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 2xm4_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYEKKK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.775 175.800 -0.041 0.000 0.967 2 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 2 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 3 A N 2.327 125.230 122.820 0.138 0.000 1.930 3 A HA 0.125 4.446 4.320 0.001 0.000 0.217 3 A C 0.719 178.338 177.584 0.058 0.000 1.175 3 A CA 1.312 53.389 52.037 0.067 0.000 0.627 3 A CB 0.022 19.050 19.000 0.046 0.000 0.815 3 A HN 0.581 nan 8.150 nan 0.000 0.443 4 K N -2.083 118.356 120.400 0.065 0.000 2.480 4 K HA 0.386 4.706 4.320 0.001 0.000 0.258 4 K C -2.397 174.205 176.600 0.002 0.000 0.990 4 K CA -2.073 54.227 56.287 0.022 0.000 0.857 4 K CB 1.798 34.300 32.500 0.003 0.000 1.384 4 K HN -0.248 nan 8.250 nan 0.000 0.446 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 0.404 177.633 177.300 -0.118 0.000 1.150 5 P CA 1.441 64.488 63.100 -0.087 0.000 0.837 5 P CB 0.306 31.945 31.700 -0.101 0.000 0.786 6 E N -0.237 119.915 120.200 -0.081 0.000 2.160 6 E HA -0.177 4.173 4.350 0.001 0.000 0.195 6 E C 1.739 178.274 176.600 -0.107 0.000 0.991 6 E CA 1.234 57.585 56.400 -0.082 0.000 0.810 6 E CB -0.813 28.859 29.700 -0.047 0.000 0.742 6 E HN 0.357 nan 8.360 nan 0.000 0.466 7 D N -0.067 120.280 120.400 -0.088 0.000 2.144 7 D HA -0.097 4.544 4.640 0.001 0.000 0.200 7 D C 1.845 177.900 176.300 -0.410 0.000 0.978 7 D CA 1.298 55.254 54.000 -0.074 0.000 0.833 7 D CB -0.158 40.714 40.800 0.120 0.000 0.961 7 D HN 0.222 nan 8.370 nan 0.000 0.470 8 A N 0.972 123.365 122.820 -0.712 0.000 1.898 8 A HA -0.109 4.212 4.320 0.001 0.000 0.216 8 A C 2.570 179.777 177.584 -0.628 0.000 1.181 8 A CA 0.988 52.288 52.037 -1.228 0.000 0.620 8 A CB -0.711 17.806 19.000 -0.805 0.000 0.819 8 A HN 0.117 nan 8.150 nan 0.000 0.442 9 V N 0.174 119.866 119.914 -0.370 0.000 2.295 9 V HA -0.299 3.821 4.120 0.001 0.000 0.246 9 V C 2.461 178.436 176.094 -0.198 0.000 1.049 9 V CA 2.449 64.597 62.300 -0.254 0.000 1.024 9 V CB -0.734 31.000 31.823 -0.148 0.000 0.648 9 V HN 0.548 nan 8.190 nan 0.000 0.447 10 K N -0.992 119.314 120.400 -0.156 0.000 2.063 10 K HA -0.228 4.092 4.320 0.001 0.000 0.208 10 K C 2.192 178.742 176.600 -0.083 0.000 1.048 10 K CA 2.087 58.318 56.287 -0.092 0.000 0.928 10 K CB -0.430 32.042 32.500 -0.047 0.000 0.713 10 K HN 0.550 nan 8.250 nan 0.000 0.442 11 Y N 2.498 122.656 120.300 -0.237 0.000 2.097 11 Y HA -0.282 4.268 4.550 0.001 0.000 0.282 11 Y C 2.372 178.157 175.900 -0.192 0.000 1.152 11 Y CA 1.923 59.922 58.100 -0.169 0.000 1.136 11 Y CB -0.129 38.228 38.460 -0.171 0.000 0.975 11 Y HN 0.000 nan 8.280 nan 0.000 0.498 12 R N 0.123 120.584 120.500 -0.065 0.000 2.092 12 R HA -0.175 4.166 4.340 0.001 0.000 0.231 12 R C 1.947 178.148 176.300 -0.166 0.000 1.119 12 R CA 1.847 57.851 56.100 -0.160 0.000 0.970 12 R CB -0.934 29.094 30.300 -0.453 0.000 0.864 12 R HN 0.457 nan 8.270 nan 0.000 0.440 13 Q N 1.029 120.743 119.800 -0.143 0.000 2.124 13 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 13 Q C 2.261 178.203 176.000 -0.097 0.000 0.977 13 Q CA 2.056 57.806 55.803 -0.088 0.000 0.850 13 Q CB 0.023 28.720 28.738 -0.069 0.000 0.901 13 Q HN 0.398 nan 8.270 nan 0.000 0.429 14 S N 0.741 116.354 115.700 -0.144 0.000 2.368 14 S HA -0.153 4.318 4.470 0.001 0.000 0.224 14 S C 2.082 176.577 174.600 -0.176 0.000 1.029 14 S CA 0.986 59.095 58.200 -0.151 0.000 0.988 14 S CB -0.297 62.793 63.200 -0.184 0.000 0.838 14 S HN 0.506 nan 8.310 nan 0.000 0.462 15 A N 1.460 124.111 122.820 -0.281 0.000 1.883 15 A HA -0.041 4.280 4.320 0.001 0.000 0.217 15 A C 2.128 179.647 177.584 -0.109 0.000 1.186 15 A CA 1.278 53.169 52.037 -0.243 0.000 0.624 15 A CB -0.770 18.035 19.000 -0.324 0.000 0.822 15 A HN 0.449 nan 8.150 nan 0.000 0.444 16 L N -0.954 120.216 121.223 -0.088 0.000 2.093 16 L HA -0.134 4.207 4.340 0.001 0.000 0.208 16 L C 2.776 179.659 176.870 0.022 0.000 1.085 16 L CA 1.595 56.426 54.840 -0.014 0.000 0.755 16 L CB -0.796 41.276 42.059 0.021 0.000 0.904 16 L HN 0.331 nan 8.230 nan 0.000 0.435 17 T N 0.114 114.668 114.554 0.001 0.000 2.684 17 T HA -0.202 4.148 4.350 0.001 0.000 0.267 17 T C 1.874 176.605 174.700 0.052 0.000 1.036 17 T CA 1.376 63.488 62.100 0.020 0.000 1.148 17 T CB -0.210 68.655 68.868 -0.004 0.000 0.863 17 T HN 0.057 nan 8.240 nan 0.000 0.436 18 L N 0.372 121.625 121.223 0.050 0.000 2.056 18 L HA 0.095 4.435 4.340 0.001 0.000 0.207 18 L C 2.499 179.498 176.870 0.215 0.000 1.078 18 L CA 1.511 56.428 54.840 0.127 0.000 0.749 18 L CB -0.551 41.564 42.059 0.093 0.000 0.901 18 L HN 0.267 nan 8.230 nan 0.000 0.433 19 M N -1.647 118.047 119.600 0.155 0.000 2.082 19 M HA -0.289 4.192 4.480 0.001 0.000 0.258 19 M C 2.239 178.690 176.300 0.250 0.000 1.069 19 M CA 2.079 57.503 55.300 0.207 0.000 1.102 19 M CB -0.219 32.474 32.600 0.155 0.000 1.336 19 M HN 0.360 nan 8.290 nan 0.000 0.404 20 A N -1.104 121.829 122.820 0.188 0.000 1.883 20 A HA -0.209 4.112 4.320 0.001 0.000 0.217 20 A C 2.165 179.876 177.584 0.213 0.000 1.186 20 A CA 2.325 54.488 52.037 0.210 0.000 0.624 20 A CB -1.126 17.958 19.000 0.139 0.000 0.822 20 A HN 0.556 nan 8.150 nan 0.000 0.444 21 S N -1.358 114.420 115.700 0.130 0.000 2.368 21 S HA -0.206 4.264 4.470 0.001 0.000 0.225 21 S C 1.992 176.575 174.600 -0.028 0.000 1.030 21 S CA 1.424 59.639 58.200 0.025 0.000 0.999 21 S CB -0.613 62.552 63.200 -0.058 0.000 0.844 21 S HN 0.714 nan 8.310 nan 0.000 0.459 22 H N -1.032 118.131 119.070 0.155 0.000 2.462 22 H HA -0.006 4.550 4.556 0.001 0.000 0.292 22 H C 1.862 177.334 175.328 0.240 0.000 1.049 22 H CA 1.337 57.483 56.048 0.165 0.000 1.334 22 H CB -0.343 29.506 29.762 0.146 0.000 1.404 22 H HN 0.546 nan 8.280 nan 0.000 0.544 23 F N 1.075 121.159 119.950 0.224 0.000 2.074 23 F HA 0.018 4.545 4.527 0.001 0.000 0.293 23 F C 2.608 178.586 175.800 0.295 0.000 1.116 23 F CA 1.467 59.605 58.000 0.231 0.000 1.212 23 F CB -0.633 38.447 39.000 0.133 0.000 0.998 23 F HN 0.027 nan 8.300 nan 0.000 0.471 24 G N 0.716 109.628 108.800 0.187 0.000 2.448 24 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 24 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 24 G C 1.631 176.550 174.900 0.032 0.000 1.127 24 G CA 0.731 45.888 45.100 0.094 0.000 0.766 24 G HN 0.516 nan 8.290 nan 0.000 0.552 25 R N -0.303 120.209 120.500 0.019 0.000 2.285 25 R HA 0.175 4.516 4.340 0.001 0.000 0.213 25 R C 1.937 178.210 176.300 -0.044 0.000 1.068 25 R CA 0.974 57.061 56.100 -0.021 0.000 1.004 25 R CB -0.366 29.906 30.300 -0.047 0.000 0.873 25 R HN 0.348 nan 8.270 nan 0.000 0.467 26 M N 0.795 120.357 119.600 -0.063 0.000 2.556 26 M HA 0.070 4.551 4.480 0.001 0.000 0.245 26 M C 1.136 177.197 176.300 -0.398 0.000 1.128 26 M CA 0.706 55.898 55.300 -0.181 0.000 1.069 26 M CB 0.313 32.820 32.600 -0.154 0.000 1.469 26 M HN 0.121 nan 8.290 nan 0.000 0.494 27 T N 1.530 115.902 114.554 -0.303 0.000 2.665 27 T HA -0.108 4.243 4.350 0.001 0.000 0.268 27 T C -0.808 173.743 174.700 -0.248 0.000 1.035 27 T CA 1.436 63.346 62.100 -0.317 0.000 1.151 27 T CB -1.340 67.495 68.868 -0.055 0.000 0.862 27 T HN 0.253 nan 8.240 nan 0.000 0.438 28 P HA 0.023 nan 4.420 nan 0.000 0.218 28 P C 1.610 178.834 177.300 -0.126 0.000 1.149 28 P CA 0.476 63.510 63.100 -0.109 0.000 0.817 28 P CB -0.189 31.472 31.700 -0.066 0.000 0.785 29 V N -0.457 119.365 119.914 -0.153 0.000 2.307 29 V HA -0.187 3.934 4.120 0.001 0.000 0.245 29 V C 2.469 178.437 176.094 -0.210 0.000 1.045 29 V CA 1.658 63.880 62.300 -0.130 0.000 1.024 29 V CB -1.290 30.488 31.823 -0.075 0.000 0.651 29 V HN -0.044 nan 8.190 nan 0.000 0.449 30 V N -0.091 119.608 119.914 -0.358 0.000 2.392 30 V HA -0.291 3.830 4.120 0.001 0.000 0.249 30 V C 2.302 178.252 176.094 -0.241 0.000 1.059 30 V CA 2.060 64.124 62.300 -0.394 0.000 1.051 30 V CB -0.689 30.713 31.823 -0.702 0.000 0.658 30 V HN 0.550 nan 8.190 nan 0.000 0.455 31 K N -0.555 119.727 120.400 -0.196 0.000 2.459 31 K HA 0.185 4.505 4.320 0.001 0.000 0.193 31 K C 1.525 178.074 176.600 -0.085 0.000 1.030 31 K CA 0.672 56.890 56.287 -0.114 0.000 1.026 31 K CB 0.131 32.579 32.500 -0.087 0.000 0.809 31 K HN 0.581 nan 8.250 nan 0.000 0.504 32 G N 1.600 110.346 108.800 -0.090 0.000 2.179 32 G HA2 -0.345 3.615 3.960 0.001 0.000 0.260 32 G HA3 -0.345 3.615 3.960 0.001 0.000 0.260 32 G C 0.695 175.573 174.900 -0.037 0.000 0.977 32 G CA 0.532 45.599 45.100 -0.055 0.000 0.641 32 G HN 0.410 nan 8.290 nan 0.000 0.533 33 Q N -0.225 119.548 119.800 -0.044 0.000 2.297 33 Q HA 0.472 4.813 4.340 0.001 0.000 0.204 33 Q C 1.393 177.378 176.000 -0.025 0.000 0.962 33 Q CA 1.109 56.894 55.803 -0.032 0.000 0.879 33 Q CB 0.217 28.934 28.738 -0.034 0.000 0.947 33 Q HN 0.949 nan 8.270 nan 0.000 0.462 34 A N 1.362 124.166 122.820 -0.027 0.000 2.413 34 A HA 0.604 4.925 4.320 0.001 0.000 0.307 34 A C -2.551 175.036 177.584 0.004 0.000 1.087 34 A CA -1.774 50.254 52.037 -0.014 0.000 0.750 34 A CB 0.831 19.818 19.000 -0.021 0.000 1.296 34 A HN -0.118 nan 8.150 nan 0.000 0.423 35 P HA 0.149 nan 4.420 nan 0.000 0.272 35 P C -1.342 176.011 177.300 0.088 0.000 1.230 35 P CA 0.091 63.215 63.100 0.039 0.000 0.788 35 P CB 0.324 32.032 31.700 0.014 0.000 0.949 36 Y N 1.802 122.080 120.300 -0.036 0.000 2.385 36 Y HA 0.282 4.832 4.550 0.001 0.000 0.341 36 Y C -0.401 175.485 175.900 -0.024 0.000 0.965 36 Y CA -1.000 57.078 58.100 -0.036 0.000 1.180 36 Y CB 0.179 38.616 38.460 -0.038 0.000 1.139 36 Y HN 0.250 nan 8.280 nan 0.000 0.502 37 D N 5.185 125.378 120.400 -0.345 0.000 2.441 37 D HA 0.327 4.967 4.640 0.001 0.000 0.231 37 D C 0.553 176.509 176.300 -0.574 0.000 1.073 37 D CA 0.157 53.920 54.000 -0.395 0.000 0.850 37 D CB 1.878 42.580 40.800 -0.165 0.000 1.062 37 D HN 0.782 nan 8.370 nan 0.000 0.524 38 A N 3.946 126.312 122.820 -0.756 0.000 1.908 38 A HA -0.105 4.216 4.320 0.001 0.000 0.218 38 A C 2.086 179.559 177.584 -0.185 0.000 1.181 38 A CA 1.931 53.638 52.037 -0.550 0.000 0.627 38 A CB -0.449 18.352 19.000 -0.331 0.000 0.818 38 A HN 0.643 nan 8.150 nan 0.000 0.445 39 A N -0.815 121.918 122.820 -0.146 0.000 1.902 39 A HA -0.223 4.097 4.320 0.001 0.000 0.217 39 A C 2.224 179.786 177.584 -0.036 0.000 1.181 39 A CA 1.829 53.827 52.037 -0.065 0.000 0.623 39 A CB -0.618 18.348 19.000 -0.057 0.000 0.818 39 A HN 0.688 nan 8.150 nan 0.000 0.443 40 Q N -0.527 119.242 119.800 -0.051 0.000 2.061 40 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 40 Q C 1.907 177.924 176.000 0.029 0.000 0.984 40 Q CA 1.812 57.608 55.803 -0.011 0.000 0.846 40 Q CB -0.196 28.530 28.738 -0.020 0.000 0.902 40 Q HN 0.551 nan 8.270 nan 0.000 0.421 41 I N 1.234 121.828 120.570 0.040 0.000 2.252 41 I HA -0.241 3.929 4.170 0.001 0.000 0.245 41 I C 2.430 178.608 176.117 0.102 0.000 1.102 41 I CA 1.422 62.788 61.300 0.111 0.000 1.385 41 I CB -1.114 37.024 38.000 0.231 0.000 1.064 41 I HN 0.337 nan 8.210 nan 0.000 0.414 42 K N 1.357 121.802 120.400 0.074 0.000 2.032 42 K HA -0.200 4.120 4.320 0.001 0.000 0.209 42 K C 2.194 178.827 176.600 0.056 0.000 1.048 42 K CA 1.884 58.209 56.287 0.064 0.000 0.927 42 K CB -0.028 32.496 32.500 0.040 0.000 0.712 42 K HN 0.236 nan 8.250 nan 0.000 0.441 43 A N 1.119 123.967 122.820 0.045 0.000 1.902 43 A HA -0.212 4.108 4.320 0.001 0.000 0.217 43 A C 1.892 179.513 177.584 0.061 0.000 1.181 43 A CA 1.981 54.044 52.037 0.043 0.000 0.623 43 A CB -0.846 18.174 19.000 0.034 0.000 0.818 43 A HN 0.560 nan 8.150 nan 0.000 0.443 44 N N -0.133 118.622 118.700 0.091 0.000 2.142 44 N HA -0.121 4.620 4.740 0.001 0.000 0.186 44 N C 1.384 176.975 175.510 0.134 0.000 1.023 44 N CA 1.742 54.878 53.050 0.143 0.000 0.852 44 N CB -0.257 38.334 38.487 0.173 0.000 0.998 44 N HN 0.142 nan 8.380 nan 0.000 0.424 45 V N 0.648 120.636 119.914 0.122 0.000 2.515 45 V HA -0.141 3.980 4.120 0.001 0.000 0.250 45 V C 1.971 178.110 176.094 0.074 0.000 1.058 45 V CA 1.526 63.898 62.300 0.120 0.000 1.064 45 V CB -0.591 31.306 31.823 0.123 0.000 0.675 45 V HN 0.366 nan 8.190 nan 0.000 0.461 46 E N -0.019 120.211 120.200 0.051 0.000 2.085 46 E HA -0.189 4.162 4.350 0.001 0.000 0.194 46 E C 2.255 178.856 176.600 0.001 0.000 0.994 46 E CA 1.597 58.013 56.400 0.025 0.000 0.801 46 E CB -0.228 29.485 29.700 0.020 0.000 0.743 46 E HN 0.447 nan 8.360 nan 0.000 0.453 47 V N 1.187 121.085 119.914 -0.027 0.000 2.295 47 V HA -0.248 3.873 4.120 0.001 0.000 0.246 47 V C 2.282 178.310 176.094 -0.110 0.000 1.049 47 V CA 1.484 63.708 62.300 -0.125 0.000 1.024 47 V CB -0.422 31.230 31.823 -0.285 0.000 0.648 47 V HN 0.253 nan 8.190 nan 0.000 0.447 48 L N 0.506 121.717 121.223 -0.021 0.000 2.079 48 L HA -0.200 4.141 4.340 0.001 0.000 0.210 48 L C 2.433 179.346 176.870 0.072 0.000 1.081 48 L CA 2.228 57.116 54.840 0.079 0.000 0.752 48 L CB -0.812 41.364 42.059 0.196 0.000 0.896 48 L HN 0.308 nan 8.230 nan 0.000 0.433 49 K N -1.483 118.944 120.400 0.045 0.000 2.057 49 K HA -0.166 4.155 4.320 0.001 0.000 0.207 49 K C 1.866 178.489 176.600 0.040 0.000 1.049 49 K CA 1.867 58.172 56.287 0.031 0.000 0.931 49 K CB -0.211 32.299 32.500 0.017 0.000 0.714 49 K HN 0.395 nan 8.250 nan 0.000 0.440 50 T N 2.144 116.712 114.554 0.023 0.000 2.684 50 T HA -0.141 4.210 4.350 0.001 0.000 0.267 50 T C 1.836 176.560 174.700 0.040 0.000 1.036 50 T CA 1.560 63.675 62.100 0.026 0.000 1.148 50 T CB -0.181 68.687 68.868 0.001 0.000 0.863 50 T HN 0.175 nan 8.240 nan 0.000 0.436 51 L N 0.789 122.028 121.223 0.026 0.000 2.083 51 L HA -0.065 4.276 4.340 0.001 0.000 0.209 51 L C 2.687 179.610 176.870 0.089 0.000 1.083 51 L CA 0.949 55.809 54.840 0.033 0.000 0.752 51 L CB -0.505 41.567 42.059 0.022 0.000 0.899 51 L HN 0.203 nan 8.230 nan 0.000 0.433 52 S N -0.340 115.460 115.700 0.166 0.000 2.555 52 S HA 0.010 4.480 4.470 0.001 0.000 0.230 52 S C 1.891 176.741 174.600 0.416 0.000 0.978 52 S CA 0.798 59.206 58.200 0.347 0.000 0.934 52 S CB -0.006 63.388 63.200 0.323 0.000 0.766 52 S HN 0.464 nan 8.310 nan 0.000 0.533 53 A N 0.604 123.569 122.820 0.241 0.000 2.178 53 A HA 0.310 4.631 4.320 0.001 0.000 0.211 53 A C 1.780 179.439 177.584 0.126 0.000 1.157 53 A CA 0.270 52.467 52.037 0.266 0.000 0.780 53 A CB -0.228 18.876 19.000 0.173 0.000 0.828 53 A HN 0.453 nan 8.150 nan 0.000 0.476 54 L N -0.700 120.523 121.223 0.000 0.000 2.162 54 L HA -0.000 4.340 4.340 0.001 0.000 0.205 54 L C -0.685 176.114 176.870 -0.119 0.000 1.086 54 L CA 0.650 55.499 54.840 0.015 0.000 0.778 54 L CB -1.290 40.820 42.059 0.086 0.000 0.928 54 L HN 0.163 nan 8.230 nan 0.000 0.446 55 P HA -0.156 nan 4.420 nan 0.000 0.218 55 P C 0.991 178.125 177.300 -0.276 0.000 1.149 55 P CA 1.391 64.156 63.100 -0.558 0.000 0.817 55 P CB -0.067 30.969 31.700 -1.106 0.000 0.785 56 W N 0.129 121.668 121.300 0.398 0.000 2.402 56 W HA 0.041 4.702 4.660 0.002 0.000 0.286 56 W C 2.367 179.127 176.519 0.403 0.000 1.221 56 W CA 0.475 58.077 57.345 0.428 0.000 1.257 56 W CB -1.318 28.268 29.460 0.210 0.000 1.120 56 W HN -0.145 nan 8.180 nan 0.000 0.551 57 A N 0.726 123.745 122.820 0.331 0.000 2.172 57 A HA 0.196 4.516 4.320 0.001 0.000 0.216 57 A C 1.904 179.631 177.584 0.239 0.000 1.154 57 A CA 1.408 53.594 52.037 0.249 0.000 0.701 57 A CB -0.768 18.318 19.000 0.143 0.000 0.789 57 A HN 0.190 nan 8.150 nan 0.000 0.465 58 A N -1.689 121.240 122.820 0.181 0.000 2.379 58 A HA 0.514 4.835 4.320 0.001 0.000 0.236 58 A C 0.318 177.809 177.584 -0.154 0.000 1.272 58 A CA -0.198 51.824 52.037 -0.025 0.000 0.886 58 A CB -0.439 18.435 19.000 -0.210 0.000 0.962 58 A HN 0.363 nan 8.150 nan 0.000 0.504 59 F N 0.327 120.384 119.950 0.178 0.000 2.963 59 F HA 0.360 4.888 4.527 0.002 0.000 0.321 59 F C 1.413 177.439 175.800 0.377 0.000 1.234 59 F CA -0.653 57.490 58.000 0.239 0.000 1.296 59 F CB 0.387 39.370 39.000 -0.029 0.000 0.981 59 F HN 0.210 nan 8.300 nan 0.000 0.507 60 G N 1.613 110.668 108.800 0.426 0.000 2.594 60 G HA2 0.270 4.231 3.960 0.001 0.000 0.243 60 G HA3 0.270 4.231 3.960 0.001 0.000 0.243 60 G C -2.430 172.703 174.900 0.388 0.000 1.229 60 G CA -1.181 44.137 45.100 0.363 0.000 0.843 60 G HN -0.048 nan 8.290 nan 0.000 0.578 61 P HA 0.061 nan 4.420 nan 0.000 0.265 61 P C 0.967 178.172 177.300 -0.158 0.000 1.187 61 P CA 1.415 64.559 63.100 0.072 0.000 0.766 61 P CB 0.766 32.523 31.700 0.094 0.000 0.820 62 G N 2.189 110.713 108.800 -0.460 0.000 2.179 62 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 62 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 62 G C 0.519 175.181 174.900 -0.397 0.000 0.977 62 G CA 0.496 45.366 45.100 -0.384 0.000 0.641 62 G HN 0.794 nan 8.290 nan 0.000 0.533 63 T N -0.959 113.322 114.554 -0.456 0.000 3.287 63 T HA 0.528 4.878 4.350 0.001 0.000 0.253 63 T C 0.450 174.943 174.700 -0.345 0.000 0.975 63 T CA 0.320 62.267 62.100 -0.255 0.000 0.912 63 T CB 0.407 69.257 68.868 -0.030 0.000 1.071 63 T HN 0.349 nan 8.240 nan 0.000 0.578 64 E N 1.209 120.984 120.200 -0.709 0.000 2.481 64 E HA 0.499 4.850 4.350 0.001 0.000 0.263 64 E C 0.877 177.387 176.600 -0.151 0.000 0.992 64 E CA 1.301 57.430 56.400 -0.452 0.000 0.938 64 E CB 0.103 29.566 29.700 -0.396 0.000 0.933 64 E HN 0.757 nan 8.360 nan 0.000 0.453 65 G N 0.201 108.999 108.800 -0.002 0.000 2.359 65 G HA2 0.472 4.433 3.960 0.001 0.000 0.293 65 G HA3 0.472 4.433 3.960 0.001 0.000 0.293 65 G C 0.210 175.145 174.900 0.059 0.000 1.300 65 G CA -0.058 45.046 45.100 0.007 0.000 0.888 65 G HN 0.992 nan 8.290 nan 0.000 0.541 66 G N -0.191 108.623 108.800 0.024 0.000 2.566 66 G HA2 -0.141 3.819 3.960 0.001 0.000 0.280 66 G HA3 -0.141 3.819 3.960 0.001 0.000 0.280 66 G C 0.282 175.222 174.900 0.067 0.000 1.225 66 G CA 1.054 46.174 45.100 0.033 0.000 0.966 66 G HN 1.308 nan 8.290 nan 0.000 0.560 67 D N 1.639 122.091 120.400 0.087 0.000 2.463 67 D HA 0.518 5.159 4.640 0.001 0.000 0.224 67 D C 1.041 177.437 176.300 0.160 0.000 1.174 67 D CA 0.718 54.777 54.000 0.098 0.000 0.829 67 D CB 0.146 40.983 40.800 0.063 0.000 0.993 67 D HN 0.836 nan 8.370 nan 0.000 0.497 68 A N 0.929 123.887 122.820 0.229 0.000 2.409 68 A HA 0.315 4.636 4.320 0.001 0.000 0.267 68 A C 0.652 178.404 177.584 0.280 0.000 1.127 68 A CA -0.297 51.925 52.037 0.309 0.000 0.795 68 A CB 0.381 19.678 19.000 0.495 0.000 1.061 68 A HN 0.045 nan 8.150 nan 0.000 0.502 69 R N 3.458 124.088 120.500 0.217 0.000 2.594 69 R HA 0.200 4.540 4.340 0.001 0.000 0.272 69 R C -1.474 174.995 176.300 0.283 0.000 1.074 69 R CA -1.418 54.809 56.100 0.211 0.000 1.105 69 R CB 0.561 30.965 30.300 0.173 0.000 1.008 69 R HN 0.552 nan 8.270 nan 0.000 0.472 70 P HA -0.133 nan 4.420 nan 0.000 0.222 70 P C 0.119 177.610 177.300 0.319 0.000 1.147 70 P CA 1.205 64.532 63.100 0.378 0.000 0.790 70 P CB 0.309 32.134 31.700 0.208 0.000 0.780 71 E N -0.179 120.150 120.200 0.216 0.000 2.265 71 E HA -0.111 4.239 4.350 0.001 0.000 0.196 71 E C 2.004 178.659 176.600 0.092 0.000 0.996 71 E CA 0.569 57.093 56.400 0.205 0.000 0.832 71 E CB -0.964 28.877 29.700 0.235 0.000 0.756 71 E HN 0.306 nan 8.360 nan 0.000 0.491 72 I N -0.389 120.032 120.570 -0.248 0.000 2.248 72 I HA -0.279 3.892 4.170 0.001 0.000 0.248 72 I C 1.661 177.249 176.117 -0.881 0.000 1.107 72 I CA 1.118 61.751 61.300 -1.112 0.000 1.373 72 I CB -0.210 36.609 38.000 -1.968 0.000 1.055 72 I HN 0.309 nan 8.210 nan 0.000 0.418 73 W N 0.062 121.256 121.300 -0.176 0.000 2.872 73 W HA 0.072 4.732 4.660 0.001 0.000 0.266 73 W C 2.783 179.283 176.519 -0.031 0.000 1.276 73 W CA 0.932 58.222 57.345 -0.093 0.000 1.471 73 W CB -0.613 28.813 29.460 -0.056 0.000 1.071 73 W HN 0.227 nan 8.180 nan 0.000 0.619 74 S N -0.726 115.086 115.700 0.186 0.000 2.461 74 S HA -0.053 4.418 4.470 0.001 0.000 0.228 74 S C 0.303 174.957 174.600 0.091 0.000 1.005 74 S CA 0.750 59.029 58.200 0.132 0.000 0.942 74 S CB -0.193 63.081 63.200 0.124 0.000 0.776 74 S HN -0.077 nan 8.310 nan 0.000 0.514 75 D N 1.175 121.618 120.400 0.072 0.000 2.749 75 D HA 0.593 5.234 4.640 0.001 0.000 0.338 75 D C 0.890 177.206 176.300 0.027 0.000 1.236 75 D CA -0.033 54.010 54.000 0.071 0.000 0.845 75 D CB 0.869 41.749 40.800 0.134 0.000 1.080 75 D HN 0.310 nan 8.370 nan 0.000 0.497 76 A N 0.707 123.536 122.820 0.016 0.000 1.902 76 A HA -0.043 4.277 4.320 0.001 0.000 0.217 76 A C 2.198 179.790 177.584 0.013 0.000 1.181 76 A CA 1.764 53.798 52.037 -0.005 0.000 0.623 76 A CB -0.153 18.863 19.000 0.027 0.000 0.818 76 A HN 0.394 nan 8.150 nan 0.000 0.443 77 A N -0.552 122.279 122.820 0.017 0.000 1.902 77 A HA -0.080 4.240 4.320 0.001 0.000 0.217 77 A C 2.444 180.022 177.584 -0.009 0.000 1.181 77 A CA 2.110 54.148 52.037 0.003 0.000 0.623 77 A CB -0.843 18.162 19.000 0.007 0.000 0.818 77 A HN 0.448 nan 8.150 nan 0.000 0.443 78 S N -1.277 114.438 115.700 0.025 0.000 2.368 78 S HA -0.107 4.363 4.470 0.001 0.000 0.225 78 S C 1.657 176.264 174.600 0.013 0.000 1.030 78 S CA 1.372 59.600 58.200 0.048 0.000 0.999 78 S CB -0.486 62.793 63.200 0.131 0.000 0.844 78 S HN 0.610 nan 8.310 nan 0.000 0.459 79 F N 2.507 122.314 119.950 -0.238 0.000 2.134 79 F HA -0.075 4.452 4.527 0.001 0.000 0.299 79 F C 2.230 177.788 175.800 -0.403 0.000 1.097 79 F CA 1.602 59.279 58.000 -0.539 0.000 1.264 79 F CB -0.272 38.231 39.000 -0.829 0.000 1.001 79 F HN 0.035 nan 8.300 nan 0.000 0.479 80 K N -0.117 120.146 120.400 -0.229 0.000 2.057 80 K HA -0.290 4.030 4.320 0.001 0.000 0.207 80 K C 2.232 178.649 176.600 -0.305 0.000 1.049 80 K CA 1.685 57.813 56.287 -0.265 0.000 0.931 80 K CB -0.295 32.147 32.500 -0.097 0.000 0.714 80 K HN 0.298 nan 8.250 nan 0.000 0.440 81 Q N 1.266 120.936 119.800 -0.218 0.000 2.096 81 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 81 Q C 1.594 177.437 176.000 -0.262 0.000 0.982 81 Q CA 1.931 57.621 55.803 -0.187 0.000 0.850 81 Q CB 0.077 28.748 28.738 -0.112 0.000 0.901 81 Q HN 0.229 nan 8.270 nan 0.000 0.422 82 K N -0.300 119.893 120.400 -0.345 0.000 2.057 82 K HA -0.201 4.119 4.320 0.001 0.000 0.206 82 K C 2.158 178.426 176.600 -0.553 0.000 1.050 82 K CA 1.553 57.606 56.287 -0.389 0.000 0.935 82 K CB -0.080 32.208 32.500 -0.354 0.000 0.715 82 K HN 0.477 nan 8.250 nan 0.000 0.439 83 Q N 0.742 120.014 119.800 -0.880 0.000 2.119 83 Q HA -0.122 4.219 4.340 0.001 0.000 0.201 83 Q C 1.936 177.600 176.000 -0.561 0.000 0.972 83 Q CA 1.173 56.336 55.803 -1.066 0.000 0.847 83 Q CB -0.199 27.421 28.738 -1.863 0.000 0.903 83 Q HN 0.130 nan 8.270 nan 0.000 0.433 84 Q N 0.461 120.017 119.800 -0.408 0.000 2.119 84 Q HA -0.005 4.336 4.340 0.001 0.000 0.201 84 Q C 2.225 178.110 176.000 -0.191 0.000 0.972 84 Q CA 1.629 57.288 55.803 -0.240 0.000 0.847 84 Q CB -0.398 28.233 28.738 -0.180 0.000 0.903 84 Q HN 0.579 nan 8.270 nan 0.000 0.433 85 A N 0.627 123.334 122.820 -0.188 0.000 1.902 85 A HA -0.178 4.142 4.320 0.001 0.000 0.217 85 A C 1.924 179.432 177.584 -0.126 0.000 1.181 85 A CA 1.260 53.213 52.037 -0.140 0.000 0.623 85 A CB -0.846 18.078 19.000 -0.126 0.000 0.818 85 A HN 0.379 nan 8.150 nan 0.000 0.443 86 F N 1.057 120.844 119.950 -0.272 0.000 2.095 86 F HA -0.240 4.287 4.527 0.001 0.000 0.298 86 F C 2.368 178.072 175.800 -0.161 0.000 1.104 86 F CA 2.322 60.176 58.000 -0.242 0.000 1.232 86 F CB -0.637 38.164 39.000 -0.332 0.000 0.987 86 F HN 0.347 nan 8.300 nan 0.000 0.475 87 Q N -0.093 119.437 119.800 -0.449 0.000 2.170 87 Q HA -0.201 4.140 4.340 0.001 0.000 0.203 87 Q C 1.816 177.631 176.000 -0.309 0.000 0.976 87 Q CA 1.550 57.092 55.803 -0.434 0.000 0.858 87 Q CB -0.361 28.280 28.738 -0.161 0.000 0.907 87 Q HN 0.436 nan 8.270 nan 0.000 0.433 88 D N 0.527 120.794 120.400 -0.222 0.000 2.123 88 D HA -0.137 4.504 4.640 0.001 0.000 0.196 88 D C 1.531 177.736 176.300 -0.159 0.000 0.992 88 D CA 0.907 54.815 54.000 -0.153 0.000 0.833 88 D CB -0.277 40.453 40.800 -0.116 0.000 0.954 88 D HN 0.183 nan 8.370 nan 0.000 0.455 89 N N 0.469 119.048 118.700 -0.202 0.000 2.244 89 N HA -0.072 4.669 4.740 0.001 0.000 0.183 89 N C 1.838 177.236 175.510 -0.187 0.000 1.016 89 N CA 0.243 53.194 53.050 -0.165 0.000 0.866 89 N CB -0.019 38.383 38.487 -0.141 0.000 0.980 89 N HN 0.196 nan 8.380 nan 0.000 0.430 90 I N 0.807 121.176 120.570 -0.335 0.000 2.286 90 I HA -0.175 3.996 4.170 0.001 0.000 0.248 90 I C 2.142 178.186 176.117 -0.121 0.000 1.115 90 I CA 0.724 61.873 61.300 -0.252 0.000 1.392 90 I CB -1.020 36.748 38.000 -0.387 0.000 1.065 90 I HN -0.100 nan 8.210 nan 0.000 0.418 91 V N 1.221 121.063 119.914 -0.121 0.000 2.332 91 V HA -0.298 3.823 4.120 0.001 0.000 0.248 91 V C 2.492 178.565 176.094 -0.036 0.000 1.055 91 V CA 1.805 64.067 62.300 -0.064 0.000 1.038 91 V CB -0.764 31.021 31.823 -0.063 0.000 0.651 91 V HN 0.413 nan 8.190 nan 0.000 0.450 92 K N -0.453 119.923 120.400 -0.039 0.000 2.097 92 K HA -0.161 4.159 4.320 0.001 0.000 0.206 92 K C 2.085 178.693 176.600 0.015 0.000 1.049 92 K CA 1.314 57.594 56.287 -0.012 0.000 0.933 92 K CB -0.358 32.134 32.500 -0.014 0.000 0.717 92 K HN 0.274 nan 8.250 nan 0.000 0.442 93 L N 0.965 122.202 121.223 0.024 0.000 2.046 93 L HA -0.171 4.170 4.340 0.001 0.000 0.208 93 L C 2.395 179.304 176.870 0.066 0.000 1.077 93 L CA 1.678 56.562 54.840 0.072 0.000 0.747 93 L CB -0.712 41.414 42.059 0.112 0.000 0.896 93 L HN 0.080 nan 8.230 nan 0.000 0.432 94 S N -0.861 114.864 115.700 0.041 0.000 2.370 94 S HA -0.213 4.258 4.470 0.001 0.000 0.226 94 S C 2.161 176.783 174.600 0.037 0.000 1.033 94 S CA 1.339 59.563 58.200 0.040 0.000 1.011 94 S CB -0.467 62.744 63.200 0.019 0.000 0.852 94 S HN 0.632 nan 8.310 nan 0.000 0.457 95 A N 1.332 124.168 122.820 0.025 0.000 1.902 95 A HA 0.186 4.506 4.320 0.001 0.000 0.217 95 A C 2.493 180.097 177.584 0.034 0.000 1.181 95 A CA 1.927 53.978 52.037 0.024 0.000 0.623 95 A CB -1.427 17.580 19.000 0.013 0.000 0.818 95 A HN 0.789 nan 8.150 nan 0.000 0.443 96 A N -0.157 122.687 122.820 0.040 0.000 1.877 96 A HA 0.154 4.474 4.320 0.001 0.000 0.216 96 A C 2.518 180.142 177.584 0.068 0.000 1.186 96 A CA 2.175 54.239 52.037 0.045 0.000 0.620 96 A CB -1.038 17.986 19.000 0.040 0.000 0.822 96 A HN 1.062 nan 8.150 nan 0.000 0.443 97 A N -0.129 122.740 122.820 0.082 0.000 1.898 97 A HA -0.156 4.164 4.320 0.001 0.000 0.216 97 A C 1.742 179.383 177.584 0.095 0.000 1.181 97 A CA 1.854 53.960 52.037 0.114 0.000 0.620 97 A CB -0.564 18.503 19.000 0.111 0.000 0.819 97 A HN 0.439 nan 8.150 nan 0.000 0.442 98 D N -0.003 120.437 120.400 0.065 0.000 2.219 98 D HA 0.008 4.649 4.640 0.001 0.000 0.205 98 D C 1.972 178.301 176.300 0.048 0.000 0.970 98 D CA 1.339 55.369 54.000 0.049 0.000 0.851 98 D CB -0.245 40.575 40.800 0.035 0.000 0.943 98 D HN 0.440 nan 8.370 nan 0.000 0.488 99 A N -0.187 122.665 122.820 0.054 0.000 2.169 99 A HA 0.356 4.676 4.320 0.001 0.000 0.212 99 A C 1.770 179.398 177.584 0.073 0.000 1.153 99 A CA 1.066 53.134 52.037 0.051 0.000 0.756 99 A CB -0.273 18.752 19.000 0.041 0.000 0.813 99 A HN 0.230 nan 8.150 nan 0.000 0.471 100 G N -0.205 108.664 108.800 0.114 0.000 2.221 100 G HA2 -0.238 3.723 3.960 0.001 0.000 0.265 100 G HA3 -0.238 3.723 3.960 0.001 0.000 0.265 100 G C -0.196 174.838 174.900 0.224 0.000 1.041 100 G CA 0.412 45.626 45.100 0.190 0.000 0.807 100 G HN 0.573 nan 8.290 nan 0.000 0.502 101 D N -0.002 120.475 120.400 0.128 0.000 2.473 101 D HA 0.390 5.031 4.640 0.001 0.000 0.226 101 D C 1.468 177.732 176.300 -0.060 0.000 1.089 101 D CA -0.761 53.266 54.000 0.045 0.000 0.883 101 D CB 0.873 41.690 40.800 0.028 0.000 1.029 101 D HN 0.049 nan 8.370 nan 0.000 0.517 102 L N 4.137 125.256 121.223 -0.174 0.000 2.083 102 L HA -0.081 4.259 4.340 0.001 0.000 0.209 102 L C 1.481 178.217 176.870 -0.224 0.000 1.083 102 L CA 1.785 56.373 54.840 -0.419 0.000 0.752 102 L CB -0.233 41.515 42.059 -0.519 0.000 0.899 102 L HN 0.348 nan 8.230 nan 0.000 0.433 103 D N -0.355 119.973 120.400 -0.120 0.000 2.117 103 D HA -0.184 4.456 4.640 0.001 0.000 0.197 103 D C 2.143 178.413 176.300 -0.049 0.000 0.987 103 D CA 1.172 55.128 54.000 -0.073 0.000 0.829 103 D CB 0.145 40.921 40.800 -0.041 0.000 0.961 103 D HN 0.388 nan 8.370 nan 0.000 0.460 104 K N 0.050 120.428 120.400 -0.037 0.000 2.097 104 K HA -0.108 4.213 4.320 0.001 0.000 0.205 104 K C 2.121 178.719 176.600 -0.003 0.000 1.050 104 K CA 0.252 56.533 56.287 -0.010 0.000 0.938 104 K CB -0.084 32.418 32.500 0.002 0.000 0.718 104 K HN 0.030 nan 8.250 nan 0.000 0.442 105 L N 1.598 122.798 121.223 -0.039 0.000 2.017 105 L HA -0.198 4.143 4.340 0.001 0.000 0.208 105 L C 2.206 179.081 176.870 0.009 0.000 1.073 105 L CA 1.610 56.435 54.840 -0.024 0.000 0.745 105 L CB -0.185 41.797 42.059 -0.127 0.000 0.894 105 L HN 0.037 nan 8.230 nan 0.000 0.432 106 R N -0.719 119.749 120.500 -0.054 0.000 2.096 106 R HA -0.204 4.136 4.340 0.001 0.000 0.240 106 R C 2.245 178.595 176.300 0.083 0.000 1.139 106 R CA 1.560 57.648 56.100 -0.020 0.000 0.952 106 R CB -0.786 29.480 30.300 -0.057 0.000 0.854 106 R HN 0.546 nan 8.270 nan 0.000 0.436 107 A N 1.062 123.915 122.820 0.054 0.000 1.873 107 A HA -0.087 4.234 4.320 0.001 0.000 0.215 107 A C 2.377 180.021 177.584 0.099 0.000 1.186 107 A CA 1.638 53.715 52.037 0.066 0.000 0.616 107 A CB -0.690 18.330 19.000 0.033 0.000 0.823 107 A HN 0.417 nan 8.150 nan 0.000 0.442 108 A N -1.332 121.549 122.820 0.103 0.000 1.933 108 A HA -0.055 4.266 4.320 0.001 0.000 0.218 108 A C 2.054 179.754 177.584 0.193 0.000 1.175 108 A CA 1.548 53.653 52.037 0.113 0.000 0.628 108 A CB -0.730 18.325 19.000 0.093 0.000 0.814 108 A HN 0.649 nan 8.150 nan 0.000 0.444 109 F N 1.095 121.103 119.950 0.096 0.000 2.126 109 F HA -0.081 4.446 4.527 0.001 0.000 0.299 109 F C 2.330 178.271 175.800 0.236 0.000 1.096 109 F CA 1.688 59.799 58.000 0.185 0.000 1.255 109 F CB -0.555 38.473 39.000 0.046 0.000 0.997 109 F HN 0.224 nan 8.300 nan 0.000 0.479 110 G N -0.417 108.569 108.800 0.309 0.000 2.422 110 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 110 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 110 G C 1.335 176.288 174.900 0.088 0.000 1.146 110 G CA 1.062 46.276 45.100 0.189 0.000 0.769 110 G HN 0.327 nan 8.290 nan 0.000 0.547 111 D N 0.242 120.686 120.400 0.072 0.000 2.144 111 D HA -0.070 4.571 4.640 0.001 0.000 0.200 111 D C 2.791 179.087 176.300 -0.006 0.000 0.978 111 D CA 0.569 54.584 54.000 0.025 0.000 0.833 111 D CB -0.380 40.431 40.800 0.018 0.000 0.961 111 D HN 0.190 nan 8.370 nan 0.000 0.470 112 V N 1.231 121.139 119.914 -0.009 0.000 2.287 112 V HA -0.207 3.914 4.120 0.001 0.000 0.248 112 V C 2.592 178.575 176.094 -0.185 0.000 1.053 112 V CA 2.164 64.416 62.300 -0.081 0.000 1.027 112 V CB -1.078 30.692 31.823 -0.088 0.000 0.646 112 V HN 0.248 nan 8.190 nan 0.000 0.447 113 G N -0.568 108.129 108.800 -0.170 0.000 2.440 113 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 113 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 113 G C 1.768 176.611 174.900 -0.096 0.000 1.154 113 G CA 1.087 46.093 45.100 -0.157 0.000 0.767 113 G HN 0.631 nan 8.290 nan 0.000 0.552 114 A N 0.452 123.244 122.820 -0.046 0.000 1.940 114 A HA -0.030 4.291 4.320 0.001 0.000 0.219 114 A C 2.630 180.165 177.584 -0.081 0.000 1.176 114 A CA 2.336 54.348 52.037 -0.042 0.000 0.631 114 A CB -0.748 18.240 19.000 -0.020 0.000 0.814 114 A HN 0.412 nan 8.150 nan 0.000 0.446 115 S N -1.159 114.493 115.700 -0.080 0.000 2.383 115 S HA -0.163 4.307 4.470 0.001 0.000 0.227 115 S C 1.981 176.452 174.600 -0.215 0.000 1.026 115 S CA 1.396 59.545 58.200 -0.085 0.000 0.981 115 S CB -0.787 62.429 63.200 0.027 0.000 0.818 115 S HN 0.702 nan 8.310 nan 0.000 0.472 116 C N 1.451 120.576 119.300 -0.292 0.000 2.413 116 C HA -0.030 4.430 4.460 0.001 0.000 0.277 116 C C 2.654 177.293 174.990 -0.585 0.000 1.228 116 C CA 1.173 59.867 59.018 -0.540 0.000 1.731 116 C CB -1.241 26.241 27.740 -0.430 0.000 2.042 116 C HN 0.684 nan 8.230 nan 0.000 0.468 117 K N 1.338 121.581 120.400 -0.262 0.000 2.057 117 K HA -0.117 4.203 4.320 0.001 0.000 0.207 117 K C 2.158 178.683 176.600 -0.125 0.000 1.049 117 K CA 1.507 57.728 56.287 -0.108 0.000 0.931 117 K CB -0.325 32.163 32.500 -0.021 0.000 0.714 117 K HN 0.407 nan 8.250 nan 0.000 0.440 118 A N 0.850 123.582 122.820 -0.147 0.000 1.908 118 A HA -0.230 4.091 4.320 0.001 0.000 0.218 118 A C 2.473 179.974 177.584 -0.139 0.000 1.181 118 A CA 1.789 53.753 52.037 -0.122 0.000 0.627 118 A CB -1.306 17.625 19.000 -0.114 0.000 0.818 118 A HN 0.643 nan 8.150 nan 0.000 0.445 119 C N -0.843 118.330 119.300 -0.211 0.000 2.453 119 C HA -0.096 4.364 4.460 0.001 0.000 0.277 119 C C 2.573 177.560 174.990 -0.004 0.000 1.262 119 C CA 1.362 60.303 59.018 -0.128 0.000 1.718 119 C CB -1.612 25.957 27.740 -0.286 0.000 2.031 119 C HN 0.758 nan 8.230 nan 0.000 0.480 120 H N 0.049 119.113 119.070 -0.011 0.000 2.352 120 H HA -0.151 4.406 4.556 0.001 0.000 0.299 120 H C 1.787 177.105 175.328 -0.017 0.000 1.097 120 H CA 1.788 57.843 56.048 0.012 0.000 1.311 120 H CB -0.104 29.656 29.762 -0.004 0.000 1.377 120 H HN 0.489 nan 8.280 nan 0.000 0.504 121 D N 0.201 120.637 120.400 0.059 0.000 2.178 121 D HA -0.103 4.538 4.640 0.001 0.000 0.201 121 D C 2.098 178.340 176.300 -0.096 0.000 0.980 121 D CA 1.189 55.180 54.000 -0.014 0.000 0.842 121 D CB -0.144 40.633 40.800 -0.039 0.000 0.948 121 D HN 0.474 nan 8.370 nan 0.000 0.472 122 A N -1.083 121.614 122.820 -0.206 0.000 1.997 122 A HA 0.009 4.330 4.320 0.001 0.000 0.212 122 A C 1.016 178.270 177.584 -0.549 0.000 1.178 122 A CA 0.551 52.279 52.037 -0.515 0.000 0.698 122 A CB -0.005 18.446 19.000 -0.915 0.000 0.842 122 A HN 0.199 nan 8.150 nan 0.000 0.458 123 Y N -0.874 119.452 120.300 0.043 0.000 2.610 123 Y HA 0.325 4.876 4.550 0.001 0.000 0.254 123 Y C 0.411 176.353 175.900 0.070 0.000 1.110 123 Y CA -0.766 57.358 58.100 0.040 0.000 1.238 123 Y CB 0.588 39.089 38.460 0.068 0.000 1.322 123 Y HN 0.313 nan 8.280 nan 0.000 0.547 124 E N 1.862 122.189 120.200 0.210 0.000 2.151 124 E HA 0.267 4.618 4.350 0.001 0.000 0.275 124 E C -0.713 175.944 176.600 0.095 0.000 0.936 124 E CA -0.579 55.920 56.400 0.164 0.000 0.777 124 E CB 0.918 30.702 29.700 0.139 0.000 1.108 124 E HN 0.066 nan 8.360 nan 0.000 0.401 125 K N 3.278 123.731 120.400 0.088 0.000 2.414 125 K HA 0.093 4.414 4.320 0.001 0.000 0.272 125 K C 0.215 176.835 176.600 0.032 0.000 0.993 125 K CA 0.165 56.488 56.287 0.059 0.000 0.964 125 K CB 0.744 33.282 32.500 0.063 0.000 0.925 125 K HN 0.361 nan 8.250 nan 0.000 0.487 126 K N 2.198 122.611 120.400 0.023 0.000 2.120 126 K HA 0.121 4.442 4.320 0.001 0.000 0.245 126 K C 0.287 176.891 176.600 0.008 0.000 1.024 126 K CA -0.221 56.073 56.287 0.010 0.000 0.906 126 K CB 0.615 33.120 32.500 0.009 0.000 1.051 126 K HN 0.372 nan 8.250 nan 0.000 0.491 127 K N 0.000 120.401 120.400 0.002 0.000 2.780 127 K HA 0.000 4.321 4.320 0.001 0.000 0.191 127 K CA 0.000 56.288 56.287 0.001 0.000 0.838 127 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543