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 3fes_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFNRFTQRAK KAIDLAFESA KSLGHNIVGS EHILLGLLRE EEGIAAKVLS DATA SEQUENCE KVGFTEAYLE GKIVDXEGKG EEISEDIVLS PRSKQILELS GXFANKLKTN DATA SEQUENCE YIGTEHILLA IIQEGEGIAN KILNYAGVND RTLAQLTID 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.345 175.510 -0.274 0.000 1.280 1 N CA 0.000 52.861 53.050 -0.315 0.000 0.885 1 N CB 0.000 38.390 38.487 -0.162 0.000 1.341 2 F N -0.237 119.676 119.950 -0.063 0.000 2.850 2 F HA 0.465 4.992 4.527 0.000 0.000 0.306 2 F C 0.136 175.881 175.800 -0.092 0.000 1.162 2 F CA -0.810 57.153 58.000 -0.062 0.000 1.327 2 F CB -0.849 38.118 39.000 -0.056 0.000 0.953 2 F HN 0.320 nan 8.300 nan 0.000 0.507 3 N N 3.017 121.734 118.700 0.029 0.000 2.412 3 N HA 0.141 4.881 4.740 0.000 0.000 0.254 3 N C 0.221 175.671 175.510 -0.100 0.000 1.232 3 N CA 0.389 53.387 53.050 -0.086 0.000 0.880 3 N CB 0.392 38.792 38.487 -0.144 0.000 1.076 3 N HN 0.415 nan 8.380 nan 0.000 0.458 4 R N 0.219 120.616 120.500 -0.171 0.000 2.594 4 R HA 0.409 4.749 4.340 0.000 0.000 0.265 4 R C -1.509 174.712 176.300 -0.133 0.000 1.070 4 R CA -0.744 55.298 56.100 -0.096 0.000 0.909 4 R CB 0.519 30.860 30.300 0.068 0.000 1.243 4 R HN 0.118 nan 8.270 nan 0.000 0.455 5 F N 1.391 121.413 119.950 0.120 0.000 2.375 5 F HA 0.293 4.820 4.527 0.000 0.000 0.333 5 F C 1.397 177.273 175.800 0.125 0.000 1.104 5 F CA -0.048 58.027 58.000 0.124 0.000 1.149 5 F CB 1.600 40.657 39.000 0.096 0.000 1.190 5 F HN 0.645 nan 8.300 nan 0.000 0.533 6 T N -0.506 114.248 114.554 0.333 0.000 2.855 6 T HA 0.010 4.360 4.350 0.000 0.000 0.314 6 T C 1.045 175.831 174.700 0.143 0.000 1.077 6 T CA -0.774 61.434 62.100 0.180 0.000 1.095 6 T CB 0.751 69.703 68.868 0.141 0.000 0.987 6 T HN 0.505 nan 8.240 nan 0.000 0.546 7 Q N 1.086 120.924 119.800 0.064 0.000 2.112 7 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 7 Q C 2.480 178.504 176.000 0.039 0.000 0.987 7 Q CA 1.827 57.654 55.803 0.041 0.000 0.858 7 Q CB -0.391 28.351 28.738 0.008 0.000 0.905 7 Q HN 0.740 nan 8.270 nan 0.000 0.420 8 R N -0.111 120.414 120.500 0.042 0.000 2.092 8 R HA 0.004 4.344 4.340 0.000 0.000 0.231 8 R C 2.252 178.577 176.300 0.040 0.000 1.119 8 R CA 1.025 57.146 56.100 0.035 0.000 0.970 8 R CB -0.344 29.976 30.300 0.033 0.000 0.864 8 R HN 0.227 nan 8.270 nan 0.000 0.440 9 A N 1.694 124.561 122.820 0.079 0.000 1.902 9 A HA -0.186 4.134 4.320 0.000 0.000 0.217 9 A C 1.900 179.446 177.584 -0.064 0.000 1.181 9 A CA 1.356 53.428 52.037 0.058 0.000 0.623 9 A CB -0.232 18.902 19.000 0.224 0.000 0.818 9 A HN 0.197 nan 8.150 nan 0.000 0.443 10 K N -0.471 119.916 120.400 -0.023 0.000 2.057 10 K HA -0.179 4.141 4.320 0.000 0.000 0.207 10 K C 2.172 178.739 176.600 -0.054 0.000 1.049 10 K CA 1.620 57.861 56.287 -0.076 0.000 0.931 10 K CB -0.125 32.378 32.500 0.005 0.000 0.714 10 K HN 0.341 nan 8.250 nan 0.000 0.440 11 K N 1.412 121.801 120.400 -0.018 0.000 2.063 11 K HA -0.123 4.197 4.320 0.000 0.000 0.208 11 K C 1.893 178.490 176.600 -0.004 0.000 1.048 11 K CA 1.595 57.877 56.287 -0.008 0.000 0.928 11 K CB -0.413 32.089 32.500 0.002 0.000 0.713 11 K HN 0.137 nan 8.250 nan 0.000 0.442 12 A N 0.605 123.419 122.820 -0.009 0.000 1.908 12 A HA -0.125 4.195 4.320 0.000 0.000 0.218 12 A C 2.261 179.846 177.584 0.001 0.000 1.181 12 A CA 1.839 53.874 52.037 -0.004 0.000 0.627 12 A CB -0.700 18.296 19.000 -0.006 0.000 0.818 12 A HN 0.367 nan 8.150 nan 0.000 0.445 13 I N -0.118 120.432 120.570 -0.033 0.000 2.226 13 I HA -0.233 3.937 4.170 0.000 0.000 0.245 13 I C 1.822 178.034 176.117 0.158 0.000 1.100 13 I CA 1.416 62.730 61.300 0.023 0.000 1.374 13 I CB -0.490 37.453 38.000 -0.096 0.000 1.057 13 I HN 0.229 nan 8.210 nan 0.000 0.413 14 D N 0.935 121.374 120.400 0.065 0.000 2.149 14 D HA -0.161 4.479 4.640 0.000 0.000 0.198 14 D C 2.285 178.657 176.300 0.121 0.000 0.990 14 D CA 1.335 55.380 54.000 0.074 0.000 0.839 14 D CB -0.279 40.521 40.800 -0.001 0.000 0.948 14 D HN 0.309 nan 8.370 nan 0.000 0.460 15 L N 0.420 121.689 121.223 0.076 0.000 2.217 15 L HA -0.066 4.274 4.340 0.000 0.000 0.211 15 L C 2.459 179.373 176.870 0.072 0.000 1.107 15 L CA 0.742 55.618 54.840 0.061 0.000 0.783 15 L CB -0.264 41.816 42.059 0.035 0.000 0.919 15 L HN -0.036 nan 8.230 nan 0.000 0.442 16 A N -0.014 122.855 122.820 0.082 0.000 1.877 16 A HA -0.211 4.109 4.320 0.000 0.000 0.216 16 A C 2.029 179.584 177.584 -0.047 0.000 1.186 16 A CA 1.510 53.568 52.037 0.034 0.000 0.620 16 A CB -0.783 18.217 19.000 -0.000 0.000 0.822 16 A HN 0.286 nan 8.150 nan 0.000 0.443 17 F N -0.031 119.892 119.950 -0.046 0.000 2.102 17 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 17 F C 2.395 178.154 175.800 -0.068 0.000 1.105 17 F CA 1.789 59.746 58.000 -0.072 0.000 1.239 17 F CB -0.350 38.615 39.000 -0.058 0.000 0.991 17 F HN 0.425 nan 8.300 nan 0.000 0.474 18 E N -0.033 120.254 120.200 0.145 0.000 2.085 18 E HA -0.199 4.151 4.350 0.000 0.000 0.194 18 E C 2.207 178.817 176.600 0.017 0.000 0.994 18 E CA 1.628 58.066 56.400 0.064 0.000 0.801 18 E CB -0.121 29.609 29.700 0.050 0.000 0.743 18 E HN 0.297 nan 8.360 nan 0.000 0.453 19 S N 0.444 116.156 115.700 0.020 0.000 2.356 19 S HA -0.141 4.329 4.470 0.000 0.000 0.223 19 S C 2.058 176.645 174.600 -0.022 0.000 1.032 19 S CA 0.979 59.193 58.200 0.022 0.000 1.005 19 S CB -0.301 62.952 63.200 0.087 0.000 0.867 19 S HN 0.509 nan 8.310 nan 0.000 0.449 20 A N 1.757 124.498 122.820 -0.131 0.000 1.908 20 A HA -0.198 4.122 4.320 0.000 0.000 0.218 20 A C 2.037 179.518 177.584 -0.171 0.000 1.181 20 A CA 1.960 53.817 52.037 -0.300 0.000 0.627 20 A CB -0.560 18.085 19.000 -0.592 0.000 0.818 20 A HN 0.482 nan 8.150 nan 0.000 0.445 21 K N 0.253 120.596 120.400 -0.094 0.000 2.026 21 K HA -0.164 4.156 4.320 0.000 0.000 0.208 21 K C 2.304 178.859 176.600 -0.075 0.000 1.048 21 K CA 1.870 58.125 56.287 -0.054 0.000 0.929 21 K CB -0.254 32.243 32.500 -0.005 0.000 0.713 21 K HN 0.606 nan 8.250 nan 0.000 0.439 22 S N 0.663 116.320 115.700 -0.072 0.000 2.419 22 S HA -0.115 4.355 4.470 0.000 0.000 0.235 22 S C 1.703 176.227 174.600 -0.125 0.000 1.019 22 S CA 0.964 59.121 58.200 -0.073 0.000 0.982 22 S CB -0.352 62.818 63.200 -0.049 0.000 0.789 22 S HN 0.361 nan 8.310 nan 0.000 0.490 23 L N 1.013 122.101 121.223 -0.225 0.000 2.628 23 L HA 0.364 4.704 4.340 0.000 0.000 0.229 23 L C 1.605 178.227 176.870 -0.413 0.000 1.137 23 L CA 0.156 54.759 54.840 -0.395 0.000 0.909 23 L CB -0.650 40.999 42.059 -0.684 0.000 1.137 23 L HN 0.536 nan 8.230 nan 0.000 0.470 24 G N 0.373 109.045 108.800 -0.213 0.000 2.249 24 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 24 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 24 G C -0.011 174.903 174.900 0.023 0.000 1.036 24 G CA 0.105 45.156 45.100 -0.081 0.000 0.824 24 G HN 0.585 nan 8.290 nan 0.000 0.504 25 H N -0.228 118.821 119.070 -0.037 0.000 2.473 25 H HA 0.344 4.900 4.556 0.000 0.000 0.327 25 H C 1.344 176.618 175.328 -0.091 0.000 1.105 25 H CA -0.465 55.551 56.048 -0.054 0.000 1.280 25 H CB 1.020 30.750 29.762 -0.054 0.000 1.450 25 H HN 0.274 nan 8.280 nan 0.000 0.492 26 N N 3.243 121.977 118.700 0.056 0.000 2.336 26 N HA 0.044 4.784 4.740 0.000 0.000 0.189 26 N C -0.265 175.220 175.510 -0.042 0.000 1.113 26 N CA 0.330 53.382 53.050 0.003 0.000 0.858 26 N CB 0.853 39.347 38.487 0.013 0.000 0.970 26 N HN 0.414 nan 8.380 nan 0.000 0.471 27 I N 0.724 121.245 120.570 -0.082 0.000 2.499 27 I HA 0.248 4.418 4.170 0.000 0.000 0.288 27 I C -0.859 175.116 176.117 -0.236 0.000 1.048 27 I CA -1.116 60.112 61.300 -0.120 0.000 1.062 27 I CB 2.953 40.916 38.000 -0.063 0.000 1.238 27 I HN -0.304 nan 8.210 nan 0.000 0.426 28 V N 5.697 125.408 119.914 -0.339 0.000 2.385 28 V HA 0.501 4.621 4.120 0.000 0.000 0.269 28 V C 0.768 176.807 176.094 -0.093 0.000 1.043 28 V CA -0.084 61.954 62.300 -0.436 0.000 0.906 28 V CB 0.835 32.176 31.823 -0.803 0.000 0.995 28 V HN 0.907 nan 8.190 nan 0.000 0.467 29 G N 2.831 111.766 108.800 0.226 0.000 2.705 29 G HA2 0.432 4.392 3.960 0.000 0.000 0.299 29 G HA3 0.432 4.392 3.960 0.000 0.000 0.299 29 G C 1.083 176.012 174.900 0.049 0.000 1.315 29 G CA 0.239 45.399 45.100 0.099 0.000 1.045 29 G HN 0.744 nan 8.290 nan 0.000 0.517 30 S N -0.406 115.291 115.700 -0.005 0.000 2.402 30 S HA -0.207 4.263 4.470 0.000 0.000 0.233 30 S C 1.858 176.420 174.600 -0.063 0.000 1.030 30 S CA 2.062 60.250 58.200 -0.020 0.000 1.003 30 S CB -0.341 62.849 63.200 -0.017 0.000 0.813 30 S HN 0.757 nan 8.310 nan 0.000 0.477 31 E N 1.931 122.051 120.200 -0.134 0.000 2.150 31 E HA -0.225 4.125 4.350 0.000 0.000 0.193 31 E C 1.597 178.045 176.600 -0.254 0.000 0.985 31 E CA 1.607 57.871 56.400 -0.226 0.000 0.814 31 E CB -0.871 28.644 29.700 -0.308 0.000 0.752 31 E HN 0.802 nan 8.360 nan 0.000 0.466 32 H N 0.898 119.924 119.070 -0.074 0.000 2.395 32 H HA 0.161 4.717 4.556 -0.000 0.000 0.299 32 H C 2.296 177.576 175.328 -0.081 0.000 1.070 32 H CA 1.475 57.476 56.048 -0.078 0.000 1.356 32 H CB -0.045 29.650 29.762 -0.111 0.000 1.401 32 H HN 0.092 nan 8.280 nan 0.000 0.524 33 I N 0.029 120.618 120.570 0.032 0.000 2.226 33 I HA -0.237 3.933 4.170 0.000 0.000 0.245 33 I C 2.161 178.266 176.117 -0.019 0.000 1.100 33 I CA 0.814 62.114 61.300 0.000 0.000 1.374 33 I CB -0.159 37.841 38.000 -0.001 0.000 1.057 33 I HN 0.198 nan 8.210 nan 0.000 0.413 34 L N 0.591 121.784 121.223 -0.050 0.000 2.012 34 L HA -0.226 4.114 4.340 0.000 0.000 0.210 34 L C 2.289 179.108 176.870 -0.084 0.000 1.073 34 L CA 1.762 56.551 54.840 -0.084 0.000 0.748 34 L CB -0.589 41.389 42.059 -0.136 0.000 0.891 34 L HN 0.160 nan 8.230 nan 0.000 0.431 35 L N -0.299 120.878 121.223 -0.075 0.000 2.017 35 L HA -0.011 4.329 4.340 0.000 0.000 0.208 35 L C 2.362 179.224 176.870 -0.013 0.000 1.073 35 L CA 2.112 56.923 54.840 -0.048 0.000 0.745 35 L CB -1.529 40.508 42.059 -0.038 0.000 0.894 35 L HN 0.307 nan 8.230 nan 0.000 0.432 36 G N -0.472 108.330 108.800 0.004 0.000 2.442 36 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 36 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 36 G C 1.637 176.540 174.900 0.005 0.000 1.141 36 G CA 1.136 46.245 45.100 0.014 0.000 0.763 36 G HN 0.446 nan 8.290 nan 0.000 0.554 37 L N -0.522 120.699 121.223 -0.005 0.000 2.046 37 L HA -0.057 4.283 4.340 0.000 0.000 0.208 37 L C 2.695 179.566 176.870 0.002 0.000 1.077 37 L CA 0.621 55.459 54.840 -0.003 0.000 0.747 37 L CB -0.413 41.640 42.059 -0.009 0.000 0.896 37 L HN 0.231 nan 8.230 nan 0.000 0.432 38 L N -0.143 121.077 121.223 -0.004 0.000 2.027 38 L HA -0.156 4.184 4.340 0.000 0.000 0.206 38 L C 2.659 179.540 176.870 0.019 0.000 1.074 38 L CA 1.675 56.522 54.840 0.012 0.000 0.745 38 L CB -0.515 41.551 42.059 0.012 0.000 0.898 38 L HN 0.072 nan 8.230 nan 0.000 0.433 39 R N -0.608 119.901 120.500 0.014 0.000 2.193 39 R HA -0.145 4.195 4.340 0.000 0.000 0.229 39 R C 2.074 178.383 176.300 0.016 0.000 1.110 39 R CA 0.918 57.029 56.100 0.017 0.000 0.988 39 R CB -0.317 29.993 30.300 0.017 0.000 0.871 39 R HN 0.447 nan 8.270 nan 0.000 0.458 40 E N 1.161 121.369 120.200 0.014 0.000 2.204 40 E HA -0.223 4.127 4.350 0.000 0.000 0.194 40 E C 0.304 176.912 176.600 0.014 0.000 0.989 40 E CA 1.145 57.552 56.400 0.013 0.000 0.824 40 E CB 0.262 29.969 29.700 0.012 0.000 0.756 40 E HN 0.299 nan 8.360 nan 0.000 0.477 41 E N -1.250 118.960 120.200 0.016 0.000 4.908 41 E HA -0.307 4.043 4.350 0.000 0.000 0.164 41 E C 1.442 178.050 176.600 0.014 0.000 1.196 41 E CA 1.946 58.356 56.400 0.016 0.000 2.347 41 E CB -1.239 28.469 29.700 0.015 0.000 1.786 41 E HN 0.321 nan 8.360 nan 0.000 0.456 42 E N 0.727 120.934 120.200 0.012 0.000 2.250 42 E HA 0.106 4.456 4.350 0.000 0.000 0.192 42 E C 1.112 177.717 176.600 0.010 0.000 0.986 42 E CA 0.487 56.893 56.400 0.010 0.000 0.849 42 E CB 0.229 29.934 29.700 0.008 0.000 0.797 42 E HN 0.263 nan 8.360 nan 0.000 0.482 43 G N 0.674 109.481 108.800 0.012 0.000 2.606 43 G HA2 0.107 4.067 3.960 0.000 0.000 0.252 43 G HA3 0.107 4.067 3.960 0.000 0.000 0.252 43 G C 0.782 175.685 174.900 0.005 0.000 1.206 43 G CA -0.496 44.611 45.100 0.011 0.000 0.861 43 G HN -0.005 nan 8.290 nan 0.000 0.561 44 I N 1.098 121.665 120.570 -0.004 0.000 2.151 44 I HA -0.312 3.858 4.170 0.000 0.000 0.243 44 I C 3.135 179.245 176.117 -0.012 0.000 1.080 44 I CA 1.780 63.071 61.300 -0.015 0.000 1.339 44 I CB -0.182 37.794 38.000 -0.039 0.000 1.039 44 I HN 0.555 nan 8.210 nan 0.000 0.409 45 A N 0.634 123.446 122.820 -0.012 0.000 1.883 45 A HA -0.252 4.069 4.320 0.000 0.000 0.217 45 A C 2.541 180.132 177.584 0.013 0.000 1.186 45 A CA 2.199 54.233 52.037 -0.005 0.000 0.624 45 A CB -1.008 17.989 19.000 -0.004 0.000 0.822 45 A HN 0.463 nan 8.150 nan 0.000 0.444 46 A N -0.548 122.281 122.820 0.015 0.000 1.902 46 A HA -0.148 4.172 4.320 0.000 0.000 0.217 46 A C 2.076 179.679 177.584 0.032 0.000 1.181 46 A CA 1.853 53.906 52.037 0.026 0.000 0.623 46 A CB -0.342 18.671 19.000 0.021 0.000 0.818 46 A HN 0.376 nan 8.150 nan 0.000 0.443 47 K N -0.183 120.229 120.400 0.020 0.000 2.097 47 K HA -0.028 4.292 4.320 0.000 0.000 0.205 47 K C 1.998 178.611 176.600 0.022 0.000 1.050 47 K CA 1.203 57.501 56.287 0.018 0.000 0.938 47 K CB -1.025 31.480 32.500 0.008 0.000 0.718 47 K HN 0.355 nan 8.250 nan 0.000 0.442 48 V N 1.985 121.912 119.914 0.022 0.000 2.261 48 V HA -0.223 3.897 4.120 0.000 0.000 0.246 48 V C 2.460 178.595 176.094 0.069 0.000 1.047 48 V CA 1.553 63.871 62.300 0.030 0.000 1.015 48 V CB -0.463 31.372 31.823 0.020 0.000 0.642 48 V HN 0.173 nan 8.190 nan 0.000 0.446 49 L N -0.198 121.089 121.223 0.106 0.000 2.093 49 L HA -0.134 4.206 4.340 0.000 0.000 0.208 49 L C 2.689 179.681 176.870 0.204 0.000 1.085 49 L CA 1.706 56.687 54.840 0.234 0.000 0.755 49 L CB -0.608 41.564 42.059 0.189 0.000 0.904 49 L HN 0.392 nan 8.230 nan 0.000 0.435 50 S N 0.124 115.889 115.700 0.109 0.000 2.368 50 S HA -0.219 4.251 4.470 0.000 0.000 0.224 50 S C 2.057 176.666 174.600 0.015 0.000 1.029 50 S CA 1.565 59.803 58.200 0.065 0.000 0.988 50 S CB -0.007 63.220 63.200 0.045 0.000 0.838 50 S HN 0.237 nan 8.310 nan 0.000 0.462 51 K N 1.313 121.720 120.400 0.011 0.000 2.097 51 K HA -0.019 4.301 4.320 0.000 0.000 0.206 51 K C 1.853 178.424 176.600 -0.049 0.000 1.049 51 K CA 1.767 58.045 56.287 -0.015 0.000 0.933 51 K CB -0.668 31.827 32.500 -0.008 0.000 0.717 51 K HN 0.414 nan 8.250 nan 0.000 0.442 52 V N -2.996 116.883 119.914 -0.057 0.000 3.217 52 V HA 0.286 4.406 4.120 0.000 0.000 0.264 52 V C 1.148 177.076 176.094 -0.276 0.000 1.135 52 V CA 1.112 63.329 62.300 -0.139 0.000 1.142 52 V CB -0.395 31.357 31.823 -0.119 0.000 0.754 52 V HN 0.423 nan 8.190 nan 0.000 0.484 53 G N -0.857 107.801 108.800 -0.236 0.000 2.175 53 G HA2 -0.180 3.780 3.960 0.000 0.000 0.182 53 G HA3 -0.180 3.780 3.960 0.000 0.000 0.182 53 G C -0.272 174.421 174.900 -0.345 0.000 1.003 53 G CA -0.141 44.791 45.100 -0.281 0.000 0.666 53 G HN 0.507 nan 8.290 nan 0.000 0.506 54 F N 2.309 122.207 119.950 -0.086 0.000 2.443 54 F HA 0.525 5.052 4.527 -0.000 0.000 0.353 54 F C 1.393 177.193 175.800 -0.001 0.000 1.101 54 F CA 0.715 58.680 58.000 -0.058 0.000 1.226 54 F CB 1.290 40.291 39.000 0.002 0.000 1.140 54 F HN 0.164 nan 8.300 nan 0.000 0.557 55 T N -1.278 113.442 114.554 0.277 0.000 2.942 55 T HA 0.302 4.652 4.350 0.000 0.000 0.289 55 T C 0.766 175.582 174.700 0.192 0.000 1.044 55 T CA -0.878 61.335 62.100 0.189 0.000 1.023 55 T CB 1.715 70.669 68.868 0.144 0.000 1.123 55 T HN 0.652 nan 8.240 nan 0.000 0.512 56 E N 0.550 120.820 120.200 0.116 0.000 2.070 56 E HA -0.203 4.147 4.350 0.000 0.000 0.197 56 E C 2.420 179.068 176.600 0.081 0.000 1.004 56 E CA 1.425 57.873 56.400 0.079 0.000 0.805 56 E CB -0.436 29.294 29.700 0.050 0.000 0.744 56 E HN 0.797 nan 8.360 nan 0.000 0.451 57 A N 0.777 123.652 122.820 0.091 0.000 1.908 57 A HA -0.242 4.078 4.320 0.000 0.000 0.218 57 A C 2.038 179.681 177.584 0.098 0.000 1.181 57 A CA 1.661 53.745 52.037 0.077 0.000 0.627 57 A CB -0.856 18.189 19.000 0.076 0.000 0.818 57 A HN 0.440 nan 8.150 nan 0.000 0.445 58 Y N 0.359 120.697 120.300 0.064 0.000 2.145 58 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 58 Y C 2.016 177.950 175.900 0.058 0.000 1.145 58 Y CA 1.920 60.072 58.100 0.087 0.000 1.148 58 Y CB -0.249 38.311 38.460 0.167 0.000 0.981 58 Y HN 0.218 nan 8.280 nan 0.000 0.507 59 L N -0.007 121.294 121.223 0.129 0.000 2.027 59 L HA -0.207 4.133 4.340 0.000 0.000 0.206 59 L C 2.562 179.356 176.870 -0.127 0.000 1.074 59 L CA 1.940 56.760 54.840 -0.033 0.000 0.745 59 L CB -0.666 41.369 42.059 -0.039 0.000 0.898 59 L HN 0.287 nan 8.230 nan 0.000 0.433 60 E N 0.177 120.334 120.200 -0.073 0.000 2.085 60 E HA -0.200 4.150 4.350 0.000 0.000 0.194 60 E C 2.134 178.670 176.600 -0.107 0.000 0.994 60 E CA 1.149 57.504 56.400 -0.074 0.000 0.801 60 E CB -0.148 29.530 29.700 -0.036 0.000 0.743 60 E HN 0.488 nan 8.360 nan 0.000 0.453 61 G N 1.299 110.017 108.800 -0.136 0.000 2.446 61 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 61 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 61 G C 1.608 176.369 174.900 -0.232 0.000 1.168 61 G CA 0.728 45.726 45.100 -0.170 0.000 0.771 61 G HN 0.091 nan 8.290 nan 0.000 0.551 62 K N 0.227 120.421 120.400 -0.343 0.000 2.103 62 K HA 0.131 4.451 4.320 0.000 0.000 0.204 62 K C 2.458 178.920 176.600 -0.230 0.000 1.052 62 K CA 0.401 56.479 56.287 -0.348 0.000 0.945 62 K CB -0.394 31.849 32.500 -0.429 0.000 0.722 62 K HN 0.414 nan 8.250 nan 0.000 0.443 63 I N 0.608 121.066 120.570 -0.187 0.000 2.179 63 I HA -0.255 3.915 4.170 0.000 0.000 0.242 63 I C 2.209 178.285 176.117 -0.068 0.000 1.088 63 I CA 0.886 62.102 61.300 -0.140 0.000 1.357 63 I CB -0.267 37.651 38.000 -0.137 0.000 1.051 63 I HN -0.172 nan 8.210 nan 0.000 0.409 64 V N 0.111 119.993 119.914 -0.053 0.000 2.343 64 V HA -0.219 3.901 4.120 0.000 0.000 0.247 64 V C 1.026 177.092 176.094 -0.046 0.000 1.051 64 V CA 1.316 63.607 62.300 -0.015 0.000 1.036 64 V CB -0.754 31.053 31.823 -0.026 0.000 0.654 64 V HN 0.364 nan 8.190 nan 0.000 0.451 68 G N 1.965 110.787 108.800 0.037 0.000 2.782 68 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 68 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 68 G C -0.654 174.364 174.900 0.195 0.000 1.372 68 G CA -0.034 45.111 45.100 0.075 0.000 0.862 68 G HN -0.003 nan 8.290 nan 0.000 0.547 69 K N -0.259 120.208 120.400 0.113 0.000 2.468 69 K HA 0.635 4.955 4.320 0.000 0.000 0.252 69 K C 0.394 177.022 176.600 0.046 0.000 0.932 69 K CA -0.067 56.254 56.287 0.056 0.000 0.794 69 K CB 1.822 34.317 32.500 -0.008 0.000 1.241 69 K HN 1.126 nan 8.250 nan 0.000 0.428 70 G N 1.422 110.237 108.800 0.026 0.000 2.667 70 G HA2 0.327 4.287 3.960 0.000 0.000 0.310 70 G HA3 0.327 4.287 3.960 0.000 0.000 0.310 70 G C -0.992 173.903 174.900 -0.008 0.000 1.259 70 G CA -0.608 44.507 45.100 0.025 0.000 1.019 70 G HN 0.584 nan 8.290 nan 0.000 0.496 71 E N 0.875 121.073 120.200 -0.002 0.000 2.376 71 E HA 0.064 4.414 4.350 0.000 0.000 0.266 71 E C -0.315 176.276 176.600 -0.015 0.000 1.009 71 E CA 0.239 56.634 56.400 -0.009 0.000 0.902 71 E CB 1.029 30.727 29.700 -0.003 0.000 0.972 71 E HN 0.373 nan 8.360 nan 0.000 0.439 72 E N 3.115 123.301 120.200 -0.022 0.000 2.406 72 E HA 0.044 4.394 4.350 0.000 0.000 0.258 72 E C -0.152 176.439 176.600 -0.014 0.000 1.043 72 E CA 0.430 56.815 56.400 -0.025 0.000 0.929 72 E CB 0.348 30.031 29.700 -0.027 0.000 0.969 72 E HN 0.336 nan 8.360 nan 0.000 0.462 73 I N 1.622 122.186 120.570 -0.010 0.000 2.693 73 I HA 0.121 4.291 4.170 0.000 0.000 0.303 73 I C 0.219 176.336 176.117 -0.000 0.000 1.025 73 I CA -0.853 60.446 61.300 -0.002 0.000 1.086 73 I CB 1.967 39.969 38.000 0.003 0.000 1.268 73 I HN 0.346 nan 8.210 nan 0.000 0.440 74 S N 4.321 120.022 115.700 0.002 0.000 2.422 74 S HA 0.640 5.110 4.470 0.000 0.000 0.298 74 S C -0.620 173.984 174.600 0.008 0.000 1.118 74 S CA -0.522 57.681 58.200 0.005 0.000 1.083 74 S CB 0.680 63.881 63.200 0.002 0.000 0.971 74 S HN 0.741 nan 8.310 nan 0.000 0.478 75 E N 1.259 121.466 120.200 0.013 0.000 2.409 75 E HA 0.224 4.574 4.350 0.000 0.000 0.280 75 E C -1.967 174.649 176.600 0.026 0.000 1.079 75 E CA -0.880 55.530 56.400 0.016 0.000 0.840 75 E CB 0.588 30.297 29.700 0.015 0.000 1.309 75 E HN 0.373 nan 8.360 nan 0.000 0.447 76 D N 1.451 121.868 120.400 0.028 0.000 2.434 76 D HA 0.194 4.834 4.640 0.000 0.000 0.252 76 D C -0.524 175.812 176.300 0.060 0.000 1.185 76 D CA 0.358 54.382 54.000 0.041 0.000 0.886 76 D CB 0.232 41.053 40.800 0.034 0.000 1.148 76 D HN 0.367 nan 8.370 nan 0.000 0.483 77 I N 3.890 124.524 120.570 0.107 0.000 2.412 77 I HA 0.340 4.510 4.170 0.000 0.000 0.296 77 I C 0.076 176.331 176.117 0.231 0.000 0.987 77 I CA -1.021 60.358 61.300 0.131 0.000 1.180 77 I CB 1.656 39.756 38.000 0.168 0.000 1.340 77 I HN 0.165 nan 8.210 nan 0.000 0.455 78 V N 4.048 124.029 119.914 0.111 0.000 3.130 78 V HA 0.576 4.696 4.120 0.000 0.000 0.310 78 V C -0.522 175.579 176.094 0.012 0.000 1.158 78 V CA -1.087 61.299 62.300 0.143 0.000 1.029 78 V CB 1.942 33.818 31.823 0.087 0.000 1.057 78 V HN 0.522 nan 8.190 nan 0.000 0.436 79 L N 3.059 124.324 121.223 0.070 0.000 2.397 79 L HA 0.475 4.815 4.340 0.000 0.000 0.271 79 L C 1.113 177.982 176.870 -0.001 0.000 1.148 79 L CA 0.156 54.993 54.840 -0.005 0.000 0.825 79 L CB 1.445 43.551 42.059 0.078 0.000 1.117 79 L HN 1.067 nan 8.230 nan 0.000 0.456 80 S N 2.272 117.959 115.700 -0.022 0.000 2.600 80 S HA 0.254 4.724 4.470 0.000 0.000 0.265 80 S C -1.907 172.701 174.600 0.014 0.000 1.325 80 S CA -1.105 57.092 58.200 -0.005 0.000 1.002 80 S CB 1.004 64.198 63.200 -0.010 0.000 0.921 80 S HN 0.409 nan 8.310 nan 0.000 0.554 81 P HA -0.052 nan 4.420 nan 0.000 0.216 81 P C 1.623 178.939 177.300 0.026 0.000 1.150 81 P CA 1.089 64.202 63.100 0.022 0.000 0.837 81 P CB 0.044 31.753 31.700 0.016 0.000 0.786 82 R N -0.573 119.939 120.500 0.020 0.000 2.083 82 R HA -0.075 4.265 4.340 0.000 0.000 0.237 82 R C 2.388 178.709 176.300 0.035 0.000 1.137 82 R CA 1.748 57.862 56.100 0.025 0.000 0.951 82 R CB -1.012 29.297 30.300 0.016 0.000 0.851 82 R HN 0.194 nan 8.270 nan 0.000 0.434 83 S N 0.843 116.560 115.700 0.028 0.000 2.359 83 S HA -0.146 4.324 4.470 0.000 0.000 0.224 83 S C 1.743 176.382 174.600 0.064 0.000 1.035 83 S CA 1.370 59.592 58.200 0.036 0.000 1.018 83 S CB -0.066 63.139 63.200 0.008 0.000 0.876 83 S HN 0.317 nan 8.310 nan 0.000 0.448 84 K N 0.799 121.237 120.400 0.063 0.000 2.063 84 K HA -0.081 4.239 4.320 0.000 0.000 0.208 84 K C 2.478 179.128 176.600 0.084 0.000 1.048 84 K CA 1.092 57.428 56.287 0.082 0.000 0.928 84 K CB -0.133 32.408 32.500 0.068 0.000 0.713 84 K HN 0.284 nan 8.250 nan 0.000 0.442 85 Q N 0.579 120.418 119.800 0.065 0.000 2.084 85 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 85 Q C 2.233 178.283 176.000 0.084 0.000 0.978 85 Q CA 1.282 57.122 55.803 0.061 0.000 0.844 85 Q CB -0.219 28.546 28.738 0.045 0.000 0.898 85 Q HN 0.404 nan 8.270 nan 0.000 0.426 86 I N 0.663 121.290 120.570 0.094 0.000 2.208 86 I HA -0.303 3.867 4.170 0.000 0.000 0.245 86 I C 2.279 178.498 176.117 0.171 0.000 1.097 86 I CA 1.051 62.426 61.300 0.125 0.000 1.363 86 I CB -0.249 37.813 38.000 0.103 0.000 1.051 86 I HN 0.139 nan 8.210 nan 0.000 0.413 87 L N -0.012 121.319 121.223 0.180 0.000 2.093 87 L HA -0.200 4.140 4.340 0.000 0.000 0.208 87 L C 2.550 179.563 176.870 0.239 0.000 1.085 87 L CA 1.289 56.297 54.840 0.279 0.000 0.755 87 L CB -0.610 41.635 42.059 0.310 0.000 0.904 87 L HN 0.320 nan 8.230 nan 0.000 0.435 88 E N 0.535 120.824 120.200 0.149 0.000 2.077 88 E HA -0.259 4.091 4.350 0.000 0.000 0.193 88 E C 2.244 178.881 176.600 0.061 0.000 0.989 88 E CA 1.007 57.456 56.400 0.082 0.000 0.800 88 E CB 0.055 29.787 29.700 0.053 0.000 0.746 88 E HN 0.237 nan 8.360 nan 0.000 0.452 89 L N 0.930 122.206 121.223 0.087 0.000 2.093 89 L HA -0.161 4.179 4.340 0.000 0.000 0.208 89 L C 2.516 179.504 176.870 0.197 0.000 1.085 89 L CA 2.047 56.931 54.840 0.073 0.000 0.755 89 L CB -0.633 41.496 42.059 0.117 0.000 0.904 89 L HN 0.237 nan 8.230 nan 0.000 0.435 90 S N -1.050 114.814 115.700 0.273 0.000 2.370 90 S HA -0.040 4.430 4.470 0.000 0.000 0.226 90 S C 1.426 176.132 174.600 0.177 0.000 1.033 90 S CA 0.487 58.891 58.200 0.341 0.000 1.011 90 S CB -1.515 61.907 63.200 0.370 0.000 0.852 90 S HN 0.421 nan 8.310 nan 0.000 0.457 94 A N 0.610 123.397 122.820 -0.056 0.000 1.902 94 A HA -0.178 4.142 4.320 0.000 0.000 0.217 94 A C 1.657 179.154 177.584 -0.143 0.000 1.181 94 A CA 2.470 54.294 52.037 -0.355 0.000 0.623 94 A CB -1.065 17.620 19.000 -0.525 0.000 0.818 94 A HN 0.582 nan 8.150 nan 0.000 0.443 95 N N -0.746 117.892 118.700 -0.102 0.000 2.142 95 N HA -0.161 4.579 4.740 0.000 0.000 0.186 95 N C 1.776 177.263 175.510 -0.039 0.000 1.023 95 N CA 1.464 54.468 53.050 -0.076 0.000 0.852 95 N CB -0.150 38.287 38.487 -0.082 0.000 0.998 95 N HN 0.449 nan 8.380 nan 0.000 0.424 96 K N 1.112 121.503 120.400 -0.016 0.000 2.074 96 K HA -0.041 4.279 4.320 0.000 0.000 0.209 96 K C 1.232 177.857 176.600 0.041 0.000 1.048 96 K CA 1.073 57.367 56.287 0.013 0.000 0.926 96 K CB -0.069 32.454 32.500 0.038 0.000 0.713 96 K HN 0.149 nan 8.250 nan 0.000 0.444 97 L N 0.532 121.794 121.223 0.065 0.000 2.612 97 L HA 0.110 4.450 4.340 0.000 0.000 0.230 97 L C 0.218 177.107 176.870 0.033 0.000 1.140 97 L CA -0.003 54.882 54.840 0.075 0.000 0.896 97 L CB -0.162 41.982 42.059 0.141 0.000 1.065 97 L HN 0.161 nan 8.230 nan 0.000 0.447 98 K N 1.401 121.799 120.400 -0.003 0.000 3.311 98 K HA -0.165 4.155 4.320 0.000 0.000 0.270 98 K C -0.416 176.162 176.600 -0.037 0.000 0.927 98 K CA 0.404 56.675 56.287 -0.026 0.000 0.706 98 K CB -1.205 31.287 32.500 -0.013 0.000 1.418 98 K HN 0.269 nan 8.250 nan 0.000 0.459 99 T N -0.062 114.455 114.554 -0.062 0.000 2.895 99 T HA 0.235 4.585 4.350 0.000 0.000 0.283 99 T C 1.008 175.584 174.700 -0.207 0.000 1.014 99 T CA -0.917 61.136 62.100 -0.078 0.000 1.037 99 T CB 1.354 70.216 68.868 -0.010 0.000 1.006 99 T HN 0.140 nan 8.240 nan 0.000 0.468 100 N N 0.371 118.846 118.700 -0.376 0.000 2.416 100 N HA 0.024 4.764 4.740 0.000 0.000 0.177 100 N C -0.721 174.322 175.510 -0.777 0.000 1.036 100 N CA 0.869 53.478 53.050 -0.735 0.000 0.901 100 N CB 0.164 37.893 38.487 -1.264 0.000 0.976 100 N HN 0.571 nan 8.380 nan 0.000 0.444 101 Y N -0.092 120.196 120.300 -0.019 0.000 2.391 101 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 101 Y C -0.049 175.851 175.900 0.000 0.000 0.965 101 Y CA -0.856 57.242 58.100 -0.003 0.000 1.067 101 Y CB 1.307 39.796 38.460 0.048 0.000 1.199 101 Y HN -0.231 nan 8.280 nan 0.000 0.450 102 I N 3.606 124.230 120.570 0.091 0.000 2.363 102 I HA 0.377 4.547 4.170 0.000 0.000 0.292 102 I C 0.882 177.251 176.117 0.420 0.000 1.075 102 I CA 0.194 61.565 61.300 0.119 0.000 1.333 102 I CB 0.293 38.219 38.000 -0.124 0.000 1.415 102 I HN 0.845 nan 8.210 nan 0.000 0.502 103 G N 2.860 112.028 108.800 0.614 0.000 2.552 103 G HA2 0.309 4.269 3.960 0.000 0.000 0.318 103 G HA3 0.309 4.269 3.960 0.000 0.000 0.318 103 G C 1.069 176.123 174.900 0.257 0.000 1.240 103 G CA 0.107 45.425 45.100 0.363 0.000 1.002 103 G HN 0.632 nan 8.290 nan 0.000 0.493 104 T N -1.545 113.089 114.554 0.132 0.000 2.778 104 T HA -0.198 4.152 4.350 0.000 0.000 0.269 104 T C 1.859 176.565 174.700 0.010 0.000 1.050 104 T CA 2.094 64.237 62.100 0.071 0.000 1.137 104 T CB -0.279 68.611 68.868 0.036 0.000 0.860 104 T HN 0.638 nan 8.240 nan 0.000 0.468 105 E N 1.551 121.700 120.200 -0.086 0.000 2.150 105 E HA -0.228 4.122 4.350 0.000 0.000 0.193 105 E C 1.853 178.297 176.600 -0.259 0.000 0.985 105 E CA 1.692 57.970 56.400 -0.204 0.000 0.814 105 E CB -0.873 28.652 29.700 -0.292 0.000 0.752 105 E HN 0.798 nan 8.360 nan 0.000 0.466 106 H N 0.860 119.944 119.070 0.024 0.000 2.395 106 H HA 0.127 4.683 4.556 0.000 0.000 0.299 106 H C 2.301 177.667 175.328 0.064 0.000 1.070 106 H CA 1.483 57.545 56.048 0.023 0.000 1.356 106 H CB -0.058 29.776 29.762 0.121 0.000 1.401 106 H HN 0.097 nan 8.280 nan 0.000 0.524 107 I N 0.000 120.694 120.570 0.206 0.000 2.179 107 I HA -0.223 3.947 4.170 0.000 0.000 0.242 107 I C 2.178 178.342 176.117 0.078 0.000 1.088 107 I CA 0.801 62.205 61.300 0.173 0.000 1.357 107 I CB -0.125 37.966 38.000 0.150 0.000 1.051 107 I HN 0.199 nan 8.210 nan 0.000 0.409 108 L N 0.440 121.674 121.223 0.018 0.000 2.046 108 L HA -0.194 4.146 4.340 0.000 0.000 0.208 108 L C 2.231 179.069 176.870 -0.054 0.000 1.077 108 L CA 1.703 56.533 54.840 -0.017 0.000 0.747 108 L CB -0.588 41.452 42.059 -0.032 0.000 0.896 108 L HN 0.105 nan 8.230 nan 0.000 0.432 109 L N -0.197 120.937 121.223 -0.148 0.000 2.042 109 L HA -0.144 4.196 4.340 0.000 0.000 0.210 109 L C 2.567 179.341 176.870 -0.161 0.000 1.076 109 L CA 2.093 56.735 54.840 -0.330 0.000 0.749 109 L CB -1.233 40.362 42.059 -0.773 0.000 0.893 109 L HN 0.351 nan 8.230 nan 0.000 0.432 110 A N -0.819 122.030 122.820 0.049 0.000 1.930 110 A HA -0.163 4.157 4.320 0.000 0.000 0.217 110 A C 2.289 179.980 177.584 0.178 0.000 1.175 110 A CA 1.746 53.967 52.037 0.306 0.000 0.627 110 A CB -0.709 18.490 19.000 0.332 0.000 0.815 110 A HN 0.440 nan 8.150 nan 0.000 0.443 111 I N -0.371 120.259 120.570 0.099 0.000 2.163 111 I HA -0.288 3.882 4.170 0.000 0.000 0.243 111 I C 2.328 178.483 176.117 0.063 0.000 1.085 111 I CA 1.495 62.834 61.300 0.065 0.000 1.347 111 I CB -0.298 37.719 38.000 0.028 0.000 1.044 111 I HN 0.314 nan 8.210 nan 0.000 0.408 112 I N 0.036 120.637 120.570 0.051 0.000 2.179 112 I HA -0.320 3.850 4.170 0.000 0.000 0.242 112 I C 2.662 178.830 176.117 0.084 0.000 1.088 112 I CA 1.330 62.660 61.300 0.051 0.000 1.357 112 I CB -0.290 37.723 38.000 0.023 0.000 1.051 112 I HN 0.259 nan 8.210 nan 0.000 0.409 113 Q N 1.270 121.152 119.800 0.137 0.000 2.084 113 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 113 Q C 1.916 177.996 176.000 0.134 0.000 0.978 113 Q CA 2.140 58.057 55.803 0.191 0.000 0.844 113 Q CB -0.119 28.855 28.738 0.394 0.000 0.898 113 Q HN 0.539 nan 8.270 nan 0.000 0.426 114 E N -1.025 119.248 120.200 0.123 0.000 2.268 114 E HA -0.018 4.332 4.350 0.000 0.000 0.195 114 E C 1.337 177.973 176.600 0.060 0.000 0.995 114 E CA 1.399 57.849 56.400 0.083 0.000 0.836 114 E CB -0.618 29.129 29.700 0.079 0.000 0.763 114 E HN 0.422 nan 8.360 nan 0.000 0.491 115 G N 0.085 108.920 108.800 0.059 0.000 2.212 115 G HA2 -0.386 3.574 3.960 0.000 0.000 0.266 115 G HA3 -0.386 3.574 3.960 0.000 0.000 0.266 115 G C 0.095 175.018 174.900 0.038 0.000 0.978 115 G CA 0.877 46.006 45.100 0.049 0.000 0.632 115 G HN 0.623 nan 8.290 nan 0.000 0.537 116 E N -1.076 119.143 120.200 0.032 0.000 2.412 116 E HA 0.701 5.051 4.350 0.000 0.000 0.255 116 E C 0.569 177.177 176.600 0.014 0.000 0.933 116 E CA -0.911 55.503 56.400 0.022 0.000 0.823 116 E CB 1.367 31.078 29.700 0.019 0.000 1.352 116 E HN 1.722 nan 8.360 nan 0.000 0.406 117 G N -0.364 108.439 108.800 0.004 0.000 2.746 117 G HA2 -0.216 3.744 3.960 0.000 0.000 0.685 117 G HA3 -0.216 3.744 3.960 0.000 0.000 0.685 117 G C 0.261 175.149 174.900 -0.020 0.000 1.350 117 G CA -0.254 44.840 45.100 -0.010 0.000 0.837 117 G HN 0.534 nan 8.290 nan 0.000 0.564 118 I N 1.106 121.649 120.570 -0.045 0.000 2.315 118 I HA -0.111 4.059 4.170 0.000 0.000 0.248 118 I C 3.162 179.239 176.117 -0.066 0.000 1.117 118 I CA 1.884 63.144 61.300 -0.067 0.000 1.404 118 I CB -0.588 37.346 38.000 -0.111 0.000 1.071 118 I HN 0.801 nan 8.210 nan 0.000 0.419 119 A N 1.354 124.132 122.820 -0.070 0.000 1.892 119 A HA -0.291 4.029 4.320 0.000 0.000 0.218 119 A C 2.009 179.577 177.584 -0.027 0.000 1.188 119 A CA 2.599 54.594 52.037 -0.070 0.000 0.631 119 A CB -1.100 17.862 19.000 -0.064 0.000 0.822 119 A HN 0.480 nan 8.150 nan 0.000 0.447 120 N N -0.590 118.110 118.700 -0.000 0.000 2.166 120 N HA -0.120 4.620 4.740 0.000 0.000 0.186 120 N C 1.706 177.248 175.510 0.055 0.000 1.019 120 N CA 1.486 54.555 53.050 0.032 0.000 0.856 120 N CB -0.169 38.339 38.487 0.035 0.000 0.993 120 N HN 0.526 nan 8.380 nan 0.000 0.426 121 K N 0.524 120.949 120.400 0.041 0.000 2.063 121 K HA -0.074 4.246 4.320 0.000 0.000 0.208 121 K C 1.763 178.434 176.600 0.120 0.000 1.048 121 K CA 0.995 57.323 56.287 0.068 0.000 0.928 121 K CB -0.093 32.426 32.500 0.031 0.000 0.713 121 K HN 0.216 nan 8.250 nan 0.000 0.442 122 I N 0.884 121.500 120.570 0.077 0.000 2.252 122 I HA -0.261 3.909 4.170 0.000 0.000 0.245 122 I C 2.080 178.363 176.117 0.276 0.000 1.102 122 I CA 1.038 62.422 61.300 0.139 0.000 1.385 122 I CB -0.203 37.807 38.000 0.018 0.000 1.064 122 I HN 0.113 nan 8.210 nan 0.000 0.414 123 L N 0.437 121.775 121.223 0.193 0.000 2.046 123 L HA -0.231 4.109 4.340 0.000 0.000 0.208 123 L C 2.095 179.112 176.870 0.245 0.000 1.077 123 L CA 1.820 56.832 54.840 0.287 0.000 0.747 123 L CB -0.808 41.356 42.059 0.175 0.000 0.896 123 L HN 0.344 nan 8.230 nan 0.000 0.432 124 N N -1.095 117.714 118.700 0.183 0.000 2.142 124 N HA -0.244 4.496 4.740 0.000 0.000 0.186 124 N C 1.900 177.503 175.510 0.156 0.000 1.023 124 N CA 1.067 54.201 53.050 0.141 0.000 0.852 124 N CB -0.199 38.355 38.487 0.111 0.000 0.998 124 N HN 0.239 nan 8.380 nan 0.000 0.424 125 Y N 1.544 121.908 120.300 0.106 0.000 2.224 125 Y HA -0.145 4.405 4.550 0.000 0.000 0.289 125 Y C 2.248 178.228 175.900 0.134 0.000 1.146 125 Y CA 1.385 59.551 58.100 0.110 0.000 1.182 125 Y CB -0.138 38.391 38.460 0.116 0.000 0.983 125 Y HN 0.034 nan 8.280 nan 0.000 0.524 126 A N -0.341 122.692 122.820 0.356 0.000 2.168 126 A HA 0.190 4.510 4.320 0.000 0.000 0.215 126 A C 1.908 179.496 177.584 0.006 0.000 1.152 126 A CA 1.049 53.203 52.037 0.194 0.000 0.716 126 A CB -1.343 17.792 19.000 0.225 0.000 0.794 126 A HN 0.967 nan 8.150 nan 0.000 0.465 127 G N -1.522 107.293 108.800 0.024 0.000 2.147 127 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 127 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 127 G C 0.661 175.549 174.900 -0.021 0.000 1.005 127 G CA 0.833 45.921 45.100 -0.020 0.000 0.713 127 G HN 1.732 nan 8.290 nan 0.000 0.515 128 V N -3.179 116.743 119.914 0.015 0.000 3.159 128 V HA 0.415 4.535 4.120 0.000 0.000 0.333 128 V C 1.556 177.691 176.094 0.068 0.000 1.424 128 V CA 0.705 63.006 62.300 0.003 0.000 1.125 128 V CB 0.423 32.186 31.823 -0.099 0.000 1.075 128 V HN 0.193 nan 8.190 nan 0.000 0.482 129 N N 2.238 120.986 118.700 0.081 0.000 2.058 129 N HA -0.199 4.541 4.740 0.000 0.000 0.191 129 N C 1.310 176.851 175.510 0.052 0.000 1.037 129 N CA 2.345 55.445 53.050 0.082 0.000 0.848 129 N CB 0.022 38.553 38.487 0.073 0.000 1.021 129 N HN 0.578 nan 8.380 nan 0.000 0.422 130 D N 0.151 120.571 120.400 0.033 0.000 2.183 130 D HA -0.087 4.553 4.640 0.000 0.000 0.203 130 D C 2.034 178.342 176.300 0.013 0.000 0.969 130 D CA 0.541 54.554 54.000 0.021 0.000 0.842 130 D CB -0.102 40.706 40.800 0.013 0.000 0.957 130 D HN 0.220 nan 8.370 nan 0.000 0.484 131 R N 0.213 120.717 120.500 0.007 0.000 2.081 131 R HA -0.071 4.269 4.340 0.000 0.000 0.235 131 R C 2.108 178.411 176.300 0.006 0.000 1.131 131 R CA 1.514 57.610 56.100 -0.006 0.000 0.960 131 R CB -0.366 29.918 30.300 -0.026 0.000 0.856 131 R HN 0.027 nan 8.270 nan 0.000 0.436 132 T N 1.205 115.777 114.554 0.031 0.000 2.708 132 T HA -0.154 4.196 4.350 0.000 0.000 0.266 132 T C 1.563 176.277 174.700 0.023 0.000 1.037 132 T CA 1.342 63.474 62.100 0.052 0.000 1.146 132 T CB -0.311 68.625 68.868 0.114 0.000 0.865 132 T HN 0.137 nan 8.240 nan 0.000 0.435 133 L N 1.534 122.768 121.223 0.018 0.000 2.012 133 L HA -0.004 4.336 4.340 0.000 0.000 0.210 133 L C 2.595 179.460 176.870 -0.008 0.000 1.073 133 L CA 2.037 56.876 54.840 -0.001 0.000 0.748 133 L CB -1.103 40.961 42.059 0.007 0.000 0.891 133 L HN 0.231 nan 8.230 nan 0.000 0.431 134 A N -1.160 121.658 122.820 -0.002 0.000 1.902 134 A HA -0.277 4.043 4.320 0.000 0.000 0.217 134 A C 2.276 179.854 177.584 -0.010 0.000 1.181 134 A CA 1.745 53.778 52.037 -0.006 0.000 0.623 134 A CB -0.730 18.267 19.000 -0.005 0.000 0.818 134 A HN 0.587 nan 8.150 nan 0.000 0.443 135 Q N -0.714 119.081 119.800 -0.009 0.000 2.084 135 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 135 Q C 1.869 177.859 176.000 -0.016 0.000 0.978 135 Q CA 1.745 57.542 55.803 -0.010 0.000 0.844 135 Q CB -0.487 28.248 28.738 -0.004 0.000 0.898 135 Q HN 0.505 nan 8.270 nan 0.000 0.426 136 L N -0.178 121.033 121.223 -0.021 0.000 2.012 136 L HA -0.153 4.187 4.340 0.000 0.000 0.210 136 L C 1.998 178.837 176.870 -0.052 0.000 1.073 136 L CA 2.428 57.243 54.840 -0.043 0.000 0.748 136 L CB -1.145 40.880 42.059 -0.056 0.000 0.891 136 L HN 0.268 nan 8.230 nan 0.000 0.431 137 T N 0.511 115.040 114.554 -0.041 0.000 2.708 137 T HA -0.165 4.185 4.350 0.000 0.000 0.266 137 T C 1.903 176.588 174.700 -0.024 0.000 1.037 137 T CA 1.989 64.069 62.100 -0.035 0.000 1.146 137 T CB -0.466 68.390 68.868 -0.020 0.000 0.865 137 T HN 0.633 nan 8.240 nan 0.000 0.435 138 I N -0.295 120.264 120.570 -0.018 0.000 2.394 138 I HA 0.034 4.204 4.170 0.000 0.000 0.251 138 I C 0.549 176.657 176.117 -0.015 0.000 1.136 138 I CA 0.760 62.053 61.300 -0.012 0.000 1.425 138 I CB -0.360 37.635 38.000 -0.009 0.000 1.079 138 I HN -0.047 nan 8.210 nan 0.000 0.425 139 D N 0.000 120.387 120.400 -0.021 0.000 6.856 139 D HA 0.000 4.640 4.640 0.000 0.000 0.175 139 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 139 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 139 D HN 0.000 nan 8.370 nan 0.000 0.683