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 1o0n_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 0.000 176.612 176.600 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 32.509 32.500 0.015 0.000 1.064 2 E N 2.181 122.394 120.200 0.022 0.000 2.134 2 E HA 0.173 4.525 4.350 0.002 0.000 0.278 2 E C -0.021 176.599 176.600 0.033 0.000 0.959 2 E CA -0.367 56.049 56.400 0.027 0.000 0.783 2 E CB 0.900 30.616 29.700 0.026 0.000 1.095 2 E HN 0.271 nan 8.360 nan 0.000 0.399 3 T N 1.161 115.738 114.554 0.038 0.000 2.766 3 T HA 0.293 4.644 4.350 0.002 0.000 0.295 3 T C 1.288 176.022 174.700 0.057 0.000 1.024 3 T CA -0.055 62.070 62.100 0.041 0.000 1.018 3 T CB 1.475 70.367 68.868 0.039 0.000 1.002 3 T HN 0.475 nan 8.240 nan 0.000 0.532 4 A N 0.896 123.751 122.820 0.058 0.000 1.933 4 A HA 0.198 4.519 4.320 0.002 0.000 0.218 4 A C 2.637 180.289 177.584 0.113 0.000 1.175 4 A CA 1.699 53.785 52.037 0.080 0.000 0.628 4 A CB -1.519 17.519 19.000 0.063 0.000 0.814 4 A HN 1.213 nan 8.150 nan 0.000 0.444 5 A N -0.104 122.765 122.820 0.081 0.000 1.898 5 A HA 0.181 4.502 4.320 0.002 0.000 0.216 5 A C 2.496 180.170 177.584 0.150 0.000 1.181 5 A CA 1.989 54.081 52.037 0.091 0.000 0.620 5 A CB -0.975 18.049 19.000 0.038 0.000 0.819 5 A HN 1.026 nan 8.150 nan 0.000 0.442 6 A N -0.204 122.680 122.820 0.106 0.000 1.930 6 A HA -0.153 4.168 4.320 0.002 0.000 0.217 6 A C 2.122 179.766 177.584 0.101 0.000 1.175 6 A CA 1.981 54.076 52.037 0.096 0.000 0.627 6 A CB -0.445 18.592 19.000 0.061 0.000 0.815 6 A HN 0.566 nan 8.150 nan 0.000 0.443 7 K N -1.393 119.069 120.400 0.103 0.000 2.057 7 K HA -0.174 4.148 4.320 0.002 0.000 0.207 7 K C 1.788 178.444 176.600 0.094 0.000 1.049 7 K CA 1.716 58.049 56.287 0.078 0.000 0.931 7 K CB -0.355 32.194 32.500 0.082 0.000 0.714 7 K HN 0.402 nan 8.250 nan 0.000 0.440 8 F N 2.156 122.144 119.950 0.063 0.000 2.171 8 F HA -0.144 4.383 4.527 0.001 0.000 0.300 8 F C 1.766 177.622 175.800 0.094 0.000 1.090 8 F CA 1.670 59.750 58.000 0.132 0.000 1.293 8 F CB 0.016 39.099 39.000 0.137 0.000 1.013 8 F HN 0.138 nan 8.300 nan 0.000 0.486 9 E N -0.107 120.229 120.200 0.226 0.000 2.106 9 E HA -0.240 4.111 4.350 0.002 0.000 0.192 9 E C 2.313 178.909 176.600 -0.006 0.000 0.984 9 E CA 1.059 57.535 56.400 0.126 0.000 0.806 9 E CB -0.258 29.537 29.700 0.158 0.000 0.750 9 E HN 0.407 nan 8.360 nan 0.000 0.458 10 R N 0.966 121.453 120.500 -0.021 0.000 2.075 10 R HA -0.142 4.199 4.340 0.002 0.000 0.232 10 R C 2.079 178.306 176.300 -0.122 0.000 1.126 10 R CA 1.438 57.513 56.100 -0.042 0.000 0.963 10 R CB 0.116 30.398 30.300 -0.030 0.000 0.858 10 R HN 0.169 nan 8.270 nan 0.000 0.435 11 Q N -1.477 118.128 119.800 -0.324 0.000 2.212 11 Q HA -0.049 4.293 4.340 0.002 0.000 0.199 11 Q C 0.893 176.213 176.000 -1.133 0.000 0.950 11 Q CA 0.789 56.178 55.803 -0.690 0.000 0.863 11 Q CB 0.479 28.686 28.738 -0.885 0.000 0.944 11 Q HN 0.557 nan 8.270 nan 0.000 0.465 12 H N -1.864 116.838 119.070 -0.613 0.000 3.058 12 H HA 0.270 4.827 4.556 0.001 0.000 0.266 12 H C -0.014 175.099 175.328 -0.359 0.000 1.135 12 H CA 0.037 55.636 56.048 -0.749 0.000 1.174 12 H CB 0.917 30.004 29.762 -1.125 0.000 1.581 12 H HN 0.095 nan 8.280 nan 0.000 0.553 13 M N 1.201 120.772 119.600 -0.050 0.000 2.268 13 M HA 0.235 4.716 4.480 0.002 0.000 0.344 13 M C -0.621 175.775 176.300 0.161 0.000 1.106 13 M CA -0.283 55.067 55.300 0.083 0.000 1.010 13 M CB 1.887 34.550 32.600 0.105 0.000 1.649 13 M HN -0.019 nan 8.290 nan 0.000 0.443 14 D N 0.773 121.267 120.400 0.157 0.000 2.823 14 D HA 0.302 4.944 4.640 0.002 0.000 0.255 14 D C 0.204 176.643 176.300 0.231 0.000 1.257 14 D CA 0.038 54.143 54.000 0.176 0.000 0.803 14 D CB 0.778 41.699 40.800 0.202 0.000 1.384 14 D HN 0.420 nan 8.370 nan 0.000 0.541 15 S N -0.514 115.277 115.700 0.152 0.000 2.368 15 S HA -0.126 4.345 4.470 0.002 0.000 0.224 15 S C 1.940 176.604 174.600 0.107 0.000 1.029 15 S CA 0.900 59.182 58.200 0.137 0.000 0.988 15 S CB -0.005 63.253 63.200 0.098 0.000 0.838 15 S HN 0.445 nan 8.310 nan 0.000 0.462 16 S N 0.944 116.692 115.700 0.080 0.000 2.435 16 S HA -0.197 4.275 4.470 0.002 0.000 0.250 16 S C 1.349 175.958 174.600 0.014 0.000 1.065 16 S CA 1.836 60.061 58.200 0.042 0.000 1.243 16 S CB -0.945 62.275 63.200 0.033 0.000 1.158 16 S HN 0.671 nan 8.310 nan 0.000 0.430 17 T N 1.702 116.252 114.554 -0.005 0.000 2.870 17 T HA 0.158 4.509 4.350 0.002 0.000 0.300 17 T C 0.298 174.899 174.700 -0.165 0.000 0.989 17 T CA -0.276 61.764 62.100 -0.102 0.000 1.139 17 T CB 0.486 69.248 68.868 -0.177 0.000 0.920 17 T HN 0.145 nan 8.240 nan 0.000 0.537 18 S N 4.238 119.854 115.700 -0.141 0.000 2.930 18 S HA 0.439 4.910 4.470 0.002 0.000 0.257 18 S C 0.633 175.101 174.600 -0.221 0.000 1.208 18 S CA 0.165 58.291 58.200 -0.123 0.000 1.233 18 S CB -1.304 61.854 63.200 -0.070 0.000 0.900 18 S HN 1.330 nan 8.310 nan 0.000 0.472 19 A N 0.595 123.134 122.820 -0.470 0.000 1.507 19 A HA 0.034 4.355 4.320 0.002 0.000 0.191 19 A C 0.711 178.090 177.584 -0.340 0.000 1.258 19 A CA 0.567 52.234 52.037 -0.618 0.000 0.630 19 A CB -1.342 17.403 19.000 -0.424 0.000 1.129 19 A HN 1.291 nan 8.150 nan 0.000 0.175 20 A N 2.588 125.201 122.820 -0.345 0.000 2.554 20 A HA 0.590 4.911 4.320 0.002 0.000 0.266 20 A C 0.558 178.010 177.584 -0.219 0.000 0.938 20 A CA 0.813 52.725 52.037 -0.209 0.000 1.045 20 A CB -0.358 18.555 19.000 -0.146 0.000 1.198 20 A HN 1.908 nan 8.150 nan 0.000 0.528 21 S N 2.583 118.057 115.700 -0.376 0.000 3.225 21 S HA 0.168 4.639 4.470 0.002 0.000 0.378 21 S C 1.072 175.592 174.600 -0.133 0.000 1.190 21 S CA 0.724 58.668 58.200 -0.426 0.000 1.104 21 S CB -0.141 62.592 63.200 -0.779 0.000 0.795 21 S HN 1.049 nan 8.310 nan 0.000 0.517 22 S N 2.999 118.693 115.700 -0.010 0.000 2.617 22 S HA 0.192 4.663 4.470 0.002 0.000 0.259 22 S C 1.493 176.132 174.600 0.066 0.000 1.301 22 S CA -0.253 57.961 58.200 0.024 0.000 0.984 22 S CB 0.584 63.805 63.200 0.035 0.000 0.954 22 S HN 0.768 nan 8.310 nan 0.000 0.572 23 S N 0.536 116.267 115.700 0.051 0.000 2.507 23 S HA -0.049 4.422 4.470 0.002 0.000 0.235 23 S C 0.976 175.626 174.600 0.084 0.000 0.988 23 S CA 0.478 58.717 58.200 0.065 0.000 0.944 23 S CB -0.702 62.525 63.200 0.044 0.000 0.762 23 S HN 0.734 nan 8.310 nan 0.000 0.526 24 N N 0.082 118.831 118.700 0.081 0.000 2.325 24 N HA 0.098 4.839 4.740 0.002 0.000 0.182 24 N C 1.042 176.595 175.510 0.072 0.000 1.088 24 N CA 0.249 53.339 53.050 0.067 0.000 0.879 24 N CB -0.351 38.158 38.487 0.036 0.000 0.983 24 N HN 0.492 nan 8.380 nan 0.000 0.471 25 Y N 1.990 122.273 120.300 -0.029 0.000 2.030 25 Y HA -0.377 4.174 4.550 0.002 0.000 0.272 25 Y C 2.401 178.249 175.900 -0.088 0.000 1.185 25 Y CA 1.724 59.783 58.100 -0.068 0.000 1.120 25 Y CB -0.595 37.826 38.460 -0.065 0.000 0.955 25 Y HN 0.036 nan 8.280 nan 0.000 0.495 26 c N 0.790 119.406 118.600 0.027 0.000 2.425 26 c HA -0.177 4.394 4.570 0.002 0.000 0.277 26 c C 2.509 176.508 174.090 -0.152 0.000 1.280 26 c CA 1.206 57.471 56.329 -0.105 0.000 1.744 26 c CB -1.407 41.154 42.510 0.086 0.000 1.989 26 c HN 0.650 nan 8.230 nan 0.000 0.491 27 N N 0.780 119.485 118.700 0.010 0.000 2.120 27 N HA -0.143 4.599 4.740 0.002 0.000 0.188 27 N C 1.794 177.275 175.510 -0.049 0.000 1.024 27 N CA 1.366 54.456 53.050 0.067 0.000 0.852 27 N CB -0.466 38.072 38.487 0.085 0.000 1.003 27 N HN 0.685 nan 8.380 nan 0.000 0.424 28 Q N -0.354 119.369 119.800 -0.129 0.000 2.062 28 Q HA 0.100 4.441 4.340 0.002 0.000 0.196 28 Q C 1.991 177.832 176.000 -0.265 0.000 0.967 28 Q CA 0.754 56.456 55.803 -0.168 0.000 0.832 28 Q CB -0.002 28.637 28.738 -0.164 0.000 0.899 28 Q HN 0.254 nan 8.270 nan 0.000 0.442 29 M N 0.049 119.366 119.600 -0.472 0.000 2.117 29 M HA -0.093 4.388 4.480 0.002 0.000 0.262 29 M C 2.102 178.212 176.300 -0.317 0.000 1.065 29 M CA 1.307 56.248 55.300 -0.599 0.000 1.114 29 M CB -0.598 31.238 32.600 -1.272 0.000 1.361 29 M HN 0.304 nan 8.290 nan 0.000 0.408 30 M N -0.283 119.158 119.600 -0.264 0.000 2.213 30 M HA -0.189 4.292 4.480 0.002 0.000 0.263 30 M C 2.041 178.283 176.300 -0.096 0.000 1.062 30 M CA 1.454 56.638 55.300 -0.193 0.000 1.105 30 M CB -1.190 31.091 32.600 -0.531 0.000 1.385 30 M HN 0.291 nan 8.290 nan 0.000 0.417 31 K N 0.339 120.686 120.400 -0.088 0.000 2.044 31 K HA -0.086 4.235 4.320 0.002 0.000 0.204 31 K C 2.139 178.706 176.600 -0.055 0.000 1.049 31 K CA 1.587 57.850 56.287 -0.040 0.000 0.945 31 K CB 0.058 32.540 32.500 -0.031 0.000 0.724 31 K HN 0.314 nan 8.250 nan 0.000 0.440 32 S N 0.628 116.271 115.700 -0.094 0.000 2.400 32 S HA -0.074 4.397 4.470 0.002 0.000 0.232 32 S C 1.620 176.179 174.600 -0.068 0.000 1.025 32 S CA 0.639 58.786 58.200 -0.089 0.000 0.993 32 S CB -0.214 62.908 63.200 -0.130 0.000 0.808 32 S HN 0.229 nan 8.310 nan 0.000 0.478 33 R N 1.742 122.204 120.500 -0.064 0.000 2.356 33 R HA 0.265 4.606 4.340 0.002 0.000 0.234 33 R C -0.068 176.217 176.300 -0.025 0.000 0.929 33 R CA -0.070 56.013 56.100 -0.028 0.000 1.084 33 R CB -1.228 29.092 30.300 0.034 0.000 1.105 33 R HN 0.468 nan 8.270 nan 0.000 0.515 34 N N 0.922 119.609 118.700 -0.022 0.000 2.740 34 N HA -0.186 4.555 4.740 0.002 0.000 0.248 34 N C 0.089 175.596 175.510 -0.005 0.000 1.062 34 N CA 0.573 53.620 53.050 -0.006 0.000 0.704 34 N CB -1.221 37.263 38.487 -0.005 0.000 0.968 34 N HN 0.312 nan 8.380 nan 0.000 0.547 35 L N -0.526 120.691 121.223 -0.010 0.000 2.700 35 L HA 0.131 4.472 4.340 0.002 0.000 0.234 35 L C 1.292 178.193 176.870 0.052 0.000 1.156 35 L CA 0.735 55.566 54.840 -0.015 0.000 0.946 35 L CB 0.135 42.147 42.059 -0.077 0.000 1.216 35 L HN 0.245 nan 8.230 nan 0.000 0.493 36 T N -5.404 109.205 114.554 0.091 0.000 3.516 36 T HA 0.119 4.470 4.350 0.002 0.000 0.300 36 T C 0.940 175.778 174.700 0.231 0.000 0.995 36 T CA -0.482 61.729 62.100 0.185 0.000 0.982 36 T CB 0.463 69.460 68.868 0.215 0.000 1.199 36 T HN 0.052 nan 8.240 nan 0.000 0.481 37 K N 1.232 121.726 120.400 0.157 0.000 2.067 37 K HA 0.007 4.328 4.320 0.002 0.000 0.203 37 K C 1.095 177.829 176.600 0.223 0.000 1.048 37 K CA 1.385 57.769 56.287 0.163 0.000 0.954 37 K CB 0.167 32.716 32.500 0.081 0.000 0.737 37 K HN 0.214 nan 8.250 nan 0.000 0.444 38 D N 0.291 120.750 120.400 0.098 0.000 2.338 38 D HA 0.016 4.658 4.640 0.002 0.000 0.208 38 D C 0.254 176.361 176.300 -0.320 0.000 0.997 38 D CA 0.445 54.427 54.000 -0.029 0.000 0.880 38 D CB 0.554 41.331 40.800 -0.039 0.000 0.980 38 D HN 0.319 nan 8.370 nan 0.000 0.509 39 R N -1.291 119.071 120.500 -0.230 0.000 2.774 39 R HA 0.360 4.701 4.340 0.002 0.000 0.279 39 R C -1.491 174.809 176.300 -0.001 0.000 1.022 39 R CA -0.757 55.116 56.100 -0.377 0.000 0.855 39 R CB 0.248 30.387 30.300 -0.269 0.000 1.279 39 R HN -0.189 nan 8.270 nan 0.000 0.485 40 c N 1.916 120.556 118.600 0.067 0.000 2.416 40 c HA 0.221 4.792 4.570 0.002 0.000 0.355 40 c C 0.601 174.777 174.090 0.143 0.000 1.211 40 c CA -0.251 56.183 56.329 0.175 0.000 1.699 40 c CB -0.617 41.954 42.510 0.103 0.000 2.310 40 c HN 0.650 nan 8.230 nan 0.000 0.539 41 K N 4.950 125.464 120.400 0.190 0.000 2.419 41 K HA 0.042 4.363 4.320 0.002 0.000 0.282 41 K C -1.505 175.224 176.600 0.214 0.000 1.056 41 K CA -0.752 55.617 56.287 0.135 0.000 1.035 41 K CB 0.664 33.206 32.500 0.070 0.000 0.921 41 K HN 0.352 nan 8.250 nan 0.000 0.472 42 P HA -0.205 nan 4.420 nan 0.000 0.214 42 P C -0.481 176.920 177.300 0.168 0.000 1.169 42 P CA 0.932 64.100 63.100 0.114 0.000 0.908 42 P CB 0.241 31.978 31.700 0.061 0.000 0.791 43 V N -1.248 118.739 119.914 0.122 0.000 2.709 43 V HA 0.529 4.650 4.120 0.002 0.000 0.308 43 V C -0.624 175.479 176.094 0.016 0.000 1.062 43 V CA -0.590 61.766 62.300 0.092 0.000 0.901 43 V CB 1.846 33.712 31.823 0.070 0.000 1.003 43 V HN -0.027 nan 8.190 nan 0.000 0.425 44 N N 1.165 119.824 118.700 -0.067 0.000 2.406 44 N HA 0.572 5.313 4.740 0.002 0.000 0.283 44 N C -1.194 174.093 175.510 -0.371 0.000 1.074 44 N CA -0.250 52.655 53.050 -0.242 0.000 0.916 44 N CB 2.336 40.599 38.487 -0.374 0.000 1.639 44 N HN 0.659 nan 8.380 nan 0.000 0.485 45 T N 2.564 116.788 114.554 -0.551 0.000 2.823 45 T HA 0.523 4.874 4.350 0.002 0.000 0.279 45 T C -1.001 173.239 174.700 -0.767 0.000 0.998 45 T CA -0.151 61.554 62.100 -0.659 0.000 0.994 45 T CB 0.299 68.515 68.868 -1.086 0.000 0.960 45 T HN 0.243 nan 8.240 nan 0.000 0.448 46 F N 1.671 121.434 119.950 -0.311 0.000 2.458 46 F HA 0.559 5.087 4.527 0.002 0.000 0.336 46 F C 0.018 175.541 175.800 -0.461 0.000 1.114 46 F CA -0.972 56.848 58.000 -0.300 0.000 0.987 46 F CB 1.487 40.417 39.000 -0.115 0.000 1.130 46 F HN 0.182 nan 8.300 nan 0.000 0.458 47 V N 3.846 123.643 119.914 -0.196 0.000 2.427 47 V HA 0.202 4.323 4.120 0.002 0.000 0.286 47 V C 0.425 176.390 176.094 -0.215 0.000 1.034 47 V CA -0.650 61.534 62.300 -0.193 0.000 0.893 47 V CB 1.194 33.039 31.823 0.037 0.000 0.982 47 V HN 0.743 nan 8.190 nan 0.000 0.452 48 H N 1.445 120.564 119.070 0.082 0.000 2.551 48 H HA 0.266 4.823 4.556 0.002 0.000 0.271 48 H C 0.618 175.977 175.328 0.053 0.000 0.984 48 H CA -0.143 55.937 56.048 0.054 0.000 1.164 48 H CB 0.542 30.308 29.762 0.006 0.000 1.437 48 H HN 0.593 nan 8.280 nan 0.000 0.550 49 E N 1.367 121.648 120.200 0.135 0.000 2.376 49 E HA 0.091 4.442 4.350 0.002 0.000 0.254 49 E C 0.732 177.393 176.600 0.102 0.000 1.213 49 E CA -0.249 56.216 56.400 0.108 0.000 0.945 49 E CB 0.930 30.686 29.700 0.094 0.000 1.057 49 E HN 0.234 nan 8.360 nan 0.000 0.479 50 S N 0.082 115.833 115.700 0.084 0.000 2.584 50 S HA -0.015 4.457 4.470 0.002 0.000 0.270 50 S C 1.132 175.783 174.600 0.086 0.000 1.346 50 S CA -0.585 57.661 58.200 0.077 0.000 1.018 50 S CB 0.547 63.782 63.200 0.060 0.000 0.899 50 S HN 0.485 nan 8.310 nan 0.000 0.542 51 L N 2.153 123.427 121.223 0.085 0.000 2.083 51 L HA 0.066 4.407 4.340 0.002 0.000 0.209 51 L C 2.564 179.475 176.870 0.069 0.000 1.083 51 L CA 2.316 57.212 54.840 0.094 0.000 0.752 51 L CB -1.578 40.532 42.059 0.086 0.000 0.899 51 L HN 0.949 nan 8.230 nan 0.000 0.433 52 A N -0.802 122.050 122.820 0.053 0.000 1.902 52 A HA -0.224 4.097 4.320 0.002 0.000 0.217 52 A C 2.016 179.622 177.584 0.037 0.000 1.181 52 A CA 1.913 53.972 52.037 0.038 0.000 0.623 52 A CB -0.848 18.173 19.000 0.034 0.000 0.818 52 A HN 0.507 nan 8.150 nan 0.000 0.443 53 D N -0.460 119.969 120.400 0.049 0.000 2.144 53 D HA -0.086 4.555 4.640 0.002 0.000 0.199 53 D C 2.037 178.366 176.300 0.050 0.000 0.984 53 D CA 1.347 55.378 54.000 0.052 0.000 0.834 53 D CB -0.269 40.568 40.800 0.061 0.000 0.955 53 D HN 0.223 nan 8.370 nan 0.000 0.465 54 V N 0.575 120.529 119.914 0.066 0.000 2.379 54 V HA -0.198 3.923 4.120 0.002 0.000 0.245 54 V C 2.386 178.479 176.094 -0.002 0.000 1.044 54 V CA 1.361 63.704 62.300 0.072 0.000 1.036 54 V CB -0.470 31.453 31.823 0.165 0.000 0.664 54 V HN 0.174 nan 8.190 nan 0.000 0.453 55 Q N -0.041 119.752 119.800 -0.011 0.000 2.170 55 Q HA -0.156 4.185 4.340 0.002 0.000 0.203 55 Q C 2.347 178.300 176.000 -0.079 0.000 0.976 55 Q CA 1.607 57.367 55.803 -0.071 0.000 0.858 55 Q CB -0.384 28.331 28.738 -0.038 0.000 0.907 55 Q HN 0.677 nan 8.270 nan 0.000 0.433 56 A N 0.237 123.036 122.820 -0.035 0.000 2.070 56 A HA -0.109 4.212 4.320 0.002 0.000 0.220 56 A C 2.194 179.745 177.584 -0.055 0.000 1.159 56 A CA 0.926 52.947 52.037 -0.027 0.000 0.656 56 A CB -0.403 18.605 19.000 0.013 0.000 0.800 56 A HN 0.218 nan 8.150 nan 0.000 0.453 57 V N -0.952 118.919 119.914 -0.072 0.000 2.594 57 V HA -0.302 3.819 4.120 0.002 0.000 0.253 57 V C 2.319 178.304 176.094 -0.182 0.000 1.069 57 V CA 1.754 63.996 62.300 -0.097 0.000 1.082 57 V CB -1.198 30.581 31.823 -0.075 0.000 0.680 57 V HN 0.712 nan 8.190 nan 0.000 0.469 58 c N 0.749 119.180 118.600 -0.282 0.000 2.430 58 c HA -0.046 4.525 4.570 0.002 0.000 0.288 58 c C 2.610 176.332 174.090 -0.614 0.000 1.448 58 c CA 1.194 57.177 56.329 -0.577 0.000 1.784 58 c CB -1.476 40.760 42.510 -0.457 0.000 1.776 58 c HN 0.748 nan 8.230 nan 0.000 0.547 59 S N -1.554 113.984 115.700 -0.271 0.000 2.578 59 S HA 0.190 4.662 4.470 0.002 0.000 0.231 59 S C 0.484 175.080 174.600 -0.006 0.000 0.994 59 S CA -0.328 57.796 58.200 -0.127 0.000 0.956 59 S CB 0.037 63.214 63.200 -0.038 0.000 0.870 59 S HN 0.702 nan 8.310 nan 0.000 0.494 60 Q N 1.412 121.186 119.800 -0.044 0.000 3.028 60 Q HA 0.366 4.707 4.340 0.002 0.000 0.204 60 Q C -0.295 175.666 176.000 -0.065 0.000 1.155 60 Q CA -0.712 55.034 55.803 -0.095 0.000 0.447 60 Q CB 0.202 28.698 28.738 -0.404 0.000 5.412 60 Q HN 0.261 nan 8.270 nan 0.000 0.322 61 K N 2.276 122.406 120.400 -0.450 0.000 2.363 61 K HA 0.012 4.333 4.320 0.002 0.000 0.289 61 K C -0.561 176.015 176.600 -0.040 0.000 1.063 61 K CA 0.124 56.318 56.287 -0.154 0.000 0.967 61 K CB -0.029 32.320 32.500 -0.251 0.000 0.987 61 K HN 0.377 nan 8.250 nan 0.000 0.473 62 N N 3.785 122.490 118.700 0.008 0.000 2.452 62 N HA 0.082 4.823 4.740 0.002 0.000 0.266 62 N C -0.729 174.647 175.510 -0.223 0.000 1.175 62 N CA -0.476 52.429 53.050 -0.241 0.000 0.945 62 N CB 0.646 39.069 38.487 -0.106 0.000 1.063 62 N HN 0.330 nan 8.380 nan 0.000 0.472 63 V N 0.600 120.328 119.914 -0.310 0.000 3.078 63 V HA 0.790 4.911 4.120 0.002 0.000 0.311 63 V C -0.117 175.856 176.094 -0.202 0.000 1.138 63 V CA -1.230 60.951 62.300 -0.200 0.000 1.007 63 V CB 1.068 32.794 31.823 -0.162 0.000 1.045 63 V HN 0.673 nan 8.190 nan 0.000 0.432 64 A N 1.251 123.992 122.820 -0.133 0.000 2.477 64 A HA 0.527 4.849 4.320 0.002 0.000 0.246 64 A C 0.452 177.977 177.584 -0.100 0.000 1.078 64 A CA -0.026 51.946 52.037 -0.107 0.000 0.770 64 A CB -0.266 18.692 19.000 -0.071 0.000 1.011 64 A HN 1.197 nan 8.150 nan 0.000 0.494 65 c N 1.852 120.400 118.600 -0.086 0.000 2.595 65 c HA 0.209 4.780 4.570 0.002 0.000 0.384 65 c C 2.025 176.096 174.090 -0.031 0.000 1.289 65 c CA -0.520 55.776 56.329 -0.054 0.000 2.372 65 c CB 0.452 42.941 42.510 -0.035 0.000 2.593 65 c HN 1.030 nan 8.230 nan 0.000 0.639 66 K N 1.607 122.003 120.400 -0.006 0.000 2.152 66 K HA -0.162 4.159 4.320 0.002 0.000 0.206 66 K C 1.373 177.970 176.600 -0.005 0.000 1.048 66 K CA 1.763 58.050 56.287 0.001 0.000 0.933 66 K CB -0.166 32.350 32.500 0.026 0.000 0.721 66 K HN 0.766 nan 8.250 nan 0.000 0.447 67 N N -0.399 118.294 118.700 -0.012 0.000 2.461 67 N HA -0.012 4.729 4.740 0.002 0.000 0.188 67 N C 0.977 176.471 175.510 -0.026 0.000 1.134 67 N CA 0.991 54.027 53.050 -0.024 0.000 0.878 67 N CB 0.527 38.987 38.487 -0.045 0.000 0.972 67 N HN 0.244 nan 8.380 nan 0.000 0.456 68 G N -1.181 107.602 108.800 -0.027 0.000 2.217 68 G HA2 -0.282 3.679 3.960 0.002 0.000 0.246 68 G HA3 -0.282 3.679 3.960 0.002 0.000 0.246 68 G C -0.054 174.826 174.900 -0.033 0.000 0.990 68 G CA 0.046 45.129 45.100 -0.029 0.000 0.627 68 G HN 0.396 nan 8.290 nan 0.000 0.522 69 Q N 0.409 120.188 119.800 -0.035 0.000 2.492 69 Q HA 0.437 4.779 4.340 0.002 0.000 0.238 69 Q C 1.679 177.649 176.000 -0.049 0.000 1.045 69 Q CA 1.036 56.819 55.803 -0.034 0.000 0.934 69 Q CB 0.820 29.540 28.738 -0.029 0.000 1.276 69 Q HN 0.628 nan 8.270 nan 0.000 0.521 70 T N -2.669 111.857 114.554 -0.045 0.000 3.105 70 T HA 0.025 4.376 4.350 0.002 0.000 0.253 70 T C 0.559 175.189 174.700 -0.117 0.000 1.047 70 T CA -0.194 61.860 62.100 -0.077 0.000 0.944 70 T CB -0.045 68.793 68.868 -0.049 0.000 1.016 70 T HN 0.532 nan 8.240 nan 0.000 0.544 71 N N 0.892 119.553 118.700 -0.065 0.000 2.455 71 N HA 0.149 4.890 4.740 0.002 0.000 0.258 71 N C -0.537 174.885 175.510 -0.147 0.000 1.158 71 N CA -0.437 52.609 53.050 -0.007 0.000 0.893 71 N CB -0.795 37.792 38.487 0.167 0.000 1.173 71 N HN 0.285 nan 8.380 nan 0.000 0.503 72 c N 0.590 118.942 118.600 -0.413 0.000 2.397 72 c HA 0.609 5.180 4.570 0.002 0.000 0.343 72 c C -0.741 172.877 174.090 -0.788 0.000 1.188 72 c CA -0.459 55.646 56.329 -0.374 0.000 1.992 72 c CB -0.067 42.319 42.510 -0.207 0.000 2.358 72 c HN 0.438 nan 8.230 nan 0.000 0.518 73 Y N 0.683 120.904 120.300 -0.132 0.000 2.457 73 Y HA 0.503 5.054 4.550 0.002 0.000 0.343 73 Y C -0.079 175.703 175.900 -0.197 0.000 0.994 73 Y CA -0.527 57.482 58.100 -0.151 0.000 1.031 73 Y CB 1.151 39.529 38.460 -0.138 0.000 1.246 73 Y HN 0.607 nan 8.280 nan 0.000 0.449 74 Q N 2.017 121.748 119.800 -0.114 0.000 2.293 74 Q HA 0.513 4.854 4.340 0.002 0.000 0.261 74 Q C -0.566 175.294 176.000 -0.234 0.000 0.960 74 Q CA -0.855 54.850 55.803 -0.163 0.000 0.882 74 Q CB 1.288 29.919 28.738 -0.178 0.000 1.275 74 Q HN 0.812 nan 8.270 nan 0.000 0.445 75 S N 3.038 118.666 115.700 -0.119 0.000 2.549 75 S HA 0.061 4.532 4.470 0.002 0.000 0.283 75 S C 0.326 174.913 174.600 -0.021 0.000 1.320 75 S CA -0.314 57.840 58.200 -0.077 0.000 1.058 75 S CB 0.374 63.608 63.200 0.056 0.000 0.882 75 S HN 0.671 nan 8.310 nan 0.000 0.498 76 Y N 2.285 122.647 120.300 0.103 0.000 2.263 76 Y HA 0.074 4.625 4.550 0.001 0.000 0.292 76 Y C 1.675 177.705 175.900 0.217 0.000 1.130 76 Y CA 0.542 58.692 58.100 0.084 0.000 1.179 76 Y CB -0.478 38.014 38.460 0.053 0.000 0.998 76 Y HN 0.578 nan 8.280 nan 0.000 0.532 77 S N -0.462 115.448 115.700 0.349 0.000 2.654 77 S HA 0.354 4.825 4.470 0.002 0.000 0.283 77 S C 0.236 174.910 174.600 0.123 0.000 1.180 77 S CA -0.714 57.631 58.200 0.241 0.000 1.021 77 S CB 1.179 64.466 63.200 0.145 0.000 1.018 77 S HN 0.299 nan 8.310 nan 0.000 0.532 78 T N 0.080 114.567 114.554 -0.113 0.000 2.899 78 T HA 0.622 4.974 4.350 0.002 0.000 0.295 78 T C -0.226 174.428 174.700 -0.076 0.000 1.033 78 T CA -0.535 61.387 62.100 -0.296 0.000 1.084 78 T CB 0.113 68.787 68.868 -0.323 0.000 0.979 78 T HN 0.471 nan 8.240 nan 0.000 0.532 79 M N 1.699 121.272 119.600 -0.045 0.000 2.591 79 M HA 0.383 4.865 4.480 0.002 0.000 0.306 79 M C 0.089 176.411 176.300 0.036 0.000 1.190 79 M CA -0.906 54.408 55.300 0.023 0.000 0.889 79 M CB 2.603 35.240 32.600 0.061 0.000 1.728 79 M HN 0.761 nan 8.290 nan 0.000 0.458 80 S N 3.395 119.136 115.700 0.067 0.000 2.481 80 S HA 0.613 5.084 4.470 0.002 0.000 0.276 80 S C -0.625 174.053 174.600 0.131 0.000 1.247 80 S CA -0.569 57.697 58.200 0.110 0.000 1.053 80 S CB -0.223 63.060 63.200 0.138 0.000 0.925 80 S HN 0.567 nan 8.310 nan 0.000 0.491 81 I N 1.536 122.173 120.570 0.110 0.000 3.191 81 I HA 0.713 4.885 4.170 0.002 0.000 0.313 81 I C -1.037 175.118 176.117 0.063 0.000 1.193 81 I CA -0.830 60.464 61.300 -0.011 0.000 0.968 81 I CB 2.385 40.379 38.000 -0.009 0.000 1.262 81 I HN 0.352 nan 8.210 nan 0.000 0.456 82 T N 1.581 116.146 114.554 0.018 0.000 2.881 82 T HA 0.363 4.714 4.350 0.002 0.000 0.291 82 T C -1.232 173.534 174.700 0.111 0.000 0.990 82 T CA -0.428 61.747 62.100 0.124 0.000 0.976 82 T CB 1.132 70.123 68.868 0.205 0.000 0.970 82 T HN 0.514 nan 8.240 nan 0.000 0.438 83 D N 1.811 122.260 120.400 0.082 0.000 2.177 83 D HA 0.389 5.031 4.640 0.002 0.000 0.247 83 D C -0.452 175.916 176.300 0.115 0.000 1.063 83 D CA -0.195 53.837 54.000 0.053 0.000 0.867 83 D CB 1.420 42.245 40.800 0.042 0.000 1.168 83 D HN 0.478 nan 8.370 nan 0.000 0.445 84 c N 2.753 121.410 118.600 0.095 0.000 2.319 84 c HA 0.472 5.044 4.570 0.002 0.000 0.323 84 c C 0.363 174.584 174.090 0.219 0.000 1.277 84 c CA -0.850 55.568 56.329 0.147 0.000 1.517 84 c CB 0.629 43.145 42.510 0.010 0.000 2.206 84 c HN 0.426 nan 8.230 nan 0.000 0.486 85 R N 2.747 123.423 120.500 0.294 0.000 2.476 85 R HA 0.298 4.640 4.340 0.002 0.000 0.305 85 R C -0.250 176.170 176.300 0.199 0.000 0.965 85 R CA -0.214 56.028 56.100 0.236 0.000 0.867 85 R CB 1.193 31.567 30.300 0.123 0.000 1.176 85 R HN 0.966 nan 8.270 nan 0.000 0.447 86 E N 2.761 122.986 120.200 0.042 0.000 2.452 86 E HA -0.028 4.323 4.350 0.002 0.000 0.261 86 E C -0.240 176.259 176.600 -0.169 0.000 0.987 86 E CA 0.085 56.270 56.400 -0.359 0.000 0.926 86 E CB 0.763 30.258 29.700 -0.341 0.000 0.934 86 E HN 0.636 nan 8.360 nan 0.000 0.452 87 T N 1.185 115.624 114.554 -0.190 0.000 2.788 87 T HA 0.261 4.612 4.350 0.002 0.000 0.287 87 T C 1.257 175.911 174.700 -0.076 0.000 1.007 87 T CA -0.330 61.718 62.100 -0.087 0.000 1.005 87 T CB 1.389 70.218 68.868 -0.066 0.000 1.012 87 T HN 0.528 nan 8.240 nan 0.000 0.530 88 G N 0.066 108.841 108.800 -0.042 0.000 2.421 88 G HA2 -0.093 3.868 3.960 0.002 0.000 0.217 88 G HA3 -0.093 3.868 3.960 0.002 0.000 0.217 88 G C 1.554 176.434 174.900 -0.032 0.000 1.143 88 G CA 0.605 45.686 45.100 -0.032 0.000 0.784 88 G HN 0.949 nan 8.290 nan 0.000 0.541 89 S N -0.394 115.286 115.700 -0.034 0.000 2.575 89 S HA 0.280 4.751 4.470 0.002 0.000 0.215 89 S C 1.042 175.619 174.600 -0.038 0.000 0.966 89 S CA 0.288 58.471 58.200 -0.028 0.000 0.911 89 S CB 0.089 63.276 63.200 -0.020 0.000 0.780 89 S HN 0.172 nan 8.310 nan 0.000 0.514 90 S N 2.326 117.989 115.700 -0.063 0.000 2.516 90 S HA 0.303 4.774 4.470 0.002 0.000 0.282 90 S C -0.614 173.961 174.600 -0.041 0.000 1.286 90 S CA -0.184 57.967 58.200 -0.082 0.000 1.066 90 S CB -0.041 63.054 63.200 -0.174 0.000 0.884 90 S HN 0.280 nan 8.310 nan 0.000 0.491 91 K N 4.467 124.857 120.400 -0.017 0.000 2.579 91 K HA 0.144 4.465 4.320 0.002 0.000 0.250 91 K C -0.910 175.724 176.600 0.057 0.000 0.952 91 K CA -0.577 55.725 56.287 0.025 0.000 0.857 91 K CB 1.136 33.644 32.500 0.013 0.000 1.123 91 K HN 0.782 nan 8.250 nan 0.000 0.433 92 Y N 5.444 125.729 120.300 -0.026 0.000 2.903 92 Y HA -0.064 4.487 4.550 0.002 0.000 0.338 92 Y C -0.888 175.008 175.900 -0.007 0.000 1.265 92 Y CA -0.321 57.772 58.100 -0.011 0.000 1.532 92 Y CB 0.669 39.126 38.460 -0.005 0.000 1.293 92 Y HN 0.486 nan 8.280 nan 0.000 0.609 93 P HA 0.021 nan 4.420 nan 0.000 0.249 93 P C -0.775 176.346 177.300 -0.299 0.000 1.229 93 P CA 0.506 63.038 63.100 -0.947 0.000 0.788 93 P CB 0.141 31.276 31.700 -0.943 0.000 1.072 94 N N 0.390 118.997 118.700 -0.155 0.000 3.178 94 N HA 0.080 4.821 4.740 0.002 0.000 0.300 94 N C -0.312 175.186 175.510 -0.021 0.000 1.242 94 N CA -0.031 52.979 53.050 -0.067 0.000 1.192 94 N CB -0.890 37.564 38.487 -0.055 0.000 1.463 94 N HN 0.138 nan 8.380 nan 0.000 0.539 95 c N 1.332 119.947 118.600 0.024 0.000 2.648 95 c HA 0.476 5.047 4.570 0.002 0.000 0.415 95 c C 1.158 175.243 174.090 -0.007 0.000 1.366 95 c CA -0.960 55.381 56.329 0.021 0.000 1.756 95 c CB -1.579 41.051 42.510 0.199 0.000 2.549 95 c HN 0.577 nan 8.230 nan 0.000 0.597 96 A N 3.787 126.489 122.820 -0.197 0.000 2.337 96 A HA 0.858 5.179 4.320 0.002 0.000 0.329 96 A C -1.188 176.184 177.584 -0.354 0.000 1.146 96 A CA -0.346 51.617 52.037 -0.123 0.000 0.800 96 A CB 0.652 19.606 19.000 -0.076 0.000 1.220 96 A HN 0.808 nan 8.150 nan 0.000 0.472 97 Y N 0.199 120.516 120.300 0.030 0.000 2.553 97 Y HA 0.543 5.094 4.550 0.003 0.000 0.347 97 Y C 0.142 176.069 175.900 0.046 0.000 1.019 97 Y CA -0.746 57.379 58.100 0.041 0.000 1.032 97 Y CB 2.216 40.707 38.460 0.052 0.000 1.284 97 Y HN 0.702 nan 8.280 nan 0.000 0.466 98 K N 0.952 121.480 120.400 0.213 0.000 2.183 98 K HA 0.526 4.848 4.320 0.002 0.000 0.274 98 K C -1.105 175.598 176.600 0.172 0.000 1.009 98 K CA -0.333 56.041 56.287 0.145 0.000 0.888 98 K CB 0.904 33.462 32.500 0.097 0.000 1.078 98 K HN 0.715 nan 8.250 nan 0.000 0.459 99 T N 3.107 117.749 114.554 0.147 0.000 2.749 99 T HA 0.280 4.631 4.350 0.002 0.000 0.287 99 T C -0.988 173.773 174.700 0.101 0.000 0.970 99 T CA -0.385 61.808 62.100 0.156 0.000 0.980 99 T CB 1.290 70.264 68.868 0.178 0.000 0.924 99 T HN 0.556 nan 8.240 nan 0.000 0.456 100 T N 3.541 118.151 114.554 0.095 0.000 2.890 100 T HA 0.361 4.712 4.350 0.002 0.000 0.295 100 T C -0.417 174.312 174.700 0.049 0.000 0.993 100 T CA -0.765 61.371 62.100 0.060 0.000 0.979 100 T CB 1.770 70.674 68.868 0.059 0.000 0.967 100 T HN 0.473 nan 8.240 nan 0.000 0.441 101 Q N 2.251 122.065 119.800 0.023 0.000 2.306 101 Q HA 0.749 5.090 4.340 0.002 0.000 0.241 101 Q C -0.782 175.233 176.000 0.026 0.000 0.948 101 Q CA -0.215 55.599 55.803 0.018 0.000 0.886 101 Q CB 0.882 29.608 28.738 -0.021 0.000 1.227 101 Q HN 0.927 nan 8.270 nan 0.000 0.457 102 A N 3.275 126.116 122.820 0.036 0.000 2.599 102 A HA 0.636 4.957 4.320 0.002 0.000 0.290 102 A C -1.634 175.966 177.584 0.028 0.000 1.101 102 A CA -0.903 51.151 52.037 0.029 0.000 0.674 102 A CB 1.450 20.471 19.000 0.035 0.000 1.277 102 A HN 0.780 nan 8.150 nan 0.000 0.419 103 N N 1.200 119.905 118.700 0.008 0.000 2.617 103 N HA 0.415 5.157 4.740 0.002 0.000 0.263 103 N C -1.308 174.172 175.510 -0.051 0.000 1.074 103 N CA -0.185 52.857 53.050 -0.013 0.000 0.841 103 N CB 1.514 39.989 38.487 -0.019 0.000 1.221 103 N HN 0.605 nan 8.380 nan 0.000 0.529 104 K N 0.255 120.622 120.400 -0.055 0.000 2.469 104 K HA 0.431 4.752 4.320 0.002 0.000 0.268 104 K C -0.788 175.732 176.600 -0.134 0.000 1.027 104 K CA -0.803 55.425 56.287 -0.099 0.000 0.893 104 K CB 1.927 34.434 32.500 0.012 0.000 1.460 104 K HN 0.320 nan 8.250 nan 0.000 0.449 105 H N 1.393 120.482 119.070 0.032 0.000 2.582 105 H HA 0.237 4.794 4.556 0.002 0.000 0.345 105 H C 0.025 175.346 175.328 -0.013 0.000 1.104 105 H CA -0.084 55.969 56.048 0.009 0.000 1.390 105 H CB 0.630 30.387 29.762 -0.007 0.000 1.461 105 H HN 0.484 nan 8.280 nan 0.000 0.551 106 I N 0.187 120.799 120.570 0.070 0.000 2.607 106 I HA 0.518 4.689 4.170 0.002 0.000 0.305 106 I C -0.474 175.523 176.117 -0.199 0.000 0.995 106 I CA -0.910 60.344 61.300 -0.076 0.000 1.148 106 I CB 1.575 39.573 38.000 -0.004 0.000 1.323 106 I HN 0.324 nan 8.210 nan 0.000 0.461 107 I N 5.704 126.020 120.570 -0.423 0.000 2.439 107 I HA 0.449 4.620 4.170 0.002 0.000 0.285 107 I C -0.456 175.361 176.117 -0.500 0.000 1.021 107 I CA -0.873 60.215 61.300 -0.353 0.000 1.091 107 I CB 1.904 39.740 38.000 -0.273 0.000 1.242 107 I HN 0.558 nan 8.210 nan 0.000 0.439 108 V N 2.750 122.482 119.914 -0.304 0.000 2.864 108 V HA 0.931 5.053 4.120 0.002 0.000 0.314 108 V C -0.061 175.967 176.094 -0.111 0.000 1.073 108 V CA -0.730 61.409 62.300 -0.267 0.000 0.956 108 V CB 1.760 33.440 31.823 -0.238 0.000 1.023 108 V HN 0.722 nan 8.190 nan 0.000 0.435 109 A N 1.785 124.575 122.820 -0.051 0.000 2.301 109 A HA 0.769 5.090 4.320 0.002 0.000 0.312 109 A C -0.140 177.385 177.584 -0.098 0.000 1.182 109 A CA -0.333 51.716 52.037 0.020 0.000 0.826 109 A CB 0.479 19.566 19.000 0.144 0.000 1.134 109 A HN 1.161 nan 8.150 nan 0.000 0.501 110 c N 1.461 119.973 118.600 -0.146 0.000 2.507 110 c HA 0.841 5.412 4.570 0.002 0.000 0.319 110 c C 0.122 173.883 174.090 -0.549 0.000 1.208 110 c CA -0.476 55.529 56.329 -0.540 0.000 1.619 110 c CB 0.884 42.757 42.510 -1.062 0.000 2.230 110 c HN 0.976 nan 8.230 nan 0.000 0.492 111 E N 0.116 120.049 120.200 -0.445 0.000 2.430 111 E HA 0.609 4.960 4.350 0.002 0.000 0.279 111 E C -0.164 176.463 176.600 0.046 0.000 1.003 111 E CA -0.246 56.121 56.400 -0.056 0.000 0.801 111 E CB 2.245 31.949 29.700 0.007 0.000 1.313 111 E HN 1.261 nan 8.360 nan 0.000 0.459 112 G N 1.465 110.372 108.800 0.179 0.000 2.760 112 G HA2 -0.210 3.752 3.960 0.002 0.000 0.246 112 G HA3 -0.210 3.752 3.960 0.002 0.000 0.246 112 G C -0.837 174.163 174.900 0.167 0.000 1.359 112 G CA -0.158 45.023 45.100 0.135 0.000 0.861 112 G HN 0.560 nan 8.290 nan 0.000 0.541 113 N N 1.036 119.789 118.700 0.089 0.000 2.549 113 N HA 0.607 5.348 4.740 0.002 0.000 0.281 113 N C -1.374 174.162 175.510 0.044 0.000 1.084 113 N CA -0.840 52.249 53.050 0.065 0.000 0.862 113 N CB 1.226 39.735 38.487 0.036 0.000 1.333 113 N HN 0.747 nan 8.380 nan 0.000 0.523 114 P HA 0.063 nan 4.420 nan 0.000 0.269 114 P C -0.994 176.365 177.300 0.098 0.000 1.215 114 P CA -0.095 63.039 63.100 0.056 0.000 0.780 114 P CB 0.486 32.204 31.700 0.030 0.000 0.898 115 Y N 2.546 122.810 120.300 -0.060 0.000 2.624 115 Y HA 0.311 4.862 4.550 0.002 0.000 0.354 115 Y C 0.293 176.124 175.900 -0.114 0.000 1.051 115 Y CA -0.347 57.703 58.100 -0.084 0.000 1.377 115 Y CB -0.278 38.119 38.460 -0.106 0.000 1.168 115 Y HN 0.242 nan 8.280 nan 0.000 0.525 116 V N 3.962 123.727 119.914 -0.248 0.000 3.141 116 V HA 0.748 4.869 4.120 0.002 0.000 0.312 116 V C -2.934 172.904 176.094 -0.426 0.000 1.157 116 V CA -3.402 58.725 62.300 -0.288 0.000 1.041 116 V CB 1.987 33.715 31.823 -0.158 0.000 1.071 116 V HN 0.441 nan 8.190 nan 0.000 0.441 117 P HA 0.322 nan 4.420 nan 0.000 0.271 117 P C 0.384 177.283 177.300 -0.669 0.000 1.216 117 P CA 0.238 62.863 63.100 -0.792 0.000 0.771 117 P CB 1.035 31.895 31.700 -1.399 0.000 0.864 118 V N -0.355 119.357 119.914 -0.337 0.000 3.451 118 V HA 0.396 4.517 4.120 0.002 0.000 0.288 118 V C -0.092 176.191 176.094 0.315 0.000 1.502 118 V CA 0.214 62.527 62.300 0.021 0.000 1.026 118 V CB -0.751 31.082 31.823 0.015 0.000 0.840 118 V HN 0.593 nan 8.190 nan 0.000 0.437 119 H N -0.241 118.939 119.070 0.183 0.000 3.085 119 H HA 0.571 5.128 4.556 0.002 0.000 0.356 119 H C -2.081 173.395 175.328 0.247 0.000 1.178 119 H CA -0.872 55.341 56.048 0.274 0.000 1.214 119 H CB 1.856 31.686 29.762 0.113 0.000 1.881 119 H HN 0.134 nan 8.280 nan 0.000 0.538 120 F N 4.524 124.089 119.950 -0.642 0.000 2.391 120 F HA 0.236 4.764 4.527 0.001 0.000 0.359 120 F C 0.454 175.678 175.800 -0.961 0.000 1.122 120 F CA -0.186 57.396 58.000 -0.697 0.000 1.120 120 F CB 0.999 39.340 39.000 -1.099 0.000 1.142 120 F HN 0.787 nan 8.300 nan 0.000 0.483 121 D N 3.587 123.474 120.400 -0.856 0.000 2.201 121 D HA 0.362 5.003 4.640 0.002 0.000 0.209 121 D C -0.089 176.065 176.300 -0.244 0.000 0.961 121 D CA 1.269 55.027 54.000 -0.404 0.000 0.861 121 D CB 0.462 41.155 40.800 -0.178 0.000 0.997 121 D HN 0.622 nan 8.370 nan 0.000 0.486 122 A N -1.276 121.261 122.820 -0.472 0.000 2.456 122 A HA 0.552 4.873 4.320 0.002 0.000 0.294 122 A C -1.436 176.028 177.584 -0.200 0.000 1.057 122 A CA -0.251 51.691 52.037 -0.158 0.000 0.623 122 A CB 0.495 19.456 19.000 -0.065 0.000 1.338 122 A HN 0.169 nan 8.150 nan 0.000 0.464 123 S N -0.586 115.146 115.700 0.053 0.000 2.526 123 S HA 0.891 5.362 4.470 0.002 0.000 0.293 123 S C -0.213 174.425 174.600 0.063 0.000 1.092 123 S CA 0.025 58.278 58.200 0.088 0.000 0.980 123 S CB 1.091 64.410 63.200 0.199 0.000 1.048 123 S HN 2.299 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.960 119.914 0.077 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.351 62.300 0.084 0.000 1.235 124 V CB 0.000 31.855 31.823 0.054 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556