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 1oez_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGCTSA GPHFNXXXXX XXXXXXXERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDXXXXX XXXXXXXXXX XSRLACGVIG DATA SEQUENCE IAQ 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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 T N 0.714 115.293 114.554 0.042 0.000 2.969 2 T HA 0.332 4.681 4.350 -0.001 0.000 0.258 2 T C 0.356 175.112 174.700 0.094 0.000 0.962 2 T CA 0.935 63.073 62.100 0.063 0.000 0.903 2 T CB -0.194 68.708 68.868 0.057 0.000 1.177 2 T HN 0.583 nan 8.240 nan 0.000 0.511 3 K N 0.940 121.390 120.400 0.083 0.000 2.464 3 K HA 0.806 5.126 4.320 -0.001 0.000 0.253 3 K C -1.329 175.315 176.600 0.074 0.000 0.933 3 K CA -0.805 55.547 56.287 0.109 0.000 0.801 3 K CB 2.453 35.018 32.500 0.110 0.000 1.271 3 K HN 0.151 nan 8.250 nan 0.000 0.430 4 A N 1.149 124.035 122.820 0.110 0.000 2.569 4 A HA 0.863 5.182 4.320 -0.001 0.000 0.290 4 A C -1.660 176.028 177.584 0.173 0.000 1.136 4 A CA -0.728 51.352 52.037 0.073 0.000 0.710 4 A CB 2.094 21.042 19.000 -0.087 0.000 1.303 4 A HN 0.399 nan 8.150 nan 0.000 0.413 5 V N -1.140 118.853 119.914 0.131 0.000 3.147 5 V HA 0.663 4.783 4.120 -0.001 0.000 0.299 5 V C -1.612 174.551 176.094 0.115 0.000 1.302 5 V CA -0.170 62.199 62.300 0.114 0.000 1.015 5 V CB 1.806 33.633 31.823 0.007 0.000 1.086 5 V HN 1.861 nan 8.190 nan 0.000 0.437 6 C N 4.958 124.322 119.300 0.107 0.000 2.701 6 C HA 0.782 5.242 4.460 -0.001 0.000 0.336 6 C C -0.996 174.014 174.990 0.033 0.000 1.123 6 C CA -0.305 58.765 59.018 0.086 0.000 1.326 6 C CB 0.924 28.768 27.740 0.174 0.000 1.833 6 C HN 0.844 nan 8.230 nan 0.000 0.473 7 V N 7.220 127.143 119.914 0.014 0.000 2.350 7 V HA 0.394 4.513 4.120 -0.001 0.000 0.276 7 V C 0.023 176.120 176.094 0.004 0.000 1.028 7 V CA -0.203 62.097 62.300 0.001 0.000 0.860 7 V CB 1.227 33.045 31.823 -0.007 0.000 0.990 7 V HN 0.742 nan 8.190 nan 0.000 0.453 8 L N 6.154 127.382 121.223 0.007 0.000 2.276 8 L HA 0.584 4.923 4.340 -0.001 0.000 0.286 8 L C 0.106 176.971 176.870 -0.009 0.000 1.061 8 L CA -0.077 54.767 54.840 0.007 0.000 0.807 8 L CB 0.954 43.030 42.059 0.028 0.000 1.177 8 L HN 0.583 nan 8.230 nan 0.000 0.429 9 K N 1.490 121.880 120.400 -0.016 0.000 2.508 9 K HA 0.818 5.137 4.320 -0.001 0.000 0.260 9 K C -0.415 176.168 176.600 -0.029 0.000 0.949 9 K CA -0.717 55.557 56.287 -0.022 0.000 0.834 9 K CB 2.650 35.139 32.500 -0.019 0.000 1.365 9 K HN 0.674 nan 8.250 nan 0.000 0.437 10 G N -0.199 108.584 108.800 -0.029 0.000 2.815 10 G HA2 0.155 4.115 3.960 -0.001 0.000 0.305 10 G HA3 0.155 4.115 3.960 -0.001 0.000 0.305 10 G C -0.671 174.213 174.900 -0.026 0.000 1.277 10 G CA -0.378 44.702 45.100 -0.033 0.000 0.795 10 G HN 0.518 nan 8.290 nan 0.000 0.528 11 D N -0.315 120.070 120.400 -0.025 0.000 2.305 11 D HA 0.150 4.790 4.640 -0.001 0.000 0.206 11 D C 1.501 177.792 176.300 -0.015 0.000 0.974 11 D CA 1.007 54.996 54.000 -0.018 0.000 0.871 11 D CB 0.632 41.422 40.800 -0.016 0.000 0.947 11 D HN 0.402 nan 8.370 nan 0.000 0.516 12 G N 1.000 109.790 108.800 -0.017 0.000 2.890 12 G HA2 0.302 4.261 3.960 -0.001 0.000 0.189 12 G HA3 0.302 4.261 3.960 -0.001 0.000 0.189 12 G C -1.686 173.203 174.900 -0.018 0.000 1.342 12 G CA -0.457 44.635 45.100 -0.014 0.000 1.026 12 G HN -0.086 nan 8.290 nan 0.000 0.579 13 P HA 0.160 nan 4.420 nan 0.000 0.255 13 P C 0.149 177.431 177.300 -0.030 0.000 1.248 13 P CA -0.078 63.009 63.100 -0.021 0.000 0.807 13 P CB 0.288 31.978 31.700 -0.017 0.000 1.150 14 V N 2.782 122.673 119.914 -0.039 0.000 2.485 14 V HA 0.085 4.204 4.120 -0.001 0.000 0.287 14 V C 0.555 176.626 176.094 -0.039 0.000 1.022 14 V CA 0.518 62.787 62.300 -0.052 0.000 1.067 14 V CB -0.266 31.516 31.823 -0.069 0.000 0.967 14 V HN 0.344 nan 8.190 nan 0.000 0.479 15 Q N 4.039 123.816 119.800 -0.038 0.000 2.472 15 Q HA 0.842 5.181 4.340 -0.001 0.000 0.281 15 Q C -0.543 175.441 176.000 -0.027 0.000 0.997 15 Q CA -0.699 55.088 55.803 -0.027 0.000 0.828 15 Q CB 2.651 31.375 28.738 -0.023 0.000 1.443 15 Q HN 0.823 nan 8.270 nan 0.000 0.390 16 G N 0.582 109.370 108.800 -0.019 0.000 2.342 16 G HA2 0.507 4.466 3.960 -0.001 0.000 0.297 16 G HA3 0.507 4.466 3.960 -0.001 0.000 0.297 16 G C -1.897 172.989 174.900 -0.023 0.000 1.313 16 G CA -0.853 44.233 45.100 -0.024 0.000 0.830 16 G HN 0.581 nan 8.290 nan 0.000 0.506 17 I N 0.731 121.275 120.570 -0.043 0.000 2.499 17 I HA 0.456 4.625 4.170 -0.001 0.000 0.288 17 I C -0.860 175.187 176.117 -0.118 0.000 1.048 17 I CA -0.833 60.429 61.300 -0.064 0.000 1.062 17 I CB 2.023 39.981 38.000 -0.070 0.000 1.238 17 I HN 0.188 nan 8.210 nan 0.000 0.426 18 I N 5.115 125.608 120.570 -0.127 0.000 2.433 18 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 18 I C -0.510 175.350 176.117 -0.429 0.000 1.001 18 I CA -0.702 60.437 61.300 -0.269 0.000 1.119 18 I CB 1.688 39.607 38.000 -0.135 0.000 1.289 18 I HN 0.573 nan 8.210 nan 0.000 0.438 19 N N 5.272 123.488 118.700 -0.807 0.000 2.430 19 N HA 0.713 5.452 4.740 -0.001 0.000 0.298 19 N C -1.338 173.583 175.510 -0.982 0.000 1.130 19 N CA -0.342 52.157 53.050 -0.919 0.000 0.894 19 N CB 1.731 39.213 38.487 -1.675 0.000 1.209 19 N HN 0.224 nan 8.380 nan 0.000 0.503 20 F N -0.058 119.694 119.950 -0.330 0.000 2.576 20 F HA 0.486 5.012 4.527 -0.001 0.000 0.313 20 F C -0.035 175.826 175.800 0.102 0.000 1.078 20 F CA -0.791 57.185 58.000 -0.040 0.000 0.921 20 F CB 2.060 41.055 39.000 -0.007 0.000 1.232 20 F HN 0.359 nan 8.300 nan 0.000 0.459 21 E N 2.098 122.563 120.200 0.441 0.000 2.304 21 E HA 0.333 4.682 4.350 -0.001 0.000 0.277 21 E C -1.938 174.810 176.600 0.247 0.000 0.898 21 E CA -0.679 55.930 56.400 0.347 0.000 0.764 21 E CB 2.151 32.112 29.700 0.435 0.000 1.216 21 E HN 0.744 nan 8.360 nan 0.000 0.419 22 Q N 3.306 123.209 119.800 0.171 0.000 2.337 22 Q HA 0.225 4.565 4.340 -0.001 0.000 0.260 22 Q C -0.276 175.778 176.000 0.090 0.000 0.982 22 Q CA -0.424 55.453 55.803 0.124 0.000 0.734 22 Q CB 1.385 30.188 28.738 0.108 0.000 1.272 22 Q HN 0.397 nan 8.270 nan 0.000 0.461 23 K N 2.171 122.616 120.400 0.075 0.000 2.097 23 K HA -0.013 4.307 4.320 -0.001 0.000 0.205 23 K C 0.228 176.854 176.600 0.043 0.000 1.050 23 K CA 1.340 57.660 56.287 0.055 0.000 0.938 23 K CB 0.152 32.676 32.500 0.041 0.000 0.718 23 K HN 0.662 nan 8.250 nan 0.000 0.442 24 E N -1.305 118.920 120.200 0.041 0.000 2.314 24 E HA 0.204 4.554 4.350 -0.001 0.000 0.272 24 E C 0.632 177.251 176.600 0.031 0.000 0.884 24 E CA 0.115 56.534 56.400 0.031 0.000 0.753 24 E CB 1.955 31.669 29.700 0.024 0.000 1.213 24 E HN 0.141 nan 8.360 nan 0.000 0.432 25 S N 2.757 118.472 115.700 0.025 0.000 2.442 25 S HA -0.184 4.285 4.470 -0.001 0.000 0.236 25 S C 1.149 175.759 174.600 0.016 0.000 1.007 25 S CA 1.655 59.869 58.200 0.022 0.000 0.965 25 S CB -0.271 62.939 63.200 0.017 0.000 0.773 25 S HN 0.621 nan 8.310 nan 0.000 0.504 26 N N 2.255 120.962 118.700 0.012 0.000 2.368 26 N HA 0.172 4.912 4.740 -0.001 0.000 0.176 26 N C 1.127 176.644 175.510 0.011 0.000 1.021 26 N CA 0.722 53.774 53.050 0.003 0.000 0.888 26 N CB -1.526 36.960 38.487 -0.002 0.000 0.995 26 N HN 0.444 nan 8.380 nan 0.000 0.437 27 G N 1.550 110.363 108.800 0.022 0.000 2.716 27 G HA2 0.276 4.235 3.960 -0.001 0.000 0.251 27 G HA3 0.276 4.235 3.960 -0.001 0.000 0.251 27 G C -2.266 172.661 174.900 0.046 0.000 1.224 27 G CA -0.665 44.453 45.100 0.031 0.000 0.891 27 G HN 0.183 nan 8.290 nan 0.000 0.561 28 P HA 0.226 nan 4.420 nan 0.000 0.272 28 P C -0.534 176.827 177.300 0.102 0.000 1.240 28 P CA -0.332 62.811 63.100 0.072 0.000 0.791 28 P CB 1.048 32.786 31.700 0.064 0.000 0.978 29 V N 2.202 122.197 119.914 0.135 0.000 2.398 29 V HA 0.234 4.353 4.120 -0.001 0.000 0.286 29 V C 0.705 176.928 176.094 0.213 0.000 1.026 29 V CA -0.558 61.857 62.300 0.192 0.000 0.868 29 V CB 0.887 32.854 31.823 0.240 0.000 0.982 29 V HN 0.412 nan 8.190 nan 0.000 0.443 30 K N 3.459 124.004 120.400 0.241 0.000 2.276 30 K HA 0.611 4.930 4.320 -0.001 0.000 0.283 30 K C -0.994 175.830 176.600 0.373 0.000 1.044 30 K CA -0.361 56.084 56.287 0.262 0.000 0.944 30 K CB 1.691 34.310 32.500 0.198 0.000 1.012 30 K HN 0.460 nan 8.250 nan 0.000 0.472 31 V N 4.100 124.188 119.914 0.289 0.000 2.531 31 V HA 0.526 4.645 4.120 -0.001 0.000 0.301 31 V C -1.040 175.196 176.094 0.238 0.000 1.034 31 V CA -0.826 61.524 62.300 0.084 0.000 0.865 31 V CB 0.719 32.541 31.823 -0.003 0.000 0.995 31 V HN 0.958 nan 8.190 nan 0.000 0.424 32 W N 3.547 124.739 121.300 -0.179 0.000 3.146 32 W HA 0.923 5.583 4.660 -0.001 0.000 0.319 32 W C -0.199 176.252 176.519 -0.115 0.000 1.258 32 W CA -0.034 57.243 57.345 -0.113 0.000 1.189 32 W CB 1.198 30.617 29.460 -0.069 0.000 1.412 32 W HN 1.013 nan 8.180 nan 0.000 0.567 33 G N 0.454 109.256 108.800 0.005 0.000 2.404 33 G HA2 0.460 4.420 3.960 -0.001 0.000 0.253 33 G HA3 0.460 4.420 3.960 -0.001 0.000 0.253 33 G C -1.554 173.327 174.900 -0.031 0.000 1.253 33 G CA -0.185 44.855 45.100 -0.098 0.000 0.917 33 G HN 1.240 nan 8.290 nan 0.000 0.480 34 S N -0.883 114.783 115.700 -0.058 0.000 2.546 34 S HA 0.754 5.224 4.470 -0.001 0.000 0.272 34 S C -1.236 173.327 174.600 -0.061 0.000 1.140 34 S CA -0.670 57.500 58.200 -0.050 0.000 0.920 34 S CB 1.019 64.205 63.200 -0.023 0.000 1.083 34 S HN 0.759 nan 8.310 nan 0.000 0.476 35 I N 4.421 124.946 120.570 -0.075 0.000 2.545 35 I HA 0.506 4.675 4.170 -0.001 0.000 0.292 35 I C -0.229 175.847 176.117 -0.068 0.000 1.040 35 I CA -0.835 60.423 61.300 -0.071 0.000 1.068 35 I CB 2.215 40.160 38.000 -0.092 0.000 1.251 35 I HN 0.677 nan 8.210 nan 0.000 0.424 36 K N 2.815 123.182 120.400 -0.056 0.000 2.313 36 K HA 0.829 5.149 4.320 -0.001 0.000 0.235 36 K C 0.544 177.110 176.600 -0.058 0.000 1.035 36 K CA -0.408 55.849 56.287 -0.050 0.000 0.868 36 K CB 1.842 34.322 32.500 -0.033 0.000 1.232 36 K HN 0.735 nan 8.250 nan 0.000 0.459 37 G N 0.099 108.870 108.800 -0.048 0.000 2.136 37 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.242 37 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.242 37 G C -0.385 174.476 174.900 -0.066 0.000 0.989 37 G CA 0.291 45.363 45.100 -0.046 0.000 0.682 37 G HN 0.337 nan 8.290 nan 0.000 0.522 38 L N 1.060 122.229 121.223 -0.090 0.000 2.344 38 L HA 0.661 5.001 4.340 -0.001 0.000 0.272 38 L C 1.339 178.210 176.870 0.001 0.000 1.035 38 L CA -0.483 54.268 54.840 -0.149 0.000 0.807 38 L CB 1.541 43.401 42.059 -0.332 0.000 1.237 38 L HN 0.310 nan 8.230 nan 0.000 0.442 39 T N -1.803 112.827 114.554 0.126 0.000 2.919 39 T HA 0.111 4.460 4.350 -0.001 0.000 0.302 39 T C 0.049 174.887 174.700 0.230 0.000 1.031 39 T CA -0.740 61.464 62.100 0.175 0.000 1.127 39 T CB 0.881 69.854 68.868 0.175 0.000 0.952 39 T HN 0.655 nan 8.240 nan 0.000 0.540 40 E N 1.537 121.804 120.200 0.111 0.000 2.608 40 E HA 0.330 4.679 4.350 -0.001 0.000 0.259 40 E C 0.789 177.432 176.600 0.071 0.000 0.951 40 E CA 0.905 57.353 56.400 0.081 0.000 0.945 40 E CB -0.634 29.091 29.700 0.041 0.000 0.916 40 E HN 1.170 nan 8.360 nan 0.000 0.477 41 G N 2.338 111.176 108.800 0.063 0.000 2.362 41 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.517 41 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.517 41 G C -1.441 173.459 174.900 -0.000 0.000 1.256 41 G CA -0.597 44.506 45.100 0.005 0.000 1.027 41 G HN 0.463 nan 8.290 nan 0.000 0.491 42 L N 2.009 123.179 121.223 -0.088 0.000 2.380 42 L HA 0.538 4.878 4.340 -0.001 0.000 0.273 42 L C 0.575 177.288 176.870 -0.261 0.000 1.138 42 L CA -0.090 54.702 54.840 -0.081 0.000 0.832 42 L CB 0.502 42.526 42.059 -0.058 0.000 1.124 42 L HN 0.604 nan 8.230 nan 0.000 0.454 43 H N 1.391 120.481 119.070 0.035 0.000 2.679 43 H HA 0.350 4.906 4.556 -0.001 0.000 0.360 43 H C 0.084 175.482 175.328 0.116 0.000 1.105 43 H CA -0.794 55.300 56.048 0.077 0.000 1.196 43 H CB 1.915 31.724 29.762 0.078 0.000 1.636 43 H HN 0.723 nan 8.280 nan 0.000 0.531 44 G N 1.673 110.622 108.800 0.248 0.000 2.305 44 G HA2 0.160 4.119 3.960 -0.001 0.000 0.243 44 G HA3 0.160 4.119 3.960 -0.001 0.000 0.243 44 G C -0.959 174.171 174.900 0.382 0.000 1.288 44 G CA 0.160 45.383 45.100 0.204 0.000 0.901 44 G HN 0.336 nan 8.290 nan 0.000 0.516 45 F N 3.278 123.300 119.950 0.120 0.000 2.553 45 F HA 0.617 5.143 4.527 -0.001 0.000 0.335 45 F C 0.150 176.016 175.800 0.109 0.000 1.148 45 F CA -1.238 56.846 58.000 0.141 0.000 0.963 45 F CB 1.302 40.360 39.000 0.097 0.000 1.217 45 F HN 0.453 nan 8.300 nan 0.000 0.441 46 R N 4.016 124.509 120.500 -0.012 0.000 2.668 46 R HA 0.637 4.976 4.340 -0.001 0.000 0.272 46 R C -1.787 174.525 176.300 0.019 0.000 1.019 46 R CA -1.229 54.835 56.100 -0.059 0.000 0.894 46 R CB 2.546 32.778 30.300 -0.112 0.000 1.228 46 R HN 0.298 nan 8.270 nan 0.000 0.460 47 V N 3.002 122.908 119.914 -0.013 0.000 2.407 47 V HA 0.268 4.388 4.120 -0.001 0.000 0.278 47 V C 0.130 176.281 176.094 0.095 0.000 1.037 47 V CA -0.317 62.014 62.300 0.051 0.000 0.900 47 V CB 1.012 32.858 31.823 0.040 0.000 0.983 47 V HN 0.601 nan 8.190 nan 0.000 0.459 48 H N 2.532 121.588 119.070 -0.023 0.000 2.567 48 H HA 0.261 4.816 4.556 -0.001 0.000 0.345 48 H C 0.760 176.006 175.328 -0.137 0.000 1.169 48 H CA -0.518 55.526 56.048 -0.007 0.000 1.227 48 H CB 2.398 32.176 29.762 0.028 0.000 1.607 48 H HN 0.756 nan 8.280 nan 0.000 0.534 49 E N 1.883 121.996 120.200 -0.145 0.000 2.085 49 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 49 E C -0.471 175.749 176.600 -0.633 0.000 0.994 49 E CA 1.240 57.339 56.400 -0.502 0.000 0.801 49 E CB 0.235 29.430 29.700 -0.842 0.000 0.743 49 E HN 0.238 nan 8.360 nan 0.000 0.453 50 F N -0.759 119.192 119.950 0.002 0.000 2.443 50 F HA 0.414 4.940 4.527 -0.001 0.000 0.335 50 F C 0.954 176.726 175.800 -0.047 0.000 1.104 50 F CA -0.787 57.194 58.000 -0.032 0.000 1.013 50 F CB 1.754 40.748 39.000 -0.011 0.000 1.136 50 F HN -0.151 nan 8.300 nan 0.000 0.470 51 G N 1.255 110.121 108.800 0.109 0.000 3.581 51 G HA2 0.085 4.044 3.960 -0.001 0.000 0.255 51 G HA3 0.085 4.044 3.960 -0.001 0.000 0.255 51 G C -0.738 174.188 174.900 0.043 0.000 1.121 51 G CA -0.126 44.992 45.100 0.031 0.000 1.739 51 G HN 0.508 nan 8.290 nan 0.000 0.646 52 D N 0.179 120.626 120.400 0.077 0.000 2.441 52 D HA 0.167 4.807 4.640 -0.001 0.000 0.231 52 D C 0.191 176.501 176.300 0.018 0.000 1.073 52 D CA -0.561 53.460 54.000 0.035 0.000 0.850 52 D CB 0.446 41.260 40.800 0.023 0.000 1.062 52 D HN 0.225 nan 8.370 nan 0.000 0.524 53 N N 1.934 120.632 118.700 -0.003 0.000 2.401 53 N HA 0.004 4.743 4.740 -0.001 0.000 0.264 53 N C 1.198 176.698 175.510 -0.017 0.000 1.238 53 N CA -0.031 53.011 53.050 -0.013 0.000 0.889 53 N CB 0.851 39.326 38.487 -0.020 0.000 1.196 53 N HN 0.392 nan 8.380 nan 0.000 0.511 54 T N -2.219 112.324 114.554 -0.018 0.000 2.833 54 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 54 T C 1.371 176.060 174.700 -0.019 0.000 1.054 54 T CA 0.833 62.920 62.100 -0.021 0.000 1.135 54 T CB -0.011 68.841 68.868 -0.026 0.000 0.869 54 T HN 0.141 nan 8.240 nan 0.000 0.466 55 A N 0.689 123.498 122.820 -0.018 0.000 2.911 55 A HA 0.735 5.055 4.320 -0.001 0.000 0.304 55 A C 1.243 178.815 177.584 -0.019 0.000 1.144 55 A CA 0.014 52.041 52.037 -0.017 0.000 0.988 55 A CB -0.887 18.105 19.000 -0.014 0.000 1.141 55 A HN 1.125 nan 8.150 nan 0.000 0.552 56 G N -0.700 108.086 108.800 -0.023 0.000 2.552 56 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.265 56 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.265 56 G C 1.040 175.915 174.900 -0.041 0.000 1.234 56 G CA 0.030 45.111 45.100 -0.031 0.000 0.944 56 G HN 0.874 nan 8.290 nan 0.000 0.568 57 C N 0.259 119.522 119.300 -0.062 0.000 2.432 57 C HA 0.099 4.558 4.460 -0.001 0.000 0.282 57 C C 3.129 178.071 174.990 -0.080 0.000 1.388 57 C CA 1.819 60.777 59.018 -0.100 0.000 1.777 57 C CB -1.682 25.967 27.740 -0.151 0.000 1.882 57 C HN 0.851 nan 8.230 nan 0.000 0.520 58 T N 1.820 116.349 114.554 -0.040 0.000 2.788 58 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 58 T C 1.867 176.582 174.700 0.024 0.000 1.044 58 T CA 2.007 64.104 62.100 -0.006 0.000 1.139 58 T CB -0.383 68.485 68.868 0.000 0.000 0.867 58 T HN 0.778 nan 8.240 nan 0.000 0.454 59 S N 1.373 117.083 115.700 0.018 0.000 2.607 59 S HA 0.320 4.789 4.470 -0.001 0.000 0.224 59 S C 2.135 176.803 174.600 0.112 0.000 0.969 59 S CA 0.363 58.587 58.200 0.042 0.000 0.927 59 S CB -0.311 62.892 63.200 0.006 0.000 0.772 59 S HN 0.499 nan 8.310 nan 0.000 0.533 60 A N 1.516 124.391 122.820 0.092 0.000 2.168 60 A HA 0.488 4.807 4.320 -0.001 0.000 0.215 60 A C 1.623 179.377 177.584 0.284 0.000 1.152 60 A CA 0.715 52.839 52.037 0.145 0.000 0.716 60 A CB -1.257 17.734 19.000 -0.014 0.000 0.794 60 A HN 1.336 nan 8.150 nan 0.000 0.465 61 G N -0.794 108.179 108.800 0.289 0.000 2.593 61 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.237 61 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.237 61 G C -2.591 172.481 174.900 0.286 0.000 1.312 61 G CA -0.168 45.131 45.100 0.331 0.000 0.896 61 G HN 0.523 nan 8.290 nan 0.000 0.574 62 P HA 0.315 nan 4.420 nan 0.000 0.279 62 P C -0.172 177.046 177.300 -0.136 0.000 1.276 62 P CA -0.494 62.594 63.100 -0.020 0.000 0.801 62 P CB 0.262 31.885 31.700 -0.127 0.000 1.127 63 H N -0.622 118.147 119.070 -0.501 0.000 3.034 63 H HA -0.023 4.533 4.556 -0.001 0.000 0.324 63 H C 0.071 175.169 175.328 -0.384 0.000 1.015 63 H CA -0.534 55.141 56.048 -0.622 0.000 1.429 63 H CB -0.102 29.209 29.762 -0.753 0.000 1.429 63 H HN 0.301 nan 8.280 nan 0.000 0.585 64 F N 2.999 122.795 119.950 -0.257 0.000 2.541 64 F HA 0.279 4.805 4.527 -0.001 0.000 0.378 64 F C 0.206 175.918 175.800 -0.148 0.000 1.068 64 F CA 0.091 57.960 58.000 -0.218 0.000 1.199 64 F CB -0.710 38.176 39.000 -0.190 0.000 1.091 64 F HN 0.815 nan 8.300 nan 0.000 0.555 79 R N 1.393 121.744 120.500 -0.248 0.000 2.912 79 R HA -0.090 4.249 4.340 -0.001 0.000 0.308 79 R C -0.915 175.108 176.300 -0.461 0.000 0.787 79 R CA 0.948 56.886 56.100 -0.270 0.000 1.117 79 R CB -0.426 29.792 30.300 -0.138 0.000 0.893 79 R HN 0.283 nan 8.270 nan 0.000 0.401 80 H N 1.102 120.144 119.070 -0.047 0.000 2.651 80 H HA 0.130 4.686 4.556 -0.001 0.000 0.353 80 H C 1.197 176.426 175.328 -0.165 0.000 1.178 80 H CA -0.933 55.048 56.048 -0.110 0.000 1.224 80 H CB 1.532 31.253 29.762 -0.068 0.000 1.702 80 H HN 0.189 nan 8.280 nan 0.000 0.550 81 V N 1.250 121.062 119.914 -0.170 0.000 2.332 81 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 81 V C 2.221 178.241 176.094 -0.123 0.000 1.055 81 V CA 2.546 64.692 62.300 -0.256 0.000 1.038 81 V CB -0.754 30.672 31.823 -0.662 0.000 0.651 81 V HN 1.075 nan 8.190 nan 0.000 0.450 82 G N -0.732 108.010 108.800 -0.096 0.000 2.848 82 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.208 82 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.208 82 G C 0.257 175.129 174.900 -0.046 0.000 1.152 82 G CA -0.034 45.091 45.100 0.042 0.000 0.789 82 G HN 0.471 nan 8.290 nan 0.000 0.531 83 D N 1.178 121.546 120.400 -0.054 0.000 2.455 83 D HA 0.134 4.774 4.640 -0.001 0.000 0.234 83 D C 1.168 177.465 176.300 -0.006 0.000 1.224 83 D CA -0.330 53.625 54.000 -0.075 0.000 0.999 83 D CB 1.316 42.088 40.800 -0.046 0.000 1.072 83 D HN -0.084 nan 8.370 nan 0.000 0.514 84 L N 1.263 122.498 121.223 0.020 0.000 2.291 84 L HA 0.096 4.435 4.340 -0.001 0.000 0.214 84 L C 1.771 178.730 176.870 0.147 0.000 1.120 84 L CA 0.858 55.761 54.840 0.106 0.000 0.799 84 L CB -1.179 40.965 42.059 0.140 0.000 0.925 84 L HN 0.619 nan 8.230 nan 0.000 0.446 85 G N -1.401 107.473 108.800 0.123 0.000 2.395 85 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.201 85 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.201 85 G C -0.460 174.529 174.900 0.148 0.000 1.206 85 G CA -0.462 44.704 45.100 0.109 0.000 1.210 85 G HN 0.137 nan 8.290 nan 0.000 0.557 86 N N -0.000 118.771 118.700 0.118 0.000 2.292 86 N HA 0.668 5.408 4.740 -0.001 0.000 0.303 86 N C 0.035 175.567 175.510 0.037 0.000 1.140 86 N CA 0.249 53.361 53.050 0.104 0.000 0.788 86 N CB 2.282 40.803 38.487 0.057 0.000 1.361 86 N HN 1.268 nan 8.380 nan 0.000 0.489 87 V N -1.488 118.415 119.914 -0.019 0.000 2.850 87 V HA 0.721 4.840 4.120 -0.001 0.000 0.315 87 V C 0.064 176.151 176.094 -0.012 0.000 1.064 87 V CA -0.402 61.817 62.300 -0.136 0.000 0.979 87 V CB 1.580 33.170 31.823 -0.388 0.000 1.039 87 V HN 0.559 nan 8.190 nan 0.000 0.452 88 T N 2.946 117.485 114.554 -0.025 0.000 2.791 88 T HA 0.740 5.090 4.350 -0.001 0.000 0.288 88 T C 0.009 174.722 174.700 0.020 0.000 0.999 88 T CA 0.110 62.222 62.100 0.020 0.000 0.952 88 T CB 1.101 69.969 68.868 0.001 0.000 0.938 88 T HN 1.303 nan 8.240 nan 0.000 0.444 89 A N 3.599 126.463 122.820 0.074 0.000 2.328 89 A HA 0.602 4.921 4.320 -0.001 0.000 0.284 89 A C 0.434 178.038 177.584 0.035 0.000 1.160 89 A CA -0.840 51.223 52.037 0.044 0.000 0.818 89 A CB 0.179 19.224 19.000 0.075 0.000 1.087 89 A HN 0.873 nan 8.150 nan 0.000 0.504 90 D N 1.416 121.824 120.400 0.013 0.000 2.440 90 D HA 0.092 4.731 4.640 -0.001 0.000 0.269 90 D C 1.039 177.348 176.300 0.014 0.000 1.249 90 D CA -0.132 53.875 54.000 0.011 0.000 1.055 90 D CB 0.343 41.145 40.800 0.003 0.000 1.104 90 D HN 0.518 nan 8.370 nan 0.000 0.561 91 K N -1.262 119.144 120.400 0.010 0.000 2.515 91 K HA -0.069 4.250 4.320 -0.001 0.000 0.196 91 K C -0.048 176.557 176.600 0.009 0.000 1.038 91 K CA 0.824 57.118 56.287 0.011 0.000 0.967 91 K CB -0.119 32.386 32.500 0.008 0.000 0.780 91 K HN 0.245 nan 8.250 nan 0.000 0.483 92 D N 0.476 120.879 120.400 0.006 0.000 2.369 92 D HA 0.072 4.711 4.640 -0.001 0.000 0.211 92 D C 0.810 177.110 176.300 0.000 0.000 1.077 92 D CA 0.718 54.719 54.000 0.002 0.000 0.842 92 D CB 0.979 41.778 40.800 -0.001 0.000 0.947 92 D HN 0.482 nan 8.370 nan 0.000 0.509 93 G N 0.824 109.627 108.800 0.004 0.000 2.141 93 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.242 93 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.242 93 G C 0.213 175.100 174.900 -0.020 0.000 0.982 93 G CA 0.074 45.173 45.100 -0.001 0.000 0.662 93 G HN 0.242 nan 8.290 nan 0.000 0.527 94 V N 0.682 120.586 119.914 -0.017 0.000 2.398 94 V HA 0.785 4.904 4.120 -0.001 0.000 0.286 94 V C 0.573 176.648 176.094 -0.032 0.000 1.026 94 V CA -0.218 62.065 62.300 -0.029 0.000 0.868 94 V CB 1.648 33.459 31.823 -0.021 0.000 0.982 94 V HN 1.147 nan 8.190 nan 0.000 0.443 95 A N 3.528 126.315 122.820 -0.056 0.000 2.256 95 A HA 0.584 4.904 4.320 -0.001 0.000 0.317 95 A C -0.423 177.113 177.584 -0.080 0.000 1.318 95 A CA -0.559 51.435 52.037 -0.071 0.000 0.894 95 A CB 0.156 19.089 19.000 -0.112 0.000 1.165 95 A HN 0.746 nan 8.150 nan 0.000 0.525 96 D N 2.183 122.550 120.400 -0.055 0.000 2.295 96 D HA 0.384 5.024 4.640 -0.001 0.000 0.248 96 D C -0.315 175.953 176.300 -0.053 0.000 1.154 96 D CA 0.308 54.286 54.000 -0.038 0.000 0.857 96 D CB 1.659 42.452 40.800 -0.011 0.000 1.117 96 D HN 0.201 nan 8.370 nan 0.000 0.468 97 V N 1.865 121.744 119.914 -0.059 0.000 2.427 97 V HA 0.494 4.614 4.120 -0.001 0.000 0.286 97 V C 0.299 176.414 176.094 0.034 0.000 1.034 97 V CA -0.476 61.777 62.300 -0.079 0.000 0.893 97 V CB 1.676 33.382 31.823 -0.196 0.000 0.982 97 V HN 0.490 nan 8.190 nan 0.000 0.452 98 S N 6.073 121.796 115.700 0.037 0.000 2.737 98 S HA 0.722 5.191 4.470 -0.001 0.000 0.269 98 S C -0.966 173.677 174.600 0.071 0.000 1.150 98 S CA -0.561 57.689 58.200 0.084 0.000 1.077 98 S CB 0.443 63.669 63.200 0.044 0.000 1.075 98 S HN 0.813 nan 8.310 nan 0.000 0.476 99 I N 0.918 121.553 120.570 0.110 0.000 3.102 99 I HA 0.711 4.880 4.170 -0.001 0.000 0.310 99 I C -1.377 174.811 176.117 0.117 0.000 1.246 99 I CA -0.947 60.414 61.300 0.102 0.000 0.979 99 I CB 2.272 40.344 38.000 0.119 0.000 1.267 99 I HN 0.588 nan 8.210 nan 0.000 0.451 100 E N 2.669 122.928 120.200 0.097 0.000 2.191 100 E HA 0.334 4.683 4.350 -0.001 0.000 0.263 100 E C -1.816 174.845 176.600 0.102 0.000 0.881 100 E CA -0.533 55.926 56.400 0.098 0.000 0.757 100 E CB 1.555 31.293 29.700 0.063 0.000 1.147 100 E HN 0.661 nan 8.360 nan 0.000 0.414 101 D N 2.840 123.313 120.400 0.123 0.000 2.593 101 D HA 0.199 4.838 4.640 -0.001 0.000 0.251 101 D C -0.547 175.816 176.300 0.105 0.000 1.140 101 D CA -0.467 53.603 54.000 0.117 0.000 0.855 101 D CB 1.885 42.774 40.800 0.150 0.000 1.267 101 D HN 0.367 nan 8.370 nan 0.000 0.532 102 S N 1.954 117.702 115.700 0.080 0.000 2.597 102 S HA 0.077 4.546 4.470 -0.001 0.000 0.224 102 S C 1.567 176.207 174.600 0.067 0.000 0.955 102 S CA -0.299 57.941 58.200 0.065 0.000 0.933 102 S CB 0.806 64.031 63.200 0.042 0.000 0.788 102 S HN 0.401 nan 8.310 nan 0.000 0.488 103 V N 1.851 121.820 119.914 0.092 0.000 2.581 103 V HA 0.217 4.337 4.120 -0.001 0.000 0.240 103 V C 1.069 177.277 176.094 0.190 0.000 1.054 103 V CA 0.375 62.747 62.300 0.119 0.000 1.076 103 V CB -0.243 31.636 31.823 0.093 0.000 0.748 103 V HN 0.564 nan 8.190 nan 0.000 0.474 104 I N -1.304 119.367 120.570 0.168 0.000 3.138 104 I HA 0.531 4.700 4.170 -0.001 0.000 0.288 104 I C 0.150 176.371 176.117 0.172 0.000 1.148 104 I CA 0.339 61.759 61.300 0.200 0.000 1.315 104 I CB 0.983 39.089 38.000 0.177 0.000 1.426 104 I HN 0.135 nan 8.210 nan 0.000 0.615 105 S N 1.603 117.403 115.700 0.166 0.000 2.607 105 S HA 0.561 5.031 4.470 -0.001 0.000 0.273 105 S C -0.033 174.599 174.600 0.053 0.000 1.148 105 S CA -0.893 57.372 58.200 0.109 0.000 0.833 105 S CB 1.672 64.938 63.200 0.109 0.000 1.130 105 S HN 0.703 nan 8.310 nan 0.000 0.470 106 L N 2.054 123.297 121.223 0.032 0.000 2.640 106 L HA 0.347 4.686 4.340 -0.001 0.000 0.230 106 L C 0.483 177.350 176.870 -0.005 0.000 1.123 106 L CA -0.019 54.812 54.840 -0.015 0.000 0.900 106 L CB 0.228 42.285 42.059 -0.002 0.000 1.146 106 L HN 0.678 nan 8.230 nan 0.000 0.484 107 S N -1.601 114.112 115.700 0.022 0.000 2.685 107 S HA 0.852 5.321 4.470 -0.001 0.000 0.282 107 S C 0.013 174.639 174.600 0.043 0.000 1.159 107 S CA -0.172 58.041 58.200 0.022 0.000 0.833 107 S CB 2.228 65.439 63.200 0.018 0.000 1.151 107 S HN 0.276 nan 8.310 nan 0.000 0.485 108 G N 1.064 109.888 108.800 0.041 0.000 2.693 108 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.226 108 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.226 108 G C -0.107 174.855 174.900 0.103 0.000 1.354 108 G CA 0.361 45.495 45.100 0.056 0.000 0.873 108 G HN 0.757 nan 8.290 nan 0.000 0.562 109 D N -0.310 120.171 120.400 0.135 0.000 2.144 109 D HA -0.053 4.586 4.640 -0.001 0.000 0.199 109 D C 1.637 178.156 176.300 0.365 0.000 0.984 109 D CA 1.588 55.720 54.000 0.219 0.000 0.834 109 D CB -0.239 40.701 40.800 0.234 0.000 0.955 109 D HN 0.642 nan 8.370 nan 0.000 0.465 110 H N -0.500 118.644 119.070 0.123 0.000 2.592 110 H HA 0.141 4.697 4.556 -0.001 0.000 0.291 110 H C 0.349 175.829 175.328 0.252 0.000 1.052 110 H CA -0.739 55.431 56.048 0.204 0.000 1.175 110 H CB 0.026 29.840 29.762 0.088 0.000 1.378 110 H HN 0.042 nan 8.280 nan 0.000 0.576 111 C N 2.254 121.700 119.300 0.243 0.000 2.634 111 C HA 0.017 4.476 4.460 -0.001 0.000 0.418 111 C C 2.061 176.979 174.990 -0.119 0.000 1.373 111 C CA -0.234 58.821 59.018 0.061 0.000 1.756 111 C CB -1.280 26.462 27.740 0.004 0.000 2.589 111 C HN 0.685 nan 8.230 nan 0.000 0.602 112 I N 4.987 125.448 120.570 -0.182 0.000 3.956 112 I HA 0.331 4.501 4.170 -0.001 0.000 0.333 112 I C 0.268 176.171 176.117 -0.357 0.000 1.302 112 I CA -0.219 60.857 61.300 -0.373 0.000 1.122 112 I CB -0.394 37.424 38.000 -0.304 0.000 1.013 112 I HN 0.343 nan 8.210 nan 0.000 0.405 113 I N 3.708 124.118 120.570 -0.265 0.000 2.683 113 I HA 0.126 4.295 4.170 -0.001 0.000 0.286 113 I C 1.566 177.567 176.117 -0.192 0.000 1.175 113 I CA 1.261 62.430 61.300 -0.219 0.000 1.429 113 I CB -0.206 37.708 38.000 -0.143 0.000 1.371 113 I HN 0.606 nan 8.210 nan 0.000 0.569 114 G N 6.089 114.791 108.800 -0.164 0.000 2.159 114 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.256 114 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.256 114 G C 0.603 175.420 174.900 -0.137 0.000 0.977 114 G CA -0.068 44.959 45.100 -0.122 0.000 0.652 114 G HN 0.602 nan 8.290 nan 0.000 0.531 115 R N -0.691 119.685 120.500 -0.207 0.000 2.843 115 R HA 0.712 5.051 4.340 -0.001 0.000 0.232 115 R C -0.453 175.762 176.300 -0.140 0.000 1.305 115 R CA -0.336 55.635 56.100 -0.216 0.000 1.096 115 R CB 0.645 30.698 30.300 -0.412 0.000 1.455 115 R HN 0.120 nan 8.270 nan 0.000 0.520 116 T N 1.556 116.055 114.554 -0.092 0.000 2.797 116 T HA 0.314 4.664 4.350 -0.001 0.000 0.279 116 T C -0.941 173.741 174.700 -0.029 0.000 0.991 116 T CA -0.607 61.463 62.100 -0.050 0.000 0.979 116 T CB 1.206 70.056 68.868 -0.029 0.000 0.943 116 T HN 0.142 nan 8.240 nan 0.000 0.444 117 L N 4.951 126.153 121.223 -0.034 0.000 2.292 117 L HA 0.695 5.035 4.340 -0.001 0.000 0.284 117 L C -0.943 175.908 176.870 -0.032 0.000 1.065 117 L CA -0.171 54.648 54.840 -0.034 0.000 0.806 117 L CB 0.861 42.919 42.059 -0.002 0.000 1.175 117 L HN 0.433 nan 8.230 nan 0.000 0.431 118 V N 5.501 125.410 119.914 -0.007 0.000 2.656 118 V HA 0.498 4.618 4.120 -0.001 0.000 0.307 118 V C -0.626 175.540 176.094 0.121 0.000 1.051 118 V CA -0.828 61.449 62.300 -0.039 0.000 0.893 118 V CB 2.010 33.686 31.823 -0.245 0.000 0.999 118 V HN 0.566 nan 8.190 nan 0.000 0.426 119 V N 4.720 124.695 119.914 0.101 0.000 2.435 119 V HA 0.564 4.684 4.120 -0.001 0.000 0.290 119 V C -0.399 175.754 176.094 0.098 0.000 1.030 119 V CA -0.132 62.306 62.300 0.229 0.000 0.881 119 V CB 1.225 33.164 31.823 0.194 0.000 0.983 119 V HN 0.915 nan 8.190 nan 0.000 0.445 120 H N 3.887 123.069 119.070 0.187 0.000 2.533 120 H HA 0.290 4.846 4.556 -0.001 0.000 0.343 120 H C 0.530 176.017 175.328 0.264 0.000 1.160 120 H CA -0.114 56.042 56.048 0.181 0.000 1.218 120 H CB 2.235 32.105 29.762 0.180 0.000 1.566 120 H HN 0.843 nan 8.280 nan 0.000 0.522 121 E N 1.425 121.816 120.200 0.317 0.000 2.110 121 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 121 E C -0.246 176.491 176.600 0.229 0.000 0.988 121 E CA 1.253 57.829 56.400 0.293 0.000 0.804 121 E CB 0.366 30.167 29.700 0.168 0.000 0.745 121 E HN 0.280 nan 8.360 nan 0.000 0.458 122 K N -0.273 120.233 120.400 0.175 0.000 2.166 122 K HA 0.478 4.798 4.320 -0.001 0.000 0.245 122 K C -0.889 175.729 176.600 0.030 0.000 0.967 122 K CA -0.231 56.087 56.287 0.051 0.000 0.863 122 K CB 1.798 34.336 32.500 0.064 0.000 1.107 122 K HN 0.144 nan 8.250 nan 0.000 0.436 123 A N 1.153 123.949 122.820 -0.040 0.000 2.425 123 A HA 0.069 4.388 4.320 -0.001 0.000 0.242 123 A C -0.304 177.284 177.584 0.007 0.000 1.077 123 A CA -0.008 52.016 52.037 -0.022 0.000 0.781 123 A CB 0.032 19.005 19.000 -0.045 0.000 1.020 123 A HN 0.706 nan 8.150 nan 0.000 0.494 124 D N 1.101 121.510 120.400 0.015 0.000 2.317 124 D HA 0.349 4.989 4.640 -0.001 0.000 0.252 124 D C -0.618 175.687 176.300 0.009 0.000 1.174 124 D CA -0.087 53.917 54.000 0.006 0.000 0.866 124 D CB 0.617 41.422 40.800 0.009 0.000 1.127 124 D HN 0.586 nan 8.370 nan 0.000 0.467 143 R N 4.178 124.622 120.500 -0.095 0.000 2.220 143 R HA 0.364 4.703 4.340 -0.001 0.000 0.340 143 R C 0.976 177.192 176.300 -0.141 0.000 1.076 143 R CA -0.314 55.629 56.100 -0.263 0.000 0.920 143 R CB 0.278 30.395 30.300 -0.306 0.000 1.062 143 R HN 0.560 nan 8.270 nan 0.000 0.469 144 L N 1.413 122.571 121.223 -0.108 0.000 2.131 144 L HA 0.127 4.467 4.340 -0.001 0.000 0.206 144 L C 0.921 177.751 176.870 -0.066 0.000 1.087 144 L CA 0.717 55.523 54.840 -0.057 0.000 0.767 144 L CB -0.058 41.979 42.059 -0.036 0.000 0.917 144 L HN 0.629 nan 8.230 nan 0.000 0.441 145 A N -1.235 121.538 122.820 -0.080 0.000 2.610 145 A HA 0.625 4.945 4.320 -0.001 0.000 0.291 145 A C -1.165 176.378 177.584 -0.069 0.000 1.086 145 A CA -0.393 51.608 52.037 -0.061 0.000 0.677 145 A CB 1.353 20.331 19.000 -0.037 0.000 1.278 145 A HN 0.250 nan 8.150 nan 0.000 0.414 146 C N -1.276 117.991 119.300 -0.055 0.000 3.295 146 C HA 1.047 5.506 4.460 -0.001 0.000 0.341 146 C C 0.016 174.987 174.990 -0.032 0.000 1.418 146 C CA 0.005 58.990 59.018 -0.055 0.000 1.240 146 C CB 1.153 28.830 27.740 -0.105 0.000 1.562 146 C HN 2.626 nan 8.230 nan 0.000 0.457 147 G N -0.183 108.601 108.800 -0.026 0.000 2.632 147 G HA2 0.610 4.569 3.960 -0.001 0.000 0.292 147 G HA3 0.610 4.569 3.960 -0.001 0.000 0.292 147 G C -1.782 173.105 174.900 -0.022 0.000 1.465 147 G CA -0.366 44.724 45.100 -0.017 0.000 0.824 147 G HN 1.360 nan 8.290 nan 0.000 0.509 148 V N 1.221 121.120 119.914 -0.026 0.000 2.546 148 V HA 0.353 4.473 4.120 -0.001 0.000 0.284 148 V C 0.500 176.565 176.094 -0.048 0.000 1.050 148 V CA -0.405 61.870 62.300 -0.041 0.000 0.981 148 V CB 1.398 33.199 31.823 -0.036 0.000 0.990 148 V HN 0.556 nan 8.190 nan 0.000 0.474 149 I N 4.215 124.732 120.570 -0.089 0.000 2.379 149 I HA 0.461 4.630 4.170 -0.001 0.000 0.290 149 I C 0.905 176.949 176.117 -0.122 0.000 1.063 149 I CA 0.556 61.780 61.300 -0.127 0.000 1.351 149 I CB 0.740 38.573 38.000 -0.278 0.000 1.410 149 I HN 0.744 nan 8.210 nan 0.000 0.505 150 G N 6.519 115.274 108.800 -0.075 0.000 2.473 150 G HA2 0.665 4.625 3.960 -0.001 0.000 0.321 150 G HA3 0.665 4.625 3.960 -0.001 0.000 0.321 150 G C -0.466 174.405 174.900 -0.048 0.000 1.200 150 G CA -0.824 44.240 45.100 -0.059 0.000 0.963 150 G HN 0.456 nan 8.290 nan 0.000 0.483 151 I N 1.075 121.621 120.570 -0.041 0.000 2.618 151 I HA 0.317 4.486 4.170 -0.001 0.000 0.284 151 I C 0.896 177.010 176.117 -0.005 0.000 1.146 151 I CA 0.224 61.510 61.300 -0.024 0.000 1.425 151 I CB 1.007 38.995 38.000 -0.020 0.000 1.383 151 I HN 0.502 nan 8.210 nan 0.000 0.562 152 A N 6.332 129.158 122.820 0.011 0.000 2.384 152 A HA 0.503 4.822 4.320 -0.001 0.000 0.312 152 A C -0.435 177.166 177.584 0.029 0.000 1.113 152 A CA -0.595 51.454 52.037 0.020 0.000 0.779 152 A CB 1.543 20.558 19.000 0.025 0.000 1.307 152 A HN 0.727 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481