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 1qjg_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.224 176.300 -0.126 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 N N 2.452 121.128 118.700 -0.040 0.000 2.458 2 N HA 0.143 nan 4.740 nan 0.000 0.270 2 N C -1.214 174.285 175.510 -0.020 0.000 1.102 2 N CA 0.109 53.155 53.050 -0.006 0.000 0.967 2 N CB 0.949 39.454 38.487 0.029 0.000 1.078 2 N HN 0.249 8.621 8.380 -0.013 0.000 0.471 3 T N -0.822 113.723 114.554 -0.015 0.000 2.843 3 T HA 0.459 nan 4.350 nan 0.000 0.302 3 T C -1.495 173.165 174.700 -0.067 0.000 1.232 3 T CA -2.615 59.469 62.100 -0.027 0.000 1.009 3 T CB 1.282 70.144 68.868 -0.009 0.000 1.254 3 T HN -0.325 7.932 8.240 0.027 0.000 0.504 4 P HA -0.141 nan 4.420 nan 0.000 0.215 4 P C 1.505 178.742 177.300 -0.104 0.000 1.153 4 P CA 2.616 65.660 63.100 -0.094 0.000 0.853 4 P CB 0.182 31.850 31.700 -0.054 0.000 0.788 5 E N -3.435 116.729 120.200 -0.061 0.000 2.077 5 E HA -0.266 nan 4.350 nan 0.000 0.193 5 E C 2.326 178.889 176.600 -0.062 0.000 0.989 5 E CA 3.533 59.903 56.400 -0.051 0.000 0.800 5 E CB -0.821 28.868 29.700 -0.019 0.000 0.746 5 E HN 0.629 8.965 8.360 -0.041 0.000 0.452 6 H N 0.779 119.774 119.070 -0.125 0.000 2.321 6 H HA -0.189 nan 4.556 nan 0.000 0.300 6 H C 2.163 177.370 175.328 -0.201 0.000 1.087 6 H CA 3.154 59.121 56.048 -0.135 0.000 1.319 6 H CB 0.014 29.697 29.762 -0.133 0.000 1.379 6 H HN -0.716 7.589 8.280 0.041 0.000 0.501 7 M N -1.969 117.275 119.600 -0.593 0.000 2.213 7 M HA -0.400 nan 4.480 nan 0.000 0.263 7 M C 2.531 178.594 176.300 -0.395 0.000 1.062 7 M CA 4.252 59.077 55.300 -0.791 0.000 1.105 7 M CB -0.135 31.969 32.600 -0.827 0.000 1.385 7 M HN 0.089 8.163 8.290 -0.359 0.000 0.417 8 T N 1.768 116.158 114.554 -0.274 0.000 2.821 8 T HA -0.254 nan 4.350 nan 0.000 0.267 8 T C 1.466 176.047 174.700 -0.199 0.000 1.046 8 T CA 4.781 66.761 62.100 -0.200 0.000 1.139 8 T CB -0.634 68.151 68.868 -0.138 0.000 0.871 8 T HN 0.048 8.122 8.240 -0.252 0.015 0.454 9 A N 1.227 123.933 122.820 -0.190 0.000 1.902 9 A HA -0.195 nan 4.320 nan 0.000 0.217 9 A C 1.711 179.210 177.584 -0.142 0.000 1.181 9 A CA 3.300 55.253 52.037 -0.141 0.000 0.623 9 A CB -0.877 18.067 19.000 -0.093 0.000 0.818 9 A HN -0.189 7.761 8.150 -0.204 0.077 0.443 10 V N -1.204 118.595 119.914 -0.191 0.000 2.407 10 V HA -0.414 nan 4.120 nan 0.000 0.248 10 V C 1.921 177.986 176.094 -0.050 0.000 1.055 10 V CA 4.614 66.874 62.300 -0.067 0.000 1.049 10 V CB -0.782 31.064 31.823 0.038 0.000 0.662 10 V HN -0.111 7.885 8.190 -0.324 0.000 0.455 11 V N 0.142 119.947 119.914 -0.182 0.000 2.358 11 V HA -0.459 nan 4.120 nan 0.000 0.246 11 V C 2.010 177.882 176.094 -0.370 0.000 1.047 11 V CA 4.349 66.371 62.300 -0.462 0.000 1.035 11 V CB -1.052 30.324 31.823 -0.744 0.000 0.658 11 V HN -0.358 7.634 8.190 -0.187 0.086 0.452 12 Q N -1.434 118.217 119.800 -0.248 0.000 2.084 12 Q HA -0.327 nan 4.340 nan 0.000 0.202 12 Q C 2.784 178.713 176.000 -0.118 0.000 0.978 12 Q CA 3.372 59.069 55.803 -0.177 0.000 0.844 12 Q CB -0.647 28.015 28.738 -0.128 0.000 0.898 12 Q HN 0.012 8.069 8.270 -0.227 0.077 0.426 13 R N -0.234 120.218 120.500 -0.080 0.000 2.066 13 R HA -0.323 nan 4.340 nan 0.000 0.232 13 R C 2.076 178.353 176.300 -0.038 0.000 1.131 13 R CA 3.463 59.536 56.100 -0.046 0.000 0.955 13 R CB -0.108 30.181 30.300 -0.018 0.000 0.851 13 R HN 0.059 8.206 8.270 -0.085 0.072 0.432 14 Y N 0.882 121.100 120.300 -0.137 0.000 2.053 14 Y HA -0.518 nan 4.550 nan 0.000 0.277 14 Y C 1.790 177.613 175.900 -0.129 0.000 1.159 14 Y CA 3.972 62.004 58.100 -0.115 0.000 1.125 14 Y CB -0.102 38.322 38.460 -0.061 0.000 0.969 14 Y HN 0.153 8.371 8.280 0.076 0.107 0.492 15 V N -2.394 117.442 119.914 -0.129 0.000 2.392 15 V HA -0.574 nan 4.120 nan 0.000 0.249 15 V C 2.142 178.147 176.094 -0.148 0.000 1.059 15 V CA 4.037 66.234 62.300 -0.172 0.000 1.051 15 V CB -1.353 30.375 31.823 -0.159 0.000 0.658 15 V HN -0.257 7.887 8.190 -0.076 0.000 0.455 16 A N -1.368 121.378 122.820 -0.123 0.000 1.873 16 A HA -0.307 nan 4.320 nan 0.000 0.215 16 A C 1.794 179.315 177.584 -0.105 0.000 1.186 16 A CA 3.199 55.182 52.037 -0.091 0.000 0.616 16 A CB -0.726 18.233 19.000 -0.070 0.000 0.823 16 A HN -0.186 7.802 8.150 -0.117 0.091 0.442 17 A N -0.724 122.015 122.820 -0.136 0.000 1.883 17 A HA -0.278 nan 4.320 nan 0.000 0.217 17 A C 1.981 179.461 177.584 -0.173 0.000 1.186 17 A CA 2.959 54.911 52.037 -0.141 0.000 0.624 17 A CB -0.640 18.268 19.000 -0.153 0.000 0.822 17 A HN 0.231 8.297 8.150 -0.140 0.000 0.444 18 L N -2.398 118.661 121.223 -0.273 0.000 2.079 18 L HA -0.340 nan 4.340 nan 0.000 0.210 18 L C 2.513 179.316 176.870 -0.112 0.000 1.081 18 L CA 2.941 57.631 54.840 -0.250 0.000 0.752 18 L CB -0.342 41.482 42.059 -0.391 0.000 0.896 18 L HN -0.003 8.012 8.230 -0.359 0.000 0.433 19 N N -0.125 118.521 118.700 -0.090 0.000 2.270 19 N HA -0.171 nan 4.740 nan 0.000 0.181 19 N C 0.717 176.210 175.510 -0.029 0.000 1.016 19 N CA 2.469 55.499 53.050 -0.034 0.000 0.870 19 N CB 0.307 38.779 38.487 -0.025 0.000 0.979 19 N HN -0.362 7.850 8.380 -0.122 0.095 0.431 20 A N -4.189 118.603 122.820 -0.046 0.000 2.423 20 A HA 0.322 nan 4.320 nan 0.000 0.246 20 A C 0.218 177.780 177.584 -0.036 0.000 1.278 20 A CA -0.684 51.332 52.037 -0.034 0.000 0.903 20 A CB -0.309 18.670 19.000 -0.036 0.000 0.997 20 A HN -0.430 7.550 8.150 -0.068 0.130 0.510 21 G N -0.682 108.092 108.800 -0.044 0.000 2.200 21 G HA2 -0.386 nan 3.960 nan 0.000 0.267 21 G HA3 -0.386 nan 3.960 nan 0.000 0.267 21 G C -0.166 174.708 174.900 -0.044 0.000 0.993 21 G CA 0.658 45.734 45.100 -0.040 0.000 0.701 21 G HN -0.521 7.550 8.290 -0.050 0.188 0.524 22 D N 0.784 121.150 120.400 -0.056 0.000 2.489 22 D HA -0.009 nan 4.640 nan 0.000 0.237 22 D C 0.420 176.688 176.300 -0.055 0.000 1.212 22 D CA -1.324 52.648 54.000 -0.046 0.000 1.058 22 D CB -0.618 40.155 40.800 -0.046 0.000 1.098 22 D HN -0.287 7.985 8.370 -0.066 0.058 0.509 23 L N 4.793 125.995 121.223 -0.034 0.000 2.127 23 L HA -0.273 nan 4.340 nan 0.000 0.211 23 L C 0.669 177.542 176.870 0.005 0.000 1.089 23 L CA 2.782 57.611 54.840 -0.018 0.000 0.757 23 L CB 0.148 42.215 42.059 0.014 0.000 0.899 23 L HN 0.265 8.452 8.230 -0.024 0.030 0.434 24 D N -2.330 118.074 120.400 0.007 0.000 2.224 24 D HA -0.174 nan 4.640 nan 0.000 0.205 24 D C 2.434 178.747 176.300 0.022 0.000 0.965 24 D CA 3.448 57.462 54.000 0.023 0.000 0.852 24 D CB -0.544 40.267 40.800 0.018 0.000 0.947 24 D HN -0.367 8.086 8.370 -0.000 -0.083 0.494 25 G N 0.311 109.109 108.800 -0.003 0.000 2.394 25 G HA2 -0.201 nan 3.960 nan 0.000 0.214 25 G HA3 -0.201 nan 3.960 nan 0.000 0.214 25 G C 1.069 175.966 174.900 -0.003 0.000 1.176 25 G CA 1.608 46.703 45.100 -0.008 0.000 0.786 25 G HN -0.347 8.081 8.290 -0.016 -0.148 0.533 26 I N 1.612 122.157 120.570 -0.042 0.000 2.163 26 I HA -0.537 nan 4.170 nan 0.000 0.243 26 I C 2.468 178.682 176.117 0.161 0.000 1.085 26 I CA 3.854 65.127 61.300 -0.046 0.000 1.347 26 I CB -0.099 37.739 38.000 -0.271 0.000 1.044 26 I HN -0.293 7.875 8.210 -0.070 0.000 0.408 27 V N -1.098 118.917 119.914 0.168 0.000 2.515 27 V HA -0.333 nan 4.120 nan 0.000 0.250 27 V C 2.043 178.273 176.094 0.227 0.000 1.058 27 V CA 3.609 66.067 62.300 0.263 0.000 1.064 27 V CB -1.292 30.627 31.823 0.160 0.000 0.675 27 V HN -0.231 8.011 8.190 0.086 0.000 0.461 28 A N -0.662 122.234 122.820 0.128 0.000 2.067 28 A HA -0.171 nan 4.320 nan 0.000 0.219 28 A C 1.422 179.051 177.584 0.074 0.000 1.158 28 A CA 2.867 54.959 52.037 0.092 0.000 0.661 28 A CB -0.716 18.319 19.000 0.058 0.000 0.801 28 A HN -0.267 7.831 8.150 0.097 0.110 0.452 29 L N -3.800 117.443 121.223 0.035 0.000 2.156 29 L HA -0.107 nan 4.340 nan 0.000 0.208 29 L C 0.081 176.842 176.870 -0.181 0.000 1.095 29 L CA 1.043 55.825 54.840 -0.096 0.000 0.770 29 L CB -0.775 41.148 42.059 -0.227 0.000 0.914 29 L HN -0.652 7.474 8.230 0.064 0.142 0.439 30 F N -2.762 117.175 119.950 -0.021 0.000 2.378 30 F HA -0.026 nan 4.527 nan 0.000 0.319 30 F C -0.760 175.020 175.800 -0.035 0.000 1.155 30 F CA 0.330 58.292 58.000 -0.063 0.000 1.157 30 F CB 0.788 39.769 39.000 -0.033 0.000 1.252 30 F HN -0.933 7.385 8.300 0.232 0.122 0.550 31 A N -0.001 122.932 122.820 0.188 0.000 2.256 31 A HA 0.211 nan 4.320 nan 0.000 0.318 31 A C 0.634 178.265 177.584 0.078 0.000 1.103 31 A CA -1.375 50.719 52.037 0.095 0.000 0.860 31 A CB 1.150 20.182 19.000 0.053 0.000 1.182 31 A HN -0.012 8.273 8.150 0.226 0.000 0.501 32 D N -0.190 120.239 120.400 0.048 0.000 2.087 32 D HA -0.343 nan 4.640 nan 0.000 0.192 32 D C 0.884 177.189 176.300 0.008 0.000 0.993 32 D CA 3.174 57.191 54.000 0.027 0.000 0.828 32 D CB -1.052 39.760 40.800 0.021 0.000 0.968 32 D HN 0.399 8.795 8.370 0.044 0.000 0.448 33 D N -3.241 117.162 120.400 0.006 0.000 2.363 33 D HA -0.187 nan 4.640 nan 0.000 0.226 33 D C -0.001 176.287 176.300 -0.021 0.000 1.020 33 D CA -0.056 53.939 54.000 -0.009 0.000 0.892 33 D CB -0.889 39.909 40.800 -0.004 0.000 0.900 33 D HN 0.118 8.496 8.370 0.013 0.000 0.531 34 A N 0.677 123.490 122.820 -0.010 0.000 2.577 34 A HA -0.187 nan 4.320 nan 0.000 0.233 34 A C -1.044 176.484 177.584 -0.093 0.000 1.076 34 A CA 1.078 53.102 52.037 -0.021 0.000 0.767 34 A CB 0.585 19.624 19.000 0.065 0.000 1.017 34 A HN -0.583 7.368 8.150 0.011 0.206 0.511 35 T N -4.723 109.770 114.554 -0.100 0.000 2.916 35 T HA 0.709 nan 4.350 nan 0.000 0.292 35 T C -1.387 173.209 174.700 -0.172 0.000 1.064 35 T CA -1.977 60.041 62.100 -0.137 0.000 1.011 35 T CB 2.638 71.451 68.868 -0.093 0.000 1.152 35 T HN -0.431 7.772 8.240 -0.061 0.000 0.510 36 V N 0.265 120.056 119.914 -0.206 0.000 2.567 36 V HA 0.342 nan 4.120 nan 0.000 0.298 36 V C -2.437 173.525 176.094 -0.220 0.000 1.047 36 V CA 0.071 62.242 62.300 -0.214 0.000 0.880 36 V CB 2.931 34.549 31.823 -0.342 0.000 1.009 36 V HN 0.307 8.374 8.190 -0.206 0.000 0.429 37 E N 8.930 129.049 120.200 -0.136 0.000 2.173 37 E HA 0.352 nan 4.350 nan 0.000 0.249 37 E C -2.492 174.038 176.600 -0.117 0.000 0.923 37 E CA -1.786 54.532 56.400 -0.137 0.000 0.754 37 E CB 1.583 31.238 29.700 -0.075 0.000 1.177 37 E HN 0.379 8.696 8.360 -0.072 0.000 0.430 38 N N 6.891 125.457 118.700 -0.223 0.000 2.531 38 N HA 0.323 nan 4.740 nan 0.000 0.268 38 N C -2.658 172.784 175.510 -0.114 0.000 1.023 38 N CA -3.559 49.424 53.050 -0.112 0.000 0.896 38 N CB 1.550 39.956 38.487 -0.135 0.000 1.233 38 N HN -0.068 8.103 8.380 -0.349 0.000 0.512 39 P HA 0.235 nan 4.420 nan 0.000 0.279 39 P C -1.106 176.080 177.300 -0.190 0.000 1.276 39 P CA -1.141 61.813 63.100 -0.244 0.000 0.801 39 P CB 1.509 32.795 31.700 -0.690 0.000 1.127 40 V N 0.099 119.910 119.914 -0.171 0.000 2.694 40 V HA -0.384 nan 4.120 nan 0.000 0.306 40 V C 0.906 176.924 176.094 -0.127 0.000 1.054 40 V CA 2.112 64.346 62.300 -0.110 0.000 1.161 40 V CB -1.145 30.633 31.823 -0.076 0.000 0.916 40 V HN -0.182 7.888 8.190 -0.199 0.000 0.490 41 G N 7.415 116.158 108.800 -0.095 0.000 2.213 41 G HA2 -0.261 nan 3.960 nan 0.000 0.236 41 G HA3 -0.261 nan 3.960 nan 0.000 0.236 41 G C -0.767 174.078 174.900 -0.091 0.000 0.991 41 G CA 0.046 45.093 45.100 -0.088 0.000 0.629 41 G HN 0.796 9.458 8.290 -0.080 -0.420 0.517 42 S N 1.728 117.364 115.700 -0.107 0.000 2.707 42 S HA 0.122 nan 4.470 nan 0.000 0.276 42 S C -0.668 173.871 174.600 -0.102 0.000 1.179 42 S CA -0.534 57.603 58.200 -0.105 0.000 0.992 42 S CB 1.773 64.898 63.200 -0.126 0.000 1.030 42 S HN -0.544 7.623 8.310 -0.119 0.071 0.554 43 E N 0.906 121.047 120.200 -0.098 0.000 2.265 43 E HA 0.092 nan 4.350 nan 0.000 0.272 43 E C -1.276 175.249 176.600 -0.125 0.000 1.067 43 E CA -2.518 53.826 56.400 -0.094 0.000 0.900 43 E CB 0.007 29.660 29.700 -0.079 0.000 1.017 43 E HN 0.215 8.519 8.360 -0.093 0.000 0.431 44 P HA -0.061 nan 4.420 nan 0.000 0.267 44 P C -0.633 176.573 177.300 -0.156 0.000 1.205 44 P CA -0.097 62.917 63.100 -0.143 0.000 0.765 44 P CB 0.449 32.085 31.700 -0.106 0.000 0.828 45 R N 4.714 125.084 120.500 -0.217 0.000 2.248 45 R HA 0.190 nan 4.340 nan 0.000 0.328 45 R C -0.678 175.518 176.300 -0.174 0.000 1.067 45 R CA -0.223 55.757 56.100 -0.200 0.000 0.924 45 R CB 0.394 30.533 30.300 -0.268 0.000 1.013 45 R HN 0.539 8.644 8.270 -0.274 0.000 0.454 46 S N 3.406 119.032 115.700 -0.124 0.000 2.654 46 S HA 0.575 nan 4.470 nan 0.000 0.283 46 S C -0.521 174.022 174.600 -0.095 0.000 1.180 46 S CA -0.529 57.608 58.200 -0.106 0.000 1.021 46 S CB 1.212 64.367 63.200 -0.075 0.000 1.018 46 S HN 0.201 8.448 8.310 -0.105 0.000 0.532 47 G N 2.388 111.136 108.800 -0.087 0.000 2.870 47 G HA2 -0.436 nan 3.960 nan 0.000 0.685 47 G HA3 -0.436 nan 3.960 nan 0.000 0.685 47 G C 0.547 175.404 174.900 -0.073 0.000 1.556 47 G CA 0.182 45.243 45.100 -0.065 0.000 1.042 47 G HN -0.187 8.050 8.290 -0.088 0.000 0.592 48 T N 3.154 117.683 114.554 -0.041 0.000 2.592 48 T HA -0.513 nan 4.350 nan 0.000 0.267 48 T C 1.642 176.334 174.700 -0.013 0.000 1.060 48 T CA 5.262 67.350 62.100 -0.020 0.000 1.167 48 T CB -0.359 68.516 68.868 0.013 0.000 0.863 48 T HN 0.072 8.297 8.240 -0.025 0.000 0.431 49 A N 1.069 123.884 122.820 -0.007 0.000 1.869 49 A HA -0.359 nan 4.320 nan 0.000 0.218 49 A C 1.712 179.296 177.584 -0.001 0.000 1.203 49 A CA 3.243 55.281 52.037 0.001 0.000 0.638 49 A CB -0.699 18.300 19.000 -0.002 0.000 0.831 49 A HN 0.215 8.359 8.150 -0.009 0.000 0.450 50 A N -2.107 120.700 122.820 -0.022 0.000 1.972 50 A HA -0.230 nan 4.320 nan 0.000 0.219 50 A C 2.496 180.065 177.584 -0.024 0.000 1.169 50 A CA 2.599 54.621 52.037 -0.025 0.000 0.635 50 A CB -0.816 18.153 19.000 -0.052 0.000 0.810 50 A HN -0.292 7.839 8.150 -0.032 0.000 0.446 51 I N -0.949 119.580 120.570 -0.067 0.000 2.163 51 I HA -0.583 nan 4.170 nan 0.000 0.240 51 I C 1.557 177.725 176.117 0.085 0.000 1.081 51 I CA 4.139 65.383 61.300 -0.093 0.000 1.353 51 I CB -0.243 37.588 38.000 -0.282 0.000 1.054 51 I HN -0.019 8.142 8.210 -0.082 0.000 0.407 52 R N -0.552 120.003 120.500 0.091 0.000 2.103 52 R HA -0.496 nan 4.340 nan 0.000 0.242 52 R C 2.190 178.562 176.300 0.120 0.000 1.142 52 R CA 4.015 60.198 56.100 0.140 0.000 0.960 52 R CB -0.295 30.054 30.300 0.083 0.000 0.858 52 R HN 0.298 8.589 8.270 0.035 0.000 0.439 53 E N -1.477 118.768 120.200 0.075 0.000 2.051 53 E HA -0.312 nan 4.350 nan 0.000 0.192 53 E C 2.211 178.844 176.600 0.055 0.000 0.991 53 E CA 3.065 59.498 56.400 0.055 0.000 0.799 53 E CB -0.287 29.438 29.700 0.041 0.000 0.748 53 E HN -0.306 8.087 8.360 0.057 0.001 0.449 54 F N 1.448 121.352 119.950 -0.077 0.000 2.095 54 F HA -0.423 nan 4.527 nan 0.000 0.298 54 F C 2.130 177.868 175.800 -0.103 0.000 1.104 54 F CA 3.635 61.548 58.000 -0.146 0.000 1.232 54 F CB -0.069 38.756 39.000 -0.291 0.000 0.987 54 F HN -0.357 7.964 8.300 0.154 0.072 0.475 55 Y N -2.321 117.906 120.300 -0.121 0.000 2.242 55 Y HA -0.481 nan 4.550 nan 0.000 0.291 55 Y C 1.922 177.716 175.900 -0.176 0.000 1.137 55 Y CA 3.485 61.477 58.100 -0.181 0.000 1.181 55 Y CB -0.958 37.518 38.460 0.026 0.000 0.989 55 Y HN -0.200 8.145 8.280 0.109 0.000 0.527 56 A N -0.956 121.894 122.820 0.051 0.000 1.917 56 A HA -0.426 nan 4.320 nan 0.000 0.219 56 A C 2.608 180.157 177.584 -0.058 0.000 1.182 56 A CA 3.182 55.222 52.037 0.004 0.000 0.633 56 A CB -0.977 18.032 19.000 0.016 0.000 0.819 56 A HN 0.165 8.373 8.150 0.097 0.000 0.448 57 N N -2.489 116.140 118.700 -0.119 0.000 2.270 57 N HA -0.159 nan 4.740 nan 0.000 0.181 57 N C 2.657 178.045 175.510 -0.204 0.000 1.016 57 N CA 2.689 55.651 53.050 -0.146 0.000 0.870 57 N CB -0.259 38.142 38.487 -0.145 0.000 0.979 57 N HN -0.211 8.085 8.380 -0.129 0.006 0.431 58 S N 2.349 117.864 115.700 -0.309 0.000 2.387 58 S HA -0.182 nan 4.470 nan 0.000 0.226 58 S C 1.735 176.251 174.600 -0.141 0.000 1.026 58 S CA 3.534 61.563 58.200 -0.286 0.000 0.972 58 S CB -0.000 62.980 63.200 -0.367 0.000 0.814 58 S HN -0.328 7.649 8.310 -0.388 0.100 0.477 59 L N -0.762 120.410 121.223 -0.084 0.000 2.622 59 L HA -0.155 nan 4.340 nan 0.000 0.233 59 L C 0.709 177.554 176.870 -0.042 0.000 1.156 59 L CA 1.549 56.365 54.840 -0.040 0.000 0.866 59 L CB -0.886 41.162 42.059 -0.018 0.000 0.980 59 L HN 0.175 8.354 8.230 -0.085 0.000 0.448 60 K N -1.193 119.167 120.400 -0.066 0.000 2.217 60 K HA -0.150 nan 4.320 nan 0.000 0.202 60 K C 0.241 176.819 176.600 -0.037 0.000 1.051 60 K CA 1.075 57.334 56.287 -0.047 0.000 0.952 60 K CB 0.264 32.729 32.500 -0.058 0.000 0.736 60 K HN -0.634 7.364 8.250 -0.095 0.194 0.453 61 L N -0.458 120.723 121.223 -0.071 0.000 2.399 61 L HA 0.285 nan 4.340 nan 0.000 0.265 61 L C -1.232 175.652 176.870 0.023 0.000 1.089 61 L CA -2.618 52.189 54.840 -0.054 0.000 0.802 61 L CB -0.749 41.166 42.059 -0.240 0.000 1.180 61 L HN -0.601 7.536 8.230 -0.101 0.033 0.454 62 P HA 0.128 nan 4.420 nan 0.000 0.238 62 P C -1.463 175.922 177.300 0.142 0.000 1.794 62 P CA -0.607 62.552 63.100 0.099 0.000 1.088 62 P CB -1.463 30.300 31.700 0.104 0.000 1.923 63 L N 1.196 122.491 121.223 0.119 0.000 2.416 63 L HA 0.120 nan 4.340 nan 0.000 0.272 63 L C -0.404 176.530 176.870 0.106 0.000 1.161 63 L CA -0.227 54.701 54.840 0.148 0.000 0.845 63 L CB -0.032 42.101 42.059 0.123 0.000 1.119 63 L HN -0.571 7.672 8.230 0.076 0.033 0.464 64 A N 4.001 126.889 122.820 0.113 0.000 2.363 64 A HA 0.513 nan 4.320 nan 0.000 0.296 64 A C -2.170 175.474 177.584 0.100 0.000 1.237 64 A CA -1.106 50.979 52.037 0.080 0.000 0.773 64 A CB 1.697 20.733 19.000 0.060 0.000 1.153 64 A HN 0.767 8.897 8.150 0.140 0.104 0.473 65 V N 1.671 121.649 119.914 0.106 0.000 2.715 65 V HA 0.864 nan 4.120 nan 0.000 0.310 65 V C -1.975 174.203 176.094 0.141 0.000 1.054 65 V CA -2.474 59.928 62.300 0.170 0.000 0.928 65 V CB 2.288 34.241 31.823 0.216 0.000 1.007 65 V HN 0.530 9.137 8.190 0.076 -0.372 0.437 66 E N 3.221 123.539 120.200 0.197 0.000 2.354 66 E HA 0.272 nan 4.350 nan 0.000 0.283 66 E C -1.386 175.336 176.600 0.203 0.000 0.938 66 E CA -1.767 54.718 56.400 0.141 0.000 0.777 66 E CB 3.254 33.007 29.700 0.087 0.000 1.222 66 E HN -0.211 8.316 8.360 0.279 0.000 0.423 67 L N 3.492 124.796 121.223 0.136 0.000 2.490 67 L HA -0.028 nan 4.340 nan 0.000 0.274 67 L C 0.771 177.727 176.870 0.143 0.000 1.201 67 L CA 1.217 56.153 54.840 0.159 0.000 0.869 67 L CB 0.161 42.242 42.059 0.037 0.000 1.123 67 L HN 0.402 8.671 8.230 0.066 0.000 0.484 68 T N 0.321 114.982 114.554 0.179 0.000 3.023 68 T HA 0.165 nan 4.350 nan 0.000 0.253 68 T C 0.227 174.982 174.700 0.093 0.000 1.038 68 T CA -0.100 62.070 62.100 0.116 0.000 0.962 68 T CB 0.698 69.632 68.868 0.110 0.000 1.018 68 T HN 0.449 8.845 8.240 0.259 0.000 0.521 69 Q N -0.396 119.470 119.800 0.109 0.000 2.685 69 Q HA 0.219 nan 4.340 nan 0.000 0.301 69 Q C -1.754 174.289 176.000 0.072 0.000 0.924 69 Q CA -1.061 54.791 55.803 0.081 0.000 0.755 69 Q CB 3.563 32.353 28.738 0.087 0.000 1.470 69 Q HN -0.464 7.891 8.270 0.142 0.000 0.434 70 E N -0.232 119.998 120.200 0.050 0.000 2.398 70 E HA 0.032 nan 4.350 nan 0.000 0.263 70 E C -0.712 175.918 176.600 0.050 0.000 1.046 70 E CA -0.118 56.301 56.400 0.032 0.000 0.908 70 E CB 0.524 30.237 29.700 0.022 0.000 0.963 70 E HN 0.063 8.451 8.360 0.046 0.000 0.431 71 V N 2.082 122.008 119.914 0.020 0.000 2.530 71 V HA 0.024 nan 4.120 nan 0.000 0.282 71 V C -0.076 176.040 176.094 0.037 0.000 1.048 71 V CA -0.052 62.267 62.300 0.031 0.000 0.997 71 V CB -0.231 31.555 31.823 -0.061 0.000 0.987 71 V HN 0.342 8.526 8.190 -0.010 0.000 0.477 72 R N 7.187 127.731 120.500 0.074 0.000 2.254 72 R HA 0.305 nan 4.340 nan 0.000 0.318 72 R C -1.852 174.485 176.300 0.060 0.000 1.031 72 R CA -1.621 54.515 56.100 0.060 0.000 0.905 72 R CB 1.068 31.412 30.300 0.074 0.000 1.050 72 R HN 0.492 8.832 8.270 0.116 0.000 0.456 73 A N 1.999 124.836 122.820 0.028 0.000 2.408 73 A HA 0.770 nan 4.320 nan 0.000 0.295 73 A C -2.075 175.514 177.584 0.009 0.000 1.040 73 A CA -0.439 51.604 52.037 0.010 0.000 0.707 73 A CB 2.385 21.353 19.000 -0.053 0.000 1.235 73 A HN -0.048 8.114 8.150 0.019 0.000 0.418 74 V N 2.455 122.385 119.914 0.027 0.000 3.098 74 V HA 0.297 nan 4.120 nan 0.000 0.294 74 V C -1.564 174.556 176.094 0.043 0.000 1.351 74 V CA -0.261 62.055 62.300 0.027 0.000 0.999 74 V CB 2.897 34.743 31.823 0.038 0.000 1.104 74 V HN 0.610 8.830 8.190 0.049 0.000 0.438 75 A N 7.354 130.193 122.820 0.031 0.000 2.103 75 A HA -0.258 nan 4.320 nan 0.000 0.269 75 A C -0.417 177.208 177.584 0.069 0.000 1.346 75 A CA 1.655 53.719 52.037 0.044 0.000 0.755 75 A CB -1.418 17.612 19.000 0.050 0.000 1.146 75 A HN 0.691 8.852 8.150 0.019 0.000 0.330 76 N N -5.181 113.553 118.700 0.057 0.000 2.900 76 N HA -0.394 nan 4.740 nan 0.000 0.240 76 N C -1.244 174.405 175.510 0.233 0.000 0.953 76 N CA 1.958 55.081 53.050 0.121 0.000 0.950 76 N CB -0.513 38.054 38.487 0.134 0.000 1.102 76 N HN 0.548 8.936 8.380 0.014 0.000 0.593 77 E N -2.270 118.044 120.200 0.191 0.000 2.343 77 E HA 0.794 nan 4.350 nan 0.000 0.270 77 E C -2.807 173.937 176.600 0.239 0.000 0.895 77 E CA -1.342 55.213 56.400 0.258 0.000 0.767 77 E CB 4.655 34.522 29.700 0.278 0.000 1.248 77 E HN -0.229 8.034 8.360 0.125 0.172 0.440 78 A N 0.202 123.209 122.820 0.312 0.000 2.549 78 A HA 1.047 nan 4.320 nan 0.000 0.297 78 A C -2.745 175.020 177.584 0.301 0.000 1.061 78 A CA -1.158 51.032 52.037 0.254 0.000 0.690 78 A CB 4.043 23.180 19.000 0.229 0.000 1.287 78 A HN 0.544 8.887 8.150 0.320 0.000 0.402 79 A N 0.020 122.989 122.820 0.249 0.000 2.486 79 A HA 1.190 nan 4.320 nan 0.000 0.300 79 A C -2.916 174.798 177.584 0.217 0.000 1.048 79 A CA -1.148 50.997 52.037 0.179 0.000 0.696 79 A CB 2.854 21.942 19.000 0.146 0.000 1.278 79 A HN 0.609 8.880 8.150 0.203 0.000 0.405 80 F N -2.671 117.289 119.950 0.015 0.000 2.631 80 F HA 0.598 nan 4.527 nan 0.000 0.308 80 F C -2.906 173.025 175.800 0.218 0.000 1.097 80 F CA -1.994 56.028 58.000 0.036 0.000 0.952 80 F CB 3.008 41.944 39.000 -0.107 0.000 1.307 80 F HN 0.202 8.264 8.300 -0.397 0.000 0.450 81 A N -0.862 122.201 122.820 0.405 0.000 2.330 81 A HA 0.953 nan 4.320 nan 0.000 0.327 81 A C -2.004 175.916 177.584 0.561 0.000 1.155 81 A CA -1.399 50.856 52.037 0.362 0.000 0.803 81 A CB 1.721 20.829 19.000 0.180 0.000 1.208 81 A HN 0.466 8.838 8.150 0.370 0.000 0.477 82 F N -1.809 118.227 119.950 0.144 0.000 3.122 82 F HA 0.818 nan 4.527 nan 0.000 0.325 82 F C -2.194 173.666 175.800 0.101 0.000 1.162 82 F CA -1.536 56.554 58.000 0.151 0.000 0.876 82 F CB 2.838 41.990 39.000 0.254 0.000 1.429 82 F HN -0.264 8.067 8.300 0.051 0.000 0.484 83 I N -6.144 114.449 120.570 0.038 0.000 2.828 83 I HA 0.634 nan 4.170 nan 0.000 0.302 83 I C -1.995 174.147 176.117 0.041 0.000 1.101 83 I CA -1.574 59.668 61.300 -0.097 0.000 1.031 83 I CB 3.593 41.582 38.000 -0.018 0.000 1.231 83 I HN -0.159 8.237 8.210 0.311 0.000 0.427 84 V N 2.858 122.756 119.914 -0.027 0.000 2.443 84 V HA 0.537 nan 4.120 nan 0.000 0.293 84 V C -1.286 174.837 176.094 0.050 0.000 1.021 84 V CA -1.308 61.047 62.300 0.093 0.000 0.848 84 V CB 1.482 33.384 31.823 0.133 0.000 0.998 84 V HN 0.631 8.745 8.190 -0.126 0.000 0.424 85 S N 6.866 122.604 115.700 0.064 0.000 2.566 85 S HA 1.014 nan 4.470 nan 0.000 0.298 85 S C -2.034 172.612 174.600 0.076 0.000 1.083 85 S CA -1.424 56.746 58.200 -0.049 0.000 0.978 85 S CB 3.128 66.293 63.200 -0.059 0.000 1.073 85 S HN 0.502 8.765 8.310 0.100 0.108 0.491 86 F N -1.659 118.312 119.950 0.036 0.000 2.693 86 F HA 0.523 nan 4.527 nan 0.000 0.309 86 F C -3.049 172.790 175.800 0.066 0.000 1.129 86 F CA -1.478 56.552 58.000 0.049 0.000 0.948 86 F CB 3.179 42.210 39.000 0.051 0.000 1.315 86 F HN 0.123 8.028 8.300 -0.657 0.000 0.447 87 E N -0.098 120.278 120.200 0.294 0.000 2.199 87 E HA 0.338 nan 4.350 nan 0.000 0.265 87 E C -1.600 175.207 176.600 0.345 0.000 0.882 87 E CA -2.095 54.430 56.400 0.208 0.000 0.759 87 E CB 3.521 33.275 29.700 0.091 0.000 1.148 87 E HN 0.315 8.867 8.360 0.321 0.000 0.412 88 Y N 8.995 129.419 120.300 0.208 0.000 2.944 88 Y HA -0.015 nan 4.550 nan 0.000 0.335 88 Y C -1.669 174.286 175.900 0.092 0.000 1.075 88 Y CA -0.576 57.624 58.100 0.167 0.000 1.240 88 Y CB 0.086 38.672 38.460 0.210 0.000 1.167 88 Y HN 0.803 9.199 8.280 0.365 0.104 0.555 89 Q N 4.749 124.462 119.800 -0.145 0.000 2.401 89 Q HA -0.370 nan 4.340 nan 0.000 0.355 89 Q C -0.128 175.855 176.000 -0.028 0.000 1.355 89 Q CA 0.101 55.825 55.803 -0.132 0.000 0.971 89 Q CB -2.231 26.366 28.738 -0.236 0.000 1.102 89 Q HN 0.349 8.551 8.270 -0.115 0.000 0.309 90 G N 0.706 109.502 108.800 -0.007 0.000 2.269 90 G HA2 -0.503 nan 3.960 nan 0.000 0.277 90 G HA3 -0.503 nan 3.960 nan 0.000 0.277 90 G C -1.283 173.632 174.900 0.025 0.000 1.008 90 G CA 0.010 45.114 45.100 0.007 0.000 0.774 90 G HN 0.221 8.728 8.290 -0.012 -0.225 0.511 91 R N -1.101 119.431 120.500 0.054 0.000 2.422 91 R HA 0.211 nan 4.340 nan 0.000 0.307 91 R C -2.265 174.058 176.300 0.039 0.000 1.004 91 R CA -1.524 54.618 56.100 0.070 0.000 0.882 91 R CB 1.778 32.167 30.300 0.148 0.000 1.164 91 R HN -0.305 7.952 8.270 0.063 0.051 0.489 92 K N 6.769 127.151 120.400 -0.030 0.000 2.213 92 K HA 0.364 nan 4.320 nan 0.000 0.270 92 K C -1.693 174.774 176.600 -0.221 0.000 1.002 92 K CA -0.694 55.518 56.287 -0.126 0.000 0.868 92 K CB 1.934 34.380 32.500 -0.089 0.000 1.093 92 K HN 0.447 8.686 8.250 -0.019 0.000 0.454 93 T N 7.894 122.139 114.554 -0.515 0.000 2.786 93 T HA 0.511 nan 4.350 nan 0.000 0.283 93 T C -1.596 172.785 174.700 -0.531 0.000 0.992 93 T CA -0.332 61.444 62.100 -0.539 0.000 0.954 93 T CB 1.720 70.165 68.868 -0.706 0.000 0.934 93 T HN -0.080 7.703 8.240 -0.761 0.000 0.440 94 V N 7.765 127.550 119.914 -0.215 0.000 2.357 94 V HA 0.648 nan 4.120 nan 0.000 0.284 94 V C -1.340 174.737 176.094 -0.027 0.000 1.018 94 V CA -1.090 61.145 62.300 -0.108 0.000 0.841 94 V CB 0.975 32.781 31.823 -0.029 0.000 0.991 94 V HN 0.873 8.993 8.190 -0.118 0.000 0.437 95 V N 7.449 127.306 119.914 -0.095 0.000 2.398 95 V HA 0.597 nan 4.120 nan 0.000 0.286 95 V C -1.594 174.369 176.094 -0.218 0.000 1.026 95 V CA -1.783 60.413 62.300 -0.174 0.000 0.868 95 V CB 2.026 33.662 31.823 -0.312 0.000 0.982 95 V HN 0.990 9.115 8.190 -0.108 0.000 0.443 96 A N 8.649 131.384 122.820 -0.141 0.000 2.540 96 A HA 0.660 nan 4.320 nan 0.000 0.340 96 A C -2.683 174.774 177.584 -0.210 0.000 1.424 96 A CA -3.013 48.928 52.037 -0.159 0.000 0.940 96 A CB -0.190 18.830 19.000 0.033 0.000 1.149 96 A HN 0.926 8.920 8.150 -0.070 0.114 0.505 97 P HA 0.505 nan 4.420 nan 0.000 0.288 97 P C -2.054 175.131 177.300 -0.191 0.000 1.297 97 P CA -1.734 61.220 63.100 -0.244 0.000 0.864 97 P CB 2.240 33.764 31.700 -0.293 0.000 1.237 98 I N -1.827 118.757 120.570 0.023 0.000 2.439 98 I HA 0.249 nan 4.170 nan 0.000 0.285 98 I C -1.550 174.578 176.117 0.019 0.000 1.021 98 I CA -0.850 60.472 61.300 0.036 0.000 1.091 98 I CB 2.893 40.909 38.000 0.025 0.000 1.242 98 I HN -0.124 8.147 8.210 0.102 0.000 0.439 99 D N 9.049 129.323 120.400 -0.211 0.000 2.175 99 D HA 0.532 nan 4.640 nan 0.000 0.248 99 D C -2.010 174.146 176.300 -0.240 0.000 1.047 99 D CA -0.785 53.022 54.000 -0.322 0.000 0.883 99 D CB 1.792 42.065 40.800 -0.879 0.000 1.180 99 D HN 0.133 8.266 8.370 -0.395 0.000 0.438 100 H N 2.746 121.814 119.070 -0.004 0.000 2.505 100 H HA 0.623 nan 4.556 nan 0.000 0.338 100 H C -1.678 173.893 175.328 0.406 0.000 1.057 100 H CA -1.766 54.352 56.048 0.117 0.000 1.202 100 H CB 2.668 32.485 29.762 0.092 0.000 1.466 100 H HN 0.470 8.893 8.280 0.239 0.000 0.499 101 F N 5.071 124.890 119.950 -0.218 0.000 2.508 101 F HA 0.701 nan 4.527 nan 0.000 0.325 101 F C -1.844 173.745 175.800 -0.351 0.000 1.090 101 F CA -2.643 55.193 58.000 -0.273 0.000 0.945 101 F CB 3.435 42.340 39.000 -0.157 0.000 1.156 101 F HN 0.965 9.391 8.300 0.210 0.000 0.463 102 R N 0.733 121.100 120.500 -0.221 0.000 2.534 102 R HA 0.725 nan 4.340 nan 0.000 0.301 102 R C -1.698 174.500 176.300 -0.170 0.000 0.961 102 R CA -1.140 54.902 56.100 -0.097 0.000 0.871 102 R CB 3.459 33.690 30.300 -0.116 0.000 1.170 102 R HN 0.504 8.577 8.270 -0.330 0.000 0.446 103 F N 4.906 124.860 119.950 0.006 0.000 2.483 103 F HA 0.595 nan 4.527 nan 0.000 0.329 103 F C -0.540 175.279 175.800 0.031 0.000 1.064 103 F CA -1.442 56.575 58.000 0.028 0.000 0.986 103 F CB 2.751 41.792 39.000 0.068 0.000 1.218 103 F HN 0.683 9.239 8.300 0.426 0.000 0.484 104 N N 0.514 119.343 118.700 0.215 0.000 2.485 104 N HA 0.250 nan 4.740 nan 0.000 0.280 104 N C 0.819 176.412 175.510 0.139 0.000 1.205 104 N CA -1.066 52.064 53.050 0.133 0.000 0.959 104 N CB 1.939 40.473 38.487 0.079 0.000 1.206 104 N HN 0.422 8.937 8.380 0.224 0.000 0.545 105 G N -1.536 107.314 108.800 0.084 0.000 2.469 105 G HA2 -0.303 nan 3.960 nan 0.000 0.220 105 G HA3 -0.303 nan 3.960 nan 0.000 0.220 105 G C 0.785 175.709 174.900 0.039 0.000 1.136 105 G CA 2.002 47.136 45.100 0.056 0.000 0.759 105 G HN 0.504 8.835 8.290 0.069 0.000 0.562 106 A N -0.393 122.455 122.820 0.046 0.000 2.067 106 A HA -0.112 nan 4.320 nan 0.000 0.219 106 A C 0.339 177.938 177.584 0.025 0.000 1.158 106 A CA 0.856 52.908 52.037 0.024 0.000 0.661 106 A CB -0.360 18.660 19.000 0.034 0.000 0.801 106 A HN -0.157 8.013 8.150 0.054 0.013 0.452 107 G N -5.480 103.394 108.800 0.124 0.000 2.148 107 G HA2 -0.262 nan 3.960 nan 0.000 0.203 107 G HA3 -0.262 nan 3.960 nan 0.000 0.203 107 G C -1.269 173.931 174.900 0.500 0.000 0.993 107 G CA -0.337 44.932 45.100 0.281 0.000 0.661 107 G HN -0.153 8.060 8.290 0.151 0.167 0.518 108 K N -0.757 119.803 120.400 0.266 0.000 2.095 108 K HA 0.666 nan 4.320 nan 0.000 0.252 108 K C -0.869 175.681 176.600 -0.084 0.000 0.977 108 K CA -2.190 54.169 56.287 0.119 0.000 0.900 108 K CB 1.501 34.038 32.500 0.062 0.000 1.060 108 K HN -0.615 7.849 8.250 0.194 -0.098 0.449 109 V N 1.554 121.253 119.914 -0.357 0.000 2.415 109 V HA 0.218 nan 4.120 nan 0.000 0.267 109 V C 0.693 176.636 176.094 -0.251 0.000 1.042 109 V CA 0.943 62.845 62.300 -0.663 0.000 1.000 109 V CB -1.432 29.753 31.823 -1.062 0.000 1.015 109 V HN 0.052 8.065 8.190 -0.296 0.000 0.478 110 V N 0.973 120.768 119.914 -0.198 0.000 3.235 110 V HA 0.380 nan 4.120 nan 0.000 0.259 110 V C -0.578 175.478 176.094 -0.063 0.000 1.133 110 V CA 0.612 62.871 62.300 -0.068 0.000 1.128 110 V CB -0.110 31.690 31.823 -0.038 0.000 0.757 110 V HN 0.524 8.554 8.190 -0.268 0.000 0.469 111 S N -1.997 113.624 115.700 -0.132 0.000 2.543 111 S HA 0.391 nan 4.470 nan 0.000 0.274 111 S C -2.539 171.954 174.600 -0.179 0.000 1.149 111 S CA -0.081 58.056 58.200 -0.105 0.000 0.866 111 S CB 2.856 66.013 63.200 -0.073 0.000 1.111 111 S HN -0.609 7.519 8.310 -0.245 0.035 0.457 112 M N 1.205 120.749 119.600 -0.093 0.000 2.421 112 M HA 0.559 nan 4.480 nan 0.000 0.287 112 M C -2.646 173.691 176.300 0.061 0.000 1.183 112 M CA 0.050 55.315 55.300 -0.058 0.000 0.916 112 M CB 4.316 36.825 32.600 -0.152 0.000 1.701 112 M HN 0.170 8.428 8.290 -0.053 0.000 0.470 113 R N 2.657 123.250 120.500 0.154 0.000 2.574 113 R HA 0.729 nan 4.340 nan 0.000 0.288 113 R C -2.234 174.182 176.300 0.194 0.000 1.004 113 R CA -1.311 54.871 56.100 0.136 0.000 0.895 113 R CB 3.780 34.158 30.300 0.129 0.000 1.191 113 R HN 0.542 8.950 8.270 0.230 0.000 0.444 114 A N 4.402 127.342 122.820 0.199 0.000 2.256 114 A HA 0.656 nan 4.320 nan 0.000 0.317 114 A C -2.343 175.382 177.584 0.234 0.000 1.318 114 A CA -1.642 50.581 52.037 0.309 0.000 0.894 114 A CB 1.239 20.535 19.000 0.495 0.000 1.165 114 A HN 0.672 8.907 8.150 0.141 0.000 0.525 115 L N 5.483 126.823 121.223 0.196 0.000 2.259 115 L HA 0.633 nan 4.340 nan 0.000 0.288 115 L C -2.273 174.706 176.870 0.182 0.000 1.051 115 L CA -0.797 54.096 54.840 0.089 0.000 0.824 115 L CB 0.700 42.784 42.059 0.042 0.000 1.206 115 L HN 0.220 8.565 8.230 0.190 0.000 0.429 116 F N 1.512 121.456 119.950 -0.010 0.000 2.678 116 F HA 0.569 nan 4.527 nan 0.000 0.308 116 F C -1.919 173.867 175.800 -0.023 0.000 1.118 116 F CA -1.628 56.357 58.000 -0.025 0.000 0.959 116 F CB 2.568 41.545 39.000 -0.037 0.000 1.305 116 F HN -0.493 7.582 8.300 -0.374 0.000 0.443 117 G N -1.096 107.717 108.800 0.022 0.000 3.251 117 G HA2 0.333 nan 3.960 nan 0.000 0.248 117 G HA3 0.333 nan 3.960 nan 0.000 0.248 117 G C -0.443 174.484 174.900 0.044 0.000 1.320 117 G CA -0.378 44.687 45.100 -0.058 0.000 0.982 117 G HN 0.097 8.803 8.290 0.132 -0.337 0.575 118 E N -1.014 119.186 120.200 0.000 0.000 2.268 118 E HA -0.188 nan 4.350 nan 0.000 0.195 118 E C 1.710 178.282 176.600 -0.046 0.000 0.995 118 E CA 2.530 58.929 56.400 -0.002 0.000 0.836 118 E CB -0.472 29.221 29.700 -0.011 0.000 0.763 118 E HN 0.348 8.693 8.360 -0.024 0.000 0.491 119 K N -1.247 119.130 120.400 -0.038 0.000 2.365 119 K HA -0.148 nan 4.320 nan 0.000 0.199 119 K C 0.618 177.135 176.600 -0.139 0.000 1.045 119 K CA 1.456 57.709 56.287 -0.056 0.000 0.962 119 K CB -0.591 31.906 32.500 -0.005 0.000 0.759 119 K HN 0.284 8.491 8.250 -0.017 0.032 0.469 120 N N -1.304 117.329 118.700 -0.112 0.000 2.251 120 N HA 0.140 nan 4.740 nan 0.000 0.217 120 N C -2.036 173.295 175.510 -0.299 0.000 1.124 120 N CA 0.249 53.219 53.050 -0.133 0.000 0.843 120 N CB 0.931 39.469 38.487 0.085 0.000 1.024 120 N HN -0.490 7.702 8.380 -0.024 0.173 0.501 121 I N 0.076 120.390 120.570 -0.426 0.000 2.382 121 I HA 0.227 nan 4.170 nan 0.000 0.286 121 I C -1.470 174.371 176.117 -0.460 0.000 1.002 121 I CA -0.796 60.331 61.300 -0.288 0.000 1.135 121 I CB 1.109 39.073 38.000 -0.060 0.000 1.288 121 I HN -0.921 6.978 8.210 -0.402 0.070 0.448 122 H N 7.448 126.493 119.070 -0.042 0.000 2.505 122 H HA 0.409 nan 4.556 nan 0.000 0.338 122 H C -1.982 173.307 175.328 -0.065 0.000 1.057 122 H CA -1.563 54.459 56.048 -0.043 0.000 1.202 122 H CB 2.228 31.962 29.762 -0.047 0.000 1.466 122 H HN 0.991 9.112 8.280 -0.071 0.116 0.499 123 A N 2.984 125.833 122.820 0.048 0.000 2.359 123 A HA 0.539 nan 4.320 nan 0.000 0.303 123 A C -1.162 176.435 177.584 0.022 0.000 1.066 123 A CA -0.175 51.867 52.037 0.009 0.000 0.730 123 A CB 1.892 20.893 19.000 0.002 0.000 1.211 123 A HN 0.566 8.748 8.150 0.054 0.000 0.439 124 G N 1.381 110.187 108.800 0.010 0.000 5.233 124 G HA2 0.002 nan 3.960 nan 0.000 0.203 124 G HA3 0.002 nan 3.960 nan 0.000 0.203 124 G C -0.838 174.065 174.900 0.005 0.000 0.734 124 G CA 1.155 46.262 45.100 0.012 0.000 0.662 124 G HN 0.489 8.777 8.290 -0.004 0.000 0.468 125 A N 0.000 122.824 122.820 0.007 0.000 2.254 125 A HA 0.000 nan 4.320 nan 0.000 0.244 125 A CA 0.000 52.041 52.037 0.007 0.000 0.836 125 A CB 0.000 19.008 19.000 0.013 0.000 0.831 125 A HN 0.000 8.156 8.150 0.011 0.000 0.486