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 3tgk_1_E DATA FIRST_RESID 15 DATA SEQUENCE KXXGGYTcQE NSVPYQVSLN XXSGYHFcGG SLINDQWVVS AAHcYKSRIQ DATA SEQUENCE XVRLGEHNIN VLEGNEQFVN AAKIIKHPNF DRKTLNNDIM LIKLSSPVKL DATA SEQUENCE NARVATVALP SXScAPXAGT QcLISGWGNX XXXXVNEPDL LQcLDAPLLP DATA SEQUENCE QADcEASYPG KITDNMVcVF LEGKDScQGN SGGPVVcNGE XXXXLQGIVS DATA SEQUENCE WGYXGcLPDN PGVYTKVcNY VDWIQDTIAA N 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.629 176.600 0.048 0.000 0.988 15 K CA 0.000 56.314 56.287 0.044 0.000 0.838 15 K CB 0.000 32.521 32.500 0.034 0.000 1.064 19 G N -0.166 108.655 108.800 0.034 0.000 2.588 19 G HA2 0.573 4.533 3.960 0.000 0.000 0.278 19 G HA3 0.573 4.533 3.960 0.000 0.000 0.278 19 G C -0.321 174.606 174.900 0.045 0.000 1.307 19 G CA -0.069 45.016 45.100 -0.025 0.000 1.016 19 G HN 0.879 nan 8.290 nan 0.000 0.503 20 Y N -3.499 116.794 120.300 -0.011 0.000 2.581 20 Y HA 0.659 5.209 4.550 0.000 0.000 0.345 20 Y C 0.040 175.926 175.900 -0.023 0.000 1.036 20 Y CA -1.444 56.648 58.100 -0.013 0.000 1.042 20 Y CB 0.540 38.995 38.460 -0.008 0.000 1.289 20 Y HN 0.440 nan 8.280 nan 0.000 0.471 21 T N 2.343 116.973 114.554 0.127 0.000 2.870 21 T HA 0.193 4.543 4.350 0.000 0.000 0.300 21 T C -0.009 174.766 174.700 0.125 0.000 0.989 21 T CA -0.297 61.832 62.100 0.049 0.000 1.139 21 T CB -0.315 68.606 68.868 0.087 0.000 0.920 21 T HN 0.774 nan 8.240 nan 0.000 0.537 22 c N 3.573 122.177 118.600 0.008 0.000 2.689 22 c HA 0.194 4.764 4.570 0.000 0.000 0.409 22 c C 1.189 175.345 174.090 0.110 0.000 1.293 22 c CA -0.771 55.586 56.329 0.046 0.000 2.136 22 c CB -0.379 42.087 42.510 -0.073 0.000 2.719 22 c HN 0.823 nan 8.230 nan 0.000 0.644 23 Q N 1.498 121.332 119.800 0.057 0.000 2.337 23 Q HA 0.061 4.401 4.340 0.000 0.000 0.270 23 Q C 0.298 176.193 176.000 -0.175 0.000 1.002 23 Q CA 0.067 55.852 55.803 -0.031 0.000 0.888 23 Q CB 0.484 29.212 28.738 -0.017 0.000 1.222 23 Q HN 0.794 nan 8.270 nan 0.000 0.400 24 E N 4.039 124.000 120.200 -0.398 0.000 2.652 24 E HA -0.243 4.108 4.350 0.000 0.000 0.255 24 E C -0.428 176.001 176.600 -0.286 0.000 0.952 24 E CA 0.352 56.344 56.400 -0.680 0.000 0.947 24 E CB 0.163 29.506 29.700 -0.595 0.000 0.912 24 E HN 0.806 nan 8.360 nan 0.000 0.489 25 N N 2.433 121.018 118.700 -0.192 0.000 2.714 25 N HA -0.234 4.506 4.740 0.000 0.000 0.250 25 N C 0.521 175.977 175.510 -0.091 0.000 1.117 25 N CA 1.136 54.133 53.050 -0.089 0.000 0.719 25 N CB -1.567 36.882 38.487 -0.062 0.000 1.081 25 N HN 0.550 nan 8.380 nan 0.000 0.557 26 S N -1.811 113.827 115.700 -0.103 0.000 2.558 26 S HA 0.175 4.646 4.470 0.000 0.000 0.217 26 S C 0.745 175.272 174.600 -0.122 0.000 0.975 26 S CA 0.177 58.330 58.200 -0.079 0.000 0.912 26 S CB 0.620 63.791 63.200 -0.048 0.000 0.776 26 S HN 0.099 nan 8.310 nan 0.000 0.526 27 V N 3.498 123.279 119.914 -0.222 0.000 2.320 27 V HA 0.347 4.467 4.120 0.000 0.000 0.257 27 V C -1.796 173.984 176.094 -0.522 0.000 0.996 27 V CA -1.466 60.538 62.300 -0.493 0.000 0.928 27 V CB 0.968 32.489 31.823 -0.504 0.000 1.169 27 V HN 0.218 nan 8.190 nan 0.000 0.475 28 P HA -0.128 nan 4.420 nan 0.000 0.230 28 P C 0.985 178.231 177.300 -0.090 0.000 1.158 28 P CA 1.111 64.123 63.100 -0.147 0.000 0.769 28 P CB 0.048 31.734 31.700 -0.024 0.000 0.807 29 Y N -1.398 118.915 120.300 0.022 0.000 2.482 29 Y HA 0.374 4.924 4.550 0.000 0.000 0.270 29 Y C 1.181 177.103 175.900 0.038 0.000 1.152 29 Y CA -1.093 57.024 58.100 0.028 0.000 1.292 29 Y CB -1.302 37.171 38.460 0.021 0.000 1.070 29 Y HN -0.138 nan 8.280 nan 0.000 0.528 30 Q N 2.747 122.440 119.800 -0.177 0.000 2.313 30 Q HA 0.431 4.771 4.340 0.000 0.000 0.266 30 Q C -0.424 175.644 176.000 0.114 0.000 0.989 30 Q CA -0.411 55.376 55.803 -0.025 0.000 0.890 30 Q CB 1.234 29.857 28.738 -0.191 0.000 1.200 30 Q HN 0.344 nan 8.270 nan 0.000 0.396 31 V N 0.628 120.644 119.914 0.170 0.000 3.074 31 V HA 0.859 4.979 4.120 0.000 0.000 0.314 31 V C -0.736 175.481 176.094 0.204 0.000 1.117 31 V CA -0.724 61.661 62.300 0.143 0.000 1.014 31 V CB 2.004 33.858 31.823 0.051 0.000 1.057 31 V HN 0.734 nan 8.190 nan 0.000 0.438 32 S N 2.060 117.773 115.700 0.023 0.000 2.473 32 S HA 0.717 5.187 4.470 0.000 0.000 0.307 32 S C -0.791 173.705 174.600 -0.174 0.000 1.094 32 S CA -0.741 57.429 58.200 -0.051 0.000 1.070 32 S CB 0.735 63.705 63.200 -0.383 0.000 1.019 32 S HN 0.796 nan 8.310 nan 0.000 0.480 33 L N 5.145 126.164 121.223 -0.340 0.000 2.275 33 L HA 0.556 4.896 4.340 0.000 0.000 0.288 33 L C 0.507 177.038 176.870 -0.566 0.000 1.046 33 L CA -0.676 53.861 54.840 -0.506 0.000 0.805 33 L CB 1.049 42.625 42.059 -0.806 0.000 1.193 33 L HN 0.670 nan 8.230 nan 0.000 0.426 38 G N 0.727 109.442 108.800 -0.143 0.000 3.382 38 G HA2 0.079 4.039 3.960 0.000 0.000 0.214 38 G HA3 0.079 4.039 3.960 0.000 0.000 0.214 38 G C -0.480 174.477 174.900 0.095 0.000 1.025 38 G CA 0.385 45.463 45.100 -0.037 0.000 0.869 38 G HN 1.171 nan 8.290 nan 0.000 0.458 39 Y N -0.793 119.556 120.300 0.082 0.000 2.670 39 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 39 Y C -0.452 175.535 175.900 0.145 0.000 1.185 39 Y CA -1.707 56.447 58.100 0.091 0.000 1.053 39 Y CB 0.272 38.779 38.460 0.077 0.000 1.298 39 Y HN 0.300 nan 8.280 nan 0.000 0.459 40 H N 1.840 121.039 119.070 0.214 0.000 2.848 40 H HA 0.285 4.842 4.556 0.000 0.000 0.317 40 H C -0.162 175.325 175.328 0.265 0.000 1.046 40 H CA 0.257 56.342 56.048 0.062 0.000 1.470 40 H CB 0.489 30.195 29.762 -0.094 0.000 1.483 40 H HN 0.667 nan 8.280 nan 0.000 0.548 41 F N 1.146 120.769 119.950 -0.544 0.000 2.834 41 F HA 0.440 4.967 4.527 0.000 0.000 0.332 41 F C -0.526 175.069 175.800 -0.341 0.000 1.056 41 F CA -0.692 57.142 58.000 -0.277 0.000 1.178 41 F CB 0.019 38.923 39.000 -0.161 0.000 1.037 41 F HN 0.465 nan 8.300 nan 0.000 0.580 42 c N 0.391 118.298 118.600 -1.154 0.000 3.306 42 c HA 0.786 5.356 4.570 0.000 0.000 0.335 42 c C 0.572 174.411 174.090 -0.419 0.000 1.382 42 c CA -0.466 55.486 56.329 -0.627 0.000 1.254 42 c CB 1.205 43.361 42.510 -0.589 0.000 1.555 42 c HN 0.699 nan 8.230 nan 0.000 0.463 43 G N -0.325 108.428 108.800 -0.079 0.000 2.753 43 G HA2 0.871 4.831 3.960 0.000 0.000 0.285 43 G HA3 0.871 4.831 3.960 0.000 0.000 0.285 43 G C -0.384 174.520 174.900 0.007 0.000 1.344 43 G CA 0.084 45.240 45.100 0.093 0.000 1.050 43 G HN 1.510 nan 8.290 nan 0.000 0.532 44 G N -1.913 106.930 108.800 0.071 0.000 2.451 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 44 G C -1.433 173.535 174.900 0.114 0.000 1.427 44 G CA -0.255 44.880 45.100 0.058 0.000 0.792 44 G HN 0.916 nan 8.290 nan 0.000 0.498 45 S N -0.779 114.992 115.700 0.119 0.000 2.521 45 S HA 0.554 5.024 4.470 0.000 0.000 0.295 45 S C -0.904 173.781 174.600 0.141 0.000 1.098 45 S CA -0.509 57.792 58.200 0.169 0.000 0.999 45 S CB 1.766 65.054 63.200 0.147 0.000 1.034 45 S HN 0.784 nan 8.310 nan 0.000 0.483 46 L N 4.793 126.116 121.223 0.166 0.000 2.283 46 L HA 0.456 4.796 4.340 0.000 0.000 0.287 46 L C 0.596 177.536 176.870 0.116 0.000 1.073 46 L CA 0.119 55.040 54.840 0.135 0.000 0.822 46 L CB 0.030 42.167 42.059 0.129 0.000 1.186 46 L HN 0.817 nan 8.230 nan 0.000 0.436 47 I N 1.253 121.887 120.570 0.107 0.000 3.941 47 I HA 0.397 4.567 4.170 0.000 0.000 0.321 47 I C -0.038 176.121 176.117 0.069 0.000 1.284 47 I CA -0.138 61.202 61.300 0.066 0.000 1.226 47 I CB -0.113 37.912 38.000 0.041 0.000 1.045 47 I HN 0.682 nan 8.210 nan 0.000 0.420 48 N N -0.018 118.751 118.700 0.116 0.000 3.046 48 N HA 0.035 4.775 4.740 0.000 0.000 0.243 48 N C -0.036 175.552 175.510 0.131 0.000 1.452 48 N CA -0.106 53.013 53.050 0.114 0.000 0.882 48 N CB 0.335 38.890 38.487 0.113 0.000 1.425 48 N HN -0.001 nan 8.380 nan 0.000 0.517 49 D N -1.160 119.304 120.400 0.106 0.000 2.384 49 D HA -0.181 4.459 4.640 0.000 0.000 0.222 49 D C 0.424 176.763 176.300 0.066 0.000 0.976 49 D CA 1.362 55.409 54.000 0.079 0.000 0.915 49 D CB 0.136 40.971 40.800 0.058 0.000 0.896 49 D HN 0.713 nan 8.370 nan 0.000 0.523 50 Q N -1.764 118.099 119.800 0.106 0.000 2.064 50 Q HA 0.209 4.550 4.340 0.000 0.000 0.213 50 Q C -1.261 174.631 176.000 -0.181 0.000 0.779 50 Q CA -0.483 55.298 55.803 -0.036 0.000 1.032 50 Q CB 0.647 29.338 28.738 -0.079 0.000 1.203 50 Q HN 0.133 nan 8.270 nan 0.000 0.457 51 W N -0.161 121.135 121.300 -0.006 0.000 2.998 51 W HA 0.597 5.257 4.660 0.000 0.000 0.335 51 W C -0.922 175.597 176.519 -0.000 0.000 1.110 51 W CA -0.624 56.714 57.345 -0.011 0.000 1.230 51 W CB 1.634 31.078 29.460 -0.027 0.000 1.405 51 W HN -0.294 nan 8.180 nan 0.000 0.493 52 V N 3.395 123.455 119.914 0.245 0.000 2.680 52 V HA 0.594 4.714 4.120 0.000 0.000 0.309 52 V C -0.942 175.255 176.094 0.170 0.000 1.052 52 V CA -1.176 61.218 62.300 0.157 0.000 0.908 52 V CB 2.026 33.895 31.823 0.077 0.000 1.001 52 V HN 0.307 nan 8.190 nan 0.000 0.431 53 V N 3.741 123.731 119.914 0.128 0.000 2.513 53 V HA 0.877 4.997 4.120 0.000 0.000 0.299 53 V C -0.085 176.052 176.094 0.072 0.000 1.035 53 V CA 0.469 62.837 62.300 0.113 0.000 0.889 53 V CB 1.941 33.824 31.823 0.100 0.000 0.988 53 V HN 1.047 nan 8.190 nan 0.000 0.440 54 S N 4.276 120.005 115.700 0.048 0.000 2.880 54 S HA 0.879 5.349 4.470 0.000 0.000 0.308 54 S C -0.611 173.955 174.600 -0.057 0.000 1.195 54 S CA 0.021 58.216 58.200 -0.008 0.000 0.866 54 S CB 1.594 64.773 63.200 -0.035 0.000 1.254 54 S HN 1.472 nan 8.310 nan 0.000 0.571 55 A N 0.564 123.301 122.820 -0.138 0.000 2.310 55 A HA 0.761 5.082 4.320 0.000 0.000 0.299 55 A C 1.128 178.529 177.584 -0.306 0.000 1.147 55 A CA 0.144 52.044 52.037 -0.229 0.000 0.818 55 A CB 0.512 19.314 19.000 -0.329 0.000 1.096 55 A HN 1.359 nan 8.150 nan 0.000 0.495 56 A N 1.000 123.560 122.820 -0.433 0.000 1.972 56 A HA -0.143 4.177 4.320 0.000 0.000 0.219 56 A C 1.684 178.980 177.584 -0.481 0.000 1.169 56 A CA 1.709 53.365 52.037 -0.634 0.000 0.635 56 A CB -0.942 17.205 19.000 -1.422 0.000 0.810 56 A HN 1.065 nan 8.150 nan 0.000 0.446 57 H N -2.461 116.421 119.070 -0.313 0.000 2.563 57 H HA 0.037 4.593 4.556 0.000 0.000 0.272 57 H C 1.062 176.463 175.328 0.121 0.000 1.005 57 H CA 1.051 57.127 56.048 0.048 0.000 1.171 57 H CB -0.570 29.303 29.762 0.184 0.000 1.351 57 H HN 0.387 nan 8.280 nan 0.000 0.602 58 c N 1.198 119.703 118.600 -0.159 0.000 2.673 58 c HA 0.089 4.659 4.570 0.000 0.000 0.274 58 c C 0.736 174.943 174.090 0.196 0.000 1.276 58 c CA -0.717 55.641 56.329 0.049 0.000 1.701 58 c CB -2.259 40.199 42.510 -0.088 0.000 1.836 58 c HN 0.567 nan 8.230 nan 0.000 0.596 59 Y N 2.974 123.296 120.300 0.037 0.000 2.712 59 Y HA 0.254 4.805 4.550 0.000 0.000 0.333 59 Y C 0.361 176.273 175.900 0.020 0.000 1.225 59 Y CA 0.945 59.069 58.100 0.041 0.000 1.499 59 Y CB 0.128 38.605 38.460 0.027 0.000 1.288 59 Y HN 0.214 nan 8.280 nan 0.000 0.575 60 K N 2.924 122.725 120.400 -0.999 0.000 2.527 60 K HA 0.180 4.500 4.320 0.000 0.000 0.260 60 K C 0.501 176.499 176.600 -1.003 0.000 0.937 60 K CA -0.063 55.716 56.287 -0.846 0.000 0.826 60 K CB 2.119 34.298 32.500 -0.535 0.000 1.359 60 K HN 0.689 nan 8.250 nan 0.000 0.434 61 S N 1.254 116.583 115.700 -0.618 0.000 2.402 61 S HA -0.049 4.421 4.470 0.000 0.000 0.229 61 S C 0.642 175.124 174.600 -0.196 0.000 1.021 61 S CA 0.624 58.642 58.200 -0.304 0.000 0.974 61 S CB 0.011 63.154 63.200 -0.094 0.000 0.800 61 S HN 0.477 nan 8.310 nan 0.000 0.484 62 R N 0.383 120.764 120.500 -0.198 0.000 2.439 62 R HA 0.695 5.035 4.340 0.000 0.000 0.310 62 R C -1.391 174.843 176.300 -0.110 0.000 0.955 62 R CA -0.317 55.709 56.100 -0.123 0.000 0.853 62 R CB 1.544 31.787 30.300 -0.096 0.000 1.171 62 R HN 0.295 nan 8.270 nan 0.000 0.449 63 I N 2.106 122.639 120.570 -0.061 0.000 2.569 63 I HA 0.263 4.433 4.170 0.000 0.000 0.290 63 I C -0.293 175.817 176.117 -0.011 0.000 1.088 63 I CA -0.719 60.578 61.300 -0.004 0.000 1.047 63 I CB 2.456 40.467 38.000 0.019 0.000 1.237 63 I HN 0.506 nan 8.210 nan 0.000 0.421 67 R N 4.001 124.371 120.500 -0.216 0.000 2.310 67 R HA 0.804 5.144 4.340 0.000 0.000 0.324 67 R C -1.367 174.783 176.300 -0.249 0.000 0.955 67 R CA -0.637 55.237 56.100 -0.376 0.000 0.830 67 R CB 1.779 31.753 30.300 -0.543 0.000 1.154 67 R HN 0.508 nan 8.270 nan 0.000 0.458 68 L N 0.417 121.514 121.223 -0.209 0.000 2.334 68 L HA 0.579 4.919 4.340 0.000 0.000 0.270 68 L C 1.293 178.118 176.870 -0.075 0.000 1.018 68 L CA -0.210 54.578 54.840 -0.087 0.000 0.811 68 L CB 1.584 43.620 42.059 -0.038 0.000 1.271 68 L HN 0.832 nan 8.230 nan 0.000 0.443 69 G N -0.449 108.348 108.800 -0.006 0.000 2.160 69 G HA2 -0.200 3.760 3.960 0.000 0.000 0.251 69 G HA3 -0.200 3.760 3.960 0.000 0.000 0.251 69 G C 0.155 175.080 174.900 0.042 0.000 1.008 69 G CA -0.196 44.914 45.100 0.016 0.000 0.724 69 G HN 0.496 nan 8.290 nan 0.000 0.514 70 E N -1.194 119.051 120.200 0.075 0.000 2.313 70 E HA 0.538 4.888 4.350 0.000 0.000 0.272 70 E C 0.757 177.577 176.600 0.367 0.000 1.038 70 E CA -0.350 56.131 56.400 0.135 0.000 0.863 70 E CB 1.605 31.291 29.700 -0.023 0.000 1.060 70 E HN 0.475 nan 8.360 nan 0.000 0.402 71 H N 1.154 120.360 119.070 0.228 0.000 1.920 71 H HA 0.113 4.669 4.556 0.000 0.000 0.186 71 H C -0.186 175.342 175.328 0.334 0.000 0.924 71 H CA 0.100 56.297 56.048 0.249 0.000 1.039 71 H CB 0.461 30.285 29.762 0.103 0.000 1.126 71 H HN 0.311 nan 8.280 nan 0.000 0.379 72 N N 1.799 120.558 118.700 0.098 0.000 2.485 72 N HA 0.086 4.826 4.740 0.000 0.000 0.243 72 N C 0.905 176.395 175.510 -0.033 0.000 0.987 72 N CA -0.154 52.906 53.050 0.016 0.000 0.940 72 N CB 0.326 38.836 38.487 0.039 0.000 1.122 72 N HN 0.617 nan 8.380 nan 0.000 0.509 73 I N -0.145 120.319 120.570 -0.178 0.000 3.334 73 I HA 0.090 4.260 4.170 0.000 0.000 0.282 73 I C 0.219 176.240 176.117 -0.159 0.000 1.313 73 I CA 0.505 61.608 61.300 -0.328 0.000 1.396 73 I CB -0.089 37.456 38.000 -0.760 0.000 1.054 73 I HN 0.128 nan 8.210 nan 0.000 0.495 74 N N 0.736 119.389 118.700 -0.079 0.000 2.236 74 N HA 0.249 4.989 4.740 0.000 0.000 0.196 74 N C -0.354 175.160 175.510 0.006 0.000 1.114 74 N CA 0.297 53.331 53.050 -0.027 0.000 0.859 74 N CB 1.305 39.783 38.487 -0.015 0.000 0.982 74 N HN 0.199 nan 8.380 nan 0.000 0.493 75 V N 1.271 121.194 119.914 0.015 0.000 2.760 75 V HA 0.289 4.409 4.120 0.000 0.000 0.309 75 V C -0.691 175.439 176.094 0.059 0.000 1.077 75 V CA -1.111 61.211 62.300 0.037 0.000 0.910 75 V CB 2.791 34.638 31.823 0.039 0.000 1.008 75 V HN -0.102 nan 8.190 nan 0.000 0.424 76 L N 3.775 125.040 121.223 0.070 0.000 2.407 76 L HA 0.370 4.710 4.340 0.000 0.000 0.282 76 L C 1.005 177.922 176.870 0.079 0.000 1.110 76 L CA 0.853 55.752 54.840 0.098 0.000 0.863 76 L CB 0.395 42.502 42.059 0.080 0.000 1.207 76 L HN 0.759 nan 8.230 nan 0.000 0.454 77 E N 3.246 123.499 120.200 0.087 0.000 2.340 77 E HA 0.249 4.599 4.350 0.000 0.000 0.194 77 E C 1.356 177.996 176.600 0.067 0.000 0.996 77 E CA 0.626 57.071 56.400 0.074 0.000 0.869 77 E CB 0.237 29.988 29.700 0.084 0.000 0.835 77 E HN 1.011 nan 8.360 nan 0.000 0.493 78 G N 1.116 109.964 108.800 0.079 0.000 2.253 78 G HA2 -0.270 3.690 3.960 0.000 0.000 0.209 78 G HA3 -0.270 3.690 3.960 0.000 0.000 0.209 78 G C 0.748 175.689 174.900 0.068 0.000 0.997 78 G CA 0.208 45.349 45.100 0.067 0.000 0.640 78 G HN 0.286 nan 8.290 nan 0.000 0.496 79 N N 0.776 119.516 118.700 0.067 0.000 2.236 79 N HA 0.316 5.056 4.740 0.000 0.000 0.196 79 N C 0.195 175.737 175.510 0.054 0.000 1.114 79 N CA 0.041 53.123 53.050 0.054 0.000 0.859 79 N CB 0.412 38.924 38.487 0.041 0.000 0.982 79 N HN 0.509 nan 8.380 nan 0.000 0.493 80 E N 1.134 121.378 120.200 0.073 0.000 2.383 80 E HA 0.156 4.506 4.350 0.000 0.000 0.264 80 E C -0.357 176.300 176.600 0.095 0.000 1.050 80 E CA 0.314 56.727 56.400 0.023 0.000 0.896 80 E CB 0.679 30.363 29.700 -0.026 0.000 0.982 80 E HN 0.119 nan 8.360 nan 0.000 0.424 81 Q N 1.476 121.266 119.800 -0.015 0.000 2.321 81 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 81 Q C -1.313 174.683 176.000 -0.008 0.000 1.032 81 Q CA -0.635 55.224 55.803 0.092 0.000 0.784 81 Q CB 1.340 30.103 28.738 0.043 0.000 1.264 81 Q HN 0.396 nan 8.270 nan 0.000 0.448 82 F N 1.776 121.714 119.950 -0.019 0.000 2.402 82 F HA 0.498 5.025 4.527 0.000 0.000 0.355 82 F C -0.251 175.532 175.800 -0.029 0.000 1.123 82 F CA -0.837 57.147 58.000 -0.027 0.000 1.021 82 F CB 1.303 40.286 39.000 -0.029 0.000 1.160 82 F HN 0.129 nan 8.300 nan 0.000 0.451 83 V N 3.071 123.039 119.914 0.090 0.000 2.709 83 V HA 0.417 4.537 4.120 0.000 0.000 0.308 83 V C -0.418 175.681 176.094 0.009 0.000 1.062 83 V CA -1.172 61.151 62.300 0.039 0.000 0.901 83 V CB 1.973 33.797 31.823 0.002 0.000 1.003 83 V HN 0.546 nan 8.190 nan 0.000 0.425 84 N N 2.208 120.907 118.700 -0.002 0.000 2.530 84 N HA 0.547 5.287 4.740 0.000 0.000 0.277 84 N C 0.090 175.570 175.510 -0.051 0.000 1.168 84 N CA -0.160 52.878 53.050 -0.020 0.000 0.979 84 N CB 1.774 40.251 38.487 -0.018 0.000 1.141 84 N HN 0.948 nan 8.380 nan 0.000 0.459 85 A N 0.747 123.534 122.820 -0.056 0.000 2.409 85 A HA 0.505 4.826 4.320 0.000 0.000 0.267 85 A C 0.948 178.481 177.584 -0.084 0.000 1.127 85 A CA -0.128 51.861 52.037 -0.080 0.000 0.795 85 A CB 0.179 19.143 19.000 -0.060 0.000 1.061 85 A HN 0.760 nan 8.150 nan 0.000 0.502 86 A N 3.008 125.754 122.820 -0.124 0.000 1.924 86 A HA 0.261 4.581 4.320 0.000 0.000 0.211 86 A C 0.927 178.455 177.584 -0.093 0.000 1.198 86 A CA 0.871 52.842 52.037 -0.110 0.000 0.657 86 A CB 0.139 19.055 19.000 -0.141 0.000 0.852 86 A HN 0.699 nan 8.150 nan 0.000 0.454 87 K N -0.355 119.966 120.400 -0.132 0.000 2.427 87 K HA 0.666 4.986 4.320 0.000 0.000 0.252 87 K C -1.861 174.726 176.600 -0.021 0.000 0.931 87 K CA -0.287 55.960 56.287 -0.067 0.000 0.793 87 K CB 2.314 34.761 32.500 -0.088 0.000 1.211 87 K HN 0.182 nan 8.250 nan 0.000 0.426 88 I N 4.060 124.677 120.570 0.077 0.000 2.410 88 I HA 0.389 4.559 4.170 0.000 0.000 0.286 88 I C -0.739 175.494 176.117 0.193 0.000 1.009 88 I CA -0.590 60.800 61.300 0.150 0.000 1.111 88 I CB 1.341 39.467 38.000 0.209 0.000 1.262 88 I HN 0.400 nan 8.210 nan 0.000 0.443 89 I N 6.695 127.397 120.570 0.220 0.000 2.420 89 I HA 0.350 4.520 4.170 0.000 0.000 0.282 89 I C -0.122 176.168 176.117 0.289 0.000 1.019 89 I CA -0.652 60.790 61.300 0.237 0.000 1.130 89 I CB 1.038 39.186 38.000 0.247 0.000 1.262 89 I HN 0.439 nan 8.210 nan 0.000 0.454 90 K N 3.794 124.314 120.400 0.200 0.000 2.098 90 K HA 0.274 4.594 4.320 0.000 0.000 0.257 90 K C 0.126 176.832 176.600 0.178 0.000 0.999 90 K CA -0.790 55.580 56.287 0.139 0.000 0.924 90 K CB 0.791 33.299 32.500 0.013 0.000 1.028 90 K HN 0.493 nan 8.250 nan 0.000 0.466 91 H N 4.013 123.021 119.070 -0.104 0.000 2.928 91 H HA -0.009 4.548 4.556 0.000 0.000 0.338 91 H C -1.628 173.639 175.328 -0.102 0.000 1.047 91 H CA -1.064 54.740 56.048 -0.406 0.000 1.435 91 H CB 1.107 30.459 29.762 -0.684 0.000 1.428 91 H HN 0.393 nan 8.280 nan 0.000 0.590 92 P HA -0.117 nan 4.420 nan 0.000 0.221 92 P C 0.211 177.559 177.300 0.079 0.000 1.145 92 P CA 1.020 64.079 63.100 -0.068 0.000 0.795 92 P CB 0.497 32.133 31.700 -0.106 0.000 0.775 93 N N -0.848 118.022 118.700 0.284 0.000 2.273 93 N HA 0.073 4.813 4.740 0.000 0.000 0.231 93 N C -0.051 175.571 175.510 0.188 0.000 1.134 93 N CA -0.458 52.724 53.050 0.219 0.000 0.856 93 N CB -0.516 38.094 38.487 0.206 0.000 1.068 93 N HN 0.116 nan 8.380 nan 0.000 0.510 94 F N 2.422 122.410 119.950 0.063 0.000 2.578 94 F HA 0.094 4.621 4.527 0.000 0.000 0.376 94 F C 0.393 176.184 175.800 -0.016 0.000 1.085 94 F CA -0.589 57.407 58.000 -0.007 0.000 1.260 94 F CB 0.492 39.490 39.000 -0.003 0.000 1.095 94 F HN -0.071 nan 8.300 nan 0.000 0.573 95 D N 6.397 126.400 120.400 -0.663 0.000 2.381 95 D HA 0.223 4.863 4.640 0.000 0.000 0.235 95 D C 0.734 176.415 176.300 -1.032 0.000 1.068 95 D CA -0.409 53.193 54.000 -0.664 0.000 0.832 95 D CB 1.075 41.689 40.800 -0.310 0.000 1.101 95 D HN 0.730 nan 8.370 nan 0.000 0.515 96 R N 2.415 122.350 120.500 -0.941 0.000 2.237 96 R HA -0.050 4.290 4.340 0.000 0.000 0.219 96 R C 1.541 177.644 176.300 -0.329 0.000 1.080 96 R CA 0.912 56.637 56.100 -0.625 0.000 0.995 96 R CB 0.564 30.677 30.300 -0.312 0.000 0.875 96 R HN 0.319 nan 8.270 nan 0.000 0.462 97 K N -0.576 119.640 120.400 -0.307 0.000 2.141 97 K HA -0.007 4.313 4.320 0.000 0.000 0.202 97 K C 2.037 178.476 176.600 -0.269 0.000 1.045 97 K CA 1.468 57.616 56.287 -0.231 0.000 0.971 97 K CB 0.331 32.724 32.500 -0.177 0.000 0.795 97 K HN 0.159 nan 8.250 nan 0.000 0.459 98 T N -1.245 113.149 114.554 -0.268 0.000 3.057 98 T HA 0.131 4.481 4.350 0.000 0.000 0.254 98 T C 0.962 175.477 174.700 -0.308 0.000 1.094 98 T CA 0.072 62.011 62.100 -0.269 0.000 1.088 98 T CB -0.130 68.638 68.868 -0.166 0.000 0.934 98 T HN 0.228 nan 8.240 nan 0.000 0.497 99 L N -0.147 120.926 121.223 -0.249 0.000 4.496 99 L HA -0.169 4.171 4.340 0.000 0.000 0.419 99 L C 0.166 177.102 176.870 0.110 0.000 1.139 99 L CA 0.190 55.005 54.840 -0.042 0.000 0.975 99 L CB -2.607 39.319 42.059 -0.223 0.000 2.099 99 L HN 0.375 nan 8.230 nan 0.000 0.818 100 N N 1.711 120.425 118.700 0.023 0.000 2.513 100 N HA 0.181 4.921 4.740 0.000 0.000 0.268 100 N C 0.627 176.207 175.510 0.117 0.000 1.180 100 N CA 0.995 54.085 53.050 0.066 0.000 0.948 100 N CB 0.219 38.709 38.487 0.005 0.000 1.083 100 N HN 0.292 nan 8.380 nan 0.000 0.455 101 N N 0.357 119.106 118.700 0.081 0.000 2.758 101 N HA -0.216 4.524 4.740 0.000 0.000 0.248 101 N C -1.534 173.948 175.510 -0.047 0.000 1.076 101 N CA 0.448 53.440 53.050 -0.097 0.000 0.696 101 N CB -0.963 37.371 38.487 -0.255 0.000 0.979 101 N HN 0.588 nan 8.380 nan 0.000 0.550 102 D N 1.290 121.713 120.400 0.039 0.000 2.545 102 D HA 0.365 5.006 4.640 0.000 0.000 0.227 102 D C -0.389 175.771 176.300 -0.233 0.000 1.150 102 D CA 0.240 54.215 54.000 -0.042 0.000 1.046 102 D CB 0.002 40.918 40.800 0.192 0.000 1.098 102 D HN 0.468 nan 8.370 nan 0.000 0.502 103 I N 1.983 122.339 120.570 -0.357 0.000 2.827 103 I HA 0.452 4.622 4.170 0.000 0.000 0.298 103 I C -1.807 174.225 176.117 -0.142 0.000 1.235 103 I CA -0.907 60.223 61.300 -0.283 0.000 1.021 103 I CB 1.837 39.548 38.000 -0.483 0.000 1.259 103 I HN 0.169 nan 8.210 nan 0.000 0.427 104 M N 7.432 127.046 119.600 0.023 0.000 2.465 104 M HA 0.526 5.006 4.480 0.000 0.000 0.284 104 M C -2.340 174.096 176.300 0.227 0.000 1.212 104 M CA -0.591 54.803 55.300 0.155 0.000 0.910 104 M CB 2.247 34.871 32.600 0.040 0.000 1.725 104 M HN 0.523 nan 8.290 nan 0.000 0.477 105 L N 4.656 126.059 121.223 0.300 0.000 2.334 105 L HA 0.669 5.009 4.340 0.000 0.000 0.276 105 L C -1.103 175.943 176.870 0.293 0.000 1.014 105 L CA -0.770 54.250 54.840 0.300 0.000 0.815 105 L CB 2.147 44.368 42.059 0.270 0.000 1.268 105 L HN 0.677 nan 8.230 nan 0.000 0.428 106 I N 2.871 123.590 120.570 0.248 0.000 2.466 106 I HA 0.330 4.500 4.170 0.000 0.000 0.289 106 I C -0.416 175.597 176.117 -0.172 0.000 1.026 106 I CA -0.583 60.748 61.300 0.052 0.000 1.078 106 I CB 2.069 40.079 38.000 0.017 0.000 1.249 106 I HN 0.494 nan 8.210 nan 0.000 0.429 107 K N 7.189 127.259 120.400 -0.549 0.000 2.183 107 K HA 0.594 4.914 4.320 0.000 0.000 0.274 107 K C -0.952 175.328 176.600 -0.534 0.000 1.009 107 K CA -0.560 55.073 56.287 -1.091 0.000 0.888 107 K CB 1.100 32.684 32.500 -1.526 0.000 1.078 107 K HN 0.555 nan 8.250 nan 0.000 0.459 108 L N 2.737 123.699 121.223 -0.435 0.000 2.418 108 L HA 0.115 4.455 4.340 0.000 0.000 0.265 108 L C 1.601 178.350 176.870 -0.203 0.000 1.143 108 L CA -0.376 54.323 54.840 -0.234 0.000 0.809 108 L CB 1.358 43.326 42.059 -0.152 0.000 1.124 108 L HN 0.804 nan 8.230 nan 0.000 0.456 109 S N 0.087 115.711 115.700 -0.127 0.000 2.383 109 S HA -0.106 4.364 4.470 0.000 0.000 0.229 109 S C 0.591 175.142 174.600 -0.081 0.000 1.030 109 S CA 1.432 59.576 58.200 -0.094 0.000 1.002 109 S CB -0.078 63.087 63.200 -0.059 0.000 0.829 109 S HN 0.850 nan 8.310 nan 0.000 0.467 110 S N -0.471 115.187 115.700 -0.070 0.000 2.579 110 S HA 0.614 5.084 4.470 0.000 0.000 0.272 110 S C -3.480 171.094 174.600 -0.043 0.000 1.141 110 S CA -1.771 56.400 58.200 -0.049 0.000 0.843 110 S CB 1.524 64.708 63.200 -0.026 0.000 1.122 110 S HN -0.144 nan 8.310 nan 0.000 0.468 111 P HA 0.282 nan 4.420 nan 0.000 0.269 111 P C 0.066 177.367 177.300 0.001 0.000 1.209 111 P CA -0.482 62.613 63.100 -0.009 0.000 0.776 111 P CB 0.331 32.036 31.700 0.007 0.000 0.876 112 V N -0.225 119.695 119.914 0.009 0.000 3.134 112 V HA 0.467 4.587 4.120 0.000 0.000 0.313 112 V C 0.014 176.122 176.094 0.023 0.000 1.069 112 V CA -0.850 61.460 62.300 0.017 0.000 1.048 112 V CB 0.753 32.587 31.823 0.018 0.000 1.119 112 V HN 0.261 nan 8.190 nan 0.000 0.461 113 K N 2.501 122.916 120.400 0.025 0.000 2.262 113 K HA 0.554 4.874 4.320 0.000 0.000 0.282 113 K C -0.839 175.778 176.600 0.029 0.000 1.066 113 K CA -0.179 56.124 56.287 0.026 0.000 0.901 113 K CB 0.992 33.507 32.500 0.025 0.000 1.089 113 K HN 0.578 nan 8.250 nan 0.000 0.476 114 L N 4.227 125.468 121.223 0.030 0.000 2.331 114 L HA 0.234 4.574 4.340 0.000 0.000 0.278 114 L C 0.241 177.129 176.870 0.029 0.000 1.106 114 L CA -0.198 54.663 54.840 0.034 0.000 0.824 114 L CB 0.232 42.313 42.059 0.037 0.000 1.142 114 L HN 0.832 nan 8.230 nan 0.000 0.443 115 N N 1.644 120.362 118.700 0.029 0.000 3.439 115 N HA 0.423 5.163 4.740 0.000 0.000 0.313 115 N C 0.223 175.747 175.510 0.024 0.000 1.598 115 N CA -0.251 52.814 53.050 0.024 0.000 0.830 115 N CB 0.661 39.161 38.487 0.022 0.000 1.849 115 N HN 0.285 nan 8.380 nan 0.000 0.598 116 A N -0.576 122.255 122.820 0.018 0.000 2.019 116 A HA -0.034 4.286 4.320 0.000 0.000 0.219 116 A C 1.677 179.267 177.584 0.010 0.000 1.164 116 A CA 1.081 53.127 52.037 0.014 0.000 0.644 116 A CB -0.624 18.381 19.000 0.008 0.000 0.805 116 A HN 0.570 nan 8.150 nan 0.000 0.449 117 R N -1.507 118.999 120.500 0.011 0.000 2.290 117 R HA 0.241 4.581 4.340 0.000 0.000 0.197 117 R C -0.792 175.514 176.300 0.010 0.000 0.913 117 R CA 0.208 56.311 56.100 0.005 0.000 1.040 117 R CB 0.651 30.956 30.300 0.009 0.000 0.992 117 R HN 0.247 nan 8.270 nan 0.000 0.500 118 V N 1.179 121.106 119.914 0.022 0.000 2.419 118 V HA 0.627 4.747 4.120 0.000 0.000 0.287 118 V C -0.635 175.489 176.094 0.049 0.000 1.017 118 V CA -0.708 61.611 62.300 0.032 0.000 0.844 118 V CB 1.333 33.173 31.823 0.029 0.000 1.011 118 V HN 0.222 nan 8.190 nan 0.000 0.429 119 A N 3.305 126.169 122.820 0.073 0.000 2.569 119 A HA 0.990 5.310 4.320 0.000 0.000 0.290 119 A C -0.068 177.600 177.584 0.140 0.000 1.136 119 A CA -0.250 51.844 52.037 0.094 0.000 0.710 119 A CB 2.020 21.077 19.000 0.095 0.000 1.303 119 A HN 0.802 nan 8.150 nan 0.000 0.413 120 T N -1.923 112.700 114.554 0.114 0.000 2.927 120 T HA 0.640 4.990 4.350 0.000 0.000 0.281 120 T C -0.334 174.407 174.700 0.068 0.000 0.998 120 T CA -0.500 61.662 62.100 0.104 0.000 1.019 120 T CB 1.329 70.235 68.868 0.063 0.000 1.061 120 T HN 1.672 nan 8.240 nan 0.000 0.518 121 V N 0.702 120.600 119.914 -0.026 0.000 2.628 121 V HA 0.756 4.876 4.120 0.000 0.000 0.306 121 V C 0.172 176.187 176.094 -0.131 0.000 1.045 121 V CA -0.849 61.326 62.300 -0.210 0.000 0.905 121 V CB 1.214 32.655 31.823 -0.637 0.000 0.997 121 V HN 1.419 nan 8.190 nan 0.000 0.436 122 A N 6.333 129.079 122.820 -0.124 0.000 2.407 122 A HA 0.606 4.926 4.320 0.000 0.000 0.248 122 A C -0.174 177.364 177.584 -0.076 0.000 1.082 122 A CA -0.301 51.690 52.037 -0.077 0.000 0.785 122 A CB 0.111 19.074 19.000 -0.061 0.000 1.020 122 A HN 0.906 nan 8.150 nan 0.000 0.489 123 L N 2.924 124.119 121.223 -0.046 0.000 2.439 123 L HA 0.313 4.653 4.340 0.000 0.000 0.261 123 L C -1.704 175.151 176.870 -0.025 0.000 1.153 123 L CA -1.807 53.016 54.840 -0.028 0.000 0.808 123 L CB 0.756 42.807 42.059 -0.013 0.000 1.126 123 L HN 0.522 nan 8.230 nan 0.000 0.460 124 P HA 0.043 nan 4.420 nan 0.000 0.268 124 P C -0.657 176.636 177.300 -0.011 0.000 1.205 124 P CA -0.306 62.786 63.100 -0.014 0.000 0.771 124 P CB 0.814 32.512 31.700 -0.004 0.000 0.858 128 c N 2.606 121.197 118.600 -0.016 0.000 2.499 128 c HA 0.789 5.359 4.570 0.000 0.000 0.386 128 c C 1.375 175.452 174.090 -0.021 0.000 1.293 128 c CA 0.160 56.479 56.329 -0.017 0.000 1.884 128 c CB -0.734 41.765 42.510 -0.019 0.000 2.509 128 c HN 1.027 nan 8.230 nan 0.000 0.566 129 A N 7.186 129.990 122.820 -0.026 0.000 2.488 129 A HA 0.521 4.841 4.320 0.000 0.000 0.249 129 A C -1.310 176.254 177.584 -0.033 0.000 1.083 129 A CA -0.569 51.449 52.037 -0.032 0.000 0.768 129 A CB -0.190 18.785 19.000 -0.042 0.000 1.017 129 A HN 0.784 nan 8.150 nan 0.000 0.496 133 G N 0.315 109.086 108.800 -0.049 0.000 2.213 133 G HA2 -0.082 3.879 3.960 0.000 0.000 0.236 133 G HA3 -0.082 3.879 3.960 0.000 0.000 0.236 133 G C 0.485 175.360 174.900 -0.041 0.000 0.991 133 G CA 0.568 45.644 45.100 -0.040 0.000 0.629 133 G HN 1.716 nan 8.290 nan 0.000 0.517 134 T N 1.563 116.088 114.554 -0.049 0.000 2.853 134 T HA 0.435 4.785 4.350 0.000 0.000 0.298 134 T C 0.355 175.020 174.700 -0.057 0.000 0.978 134 T CA 0.494 62.567 62.100 -0.046 0.000 1.152 134 T CB 1.528 70.367 68.868 -0.049 0.000 0.914 134 T HN 0.494 nan 8.240 nan 0.000 0.539 135 Q N 2.006 121.783 119.800 -0.039 0.000 2.304 135 Q HA 0.380 4.720 4.340 0.000 0.000 0.260 135 Q C -0.961 175.014 176.000 -0.041 0.000 0.965 135 Q CA -0.117 55.666 55.803 -0.035 0.000 0.898 135 Q CB 0.256 28.992 28.738 -0.003 0.000 1.196 135 Q HN 0.810 nan 8.270 nan 0.000 0.402 136 c N 2.733 121.298 118.600 -0.059 0.000 2.913 136 c HA 0.716 5.286 4.570 0.000 0.000 0.322 136 c C -1.179 172.890 174.090 -0.035 0.000 1.292 136 c CA -1.041 55.251 56.329 -0.063 0.000 1.649 136 c CB 1.195 43.631 42.510 -0.123 0.000 2.139 136 c HN 0.855 nan 8.230 nan 0.000 0.475 137 L N 1.814 123.024 121.223 -0.022 0.000 2.325 137 L HA 0.737 5.077 4.340 0.000 0.000 0.281 137 L C -0.975 175.883 176.870 -0.020 0.000 1.004 137 L CA -0.061 54.781 54.840 0.003 0.000 0.823 137 L CB 0.517 42.605 42.059 0.048 0.000 1.236 137 L HN 0.589 nan 8.230 nan 0.000 0.415 138 I N 4.216 124.758 120.570 -0.046 0.000 2.412 138 I HA 0.654 4.824 4.170 0.000 0.000 0.296 138 I C -0.137 175.938 176.117 -0.070 0.000 0.987 138 I CA -0.102 61.173 61.300 -0.041 0.000 1.180 138 I CB 1.936 39.918 38.000 -0.031 0.000 1.340 138 I HN 0.753 nan 8.210 nan 0.000 0.455 139 S N 3.258 118.920 115.700 -0.063 0.000 2.595 139 S HA 1.019 5.489 4.470 0.000 0.000 0.281 139 S C -0.486 174.013 174.600 -0.168 0.000 1.117 139 S CA -0.698 57.400 58.200 -0.170 0.000 0.873 139 S CB 2.329 65.393 63.200 -0.227 0.000 1.108 139 S HN 1.143 nan 8.310 nan 0.000 0.477 140 G N -0.337 108.271 108.800 -0.320 0.000 2.321 140 G HA2 0.377 4.337 3.960 0.000 0.000 0.298 140 G HA3 0.377 4.337 3.960 0.000 0.000 0.298 140 G C -2.114 172.561 174.900 -0.374 0.000 1.385 140 G CA -0.971 43.973 45.100 -0.260 0.000 0.856 140 G HN 0.589 nan 8.290 nan 0.000 0.584 141 W N 0.361 121.590 121.300 -0.119 0.000 2.512 141 W HA 0.624 5.284 4.660 -0.000 0.000 0.335 141 W C 0.687 177.166 176.519 -0.067 0.000 1.088 141 W CA 0.236 57.455 57.345 -0.211 0.000 1.236 141 W CB 2.082 31.210 29.460 -0.552 0.000 1.307 141 W HN 0.917 nan 8.180 nan 0.000 0.567 142 G N 0.986 109.882 108.800 0.161 0.000 2.945 142 G HA2 0.158 4.118 3.960 0.000 0.000 0.156 142 G HA3 0.158 4.118 3.960 0.000 0.000 0.156 142 G C -0.646 174.355 174.900 0.168 0.000 1.375 142 G CA -0.611 44.580 45.100 0.152 0.000 1.039 142 G HN 0.532 nan 8.290 nan 0.000 0.586 150 N N -0.387 118.319 118.700 0.010 0.000 2.254 150 N HA 0.091 4.831 4.740 0.000 0.000 0.190 150 N C 0.197 175.714 175.510 0.013 0.000 1.107 150 N CA -0.061 52.996 53.050 0.012 0.000 0.869 150 N CB 0.277 38.771 38.487 0.012 0.000 0.983 150 N HN 0.427 nan 8.380 nan 0.000 0.487 151 E N 2.597 122.804 120.200 0.011 0.000 2.366 151 E HA 0.266 4.616 4.350 0.000 0.000 0.266 151 E C -2.210 174.398 176.600 0.013 0.000 1.051 151 E CA -1.958 54.450 56.400 0.013 0.000 0.884 151 E CB 0.580 30.287 29.700 0.013 0.000 1.006 151 E HN 0.258 nan 8.360 nan 0.000 0.417 152 P HA 0.071 nan 4.420 nan 0.000 0.271 152 P C -0.462 176.847 177.300 0.015 0.000 1.220 152 P CA 0.035 63.144 63.100 0.014 0.000 0.768 152 P CB 0.580 32.292 31.700 0.020 0.000 0.848 153 D N 3.765 124.174 120.400 0.015 0.000 2.438 153 D HA 0.306 4.946 4.640 0.000 0.000 0.257 153 D C -0.552 175.827 176.300 0.131 0.000 1.148 153 D CA -0.313 53.720 54.000 0.056 0.000 0.902 153 D CB 0.151 40.955 40.800 0.006 0.000 1.062 153 D HN 0.210 nan 8.370 nan 0.000 0.518 154 L N 2.106 123.354 121.223 0.043 0.000 2.343 154 L HA 0.415 4.755 4.340 0.000 0.000 0.275 154 L C 0.410 177.102 176.870 -0.297 0.000 1.056 154 L CA -1.307 53.440 54.840 -0.154 0.000 0.804 154 L CB 1.409 43.308 42.059 -0.267 0.000 1.203 154 L HN 0.179 nan 8.230 nan 0.000 0.440 155 L N 2.876 123.725 121.223 -0.623 0.000 2.513 155 L HA 0.054 4.394 4.340 0.000 0.000 0.272 155 L C -0.077 176.465 176.870 -0.547 0.000 1.187 155 L CA 0.699 54.917 54.840 -1.037 0.000 0.895 155 L CB 0.056 41.567 42.059 -0.912 0.000 1.147 155 L HN 0.496 nan 8.230 nan 0.000 0.483 156 Q N 4.175 123.658 119.800 -0.528 0.000 2.235 156 Q HA 0.455 4.795 4.340 0.000 0.000 0.256 156 Q C -0.905 174.851 176.000 -0.407 0.000 0.951 156 Q CA -0.354 55.232 55.803 -0.362 0.000 0.890 156 Q CB 1.922 30.511 28.738 -0.248 0.000 1.279 156 Q HN 0.724 nan 8.270 nan 0.000 0.444 157 c N 1.572 119.843 118.600 -0.548 0.000 2.707 157 c HA 0.801 5.371 4.570 0.000 0.000 0.313 157 c C -0.883 172.782 174.090 -0.708 0.000 1.209 157 c CA -0.608 55.331 56.329 -0.649 0.000 1.635 157 c CB 1.704 43.722 42.510 -0.820 0.000 2.206 157 c HN 0.775 nan 8.230 nan 0.000 0.485 158 L N 2.619 123.639 121.223 -0.338 0.000 2.543 158 L HA 0.496 4.836 4.340 0.000 0.000 0.265 158 L C -1.523 175.381 176.870 0.057 0.000 0.945 158 L CA 0.164 54.957 54.840 -0.080 0.000 0.869 158 L CB 1.683 43.742 42.059 0.000 0.000 1.294 158 L HN 0.621 nan 8.230 nan 0.000 0.405 159 D N 4.965 125.486 120.400 0.201 0.000 2.274 159 D HA 0.704 5.344 4.640 0.000 0.000 0.239 159 D C -0.599 175.817 176.300 0.193 0.000 1.104 159 D CA 0.145 54.249 54.000 0.173 0.000 0.840 159 D CB 1.967 42.890 40.800 0.204 0.000 1.100 159 D HN 0.730 nan 8.370 nan 0.000 0.477 160 A N 3.742 126.589 122.820 0.044 0.000 2.594 160 A HA 0.675 4.995 4.320 0.000 0.000 0.295 160 A C -2.907 174.554 177.584 -0.206 0.000 1.071 160 A CA -1.268 50.696 52.037 -0.122 0.000 0.685 160 A CB 2.490 21.327 19.000 -0.272 0.000 1.285 160 A HN 0.246 nan 8.150 nan 0.000 0.405 161 P HA 0.516 nan 4.420 nan 0.000 0.287 161 P C -0.737 176.425 177.300 -0.230 0.000 1.270 161 P CA -0.450 62.529 63.100 -0.202 0.000 0.844 161 P CB 0.911 32.524 31.700 -0.145 0.000 1.068 162 L N 2.060 123.183 121.223 -0.167 0.000 2.416 162 L HA 0.243 4.583 4.340 0.000 0.000 0.272 162 L C 0.742 177.540 176.870 -0.120 0.000 1.161 162 L CA -0.348 54.401 54.840 -0.151 0.000 0.845 162 L CB -0.203 41.788 42.059 -0.113 0.000 1.119 162 L HN 0.229 nan 8.230 nan 0.000 0.464 163 L N 4.112 125.270 121.223 -0.108 0.000 2.375 163 L HA 0.484 4.824 4.340 0.000 0.000 0.268 163 L C -2.098 174.745 176.870 -0.046 0.000 1.058 163 L CA -2.081 52.713 54.840 -0.076 0.000 0.803 163 L CB 0.904 42.920 42.059 -0.071 0.000 1.212 163 L HN 0.364 nan 8.230 nan 0.000 0.451 164 P HA 0.049 nan 4.420 nan 0.000 0.271 164 P C -0.078 177.216 177.300 -0.010 0.000 1.218 164 P CA -0.381 62.708 63.100 -0.019 0.000 0.780 164 P CB 0.588 32.281 31.700 -0.012 0.000 0.901 165 Q N 2.095 121.892 119.800 -0.006 0.000 2.112 165 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 165 Q C 2.082 178.091 176.000 0.014 0.000 0.987 165 Q CA 2.392 58.198 55.803 0.004 0.000 0.858 165 Q CB -1.241 27.500 28.738 0.005 0.000 0.905 165 Q HN 0.602 nan 8.270 nan 0.000 0.420 166 A N 0.903 123.730 122.820 0.011 0.000 1.940 166 A HA -0.197 4.123 4.320 0.000 0.000 0.219 166 A C 1.774 179.369 177.584 0.018 0.000 1.176 166 A CA 1.852 53.898 52.037 0.015 0.000 0.631 166 A CB -0.398 18.608 19.000 0.010 0.000 0.814 166 A HN 0.259 nan 8.150 nan 0.000 0.446 167 D N -1.063 119.344 120.400 0.012 0.000 2.149 167 D HA -0.095 4.545 4.640 0.000 0.000 0.201 167 D C 1.963 178.276 176.300 0.023 0.000 0.972 167 D CA 1.097 55.103 54.000 0.010 0.000 0.835 167 D CB -0.641 40.159 40.800 0.001 0.000 0.966 167 D HN 0.430 nan 8.370 nan 0.000 0.476 168 c N 1.089 119.709 118.600 0.033 0.000 2.432 168 c HA -0.113 4.457 4.570 0.000 0.000 0.277 168 c C 2.489 176.652 174.090 0.120 0.000 1.249 168 c CA 0.920 57.292 56.329 0.072 0.000 1.725 168 c CB -0.824 41.707 42.510 0.034 0.000 2.028 168 c HN 0.328 nan 8.230 nan 0.000 0.477 169 E N 0.434 120.683 120.200 0.082 0.000 2.077 169 E HA -0.152 4.198 4.350 0.000 0.000 0.193 169 E C 2.316 178.967 176.600 0.084 0.000 0.989 169 E CA 1.385 57.842 56.400 0.094 0.000 0.800 169 E CB -0.274 29.463 29.700 0.063 0.000 0.746 169 E HN 0.739 nan 8.360 nan 0.000 0.452 170 A N 0.605 123.454 122.820 0.048 0.000 2.015 170 A HA -0.118 4.202 4.320 0.000 0.000 0.219 170 A C 2.237 179.818 177.584 -0.006 0.000 1.163 170 A CA 1.294 53.346 52.037 0.024 0.000 0.646 170 A CB -0.150 18.857 19.000 0.012 0.000 0.806 170 A HN 0.081 nan 8.150 nan 0.000 0.448 171 S N -2.045 113.633 115.700 -0.036 0.000 2.425 171 S HA 0.075 4.545 4.470 0.000 0.000 0.225 171 S C -0.166 174.204 174.600 -0.384 0.000 1.024 171 S CA 0.519 58.590 58.200 -0.215 0.000 0.951 171 S CB -0.187 62.847 63.200 -0.276 0.000 0.796 171 S HN 0.605 nan 8.310 nan 0.000 0.498 172 Y N 1.175 121.483 120.300 0.013 0.000 2.658 172 Y HA 0.374 4.924 4.550 0.000 0.000 0.362 172 Y C -2.874 173.089 175.900 0.105 0.000 1.017 172 Y CA -2.963 55.174 58.100 0.061 0.000 1.134 172 Y CB 0.246 38.708 38.460 0.003 0.000 1.144 172 Y HN 0.020 nan 8.280 nan 0.000 0.655 173 P HA 0.034 nan 4.420 nan 0.000 0.260 173 P C 1.058 178.452 177.300 0.157 0.000 1.185 173 P CA 1.521 64.707 63.100 0.144 0.000 0.763 173 P CB 0.599 32.360 31.700 0.103 0.000 0.776 174 G N 3.064 111.938 108.800 0.124 0.000 2.168 174 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 174 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 174 G C 0.932 175.902 174.900 0.117 0.000 0.977 174 G CA 0.174 45.335 45.100 0.102 0.000 0.659 174 G HN 0.497 nan 8.290 nan 0.000 0.533 175 K N -0.513 119.994 120.400 0.179 0.000 2.373 175 K HA 0.354 4.674 4.320 0.000 0.000 0.200 175 K C 0.847 177.574 176.600 0.212 0.000 1.054 175 K CA 0.015 56.416 56.287 0.190 0.000 1.065 175 K CB 0.887 33.570 32.500 0.305 0.000 0.886 175 K HN 0.412 nan 8.250 nan 0.000 0.546 176 I N 3.089 123.767 120.570 0.180 0.000 2.315 176 I HA 0.110 4.280 4.170 0.000 0.000 0.291 176 I C 0.911 177.084 176.117 0.094 0.000 1.006 176 I CA -0.271 61.114 61.300 0.141 0.000 1.265 176 I CB 0.842 38.901 38.000 0.098 0.000 1.387 176 I HN -0.005 nan 8.210 nan 0.000 0.475 177 T N 0.644 115.252 114.554 0.090 0.000 2.923 177 T HA 0.243 4.593 4.350 0.000 0.000 0.281 177 T C 0.745 175.471 174.700 0.043 0.000 0.995 177 T CA -0.547 61.587 62.100 0.057 0.000 0.985 177 T CB 1.650 70.549 68.868 0.051 0.000 1.114 177 T HN 0.511 nan 8.240 nan 0.000 0.548 178 D N -0.415 119.997 120.400 0.021 0.000 2.350 178 D HA -0.043 4.598 4.640 0.000 0.000 0.216 178 D C 1.044 177.347 176.300 0.004 0.000 0.968 178 D CA 0.620 54.622 54.000 0.004 0.000 0.894 178 D CB -0.222 40.569 40.800 -0.016 0.000 0.909 178 D HN 0.461 nan 8.370 nan 0.000 0.520 179 N N -0.359 118.360 118.700 0.032 0.000 2.268 179 N HA 0.118 4.858 4.740 0.000 0.000 0.204 179 N C -0.264 175.321 175.510 0.124 0.000 1.124 179 N CA 0.188 53.283 53.050 0.076 0.000 0.838 179 N CB 0.442 39.005 38.487 0.125 0.000 0.994 179 N HN 0.334 nan 8.380 nan 0.000 0.489 180 M N -0.068 119.582 119.600 0.084 0.000 2.644 180 M HA 0.474 4.954 4.480 0.000 0.000 0.304 180 M C -0.873 175.446 176.300 0.031 0.000 1.215 180 M CA -0.905 54.438 55.300 0.072 0.000 0.871 180 M CB 3.410 36.054 32.600 0.073 0.000 1.740 180 M HN -0.317 nan 8.290 nan 0.000 0.464 181 V N 0.670 120.596 119.914 0.021 0.000 2.932 181 V HA 0.527 4.647 4.120 0.000 0.000 0.307 181 V C -1.549 174.553 176.094 0.013 0.000 1.147 181 V CA -0.521 61.782 62.300 0.005 0.000 0.951 181 V CB 2.134 33.959 31.823 0.002 0.000 1.031 181 V HN 1.057 nan 8.190 nan 0.000 0.426 182 c N 4.924 123.514 118.600 -0.016 0.000 2.365 182 c HA 0.766 5.336 4.570 0.000 0.000 0.351 182 c C 0.035 174.104 174.090 -0.035 0.000 1.240 182 c CA -0.417 55.913 56.329 0.002 0.000 2.062 182 c CB 0.925 43.428 42.510 -0.012 0.000 2.387 182 c HN 0.692 nan 8.230 nan 0.000 0.537 183 V N 4.320 124.222 119.914 -0.021 0.000 2.443 183 V HA 0.298 4.418 4.120 0.000 0.000 0.272 183 V C -0.792 175.189 176.094 -0.189 0.000 1.002 183 V CA -0.250 61.911 62.300 -0.231 0.000 0.840 183 V CB -0.005 31.461 31.823 -0.596 0.000 1.042 183 V HN 0.694 nan 8.190 nan 0.000 0.446 184 F N 3.314 123.279 119.950 0.024 0.000 2.410 184 F HA 0.441 4.968 4.527 0.000 0.000 0.348 184 F C 1.350 177.159 175.800 0.014 0.000 1.106 184 F CA -0.706 57.304 58.000 0.016 0.000 1.163 184 F CB 0.994 40.004 39.000 0.017 0.000 1.129 184 F HN 0.257 nan 8.300 nan 0.000 0.516 185 L N 2.072 123.379 121.223 0.141 0.000 2.362 185 L HA -0.127 4.213 4.340 0.000 0.000 0.219 185 L C 2.255 179.176 176.870 0.086 0.000 1.134 185 L CA 0.898 55.785 54.840 0.079 0.000 0.807 185 L CB -0.406 41.680 42.059 0.045 0.000 0.927 185 L HN 0.700 nan 8.230 nan 0.000 0.447 186 E N 0.945 121.219 120.200 0.124 0.000 2.489 186 E HA 0.087 4.437 4.350 0.000 0.000 0.193 186 E C 0.711 177.358 176.600 0.079 0.000 1.057 186 E CA 0.536 56.984 56.400 0.080 0.000 0.866 186 E CB 0.101 29.837 29.700 0.059 0.000 0.916 186 E HN 0.232 nan 8.360 nan 0.000 0.500 187 G N 2.219 111.096 108.800 0.129 0.000 3.138 187 G HA2 -0.298 3.662 3.960 0.000 0.000 0.685 187 G HA3 -0.298 3.662 3.960 0.000 0.000 0.685 187 G C -0.650 174.300 174.900 0.083 0.000 0.995 187 G CA 0.143 45.315 45.100 0.119 0.000 0.849 187 G HN 0.301 nan 8.290 nan 0.000 0.537 188 K N 0.543 120.994 120.400 0.085 0.000 6.252 188 K HA -0.057 4.263 4.320 0.000 0.000 0.630 188 K C -0.047 176.713 176.600 0.266 0.000 2.448 188 K CA 1.928 58.310 56.287 0.158 0.000 1.821 188 K CB 0.033 32.613 32.500 0.133 0.000 1.885 188 K HN 1.010 nan 8.250 nan 0.000 0.271 189 D N -0.428 120.082 120.400 0.183 0.000 2.755 189 D HA 0.231 4.871 4.640 0.000 0.000 0.277 189 D C -1.227 175.150 176.300 0.128 0.000 1.261 189 D CA -0.093 54.008 54.000 0.167 0.000 0.759 189 D CB 1.296 42.180 40.800 0.141 0.000 1.279 189 D HN 0.339 nan 8.370 nan 0.000 0.420 190 S N -0.394 115.389 115.700 0.137 0.000 2.632 190 S HA 0.773 5.243 4.470 0.000 0.000 0.271 190 S C 0.069 174.719 174.600 0.083 0.000 1.260 190 S CA -0.497 57.770 58.200 0.112 0.000 1.010 190 S CB 1.618 64.909 63.200 0.153 0.000 0.965 190 S HN 0.641 nan 8.310 nan 0.000 0.534 191 c N 0.267 118.917 118.600 0.084 0.000 3.311 191 c HA 0.548 5.118 4.570 0.000 0.000 0.366 191 c C -1.093 173.065 174.090 0.113 0.000 1.694 191 c CA -0.515 55.868 56.329 0.091 0.000 1.244 191 c CB 1.074 43.636 42.510 0.087 0.000 2.038 191 c HN 1.011 nan 8.230 nan 0.000 0.436 192 Q N 0.561 120.434 119.800 0.122 0.000 2.283 192 Q HA 0.409 4.749 4.340 0.000 0.000 0.301 192 Q C 0.916 177.023 176.000 0.178 0.000 1.063 192 Q CA 2.122 58.014 55.803 0.148 0.000 0.952 192 Q CB 0.165 28.984 28.738 0.135 0.000 1.166 192 Q HN 1.370 nan 8.270 nan 0.000 0.381 193 G N 2.461 111.391 108.800 0.215 0.000 2.284 193 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 193 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 193 G C 0.816 175.912 174.900 0.327 0.000 1.009 193 G CA 0.217 45.499 45.100 0.305 0.000 0.625 193 G HN 0.654 nan 8.290 nan 0.000 0.501 194 N N 0.612 119.442 118.700 0.218 0.000 2.416 194 N HA 0.149 4.889 4.740 0.000 0.000 0.177 194 N C 0.860 176.454 175.510 0.141 0.000 1.036 194 N CA 0.427 53.582 53.050 0.174 0.000 0.901 194 N CB 0.058 38.619 38.487 0.124 0.000 0.976 194 N HN 0.323 nan 8.380 nan 0.000 0.444 195 S N -0.437 115.348 115.700 0.140 0.000 2.599 195 S HA 0.103 4.573 4.470 0.000 0.000 0.303 195 S C 1.361 175.966 174.600 0.008 0.000 1.267 195 S CA 0.920 59.188 58.200 0.113 0.000 1.055 195 S CB 0.444 63.775 63.200 0.219 0.000 0.790 195 S HN 0.636 nan 8.310 nan 0.000 0.500 196 G N 2.403 111.196 108.800 -0.011 0.000 2.253 196 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 196 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 196 G C 0.473 175.395 174.900 0.036 0.000 0.998 196 G CA 0.114 45.193 45.100 -0.036 0.000 0.621 196 G HN 1.150 nan 8.290 nan 0.000 0.524 197 G N 0.913 109.760 108.800 0.079 0.000 2.651 197 G HA2 0.559 4.519 3.960 0.000 0.000 0.260 197 G HA3 0.559 4.519 3.960 0.000 0.000 0.260 197 G C -1.806 173.168 174.900 0.123 0.000 1.216 197 G CA -0.110 45.054 45.100 0.107 0.000 0.913 197 G HN 0.383 nan 8.290 nan 0.000 0.535 198 P HA 0.322 nan 4.420 nan 0.000 0.282 198 P C -0.824 176.526 177.300 0.083 0.000 1.249 198 P CA -0.406 62.771 63.100 0.129 0.000 0.806 198 P CB 1.868 33.709 31.700 0.236 0.000 0.984 199 V N 3.688 123.611 119.914 0.015 0.000 2.357 199 V HA 0.177 4.297 4.120 0.000 0.000 0.281 199 V C 0.114 176.165 176.094 -0.072 0.000 1.015 199 V CA -0.634 61.618 62.300 -0.081 0.000 0.827 199 V CB 1.758 33.443 31.823 -0.231 0.000 1.018 199 V HN 0.266 nan 8.190 nan 0.000 0.432 200 V N 4.149 124.035 119.914 -0.046 0.000 2.398 200 V HA 0.460 4.580 4.120 0.000 0.000 0.286 200 V C -0.155 175.907 176.094 -0.054 0.000 1.026 200 V CA -0.327 61.931 62.300 -0.070 0.000 0.868 200 V CB 1.586 33.364 31.823 -0.075 0.000 0.982 200 V HN 0.958 nan 8.190 nan 0.000 0.443 201 c N 4.732 123.293 118.600 -0.065 0.000 2.346 201 c HA 0.509 5.079 4.570 0.000 0.000 0.326 201 c C 0.467 174.532 174.090 -0.043 0.000 1.224 201 c CA -1.189 55.109 56.329 -0.051 0.000 1.408 201 c CB 0.313 42.785 42.510 -0.062 0.000 2.089 201 c HN 0.957 nan 8.230 nan 0.000 0.456 202 N N 1.735 120.419 118.700 -0.028 0.000 2.740 202 N HA -0.179 4.561 4.740 0.000 0.000 0.248 202 N C 1.034 176.526 175.510 -0.030 0.000 1.062 202 N CA 1.811 54.847 53.050 -0.023 0.000 0.704 202 N CB -1.261 37.212 38.487 -0.023 0.000 0.968 202 N HN 1.730 nan 8.380 nan 0.000 0.547 203 G N -1.313 107.465 108.800 -0.036 0.000 2.168 203 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 203 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 203 G C 0.024 174.867 174.900 -0.095 0.000 0.977 203 G CA 1.091 46.158 45.100 -0.055 0.000 0.659 203 G HN 0.615 nan 8.290 nan 0.000 0.533 210 Q N 2.480 122.252 119.800 -0.047 0.000 2.378 210 Q HA 0.514 4.854 4.340 0.000 0.000 0.216 210 Q C 0.541 176.538 176.000 -0.005 0.000 0.892 210 Q CA 0.751 56.538 55.803 -0.027 0.000 0.931 210 Q CB 1.984 30.691 28.738 -0.052 0.000 1.086 210 Q HN 0.764 nan 8.270 nan 0.000 0.528 211 G N 0.266 109.060 108.800 -0.009 0.000 2.690 211 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 211 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 211 G C -1.435 173.528 174.900 0.104 0.000 1.403 211 G CA -0.561 44.566 45.100 0.045 0.000 0.864 211 G HN 0.014 nan 8.290 nan 0.000 0.480 212 I N 0.796 121.475 120.570 0.181 0.000 2.466 212 I HA 0.259 4.430 4.170 0.000 0.000 0.289 212 I C 0.058 176.324 176.117 0.248 0.000 1.026 212 I CA -1.075 60.326 61.300 0.167 0.000 1.078 212 I CB 2.357 40.403 38.000 0.077 0.000 1.249 212 I HN 0.165 nan 8.210 nan 0.000 0.429 213 V N 5.242 125.304 119.914 0.246 0.000 2.509 213 V HA -0.031 4.089 4.120 0.000 0.000 0.297 213 V C 0.777 176.875 176.094 0.006 0.000 1.014 213 V CA 0.816 63.160 62.300 0.074 0.000 1.127 213 V CB 0.739 32.634 31.823 0.120 0.000 0.925 213 V HN 0.975 nan 8.190 nan 0.000 0.480 214 S N 4.834 120.448 115.700 -0.144 0.000 3.393 214 S HA 0.380 4.851 4.470 0.000 0.000 0.209 214 S C -0.068 174.640 174.600 0.180 0.000 0.897 214 S CA -0.006 58.282 58.200 0.147 0.000 0.825 214 S CB 0.549 63.863 63.200 0.191 0.000 0.898 214 S HN 0.875 nan 8.310 nan 0.000 0.615 215 W N 0.246 121.410 121.300 -0.227 0.000 2.940 215 W HA 0.681 5.341 4.660 0.000 0.000 0.394 215 W C -0.503 175.867 176.519 -0.248 0.000 1.155 215 W CA -0.501 56.721 57.345 -0.204 0.000 1.165 215 W CB 0.384 29.735 29.460 -0.183 0.000 1.492 215 W HN 0.670 nan 8.180 nan 0.000 0.593 216 G N -0.144 108.731 108.800 0.125 0.000 2.355 216 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 216 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 216 G C -2.428 172.716 174.900 0.408 0.000 1.507 216 G CA -0.889 44.200 45.100 -0.018 0.000 0.823 216 G HN 0.414 nan 8.290 nan 0.000 0.569 220 c N 0.804 119.475 118.600 0.118 0.000 3.359 220 c HA 0.776 5.346 4.570 0.000 0.000 0.194 220 c C -0.443 173.704 174.090 0.095 0.000 1.659 220 c CA -0.421 55.969 56.329 0.103 0.000 1.338 220 c CB -2.096 40.469 42.510 0.091 0.000 2.109 220 c HN 0.620 nan 8.230 nan 0.000 0.518 221 L N 1.288 122.562 121.223 0.085 0.000 4.168 221 L HA 0.216 4.556 4.340 0.000 0.000 0.240 221 L C -2.695 174.209 176.870 0.056 0.000 1.025 221 L CA -0.819 54.062 54.840 0.068 0.000 1.024 221 L CB 1.669 43.774 42.059 0.077 0.000 1.660 221 L HN -0.021 nan 8.230 nan 0.000 0.427 222 P HA 0.084 nan 4.420 nan 0.000 0.269 222 P C 0.016 177.321 177.300 0.008 0.000 1.209 222 P CA 0.500 63.620 63.100 0.034 0.000 0.776 222 P CB 0.883 32.600 31.700 0.028 0.000 0.876 223 D N 0.439 120.835 120.400 -0.007 0.000 3.079 223 D HA -0.147 4.493 4.640 0.000 0.000 0.214 223 D C -0.581 175.627 176.300 -0.153 0.000 1.145 223 D CA 1.081 55.046 54.000 -0.058 0.000 0.958 223 D CB -1.693 39.077 40.800 -0.050 0.000 1.117 223 D HN 0.423 nan 8.370 nan 0.000 0.416 224 N N 0.272 118.905 118.700 -0.112 0.000 2.732 224 N HA 0.189 4.929 4.740 0.000 0.000 0.235 224 N C -2.789 172.733 175.510 0.021 0.000 1.466 224 N CA -0.686 52.244 53.050 -0.200 0.000 0.751 224 N CB 1.854 40.277 38.487 -0.107 0.000 1.317 224 N HN 0.178 nan 8.380 nan 0.000 0.525 225 P HA 0.168 nan 4.420 nan 0.000 0.276 225 P C 0.597 177.944 177.300 0.079 0.000 1.252 225 P CA -0.003 63.149 63.100 0.087 0.000 0.802 225 P CB 0.987 32.717 31.700 0.050 0.000 1.035 226 G N -0.024 108.806 108.800 0.050 0.000 2.491 226 G HA2 0.362 4.322 3.960 0.000 0.000 0.238 226 G HA3 0.362 4.322 3.960 0.000 0.000 0.238 226 G C -0.434 174.285 174.900 -0.302 0.000 1.277 226 G CA -0.307 44.705 45.100 -0.146 0.000 0.851 226 G HN 0.337 nan 8.290 nan 0.000 0.573 227 V N 2.003 121.410 119.914 -0.846 0.000 2.483 227 V HA 0.516 4.636 4.120 0.000 0.000 0.295 227 V C -0.839 174.749 176.094 -0.843 0.000 1.035 227 V CA -0.553 61.206 62.300 -0.901 0.000 0.896 227 V CB 1.063 31.775 31.823 -1.851 0.000 0.986 227 V HN 0.628 nan 8.190 nan 0.000 0.447 228 Y N 0.398 120.528 120.300 -0.283 0.000 2.512 228 Y HA 0.472 5.022 4.550 0.000 0.000 0.348 228 Y C 0.633 176.510 175.900 -0.038 0.000 0.990 228 Y CA -0.945 57.084 58.100 -0.119 0.000 1.033 228 Y CB 1.833 40.240 38.460 -0.088 0.000 1.259 228 Y HN 0.522 nan 8.280 nan 0.000 0.461 229 T N 2.613 117.260 114.554 0.155 0.000 2.870 229 T HA 0.063 4.413 4.350 0.000 0.000 0.300 229 T C 0.058 174.852 174.700 0.158 0.000 0.989 229 T CA -0.453 61.728 62.100 0.135 0.000 1.139 229 T CB 0.130 69.031 68.868 0.055 0.000 0.920 229 T HN 0.356 nan 8.240 nan 0.000 0.537 230 K N 4.078 124.589 120.400 0.184 0.000 2.220 230 K HA 0.168 4.488 4.320 0.000 0.000 0.283 230 K C 1.017 177.759 176.600 0.237 0.000 1.098 230 K CA -0.310 56.069 56.287 0.153 0.000 0.928 230 K CB 0.012 32.570 32.500 0.097 0.000 1.214 230 K HN 0.391 nan 8.250 nan 0.000 0.442 231 V N 3.425 123.453 119.914 0.191 0.000 2.469 231 V HA -0.335 3.785 4.120 0.000 0.000 0.251 231 V C 2.312 178.530 176.094 0.207 0.000 1.064 231 V CA 1.852 64.295 62.300 0.238 0.000 1.066 231 V CB -1.028 30.871 31.823 0.126 0.000 0.667 231 V HN 0.982 nan 8.190 nan 0.000 0.461 232 c N 0.144 118.803 118.600 0.098 0.000 2.422 232 c HA -0.059 4.511 4.570 0.000 0.000 0.286 232 c C 2.178 176.265 174.090 -0.006 0.000 1.412 232 c CA 0.535 56.890 56.329 0.042 0.000 1.786 232 c CB -1.645 40.870 42.510 0.008 0.000 1.835 232 c HN 0.562 nan 8.230 nan 0.000 0.533 233 N N -0.072 118.581 118.700 -0.079 0.000 2.467 233 N HA 0.076 4.816 4.740 0.000 0.000 0.184 233 N C 0.492 175.706 175.510 -0.493 0.000 1.106 233 N CA 0.829 53.681 53.050 -0.331 0.000 0.892 233 N CB -0.294 37.869 38.487 -0.540 0.000 0.969 233 N HN 0.781 nan 8.380 nan 0.000 0.454 234 Y N -1.396 118.954 120.300 0.083 0.000 2.588 234 Y HA 0.266 4.816 4.550 0.000 0.000 0.247 234 Y C 1.715 177.741 175.900 0.209 0.000 1.157 234 Y CA -0.287 57.923 58.100 0.184 0.000 1.215 234 Y CB 0.215 38.807 38.460 0.220 0.000 1.245 234 Y HN -0.214 nan 8.280 nan 0.000 0.534 235 V N 0.202 120.240 119.914 0.206 0.000 2.332 235 V HA -0.302 3.818 4.120 0.000 0.000 0.248 235 V C 1.763 177.919 176.094 0.103 0.000 1.055 235 V CA 2.305 64.683 62.300 0.130 0.000 1.038 235 V CB -0.211 31.648 31.823 0.061 0.000 0.651 235 V HN 0.411 nan 8.190 nan 0.000 0.450 236 D N -1.433 119.033 120.400 0.109 0.000 2.144 236 D HA -0.202 4.438 4.640 0.000 0.000 0.200 236 D C 1.778 178.146 176.300 0.113 0.000 0.978 236 D CA 1.419 55.466 54.000 0.079 0.000 0.833 236 D CB -0.216 40.627 40.800 0.072 0.000 0.961 236 D HN 0.680 nan 8.370 nan 0.000 0.470 237 W N 1.891 123.226 121.300 0.058 0.000 2.358 237 W HA -0.101 4.559 4.660 0.000 0.000 0.303 237 W C 2.058 178.583 176.519 0.011 0.000 1.208 237 W CA 1.001 58.387 57.345 0.068 0.000 1.274 237 W CB -0.451 29.132 29.460 0.206 0.000 1.138 237 W HN -0.153 nan 8.180 nan 0.000 0.515 238 I N 0.590 121.146 120.570 -0.023 0.000 2.142 238 I HA -0.386 3.784 4.170 0.000 0.000 0.240 238 I C 2.603 178.465 176.117 -0.425 0.000 1.078 238 I CA 1.921 63.022 61.300 -0.333 0.000 1.343 238 I CB -0.810 37.153 38.000 -0.061 0.000 1.046 238 I HN 0.077 nan 8.210 nan 0.000 0.405 239 Q N 0.332 119.987 119.800 -0.243 0.000 2.084 239 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 239 Q C 1.827 177.664 176.000 -0.273 0.000 0.978 239 Q CA 1.604 57.262 55.803 -0.241 0.000 0.844 239 Q CB -0.141 28.519 28.738 -0.131 0.000 0.898 239 Q HN 0.481 nan 8.270 nan 0.000 0.426 240 D N -0.271 119.984 120.400 -0.241 0.000 2.144 240 D HA -0.102 4.538 4.640 0.000 0.000 0.200 240 D C 1.820 177.931 176.300 -0.316 0.000 0.978 240 D CA 1.351 55.222 54.000 -0.215 0.000 0.833 240 D CB -0.232 40.489 40.800 -0.131 0.000 0.961 240 D HN 0.178 nan 8.370 nan 0.000 0.470 241 T N 0.870 115.108 114.554 -0.527 0.000 2.821 241 T HA -0.016 4.334 4.350 0.000 0.000 0.267 241 T C 2.219 176.570 174.700 -0.582 0.000 1.046 241 T CA 0.408 62.152 62.100 -0.593 0.000 1.139 241 T CB -0.066 68.215 68.868 -0.979 0.000 0.871 241 T HN 0.143 nan 8.240 nan 0.000 0.454 242 I N 1.262 121.358 120.570 -0.789 0.000 2.252 242 I HA -0.147 4.023 4.170 0.000 0.000 0.245 242 I C 2.857 178.743 176.117 -0.385 0.000 1.102 242 I CA 0.996 61.707 61.300 -0.982 0.000 1.385 242 I CB -0.376 36.993 38.000 -1.052 0.000 1.064 242 I HN 0.189 nan 8.210 nan 0.000 0.414 243 A N 0.507 123.159 122.820 -0.280 0.000 1.969 243 A HA -0.049 4.271 4.320 0.000 0.000 0.218 243 A C 2.349 179.889 177.584 -0.074 0.000 1.169 243 A CA 1.643 53.599 52.037 -0.136 0.000 0.635 243 A CB -0.572 18.354 19.000 -0.123 0.000 0.810 243 A HN 0.422 nan 8.150 nan 0.000 0.445 244 A N -1.082 121.682 122.820 -0.093 0.000 2.251 244 A HA 0.208 4.528 4.320 0.000 0.000 0.209 244 A C 0.814 178.408 177.584 0.017 0.000 1.187 244 A CA 0.013 52.026 52.037 -0.040 0.000 0.823 244 A CB -0.122 18.843 19.000 -0.058 0.000 0.846 244 A HN 0.526 nan 8.150 nan 0.000 0.486 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.169 53.050 0.198 0.000 0.885 245 N CB 0.000 38.691 38.487 0.339 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667