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 2qux_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKTIVLSVGE ATRTLTEIQS TADRQIFEEK VGPLVGRLRL TASLRQNGAK DATA SEQUENCE TAYRVNLKLD QADVVDSGXX XXXXLPKVRY TQVWSHDVTI VANSTEASRK DATA SEQUENCE SLYDLTKSLV ATSQVEDLVV NLVPLGR 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 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 K N 1.399 121.834 120.400 0.058 0.000 2.345 2 K HA 0.741 5.061 4.320 -0.000 0.000 0.255 2 K C -0.888 175.860 176.600 0.247 0.000 0.934 2 K CA -0.582 55.784 56.287 0.131 0.000 0.801 2 K CB 2.095 34.684 32.500 0.148 0.000 1.137 2 K HN 0.897 nan 8.250 nan 0.000 0.424 3 T N -0.492 114.188 114.554 0.211 0.000 2.896 3 T HA 0.619 4.969 4.350 -0.000 0.000 0.297 3 T C -0.735 173.967 174.700 0.003 0.000 1.108 3 T CA -0.848 61.357 62.100 0.174 0.000 1.004 3 T CB 1.269 70.187 68.868 0.084 0.000 1.159 3 T HN 0.551 nan 8.240 nan 0.000 0.499 4 I N 1.830 122.313 120.570 -0.145 0.000 2.509 4 I HA 0.700 4.870 4.170 -0.000 0.000 0.293 4 I C -1.438 174.603 176.117 -0.128 0.000 1.020 4 I CA -1.213 59.952 61.300 -0.224 0.000 1.088 4 I CB 1.667 39.397 38.000 -0.451 0.000 1.267 4 I HN 0.600 nan 8.210 nan 0.000 0.430 5 V N 7.824 127.682 119.914 -0.095 0.000 2.417 5 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 5 V C -0.171 175.882 176.094 -0.068 0.000 1.024 5 V CA -0.563 61.700 62.300 -0.062 0.000 0.861 5 V CB 1.535 33.335 31.823 -0.040 0.000 0.985 5 V HN 0.519 nan 8.190 nan 0.000 0.436 6 L N 3.372 124.559 121.223 -0.059 0.000 2.329 6 L HA 0.643 4.982 4.340 -0.000 0.000 0.279 6 L C -0.002 176.843 176.870 -0.040 0.000 1.014 6 L CA -0.308 54.498 54.840 -0.058 0.000 0.814 6 L CB 2.064 44.085 42.059 -0.063 0.000 1.257 6 L HN 0.538 nan 8.230 nan 0.000 0.424 7 S N 1.945 117.622 115.700 -0.039 0.000 2.530 7 S HA 0.526 4.996 4.470 -0.000 0.000 0.322 7 S C -0.373 174.211 174.600 -0.027 0.000 1.085 7 S CA -0.533 57.650 58.200 -0.029 0.000 1.096 7 S CB 1.673 64.857 63.200 -0.027 0.000 0.988 7 S HN 0.287 nan 8.310 nan 0.000 0.466 8 V N 3.618 123.520 119.914 -0.020 0.000 2.326 8 V HA 0.719 4.839 4.120 -0.000 0.000 0.281 8 V C 0.992 177.081 176.094 -0.009 0.000 1.015 8 V CA 0.171 62.462 62.300 -0.015 0.000 0.823 8 V CB 0.142 31.959 31.823 -0.010 0.000 1.009 8 V HN 1.175 nan 8.190 nan 0.000 0.436 9 G N 5.013 113.807 108.800 -0.009 0.000 2.550 9 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.277 9 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.277 9 G C 0.596 175.492 174.900 -0.007 0.000 1.190 9 G CA 0.448 45.544 45.100 -0.006 0.000 0.971 9 G HN 0.582 nan 8.290 nan 0.000 0.559 10 E N 1.358 121.555 120.200 -0.005 0.000 2.482 10 E HA 0.362 4.712 4.350 -0.000 0.000 0.196 10 E C 1.539 178.136 176.600 -0.005 0.000 1.047 10 E CA 0.892 57.289 56.400 -0.005 0.000 0.869 10 E CB -0.181 29.517 29.700 -0.003 0.000 0.836 10 E HN 0.942 nan 8.360 nan 0.000 0.520 11 A N 1.399 124.216 122.820 -0.005 0.000 2.286 11 A HA 0.468 4.788 4.320 -0.000 0.000 0.286 11 A C 0.494 178.072 177.584 -0.009 0.000 1.097 11 A CA -0.172 51.862 52.037 -0.005 0.000 0.821 11 A CB 0.525 19.523 19.000 -0.003 0.000 1.076 11 A HN 0.115 nan 8.150 nan 0.000 0.490 12 T N -0.409 114.140 114.554 -0.009 0.000 2.906 12 T HA 0.777 5.127 4.350 -0.000 0.000 0.295 12 T C -0.833 173.861 174.700 -0.009 0.000 1.061 12 T CA -1.048 61.045 62.100 -0.012 0.000 1.000 12 T CB 1.379 70.239 68.868 -0.013 0.000 1.103 12 T HN 0.580 nan 8.240 nan 0.000 0.486 13 R N 1.742 122.234 120.500 -0.013 0.000 2.480 13 R HA 0.560 4.900 4.340 -0.000 0.000 0.306 13 R C -0.952 175.341 176.300 -0.011 0.000 0.958 13 R CA -0.707 55.388 56.100 -0.008 0.000 0.861 13 R CB 1.579 31.874 30.300 -0.009 0.000 1.171 13 R HN 0.821 nan 8.270 nan 0.000 0.445 14 T N 4.263 118.818 114.554 0.001 0.000 2.770 14 T HA 0.431 4.781 4.350 -0.000 0.000 0.297 14 T C 0.400 175.118 174.700 0.030 0.000 0.997 14 T CA -0.538 61.566 62.100 0.007 0.000 0.949 14 T CB 0.731 69.607 68.868 0.013 0.000 0.941 14 T HN 0.217 nan 8.240 nan 0.000 0.457 15 L N 3.547 124.791 121.223 0.034 0.000 2.276 15 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 15 L C 0.498 177.505 176.870 0.229 0.000 1.061 15 L CA -0.568 54.335 54.840 0.105 0.000 0.807 15 L CB 0.959 43.061 42.059 0.071 0.000 1.177 15 L HN 0.539 nan 8.230 nan 0.000 0.429 16 T N 1.901 116.599 114.554 0.240 0.000 2.823 16 T HA 0.175 4.525 4.350 -0.000 0.000 0.279 16 T C -0.256 174.515 174.700 0.117 0.000 0.998 16 T CA -0.573 61.653 62.100 0.210 0.000 0.994 16 T CB 1.792 70.713 68.868 0.087 0.000 0.960 16 T HN 0.488 nan 8.240 nan 0.000 0.448 17 E N 2.371 122.522 120.200 -0.083 0.000 2.351 17 E HA 0.133 4.482 4.350 -0.000 0.000 0.266 17 E C 0.771 177.221 176.600 -0.250 0.000 1.031 17 E CA -0.087 55.996 56.400 -0.527 0.000 0.911 17 E CB 0.307 29.629 29.700 -0.630 0.000 0.986 17 E HN 0.683 nan 8.360 nan 0.000 0.446 18 I N 1.063 121.496 120.570 -0.228 0.000 4.139 18 I HA 0.271 4.441 4.170 -0.000 0.000 0.335 18 I C 0.243 176.289 176.117 -0.119 0.000 1.327 18 I CA -0.329 60.897 61.300 -0.124 0.000 1.112 18 I CB 0.573 38.533 38.000 -0.068 0.000 1.058 18 I HN 0.291 nan 8.210 nan 0.000 0.396 19 Q N 2.032 121.732 119.800 -0.167 0.000 2.479 19 Q HA 0.450 4.790 4.340 -0.000 0.000 0.276 19 Q C -1.741 174.172 176.000 -0.145 0.000 0.989 19 Q CA -0.243 55.488 55.803 -0.120 0.000 0.864 19 Q CB 2.673 31.363 28.738 -0.079 0.000 1.444 19 Q HN 0.400 nan 8.270 nan 0.000 0.388 20 S N 0.685 116.328 115.700 -0.095 0.000 2.537 20 S HA 0.806 5.276 4.470 -0.000 0.000 0.270 20 S C -0.496 174.081 174.600 -0.039 0.000 1.142 20 S CA 0.147 58.302 58.200 -0.075 0.000 0.870 20 S CB 1.852 65.002 63.200 -0.083 0.000 1.112 20 S HN 0.801 nan 8.310 nan 0.000 0.466 21 T N -0.842 113.699 114.554 -0.021 0.000 2.718 21 T HA 0.801 5.151 4.350 -0.000 0.000 0.267 21 T C 1.523 176.222 174.700 -0.001 0.000 0.957 21 T CA -0.286 61.809 62.100 -0.009 0.000 1.025 21 T CB 0.604 69.471 68.868 -0.001 0.000 1.355 21 T HN 1.361 nan 8.240 nan 0.000 0.572 22 A N 0.657 123.481 122.820 0.006 0.000 2.019 22 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 22 A C 1.497 179.094 177.584 0.021 0.000 1.164 22 A CA 1.940 53.984 52.037 0.013 0.000 0.644 22 A CB -0.917 18.092 19.000 0.015 0.000 0.805 22 A HN 0.939 nan 8.150 nan 0.000 0.449 23 D N -2.973 117.442 120.400 0.025 0.000 2.556 23 D HA 0.208 4.848 4.640 -0.000 0.000 0.237 23 D C 0.320 176.643 176.300 0.040 0.000 1.296 23 D CA -0.260 53.763 54.000 0.037 0.000 0.807 23 D CB -0.205 40.621 40.800 0.044 0.000 1.084 23 D HN 0.363 nan 8.370 nan 0.000 0.510 24 R N 0.574 121.092 120.500 0.029 0.000 2.698 24 R HA 0.438 4.778 4.340 -0.000 0.000 0.275 24 R C -1.609 174.699 176.300 0.014 0.000 1.001 24 R CA -0.497 55.622 56.100 0.033 0.000 0.896 24 R CB 1.822 32.138 30.300 0.028 0.000 1.218 24 R HN 0.086 nan 8.270 nan 0.000 0.462 25 Q N 4.090 123.906 119.800 0.026 0.000 2.379 25 Q HA 0.500 4.840 4.340 -0.000 0.000 0.278 25 Q C -1.166 174.821 176.000 -0.023 0.000 1.068 25 Q CA -0.975 54.802 55.803 -0.043 0.000 0.816 25 Q CB 2.488 31.189 28.738 -0.063 0.000 1.387 25 Q HN 0.483 nan 8.270 nan 0.000 0.413 26 I N 1.929 122.413 120.570 -0.142 0.000 2.418 26 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 26 I C -1.224 174.766 176.117 -0.212 0.000 1.008 26 I CA -0.758 60.505 61.300 -0.062 0.000 1.104 26 I CB 1.115 39.097 38.000 -0.030 0.000 1.264 26 I HN 0.520 nan 8.210 nan 0.000 0.438 27 F N 4.163 124.118 119.950 0.009 0.000 2.443 27 F HA 0.512 5.038 4.527 -0.000 0.000 0.335 27 F C 0.442 176.246 175.800 0.007 0.000 1.104 27 F CA -0.457 57.546 58.000 0.005 0.000 1.013 27 F CB 1.558 40.559 39.000 0.002 0.000 1.136 27 F HN 0.390 nan 8.300 nan 0.000 0.470 28 E N 0.634 120.925 120.200 0.151 0.000 2.336 28 E HA 0.199 4.549 4.350 -0.000 0.000 0.267 28 E C -1.245 175.410 176.600 0.091 0.000 0.906 28 E CA -1.079 55.382 56.400 0.101 0.000 0.781 28 E CB 2.240 31.971 29.700 0.052 0.000 1.261 28 E HN 0.543 nan 8.360 nan 0.000 0.436 29 E N 2.052 122.290 120.200 0.063 0.000 2.003 29 E HA 0.040 4.390 4.350 -0.000 0.000 0.279 29 E C -0.774 175.845 176.600 0.033 0.000 1.132 29 E CA -0.062 56.364 56.400 0.045 0.000 0.888 29 E CB 0.283 30.002 29.700 0.031 0.000 1.056 29 E HN 0.182 nan 8.360 nan 0.000 0.399 30 K N 3.783 124.202 120.400 0.032 0.000 2.307 30 K HA 0.208 4.528 4.320 -0.000 0.000 0.240 30 K C -1.128 175.481 176.600 0.015 0.000 1.214 30 K CA -0.196 56.103 56.287 0.021 0.000 1.149 30 K CB 0.575 33.087 32.500 0.020 0.000 1.668 30 K HN 0.206 nan 8.250 nan 0.000 0.314 31 V N 0.506 120.427 119.914 0.012 0.000 2.808 31 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 31 V C 0.447 176.544 176.094 0.005 0.000 1.099 31 V CA -0.475 61.830 62.300 0.008 0.000 0.920 31 V CB 1.703 33.531 31.823 0.008 0.000 1.014 31 V HN 0.891 nan 8.190 nan 0.000 0.425 32 G N 5.782 114.584 108.800 0.003 0.000 2.593 32 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.237 32 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.237 32 G C -2.505 172.395 174.900 -0.000 0.000 1.312 32 G CA -0.257 44.843 45.100 0.000 0.000 0.896 32 G HN 0.775 nan 8.290 nan 0.000 0.574 33 P HA 0.325 nan 4.420 nan 0.000 0.272 33 P C 1.113 178.412 177.300 -0.002 0.000 1.223 33 P CA -0.512 62.586 63.100 -0.003 0.000 0.784 33 P CB 0.790 32.487 31.700 -0.005 0.000 0.923 34 L N 2.992 124.214 121.223 -0.001 0.000 2.127 34 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 34 L C 0.640 177.509 176.870 -0.002 0.000 1.089 34 L CA 1.270 56.110 54.840 -0.000 0.000 0.757 34 L CB -0.577 41.482 42.059 -0.000 0.000 0.899 34 L HN 0.107 nan 8.230 nan 0.000 0.434 35 V N 1.919 121.830 119.914 -0.005 0.000 2.486 35 V HA 0.246 4.366 4.120 -0.000 0.000 0.290 35 V C 1.511 177.598 176.094 -0.013 0.000 0.991 35 V CA 0.712 63.007 62.300 -0.009 0.000 1.142 35 V CB -1.002 30.814 31.823 -0.011 0.000 0.926 35 V HN 0.699 nan 8.190 nan 0.000 0.472 36 G N 4.136 112.929 108.800 -0.012 0.000 2.147 36 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 36 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 36 G C 0.271 175.166 174.900 -0.009 0.000 1.005 36 G CA 0.015 45.104 45.100 -0.018 0.000 0.713 36 G HN 0.695 nan 8.290 nan 0.000 0.515 37 R N -0.753 119.748 120.500 0.002 0.000 2.570 37 R HA 0.337 4.677 4.340 -0.000 0.000 0.277 37 R C 0.918 177.230 176.300 0.020 0.000 1.039 37 R CA -0.575 55.532 56.100 0.011 0.000 1.065 37 R CB 0.490 30.799 30.300 0.016 0.000 0.964 37 R HN 0.299 nan 8.270 nan 0.000 0.428 38 L N 2.739 123.977 121.223 0.024 0.000 2.514 38 L HA 0.047 4.387 4.340 -0.000 0.000 0.280 38 L C 0.135 177.036 176.870 0.052 0.000 1.223 38 L CA 1.145 56.006 54.840 0.035 0.000 0.864 38 L CB 0.218 42.296 42.059 0.030 0.000 1.118 38 L HN 0.538 nan 8.230 nan 0.000 0.494 39 R N 4.251 124.789 120.500 0.064 0.000 2.604 39 R HA 0.643 4.982 4.340 -0.000 0.000 0.281 39 R C -2.057 174.304 176.300 0.101 0.000 1.020 39 R CA -0.888 55.262 56.100 0.085 0.000 0.899 39 R CB 1.461 31.803 30.300 0.070 0.000 1.205 39 R HN 0.618 nan 8.270 nan 0.000 0.450 40 L N 2.425 123.734 121.223 0.143 0.000 2.385 40 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 40 L C -1.376 175.614 176.870 0.199 0.000 0.990 40 L CA 0.092 55.020 54.840 0.147 0.000 0.821 40 L CB 2.480 44.597 42.059 0.098 0.000 1.279 40 L HN 0.611 nan 8.230 nan 0.000 0.412 41 T N 4.411 119.059 114.554 0.156 0.000 2.812 41 T HA 0.861 5.211 4.350 -0.000 0.000 0.282 41 T C -0.667 174.118 174.700 0.141 0.000 0.990 41 T CA -0.336 61.850 62.100 0.143 0.000 0.960 41 T CB 1.462 70.391 68.868 0.101 0.000 0.948 41 T HN 0.820 nan 8.240 nan 0.000 0.438 42 A N 2.635 125.547 122.820 0.152 0.000 2.356 42 A HA 0.852 5.172 4.320 -0.000 0.000 0.310 42 A C -0.331 177.313 177.584 0.101 0.000 1.075 42 A CA -0.705 51.408 52.037 0.128 0.000 0.746 42 A CB 1.217 20.310 19.000 0.155 0.000 1.221 42 A HN 0.713 nan 8.150 nan 0.000 0.443 43 S N 0.561 116.312 115.700 0.085 0.000 2.569 43 S HA 0.778 5.248 4.470 -0.000 0.000 0.280 43 S C -1.345 173.299 174.600 0.074 0.000 1.111 43 S CA -0.532 57.712 58.200 0.074 0.000 0.887 43 S CB 1.700 64.942 63.200 0.070 0.000 1.095 43 S HN 1.110 nan 8.310 nan 0.000 0.476 44 L N 2.842 124.110 121.223 0.075 0.000 2.438 44 L HA 0.744 5.084 4.340 -0.000 0.000 0.270 44 L C -0.691 176.247 176.870 0.114 0.000 0.972 44 L CA -0.250 54.646 54.840 0.094 0.000 0.831 44 L CB 1.355 43.457 42.059 0.073 0.000 1.273 44 L HN 0.915 nan 8.230 nan 0.000 0.405 45 R N 2.934 123.518 120.500 0.139 0.000 2.831 45 R HA 0.668 5.008 4.340 -0.000 0.000 0.266 45 R C -1.225 175.144 176.300 0.116 0.000 1.051 45 R CA -0.993 55.175 56.100 0.114 0.000 0.943 45 R CB 1.597 31.935 30.300 0.064 0.000 1.228 45 R HN 0.636 nan 8.270 nan 0.000 0.467 46 Q N 0.440 120.245 119.800 0.009 0.000 2.194 46 Q HA 0.276 4.616 4.340 -0.000 0.000 0.245 46 Q C -0.523 175.403 176.000 -0.124 0.000 0.993 46 Q CA -1.049 54.654 55.803 -0.166 0.000 0.930 46 Q CB 1.172 29.790 28.738 -0.199 0.000 1.238 46 Q HN 0.416 nan 8.270 nan 0.000 0.486 47 N N -0.434 118.156 118.700 -0.183 0.000 2.354 47 N HA 0.028 4.768 4.740 -0.000 0.000 0.246 47 N C 0.882 176.345 175.510 -0.078 0.000 1.285 47 N CA 0.567 53.553 53.050 -0.108 0.000 0.925 47 N CB 0.935 39.352 38.487 -0.118 0.000 1.174 47 N HN 0.750 nan 8.380 nan 0.000 0.478 48 G N 0.708 109.479 108.800 -0.049 0.000 2.459 48 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 48 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 48 G C 1.158 176.032 174.900 -0.043 0.000 1.183 48 G CA 1.243 46.321 45.100 -0.036 0.000 0.776 48 G HN 0.680 nan 8.290 nan 0.000 0.552 49 A N -0.073 122.719 122.820 -0.046 0.000 2.216 49 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 49 A C 1.500 179.045 177.584 -0.065 0.000 1.160 49 A CA 1.575 53.584 52.037 -0.046 0.000 0.725 49 A CB -0.395 18.582 19.000 -0.038 0.000 0.784 49 A HN 0.474 nan 8.150 nan 0.000 0.472 50 K N -1.644 118.697 120.400 -0.099 0.000 3.016 50 K HA -0.171 4.149 4.320 -0.000 0.000 0.262 50 K C 0.675 177.181 176.600 -0.156 0.000 1.043 50 K CA 1.121 57.319 56.287 -0.148 0.000 0.761 50 K CB -2.322 30.117 32.500 -0.101 0.000 1.230 50 K HN 0.781 nan 8.250 nan 0.000 0.485 51 T N -3.060 111.414 114.554 -0.133 0.000 3.092 51 T HA 0.607 4.957 4.350 -0.000 0.000 0.258 51 T C 0.302 174.942 174.700 -0.100 0.000 1.031 51 T CA 0.119 62.164 62.100 -0.091 0.000 0.925 51 T CB 0.754 69.593 68.868 -0.047 0.000 1.036 51 T HN 0.410 nan 8.240 nan 0.000 0.544 52 A N 0.213 122.909 122.820 -0.207 0.000 2.608 52 A HA 0.687 5.007 4.320 -0.000 0.000 0.292 52 A C -2.114 175.273 177.584 -0.328 0.000 1.066 52 A CA -1.162 50.792 52.037 -0.137 0.000 0.676 52 A CB 0.859 19.837 19.000 -0.037 0.000 1.277 52 A HN 0.302 nan 8.150 nan 0.000 0.413 53 Y N 0.467 120.779 120.300 0.019 0.000 2.524 53 Y HA 0.740 5.290 4.550 -0.000 0.000 0.344 53 Y C 0.490 176.406 175.900 0.026 0.000 1.012 53 Y CA -0.851 57.262 58.100 0.021 0.000 1.068 53 Y CB 1.788 40.259 38.460 0.019 0.000 1.249 53 Y HN 0.542 nan 8.280 nan 0.000 0.468 54 R N 1.731 122.338 120.500 0.179 0.000 2.393 54 R HA 0.538 4.878 4.340 -0.000 0.000 0.315 54 R C -1.557 174.819 176.300 0.127 0.000 0.952 54 R CA -0.877 55.300 56.100 0.127 0.000 0.842 54 R CB 1.764 32.115 30.300 0.084 0.000 1.163 54 R HN 0.451 nan 8.270 nan 0.000 0.450 55 V N 3.877 123.858 119.914 0.111 0.000 2.370 55 V HA 0.317 4.437 4.120 -0.000 0.000 0.279 55 V C 0.011 176.165 176.094 0.100 0.000 1.029 55 V CA -0.800 61.555 62.300 0.092 0.000 0.870 55 V CB 1.460 33.324 31.823 0.068 0.000 0.984 55 V HN 0.667 nan 8.190 nan 0.000 0.451 56 N N 4.578 123.336 118.700 0.098 0.000 2.372 56 N HA 0.717 5.457 4.740 -0.000 0.000 0.291 56 N C -1.384 174.198 175.510 0.119 0.000 1.024 56 N CA -0.585 52.534 53.050 0.114 0.000 0.873 56 N CB 1.928 40.474 38.487 0.098 0.000 1.206 56 N HN 0.397 nan 8.380 nan 0.000 0.486 57 L N 2.043 123.364 121.223 0.162 0.000 2.409 57 L HA 0.470 4.809 4.340 -0.000 0.000 0.272 57 L C -0.638 176.381 176.870 0.248 0.000 0.980 57 L CA -0.464 54.472 54.840 0.159 0.000 0.826 57 L CB 1.631 43.733 42.059 0.071 0.000 1.268 57 L HN 0.475 nan 8.230 nan 0.000 0.407 58 K N 3.611 124.126 120.400 0.191 0.000 2.541 58 K HA 0.567 4.887 4.320 -0.000 0.000 0.250 58 K C -1.771 174.928 176.600 0.164 0.000 0.950 58 K CA -0.703 55.698 56.287 0.191 0.000 0.805 58 K CB 1.554 34.137 32.500 0.138 0.000 1.166 58 K HN 0.438 nan 8.250 nan 0.000 0.430 59 L N 4.498 125.832 121.223 0.185 0.000 2.262 59 L HA 0.346 4.686 4.340 -0.000 0.000 0.288 59 L C -0.977 175.978 176.870 0.141 0.000 1.035 59 L CA 0.099 55.025 54.840 0.143 0.000 0.820 59 L CB 1.081 43.217 42.059 0.127 0.000 1.204 59 L HN 0.619 nan 8.230 nan 0.000 0.424 60 D N 4.680 125.144 120.400 0.107 0.000 2.232 60 D HA 0.175 4.815 4.640 -0.000 0.000 0.242 60 D C -0.713 175.633 176.300 0.077 0.000 1.093 60 D CA -0.058 53.997 54.000 0.092 0.000 0.845 60 D CB 1.688 42.532 40.800 0.072 0.000 1.124 60 D HN 0.498 nan 8.370 nan 0.000 0.467 61 Q N 1.888 121.735 119.800 0.079 0.000 2.413 61 Q HA 0.478 4.817 4.340 -0.000 0.000 0.258 61 Q C -1.069 174.944 176.000 0.020 0.000 1.037 61 Q CA -0.766 55.069 55.803 0.053 0.000 0.764 61 Q CB 1.278 30.060 28.738 0.072 0.000 1.217 61 Q HN 0.534 nan 8.270 nan 0.000 0.490 62 A N 3.539 126.349 122.820 -0.017 0.000 2.445 62 A HA 0.094 4.414 4.320 -0.000 0.000 0.242 62 A C -0.442 177.037 177.584 -0.175 0.000 1.075 62 A CA 0.005 51.992 52.037 -0.085 0.000 0.777 62 A CB 0.381 19.343 19.000 -0.063 0.000 1.013 62 A HN 0.847 nan 8.150 nan 0.000 0.493 63 D N 1.164 121.332 120.400 -0.386 0.000 2.412 63 D HA 0.455 5.095 4.640 -0.000 0.000 0.224 63 D C -0.821 175.298 176.300 -0.302 0.000 1.093 63 D CA 0.051 53.767 54.000 -0.473 0.000 0.850 63 D CB 0.833 40.966 40.800 -1.111 0.000 1.046 63 D HN 0.207 nan 8.370 nan 0.000 0.507 64 V N 4.345 124.160 119.914 -0.165 0.000 2.398 64 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 64 V C 0.043 176.095 176.094 -0.070 0.000 1.026 64 V CA -0.851 61.390 62.300 -0.099 0.000 0.868 64 V CB 1.707 33.492 31.823 -0.063 0.000 0.982 64 V HN 0.287 nan 8.190 nan 0.000 0.443 65 V N 3.771 123.654 119.914 -0.051 0.000 2.370 65 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 65 V C -0.135 175.948 176.094 -0.018 0.000 1.023 65 V CA -0.356 61.928 62.300 -0.027 0.000 0.857 65 V CB 1.752 33.567 31.823 -0.014 0.000 0.985 65 V HN 0.892 nan 8.190 nan 0.000 0.443 66 D N 3.512 123.905 120.400 -0.013 0.000 2.499 66 D HA 0.206 4.846 4.640 -0.000 0.000 0.225 66 D C -0.060 176.237 176.300 -0.004 0.000 1.124 66 D CA -0.080 53.915 54.000 -0.009 0.000 0.938 66 D CB 1.048 41.843 40.800 -0.009 0.000 1.014 66 D HN 0.437 nan 8.370 nan 0.000 0.517 67 S N 1.934 117.632 115.700 -0.003 0.000 3.334 67 S HA 0.573 5.043 4.470 -0.000 0.000 0.188 67 S C 0.537 175.137 174.600 -0.001 0.000 1.404 67 S CA -0.142 58.058 58.200 -0.000 0.000 1.040 67 S CB 0.407 63.608 63.200 0.001 0.000 1.352 67 S HN 0.786 nan 8.310 nan 0.000 0.501 76 P HA 0.256 nan 4.420 nan 0.000 0.269 76 P C -1.260 176.032 177.300 -0.013 0.000 1.209 76 P CA -0.055 63.038 63.100 -0.012 0.000 0.776 76 P CB 0.580 32.273 31.700 -0.013 0.000 0.876 77 K N 0.971 121.360 120.400 -0.019 0.000 2.535 77 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 77 K C -1.253 175.326 176.600 -0.035 0.000 0.942 77 K CA -0.943 55.333 56.287 -0.019 0.000 0.798 77 K CB 2.170 34.664 32.500 -0.011 0.000 1.267 77 K HN 0.049 nan 8.250 nan 0.000 0.434 78 V N 4.141 124.033 119.914 -0.036 0.000 2.479 78 V HA 0.090 4.210 4.120 -0.000 0.000 0.281 78 V C 1.154 177.217 176.094 -0.051 0.000 1.031 78 V CA 0.195 62.458 62.300 -0.062 0.000 1.038 78 V CB 0.790 32.587 31.823 -0.043 0.000 0.981 78 V HN 0.718 nan 8.190 nan 0.000 0.478 79 R N 3.437 123.876 120.500 -0.101 0.000 2.090 79 R HA 0.198 4.538 4.340 -0.000 0.000 0.219 79 R C -0.155 176.207 176.300 0.104 0.000 1.100 79 R CA 0.840 56.933 56.100 -0.012 0.000 0.991 79 R CB 0.244 30.541 30.300 -0.005 0.000 0.893 79 R HN 0.841 nan 8.270 nan 0.000 0.443 80 Y N -2.796 117.511 120.300 0.011 0.000 2.713 80 Y HA 0.462 5.011 4.550 -0.000 0.000 0.335 80 Y C -1.242 174.667 175.900 0.016 0.000 1.222 80 Y CA -1.657 56.450 58.100 0.011 0.000 1.061 80 Y CB 0.985 39.450 38.460 0.009 0.000 1.314 80 Y HN -0.111 nan 8.280 nan 0.000 0.453 81 T N -0.519 114.167 114.554 0.220 0.000 2.881 81 T HA 0.636 4.986 4.350 -0.000 0.000 0.290 81 T C -1.206 173.612 174.700 0.198 0.000 1.000 81 T CA -0.753 61.428 62.100 0.135 0.000 0.978 81 T CB 1.877 70.787 68.868 0.070 0.000 0.997 81 T HN 0.787 nan 8.240 nan 0.000 0.443 82 Q N 1.554 121.467 119.800 0.189 0.000 2.257 82 Q HA 0.791 5.131 4.340 -0.000 0.000 0.262 82 Q C -1.006 175.069 176.000 0.124 0.000 0.997 82 Q CA -1.164 54.731 55.803 0.153 0.000 0.873 82 Q CB 2.584 31.431 28.738 0.182 0.000 1.312 82 Q HN 0.661 nan 8.270 nan 0.000 0.450 83 V N 0.799 120.775 119.914 0.104 0.000 2.971 83 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 83 V C -1.539 174.647 176.094 0.154 0.000 1.130 83 V CA -0.978 61.396 62.300 0.123 0.000 0.964 83 V CB 2.522 34.396 31.823 0.084 0.000 1.029 83 V HN 0.740 nan 8.190 nan 0.000 0.427 84 W N 3.932 125.230 121.300 -0.002 0.000 2.756 84 W HA 0.721 5.381 4.660 0.001 0.000 0.333 84 W C -0.351 176.114 176.519 -0.091 0.000 1.025 84 W CA -0.618 56.687 57.345 -0.066 0.000 1.246 84 W CB 1.930 31.365 29.460 -0.041 0.000 1.358 84 W HN 0.750 nan 8.180 nan 0.000 0.444 85 S N 4.477 120.292 115.700 0.192 0.000 2.566 85 S HA 0.715 5.185 4.470 -0.000 0.000 0.298 85 S C -1.169 173.416 174.600 -0.024 0.000 1.083 85 S CA -0.535 57.747 58.200 0.137 0.000 0.978 85 S CB 2.714 65.977 63.200 0.105 0.000 1.073 85 S HN 0.488 nan 8.310 nan 0.000 0.491 86 H N 0.660 119.844 119.070 0.189 0.000 2.717 86 H HA 0.545 5.102 4.556 0.000 0.000 0.366 86 H C -1.590 173.803 175.328 0.109 0.000 1.132 86 H CA -0.524 55.621 56.048 0.161 0.000 1.180 86 H CB 2.140 31.979 29.762 0.128 0.000 1.678 86 H HN 0.715 nan 8.280 nan 0.000 0.537 87 D N 2.614 123.134 120.400 0.200 0.000 2.542 87 D HA 0.267 4.907 4.640 -0.000 0.000 0.252 87 D C -1.132 175.244 176.300 0.127 0.000 1.222 87 D CA -0.476 53.607 54.000 0.139 0.000 0.895 87 D CB 1.516 42.373 40.800 0.095 0.000 1.207 87 D HN 0.170 nan 8.370 nan 0.000 0.558 88 V N 3.087 123.073 119.914 0.120 0.000 2.417 88 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 88 V C 0.390 176.544 176.094 0.098 0.000 1.024 88 V CA -0.643 61.721 62.300 0.107 0.000 0.861 88 V CB 1.791 33.676 31.823 0.104 0.000 0.985 88 V HN 0.536 nan 8.190 nan 0.000 0.436 89 T N 6.551 121.158 114.554 0.089 0.000 2.770 89 T HA 0.539 4.889 4.350 -0.000 0.000 0.297 89 T C -0.347 174.408 174.700 0.092 0.000 0.997 89 T CA -0.184 61.967 62.100 0.086 0.000 0.949 89 T CB 0.327 69.234 68.868 0.065 0.000 0.941 89 T HN 0.293 nan 8.240 nan 0.000 0.457 90 I N 4.330 124.974 120.570 0.124 0.000 2.355 90 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 90 I C 0.279 176.494 176.117 0.164 0.000 0.999 90 I CA -0.909 60.470 61.300 0.132 0.000 1.163 90 I CB 1.540 39.618 38.000 0.130 0.000 1.316 90 I HN 0.298 nan 8.210 nan 0.000 0.454 91 V N 6.383 126.365 119.914 0.113 0.000 2.614 91 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 91 V C 1.476 177.652 176.094 0.136 0.000 1.049 91 V CA 0.053 62.411 62.300 0.097 0.000 1.038 91 V CB 1.200 33.058 31.823 0.059 0.000 0.980 91 V HN 0.954 nan 8.190 nan 0.000 0.481 92 A N 4.755 127.658 122.820 0.139 0.000 1.877 92 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 92 A C 1.771 179.432 177.584 0.129 0.000 1.186 92 A CA 1.798 53.961 52.037 0.210 0.000 0.620 92 A CB -0.543 18.534 19.000 0.129 0.000 0.822 92 A HN 0.962 nan 8.150 nan 0.000 0.443 93 N N 0.793 119.538 118.700 0.076 0.000 2.449 93 N HA -0.014 4.726 4.740 -0.000 0.000 0.191 93 N C 0.442 175.978 175.510 0.044 0.000 1.161 93 N CA 0.770 53.852 53.050 0.052 0.000 0.863 93 N CB -0.788 37.720 38.487 0.035 0.000 0.980 93 N HN 0.432 nan 8.380 nan 0.000 0.458 94 S N -0.177 115.554 115.700 0.051 0.000 2.603 94 S HA 0.253 4.723 4.470 -0.000 0.000 0.268 94 S C 0.464 175.082 174.600 0.030 0.000 1.317 94 S CA -0.512 57.712 58.200 0.040 0.000 1.012 94 S CB 0.428 63.656 63.200 0.047 0.000 0.926 94 S HN 0.401 nan 8.310 nan 0.000 0.539 95 T N -1.016 113.553 114.554 0.024 0.000 2.918 95 T HA 0.226 4.576 4.350 -0.000 0.000 0.302 95 T C 0.919 175.628 174.700 0.015 0.000 1.045 95 T CA -0.352 61.759 62.100 0.017 0.000 1.114 95 T CB 0.730 69.608 68.868 0.016 0.000 0.965 95 T HN 0.837 nan 8.240 nan 0.000 0.540 96 E N 1.590 121.794 120.200 0.006 0.000 2.118 96 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 96 E C 2.301 178.906 176.600 0.007 0.000 0.992 96 E CA 1.267 57.666 56.400 -0.001 0.000 0.804 96 E CB -0.497 29.197 29.700 -0.011 0.000 0.741 96 E HN 0.874 nan 8.360 nan 0.000 0.458 97 A N 0.953 123.779 122.820 0.011 0.000 1.883 97 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 97 A C 2.359 179.959 177.584 0.026 0.000 1.186 97 A CA 2.490 54.538 52.037 0.018 0.000 0.624 97 A CB -0.921 18.088 19.000 0.015 0.000 0.822 97 A HN 0.482 nan 8.150 nan 0.000 0.444 98 S N -0.202 115.514 115.700 0.026 0.000 2.383 98 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 98 S C 2.013 176.639 174.600 0.042 0.000 1.026 98 S CA 1.231 59.451 58.200 0.032 0.000 0.981 98 S CB -0.435 62.783 63.200 0.030 0.000 0.818 98 S HN 0.628 nan 8.310 nan 0.000 0.472 99 R N 1.270 121.794 120.500 0.040 0.000 2.062 99 R HA 0.081 4.421 4.340 -0.000 0.000 0.229 99 R C 2.477 178.822 176.300 0.076 0.000 1.128 99 R CA 1.438 57.567 56.100 0.049 0.000 0.960 99 R CB -0.348 29.967 30.300 0.024 0.000 0.855 99 R HN 0.376 nan 8.270 nan 0.000 0.432 100 K N 0.903 121.339 120.400 0.061 0.000 2.147 100 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 100 K C 2.092 178.771 176.600 0.131 0.000 1.049 100 K CA 1.728 58.073 56.287 0.096 0.000 0.936 100 K CB -0.423 32.105 32.500 0.045 0.000 0.722 100 K HN -0.002 nan 8.250 nan 0.000 0.446 101 S N -0.293 115.455 115.700 0.080 0.000 2.356 101 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 101 S C 1.783 176.416 174.600 0.056 0.000 1.032 101 S CA 1.229 59.464 58.200 0.060 0.000 1.005 101 S CB -0.450 62.774 63.200 0.040 0.000 0.867 101 S HN 0.386 nan 8.310 nan 0.000 0.449 102 L N 0.738 122.001 121.223 0.067 0.000 2.017 102 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 102 L C 2.072 178.976 176.870 0.058 0.000 1.073 102 L CA 2.181 57.056 54.840 0.059 0.000 0.745 102 L CB -1.105 40.996 42.059 0.070 0.000 0.894 102 L HN 0.534 nan 8.230 nan 0.000 0.432 103 Y N 0.658 120.960 120.300 0.002 0.000 2.053 103 Y HA -0.338 4.211 4.550 -0.000 0.000 0.277 103 Y C 2.310 178.205 175.900 -0.009 0.000 1.159 103 Y CA 2.340 60.434 58.100 -0.009 0.000 1.125 103 Y CB -0.567 37.880 38.460 -0.022 0.000 0.969 103 Y HN 0.335 nan 8.280 nan 0.000 0.492 104 D N 0.167 120.519 120.400 -0.079 0.000 2.117 104 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 104 D C 2.389 178.600 176.300 -0.148 0.000 0.987 104 D CA 1.704 55.620 54.000 -0.139 0.000 0.829 104 D CB -0.525 40.284 40.800 0.015 0.000 0.961 104 D HN 0.430 nan 8.370 nan 0.000 0.460 105 L N 0.571 121.747 121.223 -0.080 0.000 2.042 105 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 105 L C 2.485 179.309 176.870 -0.077 0.000 1.076 105 L CA 1.275 56.082 54.840 -0.055 0.000 0.749 105 L CB -0.694 41.354 42.059 -0.017 0.000 0.893 105 L HN 0.039 nan 8.230 nan 0.000 0.432 106 T N -0.948 113.539 114.554 -0.111 0.000 2.812 106 T HA -0.181 4.169 4.350 -0.000 0.000 0.264 106 T C 1.916 176.516 174.700 -0.167 0.000 1.042 106 T CA 0.948 62.988 62.100 -0.100 0.000 1.140 106 T CB -0.066 68.760 68.868 -0.071 0.000 0.870 106 T HN 0.211 nan 8.240 nan 0.000 0.445 107 K N 0.935 121.130 120.400 -0.342 0.000 2.034 107 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 107 K C 2.698 179.197 176.600 -0.168 0.000 1.051 107 K CA 1.768 57.852 56.287 -0.338 0.000 0.931 107 K CB -0.424 31.780 32.500 -0.494 0.000 0.715 107 K HN 0.243 nan 8.250 nan 0.000 0.446 108 S N 0.663 116.284 115.700 -0.132 0.000 2.368 108 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 108 S C 1.949 176.526 174.600 -0.037 0.000 1.030 108 S CA 1.254 59.413 58.200 -0.069 0.000 0.999 108 S CB -0.332 62.836 63.200 -0.053 0.000 0.844 108 S HN 0.348 nan 8.310 nan 0.000 0.459 109 L N 1.851 123.057 121.223 -0.029 0.000 1.989 109 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 109 L C 2.306 179.199 176.870 0.038 0.000 1.071 109 L CA 1.918 56.765 54.840 0.012 0.000 0.749 109 L CB -1.007 41.068 42.059 0.028 0.000 0.890 109 L HN 0.249 nan 8.230 nan 0.000 0.431 110 V N 0.070 120.003 119.914 0.031 0.000 2.515 110 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 110 V C 2.712 178.818 176.094 0.019 0.000 1.058 110 V CA 1.443 63.775 62.300 0.052 0.000 1.064 110 V CB -1.379 30.429 31.823 -0.025 0.000 0.675 110 V HN 0.610 nan 8.190 nan 0.000 0.461 111 A N 0.240 123.051 122.820 -0.016 0.000 2.119 111 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 111 A C 1.571 179.158 177.584 0.006 0.000 1.153 111 A CA 1.063 53.091 52.037 -0.015 0.000 0.692 111 A CB -0.783 18.198 19.000 -0.033 0.000 0.799 111 A HN 0.620 nan 8.150 nan 0.000 0.458 112 T N -0.889 113.675 114.554 0.016 0.000 2.940 112 T HA 0.223 4.573 4.350 -0.000 0.000 0.309 112 T C 1.141 175.859 174.700 0.031 0.000 1.056 112 T CA 0.270 62.382 62.100 0.020 0.000 1.137 112 T CB 0.973 69.854 68.868 0.022 0.000 0.976 112 T HN 0.497 nan 8.240 nan 0.000 0.547 113 S N 2.117 117.831 115.700 0.023 0.000 2.447 113 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 113 S C 1.883 176.500 174.600 0.028 0.000 1.006 113 S CA 0.523 58.738 58.200 0.026 0.000 0.957 113 S CB -0.546 62.665 63.200 0.017 0.000 0.773 113 S HN 0.814 nan 8.310 nan 0.000 0.507 114 Q N 0.730 120.545 119.800 0.025 0.000 2.061 114 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 114 Q C 2.313 178.332 176.000 0.033 0.000 0.984 114 Q CA 1.773 57.589 55.803 0.023 0.000 0.846 114 Q CB -0.502 28.247 28.738 0.018 0.000 0.902 114 Q HN 0.508 nan 8.270 nan 0.000 0.421 115 V N 0.926 120.871 119.914 0.053 0.000 2.358 115 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 115 V C 2.141 178.298 176.094 0.105 0.000 1.047 115 V CA 1.912 64.263 62.300 0.085 0.000 1.035 115 V CB -0.532 31.371 31.823 0.133 0.000 0.658 115 V HN 0.404 nan 8.190 nan 0.000 0.452 116 E N -0.117 120.142 120.200 0.098 0.000 2.085 116 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 116 E C 1.979 178.614 176.600 0.058 0.000 0.994 116 E CA 1.603 58.059 56.400 0.092 0.000 0.801 116 E CB -0.113 29.628 29.700 0.068 0.000 0.743 116 E HN 0.555 nan 8.360 nan 0.000 0.453 117 D N 0.144 120.566 120.400 0.037 0.000 2.144 117 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 117 D C 2.021 178.325 176.300 0.007 0.000 0.984 117 D CA 0.540 54.552 54.000 0.019 0.000 0.834 117 D CB -0.043 40.765 40.800 0.013 0.000 0.955 117 D HN 0.169 nan 8.370 nan 0.000 0.465 118 L N 0.526 121.751 121.223 0.003 0.000 1.976 118 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 118 L C 2.410 179.255 176.870 -0.042 0.000 1.071 118 L CA 1.435 56.261 54.840 -0.024 0.000 0.746 118 L CB -0.700 41.340 42.059 -0.032 0.000 0.890 118 L HN -0.121 nan 8.230 nan 0.000 0.432 119 V N -1.441 118.453 119.914 -0.033 0.000 2.453 119 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 119 V C 2.309 178.398 176.094 -0.007 0.000 1.048 119 V CA 1.468 63.736 62.300 -0.054 0.000 1.049 119 V CB -0.217 31.602 31.823 -0.008 0.000 0.672 119 V HN 0.334 nan 8.190 nan 0.000 0.457 120 V N 0.174 120.102 119.914 0.023 0.000 2.599 120 V HA 0.038 4.157 4.120 -0.000 0.000 0.245 120 V C 1.531 177.628 176.094 0.005 0.000 1.046 120 V CA 1.418 63.734 62.300 0.026 0.000 1.065 120 V CB -0.410 31.439 31.823 0.043 0.000 0.703 120 V HN 0.575 nan 8.190 nan 0.000 0.464 121 N N -0.442 118.257 118.700 -0.001 0.000 2.159 121 N HA 0.299 5.039 4.740 -0.000 0.000 0.217 121 N C 0.680 176.180 175.510 -0.018 0.000 1.223 121 N CA 0.025 53.070 53.050 -0.008 0.000 0.896 121 N CB 1.430 39.916 38.487 -0.001 0.000 1.064 121 N HN 0.277 nan 8.380 nan 0.000 0.518 122 L N 0.001 121.208 121.223 -0.026 0.000 4.232 122 L HA -0.182 4.158 4.340 -0.000 0.000 0.415 122 L C -0.576 176.278 176.870 -0.027 0.000 1.168 122 L CA 0.174 54.993 54.840 -0.035 0.000 0.966 122 L CB -2.183 39.853 42.059 -0.038 0.000 2.052 122 L HN -0.112 nan 8.230 nan 0.000 0.887 123 V N 0.854 120.757 119.914 -0.019 0.000 2.455 123 V HA 0.229 4.349 4.120 -0.000 0.000 0.273 123 V C -1.402 174.683 176.094 -0.016 0.000 1.045 123 V CA -0.998 61.294 62.300 -0.014 0.000 0.976 123 V CB 0.751 32.570 31.823 -0.007 0.000 0.993 123 V HN -0.037 nan 8.190 nan 0.000 0.475 124 P HA 0.111 nan 4.420 nan 0.000 0.268 124 P C -0.064 177.230 177.300 -0.011 0.000 1.208 124 P CA -0.118 62.972 63.100 -0.017 0.000 0.777 124 P CB 0.457 32.148 31.700 -0.015 0.000 0.875 125 L N 1.266 122.483 121.223 -0.010 0.000 2.473 125 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 125 L C 1.059 177.927 176.870 -0.003 0.000 1.215 125 L CA 0.326 55.163 54.840 -0.004 0.000 0.823 125 L CB -0.532 41.526 42.059 -0.003 0.000 1.099 125 L HN 0.680 nan 8.230 nan 0.000 0.483 126 G N 1.498 110.298 108.800 0.000 0.000 3.363 126 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.685 126 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.685 126 G C -1.139 173.761 174.900 0.000 0.000 1.199 126 G CA -0.956 44.144 45.100 0.000 0.000 0.946 126 G HN 0.440 nan 8.290 nan 0.000 0.558 127 R N 0.000 120.501 120.500 0.001 0.000 2.786 127 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 R CA 0.000 56.101 56.100 0.001 0.000 0.921 127 R CB 0.000 30.301 30.300 0.002 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535