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 1vhb_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDQQTINIIK ATVPVLKEHG VTITTTFYKN LFAKHPEVRP LFXXXXXXXX DATA SEQUENCE XQPKALAMTV LAAAQNIENL PAILPAVKKI AVKHCQAGVA AAHYPIVGQE DATA SEQUENCE LLGAIKEVLG DAATDDILDA WGKAYGVIAD VFIQVEADLY AQAV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.848 176.870 -0.038 0.000 1.165 2 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 2 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 3 D N 0.849 121.226 120.400 -0.038 0.000 2.304 3 D HA 0.003 4.642 4.640 -0.002 0.000 0.250 3 D C 0.740 177.014 176.300 -0.043 0.000 1.107 3 D CA 0.029 54.009 54.000 -0.035 0.000 0.885 3 D CB 2.153 42.936 40.800 -0.029 0.000 1.192 3 D HN 0.059 nan 8.370 nan 0.000 0.436 4 Q N 2.218 121.997 119.800 -0.036 0.000 2.096 4 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 4 Q C 1.882 177.858 176.000 -0.041 0.000 0.982 4 Q CA 1.958 57.739 55.803 -0.037 0.000 0.850 4 Q CB -0.123 28.598 28.738 -0.028 0.000 0.901 4 Q HN 0.568 nan 8.270 nan 0.000 0.422 5 Q N -0.735 119.044 119.800 -0.034 0.000 2.096 5 Q HA -0.139 4.200 4.340 -0.002 0.000 0.204 5 Q C 1.847 177.815 176.000 -0.053 0.000 0.982 5 Q CA 2.422 58.205 55.803 -0.034 0.000 0.850 5 Q CB -0.727 27.997 28.738 -0.023 0.000 0.901 5 Q HN 0.442 nan 8.270 nan 0.000 0.422 6 T N 0.985 115.500 114.554 -0.065 0.000 2.674 6 T HA -0.103 4.246 4.350 -0.002 0.000 0.265 6 T C 1.702 176.316 174.700 -0.143 0.000 1.039 6 T CA 1.445 63.484 62.100 -0.103 0.000 1.150 6 T CB -0.276 68.534 68.868 -0.098 0.000 0.864 6 T HN 0.275 nan 8.240 nan 0.000 0.427 7 I N 1.695 122.196 120.570 -0.115 0.000 2.194 7 I HA -0.254 3.915 4.170 -0.002 0.000 0.246 7 I C 2.133 178.187 176.117 -0.104 0.000 1.093 7 I CA 1.639 62.867 61.300 -0.120 0.000 1.355 7 I CB -0.773 37.178 38.000 -0.083 0.000 1.046 7 I HN 0.419 nan 8.210 nan 0.000 0.413 8 N N 0.995 119.652 118.700 -0.071 0.000 2.166 8 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 8 N C 1.908 177.391 175.510 -0.047 0.000 1.019 8 N CA 1.042 54.064 53.050 -0.047 0.000 0.856 8 N CB -0.044 38.426 38.487 -0.028 0.000 0.993 8 N HN 0.326 nan 8.380 nan 0.000 0.426 9 I N 0.740 121.270 120.570 -0.067 0.000 2.394 9 I HA -0.173 3.996 4.170 -0.002 0.000 0.251 9 I C 1.664 177.732 176.117 -0.083 0.000 1.136 9 I CA 0.668 61.939 61.300 -0.049 0.000 1.425 9 I CB -0.263 37.704 38.000 -0.055 0.000 1.079 9 I HN 0.154 nan 8.210 nan 0.000 0.425 10 I N 1.361 121.785 120.570 -0.244 0.000 2.202 10 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 10 I C 2.453 178.534 176.117 -0.061 0.000 1.091 10 I CA 1.539 62.605 61.300 -0.390 0.000 1.368 10 I CB -1.135 36.510 38.000 -0.592 0.000 1.058 10 I HN 0.206 nan 8.210 nan 0.000 0.410 11 K N 0.697 121.065 120.400 -0.054 0.000 2.103 11 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 11 K C 2.147 178.777 176.600 0.050 0.000 1.048 11 K CA 1.694 57.985 56.287 0.007 0.000 0.930 11 K CB -0.180 32.312 32.500 -0.013 0.000 0.716 11 K HN 0.321 nan 8.250 nan 0.000 0.444 12 A N 0.740 123.590 122.820 0.050 0.000 1.929 12 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 12 A C 2.159 179.814 177.584 0.118 0.000 1.176 12 A CA 1.937 54.016 52.037 0.069 0.000 0.628 12 A CB -0.601 18.431 19.000 0.054 0.000 0.816 12 A HN 0.458 nan 8.150 nan 0.000 0.444 13 T N -3.069 111.601 114.554 0.193 0.000 3.044 13 T HA 0.057 4.406 4.350 -0.002 0.000 0.255 13 T C 1.643 176.519 174.700 0.293 0.000 1.073 13 T CA 0.846 63.107 62.100 0.269 0.000 1.125 13 T CB -0.512 68.618 68.868 0.436 0.000 0.908 13 T HN 0.055 nan 8.240 nan 0.000 0.480 14 V N 2.912 123.056 119.914 0.384 0.000 2.278 14 V HA -0.147 3.971 4.120 -0.002 0.000 0.251 14 V C -0.166 176.014 176.094 0.144 0.000 1.062 14 V CA 2.025 64.519 62.300 0.324 0.000 1.038 14 V CB -1.991 30.013 31.823 0.302 0.000 0.646 14 V HN 0.395 nan 8.190 nan 0.000 0.447 15 P HA -0.093 nan 4.420 nan 0.000 0.216 15 P C 1.892 179.218 177.300 0.044 0.000 1.150 15 P CA 1.194 64.332 63.100 0.063 0.000 0.837 15 P CB -0.094 31.640 31.700 0.056 0.000 0.786 16 V N -0.861 119.094 119.914 0.069 0.000 2.358 16 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 16 V C 2.294 178.444 176.094 0.094 0.000 1.047 16 V CA 1.471 63.819 62.300 0.079 0.000 1.035 16 V CB -1.120 30.761 31.823 0.096 0.000 0.658 16 V HN 0.032 nan 8.190 nan 0.000 0.452 17 L N -0.010 121.236 121.223 0.039 0.000 2.056 17 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 17 L C 2.365 179.227 176.870 -0.012 0.000 1.078 17 L CA 1.702 56.528 54.840 -0.023 0.000 0.749 17 L CB -1.186 40.759 42.059 -0.189 0.000 0.901 17 L HN 0.321 nan 8.230 nan 0.000 0.433 18 K N -0.460 119.932 120.400 -0.013 0.000 2.147 18 K HA -0.224 4.095 4.320 -0.002 0.000 0.205 18 K C 1.913 178.475 176.600 -0.063 0.000 1.049 18 K CA 1.214 57.486 56.287 -0.024 0.000 0.936 18 K CB -0.080 32.419 32.500 -0.003 0.000 0.722 18 K HN 0.318 nan 8.250 nan 0.000 0.446 19 E N 0.256 120.388 120.200 -0.114 0.000 2.265 19 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 19 E C 0.743 177.070 176.600 -0.455 0.000 0.996 19 E CA 0.866 57.105 56.400 -0.268 0.000 0.832 19 E CB 0.210 29.726 29.700 -0.306 0.000 0.756 19 E HN 0.339 nan 8.360 nan 0.000 0.491 20 H N -1.688 117.363 119.070 -0.032 0.000 2.469 20 H HA 0.191 4.746 4.556 -0.002 0.000 0.286 20 H C 1.415 176.719 175.328 -0.040 0.000 1.106 20 H CA 0.426 56.452 56.048 -0.035 0.000 1.055 20 H CB 0.652 30.386 29.762 -0.046 0.000 1.618 20 H HN 0.231 nan 8.280 nan 0.000 0.559 21 G N 0.948 109.755 108.800 0.011 0.000 2.574 21 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.220 21 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.220 21 G C 1.705 176.616 174.900 0.020 0.000 1.173 21 G CA 1.425 46.527 45.100 0.003 0.000 0.772 21 G HN 0.286 nan 8.290 nan 0.000 0.585 22 V N 0.823 120.753 119.914 0.027 0.000 2.332 22 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 22 V C 3.103 179.222 176.094 0.043 0.000 1.055 22 V CA 2.444 64.765 62.300 0.035 0.000 1.038 22 V CB -1.164 30.677 31.823 0.029 0.000 0.651 22 V HN 0.424 nan 8.190 nan 0.000 0.450 23 T N 0.111 114.694 114.554 0.049 0.000 2.821 23 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 23 T C 1.852 176.564 174.700 0.020 0.000 1.046 23 T CA 1.443 63.565 62.100 0.035 0.000 1.139 23 T CB -0.213 68.676 68.868 0.034 0.000 0.871 23 T HN 0.337 nan 8.240 nan 0.000 0.454 24 I N 1.178 121.754 120.570 0.009 0.000 2.252 24 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 24 I C 2.696 178.822 176.117 0.016 0.000 1.102 24 I CA 1.165 62.450 61.300 -0.025 0.000 1.385 24 I CB -0.738 37.216 38.000 -0.078 0.000 1.064 24 I HN 0.254 nan 8.210 nan 0.000 0.414 25 T N 0.326 114.903 114.554 0.038 0.000 2.674 25 T HA -0.172 4.177 4.350 -0.002 0.000 0.265 25 T C 1.959 176.786 174.700 0.211 0.000 1.039 25 T CA 2.302 64.475 62.100 0.121 0.000 1.150 25 T CB -0.516 68.425 68.868 0.121 0.000 0.864 25 T HN 0.546 nan 8.240 nan 0.000 0.427 26 T N 0.391 115.023 114.554 0.129 0.000 2.821 26 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 26 T C 2.114 176.852 174.700 0.064 0.000 1.046 26 T CA 1.626 63.789 62.100 0.106 0.000 1.139 26 T CB -1.045 67.856 68.868 0.055 0.000 0.871 26 T HN 0.285 nan 8.240 nan 0.000 0.454 27 T N 1.592 116.171 114.554 0.042 0.000 2.777 27 T HA 0.041 4.390 4.350 -0.002 0.000 0.266 27 T C 1.344 176.029 174.700 -0.024 0.000 1.040 27 T CA 1.213 63.314 62.100 0.001 0.000 1.141 27 T CB -0.590 68.275 68.868 -0.004 0.000 0.868 27 T HN 0.451 nan 8.240 nan 0.000 0.444 28 F N 1.036 120.886 119.950 -0.166 0.000 2.102 28 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 28 F C 1.987 177.547 175.800 -0.399 0.000 1.105 28 F CA 1.076 58.902 58.000 -0.289 0.000 1.239 28 F CB -0.572 38.209 39.000 -0.364 0.000 0.991 28 F HN 0.102 nan 8.300 nan 0.000 0.474 29 Y N 0.654 120.655 120.300 -0.498 0.000 2.224 29 Y HA -0.177 4.373 4.550 -0.001 0.000 0.289 29 Y C 2.498 177.989 175.900 -0.680 0.000 1.146 29 Y CA 1.920 59.524 58.100 -0.826 0.000 1.182 29 Y CB -0.880 37.273 38.460 -0.512 0.000 0.983 29 Y HN 0.059 nan 8.280 nan 0.000 0.524 30 K N 0.722 121.009 120.400 -0.189 0.000 2.009 30 K HA -0.166 4.152 4.320 -0.002 0.000 0.210 30 K C 1.600 178.110 176.600 -0.149 0.000 1.049 30 K CA 1.960 58.181 56.287 -0.110 0.000 0.929 30 K CB -0.488 31.980 32.500 -0.054 0.000 0.714 30 K HN 0.148 nan 8.250 nan 0.000 0.440 31 N N 0.441 119.017 118.700 -0.207 0.000 2.142 31 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 31 N C 1.602 176.994 175.510 -0.197 0.000 1.023 31 N CA 1.188 54.134 53.050 -0.173 0.000 0.852 31 N CB -0.441 37.956 38.487 -0.151 0.000 0.998 31 N HN 0.188 nan 8.380 nan 0.000 0.424 32 L N 0.256 121.205 121.223 -0.457 0.000 1.989 32 L HA -0.077 4.262 4.340 -0.002 0.000 0.211 32 L C 1.735 178.578 176.870 -0.045 0.000 1.071 32 L CA 1.668 56.259 54.840 -0.415 0.000 0.749 32 L CB -0.754 40.644 42.059 -1.102 0.000 0.890 32 L HN -0.043 nan 8.230 nan 0.000 0.431 33 F N -0.017 119.833 119.950 -0.167 0.000 2.234 33 F HA 0.024 4.549 4.527 -0.003 0.000 0.299 33 F C 2.527 178.283 175.800 -0.074 0.000 1.087 33 F CA 0.601 58.539 58.000 -0.103 0.000 1.340 33 F CB -1.727 37.202 39.000 -0.119 0.000 1.031 33 F HN 0.230 nan 8.300 nan 0.000 0.500 34 A N 0.245 123.119 122.820 0.091 0.000 1.872 34 A HA -0.152 4.167 4.320 -0.002 0.000 0.214 34 A C 2.164 179.718 177.584 -0.050 0.000 1.187 34 A CA 1.329 53.373 52.037 0.012 0.000 0.614 34 A CB -0.517 18.470 19.000 -0.022 0.000 0.826 34 A HN 0.318 nan 8.150 nan 0.000 0.442 35 K N -0.883 119.448 120.400 -0.115 0.000 2.418 35 K HA 0.043 4.362 4.320 -0.002 0.000 0.195 35 K C -0.356 175.864 176.600 -0.633 0.000 1.035 35 K CA 0.574 56.647 56.287 -0.356 0.000 1.003 35 K CB 0.112 32.356 32.500 -0.426 0.000 0.793 35 K HN 0.586 nan 8.250 nan 0.000 0.494 36 H N -0.410 118.678 119.070 0.030 0.000 2.514 36 H HA 0.137 4.692 4.556 -0.002 0.000 0.226 36 H C -2.327 173.047 175.328 0.076 0.000 1.421 36 H CA -1.661 54.419 56.048 0.052 0.000 1.394 36 H CB 1.052 30.847 29.762 0.055 0.000 1.701 36 H HN -0.035 nan 8.280 nan 0.000 0.515 37 P HA -0.221 nan 4.420 nan 0.000 0.218 37 P C 1.736 179.073 177.300 0.062 0.000 1.146 37 P CA 1.259 64.390 63.100 0.052 0.000 0.813 37 P CB 0.366 32.074 31.700 0.013 0.000 0.778 38 E N 0.516 120.776 120.200 0.099 0.000 2.333 38 E HA -0.107 4.242 4.350 -0.002 0.000 0.198 38 E C 1.597 178.262 176.600 0.110 0.000 1.007 38 E CA 1.494 57.952 56.400 0.097 0.000 0.845 38 E CB -1.187 28.581 29.700 0.114 0.000 0.766 38 E HN 0.312 nan 8.360 nan 0.000 0.507 39 V N -1.538 118.465 119.914 0.147 0.000 3.608 39 V HA 0.158 4.277 4.120 -0.002 0.000 0.269 39 V C 2.119 178.324 176.094 0.184 0.000 1.245 39 V CA 0.326 62.716 62.300 0.149 0.000 1.138 39 V CB -0.521 31.424 31.823 0.203 0.000 0.841 39 V HN -0.042 nan 8.190 nan 0.000 0.451 40 R N 1.389 121.917 120.500 0.047 0.000 2.105 40 R HA -0.042 4.297 4.340 -0.002 0.000 0.239 40 R C -0.128 176.145 176.300 -0.045 0.000 1.135 40 R CA 2.035 58.043 56.100 -0.154 0.000 0.967 40 R CB -2.004 28.110 30.300 -0.310 0.000 0.861 40 R HN 0.489 nan 8.270 nan 0.000 0.442 41 P HA -0.119 nan 4.420 nan 0.000 0.222 41 P C 0.857 178.151 177.300 -0.009 0.000 1.147 41 P CA 1.092 64.186 63.100 -0.009 0.000 0.790 41 P CB 0.034 31.733 31.700 -0.002 0.000 0.780 42 L N -3.294 117.916 121.223 -0.022 0.000 2.291 42 L HA -0.010 4.329 4.340 -0.002 0.000 0.214 42 L C 1.065 177.786 176.870 -0.249 0.000 1.120 42 L CA 0.641 55.380 54.840 -0.168 0.000 0.799 42 L CB -0.414 41.444 42.059 -0.334 0.000 0.925 42 L HN -0.043 nan 8.230 nan 0.000 0.446 54 P HA 0.056 nan 4.420 nan 0.000 0.266 54 P C 0.058 177.491 177.300 0.220 0.000 1.419 54 P CA -0.200 63.028 63.100 0.213 0.000 1.112 54 P CB 0.447 32.342 31.700 0.325 0.000 1.438 55 K N 2.135 122.602 120.400 0.112 0.000 2.281 55 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 55 K C 1.488 178.196 176.600 0.181 0.000 1.046 55 K CA 1.058 57.427 56.287 0.137 0.000 0.938 55 K CB -0.493 32.045 32.500 0.064 0.000 0.737 55 K HN 0.403 nan 8.250 nan 0.000 0.458 56 A N 0.747 123.658 122.820 0.152 0.000 2.251 56 A HA 0.076 4.395 4.320 -0.002 0.000 0.209 56 A C 1.988 179.628 177.584 0.093 0.000 1.187 56 A CA -0.027 52.075 52.037 0.108 0.000 0.823 56 A CB -0.320 18.731 19.000 0.085 0.000 0.846 56 A HN 0.217 nan 8.150 nan 0.000 0.486 57 L N -0.390 120.919 121.223 0.142 0.000 1.971 57 L HA -0.253 4.086 4.340 -0.002 0.000 0.215 57 L C 2.764 179.573 176.870 -0.103 0.000 1.072 57 L CA 1.952 56.831 54.840 0.066 0.000 0.758 57 L CB -0.312 41.844 42.059 0.162 0.000 0.889 57 L HN 0.402 nan 8.230 nan 0.000 0.433 58 A N -0.821 121.860 122.820 -0.232 0.000 1.898 58 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 58 A C 2.161 179.653 177.584 -0.152 0.000 1.181 58 A CA 1.749 53.575 52.037 -0.352 0.000 0.620 58 A CB -0.443 18.264 19.000 -0.489 0.000 0.819 58 A HN 0.489 nan 8.150 nan 0.000 0.442 59 M N -0.131 119.429 119.600 -0.067 0.000 2.213 59 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 59 M C 2.050 178.361 176.300 0.018 0.000 1.062 59 M CA 1.774 57.063 55.300 -0.018 0.000 1.105 59 M CB -2.015 30.589 32.600 0.007 0.000 1.385 59 M HN 0.406 nan 8.290 nan 0.000 0.417 60 T N 0.711 115.282 114.554 0.028 0.000 2.867 60 T HA -0.054 4.295 4.350 -0.002 0.000 0.268 60 T C 2.104 176.859 174.700 0.092 0.000 1.057 60 T CA 1.033 63.174 62.100 0.069 0.000 1.136 60 T CB -0.231 68.689 68.868 0.087 0.000 0.874 60 T HN 0.145 nan 8.240 nan 0.000 0.466 61 V N 1.665 121.616 119.914 0.063 0.000 2.343 61 V HA -0.118 4.001 4.120 -0.002 0.000 0.247 61 V C 2.474 178.670 176.094 0.171 0.000 1.051 61 V CA 1.429 63.802 62.300 0.121 0.000 1.036 61 V CB -0.662 31.222 31.823 0.102 0.000 0.654 61 V HN 0.465 nan 8.190 nan 0.000 0.451 62 L N 0.069 121.363 121.223 0.118 0.000 2.046 62 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 62 L C 2.748 179.720 176.870 0.169 0.000 1.077 62 L CA 1.623 56.566 54.840 0.172 0.000 0.747 62 L CB -0.898 41.199 42.059 0.064 0.000 0.896 62 L HN 0.379 nan 8.230 nan 0.000 0.432 63 A N 0.120 123.008 122.820 0.113 0.000 1.933 63 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 63 A C 2.531 180.175 177.584 0.099 0.000 1.175 63 A CA 1.651 53.745 52.037 0.094 0.000 0.628 63 A CB -0.550 18.495 19.000 0.074 0.000 0.814 63 A HN 0.405 nan 8.150 nan 0.000 0.444 64 A N -0.192 122.700 122.820 0.121 0.000 1.930 64 A HA 0.221 4.540 4.320 -0.002 0.000 0.217 64 A C 2.467 180.107 177.584 0.092 0.000 1.175 64 A CA 1.838 53.941 52.037 0.111 0.000 0.627 64 A CB -0.900 18.193 19.000 0.155 0.000 0.815 64 A HN 1.005 nan 8.150 nan 0.000 0.443 65 A N -0.549 122.352 122.820 0.135 0.000 1.930 65 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 65 A C 2.163 179.777 177.584 0.049 0.000 1.175 65 A CA 1.759 53.851 52.037 0.091 0.000 0.627 65 A CB -0.563 18.573 19.000 0.227 0.000 0.815 65 A HN 0.677 nan 8.150 nan 0.000 0.443 66 Q N -0.215 119.642 119.800 0.095 0.000 2.226 66 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 66 Q C 0.220 176.239 176.000 0.031 0.000 0.975 66 Q CA 1.708 57.552 55.803 0.068 0.000 0.866 66 Q CB -0.114 28.674 28.738 0.084 0.000 0.915 66 Q HN 0.649 nan 8.270 nan 0.000 0.440 67 N N -0.045 118.672 118.700 0.028 0.000 2.321 67 N HA 0.097 4.836 4.740 -0.002 0.000 0.242 67 N C 0.362 175.869 175.510 -0.005 0.000 1.141 67 N CA -0.105 52.951 53.050 0.010 0.000 0.864 67 N CB 0.463 38.958 38.487 0.014 0.000 1.100 67 N HN 0.189 nan 8.380 nan 0.000 0.510 68 I N 1.074 121.634 120.570 -0.017 0.000 2.248 68 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 68 I C 1.547 177.643 176.117 -0.035 0.000 1.107 68 I CA 1.686 62.966 61.300 -0.034 0.000 1.373 68 I CB 0.133 38.092 38.000 -0.069 0.000 1.055 68 I HN 0.243 nan 8.210 nan 0.000 0.418 69 E N -0.604 119.577 120.200 -0.031 0.000 2.358 69 E HA -0.082 4.267 4.350 -0.002 0.000 0.195 69 E C 0.848 177.433 176.600 -0.024 0.000 1.010 69 E CA 0.453 56.836 56.400 -0.029 0.000 0.856 69 E CB -0.142 29.542 29.700 -0.026 0.000 0.795 69 E HN 0.510 nan 8.360 nan 0.000 0.504 70 N N 0.477 119.164 118.700 -0.021 0.000 2.642 70 N HA 0.130 4.869 4.740 -0.002 0.000 0.308 70 N C 0.665 176.161 175.510 -0.023 0.000 1.914 70 N CA -0.080 52.958 53.050 -0.021 0.000 0.893 70 N CB 0.376 38.853 38.487 -0.016 0.000 1.322 70 N HN 0.021 nan 8.380 nan 0.000 0.490 71 L N 0.494 121.700 121.223 -0.029 0.000 2.081 71 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 71 L C -0.796 176.045 176.870 -0.047 0.000 1.080 71 L CA 1.510 56.328 54.840 -0.036 0.000 0.754 71 L CB -1.183 40.850 42.059 -0.043 0.000 0.893 71 L HN 0.297 nan 8.230 nan 0.000 0.433 72 P HA -0.209 nan 4.420 nan 0.000 0.217 72 P C 1.376 178.649 177.300 -0.045 0.000 1.148 72 P CA 1.720 64.790 63.100 -0.050 0.000 0.828 72 P CB -0.036 31.640 31.700 -0.040 0.000 0.783 73 A N -0.084 122.716 122.820 -0.034 0.000 2.070 73 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 73 A C 1.915 179.482 177.584 -0.029 0.000 1.159 73 A CA 1.296 53.317 52.037 -0.027 0.000 0.656 73 A CB -1.439 17.550 19.000 -0.017 0.000 0.800 73 A HN 0.405 nan 8.150 nan 0.000 0.453 74 I N -3.916 116.632 120.570 -0.037 0.000 3.883 74 I HA 0.172 4.341 4.170 -0.002 0.000 0.326 74 I C 1.451 177.523 176.117 -0.074 0.000 1.283 74 I CA 0.019 61.296 61.300 -0.039 0.000 1.161 74 I CB -0.135 37.852 38.000 -0.022 0.000 1.012 74 I HN 0.097 nan 8.210 nan 0.000 0.421 75 L N 1.620 122.791 121.223 -0.086 0.000 2.021 75 L HA -0.128 4.211 4.340 -0.002 0.000 0.215 75 L C -0.003 176.807 176.870 -0.100 0.000 1.074 75 L CA 2.075 56.848 54.840 -0.112 0.000 0.760 75 L CB -2.096 39.908 42.059 -0.092 0.000 0.889 75 L HN 0.297 nan 8.230 nan 0.000 0.433 76 P HA -0.192 nan 4.420 nan 0.000 0.216 76 P C 1.370 178.639 177.300 -0.051 0.000 1.150 76 P CA 1.876 64.945 63.100 -0.053 0.000 0.843 76 P CB -0.021 31.658 31.700 -0.034 0.000 0.787 77 A N -0.679 122.114 122.820 -0.045 0.000 1.872 77 A HA -0.119 4.200 4.320 -0.002 0.000 0.214 77 A C 2.363 179.917 177.584 -0.049 0.000 1.187 77 A CA 1.564 53.587 52.037 -0.023 0.000 0.614 77 A CB -1.624 17.381 19.000 0.008 0.000 0.826 77 A HN 0.008 nan 8.150 nan 0.000 0.442 78 V N 0.581 120.415 119.914 -0.134 0.000 2.324 78 V HA -0.299 3.820 4.120 -0.002 0.000 0.250 78 V C 2.629 178.574 176.094 -0.249 0.000 1.060 78 V CA 2.607 64.704 62.300 -0.339 0.000 1.042 78 V CB -0.641 30.850 31.823 -0.552 0.000 0.650 78 V HN 0.680 nan 8.190 nan 0.000 0.450 79 K N 0.615 120.916 120.400 -0.166 0.000 2.097 79 K HA -0.181 4.138 4.320 -0.002 0.000 0.205 79 K C 2.034 178.590 176.600 -0.073 0.000 1.050 79 K CA 1.612 57.830 56.287 -0.115 0.000 0.938 79 K CB -0.307 32.139 32.500 -0.090 0.000 0.718 79 K HN 0.248 nan 8.250 nan 0.000 0.442 80 K N 0.360 120.727 120.400 -0.054 0.000 2.057 80 K HA 0.089 4.408 4.320 -0.002 0.000 0.206 80 K C 1.837 178.415 176.600 -0.036 0.000 1.050 80 K CA 1.405 57.672 56.287 -0.034 0.000 0.935 80 K CB -0.175 32.313 32.500 -0.019 0.000 0.715 80 K HN 0.197 nan 8.250 nan 0.000 0.439 81 I N 0.186 120.736 120.570 -0.033 0.000 2.226 81 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 81 I C 2.221 178.232 176.117 -0.177 0.000 1.100 81 I CA 1.150 62.395 61.300 -0.092 0.000 1.374 81 I CB -0.438 37.569 38.000 0.011 0.000 1.057 81 I HN 0.158 nan 8.210 nan 0.000 0.413 82 A N 0.711 123.505 122.820 -0.043 0.000 1.892 82 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 82 A C 2.447 180.031 177.584 0.001 0.000 1.188 82 A CA 2.250 54.310 52.037 0.038 0.000 0.631 82 A CB -1.144 17.856 19.000 -0.001 0.000 0.822 82 A HN 0.261 nan 8.150 nan 0.000 0.447 83 V N 0.209 120.102 119.914 -0.034 0.000 2.407 83 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 83 V C 2.474 178.564 176.094 -0.008 0.000 1.055 83 V CA 2.278 64.556 62.300 -0.037 0.000 1.049 83 V CB -0.636 31.169 31.823 -0.031 0.000 0.662 83 V HN 0.521 nan 8.190 nan 0.000 0.455 84 K N -0.848 119.552 120.400 0.001 0.000 2.057 84 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 84 K C 2.071 178.739 176.600 0.114 0.000 1.050 84 K CA 1.500 57.807 56.287 0.033 0.000 0.935 84 K CB -0.363 32.148 32.500 0.018 0.000 0.715 84 K HN 0.637 nan 8.250 nan 0.000 0.439 85 H N -0.209 118.874 119.070 0.021 0.000 2.352 85 H HA -0.135 4.420 4.556 -0.002 0.000 0.299 85 H C 2.372 177.703 175.328 0.005 0.000 1.097 85 H CA 1.078 57.141 56.048 0.025 0.000 1.311 85 H CB 0.058 29.884 29.762 0.107 0.000 1.377 85 H HN 0.220 nan 8.280 nan 0.000 0.504 86 C N 0.573 119.888 119.300 0.025 0.000 2.440 86 C HA -0.085 4.373 4.460 -0.002 0.000 0.278 86 C C 2.619 177.628 174.990 0.031 0.000 1.295 86 C CA 0.450 59.347 59.018 -0.201 0.000 1.738 86 C CB -0.412 27.027 27.740 -0.501 0.000 1.987 86 C HN 0.573 nan 8.230 nan 0.000 0.492 87 Q N 0.899 120.719 119.800 0.034 0.000 2.167 87 Q HA -0.002 4.337 4.340 -0.002 0.000 0.202 87 Q C 2.316 178.356 176.000 0.067 0.000 0.970 87 Q CA 1.859 57.694 55.803 0.054 0.000 0.855 87 Q CB -0.665 28.093 28.738 0.033 0.000 0.911 87 Q HN 0.714 nan 8.270 nan 0.000 0.438 88 A N -1.117 121.739 122.820 0.059 0.000 2.132 88 A HA 0.386 4.705 4.320 -0.002 0.000 0.213 88 A C 1.364 178.975 177.584 0.045 0.000 1.154 88 A CA 1.011 53.057 52.037 0.015 0.000 0.753 88 A CB -0.064 18.901 19.000 -0.059 0.000 0.826 88 A HN 0.393 nan 8.150 nan 0.000 0.469 89 G N -1.198 107.690 108.800 0.147 0.000 2.130 89 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.216 89 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.216 89 G C 0.072 175.108 174.900 0.226 0.000 0.999 89 G CA -0.057 45.160 45.100 0.196 0.000 0.686 89 G HN 0.731 nan 8.290 nan 0.000 0.515 90 V N 0.724 120.759 119.914 0.202 0.000 2.599 90 V HA 0.493 4.612 4.120 -0.002 0.000 0.300 90 V C 1.008 177.339 176.094 0.395 0.000 1.034 90 V CA 0.783 63.203 62.300 0.201 0.000 1.115 90 V CB 1.024 32.775 31.823 -0.120 0.000 0.934 90 V HN 1.225 nan 8.190 nan 0.000 0.485 91 A N 4.244 127.338 122.820 0.456 0.000 2.330 91 A HA 0.814 5.133 4.320 -0.002 0.000 0.329 91 A C 1.134 178.850 177.584 0.219 0.000 1.135 91 A CA -0.033 52.093 52.037 0.148 0.000 0.817 91 A CB 1.443 20.307 19.000 -0.228 0.000 1.269 91 A HN 1.107 nan 8.150 nan 0.000 0.469 92 A N 0.487 123.434 122.820 0.211 0.000 1.972 92 A HA 0.177 4.496 4.320 -0.002 0.000 0.219 92 A C 2.117 179.835 177.584 0.223 0.000 1.169 92 A CA 2.274 54.480 52.037 0.282 0.000 0.635 92 A CB -0.834 18.246 19.000 0.133 0.000 0.810 92 A HN 1.742 nan 8.150 nan 0.000 0.446 93 A N -1.048 121.788 122.820 0.027 0.000 2.067 93 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 93 A C 1.730 179.303 177.584 -0.018 0.000 1.158 93 A CA 1.407 53.428 52.037 -0.027 0.000 0.661 93 A CB -0.864 18.066 19.000 -0.117 0.000 0.801 93 A HN 0.757 nan 8.150 nan 0.000 0.452 94 H N -2.796 116.302 119.070 0.048 0.000 2.462 94 H HA -0.091 4.464 4.556 -0.001 0.000 0.292 94 H C 1.610 176.890 175.328 -0.080 0.000 1.049 94 H CA 1.399 57.408 56.048 -0.065 0.000 1.334 94 H CB -0.125 29.532 29.762 -0.174 0.000 1.404 94 H HN 0.641 nan 8.280 nan 0.000 0.544 95 Y N 0.482 120.888 120.300 0.176 0.000 2.128 95 Y HA -0.161 4.389 4.550 -0.001 0.000 0.284 95 Y C -0.457 175.595 175.900 0.253 0.000 1.154 95 Y CA 1.070 59.294 58.100 0.206 0.000 1.149 95 Y CB -1.275 37.277 38.460 0.154 0.000 0.976 95 Y HN 0.273 nan 8.280 nan 0.000 0.505 96 P HA -0.116 nan 4.420 nan 0.000 0.219 96 P C 1.391 178.725 177.300 0.057 0.000 1.150 96 P CA 1.528 64.744 63.100 0.194 0.000 0.814 96 P CB -0.030 31.752 31.700 0.137 0.000 0.787 97 I N -1.311 119.260 120.570 0.001 0.000 2.286 97 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 97 I C 2.203 178.218 176.117 -0.170 0.000 1.104 97 I CA 1.122 62.322 61.300 -0.168 0.000 1.397 97 I CB -0.563 37.259 38.000 -0.296 0.000 1.072 97 I HN -0.209 nan 8.210 nan 0.000 0.417 98 V N 0.895 120.765 119.914 -0.073 0.000 2.407 98 V HA -0.212 3.906 4.120 -0.002 0.000 0.248 98 V C 2.534 178.547 176.094 -0.135 0.000 1.055 98 V CA 2.157 64.466 62.300 0.015 0.000 1.049 98 V CB -1.274 30.592 31.823 0.072 0.000 0.662 98 V HN 0.578 nan 8.190 nan 0.000 0.455 99 G N -1.433 107.144 108.800 -0.370 0.000 2.418 99 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.217 99 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.217 99 G C 1.521 176.187 174.900 -0.390 0.000 1.158 99 G CA 0.921 45.446 45.100 -0.957 0.000 0.771 99 G HN 0.510 nan 8.290 nan 0.000 0.545 100 Q N -0.157 119.540 119.800 -0.173 0.000 2.084 100 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 100 Q C 2.331 178.300 176.000 -0.051 0.000 0.978 100 Q CA 1.397 57.155 55.803 -0.074 0.000 0.844 100 Q CB -0.056 28.672 28.738 -0.017 0.000 0.898 100 Q HN 0.370 nan 8.270 nan 0.000 0.426 101 E N 0.565 120.747 120.200 -0.030 0.000 2.152 101 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 101 E C 1.988 178.664 176.600 0.127 0.000 0.983 101 E CA 0.287 56.702 56.400 0.024 0.000 0.818 101 E CB -0.245 29.395 29.700 -0.100 0.000 0.758 101 E HN 0.331 nan 8.360 nan 0.000 0.467 102 L N 0.826 122.083 121.223 0.057 0.000 2.027 102 L HA -0.131 4.208 4.340 -0.002 0.000 0.206 102 L C 2.099 178.885 176.870 -0.140 0.000 1.074 102 L CA 1.261 56.022 54.840 -0.131 0.000 0.745 102 L CB -0.719 41.119 42.059 -0.369 0.000 0.898 102 L HN 0.152 nan 8.230 nan 0.000 0.433 103 L N 0.079 121.222 121.223 -0.134 0.000 2.079 103 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 103 L C 2.659 179.487 176.870 -0.069 0.000 1.081 103 L CA 1.874 56.661 54.840 -0.088 0.000 0.752 103 L CB -2.026 40.007 42.059 -0.044 0.000 0.896 103 L HN 0.345 nan 8.230 nan 0.000 0.433 104 G N -0.791 107.980 108.800 -0.048 0.000 2.418 104 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 104 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 104 G C 1.752 176.623 174.900 -0.049 0.000 1.158 104 G CA 0.902 45.980 45.100 -0.038 0.000 0.771 104 G HN 0.495 nan 8.290 nan 0.000 0.545 105 A N 0.752 123.544 122.820 -0.046 0.000 1.902 105 A HA 0.066 4.385 4.320 -0.002 0.000 0.217 105 A C 2.390 179.911 177.584 -0.104 0.000 1.181 105 A CA 1.207 53.212 52.037 -0.054 0.000 0.623 105 A CB -0.338 18.651 19.000 -0.019 0.000 0.818 105 A HN 0.377 nan 8.150 nan 0.000 0.443 106 I N -0.506 119.973 120.570 -0.150 0.000 2.226 106 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 106 I C 2.551 178.576 176.117 -0.152 0.000 1.100 106 I CA 1.905 63.079 61.300 -0.210 0.000 1.374 106 I CB -0.235 37.572 38.000 -0.322 0.000 1.057 106 I HN 0.416 nan 8.210 nan 0.000 0.413 107 K N 1.223 121.561 120.400 -0.103 0.000 2.057 107 K HA -0.247 4.072 4.320 -0.002 0.000 0.206 107 K C 2.046 178.601 176.600 -0.074 0.000 1.050 107 K CA 1.635 57.880 56.287 -0.071 0.000 0.935 107 K CB -0.023 32.450 32.500 -0.045 0.000 0.715 107 K HN 0.181 nan 8.250 nan 0.000 0.439 108 E N -0.032 120.122 120.200 -0.077 0.000 2.085 108 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 108 E C 1.789 178.325 176.600 -0.107 0.000 0.994 108 E CA 1.449 57.803 56.400 -0.077 0.000 0.801 108 E CB 0.122 29.782 29.700 -0.066 0.000 0.743 108 E HN 0.136 nan 8.360 nan 0.000 0.453 109 V N 0.693 120.526 119.914 -0.134 0.000 2.453 109 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 109 V C 2.243 178.207 176.094 -0.217 0.000 1.048 109 V CA 1.269 63.444 62.300 -0.207 0.000 1.049 109 V CB -0.283 31.426 31.823 -0.190 0.000 0.672 109 V HN 0.358 nan 8.190 nan 0.000 0.457 110 L N -0.660 120.477 121.223 -0.144 0.000 2.156 110 L HA 0.160 4.499 4.340 -0.002 0.000 0.208 110 L C 1.825 178.647 176.870 -0.080 0.000 1.095 110 L CA 1.005 55.783 54.840 -0.102 0.000 0.770 110 L CB -0.905 41.113 42.059 -0.067 0.000 0.914 110 L HN 0.571 nan 8.230 nan 0.000 0.439 111 G N 0.538 109.291 108.800 -0.078 0.000 2.611 111 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.301 111 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.301 111 G C 0.581 175.461 174.900 -0.034 0.000 1.233 111 G CA 0.421 45.487 45.100 -0.056 0.000 0.993 111 G HN 0.256 nan 8.290 nan 0.000 0.553 112 D N 0.827 121.212 120.400 -0.025 0.000 2.133 112 D HA -0.078 4.561 4.640 -0.002 0.000 0.192 112 D C 2.745 179.042 176.300 -0.005 0.000 1.001 112 D CA 2.250 56.242 54.000 -0.012 0.000 0.844 112 D CB -0.730 40.064 40.800 -0.009 0.000 0.944 112 D HN 0.883 nan 8.370 nan 0.000 0.447 113 A N 0.524 123.340 122.820 -0.005 0.000 2.259 113 A HA 0.110 4.429 4.320 -0.002 0.000 0.212 113 A C 1.323 178.916 177.584 0.014 0.000 1.178 113 A CA 0.869 52.911 52.037 0.007 0.000 0.734 113 A CB -0.344 18.662 19.000 0.009 0.000 0.774 113 A HN 0.174 nan 8.150 nan 0.000 0.481 114 A N 1.482 124.304 122.820 0.003 0.000 2.915 114 A HA 0.471 4.790 4.320 -0.002 0.000 0.292 114 A C 0.876 178.475 177.584 0.024 0.000 1.632 114 A CA 0.316 52.360 52.037 0.012 0.000 1.337 114 A CB -1.165 17.831 19.000 -0.008 0.000 1.111 114 A HN 0.586 nan 8.150 nan 0.000 0.569 115 T N -1.323 113.254 114.554 0.038 0.000 2.882 115 T HA 0.217 4.566 4.350 -0.002 0.000 0.287 115 T C 0.490 175.218 174.700 0.047 0.000 1.014 115 T CA -0.282 61.840 62.100 0.037 0.000 1.049 115 T CB 0.823 69.713 68.868 0.036 0.000 1.001 115 T HN 0.391 nan 8.240 nan 0.000 0.525 116 D N 0.822 121.244 120.400 0.038 0.000 2.182 116 D HA -0.103 4.536 4.640 -0.002 0.000 0.201 116 D C 1.575 177.905 176.300 0.050 0.000 0.986 116 D CA 1.190 55.214 54.000 0.040 0.000 0.847 116 D CB -0.136 40.682 40.800 0.030 0.000 0.942 116 D HN 0.645 nan 8.370 nan 0.000 0.467 117 D N 0.140 120.567 120.400 0.045 0.000 2.219 117 D HA -0.054 4.585 4.640 -0.002 0.000 0.205 117 D C 2.274 178.614 176.300 0.066 0.000 0.970 117 D CA 0.289 54.315 54.000 0.044 0.000 0.851 117 D CB 0.077 40.895 40.800 0.031 0.000 0.943 117 D HN 0.318 nan 8.370 nan 0.000 0.488 118 I N 0.470 121.097 120.570 0.096 0.000 2.333 118 I HA -0.170 3.999 4.170 -0.002 0.000 0.246 118 I C 2.380 178.652 176.117 0.258 0.000 1.106 118 I CA 0.456 61.858 61.300 0.170 0.000 1.411 118 I CB -0.022 38.084 38.000 0.177 0.000 1.082 118 I HN -0.077 nan 8.210 nan 0.000 0.420 119 L N 0.448 121.779 121.223 0.181 0.000 2.017 119 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 119 L C 2.115 179.085 176.870 0.167 0.000 1.073 119 L CA 1.385 56.330 54.840 0.175 0.000 0.745 119 L CB -0.761 41.354 42.059 0.094 0.000 0.894 119 L HN 0.243 nan 8.230 nan 0.000 0.432 120 D N 0.217 120.682 120.400 0.108 0.000 2.144 120 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 120 D C 2.223 178.563 176.300 0.068 0.000 0.984 120 D CA 1.401 55.449 54.000 0.080 0.000 0.834 120 D CB -0.169 40.661 40.800 0.050 0.000 0.955 120 D HN 0.333 nan 8.370 nan 0.000 0.465 121 A N 0.176 123.024 122.820 0.045 0.000 1.877 121 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 121 A C 2.140 179.654 177.584 -0.116 0.000 1.186 121 A CA 1.213 53.208 52.037 -0.071 0.000 0.620 121 A CB -1.240 17.670 19.000 -0.150 0.000 0.822 121 A HN 0.299 nan 8.150 nan 0.000 0.443 122 W N -0.209 121.114 121.300 0.038 0.000 2.363 122 W HA 0.021 4.681 4.660 -0.000 0.000 0.296 122 W C 2.531 179.100 176.519 0.085 0.000 1.212 122 W CA 1.145 58.521 57.345 0.052 0.000 1.260 122 W CB -0.437 29.040 29.460 0.029 0.000 1.131 122 W HN 0.398 nan 8.180 nan 0.000 0.530 123 G N 0.404 109.362 108.800 0.262 0.000 2.418 123 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 123 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 123 G C 1.433 176.444 174.900 0.186 0.000 1.158 123 G CA 1.051 46.279 45.100 0.213 0.000 0.771 123 G HN 0.208 nan 8.290 nan 0.000 0.545 124 K N 0.698 121.156 120.400 0.097 0.000 2.057 124 K HA 0.049 4.368 4.320 -0.002 0.000 0.207 124 K C 2.957 179.577 176.600 0.033 0.000 1.049 124 K CA 1.003 57.318 56.287 0.048 0.000 0.931 124 K CB -0.264 32.233 32.500 -0.004 0.000 0.714 124 K HN 0.257 nan 8.250 nan 0.000 0.440 125 A N 1.136 123.953 122.820 -0.005 0.000 1.883 125 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 125 A C 2.127 179.755 177.584 0.073 0.000 1.186 125 A CA 1.510 53.521 52.037 -0.043 0.000 0.624 125 A CB -0.887 17.972 19.000 -0.236 0.000 0.822 125 A HN 0.439 nan 8.150 nan 0.000 0.444 126 Y N 0.931 121.288 120.300 0.095 0.000 2.165 126 Y HA -0.094 4.455 4.550 -0.001 0.000 0.286 126 Y C 2.436 178.393 175.900 0.095 0.000 1.155 126 Y CA 1.450 59.625 58.100 0.125 0.000 1.164 126 Y CB -0.829 37.719 38.460 0.147 0.000 0.978 126 Y HN 0.231 nan 8.280 nan 0.000 0.513 127 G N -0.260 108.583 108.800 0.071 0.000 2.476 127 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 127 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 127 G C 1.717 176.560 174.900 -0.096 0.000 1.164 127 G CA 1.747 46.844 45.100 -0.005 0.000 0.768 127 G HN 0.378 nan 8.290 nan 0.000 0.560 128 V N 0.942 120.819 119.914 -0.062 0.000 2.358 128 V HA -0.112 4.007 4.120 -0.002 0.000 0.246 128 V C 2.771 178.817 176.094 -0.080 0.000 1.047 128 V CA 1.521 63.782 62.300 -0.064 0.000 1.035 128 V CB -0.312 31.483 31.823 -0.047 0.000 0.658 128 V HN 0.400 nan 8.190 nan 0.000 0.452 129 I N 0.347 120.861 120.570 -0.093 0.000 2.353 129 I HA -0.164 4.005 4.170 -0.002 0.000 0.248 129 I C 2.623 178.724 176.117 -0.027 0.000 1.119 129 I CA 1.233 62.518 61.300 -0.025 0.000 1.417 129 I CB -0.515 37.492 38.000 0.012 0.000 1.078 129 I HN 0.266 nan 8.210 nan 0.000 0.421 130 A N 0.568 123.213 122.820 -0.293 0.000 1.933 130 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 130 A C 1.916 179.314 177.584 -0.310 0.000 1.175 130 A CA 1.993 53.805 52.037 -0.375 0.000 0.628 130 A CB -0.556 18.121 19.000 -0.539 0.000 0.814 130 A HN 0.322 nan 8.150 nan 0.000 0.444 131 D N -0.127 120.157 120.400 -0.193 0.000 2.123 131 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 131 D C 2.081 178.318 176.300 -0.106 0.000 0.992 131 D CA 1.543 55.461 54.000 -0.137 0.000 0.833 131 D CB -0.458 40.289 40.800 -0.088 0.000 0.954 131 D HN 0.256 nan 8.370 nan 0.000 0.455 132 V N 0.425 120.290 119.914 -0.081 0.000 2.295 132 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 132 V C 2.211 178.231 176.094 -0.124 0.000 1.049 132 V CA 1.342 63.575 62.300 -0.112 0.000 1.024 132 V CB -0.704 31.031 31.823 -0.147 0.000 0.648 132 V HN 0.061 nan 8.190 nan 0.000 0.447 133 F N -0.073 119.780 119.950 -0.163 0.000 2.102 133 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 133 F C 2.247 177.949 175.800 -0.162 0.000 1.105 133 F CA 1.837 59.769 58.000 -0.113 0.000 1.239 133 F CB -0.484 38.484 39.000 -0.054 0.000 0.991 133 F HN 0.028 nan 8.300 nan 0.000 0.474 134 I N -0.534 119.937 120.570 -0.165 0.000 2.194 134 I HA -0.340 3.829 4.170 -0.002 0.000 0.246 134 I C 2.485 178.594 176.117 -0.012 0.000 1.093 134 I CA 1.139 62.354 61.300 -0.141 0.000 1.355 134 I CB -0.473 37.394 38.000 -0.223 0.000 1.046 134 I HN 0.189 nan 8.210 nan 0.000 0.413 135 Q N 0.208 119.985 119.800 -0.038 0.000 2.046 135 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 135 Q C 2.512 178.505 176.000 -0.012 0.000 0.975 135 Q CA 1.364 57.156 55.803 -0.019 0.000 0.836 135 Q CB -0.594 28.119 28.738 -0.040 0.000 0.896 135 Q HN 0.392 nan 8.270 nan 0.000 0.428 136 V N 1.299 121.188 119.914 -0.041 0.000 2.332 136 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 136 V C 2.116 178.197 176.094 -0.021 0.000 1.055 136 V CA 1.987 64.255 62.300 -0.052 0.000 1.038 136 V CB -0.451 31.301 31.823 -0.118 0.000 0.651 136 V HN 0.389 nan 8.190 nan 0.000 0.450 137 E N 0.029 120.243 120.200 0.023 0.000 2.072 137 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 137 E C 2.333 178.975 176.600 0.070 0.000 0.985 137 E CA 1.172 57.573 56.400 0.001 0.000 0.801 137 E CB -0.375 29.397 29.700 0.120 0.000 0.750 137 E HN 0.590 nan 8.360 nan 0.000 0.452 138 A N 1.624 124.541 122.820 0.161 0.000 1.940 138 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 138 A C 1.672 179.344 177.584 0.147 0.000 1.176 138 A CA 1.818 53.983 52.037 0.213 0.000 0.631 138 A CB -0.374 18.701 19.000 0.126 0.000 0.814 138 A HN 0.128 nan 8.150 nan 0.000 0.446 139 D N -0.055 120.386 120.400 0.069 0.000 2.144 139 D HA -0.069 4.570 4.640 -0.002 0.000 0.200 139 D C 1.973 178.292 176.300 0.032 0.000 0.978 139 D CA 0.961 54.986 54.000 0.041 0.000 0.833 139 D CB -0.245 40.561 40.800 0.010 0.000 0.961 139 D HN 0.483 nan 8.370 nan 0.000 0.470 140 L N -0.253 120.964 121.223 -0.010 0.000 2.056 140 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 140 L C 2.447 179.324 176.870 0.011 0.000 1.078 140 L CA 0.835 55.648 54.840 -0.045 0.000 0.749 140 L CB -0.500 41.473 42.059 -0.142 0.000 0.901 140 L HN 0.006 nan 8.230 nan 0.000 0.433 141 Y N 0.355 120.679 120.300 0.040 0.000 2.181 141 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 141 Y C 2.689 178.604 175.900 0.026 0.000 1.146 141 Y CA 1.044 59.166 58.100 0.037 0.000 1.164 141 Y CB -0.874 37.612 38.460 0.043 0.000 0.982 141 Y HN 0.112 nan 8.280 nan 0.000 0.515 142 A N -0.209 122.730 122.820 0.198 0.000 1.902 142 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 142 A C 2.076 179.705 177.584 0.075 0.000 1.181 142 A CA 1.784 53.885 52.037 0.107 0.000 0.623 142 A CB -0.779 18.268 19.000 0.078 0.000 0.818 142 A HN 0.548 nan 8.150 nan 0.000 0.443 143 Q N -0.708 119.128 119.800 0.060 0.000 2.364 143 Q HA -0.035 4.304 4.340 -0.002 0.000 0.209 143 Q C 2.111 178.137 176.000 0.043 0.000 0.977 143 Q CA 0.807 56.633 55.803 0.038 0.000 0.885 143 Q CB -0.357 28.392 28.738 0.019 0.000 0.941 143 Q HN 0.713 nan 8.270 nan 0.000 0.464 144 A N 0.541 123.402 122.820 0.067 0.000 2.121 144 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 144 A C 1.226 178.843 177.584 0.054 0.000 1.154 144 A CA 0.873 52.950 52.037 0.068 0.000 0.679 144 A CB -0.253 18.811 19.000 0.107 0.000 0.795 144 A HN 0.236 nan 8.150 nan 0.000 0.458 145 V N 0.000 119.944 119.914 0.050 0.000 2.409 145 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 145 V CA 0.000 62.322 62.300 0.036 0.000 1.235 145 V CB 0.000 31.844 31.823 0.035 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556