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 3i6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 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 2.306 122.511 120.200 0.009 0.000 2.384 2 E HA 0.047 4.397 4.350 0.001 0.000 0.266 2 E C -0.132 176.475 176.600 0.013 0.000 1.012 2 E CA -0.056 56.350 56.400 0.010 0.000 0.901 2 E CB 0.765 30.471 29.700 0.010 0.000 0.967 2 E HN 0.513 nan 8.360 nan 0.000 0.435 3 T N 1.270 115.831 114.554 0.012 0.000 2.802 3 T HA 0.230 4.580 4.350 0.001 0.000 0.305 3 T C 1.175 175.882 174.700 0.011 0.000 1.053 3 T CA -0.124 61.982 62.100 0.009 0.000 1.058 3 T CB 1.465 70.336 68.868 0.006 0.000 0.988 3 T HN 0.510 nan 8.240 nan 0.000 0.539 4 A N 1.519 124.337 122.820 -0.003 0.000 1.933 4 A HA 0.216 4.536 4.320 0.001 0.000 0.218 4 A C 2.658 180.244 177.584 0.002 0.000 1.175 4 A CA 1.652 53.678 52.037 -0.019 0.000 0.628 4 A CB -1.483 17.473 19.000 -0.074 0.000 0.814 4 A HN 1.244 nan 8.150 nan 0.000 0.444 5 A N -0.176 122.639 122.820 -0.009 0.000 1.898 5 A HA 0.202 4.523 4.320 0.001 0.000 0.216 5 A C 2.474 180.111 177.584 0.088 0.000 1.181 5 A CA 1.936 53.980 52.037 0.012 0.000 0.620 5 A CB -0.913 18.072 19.000 -0.025 0.000 0.819 5 A HN 1.006 nan 8.150 nan 0.000 0.442 6 A N -0.278 122.576 122.820 0.057 0.000 1.930 6 A HA -0.118 4.202 4.320 0.001 0.000 0.217 6 A C 2.113 179.735 177.584 0.063 0.000 1.175 6 A CA 1.858 53.929 52.037 0.058 0.000 0.627 6 A CB -0.411 18.607 19.000 0.031 0.000 0.815 6 A HN 0.547 nan 8.150 nan 0.000 0.443 7 K N -1.380 119.056 120.400 0.060 0.000 2.057 7 K HA -0.167 4.154 4.320 0.001 0.000 0.207 7 K C 1.781 178.415 176.600 0.057 0.000 1.049 7 K CA 1.646 57.958 56.287 0.041 0.000 0.931 7 K CB -0.336 32.190 32.500 0.043 0.000 0.714 7 K HN 0.403 nan 8.250 nan 0.000 0.440 8 F N 2.248 122.206 119.950 0.013 0.000 2.134 8 F HA -0.168 4.359 4.527 0.000 0.000 0.299 8 F C 1.774 177.616 175.800 0.070 0.000 1.097 8 F CA 1.793 59.851 58.000 0.097 0.000 1.264 8 F CB -0.065 38.982 39.000 0.079 0.000 1.001 8 F HN 0.136 nan 8.300 nan 0.000 0.479 9 E N -0.009 120.331 120.200 0.234 0.000 2.038 9 E HA -0.287 4.063 4.350 0.001 0.000 0.195 9 E C 2.348 178.932 176.600 -0.026 0.000 1.000 9 E CA 1.550 58.024 56.400 0.124 0.000 0.803 9 E CB -0.347 29.431 29.700 0.130 0.000 0.750 9 E HN 0.377 nan 8.360 nan 0.000 0.448 10 R N 0.856 121.332 120.500 -0.040 0.000 2.081 10 R HA -0.183 4.157 4.340 0.001 0.000 0.235 10 R C 2.170 178.382 176.300 -0.146 0.000 1.131 10 R CA 1.666 57.728 56.100 -0.064 0.000 0.960 10 R CB 0.038 30.307 30.300 -0.050 0.000 0.856 10 R HN 0.225 nan 8.270 nan 0.000 0.436 11 Q N -1.512 118.079 119.800 -0.348 0.000 2.245 11 Q HA -0.083 4.257 4.340 0.001 0.000 0.201 11 Q C 0.943 176.307 176.000 -1.060 0.000 0.955 11 Q CA 0.855 56.230 55.803 -0.713 0.000 0.870 11 Q CB 0.398 28.555 28.738 -0.968 0.000 0.945 11 Q HN 0.575 nan 8.270 nan 0.000 0.461 12 H N -2.035 116.708 119.070 -0.545 0.000 3.360 12 H HA 0.253 4.810 4.556 0.001 0.000 0.262 12 H C 0.000 175.138 175.328 -0.318 0.000 1.149 12 H CA 0.020 55.657 56.048 -0.686 0.000 1.181 12 H CB 0.910 30.004 29.762 -1.114 0.000 1.564 12 H HN 0.086 nan 8.280 nan 0.000 0.565 13 M N 1.387 120.963 119.600 -0.039 0.000 2.180 13 M HA 0.219 4.699 4.480 0.001 0.000 0.350 13 M C -0.539 175.808 176.300 0.080 0.000 1.125 13 M CA -0.312 55.020 55.300 0.054 0.000 1.031 13 M CB 1.661 34.305 32.600 0.073 0.000 1.623 13 M HN -0.032 nan 8.290 nan 0.000 0.451 14 D N 1.286 121.692 120.400 0.010 0.000 2.405 14 D HA 0.309 4.949 4.640 0.001 0.000 0.264 14 D C -0.151 176.141 176.300 -0.014 0.000 1.240 14 D CA -0.066 53.900 54.000 -0.056 0.000 0.893 14 D CB 0.815 41.508 40.800 -0.178 0.000 1.198 14 D HN 0.415 nan 8.370 nan 0.000 0.514 15 S N 0.096 115.816 115.700 0.034 0.000 2.603 15 S HA -0.040 4.430 4.470 0.001 0.000 0.220 15 S C 1.669 176.310 174.600 0.068 0.000 0.967 15 S CA 0.376 58.615 58.200 0.064 0.000 0.920 15 S CB 0.098 63.331 63.200 0.055 0.000 0.773 15 S HN 0.518 nan 8.310 nan 0.000 0.529 16 S N 1.057 116.796 115.700 0.065 0.000 2.548 16 S HA 0.090 4.560 4.470 0.001 0.000 0.215 16 S C 0.780 175.425 174.600 0.074 0.000 0.976 16 S CA -0.049 58.183 58.200 0.054 0.000 0.908 16 S CB -0.143 63.074 63.200 0.029 0.000 0.781 16 S HN 0.478 nan 8.310 nan 0.000 0.519 17 T N -0.945 113.689 114.554 0.134 0.000 2.909 17 T HA 0.570 4.921 4.350 0.001 0.000 0.299 17 T C 0.750 175.512 174.700 0.104 0.000 1.073 17 T CA -0.070 62.099 62.100 0.116 0.000 0.999 17 T CB 1.735 70.687 68.868 0.140 0.000 1.098 17 T HN 0.104 nan 8.240 nan 0.000 0.477 18 S N 0.771 116.452 115.700 -0.032 0.000 2.461 18 S HA 0.523 4.993 4.470 0.001 0.000 0.228 18 S C 0.885 175.287 174.600 -0.330 0.000 1.005 18 S CA 0.157 58.303 58.200 -0.089 0.000 0.942 18 S CB -0.422 62.735 63.200 -0.072 0.000 0.776 18 S HN 1.658 nan 8.310 nan 0.000 0.514 19 A N 0.010 122.496 122.820 -0.556 0.000 2.567 19 A HA 0.728 5.049 4.320 0.001 0.000 0.291 19 A C -0.661 176.488 177.584 -0.724 0.000 1.048 19 A CA -0.547 50.966 52.037 -0.874 0.000 0.661 19 A CB 0.004 18.752 19.000 -0.420 0.000 1.288 19 A HN 1.059 nan 8.150 nan 0.000 0.424 20 A N 0.668 123.041 122.820 -0.745 0.000 2.524 20 A HA 0.476 4.796 4.320 0.001 0.000 0.250 20 A C 1.240 178.672 177.584 -0.253 0.000 1.078 20 A CA 0.639 52.328 52.037 -0.580 0.000 0.761 20 A CB -0.334 18.337 19.000 -0.548 0.000 1.012 20 A HN 2.052 nan 8.150 nan 0.000 0.500 21 S N 0.985 116.616 115.700 -0.115 0.000 2.517 21 S HA 0.335 4.806 4.470 0.001 0.000 0.214 21 S C 0.578 175.170 174.600 -0.013 0.000 0.991 21 S CA 0.463 58.631 58.200 -0.054 0.000 0.906 21 S CB -0.435 62.753 63.200 -0.021 0.000 0.789 21 S HN 1.937 nan 8.310 nan 0.000 0.513 22 S N 0.391 116.102 115.700 0.019 0.000 2.611 22 S HA 0.451 4.921 4.470 0.001 0.000 0.268 22 S C 0.586 175.229 174.600 0.072 0.000 1.156 22 S CA -0.014 58.210 58.200 0.039 0.000 0.817 22 S CB 0.792 64.018 63.200 0.044 0.000 1.122 22 S HN 0.383 nan 8.310 nan 0.000 0.466 23 S N 1.026 116.762 115.700 0.060 0.000 2.469 23 S HA -0.071 4.399 4.470 0.001 0.000 0.238 23 S C 0.955 175.616 174.600 0.100 0.000 0.998 23 S CA 0.962 59.208 58.200 0.076 0.000 0.957 23 S CB -0.795 62.437 63.200 0.055 0.000 0.764 23 S HN 0.683 nan 8.310 nan 0.000 0.514 24 N N 0.353 119.108 118.700 0.091 0.000 2.398 24 N HA 0.098 4.839 4.740 0.001 0.000 0.188 24 N C 0.953 176.511 175.510 0.080 0.000 1.122 24 N CA 0.277 53.374 53.050 0.077 0.000 0.866 24 N CB -0.415 38.098 38.487 0.043 0.000 0.970 24 N HN 0.608 nan 8.380 nan 0.000 0.462 25 Y N 1.344 121.640 120.300 -0.006 0.000 2.081 25 Y HA -0.349 4.202 4.550 0.002 0.000 0.280 25 Y C 2.307 178.168 175.900 -0.065 0.000 1.163 25 Y CA 1.670 59.747 58.100 -0.039 0.000 1.135 25 Y CB -0.466 37.980 38.460 -0.023 0.000 0.970 25 Y HN 0.045 nan 8.280 nan 0.000 0.498 26 c N 0.742 119.389 118.600 0.077 0.000 2.453 26 c HA -0.176 4.395 4.570 0.001 0.000 0.277 26 c C 2.508 176.515 174.090 -0.138 0.000 1.262 26 c CA 1.241 57.544 56.329 -0.045 0.000 1.718 26 c CB -1.404 41.184 42.510 0.132 0.000 2.031 26 c HN 0.647 nan 8.230 nan 0.000 0.480 27 N N 0.864 119.582 118.700 0.030 0.000 2.094 27 N HA -0.179 4.561 4.740 0.001 0.000 0.191 27 N C 1.747 177.223 175.510 -0.057 0.000 1.023 27 N CA 1.527 54.623 53.050 0.076 0.000 0.857 27 N CB -0.558 37.986 38.487 0.095 0.000 1.013 27 N HN 0.666 nan 8.380 nan 0.000 0.426 28 Q N -0.597 119.119 119.800 -0.141 0.000 2.046 28 Q HA 0.056 4.396 4.340 0.001 0.000 0.200 28 Q C 1.933 177.760 176.000 -0.289 0.000 0.975 28 Q CA 0.929 56.618 55.803 -0.190 0.000 0.836 28 Q CB -0.011 28.608 28.738 -0.198 0.000 0.896 28 Q HN 0.298 nan 8.270 nan 0.000 0.428 29 M N -0.306 118.994 119.600 -0.499 0.000 2.200 29 M HA -0.055 4.426 4.480 0.001 0.000 0.265 29 M C 2.035 178.143 176.300 -0.319 0.000 1.066 29 M CA 1.155 56.081 55.300 -0.623 0.000 1.127 29 M CB -0.498 31.325 32.600 -1.295 0.000 1.379 29 M HN 0.307 nan 8.290 nan 0.000 0.420 30 M N -0.128 119.324 119.600 -0.247 0.000 2.159 30 M HA -0.185 4.296 4.480 0.001 0.000 0.263 30 M C 2.055 178.307 176.300 -0.080 0.000 1.063 30 M CA 1.471 56.669 55.300 -0.170 0.000 1.110 30 M CB -1.271 31.039 32.600 -0.484 0.000 1.374 30 M HN 0.275 nan 8.290 nan 0.000 0.411 31 K N 0.486 120.842 120.400 -0.073 0.000 2.031 31 K HA -0.110 4.210 4.320 0.001 0.000 0.205 31 K C 2.136 178.707 176.600 -0.048 0.000 1.049 31 K CA 1.826 58.096 56.287 -0.028 0.000 0.939 31 K CB 0.057 32.544 32.500 -0.023 0.000 0.717 31 K HN 0.355 nan 8.250 nan 0.000 0.438 32 S N 0.322 115.967 115.700 -0.092 0.000 2.428 32 S HA -0.005 4.465 4.470 0.001 0.000 0.230 32 S C 1.602 176.159 174.600 -0.072 0.000 1.014 32 S CA 0.350 58.497 58.200 -0.088 0.000 0.957 32 S CB -0.097 63.029 63.200 -0.125 0.000 0.784 32 S HN 0.211 nan 8.310 nan 0.000 0.499 33 R N 1.880 122.340 120.500 -0.068 0.000 2.335 33 R HA 0.255 4.595 4.340 0.001 0.000 0.223 33 R C -0.159 176.125 176.300 -0.027 0.000 0.940 33 R CA 0.125 56.206 56.100 -0.032 0.000 1.086 33 R CB -1.717 28.602 30.300 0.032 0.000 1.073 33 R HN 0.687 nan 8.270 nan 0.000 0.504 34 N N 0.395 119.081 118.700 -0.023 0.000 2.758 34 N HA -0.173 4.567 4.740 0.001 0.000 0.248 34 N C -0.035 175.471 175.510 -0.006 0.000 1.076 34 N CA 0.120 53.165 53.050 -0.008 0.000 0.696 34 N CB -1.076 37.405 38.487 -0.009 0.000 0.979 34 N HN 0.200 nan 8.380 nan 0.000 0.550 35 L N -0.451 120.768 121.223 -0.006 0.000 2.667 35 L HA 0.143 4.484 4.340 0.001 0.000 0.232 35 L C 1.416 178.319 176.870 0.054 0.000 1.138 35 L CA 0.726 55.561 54.840 -0.008 0.000 0.921 35 L CB 0.153 42.178 42.059 -0.057 0.000 1.180 35 L HN 0.359 nan 8.230 nan 0.000 0.487 36 T N -5.288 109.319 114.554 0.088 0.000 3.339 36 T HA 0.113 4.463 4.350 0.001 0.000 0.292 36 T C 1.122 175.948 174.700 0.210 0.000 1.012 36 T CA -0.446 61.758 62.100 0.174 0.000 0.937 36 T CB 0.489 69.484 68.868 0.211 0.000 1.164 36 T HN 0.047 nan 8.240 nan 0.000 0.509 37 K N 1.510 121.985 120.400 0.126 0.000 1.973 37 K HA -0.092 4.228 4.320 0.001 0.000 0.210 37 K C 1.087 177.797 176.600 0.184 0.000 1.045 37 K CA 1.959 58.324 56.287 0.130 0.000 0.937 37 K CB 0.044 32.579 32.500 0.058 0.000 0.721 37 K HN 0.201 nan 8.250 nan 0.000 0.438 38 D N -0.263 120.142 120.400 0.008 0.000 2.423 38 D HA 0.040 4.680 4.640 0.001 0.000 0.212 38 D C 0.146 175.983 176.300 -0.770 0.000 1.060 38 D CA 0.301 54.186 54.000 -0.191 0.000 0.872 38 D CB 0.613 41.337 40.800 -0.126 0.000 1.012 38 D HN 0.335 nan 8.370 nan 0.000 0.503 39 R N -1.117 119.076 120.500 -0.511 0.000 2.712 39 R HA 0.457 4.798 4.340 0.001 0.000 0.272 39 R C -1.343 174.917 176.300 -0.066 0.000 1.032 39 R CA -0.744 55.034 56.100 -0.536 0.000 0.874 39 R CB 0.381 30.476 30.300 -0.343 0.000 1.256 39 R HN -0.193 nan 8.270 nan 0.000 0.468 40 c N 1.716 120.349 118.600 0.055 0.000 2.464 40 c HA 0.268 4.838 4.570 0.001 0.000 0.370 40 c C 0.576 174.744 174.090 0.130 0.000 1.267 40 c CA -0.406 56.020 56.329 0.161 0.000 1.781 40 c CB -0.324 42.252 42.510 0.111 0.000 2.431 40 c HN 0.713 nan 8.230 nan 0.000 0.556 41 K N 4.638 125.138 120.400 0.166 0.000 2.447 41 K HA 0.056 4.376 4.320 0.001 0.000 0.281 41 K C -1.521 175.199 176.600 0.200 0.000 1.031 41 K CA -0.696 55.662 56.287 0.118 0.000 1.019 41 K CB 0.726 33.257 32.500 0.052 0.000 0.918 41 K HN 0.362 nan 8.250 nan 0.000 0.476 42 P HA -0.108 nan 4.420 nan 0.000 0.216 42 P C -0.541 176.865 177.300 0.177 0.000 1.153 42 P CA 0.605 63.779 63.100 0.122 0.000 0.848 42 P CB 0.336 32.072 31.700 0.059 0.000 0.787 43 V N -0.808 119.179 119.914 0.122 0.000 2.808 43 V HA 0.521 4.642 4.120 0.001 0.000 0.308 43 V C -0.850 175.252 176.094 0.012 0.000 1.099 43 V CA -0.585 61.770 62.300 0.091 0.000 0.920 43 V CB 1.998 33.863 31.823 0.069 0.000 1.014 43 V HN -0.048 nan 8.190 nan 0.000 0.425 44 N N 1.093 119.756 118.700 -0.060 0.000 2.452 44 N HA 0.517 5.257 4.740 0.001 0.000 0.277 44 N C -1.218 174.088 175.510 -0.340 0.000 1.078 44 N CA -0.270 52.643 53.050 -0.227 0.000 0.947 44 N CB 2.240 40.495 38.487 -0.387 0.000 1.655 44 N HN 0.634 nan 8.380 nan 0.000 0.490 45 T N 2.833 117.113 114.554 -0.456 0.000 2.794 45 T HA 0.505 4.855 4.350 0.001 0.000 0.280 45 T C -0.865 173.428 174.700 -0.678 0.000 0.987 45 T CA -0.094 61.671 62.100 -0.557 0.000 0.993 45 T CB 0.150 68.467 68.868 -0.918 0.000 0.939 45 T HN 0.239 nan 8.240 nan 0.000 0.449 46 F N 1.695 121.503 119.950 -0.238 0.000 2.443 46 F HA 0.555 5.082 4.527 0.000 0.000 0.335 46 F C 0.089 175.720 175.800 -0.282 0.000 1.104 46 F CA -1.029 56.824 58.000 -0.246 0.000 1.013 46 F CB 1.399 40.300 39.000 -0.166 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.251 123.130 119.914 -0.057 0.000 2.370 47 V HA 0.216 4.336 4.120 0.001 0.000 0.283 47 V C -0.039 176.016 176.094 -0.065 0.000 1.023 47 V CA -0.819 61.477 62.300 -0.008 0.000 0.857 47 V CB 0.965 32.856 31.823 0.115 0.000 0.985 47 V HN 0.669 nan 8.190 nan 0.000 0.443 48 H N 4.407 123.521 119.070 0.075 0.000 2.553 48 H HA 0.448 5.005 4.556 0.002 0.000 0.222 48 H C -0.287 175.068 175.328 0.046 0.000 1.779 48 H CA -0.168 55.907 56.048 0.046 0.000 1.241 48 H CB 0.400 30.160 29.762 -0.004 0.000 1.647 48 H HN 0.642 nan 8.280 nan 0.000 0.523 49 E N 0.698 120.979 120.200 0.134 0.000 2.456 49 E HA 0.185 4.536 4.350 0.001 0.000 0.276 49 E C -0.079 176.574 176.600 0.090 0.000 0.981 49 E CA -0.798 55.666 56.400 0.106 0.000 0.814 49 E CB 1.687 31.448 29.700 0.103 0.000 1.382 49 E HN 0.357 nan 8.360 nan 0.000 0.459 50 S N 0.078 115.822 115.700 0.074 0.000 2.579 50 S HA 0.022 4.492 4.470 0.001 0.000 0.275 50 S C 1.222 175.867 174.600 0.074 0.000 1.345 50 S CA -0.492 57.746 58.200 0.065 0.000 1.031 50 S CB 0.560 63.790 63.200 0.050 0.000 0.892 50 S HN 0.542 nan 8.310 nan 0.000 0.529 51 L N 2.514 123.780 121.223 0.071 0.000 2.042 51 L HA -0.010 4.331 4.340 0.001 0.000 0.210 51 L C 2.595 179.500 176.870 0.059 0.000 1.076 51 L CA 2.438 57.327 54.840 0.081 0.000 0.749 51 L CB -1.598 40.504 42.059 0.072 0.000 0.893 51 L HN 0.960 nan 8.230 nan 0.000 0.432 52 A N -0.834 122.011 122.820 0.042 0.000 1.908 52 A HA -0.247 4.073 4.320 0.001 0.000 0.218 52 A C 2.011 179.609 177.584 0.024 0.000 1.181 52 A CA 2.005 54.058 52.037 0.026 0.000 0.627 52 A CB -0.903 18.110 19.000 0.023 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 D N -0.558 119.865 120.400 0.039 0.000 2.144 53 D HA -0.079 4.562 4.640 0.001 0.000 0.199 53 D C 2.001 178.324 176.300 0.039 0.000 0.984 53 D CA 1.292 55.316 54.000 0.040 0.000 0.834 53 D CB -0.251 40.581 40.800 0.054 0.000 0.955 53 D HN 0.231 nan 8.370 nan 0.000 0.465 54 V N 0.516 120.468 119.914 0.063 0.000 2.379 54 V HA -0.196 3.924 4.120 0.001 0.000 0.245 54 V C 2.350 178.441 176.094 -0.005 0.000 1.044 54 V CA 1.351 63.698 62.300 0.080 0.000 1.036 54 V CB -0.466 31.471 31.823 0.189 0.000 0.664 54 V HN 0.171 nan 8.190 nan 0.000 0.453 55 Q N 0.083 119.870 119.800 -0.022 0.000 2.170 55 Q HA -0.163 4.177 4.340 0.001 0.000 0.203 55 Q C 2.358 178.293 176.000 -0.108 0.000 0.976 55 Q CA 1.672 57.421 55.803 -0.090 0.000 0.858 55 Q CB -0.417 28.287 28.738 -0.058 0.000 0.907 55 Q HN 0.671 nan 8.270 nan 0.000 0.433 56 A N 0.309 123.089 122.820 -0.068 0.000 2.070 56 A HA -0.120 4.200 4.320 0.001 0.000 0.220 56 A C 2.232 179.736 177.584 -0.133 0.000 1.159 56 A CA 1.003 52.994 52.037 -0.077 0.000 0.656 56 A CB -0.482 18.498 19.000 -0.034 0.000 0.800 56 A HN 0.222 nan 8.150 nan 0.000 0.453 57 V N -0.865 118.969 119.914 -0.133 0.000 2.568 57 V HA -0.320 3.801 4.120 0.001 0.000 0.253 57 V C 2.343 178.282 176.094 -0.258 0.000 1.072 57 V CA 1.831 64.032 62.300 -0.164 0.000 1.084 57 V CB -1.208 30.561 31.823 -0.089 0.000 0.676 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N 0.827 119.216 118.600 -0.351 0.000 2.443 58 c HA -0.035 4.535 4.570 0.001 0.000 0.290 58 c C 2.366 176.002 174.090 -0.758 0.000 1.476 58 c CA 1.125 57.052 56.329 -0.670 0.000 1.772 58 c CB -1.590 40.614 42.510 -0.510 0.000 1.714 58 c HN 0.739 nan 8.230 nan 0.000 0.562 59 S N -1.608 113.856 115.700 -0.392 0.000 2.663 59 S HA 0.232 4.703 4.470 0.001 0.000 0.243 59 S C 0.295 174.811 174.600 -0.139 0.000 1.009 59 S CA -0.432 57.629 58.200 -0.231 0.000 0.988 59 S CB 0.006 63.142 63.200 -0.108 0.000 0.896 59 S HN 0.690 nan 8.310 nan 0.000 0.502 60 Q N 1.188 120.852 119.800 -0.226 0.000 3.060 60 Q HA 0.422 4.762 4.340 0.001 0.000 0.211 60 Q C -0.455 175.507 176.000 -0.063 0.000 1.164 60 Q CA -0.739 54.774 55.803 -0.484 0.000 0.373 60 Q CB 0.078 28.212 28.738 -1.007 0.000 5.666 60 Q HN 0.133 nan 8.270 nan 0.000 0.318 61 K N 2.131 122.468 120.400 -0.105 0.000 2.349 61 K HA 0.055 4.375 4.320 0.001 0.000 0.289 61 K C -0.659 175.970 176.600 0.048 0.000 1.064 61 K CA 0.229 56.597 56.287 0.135 0.000 0.947 61 K CB -0.028 32.575 32.500 0.171 0.000 1.007 61 K HN 0.370 nan 8.250 nan 0.000 0.478 62 N N 3.982 122.668 118.700 -0.023 0.000 2.431 62 N HA 0.148 4.888 4.740 0.001 0.000 0.265 62 N C -0.736 174.623 175.510 -0.251 0.000 1.184 62 N CA -0.304 52.516 53.050 -0.384 0.000 0.943 62 N CB 0.470 38.802 38.487 -0.258 0.000 1.080 62 N HN 0.357 nan 8.380 nan 0.000 0.477 63 V N 0.706 120.438 119.914 -0.304 0.000 3.102 63 V HA 0.793 4.914 4.120 0.001 0.000 0.312 63 V C 0.053 176.041 176.094 -0.178 0.000 1.135 63 V CA -1.236 60.956 62.300 -0.179 0.000 1.022 63 V CB 1.033 32.779 31.823 -0.129 0.000 1.056 63 V HN 0.660 nan 8.190 nan 0.000 0.436 64 A N 1.062 123.811 122.820 -0.118 0.000 2.462 64 A HA 0.496 4.817 4.320 0.001 0.000 0.243 64 A C 0.488 178.015 177.584 -0.095 0.000 1.076 64 A CA 0.031 52.010 52.037 -0.097 0.000 0.773 64 A CB -0.324 18.636 19.000 -0.067 0.000 1.010 64 A HN 1.216 nan 8.150 nan 0.000 0.493 65 c N 1.611 120.161 118.600 -0.084 0.000 2.520 65 c HA 0.243 4.813 4.570 0.001 0.000 0.376 65 c C 2.005 176.061 174.090 -0.057 0.000 1.268 65 c CA -0.620 55.666 56.329 -0.072 0.000 2.414 65 c CB 0.491 42.966 42.510 -0.058 0.000 2.521 65 c HN 1.027 nan 8.230 nan 0.000 0.618 66 K N 1.647 122.015 120.400 -0.053 0.000 2.152 66 K HA -0.173 4.148 4.320 0.001 0.000 0.206 66 K C 1.471 178.049 176.600 -0.036 0.000 1.048 66 K CA 1.871 58.134 56.287 -0.040 0.000 0.933 66 K CB -0.192 32.288 32.500 -0.034 0.000 0.721 66 K HN 0.777 nan 8.250 nan 0.000 0.447 67 N N -0.357 118.318 118.700 -0.042 0.000 2.461 67 N HA -0.027 4.714 4.740 0.001 0.000 0.188 67 N C 0.993 176.485 175.510 -0.031 0.000 1.134 67 N CA 1.105 54.133 53.050 -0.037 0.000 0.878 67 N CB 0.552 39.011 38.487 -0.047 0.000 0.972 67 N HN 0.270 nan 8.380 nan 0.000 0.456 68 G N -0.778 108.002 108.800 -0.033 0.000 2.213 68 G HA2 -0.281 3.679 3.960 0.001 0.000 0.236 68 G HA3 -0.281 3.679 3.960 0.001 0.000 0.236 68 G C -0.171 174.712 174.900 -0.028 0.000 0.991 68 G CA 0.081 45.164 45.100 -0.029 0.000 0.629 68 G HN 0.493 nan 8.290 nan 0.000 0.517 69 Q N 0.240 120.024 119.800 -0.027 0.000 2.454 69 Q HA 0.463 4.804 4.340 0.001 0.000 0.247 69 Q C 1.405 177.384 176.000 -0.035 0.000 1.028 69 Q CA 0.850 56.642 55.803 -0.018 0.000 0.910 69 Q CB 0.532 29.268 28.738 -0.003 0.000 1.276 69 Q HN 0.496 nan 8.270 nan 0.000 0.489 70 T N -2.648 111.888 114.554 -0.030 0.000 3.174 70 T HA 0.062 4.412 4.350 0.001 0.000 0.269 70 T C 0.349 175.001 174.700 -0.080 0.000 1.017 70 T CA -0.439 61.624 62.100 -0.062 0.000 0.899 70 T CB -0.108 68.733 68.868 -0.045 0.000 1.077 70 T HN 0.609 nan 8.240 nan 0.000 0.552 71 N N 0.464 119.147 118.700 -0.029 0.000 2.320 71 N HA 0.156 4.896 4.740 0.001 0.000 0.237 71 N C -0.373 175.126 175.510 -0.018 0.000 1.129 71 N CA -0.447 52.635 53.050 0.053 0.000 0.854 71 N CB -0.730 37.853 38.487 0.160 0.000 1.083 71 N HN 0.292 nan 8.380 nan 0.000 0.504 72 c N 0.599 119.067 118.600 -0.220 0.000 2.364 72 c HA 0.567 5.137 4.570 0.001 0.000 0.356 72 c C -0.637 173.134 174.090 -0.532 0.000 1.201 72 c CA -0.355 55.849 56.329 -0.207 0.000 2.227 72 c CB -0.331 42.090 42.510 -0.149 0.000 2.387 72 c HN 0.405 nan 8.230 nan 0.000 0.546 73 Y N 0.709 120.950 120.300 -0.098 0.000 2.457 73 Y HA 0.466 5.016 4.550 0.000 0.000 0.343 73 Y C -0.047 175.780 175.900 -0.122 0.000 0.994 73 Y CA -0.440 57.599 58.100 -0.101 0.000 1.031 73 Y CB 1.213 39.606 38.460 -0.112 0.000 1.246 73 Y HN 0.609 nan 8.280 nan 0.000 0.449 74 Q N 2.227 122.029 119.800 0.003 0.000 2.307 74 Q HA 0.473 4.813 4.340 0.001 0.000 0.262 74 Q C -0.548 175.442 176.000 -0.016 0.000 0.961 74 Q CA -0.842 54.950 55.803 -0.018 0.000 0.882 74 Q CB 1.171 29.886 28.738 -0.039 0.000 1.264 74 Q HN 0.793 nan 8.270 nan 0.000 0.446 75 S N 3.407 119.126 115.700 0.031 0.000 2.549 75 S HA 0.003 4.473 4.470 0.001 0.000 0.286 75 S C 0.444 175.168 174.600 0.206 0.000 1.314 75 S CA -0.290 57.937 58.200 0.044 0.000 1.062 75 S CB 0.334 63.594 63.200 0.099 0.000 0.865 75 S HN 0.660 nan 8.310 nan 0.000 0.498 76 Y N 2.304 122.693 120.300 0.149 0.000 2.274 76 Y HA 0.024 4.574 4.550 0.000 0.000 0.290 76 Y C 1.564 177.612 175.900 0.247 0.000 1.145 76 Y CA 0.262 58.450 58.100 0.147 0.000 1.203 76 Y CB -0.874 37.641 38.460 0.091 0.000 0.984 76 Y HN 0.629 nan 8.280 nan 0.000 0.533 77 S N -0.698 115.208 115.700 0.343 0.000 2.681 77 S HA 0.416 4.887 4.470 0.001 0.000 0.299 77 S C 0.194 174.772 174.600 -0.036 0.000 1.113 77 S CA -0.756 57.548 58.200 0.174 0.000 1.013 77 S CB 1.579 64.847 63.200 0.113 0.000 1.076 77 S HN 0.268 nan 8.310 nan 0.000 0.534 78 T N -0.256 114.131 114.554 -0.279 0.000 2.899 78 T HA 0.600 4.950 4.350 0.001 0.000 0.295 78 T C -0.226 174.418 174.700 -0.094 0.000 1.033 78 T CA -0.457 61.435 62.100 -0.346 0.000 1.084 78 T CB -0.052 68.622 68.868 -0.323 0.000 0.979 78 T HN 0.521 nan 8.240 nan 0.000 0.532 79 M N 1.594 121.172 119.600 -0.037 0.000 2.572 79 M HA 0.381 4.862 4.480 0.001 0.000 0.299 79 M C 0.073 176.405 176.300 0.054 0.000 1.205 79 M CA -0.914 54.408 55.300 0.037 0.000 0.876 79 M CB 2.651 35.303 32.600 0.087 0.000 1.728 79 M HN 0.762 nan 8.290 nan 0.000 0.458 80 S N 3.138 118.882 115.700 0.074 0.000 2.510 80 S HA 0.582 5.052 4.470 0.001 0.000 0.279 80 S C -0.639 174.085 174.600 0.206 0.000 1.284 80 S CA -0.563 57.688 58.200 0.086 0.000 1.059 80 S CB -0.225 62.996 63.200 0.035 0.000 0.901 80 S HN 0.551 nan 8.310 nan 0.000 0.491 81 I N 1.703 122.388 120.570 0.191 0.000 2.969 81 I HA 0.701 4.871 4.170 0.001 0.000 0.307 81 I C -0.976 175.258 176.117 0.195 0.000 1.149 81 I CA -0.783 60.647 61.300 0.217 0.000 1.008 81 I CB 2.495 40.577 38.000 0.137 0.000 1.232 81 I HN 0.355 nan 8.210 nan 0.000 0.435 82 T N 2.008 116.672 114.554 0.183 0.000 2.840 82 T HA 0.304 4.655 4.350 0.001 0.000 0.287 82 T C -1.053 173.727 174.700 0.135 0.000 0.991 82 T CA -0.196 61.994 62.100 0.150 0.000 0.964 82 T CB 1.246 70.202 68.868 0.146 0.000 0.954 82 T HN 0.653 nan 8.240 nan 0.000 0.438 83 D N 1.452 121.910 120.400 0.096 0.000 2.264 83 D HA 0.421 5.061 4.640 0.001 0.000 0.250 83 D C -0.693 175.681 176.300 0.124 0.000 1.113 83 D CA -0.316 53.726 54.000 0.071 0.000 0.871 83 D CB 0.607 41.445 40.800 0.064 0.000 1.167 83 D HN 0.500 nan 8.370 nan 0.000 0.447 84 c N 4.645 123.310 118.600 0.108 0.000 2.319 84 c HA 0.630 5.200 4.570 0.001 0.000 0.323 84 c C 0.012 174.227 174.090 0.208 0.000 1.277 84 c CA -0.785 55.633 56.329 0.149 0.000 1.517 84 c CB 0.066 42.596 42.510 0.033 0.000 2.206 84 c HN 0.513 nan 8.230 nan 0.000 0.486 85 R N 1.771 122.460 120.500 0.314 0.000 2.621 85 R HA 0.353 4.693 4.340 0.001 0.000 0.284 85 R C -0.684 175.756 176.300 0.233 0.000 0.998 85 R CA -0.601 55.665 56.100 0.277 0.000 0.895 85 R CB 1.932 32.316 30.300 0.140 0.000 1.195 85 R HN 0.737 nan 8.270 nan 0.000 0.450 86 E N 1.686 121.916 120.200 0.050 0.000 2.442 86 E HA -0.024 4.326 4.350 0.001 0.000 0.262 86 E C 0.274 176.810 176.600 -0.107 0.000 1.004 86 E CA 0.548 56.793 56.400 -0.258 0.000 0.928 86 E CB 0.781 30.332 29.700 -0.249 0.000 0.937 86 E HN 0.516 nan 8.360 nan 0.000 0.446 87 T N -0.641 113.837 114.554 -0.128 0.000 2.849 87 T HA 0.303 4.654 4.350 0.001 0.000 0.276 87 T C 1.339 176.004 174.700 -0.059 0.000 0.971 87 T CA -0.400 61.666 62.100 -0.057 0.000 0.949 87 T CB 1.422 70.268 68.868 -0.036 0.000 1.093 87 T HN 0.452 nan 8.240 nan 0.000 0.545 88 G N 0.165 108.945 108.800 -0.032 0.000 2.432 88 G HA2 -0.137 3.824 3.960 0.001 0.000 0.219 88 G HA3 -0.137 3.824 3.960 0.001 0.000 0.219 88 G C 1.581 176.462 174.900 -0.032 0.000 1.135 88 G CA 0.658 45.742 45.100 -0.027 0.000 0.767 88 G HN 0.697 nan 8.290 nan 0.000 0.550 89 S N -0.046 115.634 115.700 -0.034 0.000 2.555 89 S HA 0.087 4.558 4.470 0.001 0.000 0.230 89 S C 1.373 175.944 174.600 -0.048 0.000 0.978 89 S CA 0.179 58.359 58.200 -0.033 0.000 0.934 89 S CB -0.031 63.153 63.200 -0.026 0.000 0.766 89 S HN 0.301 nan 8.310 nan 0.000 0.533 90 S N 2.107 117.762 115.700 -0.075 0.000 2.510 90 S HA 0.292 4.762 4.470 0.001 0.000 0.279 90 S C -0.330 174.236 174.600 -0.057 0.000 1.284 90 S CA -0.287 57.851 58.200 -0.104 0.000 1.059 90 S CB 0.156 63.234 63.200 -0.203 0.000 0.901 90 S HN 0.385 nan 8.310 nan 0.000 0.491 91 K N 4.790 125.170 120.400 -0.033 0.000 2.656 91 K HA 0.138 4.458 4.320 0.001 0.000 0.253 91 K C -1.409 175.215 176.600 0.041 0.000 1.002 91 K CA -0.709 55.584 56.287 0.011 0.000 0.880 91 K CB 0.727 33.229 32.500 0.002 0.000 1.232 91 K HN 0.688 nan 8.250 nan 0.000 0.456 92 Y N 5.902 126.184 120.300 -0.030 0.000 2.811 92 Y HA -0.002 4.549 4.550 0.001 0.000 0.334 92 Y C -1.512 174.382 175.900 -0.010 0.000 1.247 92 Y CA -0.380 57.711 58.100 -0.014 0.000 1.526 92 Y CB 0.845 39.301 38.460 -0.006 0.000 1.284 92 Y HN 0.526 nan 8.280 nan 0.000 0.586 93 P HA 0.089 nan 4.420 nan 0.000 0.257 93 P C -1.152 175.929 177.300 -0.366 0.000 1.325 93 P CA 0.370 62.847 63.100 -1.039 0.000 0.850 93 P CB -0.062 31.064 31.700 -0.958 0.000 1.324 94 N N -0.008 118.581 118.700 -0.184 0.000 3.301 94 N HA 0.157 4.897 4.740 0.001 0.000 0.289 94 N C -0.301 175.181 175.510 -0.047 0.000 1.343 94 N CA -0.423 52.573 53.050 -0.091 0.000 1.136 94 N CB -0.158 38.286 38.487 -0.072 0.000 1.402 94 N HN 0.062 nan 8.380 nan 0.000 0.516 95 c N 1.309 119.903 118.600 -0.009 0.000 2.679 95 c HA 0.539 5.109 4.570 0.001 0.000 0.417 95 c C 0.996 175.043 174.090 -0.071 0.000 1.302 95 c CA -0.536 55.774 56.329 -0.031 0.000 1.973 95 c CB -0.799 41.783 42.510 0.120 0.000 2.715 95 c HN 0.602 nan 8.230 nan 0.000 0.628 96 A N 2.370 125.031 122.820 -0.265 0.000 2.459 96 A HA 0.751 5.071 4.320 0.001 0.000 0.296 96 A C -1.521 175.858 177.584 -0.342 0.000 1.039 96 A CA -0.373 51.569 52.037 -0.159 0.000 0.698 96 A CB 0.717 19.664 19.000 -0.088 0.000 1.261 96 A HN 0.781 nan 8.150 nan 0.000 0.405 97 Y N 0.880 121.201 120.300 0.035 0.000 2.462 97 Y HA 0.529 5.080 4.550 0.000 0.000 0.346 97 Y C 0.317 176.249 175.900 0.053 0.000 0.976 97 Y CA -0.601 57.528 58.100 0.048 0.000 1.044 97 Y CB 2.252 40.749 38.460 0.062 0.000 1.230 97 Y HN 0.719 nan 8.280 nan 0.000 0.455 98 K N 1.409 121.932 120.400 0.204 0.000 2.205 98 K HA 0.401 4.722 4.320 0.001 0.000 0.279 98 K C -0.931 175.777 176.600 0.180 0.000 1.027 98 K CA -0.210 56.168 56.287 0.151 0.000 0.932 98 K CB 0.664 33.225 32.500 0.102 0.000 1.032 98 K HN 0.697 nan 8.250 nan 0.000 0.466 99 T N 3.262 117.907 114.554 0.151 0.000 2.756 99 T HA 0.228 4.579 4.350 0.001 0.000 0.290 99 T C -0.986 173.773 174.700 0.099 0.000 0.985 99 T CA -0.449 61.745 62.100 0.155 0.000 0.955 99 T CB 1.246 70.215 68.868 0.169 0.000 0.930 99 T HN 0.527 nan 8.240 nan 0.000 0.451 100 T N 3.778 118.387 114.554 0.091 0.000 2.833 100 T HA 0.357 4.708 4.350 0.001 0.000 0.297 100 T C -0.274 174.450 174.700 0.040 0.000 1.015 100 T CA -0.732 61.402 62.100 0.057 0.000 0.963 100 T CB 1.435 70.339 68.868 0.061 0.000 0.955 100 T HN 0.468 nan 8.240 nan 0.000 0.449 101 Q N 2.565 122.367 119.800 0.003 0.000 2.259 101 Q HA 0.721 5.062 4.340 0.001 0.000 0.249 101 Q C -0.852 175.145 176.000 -0.006 0.000 0.914 101 Q CA -0.270 55.518 55.803 -0.026 0.000 0.904 101 Q CB 0.878 29.560 28.738 -0.093 0.000 1.213 101 Q HN 0.868 nan 8.270 nan 0.000 0.428 102 A N 3.718 126.542 122.820 0.008 0.000 2.602 102 A HA 0.699 5.019 4.320 0.001 0.000 0.290 102 A C -1.566 176.029 177.584 0.017 0.000 1.114 102 A CA -1.013 51.034 52.037 0.016 0.000 0.683 102 A CB 1.518 20.541 19.000 0.039 0.000 1.281 102 A HN 0.826 nan 8.150 nan 0.000 0.416 103 N N 0.889 119.594 118.700 0.007 0.000 2.483 103 N HA 0.606 5.347 4.740 0.001 0.000 0.267 103 N C -1.104 174.394 175.510 -0.021 0.000 0.998 103 N CA -0.553 52.494 53.050 -0.006 0.000 0.918 103 N CB 1.494 39.967 38.487 -0.024 0.000 1.215 103 N HN 0.439 nan 8.380 nan 0.000 0.500 104 K N 0.626 121.015 120.400 -0.018 0.000 2.533 104 K HA 0.360 4.681 4.320 0.001 0.000 0.272 104 K C -0.809 175.756 176.600 -0.059 0.000 0.985 104 K CA -0.736 55.538 56.287 -0.022 0.000 0.876 104 K CB 1.079 33.626 32.500 0.077 0.000 1.452 104 K HN 0.496 nan 8.250 nan 0.000 0.439 105 H N 1.390 120.501 119.070 0.070 0.000 2.732 105 H HA 0.238 4.794 4.556 0.001 0.000 0.351 105 H C 0.447 175.805 175.328 0.051 0.000 1.090 105 H CA 0.033 56.117 56.048 0.060 0.000 1.431 105 H CB 0.758 30.548 29.762 0.045 0.000 1.447 105 H HN 0.494 nan 8.280 nan 0.000 0.582 106 I N 0.085 120.741 120.570 0.143 0.000 2.607 106 I HA 0.512 4.682 4.170 0.001 0.000 0.305 106 I C -0.507 175.546 176.117 -0.106 0.000 0.995 106 I CA -0.902 60.409 61.300 0.018 0.000 1.148 106 I CB 1.489 39.563 38.000 0.124 0.000 1.323 106 I HN 0.323 nan 8.210 nan 0.000 0.461 107 I N 6.029 126.399 120.570 -0.334 0.000 2.410 107 I HA 0.461 4.631 4.170 0.001 0.000 0.286 107 I C -0.477 175.408 176.117 -0.387 0.000 1.009 107 I CA -0.899 60.238 61.300 -0.272 0.000 1.111 107 I CB 1.916 39.791 38.000 -0.209 0.000 1.262 107 I HN 0.559 nan 8.210 nan 0.000 0.443 108 V N 2.730 122.524 119.914 -0.201 0.000 2.864 108 V HA 0.924 5.045 4.120 0.001 0.000 0.314 108 V C -0.013 176.040 176.094 -0.069 0.000 1.073 108 V CA -0.728 61.479 62.300 -0.154 0.000 0.956 108 V CB 1.712 33.443 31.823 -0.154 0.000 1.023 108 V HN 0.732 nan 8.190 nan 0.000 0.435 109 A N 2.249 125.046 122.820 -0.038 0.000 2.309 109 A HA 0.749 5.070 4.320 0.001 0.000 0.298 109 A C -0.058 177.438 177.584 -0.146 0.000 1.165 109 A CA -0.298 51.737 52.037 -0.004 0.000 0.821 109 A CB 0.367 19.444 19.000 0.128 0.000 1.102 109 A HN 1.165 nan 8.150 nan 0.000 0.500 110 c N 1.345 119.831 118.600 -0.189 0.000 2.561 110 c HA 0.854 5.424 4.570 0.001 0.000 0.319 110 c C 0.062 173.808 174.090 -0.572 0.000 1.198 110 c CA -0.472 55.518 56.329 -0.566 0.000 1.665 110 c CB 0.926 42.831 42.510 -1.008 0.000 2.258 110 c HN 0.958 nan 8.230 nan 0.000 0.493 111 E N 0.146 120.020 120.200 -0.543 0.000 2.390 111 E HA 0.583 4.933 4.350 0.001 0.000 0.280 111 E C -0.319 176.241 176.600 -0.067 0.000 0.992 111 E CA -0.202 56.096 56.400 -0.169 0.000 0.790 111 E CB 2.354 32.004 29.700 -0.082 0.000 1.248 111 E HN 1.294 nan 8.360 nan 0.000 0.447 112 G N 1.819 110.693 108.800 0.123 0.000 2.592 112 G HA2 -0.186 3.774 3.960 0.001 0.000 0.684 112 G HA3 -0.186 3.774 3.960 0.001 0.000 0.684 112 G C -1.137 173.841 174.900 0.131 0.000 1.291 112 G CA -0.433 44.718 45.100 0.085 0.000 0.891 112 G HN 0.584 nan 8.290 nan 0.000 0.544 113 N N 1.033 119.772 118.700 0.064 0.000 2.531 113 N HA 0.543 5.284 4.740 0.001 0.000 0.268 113 N C -1.790 173.735 175.510 0.025 0.000 1.023 113 N CA -1.143 51.937 53.050 0.049 0.000 0.896 113 N CB 1.352 39.855 38.487 0.027 0.000 1.233 113 N HN 0.682 nan 8.380 nan 0.000 0.512 114 P HA 0.035 nan 4.420 nan 0.000 0.272 114 P C -1.218 176.120 177.300 0.064 0.000 1.230 114 P CA -0.081 63.040 63.100 0.034 0.000 0.788 114 P CB 0.738 32.443 31.700 0.008 0.000 0.949 115 Y N 2.340 122.590 120.300 -0.083 0.000 2.556 115 Y HA 0.346 4.896 4.550 0.001 0.000 0.352 115 Y C 0.119 175.930 175.900 -0.149 0.000 1.006 115 Y CA -0.392 57.642 58.100 -0.109 0.000 1.277 115 Y CB -0.239 38.149 38.460 -0.120 0.000 1.136 115 Y HN 0.241 nan 8.280 nan 0.000 0.523 116 V N 3.909 123.632 119.914 -0.319 0.000 3.102 116 V HA 0.760 4.880 4.120 0.001 0.000 0.312 116 V C -2.945 172.862 176.094 -0.480 0.000 1.135 116 V CA -3.396 58.704 62.300 -0.334 0.000 1.022 116 V CB 1.992 33.695 31.823 -0.200 0.000 1.056 116 V HN 0.448 nan 8.190 nan 0.000 0.436 117 P HA 0.293 nan 4.420 nan 0.000 0.271 117 P C 0.453 177.277 177.300 -0.795 0.000 1.216 117 P CA 0.276 62.858 63.100 -0.863 0.000 0.771 117 P CB 1.035 31.831 31.700 -1.506 0.000 0.864 118 V N -0.402 119.185 119.914 -0.545 0.000 3.485 118 V HA 0.380 4.500 4.120 0.001 0.000 0.280 118 V C -0.041 175.847 176.094 -0.344 0.000 1.495 118 V CA 0.317 62.388 62.300 -0.382 0.000 1.018 118 V CB -0.912 30.644 31.823 -0.445 0.000 0.818 118 V HN 0.456 nan 8.190 nan 0.000 0.436 119 H N -0.688 118.462 119.070 0.133 0.000 2.996 119 H HA 0.588 5.144 4.556 0.000 0.000 0.368 119 H C -1.860 173.637 175.328 0.282 0.000 1.185 119 H CA -0.497 55.710 56.048 0.264 0.000 1.160 119 H CB 2.493 32.319 29.762 0.108 0.000 1.820 119 H HN 0.200 nan 8.280 nan 0.000 0.547 120 F N 1.970 122.021 119.950 0.168 0.000 2.391 120 F HA 0.145 4.672 4.527 -0.000 0.000 0.359 120 F C 0.570 176.347 175.800 -0.039 0.000 1.122 120 F CA -0.185 57.767 58.000 -0.080 0.000 1.120 120 F CB 0.842 39.396 39.000 -0.744 0.000 1.142 120 F HN 0.651 nan 8.300 nan 0.000 0.483 121 D N 3.589 123.796 120.400 -0.322 0.000 2.197 121 D HA 0.365 5.006 4.640 0.001 0.000 0.212 121 D C -0.149 176.061 176.300 -0.150 0.000 0.963 121 D CA 1.216 55.115 54.000 -0.168 0.000 0.864 121 D CB 0.447 41.152 40.800 -0.157 0.000 1.009 121 D HN 0.605 nan 8.370 nan 0.000 0.479 122 A N -1.208 121.394 122.820 -0.364 0.000 2.490 122 A HA 0.555 4.875 4.320 0.001 0.000 0.292 122 A C -1.285 176.201 177.584 -0.165 0.000 1.047 122 A CA -0.218 51.752 52.037 -0.111 0.000 0.632 122 A CB 0.580 19.550 19.000 -0.051 0.000 1.323 122 A HN 0.193 nan 8.150 nan 0.000 0.448 123 S N -0.695 115.055 115.700 0.084 0.000 2.566 123 S HA 0.911 5.381 4.470 0.001 0.000 0.298 123 S C -0.169 174.489 174.600 0.097 0.000 1.083 123 S CA 0.045 58.316 58.200 0.119 0.000 0.978 123 S CB 1.242 64.590 63.200 0.247 0.000 1.073 123 S HN 2.266 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.989 119.914 0.124 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.378 62.300 0.129 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