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 8rsa_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 0.000 176.610 176.600 0.016 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 0.922 121.133 120.200 0.019 0.000 2.301 2 E HA 0.332 4.682 4.350 0.000 0.000 0.275 2 E C -0.101 176.515 176.600 0.026 0.000 1.030 2 E CA -0.458 55.955 56.400 0.022 0.000 0.852 2 E CB 1.069 30.782 29.700 0.023 0.000 1.060 2 E HN 0.135 nan 8.360 nan 0.000 0.401 3 T N -0.346 114.223 114.554 0.026 0.000 2.766 3 T HA 0.284 4.634 4.350 0.000 0.000 0.295 3 T C 1.254 175.973 174.700 0.032 0.000 1.024 3 T CA -0.139 61.976 62.100 0.025 0.000 1.018 3 T CB 1.197 70.078 68.868 0.020 0.000 1.002 3 T HN 0.620 nan 8.240 nan 0.000 0.532 4 A N 0.741 123.574 122.820 0.022 0.000 1.930 4 A HA 0.236 4.556 4.320 0.000 0.000 0.217 4 A C 2.627 180.233 177.584 0.037 0.000 1.175 4 A CA 1.573 53.620 52.037 0.017 0.000 0.627 4 A CB -1.487 17.496 19.000 -0.029 0.000 0.815 4 A HN 1.175 nan 8.150 nan 0.000 0.443 5 A N -0.076 122.757 122.820 0.022 0.000 1.898 5 A HA 0.209 4.529 4.320 0.000 0.000 0.216 5 A C 2.497 180.151 177.584 0.116 0.000 1.181 5 A CA 1.911 53.978 52.037 0.049 0.000 0.620 5 A CB -1.003 17.997 19.000 0.000 0.000 0.819 5 A HN 1.020 nan 8.150 nan 0.000 0.442 6 A N -0.249 122.617 122.820 0.076 0.000 1.933 6 A HA -0.170 4.150 4.320 0.000 0.000 0.218 6 A C 2.123 179.752 177.584 0.075 0.000 1.175 6 A CA 2.000 54.080 52.037 0.071 0.000 0.628 6 A CB -0.446 18.580 19.000 0.043 0.000 0.814 6 A HN 0.557 nan 8.150 nan 0.000 0.444 7 K N -1.403 119.045 120.400 0.080 0.000 2.057 7 K HA -0.169 4.151 4.320 0.000 0.000 0.207 7 K C 1.804 178.457 176.600 0.089 0.000 1.049 7 K CA 1.670 57.998 56.287 0.069 0.000 0.931 7 K CB -0.348 32.197 32.500 0.075 0.000 0.714 7 K HN 0.423 nan 8.250 nan 0.000 0.440 8 F N 2.192 122.168 119.950 0.043 0.000 2.126 8 F HA -0.207 4.320 4.527 0.000 0.000 0.299 8 F C 1.820 177.679 175.800 0.099 0.000 1.096 8 F CA 1.842 59.910 58.000 0.115 0.000 1.255 8 F CB -0.010 39.033 39.000 0.071 0.000 0.997 8 F HN 0.150 nan 8.300 nan 0.000 0.479 9 E N -0.076 120.204 120.200 0.134 0.000 2.051 9 E HA -0.262 4.088 4.350 0.000 0.000 0.192 9 E C 2.327 178.898 176.600 -0.049 0.000 0.991 9 E CA 1.275 57.705 56.400 0.050 0.000 0.799 9 E CB -0.314 29.450 29.700 0.107 0.000 0.748 9 E HN 0.384 nan 8.360 nan 0.000 0.449 10 R N 1.013 121.487 120.500 -0.042 0.000 2.080 10 R HA -0.217 4.124 4.340 0.000 0.000 0.236 10 R C 2.244 178.475 176.300 -0.115 0.000 1.137 10 R CA 1.943 58.008 56.100 -0.058 0.000 0.943 10 R CB -0.007 30.266 30.300 -0.044 0.000 0.846 10 R HN 0.202 nan 8.270 nan 0.000 0.431 11 Q N -1.665 117.963 119.800 -0.287 0.000 2.187 11 Q HA -0.094 4.246 4.340 0.000 0.000 0.199 11 Q C 0.910 176.302 176.000 -1.013 0.000 0.957 11 Q CA 0.927 56.355 55.803 -0.625 0.000 0.857 11 Q CB 0.365 28.587 28.738 -0.861 0.000 0.929 11 Q HN 0.578 nan 8.270 nan 0.000 0.453 12 H N -2.116 116.658 119.070 -0.493 0.000 3.398 12 H HA 0.281 4.837 4.556 0.000 0.000 0.260 12 H C -0.167 174.953 175.328 -0.347 0.000 1.189 12 H CA 0.006 55.663 56.048 -0.651 0.000 1.145 12 H CB 0.926 30.027 29.762 -1.102 0.000 1.599 12 H HN 0.085 nan 8.280 nan 0.000 0.615 13 M N 1.064 120.632 119.600 -0.053 0.000 2.294 13 M HA 0.240 4.720 4.480 0.000 0.000 0.335 13 M C -0.649 175.682 176.300 0.053 0.000 1.079 13 M CA -0.386 54.929 55.300 0.025 0.000 0.982 13 M CB 2.077 34.705 32.600 0.047 0.000 1.651 13 M HN -0.032 nan 8.290 nan 0.000 0.437 14 D N 0.772 121.171 120.400 -0.002 0.000 2.621 14 D HA 0.318 4.959 4.640 0.000 0.000 0.274 14 D C 0.224 176.553 176.300 0.048 0.000 1.215 14 D CA 0.035 54.016 54.000 -0.031 0.000 0.810 14 D CB 0.776 41.507 40.800 -0.114 0.000 1.248 14 D HN 0.423 nan 8.370 nan 0.000 0.517 15 S N -0.405 115.330 115.700 0.059 0.000 2.442 15 S HA -0.145 4.325 4.470 0.000 0.000 0.236 15 S C 1.969 176.618 174.600 0.082 0.000 1.007 15 S CA 1.193 59.440 58.200 0.079 0.000 0.965 15 S CB -0.016 63.220 63.200 0.060 0.000 0.773 15 S HN 0.594 nan 8.310 nan 0.000 0.504 16 S N 1.087 116.830 115.700 0.071 0.000 2.481 16 S HA -0.017 4.453 4.470 0.000 0.000 0.231 16 S C 0.864 175.505 174.600 0.068 0.000 0.996 16 S CA 0.612 58.845 58.200 0.055 0.000 0.942 16 S CB -0.513 62.706 63.200 0.032 0.000 0.768 16 S HN 0.556 nan 8.310 nan 0.000 0.520 17 T N -2.238 112.392 114.554 0.127 0.000 2.893 17 T HA 0.602 4.953 4.350 0.000 0.000 0.293 17 T C 0.470 175.186 174.700 0.026 0.000 1.027 17 T CA -0.600 61.543 62.100 0.072 0.000 0.988 17 T CB 1.865 70.772 68.868 0.065 0.000 1.043 17 T HN -0.090 nan 8.240 nan 0.000 0.461 18 S N 1.091 116.719 115.700 -0.120 0.000 2.414 18 S HA 0.486 4.956 4.470 0.000 0.000 0.227 18 S C 0.912 175.264 174.600 -0.414 0.000 1.022 18 S CA 0.568 58.676 58.200 -0.152 0.000 0.958 18 S CB -0.239 62.894 63.200 -0.113 0.000 0.797 18 S HN 1.210 nan 8.310 nan 0.000 0.493 19 A N 0.056 122.482 122.820 -0.657 0.000 2.608 19 A HA 0.744 5.065 4.320 0.000 0.000 0.292 19 A C -1.010 176.092 177.584 -0.802 0.000 1.066 19 A CA -0.434 51.105 52.037 -0.831 0.000 0.676 19 A CB 0.399 19.173 19.000 -0.377 0.000 1.277 19 A HN 0.367 nan 8.150 nan 0.000 0.413 20 A N 1.199 123.553 122.820 -0.778 0.000 2.537 20 A HA 0.449 4.769 4.320 0.000 0.000 0.260 20 A C 1.506 178.874 177.584 -0.361 0.000 1.082 20 A CA 0.588 52.120 52.037 -0.841 0.000 0.765 20 A CB -0.574 18.053 19.000 -0.622 0.000 1.019 20 A HN 2.133 nan 8.150 nan 0.000 0.507 21 S N 2.839 118.420 115.700 -0.198 0.000 2.363 21 S HA -0.074 4.396 4.470 0.000 0.000 0.218 21 S C 1.141 175.731 174.600 -0.017 0.000 1.035 21 S CA 1.360 59.531 58.200 -0.049 0.000 1.043 21 S CB -0.737 62.481 63.200 0.031 0.000 0.986 21 S HN 1.839 nan 8.310 nan 0.000 0.423 22 S N 0.066 115.794 115.700 0.048 0.000 2.900 22 S HA 0.572 5.042 4.470 0.000 0.000 0.320 22 S C 1.038 175.686 174.600 0.081 0.000 1.130 22 S CA -0.016 58.212 58.200 0.047 0.000 0.863 22 S CB 0.956 64.186 63.200 0.050 0.000 1.295 22 S HN 0.718 nan 8.310 nan 0.000 0.596 23 S N 0.167 115.907 115.700 0.066 0.000 2.447 23 S HA -0.069 4.401 4.470 0.000 0.000 0.233 23 S C 1.150 175.809 174.600 0.099 0.000 1.006 23 S CA 1.133 59.378 58.200 0.076 0.000 0.957 23 S CB -0.917 62.314 63.200 0.052 0.000 0.773 23 S HN 0.698 nan 8.310 nan 0.000 0.507 24 N N -0.415 118.341 118.700 0.094 0.000 2.353 24 N HA 0.034 4.774 4.740 0.000 0.000 0.185 24 N C 1.103 176.664 175.510 0.085 0.000 1.098 24 N CA 0.102 53.200 53.050 0.081 0.000 0.872 24 N CB -0.096 38.419 38.487 0.046 0.000 0.970 24 N HN 0.561 nan 8.380 nan 0.000 0.467 25 Y N 1.558 121.861 120.300 0.004 0.000 2.014 25 Y HA -0.400 4.150 4.550 0.000 0.000 0.272 25 Y C 2.565 178.444 175.900 -0.035 0.000 1.164 25 Y CA 1.993 60.079 58.100 -0.022 0.000 1.114 25 Y CB -0.699 37.755 38.460 -0.010 0.000 0.961 25 Y HN 0.093 nan 8.280 nan 0.000 0.489 26 c N 0.968 119.610 118.600 0.069 0.000 2.401 26 c HA -0.238 4.332 4.570 0.000 0.000 0.276 26 c C 2.509 176.515 174.090 -0.139 0.000 1.233 26 c CA 1.426 57.726 56.329 -0.047 0.000 1.753 26 c CB -1.510 41.074 42.510 0.123 0.000 2.029 26 c HN 0.671 nan 8.230 nan 0.000 0.478 27 N N 0.548 119.262 118.700 0.024 0.000 2.069 27 N HA -0.163 4.577 4.740 0.000 0.000 0.191 27 N C 1.736 177.217 175.510 -0.048 0.000 1.031 27 N CA 1.385 54.486 53.050 0.084 0.000 0.852 27 N CB -0.618 37.931 38.487 0.103 0.000 1.018 27 N HN 0.584 nan 8.380 nan 0.000 0.423 28 Q N -0.045 119.680 119.800 -0.126 0.000 2.016 28 Q HA 0.091 4.431 4.340 0.000 0.000 0.200 28 Q C 1.984 177.823 176.000 -0.269 0.000 0.978 28 Q CA 1.214 56.909 55.803 -0.180 0.000 0.833 28 Q CB -0.043 28.582 28.738 -0.188 0.000 0.895 28 Q HN 0.226 nan 8.270 nan 0.000 0.427 29 M N -0.812 118.514 119.600 -0.455 0.000 2.132 29 M HA -0.112 4.368 4.480 0.000 0.000 0.263 29 M C 1.960 178.087 176.300 -0.288 0.000 1.065 29 M CA 1.216 56.178 55.300 -0.563 0.000 1.122 29 M CB -0.690 31.218 32.600 -1.154 0.000 1.365 29 M HN 0.337 nan 8.290 nan 0.000 0.411 30 M N 0.078 119.538 119.600 -0.233 0.000 2.159 30 M HA -0.192 4.288 4.480 0.000 0.000 0.263 30 M C 2.109 178.354 176.300 -0.092 0.000 1.063 30 M CA 1.560 56.754 55.300 -0.176 0.000 1.110 30 M CB -1.260 31.049 32.600 -0.486 0.000 1.374 30 M HN 0.297 nan 8.290 nan 0.000 0.411 31 K N 0.421 120.768 120.400 -0.089 0.000 2.031 31 K HA -0.100 4.220 4.320 0.000 0.000 0.205 31 K C 2.065 178.629 176.600 -0.060 0.000 1.049 31 K CA 1.758 58.018 56.287 -0.045 0.000 0.939 31 K CB -0.006 32.472 32.500 -0.037 0.000 0.717 31 K HN 0.332 nan 8.250 nan 0.000 0.438 32 S N 0.250 115.890 115.700 -0.101 0.000 2.447 32 S HA -0.012 4.458 4.470 0.000 0.000 0.233 32 S C 1.606 176.156 174.600 -0.084 0.000 1.006 32 S CA 0.343 58.485 58.200 -0.098 0.000 0.957 32 S CB -0.096 63.029 63.200 -0.126 0.000 0.773 32 S HN 0.234 nan 8.310 nan 0.000 0.507 33 R N 1.263 121.715 120.500 -0.080 0.000 2.317 33 R HA 0.270 4.610 4.340 0.000 0.000 0.208 33 R C 0.060 176.340 176.300 -0.033 0.000 0.914 33 R CA 0.094 56.166 56.100 -0.046 0.000 1.060 33 R CB -1.155 29.150 30.300 0.008 0.000 1.015 33 R HN 0.416 nan 8.270 nan 0.000 0.498 34 N N -0.020 118.664 118.700 -0.026 0.000 2.818 34 N HA -0.153 4.587 4.740 0.000 0.000 0.250 34 N C 0.117 175.628 175.510 0.002 0.000 1.108 34 N CA 0.528 53.574 53.050 -0.007 0.000 0.745 34 N CB -1.458 37.024 38.487 -0.008 0.000 1.104 34 N HN 0.252 nan 8.380 nan 0.000 0.557 35 L N -0.618 120.602 121.223 -0.005 0.000 2.592 35 L HA 0.160 4.500 4.340 0.000 0.000 0.227 35 L C 1.584 178.492 176.870 0.064 0.000 1.127 35 L CA 1.234 56.073 54.840 -0.000 0.000 0.884 35 L CB 0.024 42.049 42.059 -0.056 0.000 1.065 35 L HN 0.328 nan 8.230 nan 0.000 0.457 36 T N -5.426 109.184 114.554 0.094 0.000 3.145 36 T HA 0.108 4.458 4.350 0.000 0.000 0.281 36 T C 1.288 176.135 174.700 0.245 0.000 1.003 36 T CA -0.416 61.794 62.100 0.183 0.000 0.901 36 T CB 0.463 69.440 68.868 0.181 0.000 1.112 36 T HN 0.047 nan 8.240 nan 0.000 0.535 37 K N 1.574 122.074 120.400 0.167 0.000 1.969 37 K HA -0.133 4.187 4.320 0.000 0.000 0.216 37 K C 1.235 177.972 176.600 0.229 0.000 1.048 37 K CA 2.235 58.619 56.287 0.162 0.000 0.948 37 K CB -0.034 32.512 32.500 0.076 0.000 0.726 37 K HN 0.189 nan 8.250 nan 0.000 0.442 38 D N -0.328 120.118 120.400 0.076 0.000 2.389 38 D HA 0.053 4.693 4.640 0.000 0.000 0.206 38 D C -0.113 175.874 176.300 -0.522 0.000 1.055 38 D CA 0.309 54.241 54.000 -0.114 0.000 0.856 38 D CB 0.588 41.339 40.800 -0.081 0.000 0.957 38 D HN 0.316 nan 8.370 nan 0.000 0.509 39 R N -1.658 118.680 120.500 -0.271 0.000 2.728 39 R HA 0.432 4.773 4.340 0.000 0.000 0.274 39 R C -1.378 174.982 176.300 0.100 0.000 1.032 39 R CA -0.735 55.195 56.100 -0.283 0.000 0.866 39 R CB 0.279 30.461 30.300 -0.198 0.000 1.263 39 R HN -0.230 nan 8.270 nan 0.000 0.475 40 c N 1.860 120.558 118.600 0.163 0.000 2.555 40 c HA 0.261 4.831 4.570 0.000 0.000 0.385 40 c C 0.413 174.596 174.090 0.156 0.000 1.296 40 c CA -0.229 56.222 56.329 0.205 0.000 1.757 40 c CB -0.538 42.051 42.510 0.133 0.000 2.445 40 c HN 0.706 nan 8.230 nan 0.000 0.571 41 K N 5.848 126.365 120.400 0.195 0.000 2.368 41 K HA 0.119 4.439 4.320 0.000 0.000 0.282 41 K C -1.227 175.497 176.600 0.206 0.000 1.035 41 K CA -0.857 55.511 56.287 0.135 0.000 0.973 41 K CB 0.918 33.463 32.500 0.074 0.000 0.957 41 K HN 0.379 nan 8.250 nan 0.000 0.474 42 P HA -0.069 nan 4.420 nan 0.000 0.218 42 P C -0.312 177.091 177.300 0.173 0.000 1.152 42 P CA 0.580 63.759 63.100 0.131 0.000 0.826 42 P CB 0.285 32.023 31.700 0.064 0.000 0.790 43 V N -0.594 119.391 119.914 0.118 0.000 2.925 43 V HA 0.586 4.706 4.120 0.000 0.000 0.311 43 V C -0.788 175.308 176.094 0.002 0.000 1.104 43 V CA -0.644 61.706 62.300 0.083 0.000 0.954 43 V CB 1.886 33.747 31.823 0.063 0.000 1.022 43 V HN 0.024 nan 8.190 nan 0.000 0.427 44 N N 0.529 119.183 118.700 -0.077 0.000 2.636 44 N HA 0.610 5.350 4.740 0.000 0.000 0.261 44 N C -1.412 173.885 175.510 -0.355 0.000 1.195 44 N CA -0.257 52.644 53.050 -0.247 0.000 0.902 44 N CB 2.467 40.708 38.487 -0.411 0.000 1.627 44 N HN 0.714 nan 8.380 nan 0.000 0.491 45 T N 2.035 116.288 114.554 -0.501 0.000 2.841 45 T HA 0.552 4.902 4.350 0.000 0.000 0.283 45 T C -1.118 173.130 174.700 -0.753 0.000 1.000 45 T CA -0.245 61.508 62.100 -0.578 0.000 0.977 45 T CB 0.372 68.762 68.868 -0.797 0.000 0.979 45 T HN 0.251 nan 8.240 nan 0.000 0.446 46 F N 1.585 121.376 119.950 -0.265 0.000 2.436 46 F HA 0.557 5.084 4.527 0.000 0.000 0.340 46 F C 0.125 175.715 175.800 -0.350 0.000 1.113 46 F CA -1.028 56.801 58.000 -0.285 0.000 1.022 46 F CB 1.351 40.227 39.000 -0.206 0.000 1.128 46 F HN 0.187 nan 8.300 nan 0.000 0.466 47 V N 3.454 123.302 119.914 -0.110 0.000 2.439 47 V HA 0.190 4.310 4.120 0.000 0.000 0.282 47 V C 0.119 176.136 176.094 -0.128 0.000 1.039 47 V CA -0.781 61.485 62.300 -0.055 0.000 0.913 47 V CB 0.914 32.803 31.823 0.109 0.000 0.983 47 V HN 0.646 nan 8.190 nan 0.000 0.460 48 H N 4.302 123.421 119.070 0.082 0.000 2.553 48 H HA 0.453 5.009 4.556 0.000 0.000 0.222 48 H C -0.261 175.096 175.328 0.050 0.000 1.779 48 H CA -0.156 55.922 56.048 0.050 0.000 1.241 48 H CB 0.292 30.055 29.762 0.002 0.000 1.647 48 H HN 0.646 nan 8.280 nan 0.000 0.523 49 E N 0.608 120.889 120.200 0.134 0.000 2.446 49 E HA 0.191 4.541 4.350 0.000 0.000 0.276 49 E C -0.096 176.560 176.600 0.094 0.000 0.969 49 E CA -0.779 55.686 56.400 0.108 0.000 0.800 49 E CB 1.747 31.509 29.700 0.103 0.000 1.341 49 E HN 0.337 nan 8.360 nan 0.000 0.460 50 S N 0.082 115.829 115.700 0.077 0.000 2.579 50 S HA 0.044 4.514 4.470 0.000 0.000 0.275 50 S C 1.225 175.872 174.600 0.078 0.000 1.345 50 S CA -0.505 57.736 58.200 0.069 0.000 1.031 50 S CB 0.614 63.846 63.200 0.053 0.000 0.892 50 S HN 0.539 nan 8.310 nan 0.000 0.529 51 L N 2.446 123.714 121.223 0.075 0.000 2.042 51 L HA -0.015 4.325 4.340 0.000 0.000 0.210 51 L C 2.609 179.516 176.870 0.062 0.000 1.076 51 L CA 2.460 57.352 54.840 0.085 0.000 0.749 51 L CB -1.491 40.614 42.059 0.076 0.000 0.893 51 L HN 0.962 nan 8.230 nan 0.000 0.432 52 A N -1.094 121.753 122.820 0.045 0.000 1.933 52 A HA -0.215 4.105 4.320 0.000 0.000 0.218 52 A C 1.995 179.596 177.584 0.030 0.000 1.175 52 A CA 1.845 53.900 52.037 0.030 0.000 0.628 52 A CB -0.763 18.253 19.000 0.027 0.000 0.814 52 A HN 0.521 nan 8.150 nan 0.000 0.444 53 D N -0.452 119.975 120.400 0.044 0.000 2.144 53 D HA -0.077 4.563 4.640 0.000 0.000 0.200 53 D C 2.036 178.363 176.300 0.045 0.000 0.978 53 D CA 1.332 55.360 54.000 0.048 0.000 0.833 53 D CB -0.197 40.638 40.800 0.059 0.000 0.961 53 D HN 0.239 nan 8.370 nan 0.000 0.470 54 V N 0.693 120.643 119.914 0.061 0.000 2.407 54 V HA -0.191 3.929 4.120 0.000 0.000 0.245 54 V C 2.371 178.457 176.094 -0.015 0.000 1.041 54 V CA 1.284 63.622 62.300 0.064 0.000 1.040 54 V CB -0.500 31.419 31.823 0.159 0.000 0.671 54 V HN 0.160 nan 8.190 nan 0.000 0.455 55 Q N 0.372 120.158 119.800 -0.024 0.000 2.135 55 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 55 Q C 2.381 178.324 176.000 -0.094 0.000 0.981 55 Q CA 1.777 57.531 55.803 -0.081 0.000 0.856 55 Q CB -0.487 28.219 28.738 -0.053 0.000 0.902 55 Q HN 0.661 nan 8.270 nan 0.000 0.425 56 A N 0.499 123.288 122.820 -0.051 0.000 2.076 56 A HA -0.144 4.176 4.320 0.000 0.000 0.220 56 A C 2.266 179.794 177.584 -0.095 0.000 1.160 56 A CA 1.206 53.214 52.037 -0.048 0.000 0.653 56 A CB -0.588 18.413 19.000 0.002 0.000 0.801 56 A HN 0.233 nan 8.150 nan 0.000 0.455 57 V N -1.032 118.816 119.914 -0.109 0.000 2.594 57 V HA -0.306 3.814 4.120 0.000 0.000 0.253 57 V C 2.316 178.257 176.094 -0.254 0.000 1.069 57 V CA 1.739 63.953 62.300 -0.142 0.000 1.082 57 V CB -1.257 30.514 31.823 -0.087 0.000 0.680 57 V HN 0.705 nan 8.190 nan 0.000 0.469 58 c N 0.951 119.333 118.600 -0.364 0.000 2.443 58 c HA -0.034 4.536 4.570 0.000 0.000 0.290 58 c C 2.296 175.870 174.090 -0.861 0.000 1.476 58 c CA 1.159 57.063 56.329 -0.709 0.000 1.772 58 c CB -1.620 40.570 42.510 -0.534 0.000 1.714 58 c HN 0.738 nan 8.230 nan 0.000 0.562 59 S N -1.695 113.748 115.700 -0.429 0.000 2.754 59 S HA 0.233 4.704 4.470 0.000 0.000 0.247 59 S C 0.272 174.817 174.600 -0.092 0.000 1.031 59 S CA -0.446 57.609 58.200 -0.242 0.000 1.014 59 S CB 0.004 63.150 63.200 -0.091 0.000 0.918 59 S HN 0.682 nan 8.310 nan 0.000 0.519 60 Q N 1.588 121.308 119.800 -0.134 0.000 3.060 60 Q HA 0.375 4.715 4.340 0.000 0.000 0.211 60 Q C -0.192 175.763 176.000 -0.074 0.000 1.164 60 Q CA -0.682 54.927 55.803 -0.324 0.000 0.373 60 Q CB 0.229 28.502 28.738 -0.774 0.000 5.666 60 Q HN 0.257 nan 8.270 nan 0.000 0.318 61 K N 2.357 122.640 120.400 -0.194 0.000 2.316 61 K HA 0.064 4.384 4.320 0.000 0.000 0.289 61 K C -0.611 175.947 176.600 -0.070 0.000 1.070 61 K CA 0.024 56.287 56.287 -0.039 0.000 0.928 61 K CB 0.234 32.693 32.500 -0.068 0.000 1.039 61 K HN 0.386 nan 8.250 nan 0.000 0.480 62 N N 3.797 122.407 118.700 -0.150 0.000 2.470 62 N HA 0.099 4.839 4.740 0.000 0.000 0.268 62 N C -0.626 174.686 175.510 -0.330 0.000 1.136 62 N CA -0.382 52.356 53.050 -0.520 0.000 0.961 62 N CB 0.735 39.002 38.487 -0.365 0.000 1.067 62 N HN 0.353 nan 8.380 nan 0.000 0.468 63 V N 0.350 120.041 119.914 -0.371 0.000 3.167 63 V HA 0.825 4.945 4.120 0.000 0.000 0.310 63 V C -0.303 175.672 176.094 -0.198 0.000 1.207 63 V CA -1.177 60.992 62.300 -0.218 0.000 1.059 63 V CB 0.960 32.684 31.823 -0.165 0.000 1.079 63 V HN 0.680 nan 8.190 nan 0.000 0.446 64 A N 0.415 123.156 122.820 -0.131 0.000 2.388 64 A HA 0.628 4.949 4.320 0.000 0.000 0.257 64 A C 0.406 177.933 177.584 -0.095 0.000 1.095 64 A CA -0.127 51.850 52.037 -0.101 0.000 0.791 64 A CB -0.048 18.909 19.000 -0.072 0.000 1.029 64 A HN 1.156 nan 8.150 nan 0.000 0.489 65 c N 1.010 119.562 118.600 -0.080 0.000 2.480 65 c HA 0.236 4.806 4.570 0.000 0.000 0.344 65 c C 2.125 176.182 174.090 -0.056 0.000 1.380 65 c CA -0.521 55.766 56.329 -0.069 0.000 2.386 65 c CB 0.320 42.801 42.510 -0.048 0.000 2.210 65 c HN 1.019 nan 8.230 nan 0.000 0.640 66 K N 1.122 121.491 120.400 -0.051 0.000 2.209 66 K HA -0.151 4.170 4.320 0.000 0.000 0.204 66 K C 1.257 177.836 176.600 -0.035 0.000 1.048 66 K CA 1.830 58.093 56.287 -0.041 0.000 0.940 66 K CB -0.268 32.210 32.500 -0.036 0.000 0.729 66 K HN 0.723 nan 8.250 nan 0.000 0.451 67 N N -0.500 118.178 118.700 -0.037 0.000 2.461 67 N HA -0.002 4.738 4.740 0.000 0.000 0.188 67 N C 0.968 176.463 175.510 -0.026 0.000 1.134 67 N CA 0.895 53.927 53.050 -0.030 0.000 0.878 67 N CB 0.515 38.983 38.487 -0.032 0.000 0.972 67 N HN 0.204 nan 8.380 nan 0.000 0.456 68 G N -0.526 108.255 108.800 -0.031 0.000 2.199 68 G HA2 -0.344 3.616 3.960 0.000 0.000 0.254 68 G HA3 -0.344 3.616 3.960 0.000 0.000 0.254 68 G C -0.147 174.736 174.900 -0.029 0.000 0.982 68 G CA 0.376 45.458 45.100 -0.030 0.000 0.632 68 G HN 0.817 nan 8.290 nan 0.000 0.529 69 Q N 0.195 119.979 119.800 -0.025 0.000 2.260 69 Q HA 0.604 4.944 4.340 0.000 0.000 0.242 69 Q C 0.552 176.531 176.000 -0.035 0.000 0.932 69 Q CA 0.133 55.925 55.803 -0.018 0.000 0.891 69 Q CB 0.998 29.735 28.738 -0.001 0.000 1.222 69 Q HN 0.566 nan 8.270 nan 0.000 0.453 70 T N -0.751 113.782 114.554 -0.035 0.000 3.240 70 T HA 0.136 4.486 4.350 0.000 0.000 0.248 70 T C 0.115 174.774 174.700 -0.069 0.000 0.929 70 T CA -0.566 61.489 62.100 -0.075 0.000 0.939 70 T CB -0.703 68.118 68.868 -0.078 0.000 1.114 70 T HN 0.751 nan 8.240 nan 0.000 0.558 71 N N -0.158 118.537 118.700 -0.009 0.000 2.251 71 N HA 0.115 4.855 4.740 0.000 0.000 0.217 71 N C -0.296 175.238 175.510 0.040 0.000 1.124 71 N CA -0.443 52.675 53.050 0.112 0.000 0.843 71 N CB -0.443 38.153 38.487 0.181 0.000 1.024 71 N HN 0.330 nan 8.380 nan 0.000 0.501 72 c N 0.790 119.300 118.600 -0.150 0.000 2.370 72 c HA 0.572 5.142 4.570 0.000 0.000 0.354 72 c C -0.657 173.176 174.090 -0.429 0.000 1.218 72 c CA -0.330 55.906 56.329 -0.156 0.000 2.154 72 c CB -0.403 42.025 42.510 -0.137 0.000 2.391 72 c HN 0.380 nan 8.230 nan 0.000 0.540 73 Y N 0.824 121.046 120.300 -0.129 0.000 2.457 73 Y HA 0.440 4.991 4.550 0.000 0.000 0.343 73 Y C -0.047 175.757 175.900 -0.159 0.000 0.994 73 Y CA -0.469 57.550 58.100 -0.136 0.000 1.031 73 Y CB 1.211 39.587 38.460 -0.141 0.000 1.246 73 Y HN 0.594 nan 8.280 nan 0.000 0.449 74 Q N 2.276 122.053 119.800 -0.039 0.000 2.271 74 Q HA 0.464 4.804 4.340 0.000 0.000 0.258 74 Q C -0.579 175.365 176.000 -0.094 0.000 0.936 74 Q CA -0.828 54.933 55.803 -0.071 0.000 0.909 74 Q CB 1.240 29.921 28.738 -0.094 0.000 1.253 74 Q HN 0.809 nan 8.270 nan 0.000 0.440 75 S N 2.960 118.646 115.700 -0.022 0.000 2.562 75 S HA 0.041 4.511 4.470 0.000 0.000 0.281 75 S C 0.456 175.111 174.600 0.091 0.000 1.333 75 S CA -0.339 57.856 58.200 -0.009 0.000 1.052 75 S CB 0.347 63.596 63.200 0.081 0.000 0.884 75 S HN 0.650 nan 8.310 nan 0.000 0.506 76 Y N 2.105 122.490 120.300 0.143 0.000 2.181 76 Y HA 0.019 4.569 4.550 0.000 0.000 0.288 76 Y C 1.711 177.754 175.900 0.239 0.000 1.146 76 Y CA 0.783 58.967 58.100 0.139 0.000 1.164 76 Y CB -0.593 37.919 38.460 0.087 0.000 0.982 76 Y HN 0.575 nan 8.280 nan 0.000 0.515 77 S N -0.772 115.129 115.700 0.335 0.000 2.681 77 S HA 0.379 4.850 4.470 0.000 0.000 0.299 77 S C 0.084 174.637 174.600 -0.078 0.000 1.113 77 S CA -0.729 57.571 58.200 0.166 0.000 1.013 77 S CB 1.306 64.573 63.200 0.111 0.000 1.076 77 S HN 0.286 nan 8.310 nan 0.000 0.534 78 T N 0.092 114.486 114.554 -0.267 0.000 2.899 78 T HA 0.599 4.949 4.350 0.000 0.000 0.295 78 T C -0.214 174.422 174.700 -0.107 0.000 1.033 78 T CA -0.390 61.496 62.100 -0.355 0.000 1.084 78 T CB 0.059 68.741 68.868 -0.309 0.000 0.979 78 T HN 0.464 nan 8.240 nan 0.000 0.532 79 M N 1.727 121.294 119.600 -0.055 0.000 2.572 79 M HA 0.386 4.866 4.480 0.000 0.000 0.299 79 M C 0.064 176.396 176.300 0.052 0.000 1.205 79 M CA -0.901 54.416 55.300 0.029 0.000 0.876 79 M CB 2.669 35.313 32.600 0.073 0.000 1.728 79 M HN 0.782 nan 8.290 nan 0.000 0.458 80 S N 3.349 119.097 115.700 0.080 0.000 2.481 80 S HA 0.625 5.095 4.470 0.000 0.000 0.276 80 S C -0.691 174.033 174.600 0.207 0.000 1.247 80 S CA -0.626 57.639 58.200 0.107 0.000 1.053 80 S CB -0.222 63.027 63.200 0.081 0.000 0.925 80 S HN 0.555 nan 8.310 nan 0.000 0.491 81 I N 1.800 122.483 120.570 0.188 0.000 2.969 81 I HA 0.692 4.862 4.170 0.000 0.000 0.307 81 I C -1.035 175.186 176.117 0.173 0.000 1.149 81 I CA -0.761 60.647 61.300 0.179 0.000 1.008 81 I CB 2.454 40.522 38.000 0.113 0.000 1.232 81 I HN 0.363 nan 8.210 nan 0.000 0.435 82 T N 2.256 116.902 114.554 0.154 0.000 2.809 82 T HA 0.343 4.693 4.350 0.000 0.000 0.284 82 T C -1.029 173.745 174.700 0.123 0.000 0.992 82 T CA -0.194 62.002 62.100 0.159 0.000 0.957 82 T CB 1.150 70.145 68.868 0.212 0.000 0.942 82 T HN 0.632 nan 8.240 nan 0.000 0.439 83 D N 1.399 121.857 120.400 0.096 0.000 2.225 83 D HA 0.472 5.112 4.640 0.000 0.000 0.248 83 D C -0.712 175.654 176.300 0.110 0.000 1.096 83 D CA -0.106 53.933 54.000 0.064 0.000 0.863 83 D CB 0.600 41.439 40.800 0.066 0.000 1.156 83 D HN 0.514 nan 8.370 nan 0.000 0.450 84 c N 3.340 121.988 118.600 0.081 0.000 2.319 84 c HA 0.699 5.269 4.570 0.000 0.000 0.323 84 c C -0.254 173.950 174.090 0.190 0.000 1.277 84 c CA -0.741 55.665 56.329 0.128 0.000 1.517 84 c CB 0.388 42.897 42.510 -0.001 0.000 2.206 84 c HN 0.592 nan 8.230 nan 0.000 0.486 85 R N 2.245 122.919 120.500 0.289 0.000 2.532 85 R HA 0.358 4.698 4.340 0.000 0.000 0.297 85 R C -0.491 175.942 176.300 0.221 0.000 0.984 85 R CA -0.229 56.012 56.100 0.235 0.000 0.884 85 R CB 0.762 31.137 30.300 0.126 0.000 1.182 85 R HN 0.836 nan 8.270 nan 0.000 0.442 86 E N 2.654 122.919 120.200 0.109 0.000 2.415 86 E HA 0.037 4.387 4.350 0.000 0.000 0.263 86 E C -0.471 176.050 176.600 -0.131 0.000 0.995 86 E CA 0.124 56.376 56.400 -0.246 0.000 0.915 86 E CB 0.626 30.181 29.700 -0.243 0.000 0.951 86 E HN 0.718 nan 8.360 nan 0.000 0.449 87 T N 1.115 115.571 114.554 -0.163 0.000 2.874 87 T HA 0.304 4.654 4.350 0.000 0.000 0.281 87 T C 1.351 176.006 174.700 -0.075 0.000 0.994 87 T CA -0.310 61.742 62.100 -0.079 0.000 1.015 87 T CB 1.541 70.374 68.868 -0.057 0.000 1.028 87 T HN 0.488 nan 8.240 nan 0.000 0.523 88 G N 0.715 109.490 108.800 -0.041 0.000 2.469 88 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 88 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 88 G C 1.656 176.535 174.900 -0.035 0.000 1.150 88 G CA 0.921 46.003 45.100 -0.031 0.000 0.763 88 G HN 0.763 nan 8.290 nan 0.000 0.561 89 S N 0.164 115.841 115.700 -0.038 0.000 2.428 89 S HA 0.056 4.526 4.470 0.000 0.000 0.230 89 S C 1.539 176.111 174.600 -0.046 0.000 1.014 89 S CA 0.482 58.661 58.200 -0.035 0.000 0.957 89 S CB -0.190 62.992 63.200 -0.031 0.000 0.784 89 S HN 0.402 nan 8.310 nan 0.000 0.499 90 S N 1.829 117.484 115.700 -0.076 0.000 2.642 90 S HA 0.023 4.493 4.470 0.000 0.000 0.308 90 S C -0.310 174.261 174.600 -0.049 0.000 1.255 90 S CA 0.146 58.288 58.200 -0.098 0.000 1.057 90 S CB 0.093 63.180 63.200 -0.188 0.000 0.785 90 S HN 0.300 nan 8.310 nan 0.000 0.500 91 K N 4.486 124.868 120.400 -0.030 0.000 2.637 91 K HA 0.266 4.586 4.320 0.000 0.000 0.248 91 K C -1.348 175.278 176.600 0.044 0.000 0.971 91 K CA -0.630 55.666 56.287 0.015 0.000 0.858 91 K CB 0.483 32.986 32.500 0.005 0.000 1.170 91 K HN 0.634 nan 8.250 nan 0.000 0.443 92 Y N 5.955 126.240 120.300 -0.025 0.000 2.904 92 Y HA 0.015 4.565 4.550 0.000 0.000 0.336 92 Y C -1.339 174.556 175.900 -0.007 0.000 1.263 92 Y CA -0.287 57.807 58.100 -0.010 0.000 1.547 92 Y CB 0.861 39.319 38.460 -0.004 0.000 1.272 92 Y HN 0.587 nan 8.280 nan 0.000 0.596 93 P HA 0.031 nan 4.420 nan 0.000 0.262 93 P C -0.759 176.309 177.300 -0.388 0.000 1.304 93 P CA 0.384 62.877 63.100 -1.012 0.000 0.859 93 P CB 0.381 31.451 31.700 -1.050 0.000 1.310 94 N N 0.770 119.354 118.700 -0.194 0.000 3.298 94 N HA 0.089 4.829 4.740 0.000 0.000 0.292 94 N C -0.256 175.219 175.510 -0.058 0.000 1.271 94 N CA -0.125 52.865 53.050 -0.099 0.000 1.184 94 N CB -0.264 38.179 38.487 -0.074 0.000 1.452 94 N HN 0.126 nan 8.380 nan 0.000 0.534 95 c N 1.448 120.031 118.600 -0.028 0.000 2.633 95 c HA 0.351 4.921 4.570 0.000 0.000 0.415 95 c C 1.188 175.225 174.090 -0.088 0.000 1.393 95 c CA -0.710 55.602 56.329 -0.028 0.000 1.700 95 c CB -1.323 41.275 42.510 0.148 0.000 2.541 95 c HN 0.516 nan 8.230 nan 0.000 0.603 96 A N 4.126 126.782 122.820 -0.272 0.000 2.342 96 A HA 0.819 5.140 4.320 0.000 0.000 0.323 96 A C -1.161 176.140 177.584 -0.473 0.000 1.125 96 A CA -0.347 51.569 52.037 -0.201 0.000 0.785 96 A CB 0.600 19.537 19.000 -0.103 0.000 1.221 96 A HN 0.813 nan 8.150 nan 0.000 0.463 97 Y N 0.525 120.842 120.300 0.029 0.000 2.536 97 Y HA 0.534 5.085 4.550 0.000 0.000 0.347 97 Y C 0.290 176.219 175.900 0.049 0.000 1.000 97 Y CA -0.683 57.442 58.100 0.042 0.000 1.051 97 Y CB 2.144 40.637 38.460 0.055 0.000 1.259 97 Y HN 0.692 nan 8.280 nan 0.000 0.468 98 K N 0.986 121.512 120.400 0.210 0.000 2.156 98 K HA 0.484 4.804 4.320 0.000 0.000 0.271 98 K C -1.120 175.586 176.600 0.177 0.000 0.995 98 K CA -0.319 56.056 56.287 0.147 0.000 0.890 98 K CB 0.856 33.415 32.500 0.097 0.000 1.073 98 K HN 0.713 nan 8.250 nan 0.000 0.454 99 T N 3.074 117.719 114.554 0.152 0.000 2.756 99 T HA 0.243 4.593 4.350 0.000 0.000 0.290 99 T C -0.976 173.786 174.700 0.103 0.000 0.985 99 T CA -0.412 61.783 62.100 0.159 0.000 0.955 99 T CB 1.314 70.289 68.868 0.178 0.000 0.930 99 T HN 0.513 nan 8.240 nan 0.000 0.451 100 T N 3.820 118.432 114.554 0.097 0.000 2.809 100 T HA 0.406 4.756 4.350 0.000 0.000 0.284 100 T C -0.424 174.306 174.700 0.050 0.000 0.992 100 T CA -0.694 61.444 62.100 0.064 0.000 0.957 100 T CB 1.577 70.483 68.868 0.064 0.000 0.942 100 T HN 0.434 nan 8.240 nan 0.000 0.439 101 Q N 2.469 122.279 119.800 0.017 0.000 2.257 101 Q HA 0.752 5.092 4.340 0.000 0.000 0.255 101 Q C -1.024 174.981 176.000 0.008 0.000 0.920 101 Q CA -0.386 55.413 55.803 -0.008 0.000 0.927 101 Q CB 1.068 29.765 28.738 -0.068 0.000 1.229 101 Q HN 0.876 nan 8.270 nan 0.000 0.433 102 A N 3.894 126.728 122.820 0.024 0.000 2.602 102 A HA 0.704 5.024 4.320 0.000 0.000 0.290 102 A C -1.487 176.114 177.584 0.029 0.000 1.114 102 A CA -0.986 51.066 52.037 0.026 0.000 0.683 102 A CB 1.507 20.531 19.000 0.041 0.000 1.281 102 A HN 0.797 nan 8.150 nan 0.000 0.416 103 N N 0.398 119.108 118.700 0.016 0.000 2.518 103 N HA 0.555 5.295 4.740 0.000 0.000 0.254 103 N C -0.950 174.548 175.510 -0.019 0.000 0.979 103 N CA -0.245 52.804 53.050 -0.002 0.000 0.930 103 N CB 1.354 39.831 38.487 -0.016 0.000 1.152 103 N HN 0.558 nan 8.380 nan 0.000 0.505 104 K N 0.277 120.667 120.400 -0.017 0.000 2.466 104 K HA 0.428 4.748 4.320 0.000 0.000 0.260 104 K C -0.958 175.586 176.600 -0.094 0.000 1.011 104 K CA -0.878 55.394 56.287 -0.026 0.000 0.871 104 K CB 1.584 34.128 32.500 0.073 0.000 1.404 104 K HN 0.402 nan 8.250 nan 0.000 0.450 105 H N 1.269 120.374 119.070 0.060 0.000 2.629 105 H HA 0.242 4.798 4.556 0.000 0.000 0.357 105 H C 0.016 175.364 175.328 0.034 0.000 1.121 105 H CA 0.042 56.116 56.048 0.044 0.000 1.406 105 H CB 0.741 30.516 29.762 0.023 0.000 1.456 105 H HN 0.484 nan 8.280 nan 0.000 0.579 106 I N -0.077 120.565 120.570 0.120 0.000 2.750 106 I HA 0.540 4.710 4.170 0.000 0.000 0.308 106 I C -0.591 175.456 176.117 -0.117 0.000 1.016 106 I CA -0.972 60.325 61.300 -0.005 0.000 1.098 106 I CB 1.881 39.930 38.000 0.082 0.000 1.279 106 I HN 0.324 nan 8.210 nan 0.000 0.454 107 I N 5.208 125.585 120.570 -0.322 0.000 2.478 107 I HA 0.458 4.628 4.170 0.000 0.000 0.287 107 I C -0.546 175.347 176.117 -0.373 0.000 1.042 107 I CA -0.876 60.264 61.300 -0.266 0.000 1.067 107 I CB 1.951 39.822 38.000 -0.215 0.000 1.233 107 I HN 0.560 nan 8.210 nan 0.000 0.431 108 V N 2.532 122.312 119.914 -0.225 0.000 2.914 108 V HA 0.925 5.045 4.120 0.000 0.000 0.314 108 V C -0.061 175.960 176.094 -0.122 0.000 1.084 108 V CA -0.729 61.446 62.300 -0.208 0.000 0.963 108 V CB 1.802 33.491 31.823 -0.225 0.000 1.025 108 V HN 0.751 nan 8.190 nan 0.000 0.432 109 A N 1.930 124.687 122.820 -0.105 0.000 2.290 109 A HA 0.743 5.063 4.320 0.000 0.000 0.310 109 A C -0.088 177.363 177.584 -0.222 0.000 1.202 109 A CA -0.315 51.687 52.037 -0.059 0.000 0.837 109 A CB 0.242 19.303 19.000 0.102 0.000 1.139 109 A HN 1.137 nan 8.150 nan 0.000 0.509 110 c N 1.491 119.928 118.600 -0.270 0.000 2.493 110 c HA 0.851 5.422 4.570 0.000 0.000 0.326 110 c C 0.195 173.948 174.090 -0.561 0.000 1.200 110 c CA -0.441 55.519 56.329 -0.615 0.000 1.739 110 c CB 0.901 42.774 42.510 -1.062 0.000 2.300 110 c HN 0.959 nan 8.230 nan 0.000 0.500 111 E N 0.094 120.003 120.200 -0.485 0.000 2.375 111 E HA 0.552 4.902 4.350 0.000 0.000 0.280 111 E C -0.132 176.483 176.600 0.026 0.000 0.972 111 E CA 0.140 56.484 56.400 -0.093 0.000 0.782 111 E CB 2.305 31.968 29.700 -0.061 0.000 1.229 111 E HN 1.267 nan 8.360 nan 0.000 0.439 112 G N 2.452 111.366 108.800 0.190 0.000 2.627 112 G HA2 -0.209 3.751 3.960 0.000 0.000 0.214 112 G HA3 -0.209 3.751 3.960 0.000 0.000 0.214 112 G C -0.963 174.027 174.900 0.150 0.000 1.331 112 G CA -0.297 44.879 45.100 0.127 0.000 0.891 112 G HN 0.544 nan 8.290 nan 0.000 0.539 113 N N 1.160 119.903 118.700 0.071 0.000 2.549 113 N HA 0.460 5.200 4.740 0.000 0.000 0.281 113 N C -2.096 173.431 175.510 0.029 0.000 1.084 113 N CA -0.883 52.196 53.050 0.048 0.000 0.862 113 N CB 1.609 40.108 38.487 0.020 0.000 1.333 113 N HN 0.719 nan 8.380 nan 0.000 0.523 114 P HA 0.090 nan 4.420 nan 0.000 0.272 114 P C -0.941 176.409 177.300 0.083 0.000 1.230 114 P CA -0.137 62.990 63.100 0.044 0.000 0.788 114 P CB 0.756 32.467 31.700 0.019 0.000 0.949 115 Y N 2.085 122.338 120.300 -0.079 0.000 2.674 115 Y HA 0.284 4.834 4.550 0.000 0.000 0.354 115 Y C 0.357 176.173 175.900 -0.140 0.000 1.089 115 Y CA -0.361 57.675 58.100 -0.107 0.000 1.444 115 Y CB -0.439 37.948 38.460 -0.122 0.000 1.187 115 Y HN 0.220 nan 8.280 nan 0.000 0.523 116 V N 4.247 124.012 119.914 -0.248 0.000 3.074 116 V HA 0.766 4.886 4.120 0.000 0.000 0.314 116 V C -2.890 172.938 176.094 -0.443 0.000 1.117 116 V CA -3.332 58.793 62.300 -0.292 0.000 1.014 116 V CB 2.020 33.742 31.823 -0.168 0.000 1.057 116 V HN 0.450 nan 8.190 nan 0.000 0.438 117 P HA 0.275 nan 4.420 nan 0.000 0.271 117 P C 0.444 177.252 177.300 -0.819 0.000 1.220 117 P CA 0.291 62.914 63.100 -0.795 0.000 0.768 117 P CB 1.156 32.132 31.700 -1.206 0.000 0.848 118 V N 0.063 119.601 119.914 -0.628 0.000 3.562 118 V HA 0.367 4.487 4.120 0.000 0.000 0.270 118 V C -0.034 175.799 176.094 -0.435 0.000 1.418 118 V CA 0.448 62.471 62.300 -0.462 0.000 1.033 118 V CB -0.893 30.654 31.823 -0.459 0.000 0.820 118 V HN 0.450 nan 8.190 nan 0.000 0.441 119 H N -0.593 118.502 119.070 0.042 0.000 2.930 119 H HA 0.594 5.150 4.556 0.000 0.000 0.371 119 H C -1.825 173.628 175.328 0.209 0.000 1.169 119 H CA -0.510 55.662 56.048 0.206 0.000 1.157 119 H CB 2.441 32.250 29.762 0.078 0.000 1.789 119 H HN 0.217 nan 8.280 nan 0.000 0.547 120 F N 2.982 123.022 119.950 0.149 0.000 2.371 120 F HA 0.140 4.667 4.527 0.000 0.000 0.363 120 F C 0.849 176.625 175.800 -0.040 0.000 1.122 120 F CA -0.147 57.823 58.000 -0.049 0.000 1.129 120 F CB 0.558 39.222 39.000 -0.559 0.000 1.173 120 F HN 0.653 nan 8.300 nan 0.000 0.489 121 D N 3.920 124.130 120.400 -0.315 0.000 2.146 121 D HA 0.179 4.819 4.640 0.000 0.000 0.209 121 D C 0.037 176.218 176.300 -0.200 0.000 0.973 121 D CA 1.184 55.067 54.000 -0.195 0.000 0.860 121 D CB 0.544 41.245 40.800 -0.166 0.000 1.015 121 D HN 0.567 nan 8.370 nan 0.000 0.465 122 A N -0.521 122.063 122.820 -0.394 0.000 2.544 122 A HA 0.464 4.784 4.320 0.000 0.000 0.291 122 A C -1.193 176.268 177.584 -0.206 0.000 1.055 122 A CA -0.195 51.754 52.037 -0.147 0.000 0.651 122 A CB 1.042 20.005 19.000 -0.061 0.000 1.296 122 A HN 0.167 nan 8.150 nan 0.000 0.431 123 S N -0.418 115.327 115.700 0.075 0.000 2.532 123 S HA 0.891 5.361 4.470 0.000 0.000 0.301 123 S C -0.405 174.250 174.600 0.092 0.000 1.083 123 S CA -0.281 57.996 58.200 0.128 0.000 1.025 123 S CB 1.348 64.709 63.200 0.268 0.000 1.056 123 S HN 1.750 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.977 119.914 0.106 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.361 62.300 0.102 0.000 1.235 124 V CB 0.000 31.860 31.823 0.063 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556