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 1gh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDM MNc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.163 177.584 -0.701 0.000 1.274 1 A CA 0.000 51.477 52.037 -0.933 0.000 0.836 1 A CB 0.000 17.891 19.000 -1.848 0.000 0.831 2 L N 0.043 121.009 121.223 -0.429 0.000 2.081 2 L HA -0.176 4.175 4.340 0.018 0.000 0.212 2 L C 2.290 179.237 176.870 0.128 0.000 1.080 2 L CA 2.954 57.836 54.840 0.070 0.000 0.754 2 L CB -0.232 42.012 42.059 0.307 0.000 0.893 2 L HN 0.999 nan 8.230 nan 0.000 0.433 3 W N -1.085 120.294 121.300 0.131 0.000 2.525 3 W HA -0.088 4.584 4.660 0.020 0.000 0.259 3 W C 2.019 178.584 176.519 0.076 0.000 1.253 3 W CA 0.314 57.715 57.345 0.094 0.000 1.262 3 W CB -0.677 28.823 29.460 0.068 0.000 1.122 3 W HN 0.112 nan 8.180 nan 0.000 0.607 4 Q N -0.507 119.210 119.800 -0.139 0.000 2.250 4 Q HA -0.043 4.308 4.340 0.018 0.000 0.200 4 Q C 2.012 177.970 176.000 -0.071 0.000 0.941 4 Q CA 0.866 56.591 55.803 -0.129 0.000 0.872 4 Q CB -0.459 27.975 28.738 -0.507 0.000 0.965 4 Q HN 0.302 nan 8.270 nan 0.000 0.480 5 F N 2.161 122.026 119.950 -0.141 0.000 2.186 5 F HA -0.136 4.406 4.527 0.026 0.000 0.299 5 F C 1.879 177.661 175.800 -0.031 0.000 1.090 5 F CA 1.127 59.083 58.000 -0.074 0.000 1.307 5 F CB -0.313 38.688 39.000 0.001 0.000 1.019 5 F HN 0.083 nan 8.300 nan 0.000 0.489 6 N N 0.824 119.511 118.700 -0.022 0.000 2.120 6 N HA -0.134 4.616 4.740 0.018 0.000 0.188 6 N C 2.129 177.618 175.510 -0.034 0.000 1.024 6 N CA 1.560 54.565 53.050 -0.076 0.000 0.852 6 N CB -0.762 37.776 38.487 0.085 0.000 1.003 6 N HN 0.424 nan 8.380 nan 0.000 0.424 7 G N 0.997 109.832 108.800 0.059 0.000 2.422 7 G HA2 -0.186 3.785 3.960 0.018 0.000 0.218 7 G HA3 -0.186 3.785 3.960 0.018 0.000 0.218 7 G C 1.743 176.699 174.900 0.092 0.000 1.146 7 G CA 0.519 45.699 45.100 0.134 0.000 0.769 7 G HN 0.294 nan 8.290 nan 0.000 0.547 8 M N -0.067 119.517 119.600 -0.027 0.000 2.132 8 M HA 0.075 4.565 4.480 0.018 0.000 0.263 8 M C 2.576 178.829 176.300 -0.078 0.000 1.065 8 M CA 1.135 56.410 55.300 -0.042 0.000 1.122 8 M CB -0.335 32.213 32.600 -0.087 0.000 1.365 8 M HN 0.185 nan 8.290 nan 0.000 0.411 9 I N 0.042 120.492 120.570 -0.199 0.000 2.208 9 I HA -0.312 3.868 4.170 0.018 0.000 0.245 9 I C 2.424 178.514 176.117 -0.044 0.000 1.097 9 I CA 1.231 62.419 61.300 -0.186 0.000 1.363 9 I CB -0.527 37.300 38.000 -0.289 0.000 1.051 9 I HN 0.279 nan 8.210 nan 0.000 0.413 10 K N 0.099 120.491 120.400 -0.013 0.000 2.097 10 K HA -0.208 4.123 4.320 0.018 0.000 0.206 10 K C 2.283 178.905 176.600 0.037 0.000 1.049 10 K CA 1.498 57.802 56.287 0.028 0.000 0.933 10 K CB -0.709 31.818 32.500 0.044 0.000 0.717 10 K HN 0.432 nan 8.250 nan 0.000 0.442 11 c N 1.795 120.424 118.600 0.049 0.000 2.413 11 c HA -0.095 4.486 4.570 0.018 0.000 0.276 11 c C 2.489 176.601 174.090 0.037 0.000 1.248 11 c CA 0.977 57.342 56.329 0.060 0.000 1.742 11 c CB -0.376 42.195 42.510 0.101 0.000 2.017 11 c HN 0.304 nan 8.230 nan 0.000 0.481 12 K N 0.076 120.488 120.400 0.020 0.000 2.166 12 K HA 0.286 4.617 4.320 0.018 0.000 0.201 12 K C 0.528 177.143 176.600 0.025 0.000 1.052 12 K CA 0.893 57.188 56.287 0.014 0.000 0.969 12 K CB 0.014 32.509 32.500 -0.008 0.000 0.761 12 K HN 0.533 nan 8.250 nan 0.000 0.459 13 I N 1.915 122.505 120.570 0.033 0.000 2.668 13 I HA 0.147 4.328 4.170 0.018 0.000 0.276 13 I C -2.123 174.018 176.117 0.039 0.000 1.139 13 I CA -1.691 59.638 61.300 0.048 0.000 1.133 13 I CB 1.791 39.848 38.000 0.095 0.000 1.327 13 I HN -0.210 nan 8.210 nan 0.000 0.520 14 P HA -0.185 nan 4.420 nan 0.000 0.217 14 P C 1.476 178.782 177.300 0.011 0.000 1.148 14 P CA 1.329 64.441 63.100 0.020 0.000 0.828 14 P CB 0.181 31.891 31.700 0.017 0.000 0.783 15 S N -2.126 113.575 115.700 0.002 0.000 2.603 15 S HA 0.079 4.560 4.470 0.018 0.000 0.220 15 S C 0.898 175.476 174.600 -0.037 0.000 0.967 15 S CA -0.182 58.007 58.200 -0.018 0.000 0.920 15 S CB -0.990 62.194 63.200 -0.026 0.000 0.773 15 S HN 0.174 nan 8.310 nan 0.000 0.529 16 S N 0.809 116.500 115.700 -0.016 0.000 2.713 16 S HA 0.565 5.046 4.470 0.018 0.000 0.283 16 S C -0.477 174.109 174.600 -0.023 0.000 1.161 16 S CA -0.719 57.458 58.200 -0.040 0.000 0.999 16 S CB 0.991 64.223 63.200 0.053 0.000 1.039 16 S HN 0.123 nan 8.310 nan 0.000 0.548 17 E N 1.440 121.604 120.200 -0.060 0.000 2.795 17 E HA 0.320 4.681 4.350 0.018 0.000 0.226 17 E C -2.120 174.479 176.600 -0.002 0.000 1.088 17 E CA -2.251 54.133 56.400 -0.026 0.000 0.812 17 E CB 1.145 30.816 29.700 -0.049 0.000 1.328 17 E HN 0.367 nan 8.360 nan 0.000 0.410 18 P HA -0.240 nan 4.420 nan 0.000 0.216 18 P C 1.365 178.787 177.300 0.203 0.000 1.151 18 P CA 1.355 64.595 63.100 0.233 0.000 0.953 18 P CB 0.212 31.972 31.700 0.100 0.000 0.789 19 L N -2.492 118.812 121.223 0.134 0.000 2.447 19 L HA -0.159 4.192 4.340 0.018 0.000 0.225 19 L C 2.244 179.173 176.870 0.099 0.000 1.148 19 L CA 0.699 55.622 54.840 0.137 0.000 0.808 19 L CB -0.547 41.588 42.059 0.126 0.000 0.928 19 L HN 0.082 nan 8.230 nan 0.000 0.448 20 L N -1.229 120.020 121.223 0.043 0.000 2.349 20 L HA 0.081 4.432 4.340 0.018 0.000 0.200 20 L C 1.885 178.726 176.870 -0.049 0.000 1.064 20 L CA 1.391 56.234 54.840 0.005 0.000 0.821 20 L CB -0.306 41.742 42.059 -0.019 0.000 1.027 20 L HN 0.013 nan 8.230 nan 0.000 0.476 21 D N -0.137 120.144 120.400 -0.198 0.000 2.144 21 D HA -0.112 4.538 4.640 0.018 0.000 0.200 21 D C 0.960 176.998 176.300 -0.438 0.000 0.978 21 D CA 1.476 55.212 54.000 -0.441 0.000 0.833 21 D CB -0.040 40.205 40.800 -0.926 0.000 0.961 21 D HN 0.337 nan 8.370 nan 0.000 0.470 22 F N 0.407 120.364 119.950 0.012 0.000 2.916 22 F HA 0.279 4.816 4.527 0.018 0.000 0.294 22 F C 0.362 176.194 175.800 0.053 0.000 1.189 22 F CA -0.716 57.252 58.000 -0.052 0.000 1.369 22 F CB -0.314 38.572 39.000 -0.189 0.000 0.961 22 F HN -0.279 nan 8.300 nan 0.000 0.508 23 N N 0.454 119.270 118.700 0.194 0.000 2.225 23 N HA 0.313 5.063 4.740 0.018 0.000 0.298 23 N C -0.545 175.067 175.510 0.170 0.000 1.076 23 N CA -0.684 52.478 53.050 0.186 0.000 0.792 23 N CB 0.867 39.446 38.487 0.152 0.000 1.498 23 N HN 0.230 nan 8.380 nan 0.000 0.474 24 N N 0.746 119.540 118.700 0.157 0.000 2.756 24 N HA -0.274 4.476 4.740 0.018 0.000 0.248 24 N C -1.828 173.767 175.510 0.142 0.000 1.062 24 N CA 0.407 53.527 53.050 0.117 0.000 0.696 24 N CB -1.066 37.469 38.487 0.081 0.000 0.946 24 N HN 0.447 nan 8.380 nan 0.000 0.548 25 Y N 0.613 120.934 120.300 0.035 0.000 2.361 25 Y HA 0.548 5.108 4.550 0.017 0.000 0.337 25 Y C 0.847 176.755 175.900 0.014 0.000 0.965 25 Y CA 0.805 58.907 58.100 0.004 0.000 1.091 25 Y CB 1.140 39.586 38.460 -0.023 0.000 1.182 25 Y HN 0.279 nan 8.280 nan 0.000 0.450 26 G N 2.802 111.515 108.800 -0.146 0.000 2.564 26 G HA2 -0.316 3.654 3.960 0.018 0.000 0.273 26 G HA3 -0.316 3.654 3.960 0.018 0.000 0.273 26 G C 0.587 175.484 174.900 -0.006 0.000 1.242 26 G CA 0.064 45.133 45.100 -0.053 0.000 0.951 26 G HN 0.903 nan 8.290 nan 0.000 0.564 27 c N -1.056 117.563 118.600 0.032 0.000 2.912 27 c HA 0.488 5.069 4.570 0.018 0.000 0.274 27 c C 1.764 175.692 174.090 -0.270 0.000 1.248 27 c CA 1.124 57.384 56.329 -0.116 0.000 1.694 27 c CB -1.058 41.362 42.510 -0.151 0.000 2.024 27 c HN 0.497 nan 8.230 nan 0.000 0.605 28 Y N -1.634 118.716 120.300 0.085 0.000 2.441 28 Y HA 0.243 4.801 4.550 0.013 0.000 0.266 28 Y C 1.406 177.388 175.900 0.137 0.000 1.093 28 Y CA -0.345 57.816 58.100 0.102 0.000 1.246 28 Y CB -0.215 38.302 38.460 0.095 0.000 1.262 28 Y HN 0.050 nan 8.280 nan 0.000 0.518 29 c N 2.635 121.417 118.600 0.304 0.000 2.492 29 c HA 0.648 5.229 4.570 0.018 0.000 0.362 29 c C 1.064 175.292 174.090 0.230 0.000 1.207 29 c CA 0.387 56.876 56.329 0.266 0.000 1.626 29 c CB -1.508 41.143 42.510 0.235 0.000 2.239 29 c HN 0.712 nan 8.230 nan 0.000 0.547 30 G N 3.166 112.101 108.800 0.226 0.000 2.359 30 G HA2 0.154 4.124 3.960 0.018 0.000 0.303 30 G HA3 0.154 4.124 3.960 0.018 0.000 0.303 30 G C -1.270 173.733 174.900 0.172 0.000 1.293 30 G CA -1.010 44.204 45.100 0.189 0.000 0.964 30 G HN 0.446 nan 8.290 nan 0.000 0.531 31 L N 2.056 123.363 121.223 0.140 0.000 2.562 31 L HA 0.474 4.824 4.340 0.018 0.000 0.271 31 L C 1.424 178.350 176.870 0.092 0.000 1.167 31 L CA 2.705 57.617 54.840 0.120 0.000 0.917 31 L CB -0.391 41.714 42.059 0.076 0.000 1.187 31 L HN 2.570 nan 8.230 nan 0.000 0.482 32 G N 3.418 112.284 108.800 0.109 0.000 2.660 32 G HA2 0.304 4.275 3.960 0.018 0.000 0.215 32 G HA3 0.304 4.275 3.960 0.018 0.000 0.215 32 G C -0.132 174.793 174.900 0.041 0.000 1.345 32 G CA -0.247 44.896 45.100 0.071 0.000 0.877 32 G HN 1.800 nan 8.290 nan 0.000 0.549 33 G N -2.356 106.411 108.800 -0.056 0.000 2.306 33 G HA2 0.667 4.638 3.960 0.018 0.000 0.340 33 G HA3 0.667 4.638 3.960 0.018 0.000 0.340 33 G C -0.407 174.225 174.900 -0.446 0.000 1.630 33 G CA 1.018 45.935 45.100 -0.305 0.000 0.937 33 G HN 2.974 nan 8.290 nan 0.000 0.693 34 S N -0.148 115.097 115.700 -0.758 0.000 2.615 34 S HA 1.070 5.550 4.470 0.018 0.000 0.268 34 S C 0.512 174.929 174.600 -0.304 0.000 1.146 34 S CA 0.565 58.527 58.200 -0.397 0.000 0.818 34 S CB 1.292 64.422 63.200 -0.116 0.000 1.111 34 S HN 3.185 nan 8.310 nan 0.000 0.465 35 G N 0.495 109.304 108.800 0.015 0.000 2.512 35 G HA2 0.098 4.068 3.960 0.018 0.000 0.210 35 G HA3 0.098 4.068 3.960 0.018 0.000 0.210 35 G C -0.452 174.567 174.900 0.198 0.000 1.295 35 G CA -0.290 44.846 45.100 0.060 0.000 0.934 35 G HN 1.568 nan 8.290 nan 0.000 0.554 36 T N 3.675 118.307 114.554 0.129 0.000 2.771 36 T HA 0.589 4.949 4.350 0.018 0.000 0.291 36 T C -2.227 172.571 174.700 0.164 0.000 0.954 36 T CA -0.370 61.808 62.100 0.131 0.000 1.045 36 T CB 1.514 70.415 68.868 0.057 0.000 0.917 36 T HN 0.495 nan 8.240 nan 0.000 0.484 37 P HA 0.059 nan 4.420 nan 0.000 0.268 37 P C 1.087 178.422 177.300 0.057 0.000 1.204 37 P CA -0.370 62.828 63.100 0.165 0.000 0.768 37 P CB 0.517 32.253 31.700 0.061 0.000 0.842 38 V N -0.730 119.183 119.914 -0.002 0.000 3.052 38 V HA 0.093 4.224 4.120 0.018 0.000 0.254 38 V C 0.375 176.436 176.094 -0.056 0.000 1.100 38 V CA 1.342 63.559 62.300 -0.138 0.000 1.112 38 V CB -0.943 30.602 31.823 -0.463 0.000 0.738 38 V HN 0.604 nan 8.190 nan 0.000 0.469 39 D N -2.587 117.846 120.400 0.056 0.000 2.779 39 D HA 0.181 4.832 4.640 0.018 0.000 0.331 39 D C 0.171 176.540 176.300 0.115 0.000 1.331 39 D CA -0.135 53.943 54.000 0.130 0.000 0.866 39 D CB 0.154 41.108 40.800 0.256 0.000 1.409 39 D HN -0.130 nan 8.370 nan 0.000 0.486 40 D N -0.551 119.912 120.400 0.105 0.000 2.144 40 D HA -0.080 4.571 4.640 0.018 0.000 0.199 40 D C 1.873 178.220 176.300 0.079 0.000 0.984 40 D CA 0.835 54.881 54.000 0.077 0.000 0.834 40 D CB -0.012 40.828 40.800 0.067 0.000 0.955 40 D HN 0.249 nan 8.370 nan 0.000 0.465 41 L N 1.331 122.602 121.223 0.079 0.000 2.046 41 L HA -0.146 4.205 4.340 0.018 0.000 0.208 41 L C 1.622 178.519 176.870 0.044 0.000 1.077 41 L CA 1.800 56.641 54.840 0.002 0.000 0.747 41 L CB -0.669 41.270 42.059 -0.199 0.000 0.896 41 L HN -0.185 nan 8.230 nan 0.000 0.432 42 D N -0.606 119.882 120.400 0.147 0.000 2.178 42 D HA -0.179 4.472 4.640 0.018 0.000 0.201 42 D C 2.300 178.661 176.300 0.102 0.000 0.980 42 D CA 1.022 55.144 54.000 0.204 0.000 0.842 42 D CB 0.062 41.009 40.800 0.246 0.000 0.948 42 D HN 0.321 nan 8.370 nan 0.000 0.472 43 R N -0.695 119.835 120.500 0.050 0.000 2.115 43 R HA -0.030 4.321 4.340 0.018 0.000 0.226 43 R C 2.500 178.797 176.300 -0.005 0.000 1.100 43 R CA 0.865 56.948 56.100 -0.028 0.000 0.980 43 R CB -0.354 29.938 30.300 -0.014 0.000 0.875 43 R HN 0.287 nan 8.270 nan 0.000 0.445 44 c N -0.301 118.346 118.600 0.079 0.000 2.429 44 c HA -0.143 4.437 4.570 0.018 0.000 0.277 44 c C 2.850 177.038 174.090 0.164 0.000 1.262 44 c CA 0.331 56.740 56.329 0.133 0.000 1.733 44 c CB -0.779 41.918 42.510 0.310 0.000 2.010 44 c HN 0.616 nan 8.230 nan 0.000 0.483 45 c N -0.122 118.613 118.600 0.226 0.000 2.440 45 c HA -0.144 4.437 4.570 0.018 0.000 0.278 45 c C 2.762 176.931 174.090 0.132 0.000 1.295 45 c CA 1.108 57.587 56.329 0.249 0.000 1.738 45 c CB -1.602 41.079 42.510 0.286 0.000 1.987 45 c HN 0.696 nan 8.230 nan 0.000 0.492 46 Q N 0.674 120.435 119.800 -0.065 0.000 2.084 46 Q HA -0.191 4.160 4.340 0.018 0.000 0.202 46 Q C 2.017 177.929 176.000 -0.147 0.000 0.978 46 Q CA 2.092 57.684 55.803 -0.352 0.000 0.844 46 Q CB -0.161 28.066 28.738 -0.852 0.000 0.898 46 Q HN 0.626 nan 8.270 nan 0.000 0.426 47 T N 0.134 114.635 114.554 -0.089 0.000 2.777 47 T HA -0.181 4.180 4.350 0.018 0.000 0.266 47 T C 1.568 176.248 174.700 -0.034 0.000 1.040 47 T CA 1.318 63.384 62.100 -0.057 0.000 1.141 47 T CB -0.434 68.406 68.868 -0.047 0.000 0.868 47 T HN 0.467 nan 8.240 nan 0.000 0.444 48 H N 0.986 119.978 119.070 -0.129 0.000 2.353 48 H HA -0.106 4.465 4.556 0.026 0.000 0.300 48 H C 1.701 176.896 175.328 -0.222 0.000 1.090 48 H CA 1.519 57.430 56.048 -0.228 0.000 1.327 48 H CB -0.001 29.590 29.762 -0.285 0.000 1.383 48 H HN 0.230 nan 8.280 nan 0.000 0.508 49 D N 0.381 120.722 120.400 -0.099 0.000 2.104 49 D HA -0.145 4.506 4.640 0.018 0.000 0.194 49 D C 1.972 178.247 176.300 -0.042 0.000 0.994 49 D CA 0.839 54.800 54.000 -0.065 0.000 0.830 49 D CB -0.360 40.506 40.800 0.111 0.000 0.959 49 D HN 0.388 nan 8.370 nan 0.000 0.452 50 N N -0.056 118.629 118.700 -0.025 0.000 2.166 50 N HA -0.126 4.625 4.740 0.018 0.000 0.186 50 N C 1.918 177.435 175.510 0.011 0.000 1.019 50 N CA 0.418 53.468 53.050 0.001 0.000 0.856 50 N CB -0.754 37.728 38.487 -0.008 0.000 0.993 50 N HN 0.236 nan 8.380 nan 0.000 0.426 51 c N 0.424 119.005 118.600 -0.032 0.000 2.432 51 c HA -0.117 4.464 4.570 0.018 0.000 0.277 51 c C 2.452 176.631 174.090 0.148 0.000 1.249 51 c CA 0.368 56.715 56.329 0.031 0.000 1.725 51 c CB -1.340 41.117 42.510 -0.088 0.000 2.028 51 c HN 0.360 nan 8.230 nan 0.000 0.477 52 Y N 1.412 121.575 120.300 -0.229 0.000 2.224 52 Y HA -0.089 4.474 4.550 0.021 0.000 0.289 52 Y C 2.477 178.310 175.900 -0.112 0.000 1.146 52 Y CA 1.460 59.422 58.100 -0.229 0.000 1.182 52 Y CB -0.636 37.606 38.460 -0.364 0.000 0.983 52 Y HN 0.430 nan 8.280 nan 0.000 0.524 53 K N -0.246 120.208 120.400 0.090 0.000 2.097 53 K HA -0.215 4.116 4.320 0.018 0.000 0.206 53 K C 2.040 178.642 176.600 0.003 0.000 1.049 53 K CA 1.601 57.915 56.287 0.046 0.000 0.933 53 K CB -0.210 32.319 32.500 0.048 0.000 0.717 53 K HN 0.438 nan 8.250 nan 0.000 0.442 54 Q N 0.122 119.935 119.800 0.022 0.000 2.079 54 Q HA -0.098 4.253 4.340 0.018 0.000 0.200 54 Q C 2.210 178.092 176.000 -0.197 0.000 0.974 54 Q CA 1.324 57.106 55.803 -0.035 0.000 0.840 54 Q CB -0.153 28.637 28.738 0.086 0.000 0.898 54 Q HN 0.334 nan 8.270 nan 0.000 0.430 55 A N 0.864 123.599 122.820 -0.142 0.000 1.933 55 A HA -0.166 4.165 4.320 0.018 0.000 0.218 55 A C 1.978 179.409 177.584 -0.255 0.000 1.175 55 A CA 1.316 53.167 52.037 -0.309 0.000 0.628 55 A CB -0.468 18.474 19.000 -0.095 0.000 0.814 55 A HN 0.308 nan 8.150 nan 0.000 0.444 56 M N -1.151 118.350 119.600 -0.166 0.000 2.557 56 M HA -0.029 4.462 4.480 0.018 0.000 0.259 56 M C 1.183 177.416 176.300 -0.112 0.000 1.086 56 M CA 1.030 56.256 55.300 -0.122 0.000 1.096 56 M CB -0.032 32.530 32.600 -0.064 0.000 1.424 56 M HN 0.256 nan 8.290 nan 0.000 0.488 57 K N 0.089 120.405 120.400 -0.139 0.000 2.358 57 K HA 0.311 4.642 4.320 0.018 0.000 0.200 57 K C -0.002 176.499 176.600 -0.164 0.000 1.030 57 K CA -0.133 56.081 56.287 -0.122 0.000 1.097 57 K CB 0.665 33.108 32.500 -0.094 0.000 0.862 57 K HN 0.274 nan 8.250 nan 0.000 0.534 58 L N 1.612 122.691 121.223 -0.241 0.000 2.410 58 L HA -0.029 4.321 4.340 0.018 0.000 0.273 58 L C 1.097 177.863 176.870 -0.174 0.000 1.152 58 L CA 0.029 54.704 54.840 -0.276 0.000 0.855 58 L CB 0.755 42.560 42.059 -0.425 0.000 1.129 58 L HN 0.077 nan 8.230 nan 0.000 0.463 59 D N 0.177 120.493 120.400 -0.139 0.000 2.178 59 D HA -0.161 4.489 4.640 0.018 0.000 0.202 59 D C 1.982 178.232 176.300 -0.083 0.000 0.974 59 D CA 1.478 55.422 54.000 -0.094 0.000 0.841 59 D CB 0.380 41.135 40.800 -0.074 0.000 0.953 59 D HN 0.628 nan 8.370 nan 0.000 0.478 60 S N -1.413 114.230 115.700 -0.095 0.000 2.555 60 S HA -0.019 4.461 4.470 0.018 0.000 0.230 60 S C 0.774 175.333 174.600 -0.068 0.000 0.978 60 S CA -0.183 57.975 58.200 -0.071 0.000 0.934 60 S CB -0.465 62.697 63.200 -0.064 0.000 0.766 60 S HN 0.160 nan 8.310 nan 0.000 0.533 61 c N 3.096 121.640 118.600 -0.092 0.000 2.273 61 c HA 0.494 5.075 4.570 0.018 0.000 0.328 61 c C 0.527 174.579 174.090 -0.063 0.000 1.275 61 c CA -1.214 55.066 56.329 -0.081 0.000 1.704 61 c CB 0.184 42.624 42.510 -0.117 0.000 2.326 61 c HN 0.464 nan 8.230 nan 0.000 0.517 62 K N 2.018 122.392 120.400 -0.042 0.000 2.401 62 K HA 0.232 4.563 4.320 0.018 0.000 0.278 62 K C -0.256 176.326 176.600 -0.030 0.000 1.018 62 K CA -0.282 55.987 56.287 -0.030 0.000 0.981 62 K CB 0.530 33.020 32.500 -0.017 0.000 0.933 62 K HN 0.493 nan 8.250 nan 0.000 0.477 63 V N 5.731 125.630 119.914 -0.025 0.000 2.486 63 V HA -0.140 3.991 4.120 0.018 0.000 0.290 63 V C 1.260 177.349 176.094 -0.008 0.000 0.991 63 V CA 0.671 62.960 62.300 -0.020 0.000 1.142 63 V CB -0.871 30.943 31.823 -0.014 0.000 0.926 63 V HN 0.822 nan 8.190 nan 0.000 0.472 64 L N 3.622 124.841 121.223 -0.008 0.000 3.737 64 L HA -0.222 4.128 4.340 0.018 0.000 0.418 64 L C 1.187 178.067 176.870 0.017 0.000 1.216 64 L CA 0.712 55.558 54.840 0.010 0.000 0.915 64 L CB -0.469 41.599 42.059 0.015 0.000 1.834 64 L HN 0.766 nan 8.230 nan 0.000 0.943 65 V N -5.701 114.221 119.914 0.012 0.000 3.212 65 V HA 0.172 4.303 4.120 0.018 0.000 0.244 65 V C 1.281 177.381 176.094 0.010 0.000 1.151 65 V CA 0.991 63.301 62.300 0.018 0.000 1.119 65 V CB 0.368 32.200 31.823 0.015 0.000 0.838 65 V HN 0.298 nan 8.190 nan 0.000 0.470 66 D N 2.617 123.011 120.400 -0.009 0.000 2.463 66 D HA 0.152 4.803 4.640 0.018 0.000 0.224 66 D C 0.544 176.808 176.300 -0.060 0.000 1.174 66 D CA -0.028 53.956 54.000 -0.027 0.000 0.829 66 D CB -0.312 40.467 40.800 -0.034 0.000 0.993 66 D HN 0.793 nan 8.370 nan 0.000 0.497 67 N N 0.948 119.621 118.700 -0.044 0.000 2.416 67 N HA -0.012 4.739 4.740 0.018 0.000 0.246 67 N C -1.945 173.457 175.510 -0.180 0.000 1.260 67 N CA -0.763 52.240 53.050 -0.079 0.000 0.897 67 N CB 1.525 40.030 38.487 0.029 0.000 1.110 67 N HN -0.242 nan 8.380 nan 0.000 0.439 68 P HA -0.134 nan 4.420 nan 0.000 0.217 68 P C 0.647 177.591 177.300 -0.593 0.000 1.148 68 P CA 1.447 64.108 63.100 -0.732 0.000 0.828 68 P CB -0.104 30.652 31.700 -1.573 0.000 0.783 69 Y N -0.699 119.484 120.300 -0.195 0.000 2.314 69 Y HA -0.065 4.476 4.550 -0.016 0.000 0.293 69 Y C 2.128 177.920 175.900 -0.180 0.000 1.129 69 Y CA 1.662 59.711 58.100 -0.085 0.000 1.201 69 Y CB -1.319 37.163 38.460 0.035 0.000 0.999 69 Y HN 0.088 nan 8.280 nan 0.000 0.541 70 T N -4.081 110.461 114.554 -0.020 0.000 3.043 70 T HA 0.150 4.510 4.350 0.018 0.000 0.272 70 T C 0.248 174.889 174.700 -0.098 0.000 0.990 70 T CA -0.399 61.677 62.100 -0.040 0.000 0.897 70 T CB -0.289 68.691 68.868 0.186 0.000 1.111 70 T HN -0.054 nan 8.240 nan 0.000 0.529 71 N N 2.821 121.428 118.700 -0.155 0.000 2.401 71 N HA 0.233 4.984 4.740 0.018 0.000 0.255 71 N C -1.011 174.383 175.510 -0.193 0.000 1.110 71 N CA -0.149 52.840 53.050 -0.101 0.000 0.949 71 N CB 0.178 38.626 38.487 -0.065 0.000 1.110 71 N HN 0.401 nan 8.380 nan 0.000 0.490 72 N N 2.311 120.937 118.700 -0.124 0.000 2.514 72 N HA 0.214 4.964 4.740 0.018 0.000 0.277 72 N C -0.808 174.648 175.510 -0.090 0.000 1.126 72 N CA -0.079 52.852 53.050 -0.198 0.000 0.978 72 N CB 0.552 39.053 38.487 0.024 0.000 1.106 72 N HN 0.493 nan 8.380 nan 0.000 0.461 73 Y N -1.458 118.860 120.300 0.031 0.000 2.698 73 Y HA 0.698 5.255 4.550 0.012 0.000 0.332 73 Y C -0.282 175.698 175.900 0.133 0.000 1.119 73 Y CA -1.694 56.439 58.100 0.055 0.000 1.109 73 Y CB 0.599 39.069 38.460 0.016 0.000 1.308 73 Y HN 0.270 nan 8.280 nan 0.000 0.499 74 S N 1.074 117.023 115.700 0.415 0.000 2.442 74 S HA 0.701 5.182 4.470 0.018 0.000 0.297 74 S C -1.431 173.412 174.600 0.406 0.000 1.131 74 S CA -0.359 58.028 58.200 0.312 0.000 1.092 74 S CB -0.294 63.001 63.200 0.159 0.000 0.998 74 S HN 0.792 nan 8.310 nan 0.000 0.478 75 Y N 1.200 121.614 120.300 0.191 0.000 2.670 75 Y HA 0.788 5.350 4.550 0.020 0.000 0.334 75 Y C -0.982 174.977 175.900 0.099 0.000 1.185 75 Y CA -1.095 57.092 58.100 0.144 0.000 1.053 75 Y CB 0.761 39.351 38.460 0.216 0.000 1.298 75 Y HN 0.577 nan 8.280 nan 0.000 0.459 76 S N 0.429 116.074 115.700 -0.092 0.000 2.564 76 S HA 0.609 5.089 4.470 0.018 0.000 0.274 76 S C -1.717 172.887 174.600 0.006 0.000 1.124 76 S CA -0.728 57.351 58.200 -0.201 0.000 0.869 76 S CB 1.308 64.454 63.200 -0.090 0.000 1.105 76 S HN 1.355 nan 8.310 nan 0.000 0.472 77 c N 2.358 120.946 118.600 -0.019 0.000 2.281 77 c HA 0.827 5.407 4.570 0.018 0.000 0.323 77 c C 0.055 174.160 174.090 0.026 0.000 1.270 77 c CA -0.066 56.303 56.329 0.067 0.000 1.559 77 c CB -0.073 42.498 42.510 0.101 0.000 2.239 77 c HN 0.922 nan 8.230 nan 0.000 0.488 78 S N 5.969 121.688 115.700 0.031 0.000 2.733 78 S HA 0.413 4.894 4.470 0.018 0.000 0.307 78 S C -0.186 174.425 174.600 0.019 0.000 1.127 78 S CA -0.240 57.970 58.200 0.017 0.000 1.097 78 S CB -0.141 63.066 63.200 0.012 0.000 1.003 78 S HN 0.950 nan 8.310 nan 0.000 0.477 79 N N 3.673 122.382 118.700 0.016 0.000 2.696 79 N HA -0.189 4.562 4.740 0.018 0.000 0.256 79 N C -0.176 175.345 175.510 0.019 0.000 1.031 79 N CA 1.225 54.284 53.050 0.015 0.000 0.730 79 N CB -1.632 36.861 38.487 0.011 0.000 0.894 79 N HN 0.959 nan 8.380 nan 0.000 0.544 80 N N -1.732 116.983 118.700 0.025 0.000 2.708 80 N HA -0.221 4.530 4.740 0.018 0.000 0.251 80 N C -1.016 174.511 175.510 0.028 0.000 1.123 80 N CA 1.453 54.520 53.050 0.028 0.000 0.739 80 N CB -0.238 38.262 38.487 0.021 0.000 1.113 80 N HN 0.523 nan 8.380 nan 0.000 0.561 81 E N 0.185 120.405 120.200 0.032 0.000 2.212 81 E HA 0.497 4.858 4.350 0.018 0.000 0.268 81 E C 0.088 176.720 176.600 0.052 0.000 0.902 81 E CA -0.589 55.829 56.400 0.030 0.000 0.779 81 E CB 1.725 31.436 29.700 0.019 0.000 1.172 81 E HN 0.188 nan 8.360 nan 0.000 0.409 82 I N 1.259 121.861 120.570 0.053 0.000 2.377 82 I HA 0.292 4.473 4.170 0.018 0.000 0.293 82 I C -0.030 176.132 176.117 0.074 0.000 0.987 82 I CA -0.347 61.010 61.300 0.096 0.000 1.185 82 I CB 1.721 39.768 38.000 0.078 0.000 1.341 82 I HN 0.157 nan 8.210 nan 0.000 0.455 83 T N 4.630 119.252 114.554 0.114 0.000 2.841 83 T HA 0.294 4.655 4.350 0.018 0.000 0.285 83 T C -0.701 174.063 174.700 0.105 0.000 0.991 83 T CA -0.317 61.827 62.100 0.072 0.000 0.966 83 T CB 1.016 69.913 68.868 0.047 0.000 0.962 83 T HN 0.505 nan 8.240 nan 0.000 0.438 84 c N 3.096 121.720 118.600 0.040 0.000 2.325 84 c HA 0.586 5.167 4.570 0.018 0.000 0.347 84 c C 1.360 175.468 174.090 0.030 0.000 1.263 84 c CA -0.603 55.740 56.329 0.023 0.000 1.806 84 c CB -0.063 42.390 42.510 -0.095 0.000 2.405 84 c HN 0.961 nan 8.230 nan 0.000 0.537 85 S N 2.489 118.230 115.700 0.068 0.000 2.568 85 S HA 0.030 4.511 4.470 0.018 0.000 0.282 85 S C 1.153 175.771 174.600 0.030 0.000 1.338 85 S CA -0.169 58.061 58.200 0.050 0.000 1.045 85 S CB 0.605 63.846 63.200 0.069 0.000 0.873 85 S HN 0.812 nan 8.310 nan 0.000 0.516 86 S N 2.929 118.641 115.700 0.021 0.000 2.603 86 S HA 0.074 4.555 4.470 0.018 0.000 0.220 86 S C 1.178 175.791 174.600 0.020 0.000 0.967 86 S CA 0.028 58.236 58.200 0.014 0.000 0.920 86 S CB -0.152 63.054 63.200 0.009 0.000 0.773 86 S HN 0.781 nan 8.310 nan 0.000 0.529 87 E N 1.167 121.385 120.200 0.030 0.000 2.442 87 E HA 0.085 4.446 4.350 0.018 0.000 0.195 87 E C -0.019 176.606 176.600 0.042 0.000 1.030 87 E CA -0.095 56.325 56.400 0.033 0.000 0.869 87 E CB 0.127 29.850 29.700 0.037 0.000 0.857 87 E HN 0.569 nan 8.360 nan 0.000 0.505 88 N N 2.072 120.801 118.700 0.048 0.000 2.482 88 N HA 0.002 4.753 4.740 0.018 0.000 0.260 88 N C -0.129 175.403 175.510 0.036 0.000 1.236 88 N CA -0.415 52.668 53.050 0.055 0.000 0.938 88 N CB 0.482 39.003 38.487 0.056 0.000 1.128 88 N HN 0.111 nan 8.380 nan 0.000 0.448 89 N N 0.293 119.016 118.700 0.038 0.000 2.413 89 N HA 0.293 5.044 4.740 0.018 0.000 0.266 89 N C 0.623 176.145 175.510 0.021 0.000 1.238 89 N CA -0.542 52.523 53.050 0.025 0.000 0.972 89 N CB 0.264 38.764 38.487 0.022 0.000 1.210 89 N HN 0.485 nan 8.380 nan 0.000 0.547 90 A N -0.345 122.483 122.820 0.014 0.000 1.892 90 A HA -0.226 4.105 4.320 0.018 0.000 0.218 90 A C 2.425 180.023 177.584 0.024 0.000 1.188 90 A CA 1.952 53.998 52.037 0.016 0.000 0.631 90 A CB -1.452 17.549 19.000 0.001 0.000 0.822 90 A HN 0.841 nan 8.150 nan 0.000 0.447 91 c N -0.246 118.357 118.600 0.005 0.000 2.453 91 c HA -0.082 4.499 4.570 0.018 0.000 0.277 91 c C 2.566 176.674 174.090 0.030 0.000 1.262 91 c CA 1.496 57.823 56.329 -0.004 0.000 1.718 91 c CB -1.416 41.077 42.510 -0.029 0.000 2.031 91 c HN 0.703 nan 8.230 nan 0.000 0.480 92 E N 0.753 120.976 120.200 0.038 0.000 2.085 92 E HA -0.168 4.193 4.350 0.018 0.000 0.194 92 E C 2.412 179.001 176.600 -0.019 0.000 0.994 92 E CA 1.433 57.874 56.400 0.067 0.000 0.801 92 E CB -0.304 29.463 29.700 0.111 0.000 0.743 92 E HN 0.772 nan 8.360 nan 0.000 0.453 93 A N 0.912 123.723 122.820 -0.015 0.000 1.933 93 A HA -0.177 4.154 4.320 0.018 0.000 0.218 93 A C 1.963 179.497 177.584 -0.083 0.000 1.175 93 A CA 1.003 52.999 52.037 -0.068 0.000 0.628 93 A CB -0.652 18.334 19.000 -0.022 0.000 0.814 93 A HN 0.315 nan 8.150 nan 0.000 0.444 94 F N 0.514 120.381 119.950 -0.140 0.000 2.146 94 F HA -0.096 4.446 4.527 0.024 0.000 0.298 94 F C 1.937 177.627 175.800 -0.184 0.000 1.096 94 F CA 1.577 59.492 58.000 -0.141 0.000 1.275 94 F CB -0.134 38.796 39.000 -0.116 0.000 1.008 94 F HN 0.170 nan 8.300 nan 0.000 0.480 95 I N -1.079 119.507 120.570 0.025 0.000 2.252 95 I HA -0.318 3.863 4.170 0.018 0.000 0.245 95 I C 2.754 178.684 176.117 -0.312 0.000 1.102 95 I CA 1.066 62.303 61.300 -0.105 0.000 1.385 95 I CB -0.756 37.199 38.000 -0.075 0.000 1.064 95 I HN 0.329 nan 8.210 nan 0.000 0.414 96 c N 1.203 119.446 118.600 -0.595 0.000 2.413 96 c HA -0.209 4.371 4.570 0.018 0.000 0.276 96 c C 2.603 176.397 174.090 -0.494 0.000 1.248 96 c CA 1.861 57.608 56.329 -0.971 0.000 1.742 96 c CB -1.361 40.542 42.510 -1.011 0.000 2.017 96 c HN 0.517 nan 8.230 nan 0.000 0.481 97 N N -0.774 117.687 118.700 -0.397 0.000 2.270 97 N HA -0.074 4.677 4.740 0.018 0.000 0.181 97 N C 1.728 177.046 175.510 -0.320 0.000 1.016 97 N CA 1.679 54.526 53.050 -0.338 0.000 0.870 97 N CB -0.305 37.962 38.487 -0.367 0.000 0.979 97 N HN 0.593 nan 8.380 nan 0.000 0.431 98 c N 0.410 118.803 118.600 -0.345 0.000 2.413 98 c HA -0.085 4.495 4.570 0.018 0.000 0.276 98 c C 2.088 176.095 174.090 -0.139 0.000 1.236 98 c CA 0.636 56.826 56.329 -0.231 0.000 1.735 98 c CB -0.860 41.580 42.510 -0.117 0.000 2.031 98 c HN 0.527 nan 8.230 nan 0.000 0.474 99 D N -0.047 120.257 120.400 -0.161 0.000 2.117 99 D HA -0.118 4.532 4.640 0.018 0.000 0.198 99 D C 2.276 178.538 176.300 -0.064 0.000 0.982 99 D CA 0.947 54.834 54.000 -0.187 0.000 0.828 99 D CB -0.539 40.227 40.800 -0.058 0.000 0.967 99 D HN 0.489 nan 8.370 nan 0.000 0.464 100 R N 0.650 121.074 120.500 -0.127 0.000 2.083 100 R HA -0.125 4.226 4.340 0.018 0.000 0.237 100 R C 1.752 177.971 176.300 -0.136 0.000 1.137 100 R CA 1.306 57.336 56.100 -0.117 0.000 0.951 100 R CB 0.040 30.259 30.300 -0.136 0.000 0.851 100 R HN 0.066 nan 8.270 nan 0.000 0.434 101 N N 0.464 119.068 118.700 -0.160 0.000 2.166 101 N HA -0.145 4.606 4.740 0.018 0.000 0.186 101 N C 1.535 176.914 175.510 -0.219 0.000 1.019 101 N CA 1.508 54.460 53.050 -0.162 0.000 0.856 101 N CB -0.376 38.017 38.487 -0.155 0.000 0.993 101 N HN 0.336 nan 8.380 nan 0.000 0.426 102 A N 0.947 123.590 122.820 -0.294 0.000 1.898 102 A HA 0.096 4.426 4.320 0.018 0.000 0.216 102 A C 2.365 179.457 177.584 -0.820 0.000 1.181 102 A CA 1.768 53.443 52.037 -0.604 0.000 0.620 102 A CB -0.856 17.664 19.000 -0.800 0.000 0.819 102 A HN 0.294 nan 8.150 nan 0.000 0.442 103 A N -0.038 122.506 122.820 -0.460 0.000 1.940 103 A HA -0.108 4.222 4.320 0.018 0.000 0.219 103 A C 2.118 179.559 177.584 -0.238 0.000 1.176 103 A CA 1.623 53.432 52.037 -0.380 0.000 0.631 103 A CB -0.603 18.284 19.000 -0.188 0.000 0.814 103 A HN 0.512 nan 8.150 nan 0.000 0.446 104 I N -1.299 119.163 120.570 -0.181 0.000 2.233 104 I HA -0.256 3.924 4.170 0.018 0.000 0.243 104 I C 2.671 178.745 176.117 -0.070 0.000 1.093 104 I CA 1.052 62.293 61.300 -0.098 0.000 1.380 104 I CB -0.498 37.453 38.000 -0.081 0.000 1.067 104 I HN 0.525 nan 8.210 nan 0.000 0.413 105 c N 1.039 119.572 118.600 -0.113 0.000 2.413 105 c HA -0.236 4.345 4.570 0.018 0.000 0.276 105 c C 2.865 177.025 174.090 0.117 0.000 1.236 105 c CA 0.823 57.138 56.329 -0.023 0.000 1.735 105 c CB -1.071 41.406 42.510 -0.054 0.000 2.031 105 c HN 0.431 nan 8.230 nan 0.000 0.474 106 F N 2.091 121.954 119.950 -0.145 0.000 2.126 106 F HA -0.101 4.436 4.527 0.016 0.000 0.299 106 F C 2.867 178.630 175.800 -0.063 0.000 1.096 106 F CA 1.821 59.713 58.000 -0.180 0.000 1.255 106 F CB -1.579 37.140 39.000 -0.468 0.000 0.997 106 F HN 0.426 nan 8.300 nan 0.000 0.479 107 S N -0.575 115.206 115.700 0.136 0.000 2.555 107 S HA -0.091 4.390 4.470 0.018 0.000 0.230 107 S C 1.298 175.943 174.600 0.074 0.000 0.978 107 S CA 0.556 58.810 58.200 0.091 0.000 0.934 107 S CB -0.463 62.763 63.200 0.045 0.000 0.766 107 S HN 0.436 nan 8.310 nan 0.000 0.533 108 K N 1.080 121.524 120.400 0.073 0.000 2.414 108 K HA 0.305 4.636 4.320 0.018 0.000 0.204 108 K C -0.116 176.522 176.600 0.064 0.000 1.026 108 K CA -0.032 56.288 56.287 0.056 0.000 1.108 108 K CB 1.231 33.752 32.500 0.035 0.000 0.855 108 K HN 0.460 nan 8.250 nan 0.000 0.517 109 V N -1.325 118.640 119.914 0.086 0.000 3.001 109 V HA 0.596 4.727 4.120 0.018 0.000 0.314 109 V C -2.728 173.424 176.094 0.097 0.000 1.099 109 V CA -2.420 59.930 62.300 0.083 0.000 0.989 109 V CB 1.572 33.444 31.823 0.083 0.000 1.040 109 V HN -0.070 nan 8.190 nan 0.000 0.434 110 P HA 0.306 nan 4.420 nan 0.000 0.277 110 P C -1.772 175.612 177.300 0.140 0.000 1.240 110 P CA -0.069 63.096 63.100 0.108 0.000 0.798 110 P CB 0.777 32.525 31.700 0.081 0.000 0.979 111 Y N 1.906 122.227 120.300 0.035 0.000 2.356 111 Y HA 0.272 4.832 4.550 0.017 0.000 0.334 111 Y C -0.216 175.739 175.900 0.093 0.000 0.958 111 Y CA -0.627 57.499 58.100 0.044 0.000 1.196 111 Y CB 0.679 39.121 38.460 -0.030 0.000 1.137 111 Y HN 0.228 nan 8.280 nan 0.000 0.485 112 N N 7.080 125.757 118.700 -0.039 0.000 2.485 112 N HA 0.052 4.802 4.740 0.018 0.000 0.243 112 N C 0.842 176.217 175.510 -0.224 0.000 0.987 112 N CA -0.341 52.635 53.050 -0.125 0.000 0.940 112 N CB 1.532 39.839 38.487 -0.299 0.000 1.122 112 N HN 0.691 nan 8.380 nan 0.000 0.509 113 K N 3.188 123.555 120.400 -0.056 0.000 2.280 113 K HA -0.172 4.158 4.320 0.018 0.000 0.202 113 K C 0.891 177.409 176.600 -0.136 0.000 1.047 113 K CA 1.438 57.718 56.287 -0.011 0.000 0.942 113 K CB 0.045 32.604 32.500 0.100 0.000 0.739 113 K HN 0.533 nan 8.250 nan 0.000 0.457 114 E N 0.764 120.836 120.200 -0.213 0.000 2.478 114 E HA -0.174 4.187 4.350 0.018 0.000 0.198 114 E C 0.483 176.989 176.600 -0.157 0.000 1.046 114 E CA 0.819 57.108 56.400 -0.185 0.000 0.870 114 E CB -0.647 28.938 29.700 -0.191 0.000 0.818 114 E HN 0.679 nan 8.360 nan 0.000 0.527 115 H N 0.230 119.087 119.070 -0.355 0.000 2.517 115 H HA 0.195 4.762 4.556 0.018 0.000 0.282 115 H C 0.030 174.980 175.328 -0.630 0.000 1.023 115 H CA -0.564 55.176 56.048 -0.514 0.000 1.169 115 H CB 0.550 29.900 29.762 -0.687 0.000 1.454 115 H HN -0.149 nan 8.280 nan 0.000 0.556 116 K N 1.412 121.620 120.400 -0.321 0.000 2.218 116 K HA 0.039 4.369 4.320 0.018 0.000 0.276 116 K C 0.267 176.802 176.600 -0.108 0.000 1.022 116 K CA -0.336 55.830 56.287 -0.202 0.000 0.946 116 K CB 0.877 33.336 32.500 -0.067 0.000 1.000 116 K HN 0.339 nan 8.250 nan 0.000 0.468 117 N N 0.673 119.334 118.700 -0.065 0.000 2.688 117 N HA -0.216 4.535 4.740 0.018 0.000 0.258 117 N C -0.950 174.530 175.510 -0.051 0.000 1.016 117 N CA 0.429 53.455 53.050 -0.039 0.000 0.747 117 N CB -1.375 37.100 38.487 -0.020 0.000 0.895 117 N HN 0.398 nan 8.380 nan 0.000 0.543 118 L N -0.469 120.711 121.223 -0.071 0.000 2.350 118 L HA 0.305 4.656 4.340 0.018 0.000 0.275 118 L C 1.054 177.891 176.870 -0.055 0.000 1.099 118 L CA -0.553 54.245 54.840 -0.070 0.000 0.808 118 L CB 0.673 42.670 42.059 -0.103 0.000 1.149 118 L HN 0.292 nan 8.230 nan 0.000 0.442 119 D N 2.498 122.871 120.400 -0.045 0.000 2.339 119 D HA 0.028 4.678 4.640 0.018 0.000 0.245 119 D C 0.947 177.220 176.300 -0.046 0.000 1.115 119 D CA -0.553 53.424 54.000 -0.038 0.000 0.917 119 D CB 1.246 42.028 40.800 -0.029 0.000 1.192 119 D HN 0.437 nan 8.370 nan 0.000 0.428 120 M N 3.169 122.743 119.600 -0.043 0.000 2.346 120 M HA -0.189 4.302 4.480 0.018 0.000 0.263 120 M C 2.060 178.335 176.300 -0.043 0.000 1.064 120 M CA 1.127 56.398 55.300 -0.049 0.000 1.083 120 M CB -1.151 31.423 32.600 -0.044 0.000 1.399 120 M HN 0.627 nan 8.290 nan 0.000 0.435 121 M N -0.885 118.695 119.600 -0.034 0.000 2.539 121 M HA -0.103 4.388 4.480 0.018 0.000 0.261 121 M C 0.684 176.965 176.300 -0.031 0.000 1.069 121 M CA 1.520 56.804 55.300 -0.028 0.000 1.081 121 M CB -0.586 32.001 32.600 -0.022 0.000 1.412 121 M HN 0.116 nan 8.290 nan 0.000 0.482 122 N N 0.230 118.906 118.700 -0.041 0.000 2.280 122 N HA 0.143 4.893 4.740 0.018 0.000 0.192 122 N C -0.056 175.424 175.510 -0.050 0.000 1.109 122 N CA 0.113 53.135 53.050 -0.046 0.000 0.855 122 N CB 0.235 38.687 38.487 -0.059 0.000 0.974 122 N HN 0.406 nan 8.380 nan 0.000 0.482 123 c N 0.000 118.571 118.600 -0.049 0.000 2.653 123 c HA 0.000 4.581 4.570 0.018 0.000 0.325 123 c CA 0.000 56.302 56.329 -0.045 0.000 1.963 123 c CB 0.000 42.463 42.510 -0.078 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568