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 3i67_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 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.185 122.392 120.200 0.012 0.000 2.360 2 E HA 0.057 4.408 4.350 0.002 0.000 0.269 2 E C -0.151 176.457 176.600 0.014 0.000 1.022 2 E CA -0.091 56.317 56.400 0.013 0.000 0.887 2 E CB 0.782 30.490 29.700 0.013 0.000 0.990 2 E HN 0.509 nan 8.360 nan 0.000 0.426 3 T N 1.247 115.809 114.554 0.013 0.000 2.802 3 T HA 0.234 4.585 4.350 0.002 0.000 0.305 3 T C 1.191 175.897 174.700 0.010 0.000 1.053 3 T CA -0.134 61.971 62.100 0.009 0.000 1.058 3 T CB 1.466 70.337 68.868 0.006 0.000 0.988 3 T HN 0.515 nan 8.240 nan 0.000 0.539 4 A N 1.597 124.413 122.820 -0.006 0.000 1.902 4 A HA 0.184 4.505 4.320 0.002 0.000 0.217 4 A C 2.668 180.250 177.584 -0.005 0.000 1.181 4 A CA 1.758 53.780 52.037 -0.025 0.000 0.623 4 A CB -1.514 17.437 19.000 -0.081 0.000 0.818 4 A HN 1.259 nan 8.150 nan 0.000 0.443 5 A N -0.215 122.597 122.820 -0.014 0.000 1.898 5 A HA 0.193 4.514 4.320 0.002 0.000 0.216 5 A C 2.479 180.116 177.584 0.088 0.000 1.181 5 A CA 1.976 54.018 52.037 0.008 0.000 0.620 5 A CB -0.925 18.058 19.000 -0.027 0.000 0.819 5 A HN 1.027 nan 8.150 nan 0.000 0.442 6 A N -0.259 122.596 122.820 0.058 0.000 1.930 6 A HA -0.122 4.199 4.320 0.002 0.000 0.217 6 A C 2.113 179.737 177.584 0.067 0.000 1.175 6 A CA 1.883 53.956 52.037 0.060 0.000 0.627 6 A CB -0.407 18.613 19.000 0.033 0.000 0.815 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 K N -1.391 119.047 120.400 0.063 0.000 2.057 7 K HA -0.156 4.165 4.320 0.002 0.000 0.207 7 K C 1.779 178.417 176.600 0.063 0.000 1.049 7 K CA 1.584 57.897 56.287 0.044 0.000 0.931 7 K CB -0.342 32.184 32.500 0.043 0.000 0.714 7 K HN 0.389 nan 8.250 nan 0.000 0.440 8 F N 2.261 122.217 119.950 0.011 0.000 2.126 8 F HA -0.183 4.345 4.527 0.001 0.000 0.299 8 F C 1.765 177.608 175.800 0.073 0.000 1.096 8 F CA 1.864 59.919 58.000 0.093 0.000 1.255 8 F CB -0.041 39.002 39.000 0.072 0.000 0.997 8 F HN 0.144 nan 8.300 nan 0.000 0.479 9 E N -0.093 120.246 120.200 0.233 0.000 2.051 9 E HA -0.269 4.082 4.350 0.002 0.000 0.192 9 E C 2.333 178.927 176.600 -0.010 0.000 0.991 9 E CA 1.414 57.893 56.400 0.131 0.000 0.799 9 E CB -0.321 29.464 29.700 0.142 0.000 0.748 9 E HN 0.377 nan 8.360 nan 0.000 0.449 10 R N 0.864 121.349 120.500 -0.025 0.000 2.081 10 R HA -0.171 4.170 4.340 0.002 0.000 0.235 10 R C 2.125 178.353 176.300 -0.119 0.000 1.131 10 R CA 1.592 57.665 56.100 -0.045 0.000 0.960 10 R CB 0.065 30.343 30.300 -0.037 0.000 0.856 10 R HN 0.214 nan 8.270 nan 0.000 0.436 11 Q N -1.554 118.051 119.800 -0.326 0.000 2.269 11 Q HA -0.067 4.274 4.340 0.002 0.000 0.201 11 Q C 0.888 176.266 176.000 -1.036 0.000 0.946 11 Q CA 0.806 56.201 55.803 -0.680 0.000 0.877 11 Q CB 0.460 28.648 28.738 -0.916 0.000 0.963 11 Q HN 0.565 nan 8.270 nan 0.000 0.472 12 H N -2.016 116.743 119.070 -0.517 0.000 3.360 12 H HA 0.254 4.811 4.556 0.002 0.000 0.262 12 H C -0.018 175.132 175.328 -0.297 0.000 1.149 12 H CA 0.018 55.663 56.048 -0.672 0.000 1.181 12 H CB 0.926 30.024 29.762 -1.107 0.000 1.564 12 H HN 0.084 nan 8.280 nan 0.000 0.565 13 M N 1.421 121.018 119.600 -0.005 0.000 2.180 13 M HA 0.221 4.702 4.480 0.002 0.000 0.350 13 M C -0.538 175.855 176.300 0.155 0.000 1.125 13 M CA -0.274 55.083 55.300 0.094 0.000 1.031 13 M CB 1.675 34.337 32.600 0.104 0.000 1.623 13 M HN -0.038 nan 8.290 nan 0.000 0.451 14 D N 1.329 121.816 120.400 0.146 0.000 2.429 14 D HA 0.312 4.953 4.640 0.002 0.000 0.255 14 D C -0.029 176.395 176.300 0.207 0.000 1.257 14 D CA -0.052 54.039 54.000 0.152 0.000 0.890 14 D CB 0.828 41.727 40.800 0.165 0.000 1.267 14 D HN 0.421 nan 8.370 nan 0.000 0.521 15 S N -0.001 115.778 115.700 0.131 0.000 2.562 15 S HA -0.068 4.403 4.470 0.002 0.000 0.221 15 S C 1.740 176.392 174.600 0.086 0.000 0.975 15 S CA 0.521 58.790 58.200 0.115 0.000 0.918 15 S CB 0.099 63.349 63.200 0.083 0.000 0.772 15 S HN 0.527 nan 8.310 nan 0.000 0.531 16 S N 1.249 116.994 115.700 0.074 0.000 2.593 16 S HA 0.076 4.547 4.470 0.002 0.000 0.217 16 S C 0.759 175.368 174.600 0.014 0.000 0.966 16 S CA 0.006 58.227 58.200 0.035 0.000 0.914 16 S CB -0.306 62.906 63.200 0.021 0.000 0.776 16 S HN 0.499 nan 8.310 nan 0.000 0.523 17 T N -1.297 113.263 114.554 0.010 0.000 2.903 17 T HA 0.571 4.923 4.350 0.002 0.000 0.299 17 T C 0.762 175.384 174.700 -0.129 0.000 1.093 17 T CA -0.104 61.946 62.100 -0.084 0.000 1.002 17 T CB 1.706 70.485 68.868 -0.149 0.000 1.127 17 T HN 0.104 nan 8.240 nan 0.000 0.488 18 S N 0.592 116.205 115.700 -0.146 0.000 2.461 18 S HA 0.528 4.999 4.470 0.002 0.000 0.228 18 S C 0.875 175.327 174.600 -0.247 0.000 1.005 18 S CA 0.142 58.272 58.200 -0.118 0.000 0.942 18 S CB -0.409 62.747 63.200 -0.074 0.000 0.776 18 S HN 1.645 nan 8.310 nan 0.000 0.514 19 A N 0.036 122.573 122.820 -0.471 0.000 2.583 19 A HA 0.728 5.049 4.320 0.002 0.000 0.292 19 A C -0.676 176.509 177.584 -0.665 0.000 1.045 19 A CA -0.537 51.149 52.037 -0.585 0.000 0.672 19 A CB 0.026 18.878 19.000 -0.246 0.000 1.283 19 A HN 1.043 nan 8.150 nan 0.000 0.419 20 A N 0.721 123.133 122.820 -0.680 0.000 2.524 20 A HA 0.477 4.798 4.320 0.002 0.000 0.250 20 A C 1.200 178.621 177.584 -0.271 0.000 1.078 20 A CA 0.658 52.321 52.037 -0.622 0.000 0.761 20 A CB -0.361 18.303 19.000 -0.560 0.000 1.012 20 A HN 2.063 nan 8.150 nan 0.000 0.500 21 S N 0.963 116.569 115.700 -0.158 0.000 2.540 21 S HA 0.379 4.851 4.470 0.002 0.000 0.218 21 S C 0.485 175.069 174.600 -0.026 0.000 0.977 21 S CA 0.439 58.592 58.200 -0.078 0.000 0.918 21 S CB -0.454 62.711 63.200 -0.059 0.000 0.806 21 S HN 1.965 nan 8.310 nan 0.000 0.496 22 S N 0.377 116.080 115.700 0.005 0.000 2.611 22 S HA 0.442 4.913 4.470 0.002 0.000 0.268 22 S C 0.593 175.234 174.600 0.068 0.000 1.156 22 S CA 0.034 58.254 58.200 0.033 0.000 0.817 22 S CB 0.757 63.978 63.200 0.035 0.000 1.122 22 S HN 0.409 nan 8.310 nan 0.000 0.466 23 S N 1.180 116.915 115.700 0.059 0.000 2.469 23 S HA -0.055 4.416 4.470 0.002 0.000 0.238 23 S C 0.960 175.619 174.600 0.098 0.000 0.998 23 S CA 0.925 59.169 58.200 0.075 0.000 0.957 23 S CB -0.763 62.469 63.200 0.054 0.000 0.764 23 S HN 0.687 nan 8.310 nan 0.000 0.514 24 N N 0.316 119.068 118.700 0.087 0.000 2.336 24 N HA 0.111 4.852 4.740 0.002 0.000 0.189 24 N C 0.946 176.500 175.510 0.073 0.000 1.113 24 N CA 0.226 53.319 53.050 0.072 0.000 0.858 24 N CB -0.384 38.126 38.487 0.038 0.000 0.970 24 N HN 0.593 nan 8.380 nan 0.000 0.471 25 Y N 1.399 121.691 120.300 -0.013 0.000 2.069 25 Y HA -0.354 4.198 4.550 0.003 0.000 0.278 25 Y C 2.300 178.164 175.900 -0.059 0.000 1.175 25 Y CA 1.678 59.751 58.100 -0.046 0.000 1.134 25 Y CB -0.475 37.961 38.460 -0.040 0.000 0.965 25 Y HN 0.045 nan 8.280 nan 0.000 0.498 26 c N 0.738 119.385 118.600 0.080 0.000 2.453 26 c HA -0.177 4.394 4.570 0.002 0.000 0.277 26 c C 2.508 176.509 174.090 -0.149 0.000 1.262 26 c CA 1.256 57.559 56.329 -0.043 0.000 1.718 26 c CB -1.410 41.181 42.510 0.135 0.000 2.031 26 c HN 0.646 nan 8.230 nan 0.000 0.480 27 N N 0.843 119.553 118.700 0.018 0.000 2.094 27 N HA -0.174 4.568 4.740 0.002 0.000 0.191 27 N C 1.751 177.221 175.510 -0.066 0.000 1.023 27 N CA 1.504 54.593 53.050 0.064 0.000 0.857 27 N CB -0.535 38.006 38.487 0.089 0.000 1.013 27 N HN 0.665 nan 8.380 nan 0.000 0.426 28 Q N -0.646 119.065 119.800 -0.147 0.000 2.083 28 Q HA 0.078 4.419 4.340 0.002 0.000 0.198 28 Q C 1.893 177.721 176.000 -0.287 0.000 0.969 28 Q CA 0.886 56.575 55.803 -0.191 0.000 0.838 28 Q CB 0.013 28.633 28.738 -0.198 0.000 0.900 28 Q HN 0.291 nan 8.270 nan 0.000 0.436 29 M N -0.343 118.967 119.600 -0.484 0.000 2.200 29 M HA -0.041 4.440 4.480 0.002 0.000 0.265 29 M C 2.001 178.121 176.300 -0.300 0.000 1.066 29 M CA 1.134 56.078 55.300 -0.592 0.000 1.127 29 M CB -0.454 31.415 32.600 -1.219 0.000 1.379 29 M HN 0.308 nan 8.290 nan 0.000 0.420 30 M N -0.129 119.326 119.600 -0.242 0.000 2.159 30 M HA -0.178 4.303 4.480 0.002 0.000 0.263 30 M C 2.053 178.303 176.300 -0.083 0.000 1.063 30 M CA 1.439 56.633 55.300 -0.176 0.000 1.110 30 M CB -1.250 31.047 32.600 -0.505 0.000 1.374 30 M HN 0.277 nan 8.290 nan 0.000 0.411 31 K N 0.513 120.867 120.400 -0.077 0.000 2.031 31 K HA -0.111 4.211 4.320 0.002 0.000 0.205 31 K C 2.127 178.697 176.600 -0.050 0.000 1.049 31 K CA 1.825 58.092 56.287 -0.033 0.000 0.939 31 K CB 0.059 32.543 32.500 -0.028 0.000 0.717 31 K HN 0.358 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 4.466 4.470 0.002 0.000 0.230 32 S C 1.617 176.176 174.600 -0.069 0.000 1.014 32 S CA 0.353 58.500 58.200 -0.087 0.000 0.957 32 S CB -0.085 63.040 63.200 -0.124 0.000 0.784 32 S HN 0.212 nan 8.310 nan 0.000 0.499 33 R N 1.827 122.289 120.500 -0.063 0.000 2.335 33 R HA 0.260 4.601 4.340 0.002 0.000 0.223 33 R C -0.145 176.144 176.300 -0.019 0.000 0.940 33 R CA 0.122 56.208 56.100 -0.024 0.000 1.086 33 R CB -1.647 28.678 30.300 0.042 0.000 1.073 33 R HN 0.687 nan 8.270 nan 0.000 0.504 34 N N 0.439 119.129 118.700 -0.017 0.000 2.758 34 N HA -0.171 4.570 4.740 0.002 0.000 0.248 34 N C -0.064 175.447 175.510 0.002 0.000 1.076 34 N CA 0.096 53.145 53.050 -0.002 0.000 0.696 34 N CB -1.088 37.397 38.487 -0.003 0.000 0.979 34 N HN 0.190 nan 8.380 nan 0.000 0.550 35 L N -0.361 120.863 121.223 0.002 0.000 2.667 35 L HA 0.141 4.482 4.340 0.002 0.000 0.232 35 L C 1.361 178.268 176.870 0.061 0.000 1.138 35 L CA 0.651 55.492 54.840 0.001 0.000 0.921 35 L CB 0.132 42.163 42.059 -0.047 0.000 1.180 35 L HN 0.334 nan 8.230 nan 0.000 0.487 36 T N -5.159 109.452 114.554 0.095 0.000 3.380 36 T HA 0.128 4.479 4.350 0.002 0.000 0.289 36 T C 1.075 175.911 174.700 0.226 0.000 1.012 36 T CA -0.472 61.737 62.100 0.182 0.000 0.944 36 T CB 0.507 69.502 68.868 0.213 0.000 1.172 36 T HN 0.049 nan 8.240 nan 0.000 0.502 37 K N 1.506 121.987 120.400 0.135 0.000 1.963 37 K HA -0.122 4.199 4.320 0.002 0.000 0.216 37 K C 0.963 177.663 176.600 0.165 0.000 1.045 37 K CA 2.086 58.452 56.287 0.131 0.000 0.954 37 K CB -0.024 32.509 32.500 0.056 0.000 0.732 37 K HN 0.181 nan 8.250 nan 0.000 0.442 38 D N -0.311 120.070 120.400 -0.033 0.000 2.392 38 D HA 0.039 4.680 4.640 0.002 0.000 0.206 38 D C 0.024 175.858 176.300 -0.778 0.000 1.046 38 D CA 0.286 54.124 54.000 -0.269 0.000 0.865 38 D CB 0.527 41.231 40.800 -0.158 0.000 0.969 38 D HN 0.328 nan 8.370 nan 0.000 0.509 39 R N -1.149 119.074 120.500 -0.463 0.000 2.716 39 R HA 0.454 4.795 4.340 0.002 0.000 0.271 39 R C -1.284 175.007 176.300 -0.015 0.000 1.028 39 R CA -0.724 55.132 56.100 -0.406 0.000 0.883 39 R CB 0.295 30.442 30.300 -0.254 0.000 1.250 39 R HN -0.183 nan 8.270 nan 0.000 0.465 40 c N 1.793 120.451 118.600 0.096 0.000 2.555 40 c HA 0.238 4.809 4.570 0.002 0.000 0.385 40 c C 0.685 174.863 174.090 0.145 0.000 1.296 40 c CA -0.383 56.056 56.329 0.183 0.000 1.757 40 c CB -0.327 42.258 42.510 0.126 0.000 2.445 40 c HN 0.716 nan 8.230 nan 0.000 0.571 41 K N 4.620 125.128 120.400 0.179 0.000 2.436 41 K HA 0.045 4.366 4.320 0.002 0.000 0.282 41 K C -1.495 175.229 176.600 0.207 0.000 1.044 41 K CA -0.684 55.680 56.287 0.128 0.000 1.028 41 K CB 0.710 33.247 32.500 0.063 0.000 0.919 41 K HN 0.376 nan 8.250 nan 0.000 0.474 42 P HA -0.099 nan 4.420 nan 0.000 0.217 42 P C -0.541 176.865 177.300 0.176 0.000 1.151 42 P CA 0.585 63.757 63.100 0.119 0.000 0.828 42 P CB 0.350 32.084 31.700 0.058 0.000 0.788 43 V N -0.752 119.239 119.914 0.128 0.000 2.808 43 V HA 0.510 4.631 4.120 0.002 0.000 0.308 43 V C -0.902 175.203 176.094 0.018 0.000 1.099 43 V CA -0.581 61.776 62.300 0.095 0.000 0.920 43 V CB 2.029 33.894 31.823 0.070 0.000 1.014 43 V HN -0.058 nan 8.190 nan 0.000 0.425 44 N N 1.142 119.809 118.700 -0.056 0.000 2.452 44 N HA 0.524 5.265 4.740 0.002 0.000 0.277 44 N C -1.202 174.100 175.510 -0.348 0.000 1.078 44 N CA -0.266 52.647 53.050 -0.228 0.000 0.947 44 N CB 2.232 40.487 38.487 -0.386 0.000 1.655 44 N HN 0.634 nan 8.380 nan 0.000 0.490 45 T N 2.840 117.113 114.554 -0.469 0.000 2.794 45 T HA 0.505 4.856 4.350 0.002 0.000 0.280 45 T C -0.840 173.426 174.700 -0.724 0.000 0.987 45 T CA -0.097 61.656 62.100 -0.579 0.000 0.993 45 T CB 0.159 68.484 68.868 -0.904 0.000 0.939 45 T HN 0.234 nan 8.240 nan 0.000 0.449 46 F N 1.691 121.470 119.950 -0.285 0.000 2.443 46 F HA 0.560 5.088 4.527 0.001 0.000 0.335 46 F C 0.094 175.606 175.800 -0.481 0.000 1.104 46 F CA -1.029 56.789 58.000 -0.303 0.000 1.013 46 F CB 1.381 40.306 39.000 -0.125 0.000 1.136 46 F HN 0.174 nan 8.300 nan 0.000 0.470 47 V N 3.295 123.088 119.914 -0.202 0.000 2.398 47 V HA 0.234 4.355 4.120 0.002 0.000 0.286 47 V C -0.212 175.763 176.094 -0.199 0.000 1.026 47 V CA -0.851 61.328 62.300 -0.202 0.000 0.868 47 V CB 1.022 32.858 31.823 0.021 0.000 0.982 47 V HN 0.625 nan 8.190 nan 0.000 0.443 48 H N 4.158 123.272 119.070 0.072 0.000 2.553 48 H HA 0.509 5.066 4.556 0.002 0.000 0.222 48 H C -0.142 175.213 175.328 0.044 0.000 1.779 48 H CA -0.186 55.889 56.048 0.044 0.000 1.241 48 H CB 0.185 29.945 29.762 -0.004 0.000 1.647 48 H HN 0.642 nan 8.280 nan 0.000 0.523 49 E N 0.456 120.735 120.200 0.131 0.000 2.456 49 E HA 0.221 4.572 4.350 0.002 0.000 0.276 49 E C -0.049 176.608 176.600 0.095 0.000 0.981 49 E CA -0.820 55.642 56.400 0.103 0.000 0.814 49 E CB 1.649 31.403 29.700 0.091 0.000 1.382 49 E HN 0.333 nan 8.360 nan 0.000 0.459 50 S N 0.068 115.814 115.700 0.077 0.000 2.579 50 S HA 0.024 4.495 4.470 0.002 0.000 0.275 50 S C 1.216 175.863 174.600 0.079 0.000 1.345 50 S CA -0.507 57.735 58.200 0.069 0.000 1.031 50 S CB 0.570 63.802 63.200 0.053 0.000 0.892 50 S HN 0.538 nan 8.310 nan 0.000 0.529 51 L N 2.453 123.723 121.223 0.078 0.000 2.042 51 L HA -0.020 4.321 4.340 0.002 0.000 0.210 51 L C 2.588 179.495 176.870 0.062 0.000 1.076 51 L CA 2.433 57.325 54.840 0.086 0.000 0.749 51 L CB -1.608 40.498 42.059 0.077 0.000 0.893 51 L HN 0.960 nan 8.230 nan 0.000 0.432 52 A N -0.915 121.932 122.820 0.045 0.000 1.908 52 A HA -0.235 4.086 4.320 0.002 0.000 0.218 52 A C 2.011 179.611 177.584 0.025 0.000 1.181 52 A CA 1.953 54.007 52.037 0.028 0.000 0.627 52 A CB -0.854 18.161 19.000 0.025 0.000 0.818 52 A HN 0.521 nan 8.150 nan 0.000 0.445 53 D N -0.549 119.875 120.400 0.039 0.000 2.144 53 D HA -0.074 4.567 4.640 0.002 0.000 0.200 53 D C 2.011 178.333 176.300 0.036 0.000 0.978 53 D CA 1.264 55.287 54.000 0.039 0.000 0.833 53 D CB -0.235 40.596 40.800 0.051 0.000 0.961 53 D HN 0.226 nan 8.370 nan 0.000 0.470 54 V N 0.579 120.529 119.914 0.060 0.000 2.379 54 V HA -0.201 3.920 4.120 0.002 0.000 0.245 54 V C 2.363 178.453 176.094 -0.007 0.000 1.044 54 V CA 1.348 63.692 62.300 0.073 0.000 1.036 54 V CB -0.476 31.455 31.823 0.179 0.000 0.664 54 V HN 0.171 nan 8.190 nan 0.000 0.453 55 Q N 0.145 119.932 119.800 -0.020 0.000 2.135 55 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 55 Q C 2.340 178.279 176.000 -0.103 0.000 0.981 55 Q CA 1.772 57.524 55.803 -0.085 0.000 0.856 55 Q CB -0.433 28.273 28.738 -0.054 0.000 0.902 55 Q HN 0.672 nan 8.270 nan 0.000 0.425 56 A N 0.278 123.060 122.820 -0.064 0.000 2.070 56 A HA -0.104 4.217 4.320 0.002 0.000 0.220 56 A C 2.216 179.725 177.584 -0.124 0.000 1.159 56 A CA 0.907 52.901 52.037 -0.072 0.000 0.656 56 A CB -0.421 18.560 19.000 -0.031 0.000 0.800 56 A HN 0.219 nan 8.150 nan 0.000 0.453 57 V N -0.906 118.932 119.914 -0.127 0.000 2.568 57 V HA -0.311 3.810 4.120 0.002 0.000 0.253 57 V C 2.311 178.259 176.094 -0.243 0.000 1.072 57 V CA 1.815 64.020 62.300 -0.158 0.000 1.084 57 V CB -1.175 30.594 31.823 -0.089 0.000 0.676 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N 0.789 119.190 118.600 -0.333 0.000 2.466 58 c HA -0.026 4.546 4.570 0.002 0.000 0.283 58 c C 2.363 176.024 174.090 -0.715 0.000 1.472 58 c CA 1.075 57.020 56.329 -0.640 0.000 1.765 58 c CB -1.563 40.656 42.510 -0.485 0.000 1.724 58 c HN 0.733 nan 8.230 nan 0.000 0.560 59 S N -1.526 113.958 115.700 -0.360 0.000 2.663 59 S HA 0.233 4.704 4.470 0.002 0.000 0.243 59 S C 0.291 174.826 174.600 -0.108 0.000 1.009 59 S CA -0.425 57.654 58.200 -0.203 0.000 0.988 59 S CB 0.002 63.145 63.200 -0.094 0.000 0.896 59 S HN 0.689 nan 8.310 nan 0.000 0.502 60 Q N 1.174 120.863 119.800 -0.185 0.000 3.028 60 Q HA 0.422 4.763 4.340 0.002 0.000 0.204 60 Q C -0.459 175.521 176.000 -0.034 0.000 1.155 60 Q CA -0.773 54.772 55.803 -0.431 0.000 0.447 60 Q CB 0.087 28.250 28.738 -0.959 0.000 5.412 60 Q HN 0.135 nan 8.270 nan 0.000 0.322 61 K N 2.110 122.450 120.400 -0.100 0.000 2.349 61 K HA 0.052 4.373 4.320 0.002 0.000 0.289 61 K C -0.648 175.964 176.600 0.021 0.000 1.064 61 K CA 0.248 56.605 56.287 0.117 0.000 0.947 61 K CB -0.075 32.513 32.500 0.147 0.000 1.007 61 K HN 0.375 nan 8.250 nan 0.000 0.478 62 N N 3.862 122.530 118.700 -0.054 0.000 2.452 62 N HA 0.167 4.909 4.740 0.002 0.000 0.266 62 N C -0.784 174.567 175.510 -0.265 0.000 1.175 62 N CA -0.300 52.502 53.050 -0.414 0.000 0.945 62 N CB 0.482 38.799 38.487 -0.283 0.000 1.063 62 N HN 0.359 nan 8.380 nan 0.000 0.472 63 V N 0.568 120.292 119.914 -0.317 0.000 3.078 63 V HA 0.786 4.907 4.120 0.002 0.000 0.311 63 V C -0.042 175.943 176.094 -0.181 0.000 1.138 63 V CA -1.235 60.953 62.300 -0.186 0.000 1.007 63 V CB 1.009 32.750 31.823 -0.136 0.000 1.045 63 V HN 0.673 nan 8.190 nan 0.000 0.432 64 A N 1.090 123.838 122.820 -0.121 0.000 2.445 64 A HA 0.525 4.846 4.320 0.002 0.000 0.242 64 A C 0.471 177.997 177.584 -0.096 0.000 1.075 64 A CA 0.040 52.018 52.037 -0.099 0.000 0.777 64 A CB -0.248 18.710 19.000 -0.070 0.000 1.013 64 A HN 1.231 nan 8.150 nan 0.000 0.493 65 c N 1.428 119.978 118.600 -0.083 0.000 2.520 65 c HA 0.258 4.829 4.570 0.002 0.000 0.376 65 c C 1.997 176.051 174.090 -0.060 0.000 1.268 65 c CA -0.617 55.668 56.329 -0.073 0.000 2.414 65 c CB 0.568 43.042 42.510 -0.059 0.000 2.521 65 c HN 1.024 nan 8.230 nan 0.000 0.618 66 K N 1.585 121.951 120.400 -0.057 0.000 2.152 66 K HA -0.163 4.158 4.320 0.002 0.000 0.206 66 K C 1.441 178.017 176.600 -0.039 0.000 1.048 66 K CA 1.771 58.031 56.287 -0.044 0.000 0.933 66 K CB -0.170 32.308 32.500 -0.038 0.000 0.721 66 K HN 0.764 nan 8.250 nan 0.000 0.447 67 N N -0.396 118.278 118.700 -0.044 0.000 2.461 67 N HA -0.023 4.718 4.740 0.002 0.000 0.188 67 N C 1.000 176.490 175.510 -0.033 0.000 1.134 67 N CA 1.080 54.106 53.050 -0.039 0.000 0.878 67 N CB 0.576 39.034 38.487 -0.049 0.000 0.972 67 N HN 0.253 nan 8.380 nan 0.000 0.456 68 G N -0.750 108.029 108.800 -0.035 0.000 2.194 68 G HA2 -0.279 3.682 3.960 0.002 0.000 0.236 68 G HA3 -0.279 3.682 3.960 0.002 0.000 0.236 68 G C -0.164 174.718 174.900 -0.029 0.000 0.987 68 G CA 0.055 45.136 45.100 -0.031 0.000 0.635 68 G HN 0.481 nan 8.290 nan 0.000 0.520 69 Q N 0.200 119.983 119.800 -0.028 0.000 2.492 69 Q HA 0.455 4.796 4.340 0.002 0.000 0.238 69 Q C 1.467 177.447 176.000 -0.034 0.000 1.045 69 Q CA 0.878 56.669 55.803 -0.019 0.000 0.934 69 Q CB 0.525 29.260 28.738 -0.005 0.000 1.276 69 Q HN 0.496 nan 8.270 nan 0.000 0.521 70 T N -2.659 111.878 114.554 -0.027 0.000 3.129 70 T HA 0.054 4.406 4.350 0.002 0.000 0.267 70 T C 0.391 175.049 174.700 -0.071 0.000 1.018 70 T CA -0.394 61.671 62.100 -0.057 0.000 0.903 70 T CB -0.080 68.763 68.868 -0.041 0.000 1.067 70 T HN 0.604 nan 8.240 nan 0.000 0.549 71 N N 0.515 119.205 118.700 -0.016 0.000 2.320 71 N HA 0.157 4.898 4.740 0.002 0.000 0.237 71 N C -0.397 175.125 175.510 0.021 0.000 1.129 71 N CA -0.449 52.648 53.050 0.078 0.000 0.854 71 N CB -0.744 37.846 38.487 0.172 0.000 1.083 71 N HN 0.288 nan 8.380 nan 0.000 0.504 72 c N 0.591 119.075 118.600 -0.194 0.000 2.364 72 c HA 0.576 5.147 4.570 0.002 0.000 0.356 72 c C -0.660 173.121 174.090 -0.515 0.000 1.201 72 c CA -0.353 55.866 56.329 -0.183 0.000 2.227 72 c CB -0.290 42.135 42.510 -0.141 0.000 2.387 72 c HN 0.408 nan 8.230 nan 0.000 0.546 73 Y N 0.674 120.917 120.300 -0.095 0.000 2.457 73 Y HA 0.475 5.026 4.550 0.001 0.000 0.343 73 Y C -0.060 175.767 175.900 -0.122 0.000 0.994 73 Y CA -0.466 57.575 58.100 -0.099 0.000 1.031 73 Y CB 1.219 39.615 38.460 -0.106 0.000 1.246 73 Y HN 0.611 nan 8.280 nan 0.000 0.449 74 Q N 2.161 121.959 119.800 -0.005 0.000 2.307 74 Q HA 0.490 4.831 4.340 0.002 0.000 0.262 74 Q C -0.561 175.421 176.000 -0.028 0.000 0.961 74 Q CA -0.850 54.937 55.803 -0.027 0.000 0.882 74 Q CB 1.196 29.904 28.738 -0.050 0.000 1.264 74 Q HN 0.796 nan 8.270 nan 0.000 0.446 75 S N 3.338 119.050 115.700 0.020 0.000 2.549 75 S HA 0.002 4.473 4.470 0.002 0.000 0.286 75 S C 0.420 175.135 174.600 0.191 0.000 1.314 75 S CA -0.276 57.944 58.200 0.033 0.000 1.062 75 S CB 0.329 63.585 63.200 0.094 0.000 0.865 75 S HN 0.662 nan 8.310 nan 0.000 0.498 76 Y N 2.161 122.551 120.300 0.151 0.000 2.293 76 Y HA 0.042 4.593 4.550 0.002 0.000 0.291 76 Y C 1.534 177.585 175.900 0.252 0.000 1.137 76 Y CA 0.221 58.411 58.100 0.150 0.000 1.202 76 Y CB -0.828 37.687 38.460 0.092 0.000 0.990 76 Y HN 0.622 nan 8.280 nan 0.000 0.537 77 S N -0.685 115.220 115.700 0.341 0.000 2.638 77 S HA 0.411 4.882 4.470 0.002 0.000 0.298 77 S C 0.186 174.749 174.600 -0.062 0.000 1.111 77 S CA -0.775 57.522 58.200 0.161 0.000 1.027 77 S CB 1.582 64.847 63.200 0.108 0.000 1.064 77 S HN 0.270 nan 8.310 nan 0.000 0.525 78 T N -0.160 114.211 114.554 -0.305 0.000 2.860 78 T HA 0.566 4.917 4.350 0.002 0.000 0.299 78 T C -0.192 174.450 174.700 -0.098 0.000 1.045 78 T CA -0.412 61.479 62.100 -0.348 0.000 1.071 78 T CB -0.090 68.591 68.868 -0.310 0.000 0.985 78 T HN 0.524 nan 8.240 nan 0.000 0.537 79 M N 1.545 121.118 119.600 -0.044 0.000 2.572 79 M HA 0.381 4.862 4.480 0.002 0.000 0.299 79 M C 0.112 176.436 176.300 0.039 0.000 1.205 79 M CA -0.927 54.386 55.300 0.022 0.000 0.876 79 M CB 2.608 35.244 32.600 0.060 0.000 1.728 79 M HN 0.759 nan 8.290 nan 0.000 0.458 80 S N 3.082 118.823 115.700 0.068 0.000 2.510 80 S HA 0.558 5.029 4.470 0.002 0.000 0.279 80 S C -0.629 174.045 174.600 0.123 0.000 1.284 80 S CA -0.551 57.715 58.200 0.110 0.000 1.059 80 S CB -0.268 63.017 63.200 0.142 0.000 0.901 80 S HN 0.552 nan 8.310 nan 0.000 0.491 81 I N 1.745 122.375 120.570 0.100 0.000 2.969 81 I HA 0.702 4.873 4.170 0.002 0.000 0.307 81 I C -0.949 175.193 176.117 0.041 0.000 1.149 81 I CA -0.782 60.508 61.300 -0.017 0.000 1.008 81 I CB 2.504 40.508 38.000 0.007 0.000 1.232 81 I HN 0.351 nan 8.210 nan 0.000 0.435 82 T N 2.024 116.571 114.554 -0.012 0.000 2.840 82 T HA 0.303 4.654 4.350 0.002 0.000 0.287 82 T C -1.060 173.692 174.700 0.087 0.000 0.991 82 T CA -0.186 61.968 62.100 0.091 0.000 0.964 82 T CB 1.194 70.143 68.868 0.136 0.000 0.954 82 T HN 0.655 nan 8.240 nan 0.000 0.438 83 D N 1.549 121.992 120.400 0.072 0.000 2.225 83 D HA 0.408 5.049 4.640 0.002 0.000 0.248 83 D C -0.676 175.694 176.300 0.117 0.000 1.096 83 D CA -0.381 53.652 54.000 0.054 0.000 0.863 83 D CB 0.610 41.442 40.800 0.053 0.000 1.156 83 D HN 0.498 nan 8.370 nan 0.000 0.450 84 c N 4.745 123.408 118.600 0.104 0.000 2.298 84 c HA 0.633 5.204 4.570 0.002 0.000 0.323 84 c C 0.072 174.296 174.090 0.224 0.000 1.284 84 c CA -0.811 55.614 56.329 0.159 0.000 1.577 84 c CB 0.058 42.593 42.510 0.042 0.000 2.249 84 c HN 0.504 nan 8.230 nan 0.000 0.497 85 R N 1.709 122.397 120.500 0.313 0.000 2.621 85 R HA 0.358 4.699 4.340 0.002 0.000 0.284 85 R C -0.643 175.778 176.300 0.201 0.000 0.998 85 R CA -0.598 55.660 56.100 0.265 0.000 0.895 85 R CB 1.900 32.279 30.300 0.132 0.000 1.195 85 R HN 0.738 nan 8.270 nan 0.000 0.450 86 E N 1.688 121.891 120.200 0.004 0.000 2.442 86 E HA -0.032 4.319 4.350 0.002 0.000 0.262 86 E C 0.262 176.786 176.600 -0.127 0.000 1.004 86 E CA 0.603 56.821 56.400 -0.303 0.000 0.928 86 E CB 0.771 30.306 29.700 -0.275 0.000 0.937 86 E HN 0.520 nan 8.360 nan 0.000 0.446 87 T N -0.674 113.795 114.554 -0.142 0.000 2.884 87 T HA 0.315 4.667 4.350 0.002 0.000 0.277 87 T C 1.344 176.007 174.700 -0.062 0.000 0.976 87 T CA -0.397 61.666 62.100 -0.063 0.000 0.956 87 T CB 1.428 70.273 68.868 -0.038 0.000 1.113 87 T HN 0.448 nan 8.240 nan 0.000 0.554 88 G N 0.132 108.911 108.800 -0.034 0.000 2.432 88 G HA2 -0.134 3.828 3.960 0.002 0.000 0.219 88 G HA3 -0.134 3.828 3.960 0.002 0.000 0.219 88 G C 1.534 176.415 174.900 -0.032 0.000 1.135 88 G CA 0.676 45.759 45.100 -0.028 0.000 0.767 88 G HN 0.691 nan 8.290 nan 0.000 0.550 89 S N -0.123 115.556 115.700 -0.035 0.000 2.561 89 S HA 0.127 4.598 4.470 0.002 0.000 0.225 89 S C 1.343 175.915 174.600 -0.047 0.000 0.977 89 S CA 0.035 58.215 58.200 -0.033 0.000 0.926 89 S CB 0.040 63.225 63.200 -0.025 0.000 0.769 89 S HN 0.295 nan 8.310 nan 0.000 0.533 90 S N 2.206 117.861 115.700 -0.075 0.000 2.498 90 S HA 0.251 4.722 4.470 0.002 0.000 0.281 90 S C -0.306 174.262 174.600 -0.055 0.000 1.265 90 S CA -0.173 57.966 58.200 -0.102 0.000 1.071 90 S CB 0.119 63.199 63.200 -0.201 0.000 0.894 90 S HN 0.367 nan 8.310 nan 0.000 0.491 91 K N 4.783 125.166 120.400 -0.030 0.000 2.652 91 K HA 0.145 4.466 4.320 0.002 0.000 0.249 91 K C -1.365 175.259 176.600 0.041 0.000 0.986 91 K CA -0.707 55.589 56.287 0.013 0.000 0.867 91 K CB 0.739 33.241 32.500 0.004 0.000 1.201 91 K HN 0.708 nan 8.250 nan 0.000 0.450 92 Y N 5.867 126.151 120.300 -0.027 0.000 2.811 92 Y HA -0.009 4.542 4.550 0.002 0.000 0.334 92 Y C -1.498 174.397 175.900 -0.008 0.000 1.247 92 Y CA -0.362 57.731 58.100 -0.011 0.000 1.526 92 Y CB 0.844 39.302 38.460 -0.004 0.000 1.284 92 Y HN 0.525 nan 8.280 nan 0.000 0.586 93 P HA 0.099 nan 4.420 nan 0.000 0.257 93 P C -1.170 175.898 177.300 -0.386 0.000 1.325 93 P CA 0.347 62.825 63.100 -1.037 0.000 0.850 93 P CB -0.038 31.107 31.700 -0.926 0.000 1.324 94 N N -0.026 118.558 118.700 -0.193 0.000 3.194 94 N HA 0.159 4.900 4.740 0.002 0.000 0.271 94 N C -0.363 175.117 175.510 -0.050 0.000 1.308 94 N CA -0.402 52.591 53.050 -0.096 0.000 1.042 94 N CB -0.132 38.311 38.487 -0.072 0.000 1.310 94 N HN 0.056 nan 8.380 nan 0.000 0.502 95 c N 1.316 119.908 118.600 -0.015 0.000 2.679 95 c HA 0.550 5.121 4.570 0.002 0.000 0.417 95 c C 0.993 175.055 174.090 -0.047 0.000 1.302 95 c CA -0.565 55.753 56.329 -0.018 0.000 1.973 95 c CB -0.828 41.764 42.510 0.136 0.000 2.715 95 c HN 0.601 nan 8.230 nan 0.000 0.628 96 A N 2.541 125.223 122.820 -0.230 0.000 2.408 96 A HA 0.752 5.073 4.320 0.002 0.000 0.295 96 A C -1.476 175.915 177.584 -0.322 0.000 1.040 96 A CA -0.369 51.586 52.037 -0.138 0.000 0.707 96 A CB 0.683 19.634 19.000 -0.082 0.000 1.235 96 A HN 0.791 nan 8.150 nan 0.000 0.418 97 Y N 0.934 121.255 120.300 0.035 0.000 2.462 97 Y HA 0.520 5.071 4.550 0.002 0.000 0.346 97 Y C 0.348 176.280 175.900 0.054 0.000 0.976 97 Y CA -0.603 57.526 58.100 0.048 0.000 1.044 97 Y CB 2.217 40.714 38.460 0.062 0.000 1.230 97 Y HN 0.713 nan 8.280 nan 0.000 0.455 98 K N 1.500 122.021 120.400 0.201 0.000 2.276 98 K HA 0.370 4.691 4.320 0.002 0.000 0.283 98 K C -0.904 175.805 176.600 0.181 0.000 1.044 98 K CA -0.202 56.175 56.287 0.150 0.000 0.944 98 K CB 0.633 33.194 32.500 0.101 0.000 1.012 98 K HN 0.689 nan 8.250 nan 0.000 0.472 99 T N 3.363 118.010 114.554 0.155 0.000 2.743 99 T HA 0.218 4.569 4.350 0.002 0.000 0.292 99 T C -0.930 173.833 174.700 0.105 0.000 0.972 99 T CA -0.413 61.784 62.100 0.161 0.000 0.967 99 T CB 1.212 70.186 68.868 0.176 0.000 0.926 99 T HN 0.526 nan 8.240 nan 0.000 0.459 100 T N 3.841 118.453 114.554 0.097 0.000 2.833 100 T HA 0.374 4.725 4.350 0.002 0.000 0.297 100 T C -0.295 174.435 174.700 0.051 0.000 1.015 100 T CA -0.737 61.402 62.100 0.065 0.000 0.963 100 T CB 1.463 70.369 68.868 0.064 0.000 0.955 100 T HN 0.485 nan 8.240 nan 0.000 0.449 101 Q N 2.579 122.394 119.800 0.026 0.000 2.235 101 Q HA 0.745 5.086 4.340 0.002 0.000 0.250 101 Q C -0.918 175.098 176.000 0.026 0.000 0.909 101 Q CA -0.341 55.471 55.803 0.015 0.000 0.910 101 Q CB 1.000 29.720 28.738 -0.030 0.000 1.223 101 Q HN 0.863 nan 8.270 nan 0.000 0.432 102 A N 3.646 126.489 122.820 0.039 0.000 2.599 102 A HA 0.695 5.016 4.320 0.002 0.000 0.290 102 A C -1.582 176.024 177.584 0.037 0.000 1.101 102 A CA -1.016 51.042 52.037 0.036 0.000 0.674 102 A CB 1.517 20.543 19.000 0.043 0.000 1.277 102 A HN 0.834 nan 8.150 nan 0.000 0.419 103 N N 0.856 119.569 118.700 0.022 0.000 2.524 103 N HA 0.586 5.327 4.740 0.002 0.000 0.261 103 N C -1.142 174.357 175.510 -0.018 0.000 0.998 103 N CA -0.564 52.490 53.050 0.006 0.000 0.915 103 N CB 1.472 39.955 38.487 -0.006 0.000 1.187 103 N HN 0.425 nan 8.380 nan 0.000 0.507 104 K N 0.665 121.052 120.400 -0.021 0.000 2.536 104 K HA 0.369 4.690 4.320 0.002 0.000 0.269 104 K C -0.718 175.846 176.600 -0.059 0.000 0.965 104 K CA -0.743 55.530 56.287 -0.024 0.000 0.860 104 K CB 1.105 33.644 32.500 0.066 0.000 1.423 104 K HN 0.484 nan 8.250 nan 0.000 0.438 105 H N 1.385 120.489 119.070 0.057 0.000 2.790 105 H HA 0.234 4.791 4.556 0.002 0.000 0.358 105 H C 0.454 175.802 175.328 0.035 0.000 1.103 105 H CA 0.122 56.199 56.048 0.047 0.000 1.426 105 H CB 0.766 30.549 29.762 0.036 0.000 1.424 105 H HN 0.500 nan 8.280 nan 0.000 0.599 106 I N -0.162 120.487 120.570 0.130 0.000 2.648 106 I HA 0.533 4.704 4.170 0.002 0.000 0.304 106 I C -0.587 175.464 176.117 -0.111 0.000 1.009 106 I CA -0.981 60.322 61.300 0.004 0.000 1.114 106 I CB 1.726 39.788 38.000 0.103 0.000 1.293 106 I HN 0.316 nan 8.210 nan 0.000 0.449 107 I N 5.760 126.128 120.570 -0.335 0.000 2.447 107 I HA 0.477 4.648 4.170 0.002 0.000 0.287 107 I C -0.491 175.399 176.117 -0.379 0.000 1.023 107 I CA -0.906 60.230 61.300 -0.273 0.000 1.083 107 I CB 1.951 39.821 38.000 -0.217 0.000 1.245 107 I HN 0.557 nan 8.210 nan 0.000 0.434 108 V N 2.677 122.476 119.914 -0.193 0.000 2.864 108 V HA 0.926 5.047 4.120 0.002 0.000 0.314 108 V C -0.026 176.031 176.094 -0.061 0.000 1.073 108 V CA -0.745 61.468 62.300 -0.145 0.000 0.956 108 V CB 1.725 33.461 31.823 -0.144 0.000 1.023 108 V HN 0.734 nan 8.190 nan 0.000 0.435 109 A N 2.080 124.880 122.820 -0.034 0.000 2.309 109 A HA 0.755 5.076 4.320 0.002 0.000 0.298 109 A C -0.067 177.432 177.584 -0.141 0.000 1.165 109 A CA -0.300 51.738 52.037 0.003 0.000 0.821 109 A CB 0.354 19.433 19.000 0.132 0.000 1.102 109 A HN 1.160 nan 8.150 nan 0.000 0.500 110 c N 1.276 119.761 118.600 -0.191 0.000 2.561 110 c HA 0.866 5.437 4.570 0.002 0.000 0.319 110 c C 0.062 173.791 174.090 -0.602 0.000 1.198 110 c CA -0.486 55.497 56.329 -0.576 0.000 1.665 110 c CB 1.045 42.944 42.510 -1.018 0.000 2.258 110 c HN 0.955 nan 8.230 nan 0.000 0.493 111 E N 0.058 119.909 120.200 -0.581 0.000 2.390 111 E HA 0.570 4.921 4.350 0.002 0.000 0.280 111 E C -0.321 176.225 176.600 -0.089 0.000 0.992 111 E CA -0.139 56.141 56.400 -0.201 0.000 0.790 111 E CB 2.366 32.009 29.700 -0.095 0.000 1.248 111 E HN 1.301 nan 8.360 nan 0.000 0.447 112 G N 1.866 110.732 108.800 0.110 0.000 2.566 112 G HA2 -0.186 3.775 3.960 0.002 0.000 0.599 112 G HA3 -0.186 3.775 3.960 0.002 0.000 0.599 112 G C -1.111 173.866 174.900 0.129 0.000 1.292 112 G CA -0.387 44.761 45.100 0.081 0.000 0.922 112 G HN 0.595 nan 8.290 nan 0.000 0.514 113 N N 0.967 119.705 118.700 0.064 0.000 2.540 113 N HA 0.547 5.288 4.740 0.002 0.000 0.275 113 N C -1.853 173.672 175.510 0.025 0.000 1.053 113 N CA -1.146 51.934 53.050 0.050 0.000 0.876 113 N CB 1.370 39.874 38.487 0.029 0.000 1.284 113 N HN 0.679 nan 8.380 nan 0.000 0.518 114 P HA 0.027 nan 4.420 nan 0.000 0.272 114 P C -1.235 176.102 177.300 0.061 0.000 1.223 114 P CA -0.043 63.077 63.100 0.033 0.000 0.784 114 P CB 0.693 32.398 31.700 0.007 0.000 0.923 115 Y N 2.464 122.714 120.300 -0.084 0.000 2.556 115 Y HA 0.350 4.901 4.550 0.002 0.000 0.352 115 Y C 0.112 175.922 175.900 -0.150 0.000 1.006 115 Y CA -0.364 57.670 58.100 -0.110 0.000 1.277 115 Y CB -0.181 38.206 38.460 -0.122 0.000 1.136 115 Y HN 0.244 nan 8.280 nan 0.000 0.523 116 V N 3.917 123.639 119.914 -0.320 0.000 3.102 116 V HA 0.754 4.875 4.120 0.002 0.000 0.312 116 V C -2.945 172.862 176.094 -0.477 0.000 1.135 116 V CA -3.395 58.705 62.300 -0.332 0.000 1.022 116 V CB 1.976 33.678 31.823 -0.201 0.000 1.056 116 V HN 0.457 nan 8.190 nan 0.000 0.436 117 P HA 0.286 nan 4.420 nan 0.000 0.267 117 P C 0.463 177.284 177.300 -0.799 0.000 1.205 117 P CA 0.295 62.880 63.100 -0.859 0.000 0.765 117 P CB 1.011 31.830 31.700 -1.470 0.000 0.828 118 V N -0.335 119.249 119.914 -0.551 0.000 3.485 118 V HA 0.378 4.499 4.120 0.002 0.000 0.280 118 V C -0.050 175.831 176.094 -0.356 0.000 1.495 118 V CA 0.318 62.385 62.300 -0.388 0.000 1.018 118 V CB -0.886 30.675 31.823 -0.437 0.000 0.818 118 V HN 0.452 nan 8.190 nan 0.000 0.436 119 H N -0.610 118.539 119.070 0.131 0.000 2.996 119 H HA 0.584 5.141 4.556 0.002 0.000 0.368 119 H C -1.836 173.666 175.328 0.290 0.000 1.185 119 H CA -0.470 55.738 56.048 0.267 0.000 1.160 119 H CB 2.460 32.288 29.762 0.110 0.000 1.820 119 H HN 0.206 nan 8.280 nan 0.000 0.547 120 F N 2.134 122.195 119.950 0.185 0.000 2.371 120 F HA 0.145 4.673 4.527 0.001 0.000 0.363 120 F C 0.593 176.367 175.800 -0.044 0.000 1.122 120 F CA -0.194 57.763 58.000 -0.071 0.000 1.129 120 F CB 0.778 39.322 39.000 -0.759 0.000 1.173 120 F HN 0.649 nan 8.300 nan 0.000 0.489 121 D N 3.651 123.856 120.400 -0.326 0.000 2.197 121 D HA 0.339 4.980 4.640 0.002 0.000 0.212 121 D C -0.133 176.061 176.300 -0.177 0.000 0.963 121 D CA 1.255 55.148 54.000 -0.179 0.000 0.864 121 D CB 0.433 41.136 40.800 -0.162 0.000 1.009 121 D HN 0.598 nan 8.370 nan 0.000 0.479 122 A N -1.220 121.352 122.820 -0.413 0.000 2.515 122 A HA 0.556 4.877 4.320 0.002 0.000 0.292 122 A C -1.252 176.195 177.584 -0.228 0.000 1.065 122 A CA -0.234 51.704 52.037 -0.166 0.000 0.641 122 A CB 0.631 19.585 19.000 -0.077 0.000 1.306 122 A HN 0.170 nan 8.150 nan 0.000 0.441 123 S N -0.562 115.167 115.700 0.048 0.000 2.566 123 S HA 0.899 5.370 4.470 0.002 0.000 0.298 123 S C -0.121 174.525 174.600 0.076 0.000 1.083 123 S CA 0.052 58.308 58.200 0.094 0.000 0.978 123 S CB 1.223 64.554 63.200 0.218 0.000 1.073 123 S HN 2.210 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.976 119.914 0.104 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.368 62.300 0.113 0.000 1.235 124 V CB 0.000 31.868 31.823 0.076 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556