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 3izs_1_X DATA FIRST_RESID 21 DATA SEQUENCE KKALKVRTSA TFRLPKTLKL ARAPKYASKA VPHYNRLDSY KVIEQPITSE DATA SEQUENCE TAMKKVEDGN ILVFQVSMKA NKYQIKKAVK ELYEVDVLKV NTLVRPNGTK DATA SEQUENCE KAYVRLTADY DALDIANRIG YI 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.600 176.600 0.001 0.000 0.988 21 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 21 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 22 K N 1.890 122.290 120.400 0.000 0.000 2.355 22 K HA 0.432 4.752 4.320 -0.000 0.000 0.270 22 K C -0.498 176.101 176.600 -0.001 0.000 1.003 22 K CA -0.039 56.249 56.287 0.002 0.000 0.957 22 K CB 1.060 33.562 32.500 0.002 0.000 0.939 22 K HN 0.282 nan 8.250 nan 0.000 0.482 23 A N 3.602 126.423 122.820 0.002 0.000 2.276 23 A HA 0.348 4.668 4.320 -0.000 0.000 0.316 23 A C -0.094 177.487 177.584 -0.004 0.000 1.229 23 A CA -0.833 51.205 52.037 0.001 0.000 0.851 23 A CB 0.122 19.127 19.000 0.007 0.000 1.165 23 A HN 0.754 nan 8.150 nan 0.000 0.513 24 L N 1.399 122.617 121.223 -0.008 0.000 3.604 24 L HA -0.216 4.124 4.340 -0.000 0.000 0.441 24 L C 1.251 178.110 176.870 -0.019 0.000 1.182 24 L CA 0.710 55.542 54.840 -0.014 0.000 0.725 24 L CB -0.012 42.042 42.059 -0.009 0.000 0.985 24 L HN 0.847 nan 8.230 nan 0.000 0.791 25 K N 1.951 122.331 120.400 -0.033 0.000 2.374 25 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 25 K C 1.420 177.999 176.600 -0.036 0.000 1.023 25 K CA -0.153 56.103 56.287 -0.051 0.000 1.103 25 K CB 0.494 32.938 32.500 -0.093 0.000 0.848 25 K HN 0.501 nan 8.250 nan 0.000 0.528 26 V N 1.203 121.106 119.914 -0.019 0.000 2.379 26 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 26 V C 2.000 178.096 176.094 0.003 0.000 1.044 26 V CA 1.556 63.851 62.300 -0.008 0.000 1.036 26 V CB -0.301 31.519 31.823 -0.005 0.000 0.664 26 V HN 0.292 nan 8.190 nan 0.000 0.453 27 R N 0.927 121.429 120.500 0.004 0.000 2.081 27 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 27 R C 2.359 178.676 176.300 0.029 0.000 1.131 27 R CA 2.038 58.147 56.100 0.015 0.000 0.960 27 R CB -1.130 29.176 30.300 0.011 0.000 0.856 27 R HN 0.687 nan 8.270 nan 0.000 0.436 28 T N -0.247 114.317 114.554 0.017 0.000 2.770 28 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 28 T C 2.205 176.929 174.700 0.040 0.000 1.039 28 T CA 1.353 63.473 62.100 0.033 0.000 1.142 28 T CB -0.435 68.433 68.868 -0.000 0.000 0.868 28 T HN 0.357 nan 8.240 nan 0.000 0.435 29 S N 2.315 117.985 115.700 -0.051 0.000 2.387 29 S HA 0.208 4.678 4.470 -0.000 0.000 0.226 29 S C 2.465 177.095 174.600 0.051 0.000 1.026 29 S CA 0.673 58.826 58.200 -0.078 0.000 0.972 29 S CB -0.788 62.327 63.200 -0.141 0.000 0.814 29 S HN 0.625 nan 8.310 nan 0.000 0.477 30 A N 2.328 125.177 122.820 0.048 0.000 1.902 30 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 30 A C 2.608 180.246 177.584 0.089 0.000 1.181 30 A CA 2.360 54.431 52.037 0.056 0.000 0.623 30 A CB -1.862 17.160 19.000 0.037 0.000 0.818 30 A HN 0.819 nan 8.150 nan 0.000 0.443 31 T N -3.305 111.316 114.554 0.112 0.000 2.746 31 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 31 T C 1.662 176.464 174.700 0.170 0.000 1.039 31 T CA 1.547 63.720 62.100 0.121 0.000 1.142 31 T CB -0.617 68.313 68.868 0.104 0.000 0.866 31 T HN 0.193 nan 8.240 nan 0.000 0.444 32 F N 2.365 122.315 119.950 -0.000 0.000 2.161 32 F HA 0.098 4.625 4.527 -0.000 0.000 0.300 32 F C 2.494 178.294 175.800 -0.000 0.000 1.089 32 F CA 1.094 59.094 58.000 -0.000 0.000 1.282 32 F CB -0.232 38.768 39.000 -0.000 0.000 1.010 32 F HN 0.103 nan 8.300 nan 0.000 0.485 33 R N -0.217 120.400 120.500 0.196 0.000 2.363 33 R HA 0.244 4.584 4.340 -0.000 0.000 0.236 33 R C -0.402 175.935 176.300 0.063 0.000 0.966 33 R CA 0.098 56.262 56.100 0.106 0.000 1.100 33 R CB -0.152 30.194 30.300 0.077 0.000 1.125 33 R HN 0.232 nan 8.270 nan 0.000 0.514 34 L N 0.162 121.415 121.223 0.051 0.000 2.257 34 L HA 0.645 4.985 4.340 -0.000 0.000 0.257 34 L C -2.430 174.444 176.870 0.006 0.000 1.033 34 L CA -2.380 52.475 54.840 0.025 0.000 0.835 34 L CB 2.205 44.279 42.059 0.023 0.000 1.398 34 L HN -0.132 nan 8.230 nan 0.000 0.429 35 P HA 0.371 nan 4.420 nan 0.000 0.308 35 P C -1.590 175.708 177.300 -0.004 0.000 1.457 35 P CA -0.991 62.103 63.100 -0.010 0.000 1.041 35 P CB 1.717 33.403 31.700 -0.024 0.000 1.101 36 K N 1.611 122.011 120.400 -0.000 0.000 2.599 36 K HA 0.199 4.519 4.320 -0.000 0.000 0.275 36 K C 0.306 176.907 176.600 0.000 0.000 0.983 36 K CA 1.660 57.949 56.287 0.002 0.000 1.076 36 K CB -0.882 31.619 32.500 0.002 0.000 0.822 36 K HN 0.866 nan 8.250 nan 0.000 0.485 37 T N -0.865 113.690 114.554 0.002 0.000 1.520 37 T HA -0.066 4.284 4.350 -0.000 0.000 0.673 37 T C -0.189 174.514 174.700 0.006 0.000 0.949 37 T CA -0.315 61.787 62.100 0.004 0.000 3.556 37 T CB -1.777 67.093 68.868 0.004 0.000 2.072 37 T HN 0.339 nan 8.240 nan 0.000 0.456 38 L N 2.346 123.572 121.223 0.005 0.000 2.776 38 L HA 0.537 4.877 4.340 -0.000 0.000 0.165 38 L C 1.963 178.836 176.870 0.006 0.000 1.145 38 L CA -0.981 53.861 54.840 0.004 0.000 1.230 38 L CB -0.065 41.995 42.059 0.002 0.000 2.044 38 L HN 0.715 nan 8.230 nan 0.000 0.484 39 K N -0.137 120.266 120.400 0.004 0.000 3.736 39 K HA 0.561 4.881 4.320 -0.000 0.000 0.223 39 K C -0.811 175.792 176.600 0.005 0.000 1.121 39 K CA -0.252 56.038 56.287 0.005 0.000 1.731 39 K CB 0.648 33.150 32.500 0.003 0.000 2.462 39 K HN 0.559 nan 8.250 nan 0.000 0.657 40 L N -3.784 117.441 121.223 0.003 0.000 2.845 40 L HA 0.591 4.931 4.340 -0.000 0.000 0.256 40 L C -1.080 175.790 176.870 -0.000 0.000 0.968 40 L CA -0.816 54.025 54.840 0.001 0.000 0.944 40 L CB 1.353 43.413 42.059 0.002 0.000 1.494 40 L HN 0.663 nan 8.230 nan 0.000 0.419 41 A N 1.239 124.057 122.820 -0.003 0.000 1.708 41 A HA 0.916 5.236 4.320 -0.000 0.000 0.168 41 A C -0.203 177.377 177.584 -0.006 0.000 1.463 41 A CA 0.110 52.145 52.037 -0.004 0.000 2.387 41 A CB 0.968 19.965 19.000 -0.006 0.000 2.618 41 A HN 0.851 nan 8.150 nan 0.000 1.169 42 R N -2.346 118.147 120.500 -0.010 0.000 5.807 42 R HA 0.431 4.771 4.340 -0.000 0.000 0.220 42 R C -1.226 175.061 176.300 -0.021 0.000 0.894 42 R CA 0.286 56.377 56.100 -0.015 0.000 1.280 42 R CB -0.606 29.687 30.300 -0.013 0.000 1.336 42 R HN 2.143 nan 8.270 nan 0.000 0.675 43 A N 1.678 124.478 122.820 -0.032 0.000 2.601 43 A HA 0.885 5.204 4.320 -0.000 0.000 0.291 43 A C -2.653 174.890 177.584 -0.069 0.000 1.075 43 A CA -0.867 51.143 52.037 -0.045 0.000 0.671 43 A CB 1.371 20.347 19.000 -0.040 0.000 1.277 43 A HN 0.505 nan 8.150 nan 0.000 0.417 44 P HA 0.848 nan 4.420 nan 0.000 0.346 44 P C -1.585 175.583 177.300 -0.219 0.000 1.263 44 P CA -0.441 62.559 63.100 -0.166 0.000 0.777 44 P CB 0.643 32.200 31.700 -0.238 0.000 1.541 45 K N -1.464 118.719 120.400 -0.361 0.000 2.385 45 K HA 0.215 4.535 4.320 -0.000 0.000 0.341 45 K C -1.278 175.147 176.600 -0.292 0.000 1.328 45 K CA -0.321 55.798 56.287 -0.280 0.000 1.154 45 K CB 0.019 32.451 32.500 -0.113 0.000 1.409 45 K HN 0.250 nan 8.250 nan 0.000 0.464 46 Y N 0.588 120.888 120.300 -0.000 0.000 2.861 46 Y HA 0.672 5.221 4.550 -0.000 0.000 0.370 46 Y C 0.853 176.752 175.900 -0.002 0.000 1.249 46 Y CA -0.998 57.102 58.100 -0.001 0.000 1.306 46 Y CB 0.276 38.735 38.460 -0.001 0.000 1.503 46 Y HN 0.600 nan 8.280 nan 0.000 0.750 47 A N 0.141 123.078 122.820 0.195 0.000 2.309 47 A HA 0.553 4.872 4.320 -0.000 0.000 0.298 47 A C 0.243 177.899 177.584 0.121 0.000 1.165 47 A CA -0.163 51.942 52.037 0.113 0.000 0.821 47 A CB 0.507 19.544 19.000 0.062 0.000 1.102 47 A HN 0.560 nan 8.150 nan 0.000 0.500 48 S N 0.554 116.307 115.700 0.088 0.000 2.495 48 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 48 S C -0.204 174.418 174.600 0.036 0.000 1.156 48 S CA -0.410 57.833 58.200 0.072 0.000 1.032 48 S CB 0.371 63.620 63.200 0.082 0.000 1.160 48 S HN 0.629 nan 8.310 nan 0.000 0.489 49 K N 0.045 120.460 120.400 0.026 0.000 2.565 49 K HA 0.666 4.985 4.320 -0.000 0.000 0.249 49 K C -0.798 175.810 176.600 0.013 0.000 0.958 49 K CA -0.403 55.892 56.287 0.013 0.000 0.806 49 K CB 1.758 34.261 32.500 0.004 0.000 1.194 49 K HN 0.552 nan 8.250 nan 0.000 0.434 50 A N 1.762 124.588 122.820 0.011 0.000 2.385 50 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 50 A C -0.396 177.195 177.584 0.011 0.000 2.805 50 A CA -0.108 51.935 52.037 0.011 0.000 1.499 50 A CB -0.119 18.890 19.000 0.015 0.000 0.442 50 A HN 0.457 nan 8.150 nan 0.000 0.525 51 V N -0.683 119.235 119.914 0.007 0.000 3.648 51 V HA -0.141 3.979 4.120 -0.000 0.000 0.521 51 V C -1.243 174.853 176.094 0.002 0.000 0.682 51 V CA 0.279 62.581 62.300 0.003 0.000 2.077 51 V CB -1.511 30.316 31.823 0.006 0.000 2.491 51 V HN 0.788 nan 8.190 nan 0.000 0.514 52 P HA 0.679 nan 4.420 nan 0.000 0.329 52 P C -0.569 176.673 177.300 -0.096 0.000 1.293 52 P CA 0.663 63.687 63.100 -0.127 0.000 0.813 52 P CB 1.099 32.660 31.700 -0.231 0.000 1.960 53 H N -4.288 114.724 119.070 -0.096 0.000 2.917 53 H HA 0.334 4.890 4.556 -0.000 0.000 0.269 53 H C -1.173 174.069 175.328 -0.143 0.000 1.488 53 H CA -0.743 55.195 56.048 -0.183 0.000 1.173 53 H CB 0.109 29.671 29.762 -0.333 0.000 1.868 53 H HN 0.334 nan 8.280 nan 0.000 0.600 54 Y N -0.571 119.853 120.300 0.206 0.000 2.776 54 Y HA -0.143 4.407 4.550 -0.000 0.000 0.034 54 Y C -0.961 174.972 175.900 0.054 0.000 2.031 54 Y CA 0.020 58.190 58.100 0.116 0.000 1.220 54 Y CB -1.532 36.979 38.460 0.086 0.000 1.892 54 Y HN 0.677 nan 8.280 nan 0.000 0.287 55 N N 4.584 123.388 118.700 0.173 0.000 2.321 55 N HA 0.813 5.553 4.740 -0.000 0.000 0.299 55 N C -0.188 175.396 175.510 0.123 0.000 1.048 55 N CA -0.967 52.157 53.050 0.123 0.000 0.836 55 N CB 2.493 41.020 38.487 0.065 0.000 1.269 55 N HN 0.575 nan 8.380 nan 0.000 0.486 56 R N 0.733 121.288 120.500 0.091 0.000 2.781 56 R HA 0.576 4.916 4.340 -0.000 0.000 0.268 56 R C -0.066 176.241 176.300 0.012 0.000 1.047 56 R CA -0.645 55.490 56.100 0.059 0.000 0.925 56 R CB 1.387 31.726 30.300 0.065 0.000 1.246 56 R HN 0.396 nan 8.270 nan 0.000 0.456 57 L N -0.494 120.717 121.223 -0.021 0.000 5.014 57 L HA 0.103 4.443 4.340 -0.000 0.000 0.507 57 L C -1.049 175.758 176.870 -0.104 0.000 0.848 57 L CA -0.239 54.568 54.840 -0.054 0.000 2.035 57 L CB 0.668 42.699 42.059 -0.047 0.000 1.926 57 L HN 0.604 nan 8.230 nan 0.000 0.609 58 D N 2.469 122.810 120.400 -0.099 0.000 4.428 58 D HA 0.044 4.684 4.640 -0.000 0.000 0.170 58 D C 0.123 176.176 176.300 -0.412 0.000 1.041 58 D CA 1.415 55.316 54.000 -0.166 0.000 0.673 58 D CB 0.150 40.908 40.800 -0.070 0.000 1.183 58 D HN 0.309 nan 8.370 nan 0.000 0.623 59 S N 0.914 116.272 115.700 -0.569 0.000 2.566 59 S HA 0.587 5.057 4.470 -0.000 0.000 0.273 59 S C -1.284 172.896 174.600 -0.700 0.000 1.157 59 S CA -1.141 56.644 58.200 -0.692 0.000 0.938 59 S CB 0.744 63.755 63.200 -0.314 0.000 1.087 59 S HN 0.293 nan 8.310 nan 0.000 0.474 60 Y N 0.955 121.240 120.300 -0.025 0.000 2.457 60 Y HA 0.550 5.100 4.550 -0.000 0.000 0.333 60 Y C 0.415 176.297 175.900 -0.031 0.000 1.119 60 Y CA -1.320 56.765 58.100 -0.024 0.000 1.143 60 Y CB 1.248 39.696 38.460 -0.021 0.000 1.230 60 Y HN 0.548 nan 8.280 nan 0.000 0.469 61 K N 1.971 122.418 120.400 0.078 0.000 2.296 61 K HA 0.282 4.602 4.320 -0.000 0.000 0.257 61 K C 0.468 177.086 176.600 0.031 0.000 1.088 61 K CA -0.148 56.151 56.287 0.020 0.000 0.980 61 K CB 0.989 33.487 32.500 -0.003 0.000 1.430 61 K HN 0.539 nan 8.250 nan 0.000 0.441 62 V N 2.575 122.506 119.914 0.028 0.000 2.250 62 V HA -0.249 3.870 4.120 -0.000 0.000 0.250 62 V C 1.361 177.430 176.094 -0.042 0.000 1.060 62 V CA 1.496 63.804 62.300 0.013 0.000 1.030 62 V CB -0.452 31.374 31.823 0.005 0.000 0.643 62 V HN 0.645 nan 8.190 nan 0.000 0.445 63 I N 0.236 120.746 120.570 -0.100 0.000 2.441 63 I HA 0.101 4.270 4.170 -0.000 0.000 0.287 63 I C 1.185 177.256 176.117 -0.077 0.000 1.049 63 I CA 0.390 61.583 61.300 -0.178 0.000 1.381 63 I CB 1.003 38.811 38.000 -0.320 0.000 1.409 63 I HN 0.281 nan 8.210 nan 0.000 0.523 64 E N 3.993 124.172 120.200 -0.035 0.000 2.354 64 E HA 0.217 4.567 4.350 -0.000 0.000 0.203 64 E C -0.133 176.480 176.600 0.022 0.000 0.841 64 E CA 0.131 56.531 56.400 -0.000 0.000 1.046 64 E CB 1.008 30.712 29.700 0.006 0.000 1.040 64 E HN 0.588 nan 8.360 nan 0.000 0.504 65 Q N 0.330 120.155 119.800 0.043 0.000 2.479 65 Q HA 0.230 4.570 4.340 -0.000 0.000 0.276 65 Q C -2.827 173.237 176.000 0.108 0.000 0.989 65 Q CA -1.931 53.916 55.803 0.073 0.000 0.864 65 Q CB 2.924 31.693 28.738 0.053 0.000 1.444 65 Q HN -0.035 nan 8.270 nan 0.000 0.388 66 P HA 0.020 nan 4.420 nan 0.000 0.264 66 P C -0.379 176.876 177.300 -0.075 0.000 1.193 66 P CA 0.516 63.594 63.100 -0.036 0.000 0.763 66 P CB 0.506 32.061 31.700 -0.242 0.000 0.810 67 I N 2.981 123.459 120.570 -0.154 0.000 2.696 67 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 67 I C 0.946 177.022 176.117 -0.069 0.000 1.129 67 I CA 0.553 61.796 61.300 -0.095 0.000 1.410 67 I CB 0.659 38.583 38.000 -0.128 0.000 1.399 67 I HN 0.413 nan 8.210 nan 0.000 0.579 68 T N 1.714 116.268 114.554 0.000 0.000 2.906 68 T HA 0.641 4.991 4.350 -0.000 0.000 0.302 68 T C -0.583 174.138 174.700 0.036 0.000 1.002 68 T CA -0.722 61.402 62.100 0.041 0.000 0.988 68 T CB 1.165 70.074 68.868 0.068 0.000 0.972 68 T HN 0.688 nan 8.240 nan 0.000 0.447 69 S N 1.953 117.679 115.700 0.043 0.000 2.570 69 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 69 S C 0.626 175.252 174.600 0.043 0.000 1.149 69 S CA -1.093 57.132 58.200 0.041 0.000 0.837 69 S CB 1.476 64.703 63.200 0.044 0.000 1.124 69 S HN 0.610 nan 8.310 nan 0.000 0.465 70 E N 0.999 121.220 120.200 0.034 0.000 2.187 70 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 70 E C 1.699 178.316 176.600 0.029 0.000 1.004 70 E CA 2.033 58.450 56.400 0.028 0.000 0.813 70 E CB -0.537 29.175 29.700 0.020 0.000 0.736 70 E HN 0.896 nan 8.360 nan 0.000 0.468 71 T N -1.438 113.137 114.554 0.035 0.000 3.043 71 T HA 0.188 4.538 4.350 -0.000 0.000 0.263 71 T C 2.032 176.761 174.700 0.049 0.000 1.094 71 T CA 0.600 62.717 62.100 0.029 0.000 1.127 71 T CB 0.091 68.974 68.868 0.025 0.000 0.905 71 T HN 0.179 nan 8.240 nan 0.000 0.490 72 A N 2.307 125.174 122.820 0.078 0.000 1.873 72 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 72 A C 2.459 180.089 177.584 0.075 0.000 1.186 72 A CA 1.355 53.452 52.037 0.100 0.000 0.616 72 A CB -0.673 18.372 19.000 0.075 0.000 0.823 72 A HN 0.366 nan 8.150 nan 0.000 0.442 73 M N 0.049 119.685 119.600 0.059 0.000 2.108 73 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 73 M C 1.948 178.266 176.300 0.031 0.000 1.066 73 M CA 1.737 57.065 55.300 0.046 0.000 1.107 73 M CB -1.108 31.512 32.600 0.032 0.000 1.356 73 M HN 0.432 nan 8.290 nan 0.000 0.406 74 K N 0.116 120.528 120.400 0.021 0.000 2.097 74 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 74 K C 1.971 178.575 176.600 0.007 0.000 1.049 74 K CA 1.175 57.467 56.287 0.008 0.000 0.933 74 K CB -0.164 32.335 32.500 -0.002 0.000 0.717 74 K HN 0.351 nan 8.250 nan 0.000 0.442 75 K N 0.660 121.069 120.400 0.015 0.000 2.211 75 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 75 K C 2.025 178.643 176.600 0.030 0.000 1.050 75 K CA 0.789 57.086 56.287 0.016 0.000 0.945 75 K CB -0.005 32.515 32.500 0.034 0.000 0.732 75 K HN -0.073 nan 8.250 nan 0.000 0.451 76 V N 1.716 121.654 119.914 0.038 0.000 2.261 76 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 76 V C 2.038 178.142 176.094 0.017 0.000 1.047 76 V CA 1.850 64.170 62.300 0.033 0.000 1.015 76 V CB -0.401 31.447 31.823 0.041 0.000 0.642 76 V HN 0.324 nan 8.190 nan 0.000 0.446 77 E N -0.089 120.118 120.200 0.011 0.000 2.028 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 77 E C 2.060 178.661 176.600 0.002 0.000 0.984 77 E CA 1.388 57.791 56.400 0.004 0.000 0.800 77 E CB -0.214 29.487 29.700 0.002 0.000 0.758 77 E HN 0.590 nan 8.360 nan 0.000 0.448 78 D N -0.562 119.838 120.400 -0.000 0.000 2.117 78 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 78 D C 1.437 177.734 176.300 -0.004 0.000 0.987 78 D CA 1.484 55.481 54.000 -0.005 0.000 0.829 78 D CB -0.028 40.766 40.800 -0.011 0.000 0.961 78 D HN 0.309 nan 8.370 nan 0.000 0.460 79 G N -1.115 107.685 108.800 -0.000 0.000 4.596 79 G HA2 0.004 3.964 3.960 -0.000 0.000 0.276 79 G HA3 0.004 3.964 3.960 -0.000 0.000 0.276 79 G C -0.283 174.624 174.900 0.010 0.000 1.013 79 G CA -0.403 44.698 45.100 0.001 0.000 0.778 79 G HN 0.031 nan 8.290 nan 0.000 0.389 80 N N 0.260 118.968 118.700 0.014 0.000 2.681 80 N HA -0.138 4.602 4.740 -0.000 0.000 0.259 80 N C -0.687 174.837 175.510 0.025 0.000 1.066 80 N CA 1.075 54.136 53.050 0.020 0.000 0.717 80 N CB -0.872 37.627 38.487 0.020 0.000 0.885 80 N HN 0.440 nan 8.380 nan 0.000 0.547 81 I N 1.032 121.618 120.570 0.027 0.000 2.534 81 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 81 I C 0.457 176.576 176.117 0.004 0.000 1.094 81 I CA -0.664 60.655 61.300 0.032 0.000 1.055 81 I CB 1.556 39.599 38.000 0.071 0.000 1.225 81 I HN -0.076 nan 8.210 nan 0.000 0.435 82 L N 5.738 126.901 121.223 -0.099 0.000 2.464 82 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 82 L C -0.276 176.329 176.870 -0.441 0.000 1.199 82 L CA -0.745 53.894 54.840 -0.335 0.000 0.818 82 L CB 0.795 42.458 42.059 -0.661 0.000 1.102 82 L HN 0.294 nan 8.230 nan 0.000 0.473 83 V N 1.471 120.970 119.914 -0.692 0.000 2.482 83 V HA 0.436 4.555 4.120 -0.000 0.000 0.295 83 V C -0.603 175.019 176.094 -0.786 0.000 1.026 83 V CA -0.457 61.458 62.300 -0.642 0.000 0.856 83 V CB 1.196 32.785 31.823 -0.390 0.000 1.001 83 V HN 0.375 nan 8.190 nan 0.000 0.424 84 F N 1.576 121.287 119.950 -0.399 0.000 2.556 84 F HA 0.617 5.144 4.527 -0.000 0.000 0.327 84 F C 0.474 176.126 175.800 -0.246 0.000 1.059 84 F CA -0.832 56.983 58.000 -0.309 0.000 0.953 84 F CB 1.842 40.713 39.000 -0.215 0.000 1.227 84 F HN 0.381 nan 8.300 nan 0.000 0.478 85 Q N 1.547 121.392 119.800 0.074 0.000 2.290 85 Q HA 0.692 5.032 4.340 -0.000 0.000 0.259 85 Q C -1.241 174.766 176.000 0.013 0.000 0.941 85 Q CA -0.739 55.071 55.803 0.011 0.000 0.912 85 Q CB 2.419 31.159 28.738 0.003 0.000 1.244 85 Q HN 0.415 nan 8.270 nan 0.000 0.441 86 V N 0.456 120.366 119.914 -0.006 0.000 3.040 86 V HA 0.388 4.508 4.120 -0.000 0.000 0.312 86 V C 0.104 176.191 176.094 -0.012 0.000 1.115 86 V CA -1.151 61.140 62.300 -0.015 0.000 0.998 86 V CB 1.906 33.721 31.823 -0.014 0.000 1.042 86 V HN 0.965 nan 8.190 nan 0.000 0.433 87 S N 2.335 118.029 115.700 -0.010 0.000 2.563 87 S HA 0.124 4.594 4.470 -0.000 0.000 0.269 87 S C 0.419 175.004 174.600 -0.024 0.000 1.364 87 S CA -0.055 58.136 58.200 -0.015 0.000 1.010 87 S CB 0.161 63.355 63.200 -0.009 0.000 0.877 87 S HN 0.607 nan 8.310 nan 0.000 0.549 88 M N 0.573 120.150 119.600 -0.038 0.000 2.419 88 M HA 0.216 4.696 4.480 -0.000 0.000 0.252 88 M C 0.290 176.555 176.300 -0.057 0.000 1.143 88 M CA 0.476 55.753 55.300 -0.038 0.000 0.985 88 M CB -0.649 31.930 32.600 -0.034 0.000 1.489 88 M HN 0.731 nan 8.290 nan 0.000 0.484 89 K N -0.050 120.301 120.400 -0.082 0.000 2.792 89 K HA 0.467 4.787 4.320 -0.000 0.000 0.207 89 K C 0.198 176.766 176.600 -0.053 0.000 1.103 89 K CA -0.174 56.053 56.287 -0.101 0.000 1.048 89 K CB 1.105 33.468 32.500 -0.229 0.000 0.777 89 K HN 0.081 nan 8.250 nan 0.000 0.468 90 A N 1.070 123.881 122.820 -0.015 0.000 2.259 90 A HA 0.443 4.763 4.320 -0.000 0.000 0.278 90 A C 0.030 177.640 177.584 0.044 0.000 1.107 90 A CA -0.235 51.817 52.037 0.024 0.000 0.828 90 A CB 0.470 19.481 19.000 0.018 0.000 1.111 90 A HN 0.252 nan 8.150 nan 0.000 0.498 91 N N -1.665 117.085 118.700 0.083 0.000 3.506 91 N HA 0.283 5.023 4.740 -0.000 0.000 0.331 91 N C -0.024 175.525 175.510 0.067 0.000 1.631 91 N CA -0.583 52.507 53.050 0.065 0.000 0.786 91 N CB 1.019 39.583 38.487 0.128 0.000 2.023 91 N HN 0.542 nan 8.380 nan 0.000 0.621 92 K N 0.226 120.637 120.400 0.017 0.000 2.308 92 K HA 0.113 4.432 4.320 -0.000 0.000 0.197 92 K C 1.862 178.539 176.600 0.129 0.000 1.049 92 K CA 0.382 56.695 56.287 0.042 0.000 0.991 92 K CB 0.104 32.602 32.500 -0.004 0.000 0.836 92 K HN 0.524 nan 8.250 nan 0.000 0.500 93 Y N 0.258 120.567 120.300 0.015 0.000 2.220 93 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 93 Y C 1.912 177.821 175.900 0.015 0.000 1.129 93 Y CA 0.112 58.222 58.100 0.016 0.000 1.161 93 Y CB -0.497 37.972 38.460 0.015 0.000 0.997 93 Y HN -0.046 nan 8.280 nan 0.000 0.522 94 Q N 1.284 121.278 119.800 0.323 0.000 2.030 94 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 94 Q C 2.390 178.433 176.000 0.072 0.000 0.986 94 Q CA 2.252 58.120 55.803 0.109 0.000 0.843 94 Q CB -0.226 28.574 28.738 0.104 0.000 0.904 94 Q HN 0.604 nan 8.270 nan 0.000 0.420 95 I N 0.747 121.368 120.570 0.085 0.000 2.226 95 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 95 I C 2.276 178.426 176.117 0.055 0.000 1.100 95 I CA 1.171 62.496 61.300 0.042 0.000 1.374 95 I CB -0.250 37.778 38.000 0.047 0.000 1.057 95 I HN 0.137 nan 8.210 nan 0.000 0.413 96 K N 0.961 121.413 120.400 0.087 0.000 2.057 96 K HA -0.188 4.131 4.320 -0.000 0.000 0.207 96 K C 2.141 178.783 176.600 0.071 0.000 1.049 96 K CA 1.401 57.740 56.287 0.087 0.000 0.931 96 K CB -0.094 32.466 32.500 0.099 0.000 0.714 96 K HN 0.283 nan 8.250 nan 0.000 0.440 97 K N 0.282 120.716 120.400 0.056 0.000 2.097 97 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 97 K C 2.158 178.771 176.600 0.021 0.000 1.050 97 K CA 1.149 57.453 56.287 0.028 0.000 0.938 97 K CB -0.070 32.427 32.500 -0.004 0.000 0.718 97 K HN 0.110 nan 8.250 nan 0.000 0.442 98 A N 0.925 123.753 122.820 0.012 0.000 1.873 98 A HA -0.109 4.210 4.320 -0.000 0.000 0.215 98 A C 2.350 179.954 177.584 0.033 0.000 1.186 98 A CA 1.333 53.366 52.037 -0.007 0.000 0.616 98 A CB -0.663 18.308 19.000 -0.049 0.000 0.823 98 A HN 0.058 nan 8.150 nan 0.000 0.442 99 V N 0.247 120.201 119.914 0.066 0.000 2.343 99 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 99 V C 2.432 178.657 176.094 0.218 0.000 1.051 99 V CA 2.390 64.807 62.300 0.195 0.000 1.036 99 V CB -0.749 31.164 31.823 0.150 0.000 0.654 99 V HN 0.535 nan 8.190 nan 0.000 0.451 100 K N -0.075 120.399 120.400 0.123 0.000 2.057 100 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 100 K C 2.169 178.813 176.600 0.073 0.000 1.049 100 K CA 1.794 58.142 56.287 0.101 0.000 0.931 100 K CB -0.174 32.369 32.500 0.072 0.000 0.714 100 K HN 0.609 nan 8.250 nan 0.000 0.440 101 E N 0.527 120.753 120.200 0.044 0.000 2.072 101 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 101 E C 1.823 178.410 176.600 -0.021 0.000 0.982 101 E CA 0.907 57.310 56.400 0.006 0.000 0.803 101 E CB 0.042 29.731 29.700 -0.018 0.000 0.755 101 E HN 0.231 nan 8.360 nan 0.000 0.453 102 L N -0.802 120.401 121.223 -0.034 0.000 2.529 102 L HA 0.057 4.397 4.340 -0.000 0.000 0.223 102 L C 0.917 177.586 176.870 -0.335 0.000 1.113 102 L CA 0.425 55.140 54.840 -0.209 0.000 0.861 102 L CB 0.289 42.139 42.059 -0.348 0.000 1.012 102 L HN 0.123 nan 8.230 nan 0.000 0.461 103 Y N -1.096 119.205 120.300 0.002 0.000 2.610 103 Y HA 0.126 4.676 4.550 -0.000 0.000 0.254 103 Y C 0.736 176.616 175.900 -0.033 0.000 1.110 103 Y CA -0.811 57.296 58.100 0.011 0.000 1.238 103 Y CB 0.412 38.921 38.460 0.081 0.000 1.322 103 Y HN 0.081 nan 8.280 nan 0.000 0.547 104 E N -0.647 119.602 120.200 0.082 0.000 3.049 104 E HA -0.209 4.141 4.350 -0.000 0.000 0.272 104 E C -0.308 176.308 176.600 0.026 0.000 1.051 104 E CA 0.620 57.029 56.400 0.014 0.000 0.813 104 E CB -1.815 27.842 29.700 -0.072 0.000 1.409 104 E HN 0.115 nan 8.360 nan 0.000 0.454 105 V N 1.271 121.247 119.914 0.103 0.000 2.607 105 V HA 0.163 4.283 4.120 -0.000 0.000 0.289 105 V C 0.647 176.826 176.094 0.141 0.000 1.053 105 V CA -0.309 62.080 62.300 0.148 0.000 0.996 105 V CB 1.440 33.359 31.823 0.160 0.000 0.995 105 V HN 0.014 nan 8.190 nan 0.000 0.476 106 D N 2.243 122.730 120.400 0.144 0.000 2.177 106 D HA 0.475 5.115 4.640 -0.000 0.000 0.247 106 D C -0.680 175.680 176.300 0.099 0.000 1.063 106 D CA -0.127 53.938 54.000 0.109 0.000 0.867 106 D CB 2.468 43.327 40.800 0.099 0.000 1.168 106 D HN 0.261 nan 8.370 nan 0.000 0.445 107 V N 3.070 123.037 119.914 0.088 0.000 2.459 107 V HA 0.184 4.304 4.120 -0.000 0.000 0.295 107 V C 1.178 177.315 176.094 0.071 0.000 1.029 107 V CA -0.457 61.894 62.300 0.084 0.000 0.874 107 V CB 1.893 33.771 31.823 0.092 0.000 0.985 107 V HN 0.469 nan 8.190 nan 0.000 0.438 108 L N 3.153 124.413 121.223 0.062 0.000 2.357 108 L HA 0.369 4.709 4.340 -0.000 0.000 0.211 108 L C 0.790 177.688 176.870 0.047 0.000 1.075 108 L CA 0.700 55.570 54.840 0.051 0.000 0.830 108 L CB 0.102 42.186 42.059 0.042 0.000 0.996 108 L HN 0.520 nan 8.230 nan 0.000 0.467 109 K N -0.519 119.911 120.400 0.051 0.000 2.575 109 K HA 0.595 4.915 4.320 -0.000 0.000 0.279 109 K C -1.726 174.911 176.600 0.061 0.000 0.969 109 K CA -0.522 55.794 56.287 0.048 0.000 0.868 109 K CB 3.519 36.042 32.500 0.038 0.000 1.457 109 K HN -0.358 nan 8.250 nan 0.000 0.426 110 V N 1.876 121.826 119.914 0.060 0.000 2.668 110 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 110 V C -1.238 174.894 176.094 0.064 0.000 1.071 110 V CA -1.073 61.268 62.300 0.068 0.000 0.894 110 V CB 2.008 33.871 31.823 0.066 0.000 1.008 110 V HN 0.673 nan 8.190 nan 0.000 0.425 111 N N 2.380 121.133 118.700 0.089 0.000 2.372 111 N HA 0.694 5.434 4.740 -0.000 0.000 0.285 111 N C -0.479 175.086 175.510 0.091 0.000 1.008 111 N CA -0.349 52.764 53.050 0.105 0.000 0.880 111 N CB 2.353 40.964 38.487 0.206 0.000 1.239 111 N HN 0.896 nan 8.380 nan 0.000 0.484 112 T N -0.242 114.350 114.554 0.062 0.000 2.812 112 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 112 T C -0.349 174.376 174.700 0.041 0.000 0.990 112 T CA -0.710 61.413 62.100 0.040 0.000 0.960 112 T CB 0.924 69.803 68.868 0.019 0.000 0.948 112 T HN 0.237 nan 8.240 nan 0.000 0.438 113 L N 3.491 124.738 121.223 0.040 0.000 2.381 113 L HA 0.606 4.946 4.340 -0.000 0.000 0.274 113 L C 0.106 176.991 176.870 0.026 0.000 0.988 113 L CA -1.334 53.534 54.840 0.047 0.000 0.824 113 L CB 2.140 44.253 42.059 0.089 0.000 1.263 113 L HN 0.691 nan 8.230 nan 0.000 0.410 114 V N 5.419 125.344 119.914 0.020 0.000 2.872 114 V HA 0.225 4.345 4.120 -0.000 0.000 0.307 114 V C 0.077 176.182 176.094 0.018 0.000 1.072 114 V CA 0.198 62.505 62.300 0.013 0.000 1.148 114 V CB 0.877 32.704 31.823 0.007 0.000 0.954 114 V HN 0.756 nan 8.190 nan 0.000 0.490 115 R N 6.124 126.631 120.500 0.013 0.000 2.778 115 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 115 R C -1.861 174.446 176.300 0.011 0.000 0.977 115 R CA -1.744 54.365 56.100 0.016 0.000 0.950 115 R CB 1.302 31.609 30.300 0.012 0.000 1.165 115 R HN 0.535 nan 8.270 nan 0.000 0.474 116 P HA -0.072 nan 4.420 nan 0.000 0.234 116 P C -0.159 177.145 177.300 0.007 0.000 1.167 116 P CA 0.964 64.069 63.100 0.008 0.000 0.763 116 P CB 0.249 31.954 31.700 0.009 0.000 0.835 117 N N 0.560 119.264 118.700 0.008 0.000 2.149 117 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 117 N C 1.590 177.102 175.510 0.003 0.000 1.019 117 N CA 2.142 55.195 53.050 0.006 0.000 0.857 117 N CB -0.781 37.709 38.487 0.006 0.000 0.997 117 N HN 0.286 nan 8.380 nan 0.000 0.426 118 G N -1.349 107.452 108.800 0.002 0.000 2.163 118 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.213 118 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.213 118 G C 0.185 175.083 174.900 -0.003 0.000 0.991 118 G CA 0.455 45.555 45.100 -0.001 0.000 0.653 118 G HN 0.643 nan 8.290 nan 0.000 0.518 119 T N -2.463 112.089 114.554 -0.002 0.000 2.910 119 T HA 0.744 5.094 4.350 -0.000 0.000 0.287 119 T C -0.473 174.223 174.700 -0.006 0.000 1.050 119 T CA -0.507 61.590 62.100 -0.005 0.000 1.011 119 T CB 2.855 71.721 68.868 -0.004 0.000 1.195 119 T HN 0.356 nan 8.240 nan 0.000 0.540 120 K N 0.728 121.121 120.400 -0.012 0.000 2.274 120 K HA 0.414 4.734 4.320 -0.000 0.000 0.262 120 K C -0.788 175.790 176.600 -0.037 0.000 0.961 120 K CA -0.714 55.564 56.287 -0.015 0.000 0.833 120 K CB 0.843 33.334 32.500 -0.014 0.000 1.102 120 K HN 0.542 nan 8.250 nan 0.000 0.436 121 K N 2.159 122.530 120.400 -0.047 0.000 2.211 121 K HA 0.444 4.764 4.320 -0.000 0.000 0.275 121 K C -0.907 175.575 176.600 -0.196 0.000 1.024 121 K CA -0.659 55.543 56.287 -0.142 0.000 0.887 121 K CB 1.773 34.218 32.500 -0.091 0.000 1.084 121 K HN 0.506 nan 8.250 nan 0.000 0.463 122 A N 3.498 126.134 122.820 -0.306 0.000 2.330 122 A HA 0.496 4.816 4.320 -0.000 0.000 0.313 122 A C -1.525 175.760 177.584 -0.499 0.000 1.124 122 A CA -0.702 51.192 52.037 -0.238 0.000 0.774 122 A CB 0.383 19.363 19.000 -0.033 0.000 1.198 122 A HN 0.651 nan 8.150 nan 0.000 0.465 123 Y N 1.700 121.998 120.300 -0.003 0.000 2.342 123 Y HA 0.473 5.023 4.550 -0.000 0.000 0.338 123 Y C -0.040 175.856 175.900 -0.006 0.000 0.965 123 Y CA -0.577 57.503 58.100 -0.034 0.000 1.159 123 Y CB 1.836 40.277 38.460 -0.031 0.000 1.157 123 Y HN 0.346 nan 8.280 nan 0.000 0.486 124 V N 5.226 125.168 119.914 0.047 0.000 2.326 124 V HA 0.423 4.542 4.120 -0.000 0.000 0.281 124 V C -0.160 175.967 176.094 0.055 0.000 1.015 124 V CA -1.183 61.159 62.300 0.069 0.000 0.823 124 V CB 0.936 32.828 31.823 0.115 0.000 1.009 124 V HN 0.689 nan 8.190 nan 0.000 0.436 125 R N 5.078 125.617 120.500 0.066 0.000 2.267 125 R HA 0.616 4.956 4.340 -0.000 0.000 0.319 125 R C -0.804 175.529 176.300 0.055 0.000 1.067 125 R CA -0.232 55.901 56.100 0.054 0.000 0.936 125 R CB 0.773 31.102 30.300 0.050 0.000 1.006 125 R HN 0.569 nan 8.270 nan 0.000 0.452 126 L N 1.281 122.534 121.223 0.050 0.000 2.313 126 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 126 L C 0.674 177.577 176.870 0.055 0.000 1.010 126 L CA -1.100 53.777 54.840 0.062 0.000 0.814 126 L CB 1.959 44.058 42.059 0.066 0.000 1.304 126 L HN 0.638 nan 8.230 nan 0.000 0.441 127 T N -1.727 112.867 114.554 0.066 0.000 2.919 127 T HA 0.236 4.586 4.350 -0.000 0.000 0.302 127 T C 1.004 175.723 174.700 0.031 0.000 1.031 127 T CA -0.179 61.950 62.100 0.048 0.000 1.127 127 T CB 1.397 70.300 68.868 0.058 0.000 0.952 127 T HN 0.684 nan 8.240 nan 0.000 0.540 128 A N 1.631 124.451 122.820 -0.001 0.000 2.225 128 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 128 A C 1.750 179.281 177.584 -0.089 0.000 1.164 128 A CA 0.850 52.870 52.037 -0.028 0.000 0.710 128 A CB -0.637 18.346 19.000 -0.028 0.000 0.780 128 A HN 0.853 nan 8.150 nan 0.000 0.473 129 D N -1.832 118.496 120.400 -0.120 0.000 2.312 129 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 129 D C -0.731 175.149 176.300 -0.700 0.000 0.964 129 D CA 1.155 54.963 54.000 -0.319 0.000 0.877 129 D CB -0.045 40.608 40.800 -0.245 0.000 0.924 129 D HN 0.514 nan 8.370 nan 0.000 0.515 130 Y N 0.434 120.749 120.300 0.025 0.000 2.274 130 Y HA 0.187 4.737 4.550 -0.000 0.000 0.323 130 Y C -0.692 175.221 175.900 0.022 0.000 1.171 130 Y CA -1.315 56.802 58.100 0.028 0.000 1.163 130 Y CB 1.044 39.529 38.460 0.041 0.000 1.183 130 Y HN -0.336 nan 8.280 nan 0.000 0.424 131 D N 1.461 121.922 120.400 0.101 0.000 2.382 131 D HA 0.357 4.997 4.640 -0.000 0.000 0.245 131 D C 1.078 177.422 176.300 0.074 0.000 1.120 131 D CA 0.335 54.372 54.000 0.061 0.000 0.890 131 D CB 1.782 42.600 40.800 0.030 0.000 1.201 131 D HN 0.678 nan 8.370 nan 0.000 0.433 132 A N 2.601 125.449 122.820 0.047 0.000 1.972 132 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 132 A C 2.175 179.760 177.584 0.003 0.000 1.169 132 A CA 1.062 53.118 52.037 0.032 0.000 0.635 132 A CB -0.529 18.486 19.000 0.025 0.000 0.810 132 A HN 0.639 nan 8.150 nan 0.000 0.446 133 L N -0.525 120.696 121.223 -0.003 0.000 2.017 133 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 133 L C 1.471 178.315 176.870 -0.043 0.000 1.073 133 L CA 1.784 56.606 54.840 -0.030 0.000 0.745 133 L CB -0.273 41.778 42.059 -0.014 0.000 0.894 133 L HN 0.402 nan 8.230 nan 0.000 0.432 134 D N -1.107 119.293 120.400 0.000 0.000 2.369 134 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 134 D C 2.097 178.409 176.300 0.019 0.000 1.077 134 D CA 0.331 54.334 54.000 0.005 0.000 0.842 134 D CB 0.629 41.453 40.800 0.039 0.000 0.947 134 D HN 0.357 nan 8.370 nan 0.000 0.509 135 I N 1.672 122.260 120.570 0.029 0.000 2.233 135 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 135 I C 2.653 178.780 176.117 0.017 0.000 1.093 135 I CA 0.915 62.249 61.300 0.056 0.000 1.380 135 I CB -0.098 37.936 38.000 0.056 0.000 1.067 135 I HN -0.086 nan 8.210 nan 0.000 0.413 136 A N 0.816 123.559 122.820 -0.129 0.000 1.902 136 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 136 A C 2.008 179.336 177.584 -0.426 0.000 1.181 136 A CA 1.811 53.557 52.037 -0.486 0.000 0.623 136 A CB -0.738 17.826 19.000 -0.726 0.000 0.818 136 A HN 0.395 nan 8.150 nan 0.000 0.443 137 N N -0.035 118.535 118.700 -0.216 0.000 2.247 137 N HA -0.150 4.590 4.740 -0.000 0.000 0.189 137 N C 1.484 176.951 175.510 -0.072 0.000 1.009 137 N CA 1.180 54.149 53.050 -0.136 0.000 0.872 137 N CB -0.322 38.122 38.487 -0.072 0.000 0.980 137 N HN 0.561 nan 8.380 nan 0.000 0.436 138 R N -0.372 120.119 120.500 -0.015 0.000 2.334 138 R HA 0.287 4.627 4.340 -0.000 0.000 0.216 138 R C 0.266 176.608 176.300 0.070 0.000 0.905 138 R CA 0.262 56.381 56.100 0.031 0.000 1.064 138 R CB 0.797 31.133 30.300 0.059 0.000 1.046 138 R HN 0.184 nan 8.270 nan 0.000 0.508 139 I N 0.716 121.348 120.570 0.104 0.000 2.864 139 I HA 0.154 4.324 4.170 -0.000 0.000 0.328 139 I C 0.343 176.557 176.117 0.161 0.000 1.436 139 I CA -0.598 60.822 61.300 0.200 0.000 0.821 139 I CB 1.304 39.517 38.000 0.355 0.000 2.121 139 I HN -0.009 nan 8.210 nan 0.000 0.582 140 G N 1.982 110.777 108.800 -0.009 0.000 2.349 140 G HA2 0.072 4.032 3.960 -0.000 0.000 0.232 140 G HA3 0.072 4.032 3.960 -0.000 0.000 0.232 140 G C -0.884 174.044 174.900 0.047 0.000 1.240 140 G CA 0.613 45.632 45.100 -0.135 0.000 0.870 140 G HN 0.506 nan 8.290 nan 0.000 0.528 141 Y N -0.552 119.753 120.300 0.008 0.000 2.479 141 Y HA 0.712 5.262 4.550 -0.000 0.000 0.338 141 Y C -0.371 175.520 175.900 -0.015 0.000 1.055 141 Y CA -1.574 56.521 58.100 -0.008 0.000 1.023 141 Y CB 1.020 39.456 38.460 -0.041 0.000 1.287 141 Y HN 0.453 nan 8.280 nan 0.000 0.447 142 I N 0.000 120.665 120.570 0.159 0.000 2.984 142 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 142 I CA 0.000 61.353 61.300 0.089 0.000 1.566 142 I CB 0.000 38.030 38.000 0.050 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494