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 2w5l_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 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.941 122.149 120.200 0.014 0.000 2.558 2 E HA 0.129 4.480 4.350 0.001 0.000 0.255 2 E C 0.683 177.293 176.600 0.017 0.000 0.968 2 E CA 0.701 57.110 56.400 0.015 0.000 0.939 2 E CB 0.354 30.063 29.700 0.015 0.000 0.921 2 E HN 0.752 nan 8.360 nan 0.000 0.477 3 T N 1.393 115.957 114.554 0.017 0.000 2.813 3 T HA 0.270 4.621 4.350 0.001 0.000 0.297 3 T C 1.220 175.929 174.700 0.015 0.000 1.036 3 T CA -0.190 61.919 62.100 0.015 0.000 1.044 3 T CB 1.539 70.413 68.868 0.011 0.000 0.993 3 T HN 0.497 nan 8.240 nan 0.000 0.535 4 A N 1.604 124.426 122.820 0.003 0.000 1.902 4 A HA 0.165 4.486 4.320 0.001 0.000 0.217 4 A C 2.669 180.249 177.584 -0.008 0.000 1.181 4 A CA 1.836 53.862 52.037 -0.017 0.000 0.623 4 A CB -1.534 17.433 19.000 -0.055 0.000 0.818 4 A HN 1.264 nan 8.150 nan 0.000 0.443 5 A N -0.145 122.668 122.820 -0.010 0.000 1.902 5 A HA 0.170 4.491 4.320 0.001 0.000 0.217 5 A C 2.514 180.148 177.584 0.084 0.000 1.181 5 A CA 2.065 54.109 52.037 0.011 0.000 0.623 5 A CB -1.035 17.953 19.000 -0.020 0.000 0.818 5 A HN 1.070 nan 8.150 nan 0.000 0.443 6 A N -0.241 122.613 122.820 0.056 0.000 1.902 6 A HA -0.184 4.137 4.320 0.001 0.000 0.217 6 A C 2.128 179.751 177.584 0.064 0.000 1.181 6 A CA 2.057 54.129 52.037 0.059 0.000 0.623 6 A CB -0.466 18.555 19.000 0.034 0.000 0.818 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.487 118.948 120.400 0.058 0.000 2.057 7 K HA -0.174 4.147 4.320 0.001 0.000 0.207 7 K C 1.787 178.420 176.600 0.056 0.000 1.049 7 K CA 1.689 57.999 56.287 0.040 0.000 0.931 7 K CB -0.348 32.175 32.500 0.039 0.000 0.714 7 K HN 0.410 nan 8.250 nan 0.000 0.440 8 F N 2.247 122.192 119.950 -0.009 0.000 2.126 8 F HA -0.186 4.341 4.527 0.000 0.000 0.299 8 F C 1.809 177.648 175.800 0.065 0.000 1.096 8 F CA 1.777 59.818 58.000 0.068 0.000 1.255 8 F CB -0.017 39.011 39.000 0.047 0.000 0.997 8 F HN 0.144 nan 8.300 nan 0.000 0.479 9 E N -0.107 120.212 120.200 0.198 0.000 2.077 9 E HA -0.272 4.079 4.350 0.001 0.000 0.193 9 E C 2.333 178.921 176.600 -0.020 0.000 0.989 9 E CA 1.280 57.741 56.400 0.102 0.000 0.800 9 E CB -0.339 29.440 29.700 0.130 0.000 0.746 9 E HN 0.412 nan 8.360 nan 0.000 0.452 10 R N 1.019 121.500 120.500 -0.032 0.000 2.081 10 R HA -0.165 4.175 4.340 0.001 0.000 0.235 10 R C 2.200 178.423 176.300 -0.128 0.000 1.131 10 R CA 1.565 57.633 56.100 -0.053 0.000 0.960 10 R CB 0.068 30.343 30.300 -0.042 0.000 0.856 10 R HN 0.187 nan 8.270 nan 0.000 0.436 11 Q N -1.531 118.078 119.800 -0.317 0.000 2.245 11 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 11 Q C 0.947 176.371 176.000 -0.959 0.000 0.955 11 Q CA 0.858 56.274 55.803 -0.645 0.000 0.870 11 Q CB 0.442 28.648 28.738 -0.885 0.000 0.945 11 Q HN 0.594 nan 8.270 nan 0.000 0.461 12 H N -2.185 116.593 119.070 -0.486 0.000 3.440 12 H HA 0.251 4.807 4.556 0.001 0.000 0.259 12 H C 0.070 175.231 175.328 -0.278 0.000 1.120 12 H CA -0.006 55.663 56.048 -0.632 0.000 1.191 12 H CB 0.952 30.104 29.762 -1.018 0.000 1.537 12 H HN 0.077 nan 8.280 nan 0.000 0.547 13 M N 1.493 121.085 119.600 -0.014 0.000 2.180 13 M HA 0.219 4.700 4.480 0.001 0.000 0.350 13 M C -0.577 175.808 176.300 0.141 0.000 1.125 13 M CA -0.298 55.048 55.300 0.077 0.000 1.031 13 M CB 1.547 34.203 32.600 0.093 0.000 1.623 13 M HN -0.019 nan 8.290 nan 0.000 0.451 14 D N 1.128 121.611 120.400 0.137 0.000 2.429 14 D HA 0.319 4.960 4.640 0.001 0.000 0.255 14 D C 0.096 176.524 176.300 0.213 0.000 1.257 14 D CA -0.041 54.053 54.000 0.156 0.000 0.890 14 D CB 0.808 41.717 40.800 0.181 0.000 1.267 14 D HN 0.422 nan 8.370 nan 0.000 0.521 15 S N 0.091 115.874 115.700 0.138 0.000 2.515 15 S HA -0.097 4.374 4.470 0.001 0.000 0.231 15 S C 1.828 176.484 174.600 0.094 0.000 0.987 15 S CA 0.335 58.608 58.200 0.122 0.000 0.936 15 S CB 0.180 63.433 63.200 0.088 0.000 0.766 15 S HN 0.414 nan 8.310 nan 0.000 0.528 16 S N 1.552 117.301 115.700 0.081 0.000 2.423 16 S HA -0.046 4.425 4.470 0.001 0.000 0.231 16 S C 1.045 175.652 174.600 0.013 0.000 1.014 16 S CA 1.198 59.422 58.200 0.041 0.000 0.965 16 S CB -0.235 62.983 63.200 0.028 0.000 0.785 16 S HN 0.758 nan 8.310 nan 0.000 0.495 17 T N -1.053 113.501 114.554 0.000 0.000 2.912 17 T HA 0.555 4.906 4.350 0.001 0.000 0.288 17 T C 0.851 175.415 174.700 -0.226 0.000 1.030 17 T CA -0.078 61.943 62.100 -0.133 0.000 1.020 17 T CB 1.745 70.482 68.868 -0.219 0.000 1.056 17 T HN 0.070 nan 8.240 nan 0.000 0.480 18 S N 0.677 116.241 115.700 -0.226 0.000 2.478 18 S HA 0.546 5.017 4.470 0.001 0.000 0.222 18 S C 0.776 175.196 174.600 -0.299 0.000 1.008 18 S CA 0.061 58.159 58.200 -0.171 0.000 0.928 18 S CB -0.288 62.861 63.200 -0.084 0.000 0.781 18 S HN 1.424 nan 8.310 nan 0.000 0.518 19 A N 0.318 122.844 122.820 -0.490 0.000 2.610 19 A HA 0.801 5.122 4.320 0.001 0.000 0.291 19 A C -0.431 176.796 177.584 -0.595 0.000 1.086 19 A CA -0.549 51.201 52.037 -0.477 0.000 0.677 19 A CB 0.220 19.096 19.000 -0.206 0.000 1.278 19 A HN 1.111 nan 8.150 nan 0.000 0.414 20 A N 0.842 123.373 122.820 -0.482 0.000 2.540 20 A HA 0.431 4.752 4.320 0.001 0.000 0.268 20 A C 1.591 178.957 177.584 -0.363 0.000 1.061 20 A CA 1.239 52.945 52.037 -0.553 0.000 0.821 20 A CB -1.239 17.592 19.000 -0.282 0.000 0.970 20 A HN 2.373 nan 8.150 nan 0.000 0.524 21 S N 2.150 117.630 115.700 -0.368 0.000 2.369 21 S HA 0.077 4.548 4.470 0.001 0.000 0.225 21 S C 1.296 175.871 174.600 -0.041 0.000 1.043 21 S CA 2.091 60.224 58.200 -0.111 0.000 1.074 21 S CB -0.399 62.836 63.200 0.058 0.000 0.962 21 S HN 2.253 nan 8.310 nan 0.000 0.433 22 S N -2.135 113.579 115.700 0.023 0.000 2.672 22 S HA 0.492 4.963 4.470 0.001 0.000 0.271 22 S C 0.740 175.380 174.600 0.066 0.000 1.171 22 S CA 0.452 58.672 58.200 0.032 0.000 0.817 22 S CB 0.841 64.062 63.200 0.035 0.000 1.150 22 S HN 0.788 nan 8.310 nan 0.000 0.478 23 S N 0.118 115.848 115.700 0.050 0.000 2.440 23 S HA -0.096 4.375 4.470 0.001 0.000 0.238 23 S C 1.620 176.270 174.600 0.084 0.000 1.010 23 S CA 1.532 59.769 58.200 0.062 0.000 0.972 23 S CB -1.772 61.453 63.200 0.042 0.000 0.774 23 S HN 1.287 nan 8.310 nan 0.000 0.501 24 N N 0.034 118.781 118.700 0.078 0.000 2.422 24 N HA 0.090 4.831 4.740 0.001 0.000 0.181 24 N C 1.326 176.881 175.510 0.075 0.000 1.080 24 N CA 0.464 53.553 53.050 0.066 0.000 0.893 24 N CB -0.975 37.532 38.487 0.033 0.000 0.973 24 N HN 0.600 nan 8.380 nan 0.000 0.456 25 Y N 0.685 120.974 120.300 -0.019 0.000 2.040 25 Y HA -0.374 4.177 4.550 0.002 0.000 0.275 25 Y C 2.636 178.496 175.900 -0.066 0.000 1.171 25 Y CA 2.428 60.496 58.100 -0.054 0.000 1.123 25 Y CB -0.773 37.656 38.460 -0.051 0.000 0.963 25 Y HN 0.417 nan 8.280 nan 0.000 0.493 26 c N 0.747 119.394 118.600 0.077 0.000 2.432 26 c HA -0.212 4.359 4.570 0.001 0.000 0.277 26 c C 2.528 176.556 174.090 -0.104 0.000 1.249 26 c CA 1.313 57.623 56.329 -0.032 0.000 1.725 26 c CB -1.472 41.121 42.510 0.139 0.000 2.028 26 c HN 0.658 nan 8.230 nan 0.000 0.477 27 N N 0.565 119.291 118.700 0.044 0.000 2.061 27 N HA -0.185 4.556 4.740 0.001 0.000 0.193 27 N C 1.842 177.327 175.510 -0.042 0.000 1.030 27 N CA 1.254 54.352 53.050 0.079 0.000 0.856 27 N CB -0.697 37.842 38.487 0.087 0.000 1.023 27 N HN 0.620 nan 8.380 nan 0.000 0.424 28 Q N -0.083 119.642 119.800 -0.125 0.000 2.046 28 Q HA -0.032 4.308 4.340 0.001 0.000 0.200 28 Q C 1.727 177.572 176.000 -0.259 0.000 0.975 28 Q CA 1.000 56.700 55.803 -0.173 0.000 0.836 28 Q CB 0.049 28.676 28.738 -0.185 0.000 0.896 28 Q HN 0.289 nan 8.270 nan 0.000 0.428 29 M N -0.344 118.987 119.600 -0.448 0.000 2.236 29 M HA -0.080 4.401 4.480 0.001 0.000 0.266 29 M C 2.125 178.263 176.300 -0.271 0.000 1.070 29 M CA 0.868 55.839 55.300 -0.548 0.000 1.137 29 M CB -0.695 31.201 32.600 -1.172 0.000 1.378 29 M HN 0.226 nan 8.290 nan 0.000 0.426 30 M N 0.035 119.506 119.600 -0.216 0.000 2.159 30 M HA -0.194 4.287 4.480 0.001 0.000 0.263 30 M C 2.084 178.337 176.300 -0.077 0.000 1.063 30 M CA 1.546 56.751 55.300 -0.159 0.000 1.110 30 M CB -1.233 31.086 32.600 -0.467 0.000 1.374 30 M HN 0.272 nan 8.290 nan 0.000 0.411 31 K N 0.401 120.761 120.400 -0.067 0.000 2.007 31 K HA -0.108 4.213 4.320 0.001 0.000 0.206 31 K C 2.109 178.681 176.600 -0.047 0.000 1.047 31 K CA 1.798 58.067 56.287 -0.031 0.000 0.937 31 K CB 0.038 32.525 32.500 -0.023 0.000 0.718 31 K HN 0.354 nan 8.250 nan 0.000 0.438 32 S N 0.406 116.056 115.700 -0.083 0.000 2.423 32 S HA -0.031 4.439 4.470 0.001 0.000 0.231 32 S C 1.571 176.134 174.600 -0.063 0.000 1.014 32 S CA 0.467 58.619 58.200 -0.080 0.000 0.965 32 S CB -0.125 63.007 63.200 -0.113 0.000 0.785 32 S HN 0.223 nan 8.310 nan 0.000 0.495 33 R N 1.695 122.161 120.500 -0.056 0.000 2.335 33 R HA 0.264 4.605 4.340 0.001 0.000 0.223 33 R C -0.004 176.281 176.300 -0.024 0.000 0.940 33 R CA -0.026 56.058 56.100 -0.027 0.000 1.086 33 R CB -1.139 29.176 30.300 0.025 0.000 1.073 33 R HN 0.469 nan 8.270 nan 0.000 0.504 34 N N 0.683 119.371 118.700 -0.020 0.000 2.747 34 N HA -0.178 4.563 4.740 0.001 0.000 0.249 34 N C 0.161 175.671 175.510 0.001 0.000 1.107 34 N CA 0.555 53.602 53.050 -0.005 0.000 0.707 34 N CB -1.296 37.188 38.487 -0.004 0.000 1.054 34 N HN 0.287 nan 8.380 nan 0.000 0.555 35 L N -0.215 121.005 121.223 -0.005 0.000 2.628 35 L HA 0.111 4.452 4.340 0.001 0.000 0.229 35 L C 1.611 178.514 176.870 0.055 0.000 1.137 35 L CA 0.962 55.797 54.840 -0.007 0.000 0.909 35 L CB 0.125 42.146 42.059 -0.064 0.000 1.137 35 L HN 0.224 nan 8.230 nan 0.000 0.470 36 T N -5.251 109.355 114.554 0.087 0.000 3.200 36 T HA 0.076 4.427 4.350 0.001 0.000 0.284 36 T C 1.326 176.152 174.700 0.210 0.000 1.009 36 T CA -0.430 61.771 62.100 0.169 0.000 0.907 36 T CB 0.352 69.324 68.868 0.173 0.000 1.120 36 T HN 0.118 nan 8.240 nan 0.000 0.534 37 K N 1.415 121.903 120.400 0.148 0.000 2.031 37 K HA -0.082 4.239 4.320 0.001 0.000 0.205 37 K C 0.853 177.589 176.600 0.226 0.000 1.049 37 K CA 1.716 58.094 56.287 0.151 0.000 0.939 37 K CB -0.004 32.543 32.500 0.078 0.000 0.717 37 K HN 0.145 nan 8.250 nan 0.000 0.438 38 D N 0.139 120.615 120.400 0.128 0.000 2.366 38 D HA 0.041 4.682 4.640 0.001 0.000 0.205 38 D C 0.213 176.386 176.300 -0.212 0.000 1.022 38 D CA 0.372 54.378 54.000 0.011 0.000 0.868 38 D CB 0.482 41.272 40.800 -0.017 0.000 0.953 38 D HN 0.355 nan 8.370 nan 0.000 0.514 39 R N -1.726 118.712 120.500 -0.104 0.000 2.780 39 R HA 0.388 4.729 4.340 0.001 0.000 0.280 39 R C -1.436 174.947 176.300 0.137 0.000 1.016 39 R CA -0.772 55.193 56.100 -0.225 0.000 0.854 39 R CB 0.143 30.338 30.300 -0.175 0.000 1.293 39 R HN -0.159 nan 8.270 nan 0.000 0.483 40 c N 1.815 120.518 118.600 0.171 0.000 2.322 40 c HA 0.275 4.845 4.570 0.001 0.000 0.343 40 c C 0.587 174.780 174.090 0.171 0.000 1.190 40 c CA -0.391 56.068 56.329 0.216 0.000 1.704 40 c CB -0.571 42.025 42.510 0.143 0.000 2.293 40 c HN 0.645 nan 8.230 nan 0.000 0.523 41 K N 5.831 126.346 120.400 0.193 0.000 2.453 41 K HA 0.031 4.352 4.320 0.001 0.000 0.280 41 K C -1.066 175.664 176.600 0.217 0.000 1.045 41 K CA -0.622 55.747 56.287 0.136 0.000 1.059 41 K CB 0.822 33.362 32.500 0.066 0.000 0.901 41 K HN 0.419 nan 8.250 nan 0.000 0.475 42 P HA -0.087 nan 4.420 nan 0.000 0.220 42 P C -0.001 177.409 177.300 0.183 0.000 1.152 42 P CA 0.496 63.682 63.100 0.144 0.000 0.812 42 P CB 0.368 32.110 31.700 0.070 0.000 0.792 43 V N -0.618 119.371 119.914 0.125 0.000 2.932 43 V HA 0.635 4.756 4.120 0.001 0.000 0.307 43 V C -1.717 174.379 176.094 0.003 0.000 1.147 43 V CA -0.668 61.685 62.300 0.087 0.000 0.951 43 V CB 2.344 34.207 31.823 0.067 0.000 1.031 43 V HN -0.014 nan 8.190 nan 0.000 0.426 44 N N 1.804 120.461 118.700 -0.071 0.000 2.504 44 N HA 0.620 5.360 4.740 0.001 0.000 0.268 44 N C -1.404 173.912 175.510 -0.323 0.000 1.184 44 N CA -0.268 52.647 53.050 -0.226 0.000 0.875 44 N CB 2.610 40.869 38.487 -0.379 0.000 1.630 44 N HN 0.621 nan 8.380 nan 0.000 0.486 45 T N 2.179 116.441 114.554 -0.487 0.000 2.829 45 T HA 0.553 4.903 4.350 0.001 0.000 0.280 45 T C -1.025 173.236 174.700 -0.732 0.000 0.999 45 T CA -0.177 61.573 62.100 -0.584 0.000 0.983 45 T CB 0.266 68.603 68.868 -0.886 0.000 0.968 45 T HN 0.246 nan 8.240 nan 0.000 0.446 46 F N 1.489 121.273 119.950 -0.276 0.000 2.450 46 F HA 0.601 5.129 4.527 0.001 0.000 0.332 46 F C 0.024 175.554 175.800 -0.450 0.000 1.093 46 F CA -1.012 56.815 58.000 -0.288 0.000 1.003 46 F CB 1.482 40.408 39.000 -0.122 0.000 1.151 46 F HN 0.169 nan 8.300 nan 0.000 0.474 47 V N 3.087 122.879 119.914 -0.203 0.000 2.417 47 V HA 0.252 4.373 4.120 0.001 0.000 0.291 47 V C -0.265 175.694 176.094 -0.226 0.000 1.024 47 V CA -0.858 61.322 62.300 -0.200 0.000 0.861 47 V CB 1.135 32.966 31.823 0.013 0.000 0.985 47 V HN 0.638 nan 8.190 nan 0.000 0.436 48 H N 3.979 123.092 119.070 0.071 0.000 2.483 48 H HA 0.512 5.069 4.556 0.002 0.000 0.224 48 H C -0.226 175.129 175.328 0.044 0.000 1.690 48 H CA -0.219 55.855 56.048 0.044 0.000 1.217 48 H CB 0.266 30.026 29.762 -0.002 0.000 1.619 48 H HN 0.629 nan 8.280 nan 0.000 0.528 49 E N 0.637 120.913 120.200 0.128 0.000 2.433 49 E HA 0.213 4.564 4.350 0.001 0.000 0.273 49 E C -0.026 176.631 176.600 0.094 0.000 0.950 49 E CA -0.795 55.666 56.400 0.102 0.000 0.796 49 E CB 2.004 31.758 29.700 0.090 0.000 1.330 49 E HN 0.359 nan 8.360 nan 0.000 0.455 50 S N 0.147 115.894 115.700 0.077 0.000 2.573 50 S HA 0.012 4.482 4.470 0.001 0.000 0.277 50 S C 1.188 175.835 174.600 0.078 0.000 1.346 50 S CA -0.472 57.770 58.200 0.070 0.000 1.034 50 S CB 0.542 63.775 63.200 0.054 0.000 0.879 50 S HN 0.533 nan 8.310 nan 0.000 0.528 51 L N 2.665 123.934 121.223 0.077 0.000 2.042 51 L HA 0.033 4.374 4.340 0.001 0.000 0.210 51 L C 2.621 179.528 176.870 0.061 0.000 1.076 51 L CA 2.403 57.294 54.840 0.084 0.000 0.749 51 L CB -1.602 40.503 42.059 0.077 0.000 0.893 51 L HN 0.966 nan 8.230 nan 0.000 0.432 52 A N -0.871 121.976 122.820 0.046 0.000 1.908 52 A HA -0.236 4.085 4.320 0.001 0.000 0.218 52 A C 2.002 179.605 177.584 0.032 0.000 1.181 52 A CA 1.978 54.034 52.037 0.032 0.000 0.627 52 A CB -0.835 18.182 19.000 0.028 0.000 0.818 52 A HN 0.523 nan 8.150 nan 0.000 0.445 53 D N -0.575 119.851 120.400 0.044 0.000 2.178 53 D HA -0.065 4.576 4.640 0.001 0.000 0.202 53 D C 2.003 178.330 176.300 0.046 0.000 0.974 53 D CA 1.209 55.237 54.000 0.046 0.000 0.841 53 D CB -0.220 40.613 40.800 0.054 0.000 0.953 53 D HN 0.234 nan 8.370 nan 0.000 0.478 54 V N 0.633 120.584 119.914 0.062 0.000 2.407 54 V HA -0.187 3.934 4.120 0.001 0.000 0.245 54 V C 2.360 178.452 176.094 -0.004 0.000 1.041 54 V CA 1.310 63.652 62.300 0.071 0.000 1.040 54 V CB -0.429 31.493 31.823 0.165 0.000 0.671 54 V HN 0.165 nan 8.190 nan 0.000 0.455 55 Q N 0.082 119.872 119.800 -0.017 0.000 2.170 55 Q HA -0.161 4.180 4.340 0.001 0.000 0.203 55 Q C 2.318 178.269 176.000 -0.082 0.000 0.976 55 Q CA 1.638 57.395 55.803 -0.077 0.000 0.858 55 Q CB -0.397 28.312 28.738 -0.049 0.000 0.907 55 Q HN 0.669 nan 8.270 nan 0.000 0.433 56 A N 0.298 123.095 122.820 -0.038 0.000 2.125 56 A HA -0.095 4.226 4.320 0.001 0.000 0.219 56 A C 2.190 179.741 177.584 -0.055 0.000 1.156 56 A CA 0.837 52.857 52.037 -0.029 0.000 0.671 56 A CB -0.364 18.642 19.000 0.009 0.000 0.794 56 A HN 0.211 nan 8.150 nan 0.000 0.459 57 V N -0.937 118.933 119.914 -0.073 0.000 2.594 57 V HA -0.297 3.824 4.120 0.001 0.000 0.253 57 V C 2.310 178.293 176.094 -0.184 0.000 1.069 57 V CA 1.776 64.020 62.300 -0.093 0.000 1.082 57 V CB -1.164 30.622 31.823 -0.063 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N -0.247 118.178 118.600 -0.292 0.000 2.430 58 c HA -0.035 4.536 4.570 0.001 0.000 0.288 58 c C 2.432 176.169 174.090 -0.588 0.000 1.448 58 c CA 0.959 56.930 56.329 -0.597 0.000 1.784 58 c CB -1.315 40.911 42.510 -0.474 0.000 1.776 58 c HN 0.540 nan 8.230 nan 0.000 0.547 59 S N -0.492 115.057 115.700 -0.252 0.000 2.593 59 S HA 0.115 4.586 4.470 0.001 0.000 0.236 59 S C 0.867 175.474 174.600 0.012 0.000 0.991 59 S CA -0.101 58.036 58.200 -0.105 0.000 0.963 59 S CB 0.172 63.352 63.200 -0.032 0.000 0.865 59 S HN 0.689 nan 8.310 nan 0.000 0.488 60 Q N 1.301 121.085 119.800 -0.026 0.000 3.028 60 Q HA 0.332 4.673 4.340 0.001 0.000 0.204 60 Q C 0.141 176.121 176.000 -0.033 0.000 1.155 60 Q CA -0.609 55.136 55.803 -0.097 0.000 0.447 60 Q CB 0.258 28.750 28.738 -0.410 0.000 5.412 60 Q HN 0.056 nan 8.270 nan 0.000 0.322 61 K N 2.210 122.413 120.400 -0.329 0.000 2.316 61 K HA 0.055 4.376 4.320 0.001 0.000 0.289 61 K C -0.612 175.967 176.600 -0.034 0.000 1.070 61 K CA 0.058 56.276 56.287 -0.114 0.000 0.928 61 K CB 0.161 32.539 32.500 -0.203 0.000 1.039 61 K HN 0.399 nan 8.250 nan 0.000 0.480 62 N N 3.897 122.587 118.700 -0.015 0.000 2.475 62 N HA 0.092 4.833 4.740 0.001 0.000 0.267 62 N C -0.742 174.637 175.510 -0.220 0.000 1.169 62 N CA -0.410 52.483 53.050 -0.261 0.000 0.947 62 N CB 0.726 39.118 38.487 -0.159 0.000 1.061 62 N HN 0.372 nan 8.380 nan 0.000 0.466 63 V N 0.457 120.196 119.914 -0.292 0.000 3.078 63 V HA 0.774 4.895 4.120 0.001 0.000 0.311 63 V C -0.141 175.836 176.094 -0.194 0.000 1.138 63 V CA -1.238 60.947 62.300 -0.191 0.000 1.007 63 V CB 1.047 32.777 31.823 -0.154 0.000 1.045 63 V HN 0.685 nan 8.190 nan 0.000 0.432 64 A N 1.275 124.016 122.820 -0.132 0.000 2.477 64 A HA 0.511 4.832 4.320 0.001 0.000 0.246 64 A C 0.492 178.010 177.584 -0.109 0.000 1.078 64 A CA -0.033 51.938 52.037 -0.111 0.000 0.770 64 A CB -0.377 18.577 19.000 -0.076 0.000 1.011 64 A HN 1.207 nan 8.150 nan 0.000 0.494 65 c N 2.049 120.587 118.600 -0.102 0.000 2.656 65 c HA 0.170 4.741 4.570 0.001 0.000 0.391 65 c C 1.997 176.047 174.090 -0.066 0.000 1.300 65 c CA -0.471 55.806 56.329 -0.087 0.000 2.302 65 c CB 0.220 42.686 42.510 -0.073 0.000 2.655 65 c HN 1.030 nan 8.230 nan 0.000 0.656 66 K N 1.657 122.021 120.400 -0.059 0.000 2.211 66 K HA -0.167 4.153 4.320 0.001 0.000 0.204 66 K C 1.440 178.017 176.600 -0.039 0.000 1.047 66 K CA 1.787 58.048 56.287 -0.044 0.000 0.935 66 K CB -0.160 32.319 32.500 -0.035 0.000 0.728 66 K HN 0.768 nan 8.250 nan 0.000 0.452 67 N N -0.370 118.304 118.700 -0.044 0.000 2.398 67 N HA -0.012 4.729 4.740 0.001 0.000 0.188 67 N C 1.002 176.491 175.510 -0.035 0.000 1.122 67 N CA 0.995 54.021 53.050 -0.040 0.000 0.866 67 N CB 0.529 38.987 38.487 -0.048 0.000 0.970 67 N HN 0.231 nan 8.380 nan 0.000 0.462 68 G N -0.714 108.063 108.800 -0.038 0.000 2.195 68 G HA2 -0.308 3.653 3.960 0.001 0.000 0.246 68 G HA3 -0.308 3.653 3.960 0.001 0.000 0.246 68 G C -0.157 174.722 174.900 -0.035 0.000 0.984 68 G CA 0.228 45.307 45.100 -0.035 0.000 0.633 68 G HN 0.516 nan 8.290 nan 0.000 0.525 69 Q N 0.164 119.943 119.800 -0.035 0.000 2.454 69 Q HA 0.459 4.800 4.340 0.001 0.000 0.247 69 Q C 1.456 177.427 176.000 -0.048 0.000 1.028 69 Q CA 0.781 56.566 55.803 -0.030 0.000 0.910 69 Q CB 0.498 29.226 28.738 -0.017 0.000 1.276 69 Q HN 0.500 nan 8.270 nan 0.000 0.489 70 T N -2.689 111.839 114.554 -0.044 0.000 3.176 70 T HA 0.044 4.395 4.350 0.001 0.000 0.263 70 T C 0.403 175.033 174.700 -0.116 0.000 1.021 70 T CA -0.422 61.630 62.100 -0.079 0.000 0.905 70 T CB -0.135 68.697 68.868 -0.060 0.000 1.057 70 T HN 0.614 nan 8.240 nan 0.000 0.558 71 N N 0.718 119.378 118.700 -0.067 0.000 2.378 71 N HA 0.146 4.887 4.740 0.001 0.000 0.243 71 N C -0.490 174.949 175.510 -0.119 0.000 1.137 71 N CA -0.445 52.600 53.050 -0.010 0.000 0.862 71 N CB -0.754 37.819 38.487 0.144 0.000 1.116 71 N HN 0.290 nan 8.380 nan 0.000 0.499 72 c N 0.645 119.037 118.600 -0.347 0.000 2.366 72 c HA 0.585 5.156 4.570 0.001 0.000 0.345 72 c C -0.694 172.997 174.090 -0.664 0.000 1.209 72 c CA -0.452 55.684 56.329 -0.322 0.000 2.050 72 c CB -0.278 42.112 42.510 -0.200 0.000 2.359 72 c HN 0.418 nan 8.230 nan 0.000 0.527 73 Y N 0.837 121.064 120.300 -0.123 0.000 2.457 73 Y HA 0.486 5.037 4.550 0.002 0.000 0.343 73 Y C -0.044 175.753 175.900 -0.172 0.000 0.994 73 Y CA -0.477 57.542 58.100 -0.135 0.000 1.031 73 Y CB 1.149 39.536 38.460 -0.122 0.000 1.246 73 Y HN 0.609 nan 8.280 nan 0.000 0.449 74 Q N 2.212 121.964 119.800 -0.080 0.000 2.293 74 Q HA 0.495 4.836 4.340 0.001 0.000 0.261 74 Q C -0.530 175.362 176.000 -0.180 0.000 0.960 74 Q CA -0.852 54.878 55.803 -0.122 0.000 0.882 74 Q CB 1.289 29.945 28.738 -0.136 0.000 1.275 74 Q HN 0.815 nan 8.270 nan 0.000 0.445 75 S N 3.083 118.737 115.700 -0.077 0.000 2.549 75 S HA 0.041 4.512 4.470 0.001 0.000 0.283 75 S C 0.353 174.974 174.600 0.035 0.000 1.320 75 S CA -0.273 57.897 58.200 -0.050 0.000 1.058 75 S CB 0.351 63.581 63.200 0.049 0.000 0.882 75 S HN 0.668 nan 8.310 nan 0.000 0.498 76 Y N 2.329 122.716 120.300 0.146 0.000 2.263 76 Y HA 0.029 4.580 4.550 0.000 0.000 0.292 76 Y C 1.929 177.972 175.900 0.237 0.000 1.130 76 Y CA 0.916 59.108 58.100 0.153 0.000 1.179 76 Y CB -0.753 37.759 38.460 0.087 0.000 0.998 76 Y HN 0.863 nan 8.280 nan 0.000 0.532 77 S N -0.301 115.576 115.700 0.295 0.000 2.654 77 S HA 0.404 4.875 4.470 0.001 0.000 0.283 77 S C 0.235 174.785 174.600 -0.084 0.000 1.180 77 S CA -0.553 57.726 58.200 0.132 0.000 1.021 77 S CB 1.353 64.608 63.200 0.092 0.000 1.018 77 S HN 0.270 nan 8.310 nan 0.000 0.532 78 T N 0.195 114.584 114.554 -0.275 0.000 2.898 78 T HA 0.542 4.892 4.350 0.001 0.000 0.301 78 T C -0.049 174.583 174.700 -0.114 0.000 1.049 78 T CA -0.576 61.310 62.100 -0.357 0.000 1.095 78 T CB -0.057 68.627 68.868 -0.307 0.000 0.976 78 T HN 0.700 nan 8.240 nan 0.000 0.539 79 M N 1.463 121.024 119.600 -0.066 0.000 2.619 79 M HA 0.390 4.871 4.480 0.001 0.000 0.297 79 M C -0.004 176.314 176.300 0.029 0.000 1.229 79 M CA -0.925 54.381 55.300 0.010 0.000 0.860 79 M CB 2.661 35.290 32.600 0.048 0.000 1.741 79 M HN 0.738 nan 8.290 nan 0.000 0.462 80 S N 2.963 118.699 115.700 0.061 0.000 2.474 80 S HA 0.610 5.080 4.470 0.001 0.000 0.276 80 S C -0.681 173.986 174.600 0.112 0.000 1.227 80 S CA -0.668 57.592 58.200 0.099 0.000 1.050 80 S CB -0.301 62.977 63.200 0.131 0.000 0.939 80 S HN 0.537 nan 8.310 nan 0.000 0.490 81 I N 1.951 122.575 120.570 0.090 0.000 2.892 81 I HA 0.708 4.879 4.170 0.001 0.000 0.306 81 I C -0.797 175.353 176.117 0.055 0.000 1.078 81 I CA -0.746 60.556 61.300 0.004 0.000 1.032 81 I CB 2.520 40.524 38.000 0.007 0.000 1.229 81 I HN 0.318 nan 8.210 nan 0.000 0.435 82 T N 2.265 116.828 114.554 0.015 0.000 2.809 82 T HA 0.353 4.703 4.350 0.001 0.000 0.284 82 T C -0.994 173.766 174.700 0.100 0.000 0.992 82 T CA -0.409 61.755 62.100 0.108 0.000 0.957 82 T CB 1.020 69.994 68.868 0.176 0.000 0.942 82 T HN 0.509 nan 8.240 nan 0.000 0.439 83 D N 1.897 122.343 120.400 0.077 0.000 2.264 83 D HA 0.367 5.008 4.640 0.001 0.000 0.250 83 D C -0.389 175.981 176.300 0.116 0.000 1.113 83 D CA -0.228 53.807 54.000 0.058 0.000 0.871 83 D CB 1.120 41.950 40.800 0.051 0.000 1.167 83 D HN 0.484 nan 8.370 nan 0.000 0.447 84 c N 2.017 120.675 118.600 0.096 0.000 2.345 84 c HA 0.647 5.218 4.570 0.001 0.000 0.323 84 c C 0.469 174.676 174.090 0.196 0.000 1.276 84 c CA -0.741 55.672 56.329 0.139 0.000 1.543 84 c CB 0.855 43.377 42.510 0.019 0.000 2.211 84 c HN 0.398 nan 8.230 nan 0.000 0.493 85 R N 1.654 122.333 120.500 0.297 0.000 2.575 85 R HA 0.378 4.719 4.340 0.001 0.000 0.293 85 R C -0.772 175.670 176.300 0.236 0.000 0.983 85 R CA -0.530 55.717 56.100 0.245 0.000 0.887 85 R CB 1.610 31.990 30.300 0.133 0.000 1.184 85 R HN 0.971 nan 8.270 nan 0.000 0.445 86 E N 1.965 122.231 120.200 0.110 0.000 2.366 86 E HA 0.070 4.421 4.350 0.001 0.000 0.266 86 E C 0.287 176.816 176.600 -0.118 0.000 1.015 86 E CA 0.258 56.539 56.400 -0.198 0.000 0.906 86 E CB 0.818 30.411 29.700 -0.177 0.000 0.979 86 E HN 0.768 nan 8.360 nan 0.000 0.443 87 T N 0.710 115.167 114.554 -0.161 0.000 2.788 87 T HA 0.228 4.579 4.350 0.001 0.000 0.287 87 T C 1.325 175.983 174.700 -0.071 0.000 1.007 87 T CA -0.286 61.767 62.100 -0.077 0.000 1.005 87 T CB 1.472 70.304 68.868 -0.060 0.000 1.012 87 T HN 0.456 nan 8.240 nan 0.000 0.530 88 G N 0.368 109.145 108.800 -0.039 0.000 2.422 88 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 88 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 88 G C 1.773 176.652 174.900 -0.035 0.000 1.146 88 G CA 0.876 45.958 45.100 -0.031 0.000 0.769 88 G HN 0.986 nan 8.290 nan 0.000 0.547 89 S N -0.132 115.545 115.700 -0.037 0.000 2.481 89 S HA 0.102 4.573 4.470 0.001 0.000 0.231 89 S C 1.411 175.983 174.600 -0.047 0.000 0.996 89 S CA 0.658 58.837 58.200 -0.034 0.000 0.942 89 S CB -0.234 62.949 63.200 -0.029 0.000 0.768 89 S HN 0.231 nan 8.310 nan 0.000 0.520 90 S N 2.271 117.926 115.700 -0.075 0.000 2.546 90 S HA 0.441 4.911 4.470 0.001 0.000 0.290 90 S C -0.196 174.374 174.600 -0.051 0.000 1.262 90 S CA 0.213 58.354 58.200 -0.098 0.000 1.083 90 S CB -0.145 62.941 63.200 -0.191 0.000 0.859 90 S HN 0.836 nan 8.310 nan 0.000 0.495 91 K N 4.697 125.081 120.400 -0.026 0.000 2.601 91 K HA 0.343 4.664 4.320 0.001 0.000 0.249 91 K C -0.959 175.671 176.600 0.050 0.000 0.966 91 K CA -0.770 55.528 56.287 0.019 0.000 0.827 91 K CB 0.569 33.076 32.500 0.012 0.000 1.178 91 K HN 0.770 nan 8.250 nan 0.000 0.437 92 Y N 4.450 124.735 120.300 -0.026 0.000 2.811 92 Y HA 0.161 4.711 4.550 0.001 0.000 0.334 92 Y C -0.796 175.099 175.900 -0.008 0.000 1.247 92 Y CA -0.625 57.468 58.100 -0.011 0.000 1.526 92 Y CB 1.183 39.641 38.460 -0.004 0.000 1.284 92 Y HN 0.639 nan 8.280 nan 0.000 0.586 93 P HA 0.084 nan 4.420 nan 0.000 0.255 93 P C -1.035 176.055 177.300 -0.350 0.000 1.248 93 P CA 0.446 63.000 63.100 -0.910 0.000 0.807 93 P CB 0.092 31.308 31.700 -0.805 0.000 1.150 94 N N 0.126 118.722 118.700 -0.173 0.000 3.229 94 N HA 0.149 4.890 4.740 0.001 0.000 0.275 94 N C -0.499 174.978 175.510 -0.055 0.000 1.225 94 N CA -0.332 52.663 53.050 -0.091 0.000 1.119 94 N CB -0.237 38.209 38.487 -0.068 0.000 1.392 94 N HN 0.072 nan 8.380 nan 0.000 0.520 95 c N 1.478 120.063 118.600 -0.026 0.000 2.637 95 c HA 0.662 5.233 4.570 0.001 0.000 0.418 95 c C 0.947 174.989 174.090 -0.080 0.000 1.319 95 c CA -0.687 55.619 56.329 -0.039 0.000 1.949 95 c CB -0.840 41.740 42.510 0.117 0.000 2.639 95 c HN 0.600 nan 8.230 nan 0.000 0.594 96 A N 2.808 125.446 122.820 -0.304 0.000 2.414 96 A HA 0.843 5.163 4.320 0.001 0.000 0.306 96 A C -1.526 175.767 177.584 -0.485 0.000 1.054 96 A CA -0.382 51.524 52.037 -0.217 0.000 0.724 96 A CB 0.816 19.750 19.000 -0.109 0.000 1.267 96 A HN 0.799 nan 8.150 nan 0.000 0.418 97 Y N 0.182 120.501 120.300 0.031 0.000 2.512 97 Y HA 0.623 5.174 4.550 0.002 0.000 0.348 97 Y C 0.616 176.546 175.900 0.049 0.000 0.990 97 Y CA -0.358 57.768 58.100 0.044 0.000 1.033 97 Y CB 1.905 40.400 38.460 0.058 0.000 1.259 97 Y HN 0.843 nan 8.280 nan 0.000 0.461 98 K N 0.516 121.036 120.400 0.200 0.000 2.172 98 K HA 0.684 5.005 4.320 0.001 0.000 0.276 98 K C -0.481 176.225 176.600 0.176 0.000 1.013 98 K CA -0.697 55.679 56.287 0.148 0.000 0.913 98 K CB 0.612 33.171 32.500 0.099 0.000 1.055 98 K HN 0.641 nan 8.250 nan 0.000 0.461 99 T N 2.648 117.291 114.554 0.149 0.000 2.743 99 T HA 0.456 4.806 4.350 0.001 0.000 0.292 99 T C -0.438 174.322 174.700 0.100 0.000 0.972 99 T CA -0.210 61.982 62.100 0.154 0.000 0.967 99 T CB 0.789 69.757 68.868 0.168 0.000 0.926 99 T HN 0.599 nan 8.240 nan 0.000 0.459 100 T N 3.667 118.277 114.554 0.094 0.000 2.812 100 T HA 0.455 4.805 4.350 0.001 0.000 0.282 100 T C -0.510 174.219 174.700 0.048 0.000 0.990 100 T CA -0.768 61.368 62.100 0.061 0.000 0.960 100 T CB 1.817 70.722 68.868 0.061 0.000 0.948 100 T HN 0.438 nan 8.240 nan 0.000 0.438 101 Q N 2.089 121.904 119.800 0.024 0.000 2.256 101 Q HA 0.767 5.108 4.340 0.001 0.000 0.257 101 Q C -1.142 174.873 176.000 0.026 0.000 0.936 101 Q CA -0.474 55.339 55.803 0.016 0.000 0.903 101 Q CB 1.242 29.965 28.738 -0.023 0.000 1.263 101 Q HN 0.900 nan 8.270 nan 0.000 0.440 102 A N 3.723 126.565 122.820 0.037 0.000 2.593 102 A HA 0.759 5.080 4.320 0.001 0.000 0.290 102 A C -1.491 176.114 177.584 0.035 0.000 1.126 102 A CA -0.988 51.069 52.037 0.035 0.000 0.695 102 A CB 1.557 20.583 19.000 0.043 0.000 1.290 102 A HN 0.824 nan 8.150 nan 0.000 0.414 103 N N 0.532 119.245 118.700 0.022 0.000 2.524 103 N HA 0.548 5.289 4.740 0.001 0.000 0.261 103 N C -1.087 174.414 175.510 -0.016 0.000 0.998 103 N CA -0.379 52.673 53.050 0.003 0.000 0.915 103 N CB 1.575 40.057 38.487 -0.008 0.000 1.187 103 N HN 0.551 nan 8.380 nan 0.000 0.507 104 K N 0.433 120.820 120.400 -0.021 0.000 2.495 104 K HA 0.402 4.723 4.320 0.001 0.000 0.268 104 K C -1.037 175.517 176.600 -0.077 0.000 1.008 104 K CA -0.887 55.390 56.287 -0.017 0.000 0.882 104 K CB 1.802 34.346 32.500 0.073 0.000 1.443 104 K HN 0.453 nan 8.250 nan 0.000 0.447 105 H N 1.560 120.657 119.070 0.046 0.000 2.652 105 H HA 0.205 4.762 4.556 0.002 0.000 0.349 105 H C 0.119 175.456 175.328 0.015 0.000 1.099 105 H CA -0.046 56.019 56.048 0.027 0.000 1.417 105 H CB 0.720 30.487 29.762 0.008 0.000 1.457 105 H HN 0.478 nan 8.280 nan 0.000 0.568 106 I N 0.383 121.011 120.570 0.097 0.000 2.577 106 I HA 0.487 4.657 4.170 0.001 0.000 0.305 106 I C -0.486 175.543 176.117 -0.146 0.000 0.986 106 I CA -0.812 60.478 61.300 -0.017 0.000 1.189 106 I CB 1.337 39.384 38.000 0.077 0.000 1.355 106 I HN 0.338 nan 8.210 nan 0.000 0.476 107 I N 6.244 126.600 120.570 -0.357 0.000 2.418 107 I HA 0.464 4.635 4.170 0.001 0.000 0.287 107 I C -0.434 175.413 176.117 -0.449 0.000 1.008 107 I CA -0.915 60.198 61.300 -0.311 0.000 1.104 107 I CB 1.885 39.739 38.000 -0.244 0.000 1.264 107 I HN 0.561 nan 8.210 nan 0.000 0.438 108 V N 2.713 122.477 119.914 -0.250 0.000 2.914 108 V HA 0.922 5.043 4.120 0.001 0.000 0.314 108 V C -0.042 176.002 176.094 -0.084 0.000 1.084 108 V CA -0.741 61.445 62.300 -0.191 0.000 0.963 108 V CB 1.708 33.431 31.823 -0.167 0.000 1.025 108 V HN 0.738 nan 8.190 nan 0.000 0.432 109 A N 1.975 124.765 122.820 -0.050 0.000 2.309 109 A HA 0.772 5.092 4.320 0.001 0.000 0.298 109 A C -0.114 177.401 177.584 -0.116 0.000 1.165 109 A CA -0.314 51.719 52.037 -0.006 0.000 0.821 109 A CB 0.505 19.558 19.000 0.088 0.000 1.102 109 A HN 1.160 nan 8.150 nan 0.000 0.500 110 c N 1.264 119.774 118.600 -0.150 0.000 2.561 110 c HA 0.848 5.419 4.570 0.001 0.000 0.319 110 c C 0.014 173.783 174.090 -0.536 0.000 1.198 110 c CA -0.497 55.510 56.329 -0.538 0.000 1.665 110 c CB 1.045 42.942 42.510 -1.021 0.000 2.258 110 c HN 0.959 nan 8.230 nan 0.000 0.493 111 E N 0.160 120.066 120.200 -0.490 0.000 2.430 111 E HA 0.622 4.973 4.350 0.001 0.000 0.279 111 E C -0.393 176.205 176.600 -0.004 0.000 1.003 111 E CA -0.386 55.955 56.400 -0.099 0.000 0.801 111 E CB 2.373 32.064 29.700 -0.015 0.000 1.313 111 E HN 1.278 nan 8.360 nan 0.000 0.459 112 G N 1.480 110.383 108.800 0.171 0.000 2.603 112 G HA2 -0.109 3.852 3.960 0.001 0.000 0.686 112 G HA3 -0.109 3.852 3.960 0.001 0.000 0.686 112 G C -1.287 173.704 174.900 0.152 0.000 1.286 112 G CA -0.625 44.543 45.100 0.114 0.000 0.871 112 G HN 0.481 nan 8.290 nan 0.000 0.568 113 N N 1.188 119.934 118.700 0.077 0.000 2.540 113 N HA 0.637 5.378 4.740 0.001 0.000 0.275 113 N C -1.436 174.094 175.510 0.034 0.000 1.053 113 N CA -1.094 51.990 53.050 0.056 0.000 0.876 113 N CB 1.153 39.658 38.487 0.030 0.000 1.284 113 N HN 0.715 nan 8.380 nan 0.000 0.518 114 P HA 0.137 nan 4.420 nan 0.000 0.272 114 P C -1.043 176.310 177.300 0.089 0.000 1.230 114 P CA -0.169 62.960 63.100 0.048 0.000 0.788 114 P CB 0.513 32.227 31.700 0.023 0.000 0.949 115 Y N 1.937 122.195 120.300 -0.069 0.000 2.452 115 Y HA 0.357 4.908 4.550 0.001 0.000 0.348 115 Y C 0.135 175.958 175.900 -0.128 0.000 0.985 115 Y CA -0.403 57.641 58.100 -0.094 0.000 1.214 115 Y CB -0.035 38.360 38.460 -0.108 0.000 1.136 115 Y HN 0.234 nan 8.280 nan 0.000 0.523 116 V N 4.194 123.933 119.914 -0.291 0.000 3.078 116 V HA 0.730 4.851 4.120 0.001 0.000 0.311 116 V C -2.964 172.857 176.094 -0.455 0.000 1.138 116 V CA -3.287 58.830 62.300 -0.306 0.000 1.007 116 V CB 1.996 33.710 31.823 -0.182 0.000 1.045 116 V HN 0.491 nan 8.190 nan 0.000 0.432 117 P HA 0.280 nan 4.420 nan 0.000 0.271 117 P C 0.540 177.364 177.300 -0.793 0.000 1.220 117 P CA 0.260 62.882 63.100 -0.797 0.000 0.768 117 P CB 1.081 32.009 31.700 -1.286 0.000 0.848 118 V N -0.133 119.448 119.914 -0.556 0.000 3.562 118 V HA 0.342 4.463 4.120 0.001 0.000 0.270 118 V C 0.207 176.039 176.094 -0.437 0.000 1.418 118 V CA 0.627 62.674 62.300 -0.421 0.000 1.033 118 V CB -0.451 31.124 31.823 -0.414 0.000 0.820 118 V HN 0.458 nan 8.190 nan 0.000 0.441 119 H N -0.471 118.687 119.070 0.146 0.000 3.012 119 H HA 0.486 5.043 4.556 0.002 0.000 0.367 119 H C -1.945 173.556 175.328 0.289 0.000 1.211 119 H CA -0.769 55.457 56.048 0.296 0.000 1.139 119 H CB 2.449 32.292 29.762 0.134 0.000 1.838 119 H HN 0.248 nan 8.280 nan 0.000 0.550 120 F N 1.661 121.725 119.950 0.190 0.000 2.404 120 F HA 0.136 4.663 4.527 0.001 0.000 0.354 120 F C 0.773 176.557 175.800 -0.028 0.000 1.122 120 F CA -0.146 57.819 58.000 -0.059 0.000 1.080 120 F CB 0.821 39.404 39.000 -0.695 0.000 1.131 120 F HN 0.540 nan 8.300 nan 0.000 0.471 121 D N 3.469 123.658 120.400 -0.352 0.000 2.269 121 D HA 0.399 5.040 4.640 0.001 0.000 0.220 121 D C -0.331 175.879 176.300 -0.149 0.000 0.962 121 D CA 1.068 54.965 54.000 -0.172 0.000 0.884 121 D CB 0.524 41.227 40.800 -0.163 0.000 1.023 121 D HN 0.601 nan 8.370 nan 0.000 0.484 122 A N -1.075 121.532 122.820 -0.356 0.000 2.566 122 A HA 0.588 4.909 4.320 0.001 0.000 0.290 122 A C -1.379 176.128 177.584 -0.127 0.000 1.071 122 A CA -0.313 51.659 52.037 -0.108 0.000 0.658 122 A CB 0.881 19.838 19.000 -0.073 0.000 1.285 122 A HN 0.154 nan 8.150 nan 0.000 0.427 123 S N -0.530 115.220 115.700 0.083 0.000 2.542 123 S HA 0.901 5.372 4.470 0.001 0.000 0.293 123 S C -0.219 174.430 174.600 0.082 0.000 1.089 123 S CA 0.012 58.278 58.200 0.110 0.000 0.961 123 S CB 1.152 64.485 63.200 0.222 0.000 1.062 123 S HN 2.310 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.973 119.914 0.099 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.843 31.823 0.034 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556