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 1xps_1_B 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.995 122.209 120.200 0.023 0.000 2.218 2 E HA 0.253 4.603 4.350 0.001 0.000 0.263 2 E C -0.832 175.788 176.600 0.034 0.000 0.879 2 E CA -0.705 55.712 56.400 0.029 0.000 0.762 2 E CB 1.757 31.474 29.700 0.029 0.000 1.166 2 E HN 0.663 nan 8.360 nan 0.000 0.415 3 T N 0.811 115.388 114.554 0.039 0.000 2.816 3 T HA 0.394 4.745 4.350 0.001 0.000 0.282 3 T C 1.271 176.006 174.700 0.058 0.000 0.993 3 T CA -0.017 62.108 62.100 0.042 0.000 0.994 3 T CB 1.553 70.444 68.868 0.038 0.000 1.025 3 T HN 0.468 nan 8.240 nan 0.000 0.529 4 A N 0.819 123.675 122.820 0.059 0.000 1.933 4 A HA 0.218 4.538 4.320 0.001 0.000 0.218 4 A C 2.589 180.243 177.584 0.117 0.000 1.175 4 A CA 1.589 53.677 52.037 0.085 0.000 0.628 4 A CB -1.462 17.580 19.000 0.070 0.000 0.814 4 A HN 1.192 nan 8.150 nan 0.000 0.444 5 A N -0.269 122.600 122.820 0.081 0.000 1.930 5 A HA 0.252 4.573 4.320 0.001 0.000 0.217 5 A C 2.440 180.109 177.584 0.142 0.000 1.175 5 A CA 1.752 53.841 52.037 0.086 0.000 0.627 5 A CB -0.811 18.203 19.000 0.023 0.000 0.815 5 A HN 0.955 nan 8.150 nan 0.000 0.443 6 A N -0.127 122.757 122.820 0.105 0.000 1.930 6 A HA -0.108 4.212 4.320 0.001 0.000 0.217 6 A C 2.108 179.759 177.584 0.111 0.000 1.175 6 A CA 1.812 53.908 52.037 0.098 0.000 0.627 6 A CB -0.404 18.634 19.000 0.064 0.000 0.815 6 A HN 0.532 nan 8.150 nan 0.000 0.443 7 K N -1.324 119.144 120.400 0.113 0.000 2.057 7 K HA -0.170 4.151 4.320 0.001 0.000 0.207 7 K C 1.774 178.449 176.600 0.125 0.000 1.049 7 K CA 1.666 58.009 56.287 0.094 0.000 0.931 7 K CB -0.340 32.215 32.500 0.091 0.000 0.714 7 K HN 0.406 nan 8.250 nan 0.000 0.440 8 F N 2.214 122.214 119.950 0.082 0.000 2.171 8 F HA -0.140 4.387 4.527 0.001 0.000 0.300 8 F C 1.743 177.623 175.800 0.133 0.000 1.090 8 F CA 1.616 59.710 58.000 0.158 0.000 1.293 8 F CB 0.028 39.105 39.000 0.129 0.000 1.013 8 F HN 0.133 nan 8.300 nan 0.000 0.486 9 E N -0.053 120.310 120.200 0.271 0.000 2.072 9 E HA -0.234 4.117 4.350 0.001 0.000 0.191 9 E C 2.334 178.951 176.600 0.028 0.000 0.985 9 E CA 1.058 57.560 56.400 0.169 0.000 0.801 9 E CB -0.271 29.537 29.700 0.180 0.000 0.750 9 E HN 0.399 nan 8.360 nan 0.000 0.452 10 R N 0.994 121.497 120.500 0.006 0.000 2.075 10 R HA -0.152 4.189 4.340 0.001 0.000 0.232 10 R C 2.138 178.377 176.300 -0.102 0.000 1.126 10 R CA 1.454 57.541 56.100 -0.022 0.000 0.963 10 R CB 0.080 30.370 30.300 -0.017 0.000 0.858 10 R HN 0.187 nan 8.270 nan 0.000 0.435 11 Q N -1.262 118.372 119.800 -0.277 0.000 2.187 11 Q HA -0.092 4.249 4.340 0.001 0.000 0.199 11 Q C 1.099 176.481 176.000 -1.031 0.000 0.957 11 Q CA 0.968 56.389 55.803 -0.637 0.000 0.857 11 Q CB 0.317 28.552 28.738 -0.839 0.000 0.929 11 Q HN 0.640 nan 8.270 nan 0.000 0.453 12 H N -2.001 116.723 119.070 -0.577 0.000 3.241 12 H HA 0.250 4.806 4.556 0.001 0.000 0.260 12 H C 0.195 175.351 175.328 -0.286 0.000 1.084 12 H CA -0.059 55.569 56.048 -0.700 0.000 1.203 12 H CB 0.923 30.053 29.762 -1.053 0.000 1.524 12 H HN 0.099 nan 8.280 nan 0.000 0.521 13 M N 1.540 121.144 119.600 0.006 0.000 2.209 13 M HA 0.211 4.692 4.480 0.001 0.000 0.355 13 M C -0.537 175.868 176.300 0.175 0.000 1.171 13 M CA -0.106 55.264 55.300 0.116 0.000 1.069 13 M CB 1.503 34.185 32.600 0.137 0.000 1.622 13 M HN -0.019 nan 8.290 nan 0.000 0.459 14 D N 1.102 121.603 120.400 0.169 0.000 2.668 14 D HA 0.265 4.905 4.640 0.001 0.000 0.247 14 D C -0.170 176.276 176.300 0.243 0.000 1.268 14 D CA -0.017 54.098 54.000 0.191 0.000 0.842 14 D CB 0.730 41.661 40.800 0.219 0.000 1.399 14 D HN 0.427 nan 8.370 nan 0.000 0.530 15 S N -0.374 115.420 115.700 0.156 0.000 2.650 15 S HA -0.060 4.410 4.470 0.001 0.000 0.219 15 S C 1.871 176.529 174.600 0.095 0.000 0.960 15 S CA 0.460 58.739 58.200 0.131 0.000 0.925 15 S CB 0.099 63.357 63.200 0.097 0.000 0.775 15 S HN 0.505 nan 8.310 nan 0.000 0.525 16 S N 0.589 116.343 115.700 0.090 0.000 2.489 16 S HA 0.065 4.535 4.470 0.001 0.000 0.228 16 S C 0.726 175.336 174.600 0.017 0.000 0.995 16 S CA 0.237 58.465 58.200 0.047 0.000 0.934 16 S CB 0.041 63.263 63.200 0.037 0.000 0.771 16 S HN 0.312 nan 8.310 nan 0.000 0.522 17 T N -0.188 114.369 114.554 0.005 0.000 2.909 17 T HA 0.499 4.850 4.350 0.001 0.000 0.299 17 T C 0.450 175.048 174.700 -0.169 0.000 1.073 17 T CA -0.426 61.607 62.100 -0.111 0.000 0.999 17 T CB 1.859 70.608 68.868 -0.199 0.000 1.098 17 T HN 0.084 nan 8.240 nan 0.000 0.477 18 S N 1.911 117.514 115.700 -0.162 0.000 2.453 18 S HA 0.477 4.948 4.470 0.001 0.000 0.231 18 S C 0.730 175.191 174.600 -0.233 0.000 1.005 18 S CA 0.411 58.543 58.200 -0.115 0.000 0.949 18 S CB -0.048 63.110 63.200 -0.070 0.000 0.774 18 S HN 1.046 nan 8.310 nan 0.000 0.510 19 A N 0.203 122.737 122.820 -0.477 0.000 2.586 19 A HA 0.734 5.055 4.320 0.001 0.000 0.291 19 A C -1.197 175.965 177.584 -0.703 0.000 1.062 19 A CA -0.454 51.246 52.037 -0.562 0.000 0.666 19 A CB 0.162 19.022 19.000 -0.234 0.000 1.281 19 A HN 0.391 nan 8.150 nan 0.000 0.421 20 A N 0.846 123.257 122.820 -0.680 0.000 2.484 20 A HA 0.484 4.805 4.320 0.001 0.000 0.268 20 A C 1.132 178.507 177.584 -0.349 0.000 1.114 20 A CA 0.494 52.075 52.037 -0.759 0.000 0.780 20 A CB -0.538 18.064 19.000 -0.663 0.000 1.061 20 A HN 1.878 nan 8.150 nan 0.000 0.505 21 S N 1.433 116.985 115.700 -0.247 0.000 2.593 21 S HA 0.279 4.750 4.470 0.001 0.000 0.217 21 S C 0.670 175.238 174.600 -0.054 0.000 0.966 21 S CA 0.380 58.508 58.200 -0.120 0.000 0.914 21 S CB -0.264 62.882 63.200 -0.091 0.000 0.776 21 S HN 1.200 nan 8.310 nan 0.000 0.523 22 S N 0.572 116.258 115.700 -0.023 0.000 2.596 22 S HA 0.458 4.929 4.470 0.001 0.000 0.270 22 S C 0.670 175.300 174.600 0.050 0.000 1.155 22 S CA -0.002 58.210 58.200 0.019 0.000 0.827 22 S CB 1.161 64.383 63.200 0.037 0.000 1.130 22 S HN 0.257 nan 8.310 nan 0.000 0.467 23 S N 1.976 117.703 115.700 0.045 0.000 2.481 23 S HA 0.023 4.494 4.470 0.001 0.000 0.231 23 S C 0.900 175.550 174.600 0.084 0.000 0.996 23 S CA 0.459 58.695 58.200 0.060 0.000 0.942 23 S CB -0.525 62.700 63.200 0.042 0.000 0.768 23 S HN 0.689 nan 8.310 nan 0.000 0.520 24 N N 0.351 119.098 118.700 0.078 0.000 2.336 24 N HA 0.081 4.822 4.740 0.001 0.000 0.189 24 N C 0.966 176.519 175.510 0.072 0.000 1.113 24 N CA 0.230 53.319 53.050 0.066 0.000 0.858 24 N CB -0.313 38.195 38.487 0.034 0.000 0.970 24 N HN 0.548 nan 8.380 nan 0.000 0.471 25 Y N 1.734 122.018 120.300 -0.026 0.000 2.069 25 Y HA -0.365 4.187 4.550 0.002 0.000 0.278 25 Y C 2.396 178.251 175.900 -0.076 0.000 1.175 25 Y CA 1.691 59.753 58.100 -0.063 0.000 1.134 25 Y CB -0.498 37.922 38.460 -0.068 0.000 0.965 25 Y HN 0.045 nan 8.280 nan 0.000 0.498 26 c N 0.737 119.385 118.600 0.081 0.000 2.429 26 c HA -0.183 4.388 4.570 0.001 0.000 0.277 26 c C 2.515 176.553 174.090 -0.086 0.000 1.262 26 c CA 1.297 57.615 56.329 -0.017 0.000 1.733 26 c CB -1.394 41.206 42.510 0.151 0.000 2.010 26 c HN 0.640 nan 8.230 nan 0.000 0.483 27 N N 0.595 119.313 118.700 0.030 0.000 2.166 27 N HA -0.129 4.611 4.740 0.001 0.000 0.186 27 N C 1.821 177.305 175.510 -0.043 0.000 1.019 27 N CA 1.286 54.377 53.050 0.068 0.000 0.856 27 N CB -0.406 38.127 38.487 0.078 0.000 0.993 27 N HN 0.673 nan 8.380 nan 0.000 0.426 28 Q N -0.441 119.280 119.800 -0.131 0.000 2.033 28 Q HA 0.080 4.421 4.340 0.001 0.000 0.196 28 Q C 1.949 177.784 176.000 -0.275 0.000 0.970 28 Q CA 0.847 56.540 55.803 -0.183 0.000 0.828 28 Q CB -0.001 28.617 28.738 -0.199 0.000 0.895 28 Q HN 0.242 nan 8.270 nan 0.000 0.440 29 M N -0.079 119.232 119.600 -0.481 0.000 2.117 29 M HA -0.111 4.370 4.480 0.001 0.000 0.262 29 M C 2.102 178.237 176.300 -0.274 0.000 1.065 29 M CA 1.328 56.281 55.300 -0.579 0.000 1.114 29 M CB -0.680 31.179 32.600 -1.236 0.000 1.361 29 M HN 0.305 nan 8.290 nan 0.000 0.408 30 M N 0.084 119.554 119.600 -0.217 0.000 2.108 30 M HA -0.194 4.287 4.480 0.001 0.000 0.261 30 M C 2.013 178.261 176.300 -0.087 0.000 1.066 30 M CA 1.690 56.885 55.300 -0.174 0.000 1.107 30 M CB -1.224 31.107 32.600 -0.449 0.000 1.356 30 M HN 0.259 nan 8.290 nan 0.000 0.406 31 K N 0.140 120.498 120.400 -0.069 0.000 2.007 31 K HA -0.072 4.248 4.320 0.001 0.000 0.206 31 K C 2.113 178.684 176.600 -0.050 0.000 1.047 31 K CA 1.742 58.010 56.287 -0.033 0.000 0.937 31 K CB -0.291 32.194 32.500 -0.025 0.000 0.718 31 K HN 0.399 nan 8.250 nan 0.000 0.438 32 S N 0.921 116.570 115.700 -0.084 0.000 2.419 32 S HA -0.081 4.390 4.470 0.001 0.000 0.233 32 S C 1.665 176.227 174.600 -0.064 0.000 1.016 32 S CA 0.805 58.956 58.200 -0.082 0.000 0.974 32 S CB -0.079 63.051 63.200 -0.116 0.000 0.786 32 S HN 0.133 nan 8.310 nan 0.000 0.492 33 R N 1.151 121.616 120.500 -0.057 0.000 2.359 33 R HA 0.273 4.614 4.340 0.001 0.000 0.231 33 R C 0.093 176.376 176.300 -0.028 0.000 0.913 33 R CA 0.152 56.235 56.100 -0.028 0.000 1.075 33 R CB -1.165 29.149 30.300 0.023 0.000 1.087 33 R HN 0.465 nan 8.270 nan 0.000 0.515 34 N N 0.412 119.097 118.700 -0.025 0.000 2.780 34 N HA -0.152 4.588 4.740 0.001 0.000 0.248 34 N C 0.015 175.517 175.510 -0.013 0.000 1.102 34 N CA 0.399 53.441 53.050 -0.012 0.000 0.697 34 N CB -1.337 37.145 38.487 -0.009 0.000 1.028 34 N HN 0.266 nan 8.380 nan 0.000 0.554 35 L N -1.251 119.959 121.223 -0.023 0.000 2.607 35 L HA 0.186 4.526 4.340 0.001 0.000 0.228 35 L C 1.577 178.465 176.870 0.030 0.000 1.123 35 L CA 1.065 55.885 54.840 -0.033 0.000 0.890 35 L CB 0.046 42.042 42.059 -0.104 0.000 1.103 35 L HN 0.356 nan 8.230 nan 0.000 0.468 36 T N -5.802 108.794 114.554 0.071 0.000 3.132 36 T HA 0.149 4.499 4.350 0.001 0.000 0.274 36 T C 1.516 176.326 174.700 0.184 0.000 1.011 36 T CA -0.462 61.730 62.100 0.154 0.000 0.899 36 T CB 0.327 69.296 68.868 0.168 0.000 1.089 36 T HN -0.082 nan 8.240 nan 0.000 0.543 37 K N 2.242 122.714 120.400 0.120 0.000 1.971 37 K HA -0.118 4.202 4.320 0.001 0.000 0.221 37 K C 1.387 178.101 176.600 0.191 0.000 1.050 37 K CA 2.067 58.426 56.287 0.121 0.000 0.967 37 K CB -0.343 32.194 32.500 0.062 0.000 0.733 37 K HN 0.460 nan 8.250 nan 0.000 0.445 38 D N 0.135 120.592 120.400 0.094 0.000 2.327 38 D HA -0.007 4.633 4.640 0.001 0.000 0.205 38 D C 0.658 176.802 176.300 -0.259 0.000 0.989 38 D CA 0.325 54.321 54.000 -0.007 0.000 0.873 38 D CB 0.588 41.365 40.800 -0.038 0.000 0.955 38 D HN 0.331 nan 8.370 nan 0.000 0.515 39 R N -1.237 119.180 120.500 -0.138 0.000 2.728 39 R HA 0.414 4.755 4.340 0.001 0.000 0.274 39 R C -1.523 174.816 176.300 0.065 0.000 1.030 39 R CA -0.765 55.176 56.100 -0.265 0.000 0.876 39 R CB 0.464 30.625 30.300 -0.231 0.000 1.259 39 R HN -0.203 nan 8.270 nan 0.000 0.468 40 c N 1.834 120.507 118.600 0.122 0.000 2.442 40 c HA 0.274 4.845 4.570 0.001 0.000 0.362 40 c C 0.451 174.634 174.090 0.156 0.000 1.242 40 c CA -0.319 56.132 56.329 0.202 0.000 1.741 40 c CB -0.490 42.111 42.510 0.150 0.000 2.378 40 c HN 0.724 nan 8.230 nan 0.000 0.549 41 K N 4.814 125.315 120.400 0.170 0.000 2.453 41 K HA 0.028 4.349 4.320 0.001 0.000 0.280 41 K C -1.478 175.233 176.600 0.185 0.000 1.045 41 K CA -0.624 55.725 56.287 0.104 0.000 1.059 41 K CB 0.651 33.162 32.500 0.018 0.000 0.901 41 K HN 0.357 nan 8.250 nan 0.000 0.475 42 P HA -0.198 nan 4.420 nan 0.000 0.214 42 P C -0.557 176.839 177.300 0.160 0.000 1.163 42 P CA 0.933 64.101 63.100 0.114 0.000 0.889 42 P CB 0.235 31.972 31.700 0.062 0.000 0.790 43 V N -2.184 117.792 119.914 0.104 0.000 3.049 43 V HA 0.574 4.694 4.120 0.001 0.000 0.309 43 V C -0.824 175.250 176.094 -0.033 0.000 1.148 43 V CA -0.707 61.635 62.300 0.071 0.000 0.990 43 V CB 2.142 33.995 31.823 0.051 0.000 1.039 43 V HN -0.070 nan 8.190 nan 0.000 0.430 44 N N 0.087 118.715 118.700 -0.121 0.000 2.452 44 N HA 0.529 5.270 4.740 0.001 0.000 0.277 44 N C -1.328 173.937 175.510 -0.408 0.000 1.078 44 N CA -0.224 52.634 53.050 -0.321 0.000 0.947 44 N CB 2.277 40.479 38.487 -0.475 0.000 1.655 44 N HN 0.732 nan 8.380 nan 0.000 0.490 45 T N 2.947 117.169 114.554 -0.552 0.000 2.771 45 T HA 0.493 4.844 4.350 0.001 0.000 0.281 45 T C -0.821 173.445 174.700 -0.724 0.000 0.982 45 T CA -0.122 61.627 62.100 -0.585 0.000 0.978 45 T CB 0.095 68.461 68.868 -0.837 0.000 0.930 45 T HN 0.235 nan 8.240 nan 0.000 0.447 46 F N 1.967 121.746 119.950 -0.284 0.000 2.421 46 F HA 0.530 5.057 4.527 0.001 0.000 0.337 46 F C 0.180 175.707 175.800 -0.455 0.000 1.105 46 F CA -0.968 56.851 58.000 -0.301 0.000 1.049 46 F CB 1.308 40.228 39.000 -0.134 0.000 1.139 46 F HN 0.186 nan 8.300 nan 0.000 0.479 47 V N 3.656 123.447 119.914 -0.205 0.000 2.394 47 V HA 0.218 4.339 4.120 0.001 0.000 0.282 47 V C -0.020 175.928 176.094 -0.245 0.000 1.031 47 V CA -0.773 61.416 62.300 -0.185 0.000 0.881 47 V CB 1.044 32.888 31.823 0.035 0.000 0.982 47 V HN 0.646 nan 8.190 nan 0.000 0.451 48 H N 3.306 122.427 119.070 0.084 0.000 2.533 48 H HA 0.452 5.009 4.556 0.001 0.000 0.281 48 H C -0.061 175.296 175.328 0.049 0.000 1.238 48 H CA -0.226 55.854 56.048 0.052 0.000 1.024 48 H CB 0.282 30.046 29.762 0.002 0.000 1.604 48 H HN 0.613 nan 8.280 nan 0.000 0.531 49 E N 0.698 120.975 120.200 0.127 0.000 2.339 49 E HA 0.230 4.581 4.350 0.001 0.000 0.262 49 E C 0.184 176.841 176.600 0.096 0.000 0.934 49 E CA -0.755 55.706 56.400 0.101 0.000 0.802 49 E CB 2.040 31.792 29.700 0.086 0.000 1.275 49 E HN 0.292 nan 8.360 nan 0.000 0.427 50 S N 0.246 115.992 115.700 0.076 0.000 2.573 50 S HA -0.016 4.455 4.470 0.001 0.000 0.277 50 S C 1.202 175.846 174.600 0.074 0.000 1.346 50 S CA -0.488 57.753 58.200 0.069 0.000 1.034 50 S CB 0.507 63.738 63.200 0.052 0.000 0.879 50 S HN 0.524 nan 8.310 nan 0.000 0.528 51 L N 2.732 123.999 121.223 0.074 0.000 2.042 51 L HA 0.011 4.351 4.340 0.001 0.000 0.210 51 L C 2.608 179.508 176.870 0.049 0.000 1.076 51 L CA 2.439 57.326 54.840 0.078 0.000 0.749 51 L CB -1.563 40.539 42.059 0.072 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -1.043 121.799 122.820 0.037 0.000 1.933 52 A HA -0.221 4.100 4.320 0.001 0.000 0.218 52 A C 1.958 179.551 177.584 0.015 0.000 1.175 52 A CA 1.882 53.931 52.037 0.020 0.000 0.628 52 A CB -0.787 18.225 19.000 0.020 0.000 0.814 52 A HN 0.514 nan 8.150 nan 0.000 0.444 53 D N -0.771 119.646 120.400 0.029 0.000 2.224 53 D HA -0.039 4.601 4.640 0.001 0.000 0.205 53 D C 1.876 178.188 176.300 0.020 0.000 0.965 53 D CA 1.003 55.020 54.000 0.028 0.000 0.852 53 D CB -0.024 40.802 40.800 0.043 0.000 0.947 53 D HN 0.237 nan 8.370 nan 0.000 0.494 54 V N 0.347 120.281 119.914 0.032 0.000 2.535 54 V HA -0.137 3.984 4.120 0.001 0.000 0.246 54 V C 2.214 178.274 176.094 -0.056 0.000 1.045 54 V CA 1.141 63.458 62.300 0.028 0.000 1.058 54 V CB -0.340 31.555 31.823 0.120 0.000 0.689 54 V HN 0.160 nan 8.190 nan 0.000 0.461 55 Q N 0.230 119.994 119.800 -0.061 0.000 2.167 55 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 55 Q C 2.337 178.256 176.000 -0.135 0.000 0.970 55 Q CA 1.508 57.238 55.803 -0.120 0.000 0.855 55 Q CB -0.358 28.333 28.738 -0.078 0.000 0.911 55 Q HN 0.654 nan 8.270 nan 0.000 0.438 56 A N 0.462 123.229 122.820 -0.089 0.000 2.070 56 A HA -0.099 4.221 4.320 0.001 0.000 0.220 56 A C 2.204 179.696 177.584 -0.154 0.000 1.159 56 A CA 0.861 52.844 52.037 -0.090 0.000 0.656 56 A CB -0.405 18.574 19.000 -0.036 0.000 0.800 56 A HN 0.208 nan 8.150 nan 0.000 0.453 57 V N -1.006 118.805 119.914 -0.171 0.000 2.720 57 V HA -0.289 3.832 4.120 0.001 0.000 0.256 57 V C 2.228 178.104 176.094 -0.363 0.000 1.082 57 V CA 1.692 63.862 62.300 -0.216 0.000 1.101 57 V CB -1.186 30.549 31.823 -0.148 0.000 0.693 57 V HN 0.710 nan 8.190 nan 0.000 0.479 58 c N -0.464 117.856 118.600 -0.465 0.000 2.466 58 c HA 0.007 4.578 4.570 0.001 0.000 0.283 58 c C 2.327 175.895 174.090 -0.870 0.000 1.472 58 c CA 0.850 56.668 56.329 -0.851 0.000 1.765 58 c CB -1.286 40.858 42.510 -0.609 0.000 1.724 58 c HN 0.524 nan 8.230 nan 0.000 0.560 59 S N -0.602 114.827 115.700 -0.450 0.000 2.663 59 S HA 0.148 4.619 4.470 0.001 0.000 0.243 59 S C 0.802 175.309 174.600 -0.156 0.000 1.009 59 S CA -0.161 57.907 58.200 -0.220 0.000 0.988 59 S CB 0.180 63.324 63.200 -0.095 0.000 0.896 59 S HN 0.669 nan 8.310 nan 0.000 0.502 60 Q N 1.059 120.704 119.800 -0.258 0.000 3.065 60 Q HA 0.362 4.703 4.340 0.001 0.000 0.207 60 Q C -0.095 175.797 176.000 -0.180 0.000 1.165 60 Q CA -0.685 54.816 55.803 -0.504 0.000 0.371 60 Q CB 0.299 28.488 28.738 -0.916 0.000 5.665 60 Q HN 0.028 nan 8.270 nan 0.000 0.313 61 K N 2.447 122.679 120.400 -0.280 0.000 2.378 61 K HA 0.070 4.391 4.320 0.001 0.000 0.288 61 K C -0.729 175.875 176.600 0.007 0.000 1.057 61 K CA -0.019 56.272 56.287 0.006 0.000 0.971 61 K CB 0.168 32.690 32.500 0.035 0.000 0.975 61 K HN 0.327 nan 8.250 nan 0.000 0.475 62 N N 3.628 122.312 118.700 -0.027 0.000 2.431 62 N HA 0.032 4.772 4.740 0.001 0.000 0.265 62 N C -0.300 175.100 175.510 -0.183 0.000 1.184 62 N CA 0.056 52.972 53.050 -0.224 0.000 0.943 62 N CB 0.987 39.381 38.487 -0.155 0.000 1.080 62 N HN 0.294 nan 8.380 nan 0.000 0.477 63 V N -1.214 118.555 119.914 -0.242 0.000 3.160 63 V HA 0.869 4.990 4.120 0.001 0.000 0.310 63 V C -0.356 175.642 176.094 -0.160 0.000 1.181 63 V CA -1.267 60.940 62.300 -0.154 0.000 1.047 63 V CB 1.446 33.200 31.823 -0.114 0.000 1.068 63 V HN 0.562 nan 8.190 nan 0.000 0.441 64 A N 0.441 123.198 122.820 -0.106 0.000 2.310 64 A HA 0.729 5.050 4.320 0.001 0.000 0.299 64 A C 0.311 177.854 177.584 -0.068 0.000 1.147 64 A CA -0.269 51.717 52.037 -0.087 0.000 0.818 64 A CB 0.302 19.265 19.000 -0.062 0.000 1.096 64 A HN 1.291 nan 8.150 nan 0.000 0.495 65 c N 1.063 119.632 118.600 -0.053 0.000 2.480 65 c HA 0.283 4.854 4.570 0.001 0.000 0.358 65 c C 1.943 176.029 174.090 -0.007 0.000 1.309 65 c CA -0.650 55.669 56.329 -0.016 0.000 2.465 65 c CB 0.177 42.693 42.510 0.011 0.000 2.379 65 c HN 1.045 nan 8.230 nan 0.000 0.642 66 K N 1.496 121.907 120.400 0.019 0.000 2.103 66 K HA -0.165 4.155 4.320 0.001 0.000 0.207 66 K C 1.516 178.123 176.600 0.011 0.000 1.048 66 K CA 1.975 58.273 56.287 0.019 0.000 0.930 66 K CB -0.240 32.285 32.500 0.041 0.000 0.716 66 K HN 0.789 nan 8.250 nan 0.000 0.444 67 N N -0.231 118.474 118.700 0.009 0.000 2.515 67 N HA -0.019 4.722 4.740 0.001 0.000 0.191 67 N C 0.947 176.443 175.510 -0.023 0.000 1.182 67 N CA 1.066 54.110 53.050 -0.010 0.000 0.879 67 N CB 0.446 38.915 38.487 -0.029 0.000 0.984 67 N HN 0.292 nan 8.380 nan 0.000 0.453 68 G N -0.911 107.874 108.800 -0.024 0.000 2.195 68 G HA2 -0.294 3.667 3.960 0.001 0.000 0.246 68 G HA3 -0.294 3.667 3.960 0.001 0.000 0.246 68 G C -0.191 174.686 174.900 -0.038 0.000 0.984 68 G CA 0.070 45.153 45.100 -0.029 0.000 0.633 68 G HN 0.495 nan 8.290 nan 0.000 0.525 69 Q N 0.259 120.030 119.800 -0.048 0.000 2.421 69 Q HA 0.450 4.791 4.340 0.001 0.000 0.255 69 Q C 1.547 177.511 176.000 -0.059 0.000 1.013 69 Q CA 0.878 56.648 55.803 -0.055 0.000 0.895 69 Q CB 0.651 29.343 28.738 -0.076 0.000 1.271 69 Q HN 0.502 nan 8.270 nan 0.000 0.460 70 T N -2.953 111.565 114.554 -0.060 0.000 3.044 70 T HA 0.019 4.369 4.350 0.001 0.000 0.260 70 T C 0.518 175.149 174.700 -0.114 0.000 1.019 70 T CA -0.327 61.724 62.100 -0.082 0.000 0.921 70 T CB 0.048 68.877 68.868 -0.065 0.000 1.053 70 T HN 0.608 nan 8.240 nan 0.000 0.533 71 N N 1.039 119.693 118.700 -0.077 0.000 2.597 71 N HA 0.168 4.909 4.740 0.001 0.000 0.269 71 N C -0.445 175.012 175.510 -0.089 0.000 1.204 71 N CA -0.398 52.624 53.050 -0.046 0.000 0.947 71 N CB -0.793 37.737 38.487 0.071 0.000 1.258 71 N HN 0.282 nan 8.380 nan 0.000 0.508 72 c N 0.380 118.832 118.600 -0.246 0.000 2.399 72 c HA 0.629 5.200 4.570 0.001 0.000 0.348 72 c C -0.639 173.155 174.090 -0.494 0.000 1.183 72 c CA -0.365 55.845 56.329 -0.199 0.000 2.023 72 c CB 0.161 42.606 42.510 -0.108 0.000 2.361 72 c HN 0.472 nan 8.230 nan 0.000 0.521 73 Y N 0.398 120.633 120.300 -0.108 0.000 2.534 73 Y HA 0.497 5.047 4.550 0.001 0.000 0.345 73 Y C -0.137 175.672 175.900 -0.152 0.000 1.031 73 Y CA -0.551 57.474 58.100 -0.125 0.000 1.022 73 Y CB 1.254 39.629 38.460 -0.141 0.000 1.292 73 Y HN 0.583 nan 8.280 nan 0.000 0.459 74 Q N 1.897 121.694 119.800 -0.004 0.000 2.316 74 Q HA 0.506 4.847 4.340 0.001 0.000 0.264 74 Q C -0.696 175.260 176.000 -0.073 0.000 0.987 74 Q CA -0.886 54.886 55.803 -0.053 0.000 0.852 74 Q CB 1.507 30.200 28.738 -0.074 0.000 1.287 74 Q HN 0.840 nan 8.270 nan 0.000 0.448 75 S N 2.915 118.602 115.700 -0.022 0.000 2.558 75 S HA -0.003 4.468 4.470 0.001 0.000 0.288 75 S C 0.540 175.205 174.600 0.107 0.000 1.318 75 S CA -0.248 57.950 58.200 -0.003 0.000 1.056 75 S CB 0.310 63.557 63.200 0.078 0.000 0.853 75 S HN 0.650 nan 8.310 nan 0.000 0.505 76 Y N 1.950 122.318 120.300 0.113 0.000 2.242 76 Y HA 0.022 4.573 4.550 0.002 0.000 0.291 76 Y C 1.909 177.933 175.900 0.208 0.000 1.137 76 Y CA 0.805 58.970 58.100 0.109 0.000 1.181 76 Y CB -0.787 37.715 38.460 0.069 0.000 0.989 76 Y HN 0.929 nan 8.280 nan 0.000 0.527 77 S N -1.444 114.461 115.700 0.343 0.000 2.751 77 S HA 0.510 4.981 4.470 0.001 0.000 0.310 77 S C 0.076 174.679 174.600 0.004 0.000 1.128 77 S CA -0.425 57.903 58.200 0.213 0.000 0.931 77 S CB 1.549 64.821 63.200 0.121 0.000 1.177 77 S HN 0.199 nan 8.310 nan 0.000 0.530 78 T N -0.587 113.831 114.554 -0.226 0.000 2.860 78 T HA 0.558 4.908 4.350 0.001 0.000 0.299 78 T C -0.073 174.579 174.700 -0.080 0.000 1.045 78 T CA -0.476 61.446 62.100 -0.297 0.000 1.071 78 T CB -0.116 68.599 68.868 -0.255 0.000 0.985 78 T HN 0.664 nan 8.240 nan 0.000 0.537 79 M N 1.538 121.114 119.600 -0.039 0.000 2.572 79 M HA 0.364 4.845 4.480 0.001 0.000 0.299 79 M C -0.024 176.295 176.300 0.033 0.000 1.205 79 M CA -0.878 54.434 55.300 0.022 0.000 0.876 79 M CB 2.689 35.322 32.600 0.055 0.000 1.728 79 M HN 0.774 nan 8.290 nan 0.000 0.458 80 S N 3.121 118.856 115.700 0.058 0.000 2.481 80 S HA 0.576 5.046 4.470 0.001 0.000 0.276 80 S C -0.666 173.993 174.600 0.099 0.000 1.247 80 S CA -0.556 57.696 58.200 0.087 0.000 1.053 80 S CB -0.337 62.930 63.200 0.113 0.000 0.925 80 S HN 0.523 nan 8.310 nan 0.000 0.491 81 I N 1.805 122.426 120.570 0.085 0.000 3.042 81 I HA 0.722 4.892 4.170 0.001 0.000 0.310 81 I C -0.754 175.407 176.117 0.074 0.000 1.117 81 I CA -0.767 60.541 61.300 0.014 0.000 1.003 81 I CB 2.475 40.485 38.000 0.016 0.000 1.228 81 I HN 0.317 nan 8.210 nan 0.000 0.443 82 T N 1.576 116.157 114.554 0.044 0.000 2.840 82 T HA 0.293 4.643 4.350 0.001 0.000 0.287 82 T C -1.161 173.607 174.700 0.114 0.000 0.991 82 T CA -0.279 61.904 62.100 0.137 0.000 0.964 82 T CB 0.983 69.998 68.868 0.245 0.000 0.954 82 T HN 0.570 nan 8.240 nan 0.000 0.438 83 D N 2.257 122.711 120.400 0.089 0.000 2.274 83 D HA 0.325 4.965 4.640 0.001 0.000 0.239 83 D C -0.618 175.747 176.300 0.109 0.000 1.104 83 D CA -0.212 53.824 54.000 0.061 0.000 0.840 83 D CB 0.876 41.710 40.800 0.057 0.000 1.100 83 D HN 0.503 nan 8.370 nan 0.000 0.477 84 c N 4.779 123.435 118.600 0.093 0.000 2.298 84 c HA 0.556 5.126 4.570 0.001 0.000 0.323 84 c C 0.093 174.294 174.090 0.185 0.000 1.284 84 c CA -0.860 55.550 56.329 0.136 0.000 1.577 84 c CB 0.045 42.578 42.510 0.039 0.000 2.249 84 c HN 0.553 nan 8.230 nan 0.000 0.497 85 R N 2.017 122.691 120.500 0.290 0.000 2.673 85 R HA 0.547 4.888 4.340 0.001 0.000 0.281 85 R C -0.878 175.567 176.300 0.242 0.000 0.991 85 R CA -0.576 55.689 56.100 0.275 0.000 0.896 85 R CB 1.351 31.732 30.300 0.135 0.000 1.201 85 R HN 0.626 nan 8.270 nan 0.000 0.457 86 E N 1.972 122.218 120.200 0.077 0.000 2.502 86 E HA -0.049 4.302 4.350 0.001 0.000 0.261 86 E C 0.088 176.618 176.600 -0.116 0.000 0.974 86 E CA 0.950 57.202 56.400 -0.246 0.000 0.936 86 E CB 0.806 30.379 29.700 -0.211 0.000 0.926 86 E HN 0.655 nan 8.360 nan 0.000 0.459 87 T N -0.513 113.951 114.554 -0.149 0.000 2.884 87 T HA 0.351 4.702 4.350 0.001 0.000 0.277 87 T C 1.303 175.962 174.700 -0.069 0.000 0.976 87 T CA -0.389 61.669 62.100 -0.070 0.000 0.956 87 T CB 1.514 70.353 68.868 -0.049 0.000 1.113 87 T HN 0.422 nan 8.240 nan 0.000 0.554 88 G N 0.065 108.841 108.800 -0.039 0.000 2.422 88 G HA2 -0.091 3.870 3.960 0.001 0.000 0.218 88 G HA3 -0.091 3.870 3.960 0.001 0.000 0.218 88 G C 1.458 176.337 174.900 -0.036 0.000 1.140 88 G CA 0.584 45.666 45.100 -0.032 0.000 0.775 88 G HN 0.692 nan 8.290 nan 0.000 0.545 89 S N -0.123 115.552 115.700 -0.041 0.000 2.562 89 S HA 0.179 4.650 4.470 0.001 0.000 0.221 89 S C 1.268 175.835 174.600 -0.054 0.000 0.975 89 S CA -0.074 58.103 58.200 -0.039 0.000 0.918 89 S CB 0.142 63.324 63.200 -0.031 0.000 0.772 89 S HN 0.308 nan 8.310 nan 0.000 0.531 90 S N 2.119 117.769 115.700 -0.084 0.000 2.549 90 S HA 0.365 4.836 4.470 0.001 0.000 0.283 90 S C -0.355 174.207 174.600 -0.063 0.000 1.320 90 S CA -0.125 58.007 58.200 -0.113 0.000 1.058 90 S CB 0.348 63.420 63.200 -0.214 0.000 0.882 90 S HN 0.232 nan 8.310 nan 0.000 0.498 91 K N 4.172 124.548 120.400 -0.039 0.000 2.635 91 K HA 0.206 4.526 4.320 0.001 0.000 0.266 91 K C -1.611 175.006 176.600 0.030 0.000 1.033 91 K CA -0.553 55.737 56.287 0.006 0.000 0.919 91 K CB 0.144 32.642 32.500 -0.004 0.000 1.289 91 K HN 0.613 nan 8.250 nan 0.000 0.463 92 Y N 5.748 126.031 120.300 -0.028 0.000 2.904 92 Y HA 0.046 4.596 4.550 0.001 0.000 0.336 92 Y C -1.300 174.594 175.900 -0.009 0.000 1.263 92 Y CA -0.383 57.709 58.100 -0.013 0.000 1.547 92 Y CB 0.783 39.240 38.460 -0.005 0.000 1.272 92 Y HN 0.613 nan 8.280 nan 0.000 0.596 93 P HA 0.004 nan 4.420 nan 0.000 0.249 93 P C -0.741 176.355 177.300 -0.341 0.000 1.229 93 P CA 0.634 63.157 63.100 -0.963 0.000 0.788 93 P CB 0.280 31.472 31.700 -0.846 0.000 1.072 94 N N 0.595 119.181 118.700 -0.190 0.000 3.188 94 N HA 0.075 4.816 4.740 0.001 0.000 0.279 94 N C -0.327 175.151 175.510 -0.054 0.000 1.213 94 N CA -0.121 52.873 53.050 -0.093 0.000 1.138 94 N CB -0.407 38.035 38.487 -0.076 0.000 1.417 94 N HN 0.101 nan 8.380 nan 0.000 0.526 95 c N 1.224 119.815 118.600 -0.016 0.000 2.648 95 c HA 0.500 5.071 4.570 0.001 0.000 0.419 95 c C 1.147 175.193 174.090 -0.074 0.000 1.352 95 c CA -0.690 55.624 56.329 -0.025 0.000 1.816 95 c CB -0.946 41.655 42.510 0.152 0.000 2.598 95 c HN 0.585 nan 8.230 nan 0.000 0.598 96 A N 3.300 125.948 122.820 -0.286 0.000 2.386 96 A HA 0.868 5.189 4.320 0.001 0.000 0.311 96 A C -1.396 175.898 177.584 -0.485 0.000 1.068 96 A CA -0.383 51.532 52.037 -0.203 0.000 0.743 96 A CB 0.828 19.758 19.000 -0.116 0.000 1.258 96 A HN 0.802 nan 8.150 nan 0.000 0.429 97 Y N 0.390 120.705 120.300 0.025 0.000 2.553 97 Y HA 0.532 5.083 4.550 0.001 0.000 0.347 97 Y C 0.085 176.011 175.900 0.043 0.000 1.019 97 Y CA -0.871 57.251 58.100 0.037 0.000 1.032 97 Y CB 2.337 40.826 38.460 0.048 0.000 1.284 97 Y HN 0.746 nan 8.280 nan 0.000 0.466 98 K N -0.506 120.021 120.400 0.212 0.000 2.164 98 K HA 0.696 5.017 4.320 0.001 0.000 0.258 98 K C -1.113 175.589 176.600 0.169 0.000 0.951 98 K CA -0.618 55.756 56.287 0.145 0.000 0.844 98 K CB 1.399 33.954 32.500 0.091 0.000 1.099 98 K HN 0.452 nan 8.250 nan 0.000 0.435 99 T N 2.608 117.248 114.554 0.143 0.000 2.744 99 T HA 0.312 4.663 4.350 0.001 0.000 0.291 99 T C -0.736 174.023 174.700 0.097 0.000 0.957 99 T CA -0.606 61.582 62.100 0.147 0.000 1.002 99 T CB 0.896 69.860 68.868 0.160 0.000 0.919 99 T HN 0.620 nan 8.240 nan 0.000 0.468 100 T N 4.484 119.094 114.554 0.093 0.000 2.809 100 T HA 0.344 4.694 4.350 0.001 0.000 0.284 100 T C -0.120 174.610 174.700 0.050 0.000 0.992 100 T CA -0.749 61.388 62.100 0.062 0.000 0.957 100 T CB 1.368 70.273 68.868 0.061 0.000 0.942 100 T HN 0.470 nan 8.240 nan 0.000 0.439 101 Q N 1.568 121.383 119.800 0.026 0.000 2.259 101 Q HA 0.734 5.074 4.340 0.001 0.000 0.249 101 Q C -0.320 175.695 176.000 0.026 0.000 0.914 101 Q CA -0.366 55.447 55.803 0.017 0.000 0.904 101 Q CB 1.350 30.079 28.738 -0.015 0.000 1.213 101 Q HN 0.851 nan 8.270 nan 0.000 0.428 102 A N 2.678 125.519 122.820 0.035 0.000 2.599 102 A HA 0.666 4.986 4.320 0.001 0.000 0.290 102 A C -1.517 176.084 177.584 0.028 0.000 1.101 102 A CA -0.949 51.106 52.037 0.030 0.000 0.674 102 A CB 1.468 20.490 19.000 0.037 0.000 1.277 102 A HN 0.797 nan 8.150 nan 0.000 0.419 103 N N 0.456 119.163 118.700 0.011 0.000 2.617 103 N HA 0.502 5.242 4.740 0.001 0.000 0.263 103 N C -1.143 174.344 175.510 -0.039 0.000 1.074 103 N CA -0.365 52.679 53.050 -0.009 0.000 0.841 103 N CB 1.557 40.034 38.487 -0.017 0.000 1.221 103 N HN 0.555 nan 8.380 nan 0.000 0.529 104 K N 0.357 120.735 120.400 -0.037 0.000 2.466 104 K HA 0.440 4.760 4.320 0.001 0.000 0.260 104 K C -0.898 175.652 176.600 -0.084 0.000 1.011 104 K CA -0.909 55.346 56.287 -0.054 0.000 0.871 104 K CB 1.751 34.277 32.500 0.043 0.000 1.404 104 K HN 0.384 nan 8.250 nan 0.000 0.450 105 H N 1.278 120.376 119.070 0.046 0.000 2.615 105 H HA 0.264 4.821 4.556 0.001 0.000 0.363 105 H C 0.065 175.400 175.328 0.012 0.000 1.148 105 H CA 0.006 56.072 56.048 0.030 0.000 1.401 105 H CB 0.817 30.590 29.762 0.019 0.000 1.461 105 H HN 0.491 nan 8.280 nan 0.000 0.588 106 I N -0.276 120.351 120.570 0.094 0.000 2.693 106 I HA 0.549 4.720 4.170 0.001 0.000 0.303 106 I C -0.691 175.316 176.117 -0.185 0.000 1.025 106 I CA -0.977 60.280 61.300 -0.072 0.000 1.086 106 I CB 1.896 39.884 38.000 -0.021 0.000 1.268 106 I HN 0.304 nan 8.210 nan 0.000 0.440 107 I N 5.522 125.850 120.570 -0.403 0.000 2.465 107 I HA 0.592 4.763 4.170 0.001 0.000 0.291 107 I C -0.537 175.304 176.117 -0.461 0.000 1.014 107 I CA -0.929 60.183 61.300 -0.313 0.000 1.093 107 I CB 2.091 39.957 38.000 -0.222 0.000 1.267 107 I HN 0.599 nan 8.210 nan 0.000 0.431 108 V N 2.421 122.181 119.914 -0.257 0.000 3.078 108 V HA 0.941 5.061 4.120 0.001 0.000 0.311 108 V C -0.443 175.629 176.094 -0.037 0.000 1.138 108 V CA -0.780 61.394 62.300 -0.209 0.000 1.007 108 V CB 1.744 33.427 31.823 -0.234 0.000 1.045 108 V HN 0.758 nan 8.190 nan 0.000 0.432 109 A N 1.351 124.201 122.820 0.049 0.000 2.301 109 A HA 0.817 5.138 4.320 0.001 0.000 0.312 109 A C -0.181 177.364 177.584 -0.064 0.000 1.182 109 A CA -0.350 51.724 52.037 0.061 0.000 0.826 109 A CB 0.725 19.789 19.000 0.107 0.000 1.134 109 A HN 1.210 nan 8.150 nan 0.000 0.501 110 c N 1.217 119.755 118.600 -0.104 0.000 2.493 110 c HA 0.852 5.422 4.570 0.001 0.000 0.326 110 c C 0.138 173.998 174.090 -0.383 0.000 1.200 110 c CA -0.405 55.668 56.329 -0.426 0.000 1.739 110 c CB 0.946 42.941 42.510 -0.857 0.000 2.300 110 c HN 0.981 nan 8.230 nan 0.000 0.500 111 E N 0.014 119.987 120.200 -0.378 0.000 2.430 111 E HA 0.590 4.941 4.350 0.001 0.000 0.279 111 E C -0.231 176.389 176.600 0.032 0.000 1.003 111 E CA -0.223 56.146 56.400 -0.051 0.000 0.801 111 E CB 2.176 31.874 29.700 -0.003 0.000 1.313 111 E HN 1.270 nan 8.360 nan 0.000 0.459 112 G N 1.346 110.246 108.800 0.167 0.000 2.760 112 G HA2 -0.253 3.707 3.960 0.001 0.000 0.246 112 G HA3 -0.253 3.707 3.960 0.001 0.000 0.246 112 G C -0.813 174.193 174.900 0.177 0.000 1.359 112 G CA -0.144 45.036 45.100 0.134 0.000 0.861 112 G HN 0.628 nan 8.290 nan 0.000 0.541 113 N N 0.632 119.388 118.700 0.093 0.000 2.577 113 N HA 0.571 5.312 4.740 0.001 0.000 0.275 113 N C -2.373 173.165 175.510 0.046 0.000 1.091 113 N CA -1.224 51.868 53.050 0.069 0.000 0.843 113 N CB 1.065 39.573 38.487 0.035 0.000 1.295 113 N HN 0.584 nan 8.380 nan 0.000 0.530 114 P HA -0.005 nan 4.420 nan 0.000 0.268 114 P C -1.300 176.057 177.300 0.094 0.000 1.205 114 P CA 0.026 63.159 63.100 0.055 0.000 0.771 114 P CB 0.305 32.020 31.700 0.026 0.000 0.858 115 Y N 3.498 123.764 120.300 -0.057 0.000 2.585 115 Y HA 0.380 4.931 4.550 0.001 0.000 0.354 115 Y C 0.113 175.945 175.900 -0.113 0.000 1.024 115 Y CA -0.411 57.642 58.100 -0.078 0.000 1.321 115 Y CB -0.129 38.280 38.460 -0.085 0.000 1.151 115 Y HN 0.228 nan 8.280 nan 0.000 0.525 116 V N 3.993 123.733 119.914 -0.291 0.000 3.141 116 V HA 0.763 4.883 4.120 0.001 0.000 0.312 116 V C -2.971 172.860 176.094 -0.438 0.000 1.157 116 V CA -3.330 58.777 62.300 -0.321 0.000 1.041 116 V CB 1.978 33.694 31.823 -0.179 0.000 1.071 116 V HN 0.470 nan 8.190 nan 0.000 0.441 117 P HA 0.343 nan 4.420 nan 0.000 0.271 117 P C 0.294 177.228 177.300 -0.610 0.000 1.216 117 P CA 0.190 62.849 63.100 -0.735 0.000 0.771 117 P CB 1.025 31.937 31.700 -1.313 0.000 0.864 118 V N -0.691 119.047 119.914 -0.294 0.000 3.337 118 V HA 0.425 4.545 4.120 0.001 0.000 0.307 118 V C -0.258 175.993 176.094 0.263 0.000 1.505 118 V CA 0.024 62.329 62.300 0.008 0.000 1.072 118 V CB -0.918 30.912 31.823 0.011 0.000 0.929 118 V HN 0.634 nan 8.190 nan 0.000 0.455 119 H N -0.132 119.026 119.070 0.146 0.000 3.151 119 H HA 0.532 5.089 4.556 0.001 0.000 0.333 119 H C -2.194 173.288 175.328 0.258 0.000 1.093 119 H CA -0.692 55.503 56.048 0.246 0.000 1.342 119 H CB 1.635 31.450 29.762 0.088 0.000 1.983 119 H HN 0.154 nan 8.280 nan 0.000 0.503 120 F N 4.796 124.504 119.950 -0.403 0.000 2.391 120 F HA 0.248 4.775 4.527 0.000 0.000 0.359 120 F C 0.529 175.877 175.800 -0.754 0.000 1.122 120 F CA -0.263 57.430 58.000 -0.512 0.000 1.120 120 F CB 1.065 39.438 39.000 -1.045 0.000 1.142 120 F HN 0.798 nan 8.300 nan 0.000 0.483 121 D N 3.609 123.539 120.400 -0.785 0.000 2.216 121 D HA 0.400 5.041 4.640 0.001 0.000 0.208 121 D C -0.199 175.984 176.300 -0.197 0.000 0.960 121 D CA 1.214 54.982 54.000 -0.387 0.000 0.861 121 D CB 0.451 41.174 40.800 -0.128 0.000 0.985 121 D HN 0.660 nan 8.370 nan 0.000 0.493 122 A N -1.190 121.398 122.820 -0.387 0.000 2.479 122 A HA 0.491 4.812 4.320 0.001 0.000 0.297 122 A C -1.445 176.069 177.584 -0.116 0.000 0.967 122 A CA -0.277 51.727 52.037 -0.055 0.000 0.606 122 A CB 0.111 19.104 19.000 -0.013 0.000 1.382 122 A HN 0.228 nan 8.150 nan 0.000 0.457 123 S N -0.269 115.497 115.700 0.111 0.000 2.532 123 S HA 0.837 5.308 4.470 0.001 0.000 0.299 123 S C -0.076 174.581 174.600 0.094 0.000 1.105 123 S CA 0.019 58.291 58.200 0.120 0.000 1.018 123 S CB 0.928 64.268 63.200 0.234 0.000 1.021 123 S HN 2.269 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.366 62.300 0.111 0.000 1.235 124 V CB 0.000 31.867 31.823 0.073 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556