050 0.004 0.000 0.915 103 N CB 1.616 40.094 38.487 -0.014 0.000 1.187 103 N HN 0.505 nan 8.380 nan 0.000 0.507 104 K N 0.952 121.348 120.400 -0.006 0.000 2.522 104 K HA 0.379 4.703 4.320 0.006 0.000 0.275 104 K C -0.748 175.819 176.600 -0.055 0.000 1.006 104 K CA -0.740 55.538 56.287 -0.014 0.000 0.890 104 K CB 1.057 33.608 32.500 0.085 0.000 1.475 104 K HN 0.465 nan 8.250 nan 0.000 0.441 105 H N 0.519 119.631 119.070 0.070 0.000 2.652 105 H HA 0.330 4.890 4.556 0.006 0.000 0.349 105 H C 0.380 175.736 175.328 0.047 0.000 1.099 105 H CA -0.236 55.847 56.048 0.058 0.000 1.417 105 H CB 0.485 30.274 29.762 0.044 0.000 1.457 105 H HN 0.444 nan 8.280 nan 0.000 0.568 106 I N 0.018 120.669 120.570 0.135 0.000 2.607 106 I HA 0.523 4.696 4.170 0.006 0.000 0.305 106 I C -0.931 175.119 176.117 -0.112 0.000 0.995 106 I CA -1.042 60.261 61.300 0.005 0.000 1.148 106 I CB 1.443 39.492 38.000 0.082 0.000 1.323 106 I HN 0.291 nan 8.210 nan 0.000 0.461 107 I N 5.835 126.207 120.570 -0.330 0.000 2.439 107 I HA 0.458 4.631 4.170 0.006 0.000 0.285 107 I C -0.164 175.720 176.117 -0.389 0.000 1.021 107 I CA -0.482 60.657 61.300 -0.268 0.000 1.091 107 I CB 1.763 39.640 38.000 -0.205 0.000 1.242 107 I HN 0.559 nan 8.210 nan 0.000 0.439 108 V N 2.614 122.396 119.914 -0.219 0.000 2.864 108 V HA 1.009 5.132 4.120 0.006 0.000 0.314 108 V C -0.045 175.999 176.094 -0.083 0.000 1.073 108 V CA -0.950 61.242 62.300 -0.179 0.000 0.956 108 V CB 1.702 33.404 31.823 -0.201 0.000 1.023 108 V HN 0.762 nan 8.190 nan 0.000 0.435 109 A N 1.775 124.562 122.820 -0.054 0.000 2.301 109 A HA 0.775 5.098 4.320 0.006 0.000 0.312 109 A C -0.112 177.387 177.584 -0.143 0.000 1.182 109 A CA -0.328 51.702 52.037 -0.011 0.000 0.826 109 A CB 0.474 19.531 19.000 0.095 0.000 1.134 109 A HN 1.167 nan 8.150 nan 0.000 0.501 110 c N 1.465 119.952 118.600 -0.188 0.000 2.561 110 c HA 0.900 5.474 4.570 0.006 0.000 0.319 110 c C -0.231 173.525 174.090 -0.558 0.000 1.198 110 c CA -0.478 55.514 56.329 -0.561 0.000 1.665 110 c CB 1.005 42.879 42.510 -1.059 0.000 2.258 110 c HN 0.994 nan 8.230 nan 0.000 0.493 111 E N 0.855 120.743 120.200 -0.520 0.000 2.416 111 E HA 0.626 4.980 4.350 0.006 0.000 0.280 111 E C -0.385 176.192 176.600 -0.038 0.000 1.055 111 E CA -0.443 55.873 56.400 -0.140 0.000 0.825 111 E CB 1.243 30.931 29.700 -0.020 0.000 1.312 111 E HN 1.552 nan 8.360 nan 0.000 0.452 112 G N 1.016 109.892 108.800 0.126 0.000 2.631 112 G HA2 -0.047 3.917 3.960 0.006 0.000 0.504 112 G HA3 -0.047 3.917 3.960 0.006 0.000 0.504 112 G C -1.271 173.709 174.900 0.135 0.000 1.306 112 G CA -0.301 44.852 45.100 0.088 0.000 0.897 112 G HN 0.818 nan 8.290 nan 0.000 0.520 113 N N 1.120 119.860 118.700 0.066 0.000 2.549 113 N HA 0.593 5.336 4.740 0.006 0.000 0.281 113 N C -1.454 174.071 175.510 0.025 0.000 1.084 113 N CA -0.918 52.161 53.050 0.049 0.000 0.862 113 N CB 1.226 39.729 38.487 0.026 0.000 1.333 113 N HN 0.756 nan 8.380 nan 0.000 0.523 114 P HA 0.075 nan 4.420 nan 0.000 0.270 114 P C -0.928 176.410 177.300 0.065 0.000 1.223 114 P CA -0.098 63.021 63.100 0.032 0.000 0.785 114 P CB 0.527 32.231 31.700 0.007 0.000 0.923 115 Y N 2.387 122.634 120.300 -0.088 0.000 2.585 115 Y HA 0.332 4.886 4.550 0.006 0.000 0.354 115 Y C 0.237 176.043 175.900 -0.157 0.000 1.024 115 Y CA -0.427 57.602 58.100 -0.118 0.000 1.321 115 Y CB -0.278 38.100 38.460 -0.136 0.000 1.151 115 Y HN 0.248 nan 8.280 nan 0.000 0.525 116 V N 3.817 123.547 119.914 -0.306 0.000 3.141 116 V HA 0.753 4.877 4.120 0.006 0.000 0.312 116 V C -2.931 172.872 176.094 -0.484 0.000 1.157 116 V CA -3.425 58.670 62.300 -0.341 0.000 1.041 116 V CB 1.969 33.669 31.823 -0.206 0.000 1.071 116 V HN 0.431 nan 8.190 nan 0.000 0.441 117 P HA 0.286 nan 4.420 nan 0.000 0.267 117 P C 0.423 177.253 177.300 -0.783 0.000 1.205 117 P CA 0.315 62.881 63.100 -0.889 0.000 0.765 117 P CB 0.971 31.695 31.700 -1.626 0.000 0.828 118 V N -0.286 119.318 119.914 -0.518 0.000 3.451 118 V HA 0.377 4.501 4.120 0.006 0.000 0.288 118 V C 0.002 175.894 176.094 -0.337 0.000 1.502 118 V CA 0.457 62.544 62.300 -0.356 0.000 1.026 118 V CB -0.440 31.142 31.823 -0.401 0.000 0.840 118 V HN 0.456 nan 8.190 nan 0.000 0.437 119 H N -0.221 118.942 119.070 0.155 0.000 3.085 119 H HA 0.458 5.017 4.556 0.005 0.000 0.356 119 H C -1.960 173.531 175.328 0.271 0.000 1.178 119 H CA -0.841 55.374 56.048 0.277 0.000 1.214 119 H CB 2.207 32.037 29.762 0.113 0.000 1.881 119 H HN 0.229 nan 8.280 nan 0.000 0.538 120 F N 2.113 122.178 119.950 0.192 0.000 2.391 120 F HA 0.132 4.663 4.527 0.006 0.000 0.359 120 F C 0.942 176.725 175.800 -0.028 0.000 1.122 120 F CA -0.190 57.778 58.000 -0.054 0.000 1.120 120 F CB 0.650 39.231 39.000 -0.697 0.000 1.142 120 F HN 0.552 nan 8.300 nan 0.000 0.483 121 D N 3.556 123.774 120.400 -0.304 0.000 2.201 121 D HA 0.365 5.008 4.640 0.006 0.000 0.209 121 D C -0.078 176.144 176.300 -0.129 0.000 0.961 121 D CA 1.260 55.170 54.000 -0.151 0.000 0.861 121 D CB 0.446 41.158 40.800 -0.146 0.000 0.997 121 D HN 0.618 nan 8.370 nan 0.000 0.486 122 A N -1.261 121.360 122.820 -0.332 0.000 2.456 122 A HA 0.549 4.873 4.320 0.006 0.000 0.294 122 A C -1.348 176.162 177.584 -0.123 0.000 1.057 122 A CA -0.201 51.789 52.037 -0.077 0.000 0.623 122 A CB 0.471 19.451 19.000 -0.033 0.000 1.338 122 A HN 0.199 nan 8.150 nan 0.000 0.464 123 S N -0.735 115.023 115.700 0.098 0.000 2.568 123 S HA 0.904 5.378 4.470 0.006 0.000 0.293 123 S C -0.718 173.943 174.600 0.102 0.000 1.089 123 S CA -0.331 57.946 58.200 0.128 0.000 0.945 123 S CB 1.508 64.861 63.200 0.255 0.000 1.077 123 S HN 1.745 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.990 119.914 0.127 0.000 2.409 124 V HA 0.000 4.123 4.120 0.006 0.000 0.244 124 V CA 0.000 62.380 62.300 0.133 0.000 1.235 124 V CB 0.000 31.878 31.823 0.091 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556