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 1ooh_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMTMEQFLT SLDMIRSGcA PKFKLKTEDL DRLRVGDFNF PPSQDLMcYT DATA SEQUENCE KcVSLMAGTV NKKGEFNAPK ALAQLPHLVP PEMMEMSRKS VEAcRDTHKQ DATA SEQUENCE FKEScERVYQ TAKcFSENAD GQFMWP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.141 174.600 -0.765 0.000 1.055 -1 S CA 0.000 57.950 58.200 -0.416 0.000 1.107 -1 S CB 0.000 63.000 63.200 -0.333 0.000 0.593 0 H N 1.544 120.534 119.070 -0.134 0.000 2.985 0 H HA 0.814 5.370 4.556 0.000 0.000 0.360 0 H C -0.426 174.855 175.328 -0.078 0.000 1.221 0 H CA -0.841 55.149 56.048 -0.097 0.000 1.121 0 H CB 1.356 31.085 29.762 -0.055 0.000 1.854 0 H HN 0.486 nan 8.280 nan 0.000 0.551 1 M N -0.373 119.275 119.600 0.080 0.000 2.535 1 M HA 0.609 5.089 4.480 0.000 0.000 0.314 1 M C -0.540 175.797 176.300 0.062 0.000 1.153 1 M CA -0.936 54.398 55.300 0.055 0.000 0.924 1 M CB 2.266 34.904 32.600 0.063 0.000 1.710 1 M HN 0.658 nan 8.290 nan 0.000 0.451 2 T N -0.754 113.833 114.554 0.055 0.000 2.816 2 T HA 0.327 4.677 4.350 0.000 0.000 0.282 2 T C 1.183 175.930 174.700 0.077 0.000 0.993 2 T CA -0.894 61.233 62.100 0.045 0.000 0.994 2 T CB 0.803 69.692 68.868 0.034 0.000 1.025 2 T HN 0.790 nan 8.240 nan 0.000 0.529 3 M N 0.262 119.900 119.600 0.062 0.000 2.159 3 M HA -0.068 4.412 4.480 0.000 0.000 0.263 3 M C 2.222 178.607 176.300 0.141 0.000 1.063 3 M CA 1.651 57.015 55.300 0.106 0.000 1.110 3 M CB -1.325 31.312 32.600 0.062 0.000 1.374 3 M HN 0.800 nan 8.290 nan 0.000 0.411 4 E N 0.248 120.496 120.200 0.081 0.000 2.058 4 E HA -0.235 4.116 4.350 0.000 0.000 0.194 4 E C 2.096 178.727 176.600 0.053 0.000 0.997 4 E CA 1.323 57.757 56.400 0.057 0.000 0.801 4 E CB -0.128 29.592 29.700 0.033 0.000 0.746 4 E HN 0.608 nan 8.360 nan 0.000 0.450 5 Q N -0.293 119.544 119.800 0.061 0.000 2.124 5 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 5 Q C 2.014 178.050 176.000 0.060 0.000 0.977 5 Q CA 1.281 57.112 55.803 0.046 0.000 0.850 5 Q CB -0.219 28.546 28.738 0.044 0.000 0.901 5 Q HN 0.256 nan 8.270 nan 0.000 0.429 6 F N 1.212 121.148 119.950 -0.024 0.000 2.102 6 F HA -0.205 4.322 4.527 0.000 0.000 0.298 6 F C 1.696 177.474 175.800 -0.037 0.000 1.105 6 F CA 1.319 59.299 58.000 -0.034 0.000 1.239 6 F CB -0.214 38.767 39.000 -0.031 0.000 0.991 6 F HN -0.043 nan 8.300 nan 0.000 0.474 7 L N -0.462 120.696 121.223 -0.108 0.000 2.042 7 L HA -0.249 4.091 4.340 0.000 0.000 0.210 7 L C 2.402 179.139 176.870 -0.221 0.000 1.076 7 L CA 1.923 56.637 54.840 -0.209 0.000 0.749 7 L CB -1.219 40.832 42.059 -0.013 0.000 0.893 7 L HN 0.156 nan 8.230 nan 0.000 0.432 8 T N -0.931 113.545 114.554 -0.131 0.000 2.821 8 T HA -0.149 4.201 4.350 0.000 0.000 0.267 8 T C 2.119 176.735 174.700 -0.140 0.000 1.046 8 T CA 1.448 63.485 62.100 -0.105 0.000 1.139 8 T CB -0.164 68.671 68.868 -0.054 0.000 0.871 8 T HN 0.561 nan 8.240 nan 0.000 0.454 9 S N 1.885 117.476 115.700 -0.181 0.000 2.400 9 S HA -0.059 4.411 4.470 0.000 0.000 0.232 9 S C 2.060 176.519 174.600 -0.235 0.000 1.025 9 S CA 0.838 58.931 58.200 -0.179 0.000 0.993 9 S CB -0.868 62.237 63.200 -0.158 0.000 0.808 9 S HN 0.483 nan 8.310 nan 0.000 0.478 10 L N 1.347 122.358 121.223 -0.353 0.000 2.042 10 L HA -0.142 4.198 4.340 0.000 0.000 0.210 10 L C 2.485 179.259 176.870 -0.160 0.000 1.076 10 L CA 1.745 56.396 54.840 -0.315 0.000 0.749 10 L CB -0.794 41.045 42.059 -0.366 0.000 0.893 10 L HN 0.277 nan 8.230 nan 0.000 0.432 11 D N -0.345 119.982 120.400 -0.122 0.000 2.144 11 D HA -0.138 4.502 4.640 0.000 0.000 0.200 11 D C 2.377 178.653 176.300 -0.039 0.000 0.978 11 D CA 1.214 55.179 54.000 -0.058 0.000 0.833 11 D CB -0.065 40.706 40.800 -0.049 0.000 0.961 11 D HN 0.317 nan 8.370 nan 0.000 0.470 12 M N -0.015 119.550 119.600 -0.057 0.000 2.132 12 M HA -0.075 4.406 4.480 0.000 0.000 0.263 12 M C 2.270 178.552 176.300 -0.030 0.000 1.065 12 M CA 0.968 56.246 55.300 -0.037 0.000 1.122 12 M CB -0.154 32.421 32.600 -0.043 0.000 1.365 12 M HN -0.017 nan 8.290 nan 0.000 0.411 13 I N -0.273 120.261 120.570 -0.060 0.000 2.179 13 I HA -0.309 3.861 4.170 0.000 0.000 0.242 13 I C 2.707 178.822 176.117 -0.004 0.000 1.088 13 I CA 1.316 62.578 61.300 -0.063 0.000 1.357 13 I CB -0.505 37.411 38.000 -0.140 0.000 1.051 13 I HN 0.293 nan 8.210 nan 0.000 0.409 14 R N 0.831 121.352 120.500 0.035 0.000 2.103 14 R HA -0.191 4.149 4.340 0.000 0.000 0.242 14 R C 2.304 178.707 176.300 0.172 0.000 1.142 14 R CA 2.039 58.249 56.100 0.183 0.000 0.960 14 R CB -0.198 30.202 30.300 0.167 0.000 0.858 14 R HN 0.229 nan 8.270 nan 0.000 0.439 15 S N -0.622 115.129 115.700 0.086 0.000 2.442 15 S HA -0.075 4.395 4.470 0.000 0.000 0.236 15 S C 1.552 176.198 174.600 0.076 0.000 1.007 15 S CA 1.099 59.342 58.200 0.071 0.000 0.965 15 S CB 0.059 63.279 63.200 0.033 0.000 0.773 15 S HN 0.675 nan 8.310 nan 0.000 0.504 16 G N -1.165 107.679 108.800 0.073 0.000 2.880 16 G HA2 0.022 3.982 3.960 0.000 0.000 0.209 16 G HA3 0.022 3.982 3.960 0.000 0.000 0.209 16 G C 0.990 175.952 174.900 0.103 0.000 1.157 16 G CA 0.486 45.624 45.100 0.063 0.000 0.779 16 G HN 0.553 nan 8.290 nan 0.000 0.539 17 c N -0.990 117.722 118.600 0.187 0.000 2.683 17 c HA 0.493 5.063 4.570 0.000 0.000 0.491 17 c C 3.159 177.557 174.090 0.512 0.000 1.342 17 c CA 0.532 57.051 56.329 0.317 0.000 2.476 17 c CB -0.111 42.531 42.510 0.220 0.000 3.150 17 c HN 0.456 nan 8.230 nan 0.000 0.551 18 A N 2.320 125.444 122.820 0.506 0.000 1.917 18 A HA -0.138 4.183 4.320 0.000 0.000 0.219 18 A C -0.269 177.458 177.584 0.238 0.000 1.182 18 A CA 2.210 54.470 52.037 0.371 0.000 0.633 18 A CB -1.914 17.183 19.000 0.163 0.000 0.819 18 A HN 0.511 nan 8.150 nan 0.000 0.448 19 P HA -0.085 nan 4.420 nan 0.000 0.228 19 P C 0.787 178.063 177.300 -0.040 0.000 1.151 19 P CA 1.050 64.177 63.100 0.045 0.000 0.770 19 P CB -0.038 31.677 31.700 0.026 0.000 0.786 20 K N -1.830 118.491 120.400 -0.132 0.000 2.459 20 K HA 0.089 4.409 4.320 0.000 0.000 0.193 20 K C 0.235 176.379 176.600 -0.759 0.000 1.030 20 K CA 0.514 56.499 56.287 -0.503 0.000 1.026 20 K CB -0.031 32.006 32.500 -0.772 0.000 0.809 20 K HN 0.222 nan 8.250 nan 0.000 0.504 21 F N 0.254 120.248 119.950 0.074 0.000 2.640 21 F HA 0.359 4.886 4.527 0.000 0.000 0.324 21 F C -0.241 175.574 175.800 0.025 0.000 1.077 21 F CA -1.287 56.748 58.000 0.059 0.000 0.965 21 F CB 1.327 40.385 39.000 0.096 0.000 1.351 21 F HN -0.484 nan 8.300 nan 0.000 0.487 22 K N 2.316 122.850 120.400 0.223 0.000 2.281 22 K HA 0.649 4.969 4.320 0.000 0.000 0.272 22 K C -1.404 175.245 176.600 0.082 0.000 1.048 22 K CA -0.199 56.153 56.287 0.108 0.000 0.898 22 K CB 0.940 33.483 32.500 0.072 0.000 1.128 22 K HN 0.412 nan 8.250 nan 0.000 0.460 23 L N 2.427 123.672 121.223 0.037 0.000 2.388 23 L HA 0.484 4.824 4.340 0.000 0.000 0.264 23 L C -0.413 176.432 176.870 -0.040 0.000 0.998 23 L CA -1.133 53.692 54.840 -0.025 0.000 0.817 23 L CB 2.131 44.132 42.059 -0.097 0.000 1.338 23 L HN 0.335 nan 8.230 nan 0.000 0.414 24 K N 0.489 120.857 120.400 -0.054 0.000 2.201 24 K HA 0.297 4.617 4.320 0.000 0.000 0.278 24 K C 0.476 177.028 176.600 -0.080 0.000 1.027 24 K CA -0.481 55.771 56.287 -0.059 0.000 0.909 24 K CB 1.891 34.354 32.500 -0.061 0.000 1.062 24 K HN 0.563 nan 8.250 nan 0.000 0.465 25 T N 1.907 116.419 114.554 -0.070 0.000 2.720 25 T HA -0.175 4.175 4.350 0.000 0.000 0.268 25 T C 1.654 176.302 174.700 -0.088 0.000 1.037 25 T CA 1.615 63.672 62.100 -0.071 0.000 1.144 25 T CB -0.039 68.797 68.868 -0.052 0.000 0.864 25 T HN 0.700 nan 8.240 nan 0.000 0.444 26 E N 1.639 121.775 120.200 -0.107 0.000 2.153 26 E HA -0.204 4.146 4.350 0.000 0.000 0.194 26 E C 1.334 177.802 176.600 -0.220 0.000 0.988 26 E CA 1.401 57.712 56.400 -0.149 0.000 0.811 26 E CB -0.419 29.183 29.700 -0.164 0.000 0.746 26 E HN 0.395 nan 8.360 nan 0.000 0.466 27 D N 1.393 121.667 120.400 -0.210 0.000 2.097 27 D HA -0.038 4.602 4.640 0.000 0.000 0.197 27 D C 2.336 178.603 176.300 -0.056 0.000 0.984 27 D CA 0.833 54.713 54.000 -0.199 0.000 0.826 27 D CB -0.311 40.485 40.800 -0.006 0.000 0.973 27 D HN 0.199 nan 8.370 nan 0.000 0.460 28 L N 0.827 122.005 121.223 -0.075 0.000 2.046 28 L HA -0.169 4.171 4.340 0.000 0.000 0.208 28 L C 1.912 178.781 176.870 -0.002 0.000 1.077 28 L CA 1.016 55.827 54.840 -0.049 0.000 0.747 28 L CB -0.363 41.633 42.059 -0.104 0.000 0.896 28 L HN -0.059 nan 8.230 nan 0.000 0.432 29 D N 0.103 120.483 120.400 -0.034 0.000 2.123 29 D HA -0.164 4.477 4.640 0.000 0.000 0.196 29 D C 2.353 178.657 176.300 0.006 0.000 0.992 29 D CA 1.189 55.179 54.000 -0.015 0.000 0.833 29 D CB -0.126 40.649 40.800 -0.042 0.000 0.954 29 D HN 0.266 nan 8.370 nan 0.000 0.455 30 R N 0.114 120.593 120.500 -0.034 0.000 2.066 30 R HA 0.008 4.348 4.340 0.000 0.000 0.232 30 R C 2.575 178.938 176.300 0.104 0.000 1.131 30 R CA 0.602 56.711 56.100 0.015 0.000 0.955 30 R CB -0.369 29.864 30.300 -0.113 0.000 0.851 30 R HN 0.230 nan 8.270 nan 0.000 0.432 31 L N 0.304 121.561 121.223 0.055 0.000 2.131 31 L HA -0.140 4.200 4.340 0.000 0.000 0.210 31 L C 2.591 179.605 176.870 0.241 0.000 1.092 31 L CA 1.021 55.834 54.840 -0.045 0.000 0.759 31 L CB -0.412 41.547 42.059 -0.166 0.000 0.903 31 L HN 0.095 nan 8.230 nan 0.000 0.435 32 R N 1.136 121.754 120.500 0.195 0.000 2.127 32 R HA -0.132 4.208 4.340 0.000 0.000 0.238 32 R C 1.650 178.053 176.300 0.172 0.000 1.134 32 R CA 1.716 57.924 56.100 0.180 0.000 0.975 32 R CB -0.554 29.805 30.300 0.099 0.000 0.865 32 R HN 0.387 nan 8.270 nan 0.000 0.447 33 V N -3.054 116.968 119.914 0.180 0.000 3.444 33 V HA 0.463 4.583 4.120 0.000 0.000 0.308 33 V C 0.935 177.201 176.094 0.286 0.000 1.371 33 V CA 0.270 62.683 62.300 0.187 0.000 1.141 33 V CB -0.161 31.742 31.823 0.133 0.000 1.037 33 V HN 0.365 nan 8.190 nan 0.000 0.433 34 G N 0.761 109.817 108.800 0.426 0.000 2.143 34 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 34 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 34 G C -0.078 175.164 174.900 0.570 0.000 0.991 34 G CA 0.391 45.891 45.100 0.667 0.000 0.689 34 G HN 0.742 nan 8.290 nan 0.000 0.522 35 D N -0.259 120.395 120.400 0.423 0.000 2.456 35 D HA 0.514 5.154 4.640 0.000 0.000 0.219 35 D C 0.509 177.051 176.300 0.403 0.000 1.126 35 D CA -0.939 53.276 54.000 0.357 0.000 0.890 35 D CB -0.277 40.667 40.800 0.240 0.000 1.025 35 D HN 0.029 nan 8.370 nan 0.000 0.511 36 F N 1.621 121.647 119.950 0.126 0.000 2.639 36 F HA 0.218 4.745 4.527 0.000 0.000 0.300 36 F C 1.065 176.822 175.800 -0.072 0.000 1.109 36 F CA -0.488 57.486 58.000 -0.043 0.000 1.335 36 F CB -0.012 38.864 39.000 -0.207 0.000 1.014 36 F HN 0.227 nan 8.300 nan 0.000 0.537 37 N N 2.115 120.972 118.700 0.262 0.000 3.259 37 N HA 0.130 4.870 4.740 0.000 0.000 0.308 37 N C -0.820 174.866 175.510 0.294 0.000 1.334 37 N CA 0.320 53.491 53.050 0.202 0.000 1.202 37 N CB -0.342 38.251 38.487 0.177 0.000 1.485 37 N HN 0.274 nan 8.380 nan 0.000 0.549 38 F N -2.179 117.810 119.950 0.065 0.000 2.703 38 F HA 0.538 5.065 4.527 0.000 0.000 0.308 38 F C -3.091 172.715 175.800 0.010 0.000 1.126 38 F CA -2.491 55.523 58.000 0.022 0.000 0.959 38 F CB 0.480 39.478 39.000 -0.004 0.000 1.297 38 F HN -0.201 nan 8.300 nan 0.000 0.441 39 P HA 0.270 nan 4.420 nan 0.000 0.271 39 P C -2.597 174.603 177.300 -0.167 0.000 1.233 39 P CA -0.671 62.375 63.100 -0.090 0.000 0.764 39 P CB 0.349 32.044 31.700 -0.008 0.000 0.825 40 P HA 0.130 nan 4.420 nan 0.000 0.286 40 P C -0.327 176.805 177.300 -0.279 0.000 1.261 40 P CA -0.398 62.441 63.100 -0.435 0.000 0.821 40 P CB 1.085 32.220 31.700 -0.942 0.000 1.013 41 S N 1.085 116.682 115.700 -0.172 0.000 2.614 41 S HA 0.028 4.499 4.470 0.000 0.000 0.265 41 S C 1.416 175.916 174.600 -0.167 0.000 1.303 41 S CA -0.359 57.766 58.200 -0.125 0.000 1.000 41 S CB 0.794 63.958 63.200 -0.060 0.000 0.935 41 S HN 0.629 nan 8.310 nan 0.000 0.551 42 Q N 0.443 120.178 119.800 -0.108 0.000 2.096 42 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 42 Q C 1.112 177.060 176.000 -0.086 0.000 0.982 42 Q CA 2.253 58.000 55.803 -0.093 0.000 0.850 42 Q CB -0.449 28.269 28.738 -0.033 0.000 0.901 42 Q HN 0.890 nan 8.270 nan 0.000 0.422 43 D N 0.143 120.519 120.400 -0.041 0.000 2.123 43 D HA -0.185 4.455 4.640 0.000 0.000 0.196 43 D C 1.724 177.878 176.300 -0.243 0.000 0.992 43 D CA 1.094 55.071 54.000 -0.038 0.000 0.833 43 D CB -0.075 40.780 40.800 0.091 0.000 0.954 43 D HN 0.187 nan 8.370 nan 0.000 0.455 44 L N 0.042 121.165 121.223 -0.167 0.000 2.056 44 L HA -0.086 4.254 4.340 0.000 0.000 0.207 44 L C 1.970 178.762 176.870 -0.130 0.000 1.078 44 L CA 1.494 56.247 54.840 -0.144 0.000 0.749 44 L CB -0.300 41.684 42.059 -0.125 0.000 0.901 44 L HN 0.109 nan 8.230 nan 0.000 0.433 45 M N -2.079 117.386 119.600 -0.223 0.000 2.086 45 M HA -0.270 4.210 4.480 0.000 0.000 0.261 45 M C 2.367 178.604 176.300 -0.105 0.000 1.067 45 M CA 1.836 57.041 55.300 -0.159 0.000 1.116 45 M CB -0.825 31.628 32.600 -0.245 0.000 1.348 45 M HN 0.357 nan 8.290 nan 0.000 0.407 46 c N -0.726 117.750 118.600 -0.207 0.000 2.432 46 c HA -0.161 4.409 4.570 0.000 0.000 0.280 46 c C 2.659 176.455 174.090 -0.490 0.000 1.353 46 c CA 0.316 56.508 56.329 -0.228 0.000 1.766 46 c CB -1.289 41.191 42.510 -0.051 0.000 1.924 46 c HN 0.551 nan 8.230 nan 0.000 0.509 47 Y N 2.871 122.597 120.300 -0.955 0.000 2.165 47 Y HA -0.242 4.309 4.550 0.000 0.000 0.286 47 Y C 2.722 178.620 175.900 -0.002 0.000 1.155 47 Y CA 2.354 60.094 58.100 -0.599 0.000 1.164 47 Y CB -0.719 37.494 38.460 -0.411 0.000 0.978 47 Y HN 0.436 nan 8.280 nan 0.000 0.513 48 T N -1.599 112.968 114.554 0.022 0.000 2.788 48 T HA -0.227 4.123 4.350 0.000 0.000 0.268 48 T C 1.966 176.778 174.700 0.187 0.000 1.044 48 T CA 1.632 63.845 62.100 0.189 0.000 1.139 48 T CB -0.514 68.401 68.868 0.080 0.000 0.867 48 T HN 0.453 nan 8.240 nan 0.000 0.454 49 K N 0.105 120.555 120.400 0.083 0.000 2.026 49 K HA -0.112 4.208 4.320 0.000 0.000 0.208 49 K C 2.690 179.353 176.600 0.104 0.000 1.048 49 K CA 1.414 57.763 56.287 0.104 0.000 0.929 49 K CB -0.823 31.728 32.500 0.086 0.000 0.713 49 K HN 0.465 nan 8.250 nan 0.000 0.439 50 c N 0.582 119.237 118.600 0.092 0.000 2.413 50 c HA -0.096 4.474 4.570 0.000 0.000 0.276 50 c C 2.512 176.615 174.090 0.022 0.000 1.236 50 c CA 1.046 57.442 56.329 0.112 0.000 1.735 50 c CB -0.783 41.880 42.510 0.256 0.000 2.031 50 c HN 0.415 nan 8.230 nan 0.000 0.474 51 V N 0.853 120.724 119.914 -0.071 0.000 2.343 51 V HA -0.170 3.950 4.120 0.000 0.000 0.247 51 V C 2.688 178.773 176.094 -0.015 0.000 1.051 51 V CA 2.585 64.814 62.300 -0.118 0.000 1.036 51 V CB -0.757 30.922 31.823 -0.239 0.000 0.654 51 V HN 0.653 nan 8.190 nan 0.000 0.451 52 S N -0.303 115.472 115.700 0.126 0.000 2.406 52 S HA -0.001 4.469 4.470 0.000 0.000 0.228 52 S C 1.881 176.547 174.600 0.109 0.000 1.020 52 S CA 1.051 59.356 58.200 0.176 0.000 0.965 52 S CB -0.241 63.137 63.200 0.296 0.000 0.798 52 S HN 0.444 nan 8.310 nan 0.000 0.488 53 L N 1.037 122.311 121.223 0.085 0.000 2.046 53 L HA -0.090 4.250 4.340 0.000 0.000 0.208 53 L C 2.578 179.469 176.870 0.035 0.000 1.077 53 L CA 1.239 56.114 54.840 0.059 0.000 0.747 53 L CB -0.416 41.680 42.059 0.061 0.000 0.896 53 L HN 0.372 nan 8.230 nan 0.000 0.432 54 M N -0.420 119.194 119.600 0.022 0.000 2.159 54 M HA -0.203 4.277 4.480 0.000 0.000 0.263 54 M C 2.198 178.498 176.300 0.001 0.000 1.063 54 M CA 2.007 57.310 55.300 0.004 0.000 1.110 54 M CB -0.083 32.508 32.600 -0.014 0.000 1.374 54 M HN 0.267 nan 8.290 nan 0.000 0.411 55 A N -0.382 122.441 122.820 0.006 0.000 2.066 55 A HA 0.195 4.515 4.320 0.000 0.000 0.218 55 A C 1.661 179.255 177.584 0.016 0.000 1.157 55 A CA 1.096 53.142 52.037 0.014 0.000 0.670 55 A CB -0.970 18.048 19.000 0.031 0.000 0.804 55 A HN 0.824 nan 8.150 nan 0.000 0.453 56 G N -1.313 107.498 108.800 0.018 0.000 2.147 56 G HA2 -0.294 3.667 3.960 0.000 0.000 0.244 56 G HA3 -0.294 3.667 3.960 0.000 0.000 0.244 56 G C 0.809 175.703 174.900 -0.010 0.000 1.005 56 G CA 1.421 46.519 45.100 -0.004 0.000 0.713 56 G HN 1.291 nan 8.290 nan 0.000 0.515 57 T N -3.112 111.468 114.554 0.043 0.000 3.044 57 T HA 0.497 4.847 4.350 0.000 0.000 0.250 57 T C 0.963 175.670 174.700 0.012 0.000 1.081 57 T CA 1.068 63.188 62.100 0.033 0.000 1.040 57 T CB 0.521 69.541 68.868 0.252 0.000 0.962 57 T HN 1.739 nan 8.240 nan 0.000 0.506 58 V N 0.089 120.040 119.914 0.063 0.000 3.130 58 V HA 0.809 4.929 4.120 0.000 0.000 0.310 58 V C -1.132 174.971 176.094 0.016 0.000 1.158 58 V CA -1.528 60.802 62.300 0.050 0.000 1.029 58 V CB 1.885 33.783 31.823 0.125 0.000 1.057 58 V HN 0.401 nan 8.190 nan 0.000 0.436 59 N N 1.013 119.712 118.700 -0.001 0.000 2.538 59 N HA 0.399 5.140 4.740 0.000 0.000 0.292 59 N C 0.315 175.842 175.510 0.028 0.000 1.262 59 N CA -0.668 52.386 53.050 0.006 0.000 0.976 59 N CB 0.521 39.004 38.487 -0.007 0.000 1.161 59 N HN 0.712 nan 8.380 nan 0.000 0.598 60 K N -0.638 119.780 120.400 0.030 0.000 2.439 60 K HA 0.040 4.360 4.320 0.000 0.000 0.197 60 K C 0.654 177.283 176.600 0.047 0.000 1.041 60 K CA 0.768 57.081 56.287 0.042 0.000 0.970 60 K CB -0.027 32.497 32.500 0.039 0.000 0.773 60 K HN 0.475 nan 8.250 nan 0.000 0.479 61 K N -0.281 120.144 120.400 0.041 0.000 2.487 61 K HA 0.034 4.354 4.320 0.000 0.000 0.192 61 K C 0.781 177.417 176.600 0.061 0.000 1.027 61 K CA 0.490 56.808 56.287 0.051 0.000 1.054 61 K CB 0.527 33.057 32.500 0.049 0.000 0.824 61 K HN 0.277 nan 8.250 nan 0.000 0.510 62 G N 2.213 111.045 108.800 0.053 0.000 2.143 62 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 62 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 62 G C -0.505 174.414 174.900 0.031 0.000 0.991 62 G CA 0.003 45.139 45.100 0.060 0.000 0.689 62 G HN 0.426 nan 8.290 nan 0.000 0.522 63 E N -0.331 119.851 120.200 -0.030 0.000 2.259 63 E HA 0.440 4.790 4.350 0.000 0.000 0.281 63 E C -0.106 176.335 176.600 -0.266 0.000 1.037 63 E CA -0.817 55.438 56.400 -0.240 0.000 0.854 63 E CB 0.833 30.449 29.700 -0.141 0.000 1.051 63 E HN 0.246 nan 8.360 nan 0.000 0.409 64 F N 3.842 123.398 119.950 -0.656 0.000 2.456 64 F HA 0.133 4.660 4.527 0.000 0.000 0.358 64 F C 0.207 175.893 175.800 -0.191 0.000 1.095 64 F CA -0.572 57.262 58.000 -0.276 0.000 1.216 64 F CB 0.563 39.492 39.000 -0.119 0.000 1.125 64 F HN 0.281 nan 8.300 nan 0.000 0.549 65 N N 5.107 123.371 118.700 -0.728 0.000 2.699 65 N HA 0.302 5.042 4.740 0.000 0.000 0.232 65 N C 0.464 175.540 175.510 -0.723 0.000 1.027 65 N CA 0.290 53.028 53.050 -0.520 0.000 0.920 65 N CB 1.184 39.489 38.487 -0.303 0.000 1.148 65 N HN 0.801 nan 8.380 nan 0.000 0.509 66 A N 5.337 127.837 122.820 -0.534 0.000 1.883 66 A HA -0.021 4.299 4.320 0.000 0.000 0.217 66 A C -0.564 176.926 177.584 -0.156 0.000 1.186 66 A CA 1.288 53.154 52.037 -0.286 0.000 0.624 66 A CB -1.134 17.909 19.000 0.072 0.000 0.822 66 A HN 0.505 nan 8.150 nan 0.000 0.444 67 P HA -0.184 nan 4.420 nan 0.000 0.216 67 P C 1.553 178.796 177.300 -0.096 0.000 1.153 67 P CA 1.809 64.865 63.100 -0.073 0.000 0.858 67 P CB -0.044 31.622 31.700 -0.057 0.000 0.789 68 K N -0.452 119.864 120.400 -0.141 0.000 2.103 68 K HA -0.052 4.268 4.320 0.000 0.000 0.204 68 K C 2.011 178.535 176.600 -0.127 0.000 1.052 68 K CA 1.192 57.401 56.287 -0.130 0.000 0.945 68 K CB -0.553 31.865 32.500 -0.136 0.000 0.722 68 K HN -0.063 nan 8.250 nan 0.000 0.443 69 A N 1.422 124.135 122.820 -0.179 0.000 1.902 69 A HA -0.143 4.177 4.320 0.000 0.000 0.217 69 A C 2.083 179.651 177.584 -0.026 0.000 1.181 69 A CA 1.315 53.298 52.037 -0.090 0.000 0.623 69 A CB -0.649 18.297 19.000 -0.090 0.000 0.818 69 A HN 0.315 nan 8.150 nan 0.000 0.443 70 L N -0.921 120.285 121.223 -0.029 0.000 2.083 70 L HA -0.197 4.143 4.340 0.000 0.000 0.209 70 L C 3.052 179.913 176.870 -0.016 0.000 1.083 70 L CA 1.060 55.897 54.840 -0.006 0.000 0.752 70 L CB -0.503 41.557 42.059 0.001 0.000 0.899 70 L HN 0.454 nan 8.230 nan 0.000 0.433 71 A N -1.083 121.713 122.820 -0.041 0.000 1.969 71 A HA -0.162 4.159 4.320 0.000 0.000 0.218 71 A C 2.162 179.699 177.584 -0.078 0.000 1.169 71 A CA 1.051 53.056 52.037 -0.054 0.000 0.635 71 A CB -0.200 18.757 19.000 -0.072 0.000 0.810 71 A HN 0.350 nan 8.150 nan 0.000 0.445 72 Q N -0.431 119.322 119.800 -0.078 0.000 2.432 72 Q HA 0.153 4.493 4.340 0.000 0.000 0.205 72 Q C 1.921 177.927 176.000 0.010 0.000 0.945 72 Q CA 0.260 56.008 55.803 -0.091 0.000 0.924 72 Q CB -0.309 28.384 28.738 -0.075 0.000 1.016 72 Q HN 0.718 nan 8.270 nan 0.000 0.503 73 L N 0.935 122.172 121.223 0.023 0.000 2.021 73 L HA -0.225 4.115 4.340 0.000 0.000 0.215 73 L C -0.607 176.307 176.870 0.074 0.000 1.074 73 L CA 1.685 56.550 54.840 0.041 0.000 0.760 73 L CB -1.720 40.352 42.059 0.021 0.000 0.889 73 L HN 0.150 nan 8.230 nan 0.000 0.433 74 P HA -0.145 nan 4.420 nan 0.000 0.221 74 P C 0.751 178.086 177.300 0.057 0.000 1.145 74 P CA 1.427 64.575 63.100 0.081 0.000 0.795 74 P CB -0.071 31.634 31.700 0.007 0.000 0.775 75 H N -2.452 116.588 119.070 -0.051 0.000 2.539 75 H HA 0.245 4.801 4.556 0.000 0.000 0.269 75 H C 1.576 176.908 175.328 0.007 0.000 0.980 75 H CA 0.513 56.542 56.048 -0.032 0.000 1.152 75 H CB -0.321 29.418 29.762 -0.038 0.000 1.407 75 H HN 0.123 nan 8.280 nan 0.000 0.564 76 L N -0.753 120.548 121.223 0.131 0.000 2.624 76 L HA 0.211 4.551 4.340 0.000 0.000 0.222 76 L C 0.062 177.026 176.870 0.157 0.000 1.046 76 L CA -0.050 54.862 54.840 0.121 0.000 0.872 76 L CB 0.819 42.929 42.059 0.087 0.000 1.190 76 L HN 0.077 nan 8.230 nan 0.000 0.487 77 V N -3.713 116.224 119.914 0.037 0.000 3.040 77 V HA 0.668 4.789 4.120 0.000 0.000 0.312 77 V C -2.847 173.162 176.094 -0.141 0.000 1.115 77 V CA -2.181 60.016 62.300 -0.172 0.000 0.998 77 V CB 1.913 33.581 31.823 -0.258 0.000 1.042 77 V HN -0.167 nan 8.190 nan 0.000 0.433 78 P HA 0.397 nan 4.420 nan 0.000 0.276 78 P C -2.455 174.788 177.300 -0.096 0.000 1.252 78 P CA -1.758 61.273 63.100 -0.115 0.000 0.802 78 P CB 0.598 32.220 31.700 -0.129 0.000 1.035 79 P HA -0.220 nan 4.420 nan 0.000 0.216 79 P C 1.182 178.446 177.300 -0.061 0.000 1.154 79 P CA 1.778 64.853 63.100 -0.043 0.000 0.865 79 P CB -0.133 31.529 31.700 -0.063 0.000 0.789 80 E N -1.556 118.599 120.200 -0.075 0.000 2.209 80 E HA -0.128 4.222 4.350 0.000 0.000 0.196 80 E C 1.632 178.181 176.600 -0.086 0.000 0.993 80 E CA 1.275 57.632 56.400 -0.071 0.000 0.819 80 E CB -0.721 28.938 29.700 -0.068 0.000 0.745 80 E HN 0.355 nan 8.360 nan 0.000 0.477 81 M N -0.966 118.555 119.600 -0.132 0.000 2.333 81 M HA 0.233 4.713 4.480 0.000 0.000 0.257 81 M C 1.377 177.618 176.300 -0.097 0.000 1.078 81 M CA -0.070 55.148 55.300 -0.137 0.000 1.005 81 M CB 0.353 32.796 32.600 -0.262 0.000 1.444 81 M HN 0.081 nan 8.290 nan 0.000 0.496 82 M N 0.153 119.709 119.600 -0.073 0.000 2.086 82 M HA -0.211 4.269 4.480 0.000 0.000 0.261 82 M C 2.072 178.353 176.300 -0.031 0.000 1.067 82 M CA 1.841 57.116 55.300 -0.043 0.000 1.116 82 M CB -0.432 32.157 32.600 -0.018 0.000 1.348 82 M HN 0.204 nan 8.290 nan 0.000 0.407 83 E N 0.767 120.951 120.200 -0.027 0.000 2.072 83 E HA -0.185 4.165 4.350 0.000 0.000 0.191 83 E C 1.896 178.484 176.600 -0.020 0.000 0.985 83 E CA 1.414 57.803 56.400 -0.018 0.000 0.801 83 E CB -0.340 29.351 29.700 -0.014 0.000 0.750 83 E HN 0.405 nan 8.360 nan 0.000 0.452 84 M N -0.313 119.274 119.600 -0.021 0.000 2.108 84 M HA -0.188 4.292 4.480 0.000 0.000 0.261 84 M C 1.912 178.192 176.300 -0.032 0.000 1.066 84 M CA 1.969 57.260 55.300 -0.015 0.000 1.107 84 M CB -0.064 32.538 32.600 0.003 0.000 1.356 84 M HN 0.068 nan 8.290 nan 0.000 0.406 85 S N 0.258 115.931 115.700 -0.046 0.000 2.371 85 S HA -0.049 4.421 4.470 0.000 0.000 0.224 85 S C 1.763 176.312 174.600 -0.084 0.000 1.029 85 S CA 0.986 59.132 58.200 -0.089 0.000 0.978 85 S CB -0.319 62.832 63.200 -0.082 0.000 0.833 85 S HN 0.532 nan 8.310 nan 0.000 0.466 86 R N 1.341 121.818 120.500 -0.038 0.000 2.081 86 R HA -0.072 4.268 4.340 0.000 0.000 0.235 86 R C 2.441 178.739 176.300 -0.004 0.000 1.131 86 R CA 1.362 57.456 56.100 -0.010 0.000 0.960 86 R CB -0.250 30.050 30.300 -0.000 0.000 0.856 86 R HN 0.341 nan 8.270 nan 0.000 0.436 87 K N 0.387 120.779 120.400 -0.014 0.000 2.057 87 K HA -0.106 4.214 4.320 0.000 0.000 0.207 87 K C 1.994 178.589 176.600 -0.008 0.000 1.049 87 K CA 1.796 58.078 56.287 -0.007 0.000 0.931 87 K CB 0.035 32.528 32.500 -0.011 0.000 0.714 87 K HN -0.004 nan 8.250 nan 0.000 0.440 88 S N 0.288 115.961 115.700 -0.045 0.000 2.387 88 S HA -0.079 4.392 4.470 0.000 0.000 0.226 88 S C 1.889 176.505 174.600 0.027 0.000 1.026 88 S CA 1.003 59.175 58.200 -0.047 0.000 0.972 88 S CB -0.044 63.056 63.200 -0.168 0.000 0.814 88 S HN 0.135 nan 8.310 nan 0.000 0.477 89 V N 1.725 121.637 119.914 -0.004 0.000 2.287 89 V HA -0.191 3.930 4.120 0.000 0.000 0.248 89 V C 2.600 178.830 176.094 0.227 0.000 1.053 89 V CA 2.047 64.467 62.300 0.200 0.000 1.027 89 V CB -0.595 31.349 31.823 0.201 0.000 0.646 89 V HN 0.373 nan 8.190 nan 0.000 0.447 90 E N 0.445 120.721 120.200 0.127 0.000 2.077 90 E HA -0.150 4.200 4.350 0.000 0.000 0.193 90 E C 2.126 178.778 176.600 0.087 0.000 0.989 90 E CA 1.607 58.070 56.400 0.105 0.000 0.800 90 E CB -0.517 29.220 29.700 0.062 0.000 0.746 90 E HN 0.527 nan 8.360 nan 0.000 0.452 91 A N -0.850 122.007 122.820 0.062 0.000 2.015 91 A HA -0.114 4.206 4.320 0.000 0.000 0.219 91 A C 2.061 179.661 177.584 0.026 0.000 1.163 91 A CA 1.366 53.423 52.037 0.032 0.000 0.646 91 A CB -0.302 18.703 19.000 0.008 0.000 0.806 91 A HN 0.431 nan 8.150 nan 0.000 0.448 92 c N -0.582 118.051 118.600 0.055 0.000 3.104 92 c HA 0.204 4.774 4.570 0.000 0.000 0.284 92 c C 2.301 176.373 174.090 -0.031 0.000 1.326 92 c CA -0.087 56.222 56.329 -0.034 0.000 1.725 92 c CB -1.098 41.363 42.510 -0.081 0.000 2.156 92 c HN 0.788 nan 8.230 nan 0.000 0.638 93 R N 0.955 121.541 120.500 0.144 0.000 2.189 93 R HA -0.053 4.287 4.340 0.000 0.000 0.223 93 R C 0.411 176.909 176.300 0.329 0.000 1.092 93 R CA 1.575 57.889 56.100 0.357 0.000 0.989 93 R CB -0.314 30.209 30.300 0.373 0.000 0.876 93 R HN 0.333 nan 8.270 nan 0.000 0.457 94 D N 0.210 120.686 120.400 0.127 0.000 2.398 94 D HA 0.059 4.699 4.640 0.000 0.000 0.210 94 D C 0.897 177.138 176.300 -0.099 0.000 1.094 94 D CA 0.291 54.288 54.000 -0.005 0.000 0.839 94 D CB 0.619 41.401 40.800 -0.030 0.000 0.963 94 D HN 0.146 nan 8.370 nan 0.000 0.506 95 T N 0.348 114.888 114.554 -0.023 0.000 2.699 95 T HA -0.222 4.128 4.350 0.000 0.000 0.268 95 T C 1.754 176.507 174.700 0.088 0.000 1.036 95 T CA 1.760 63.858 62.100 -0.003 0.000 1.147 95 T CB -0.420 68.406 68.868 -0.070 0.000 0.862 95 T HN 0.551 nan 8.240 nan 0.000 0.446 96 H N 1.145 120.267 119.070 0.085 0.000 2.489 96 H HA 0.106 4.663 4.556 0.000 0.000 0.293 96 H C 1.900 177.315 175.328 0.146 0.000 1.066 96 H CA 1.155 57.295 56.048 0.154 0.000 1.305 96 H CB -0.279 29.562 29.762 0.131 0.000 1.386 96 H HN 0.253 nan 8.280 nan 0.000 0.551 97 K N 0.315 120.429 120.400 -0.478 0.000 2.362 97 K HA -0.076 4.244 4.320 0.000 0.000 0.200 97 K C 1.733 178.206 176.600 -0.212 0.000 1.046 97 K CA 1.163 57.247 56.287 -0.338 0.000 0.952 97 K CB 0.091 32.376 32.500 -0.359 0.000 0.753 97 K HN 0.580 nan 8.250 nan 0.000 0.466 98 Q N -0.485 119.151 119.800 -0.273 0.000 2.451 98 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 98 Q C -0.402 175.076 176.000 -0.871 0.000 0.947 98 Q CA 0.468 55.920 55.803 -0.584 0.000 0.937 98 Q CB 0.268 28.535 28.738 -0.785 0.000 1.025 98 Q HN 0.121 nan 8.270 nan 0.000 0.511 99 F N -1.257 118.681 119.950 -0.021 0.000 2.577 99 F HA 0.347 4.875 4.527 0.000 0.000 0.318 99 F C 0.847 176.660 175.800 0.023 0.000 1.065 99 F CA -0.967 57.035 58.000 0.003 0.000 0.929 99 F CB 1.664 40.671 39.000 0.011 0.000 1.237 99 F HN -0.378 nan 8.300 nan 0.000 0.468 100 K N -0.532 119.986 120.400 0.196 0.000 2.313 100 K HA 0.069 4.389 4.320 0.000 0.000 0.197 100 K C 0.337 177.010 176.600 0.123 0.000 1.061 100 K CA 0.160 56.523 56.287 0.125 0.000 0.980 100 K CB 0.430 32.975 32.500 0.076 0.000 0.888 100 K HN 0.414 nan 8.250 nan 0.000 0.502 101 E N 1.393 121.669 120.200 0.127 0.000 2.283 101 E HA 0.012 4.362 4.350 0.000 0.000 0.278 101 E C 0.596 177.247 176.600 0.084 0.000 1.027 101 E CA 0.041 56.493 56.400 0.088 0.000 0.843 101 E CB 1.510 31.250 29.700 0.066 0.000 1.062 101 E HN 0.154 nan 8.360 nan 0.000 0.401 102 S N 3.058 118.801 115.700 0.072 0.000 2.370 102 S HA -0.193 4.278 4.470 0.000 0.000 0.226 102 S C 1.947 176.579 174.600 0.054 0.000 1.033 102 S CA 1.413 59.656 58.200 0.071 0.000 1.011 102 S CB -0.549 62.693 63.200 0.069 0.000 0.852 102 S HN 0.679 nan 8.310 nan 0.000 0.457 103 c N 1.706 120.330 118.600 0.039 0.000 2.446 103 c HA 0.078 4.648 4.570 0.000 0.000 0.277 103 c C 2.874 176.956 174.090 -0.014 0.000 1.275 103 c CA 0.991 57.330 56.329 0.017 0.000 1.727 103 c CB -1.382 41.129 42.510 0.002 0.000 2.010 103 c HN 0.804 nan 8.230 nan 0.000 0.486 104 E N 1.148 121.321 120.200 -0.046 0.000 2.077 104 E HA -0.186 4.164 4.350 0.000 0.000 0.193 104 E C 2.253 178.729 176.600 -0.206 0.000 0.989 104 E CA 1.436 57.749 56.400 -0.146 0.000 0.800 104 E CB -0.231 29.380 29.700 -0.148 0.000 0.746 104 E HN 0.490 nan 8.360 nan 0.000 0.452 105 R N -0.336 120.135 120.500 -0.048 0.000 2.091 105 R HA -0.125 4.215 4.340 0.000 0.000 0.238 105 R C 2.409 178.684 176.300 -0.040 0.000 1.136 105 R CA 1.624 57.744 56.100 0.034 0.000 0.959 105 R CB -0.422 29.974 30.300 0.160 0.000 0.856 105 R HN 0.141 nan 8.270 nan 0.000 0.437 106 V N -0.147 119.752 119.914 -0.025 0.000 2.323 106 V HA -0.248 3.873 4.120 0.000 0.000 0.244 106 V C 1.922 177.915 176.094 -0.169 0.000 1.041 106 V CA 1.647 63.918 62.300 -0.048 0.000 1.025 106 V CB -0.672 31.177 31.823 0.043 0.000 0.656 106 V HN 0.296 nan 8.190 nan 0.000 0.451 107 Y N 1.201 121.363 120.300 -0.230 0.000 2.128 107 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 107 Y C 2.721 178.401 175.900 -0.368 0.000 1.154 107 Y CA 1.961 59.895 58.100 -0.276 0.000 1.149 107 Y CB -0.207 38.108 38.460 -0.242 0.000 0.976 107 Y HN 0.201 nan 8.280 nan 0.000 0.505 108 Q N -0.529 119.027 119.800 -0.408 0.000 2.170 108 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 108 Q C 2.199 177.866 176.000 -0.554 0.000 0.976 108 Q CA 1.920 57.414 55.803 -0.514 0.000 0.858 108 Q CB -0.707 27.642 28.738 -0.650 0.000 0.907 108 Q HN 0.514 nan 8.270 nan 0.000 0.433 109 T N 1.282 115.506 114.554 -0.549 0.000 2.737 109 T HA -0.067 4.283 4.350 0.000 0.000 0.265 109 T C 1.904 175.878 174.700 -1.210 0.000 1.038 109 T CA 1.352 62.983 62.100 -0.783 0.000 1.144 109 T CB -0.211 68.220 68.868 -0.728 0.000 0.866 109 T HN 0.406 nan 8.240 nan 0.000 0.434 110 A N 1.669 123.859 122.820 -1.049 0.000 1.902 110 A HA -0.128 4.192 4.320 0.000 0.000 0.217 110 A C 2.219 178.983 177.584 -1.367 0.000 1.181 110 A CA 1.975 53.358 52.037 -1.090 0.000 0.623 110 A CB -0.549 17.784 19.000 -1.112 0.000 0.818 110 A HN 0.489 nan 8.150 nan 0.000 0.443 111 K N -0.597 118.974 120.400 -1.382 0.000 2.057 111 K HA -0.198 4.122 4.320 0.000 0.000 0.207 111 K C 2.149 178.248 176.600 -0.835 0.000 1.049 111 K CA 1.617 57.141 56.287 -1.272 0.000 0.931 111 K CB -0.550 31.425 32.500 -0.874 0.000 0.714 111 K HN 0.518 nan 8.250 nan 0.000 0.440 112 c N 0.700 118.891 118.600 -0.682 0.000 2.413 112 c HA -0.124 4.447 4.570 0.000 0.000 0.276 112 c C 2.417 176.261 174.090 -0.410 0.000 1.248 112 c CA 0.562 56.613 56.329 -0.463 0.000 1.742 112 c CB -1.344 40.928 42.510 -0.397 0.000 2.017 112 c HN 0.542 nan 8.230 nan 0.000 0.481 113 F N 2.291 121.872 119.950 -0.616 0.000 2.126 113 F HA -0.090 4.438 4.527 0.000 0.000 0.299 113 F C 2.939 178.112 175.800 -1.045 0.000 1.096 113 F CA 1.766 59.344 58.000 -0.703 0.000 1.255 113 F CB -1.520 37.065 39.000 -0.693 0.000 0.997 113 F HN 0.436 nan 8.300 nan 0.000 0.479 114 S N -0.449 114.618 115.700 -1.054 0.000 2.402 114 S HA -0.166 4.304 4.470 0.000 0.000 0.229 114 S C 1.728 176.089 174.600 -0.399 0.000 1.021 114 S CA 1.323 58.980 58.200 -0.905 0.000 0.974 114 S CB -0.563 62.224 63.200 -0.688 0.000 0.800 114 S HN 0.530 nan 8.310 nan 0.000 0.484 115 E N 1.116 121.106 120.200 -0.351 0.000 2.170 115 E HA 0.024 4.374 4.350 0.000 0.000 0.191 115 E C 1.996 178.509 176.600 -0.144 0.000 0.981 115 E CA 0.565 56.851 56.400 -0.190 0.000 0.830 115 E CB -0.155 29.439 29.700 -0.177 0.000 0.775 115 E HN 0.628 nan 8.360 nan 0.000 0.470 116 N N 1.190 119.788 118.700 -0.171 0.000 2.424 116 N HA -0.018 4.722 4.740 0.000 0.000 0.178 116 N C 0.061 175.518 175.510 -0.089 0.000 1.060 116 N CA 0.102 53.088 53.050 -0.106 0.000 0.901 116 N CB 0.258 38.695 38.487 -0.084 0.000 0.979 116 N HN -0.056 nan 8.380 nan 0.000 0.451 117 A N 2.006 124.749 122.820 -0.128 0.000 2.561 117 A HA -0.062 4.258 4.320 0.000 0.000 0.251 117 A C 0.433 178.016 177.584 -0.002 0.000 1.062 117 A CA 0.172 52.178 52.037 -0.051 0.000 0.761 117 A CB -0.055 18.939 19.000 -0.009 0.000 0.986 117 A HN 0.491 nan 8.150 nan 0.000 0.510 118 D N 1.762 122.167 120.400 0.009 0.000 2.325 118 D HA 0.354 4.994 4.640 0.000 0.000 0.225 118 D C 0.573 176.892 176.300 0.031 0.000 1.096 118 D CA 0.647 54.656 54.000 0.015 0.000 0.844 118 D CB 0.012 40.815 40.800 0.005 0.000 0.925 118 D HN 0.611 nan 8.370 nan 0.000 0.513 119 G N -0.948 107.885 108.800 0.055 0.000 2.782 119 G HA2 0.349 4.309 3.960 0.000 0.000 0.304 119 G HA3 0.349 4.309 3.960 0.000 0.000 0.304 119 G C -1.234 173.734 174.900 0.115 0.000 1.315 119 G CA -0.971 44.170 45.100 0.068 0.000 0.791 119 G HN 0.067 nan 8.290 nan 0.000 0.519 120 Q N -0.317 119.554 119.800 0.118 0.000 2.337 120 Q HA 0.351 4.691 4.340 0.000 0.000 0.270 120 Q C -1.277 174.869 176.000 0.243 0.000 1.002 120 Q CA 0.293 56.194 55.803 0.163 0.000 0.888 120 Q CB 1.413 30.225 28.738 0.124 0.000 1.222 120 Q HN 0.375 nan 8.270 nan 0.000 0.400 121 F N 2.889 122.918 119.950 0.132 0.000 2.495 121 F HA 0.532 5.059 4.527 0.000 0.000 0.327 121 F C -0.897 175.060 175.800 0.262 0.000 1.103 121 F CA -0.856 57.252 58.000 0.180 0.000 0.949 121 F CB 1.118 40.219 39.000 0.168 0.000 1.142 121 F HN 0.415 nan 8.300 nan 0.000 0.457 122 M N 6.371 125.740 119.600 -0.386 0.000 2.327 122 M HA 0.224 4.704 4.480 0.000 0.000 0.298 122 M C -1.502 174.657 176.300 -0.234 0.000 1.065 122 M CA -0.466 54.756 55.300 -0.130 0.000 0.916 122 M CB 2.346 34.977 32.600 0.053 0.000 1.630 122 M HN 0.622 nan 8.290 nan 0.000 0.442 123 W N 4.725 125.951 121.300 -0.124 0.000 2.606 123 W HA 0.490 5.150 4.660 0.000 0.000 0.332 123 W C -2.837 173.707 176.519 0.041 0.000 1.052 123 W CA -1.651 55.705 57.345 0.017 0.000 1.223 123 W CB 1.800 31.442 29.460 0.302 0.000 1.383 123 W HN 0.358 nan 8.180 nan 0.000 0.524 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.965 63.100 -0.225 0.000 0.800 124 P CB 0.000 31.469 31.700 -0.386 0.000 0.726