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 2f0x_1_A DATA FIRST_RESID 3 DATA SEQUENCE SXTQSLREVI KAXTKARNFE RVLGKITLVS AAPGKVICEX KVEEEHTNAI DATA SEQUENCE GTLHGGLTAT LVDNISTXAL LCTERGAPGV SVDXNITYXS PAKLGEDIVI DATA SEQUENCE TAHVLKQGKT LAFTSVDLTN KATGKLIAQG RHTKHL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.602 174.600 0.003 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.202 63.200 0.002 0.000 0.593 6 Q N 1.618 121.420 119.800 0.004 0.000 2.084 6 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 6 Q C 1.977 177.979 176.000 0.004 0.000 0.978 6 Q CA 2.055 57.861 55.803 0.004 0.000 0.844 6 Q CB -0.121 28.619 28.738 0.003 0.000 0.898 6 Q HN 0.444 nan 8.270 nan 0.000 0.426 7 S N 0.620 116.323 115.700 0.004 0.000 2.356 7 S HA -0.144 4.326 4.470 0.000 0.000 0.223 7 S C 1.752 176.355 174.600 0.006 0.000 1.032 7 S CA 1.016 59.218 58.200 0.005 0.000 1.005 7 S CB -0.273 62.930 63.200 0.004 0.000 0.867 7 S HN 0.284 nan 8.310 nan 0.000 0.449 8 L N 1.523 122.749 121.223 0.006 0.000 2.131 8 L HA 0.039 4.379 4.340 0.000 0.000 0.210 8 L C 2.361 179.234 176.870 0.006 0.000 1.092 8 L CA 1.434 56.278 54.840 0.008 0.000 0.759 8 L CB -0.781 41.283 42.059 0.009 0.000 0.903 8 L HN 0.186 nan 8.230 nan 0.000 0.435 9 R N -0.355 120.148 120.500 0.005 0.000 2.081 9 R HA -0.168 4.172 4.340 0.000 0.000 0.235 9 R C 2.134 178.437 176.300 0.004 0.000 1.131 9 R CA 1.574 57.676 56.100 0.004 0.000 0.960 9 R CB -0.010 30.292 30.300 0.004 0.000 0.856 9 R HN 0.456 nan 8.270 nan 0.000 0.436 10 E N -0.656 119.547 120.200 0.004 0.000 2.072 10 E HA -0.138 4.212 4.350 0.000 0.000 0.190 10 E C 1.978 178.581 176.600 0.005 0.000 0.982 10 E CA 1.349 57.752 56.400 0.004 0.000 0.803 10 E CB 0.064 29.766 29.700 0.004 0.000 0.755 10 E HN 0.127 nan 8.360 nan 0.000 0.453 11 V N 1.975 121.893 119.914 0.006 0.000 2.332 11 V HA -0.272 3.848 4.120 0.000 0.000 0.248 11 V C 2.245 178.343 176.094 0.006 0.000 1.055 11 V CA 1.293 63.597 62.300 0.008 0.000 1.038 11 V CB -0.416 31.413 31.823 0.010 0.000 0.651 11 V HN 0.292 nan 8.190 nan 0.000 0.450 12 I N 0.680 121.252 120.570 0.005 0.000 2.202 12 I HA -0.223 3.947 4.170 0.000 0.000 0.242 12 I C 2.929 179.047 176.117 0.001 0.000 1.091 12 I CA 2.237 63.538 61.300 0.002 0.000 1.368 12 I CB -1.726 36.275 38.000 0.002 0.000 1.058 12 I HN 0.410 nan 8.210 nan 0.000 0.410 13 K N 1.376 121.777 120.400 0.002 0.000 2.074 13 K HA -0.015 4.305 4.320 0.000 0.000 0.209 13 K C 1.586 178.187 176.600 0.001 0.000 1.048 13 K CA 1.274 57.562 56.287 0.002 0.000 0.926 13 K CB -1.303 31.199 32.500 0.002 0.000 0.713 13 K HN 0.495 nan 8.250 nan 0.000 0.444 17 K N 0.975 121.371 120.400 -0.006 0.000 2.438 17 K HA 0.872 5.192 4.320 0.000 0.000 0.206 17 K C 0.640 177.237 176.600 -0.004 0.000 1.081 17 K CA 0.534 56.818 56.287 -0.005 0.000 1.053 17 K CB 0.282 32.781 32.500 -0.002 0.000 0.908 17 K HN 0.677 nan 8.250 nan 0.000 0.556 18 A N 0.373 123.190 122.820 -0.005 0.000 2.448 18 A HA 0.511 4.831 4.320 0.000 0.000 0.239 18 A C 1.742 179.326 177.584 -0.000 0.000 1.080 18 A CA 0.607 52.644 52.037 0.001 0.000 0.779 18 A CB 0.238 19.240 19.000 0.003 0.000 1.026 18 A HN 0.945 nan 8.150 nan 0.000 0.499 19 R N 1.000 121.506 120.500 0.010 0.000 2.279 19 R HA 0.105 4.445 4.340 0.000 0.000 0.195 19 R C 0.764 177.082 176.300 0.030 0.000 0.905 19 R CA 1.165 57.273 56.100 0.014 0.000 1.044 19 R CB -1.284 29.025 30.300 0.016 0.000 1.056 19 R HN 1.025 nan 8.270 nan 0.000 0.535 20 N N -1.168 117.558 118.700 0.042 0.000 2.328 20 N HA 0.107 4.847 4.740 0.000 0.000 0.277 20 N C 0.600 176.175 175.510 0.109 0.000 1.286 20 N CA -0.394 52.706 53.050 0.083 0.000 0.949 20 N CB -0.248 38.289 38.487 0.084 0.000 1.136 20 N HN -0.000 nan 8.380 nan 0.000 0.550 21 F N -0.173 119.780 119.950 0.004 0.000 2.250 21 F HA -0.088 4.439 4.527 -0.000 0.000 0.301 21 F C 1.693 177.497 175.800 0.007 0.000 1.077 21 F CA 1.382 59.384 58.000 0.003 0.000 1.348 21 F CB -0.318 38.682 39.000 0.002 0.000 1.040 21 F HN 0.570 nan 8.300 nan 0.000 0.509 22 E N 0.020 120.246 120.200 0.043 0.000 2.455 22 E HA -0.255 4.095 4.350 0.000 0.000 0.202 22 E C 2.189 178.732 176.600 -0.095 0.000 1.045 22 E CA 0.716 57.101 56.400 -0.025 0.000 0.872 22 E CB -0.295 29.422 29.700 0.029 0.000 0.792 22 E HN 0.563 nan 8.360 nan 0.000 0.542 23 R N 1.126 121.556 120.500 -0.115 0.000 2.120 23 R HA -0.119 4.221 4.340 0.000 0.000 0.234 23 R C 2.169 178.387 176.300 -0.137 0.000 1.123 23 R CA 1.665 57.704 56.100 -0.101 0.000 0.975 23 R CB -0.819 29.431 30.300 -0.084 0.000 0.866 23 R HN 0.227 nan 8.270 nan 0.000 0.446 24 V N -0.886 118.868 119.914 -0.267 0.000 3.383 24 V HA 0.024 4.144 4.120 0.000 0.000 0.272 24 V C 1.536 177.558 176.094 -0.120 0.000 1.181 24 V CA 1.124 63.280 62.300 -0.240 0.000 1.171 24 V CB -0.398 31.136 31.823 -0.481 0.000 0.800 24 V HN 0.294 nan 8.190 nan 0.000 0.515 25 L N 0.385 121.544 121.223 -0.107 0.000 2.766 25 L HA 0.433 4.773 4.340 0.000 0.000 0.242 25 L C 2.423 179.273 176.870 -0.033 0.000 1.136 25 L CA 0.488 55.287 54.840 -0.069 0.000 0.933 25 L CB -0.326 41.697 42.059 -0.059 0.000 1.241 25 L HN 0.385 nan 8.230 nan 0.000 0.522 26 G N 0.576 109.365 108.800 -0.019 0.000 2.516 26 G HA2 -0.228 3.732 3.960 0.000 0.000 0.221 26 G HA3 -0.228 3.732 3.960 0.000 0.000 0.221 26 G C 1.555 176.463 174.900 0.014 0.000 1.107 26 G CA 0.578 45.676 45.100 -0.003 0.000 0.747 26 G HN 0.121 nan 8.290 nan 0.000 0.567 27 K N 0.315 120.738 120.400 0.039 0.000 2.444 27 K HA 0.173 4.493 4.320 0.000 0.000 0.193 27 K C 1.278 177.884 176.600 0.010 0.000 1.024 27 K CA -0.303 56.016 56.287 0.054 0.000 1.077 27 K CB -0.141 32.456 32.500 0.163 0.000 0.833 27 K HN 0.657 nan 8.250 nan 0.000 0.517 28 I N -0.046 120.512 120.570 -0.020 0.000 2.638 28 I HA 0.161 4.331 4.170 0.000 0.000 0.286 28 I C 0.019 176.130 176.117 -0.011 0.000 1.088 28 I CA -0.427 60.855 61.300 -0.029 0.000 1.397 28 I CB 1.033 39.010 38.000 -0.038 0.000 1.414 28 I HN -0.121 nan 8.210 nan 0.000 0.566 29 T N 4.111 118.660 114.554 -0.008 0.000 2.887 29 T HA 0.551 4.901 4.350 0.000 0.000 0.288 29 T C -0.547 174.152 174.700 -0.001 0.000 1.021 29 T CA -0.858 61.240 62.100 -0.002 0.000 1.000 29 T CB 1.860 70.729 68.868 0.001 0.000 1.034 29 T HN 0.675 nan 8.240 nan 0.000 0.467 30 L N 3.335 124.559 121.223 0.001 0.000 2.380 30 L HA 0.482 4.822 4.340 0.000 0.000 0.273 30 L C 0.606 177.477 176.870 0.003 0.000 1.138 30 L CA 0.221 55.062 54.840 0.003 0.000 0.832 30 L CB 0.846 42.908 42.059 0.004 0.000 1.124 30 L HN 0.714 nan 8.230 nan 0.000 0.454 31 V N 2.158 122.074 119.914 0.003 0.000 2.721 31 V HA 0.319 4.439 4.120 0.000 0.000 0.236 31 V C 0.467 176.563 176.094 0.003 0.000 1.116 31 V CA 0.992 63.293 62.300 0.003 0.000 1.148 31 V CB 0.420 32.245 31.823 0.002 0.000 0.886 31 V HN 0.918 nan 8.190 nan 0.000 0.490 32 S N -0.727 114.976 115.700 0.005 0.000 2.550 32 S HA 0.839 5.309 4.470 0.000 0.000 0.270 32 S C -0.944 173.661 174.600 0.009 0.000 1.145 32 S CA -0.078 58.125 58.200 0.006 0.000 0.852 32 S CB 2.169 65.371 63.200 0.004 0.000 1.119 32 S HN 0.801 nan 8.310 nan 0.000 0.465 33 A N 0.885 123.711 122.820 0.009 0.000 2.371 33 A HA 1.030 5.350 4.320 0.000 0.000 0.311 33 A C -0.172 177.419 177.584 0.012 0.000 1.068 33 A CA -0.379 51.665 52.037 0.012 0.000 0.744 33 A CB 1.188 20.195 19.000 0.011 0.000 1.239 33 A HN 2.124 nan 8.150 nan 0.000 0.435 34 A N 2.278 125.108 122.820 0.016 0.000 2.588 34 A HA 0.924 5.244 4.320 0.000 0.000 0.290 34 A C -3.182 174.414 177.584 0.020 0.000 1.136 34 A CA -1.564 50.482 52.037 0.015 0.000 0.681 34 A CB 0.700 19.708 19.000 0.013 0.000 1.282 34 A HN 0.501 nan 8.150 nan 0.000 0.421 35 P HA 0.320 nan 4.420 nan 0.000 0.266 35 P C 0.900 178.220 177.300 0.033 0.000 1.215 35 P CA 2.127 65.240 63.100 0.021 0.000 0.763 35 P CB 0.514 32.225 31.700 0.017 0.000 0.806 36 G N 2.307 111.128 108.800 0.035 0.000 2.166 36 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 36 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 36 G C 0.136 175.085 174.900 0.082 0.000 0.986 36 G CA 0.503 45.634 45.100 0.052 0.000 0.683 36 G HN 0.684 nan 8.290 nan 0.000 0.527 37 K N -0.475 119.965 120.400 0.066 0.000 2.588 37 K HA 0.576 4.896 4.320 0.000 0.000 0.250 37 K C -1.058 175.571 176.600 0.049 0.000 0.972 37 K CA -0.734 55.599 56.287 0.078 0.000 0.821 37 K CB 2.003 34.542 32.500 0.064 0.000 1.249 37 K HN 0.119 nan 8.250 nan 0.000 0.442 38 V N 5.721 125.666 119.914 0.052 0.000 2.604 38 V HA 0.559 4.679 4.120 0.000 0.000 0.305 38 V C -0.479 175.634 176.094 0.032 0.000 1.043 38 V CA -0.772 61.549 62.300 0.035 0.000 0.888 38 V CB 1.824 33.667 31.823 0.033 0.000 0.995 38 V HN 0.674 nan 8.190 nan 0.000 0.429 39 I N 3.597 124.179 120.570 0.020 0.000 2.447 39 I HA 0.527 4.697 4.170 0.000 0.000 0.287 39 I C -0.547 175.576 176.117 0.009 0.000 1.023 39 I CA -0.133 61.175 61.300 0.014 0.000 1.083 39 I CB 1.709 39.714 38.000 0.007 0.000 1.245 39 I HN 0.536 nan 8.210 nan 0.000 0.434 40 C N 4.463 123.766 119.300 0.007 0.000 2.595 40 C HA 0.627 5.087 4.460 0.000 0.000 0.338 40 C C 0.192 175.180 174.990 -0.004 0.000 1.219 40 C CA -0.404 58.614 59.018 0.000 0.000 1.811 40 C CB 2.219 29.958 27.740 -0.002 0.000 2.313 40 C HN 0.736 nan 8.230 nan 0.000 0.499 44 V N 4.500 124.485 119.914 0.119 0.000 2.485 44 V HA 0.107 4.227 4.120 0.000 0.000 0.287 44 V C 0.338 176.551 176.094 0.199 0.000 1.022 44 V CA 0.459 62.889 62.300 0.216 0.000 1.067 44 V CB 0.575 32.471 31.823 0.123 0.000 0.967 44 V HN 0.679 nan 8.190 nan 0.000 0.479 45 E N 2.834 123.175 120.200 0.235 0.000 2.370 45 E HA 0.282 4.632 4.350 0.000 0.000 0.259 45 E C 0.773 177.316 176.600 -0.095 0.000 0.947 45 E CA -0.772 55.620 56.400 -0.013 0.000 0.809 45 E CB 1.667 31.302 29.700 -0.108 0.000 1.300 45 E HN 0.662 nan 8.360 nan 0.000 0.419 46 E N 1.233 121.375 120.200 -0.095 0.000 2.114 46 E HA -0.279 4.071 4.350 0.000 0.000 0.199 46 E C 1.537 178.067 176.600 -0.117 0.000 1.008 46 E CA 2.122 58.476 56.400 -0.076 0.000 0.810 46 E CB 0.023 29.686 29.700 -0.061 0.000 0.739 46 E HN 0.563 nan 8.360 nan 0.000 0.456 47 E N -1.096 118.954 120.200 -0.251 0.000 2.409 47 E HA -0.187 4.163 4.350 0.000 0.000 0.198 47 E C 1.018 177.498 176.600 -0.199 0.000 1.024 47 E CA 1.343 57.587 56.400 -0.259 0.000 0.861 47 E CB -0.267 29.236 29.700 -0.328 0.000 0.788 47 E HN 0.584 nan 8.360 nan 0.000 0.521 48 H N 0.468 119.541 119.070 0.004 0.000 2.652 48 H HA 0.132 4.688 4.556 0.000 0.000 0.274 48 H C 0.393 175.759 175.328 0.063 0.000 1.021 48 H CA 0.230 56.290 56.048 0.020 0.000 1.187 48 H CB 0.723 30.496 29.762 0.019 0.000 1.505 48 H HN 0.180 nan 8.280 nan 0.000 0.530 49 T N -0.428 114.208 114.554 0.136 0.000 2.881 49 T HA 0.241 4.591 4.350 0.000 0.000 0.278 49 T C 0.568 175.365 174.700 0.161 0.000 0.982 49 T CA -1.056 61.120 62.100 0.126 0.000 0.989 49 T CB 1.855 70.764 68.868 0.068 0.000 1.058 49 T HN 0.285 nan 8.240 nan 0.000 0.529 50 N N 0.206 118.980 118.700 0.125 0.000 2.566 50 N HA 0.540 5.280 4.740 0.000 0.000 0.299 50 N C 1.497 177.043 175.510 0.060 0.000 1.277 50 N CA -0.459 52.665 53.050 0.122 0.000 0.965 50 N CB -0.262 38.178 38.487 -0.079 0.000 1.142 50 N HN 0.705 nan 8.380 nan 0.000 0.596 51 A N -0.259 122.581 122.820 0.034 0.000 1.978 51 A HA -0.091 4.229 4.320 0.000 0.000 0.220 51 A C 1.746 179.332 177.584 0.004 0.000 1.170 51 A CA 1.592 53.640 52.037 0.019 0.000 0.636 51 A CB -1.237 17.767 19.000 0.008 0.000 0.810 51 A HN 0.718 nan 8.150 nan 0.000 0.448 52 I N -4.419 116.144 120.570 -0.010 0.000 3.810 52 I HA 0.461 4.631 4.170 0.000 0.000 0.322 52 I C 1.117 177.233 176.117 -0.003 0.000 1.288 52 I CA 0.492 61.785 61.300 -0.011 0.000 1.143 52 I CB -0.485 37.501 38.000 -0.024 0.000 1.012 52 I HN 0.329 nan 8.210 nan 0.000 0.423 53 G N 2.169 110.974 108.800 0.007 0.000 2.143 53 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 53 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 53 G C 0.226 175.139 174.900 0.021 0.000 0.991 53 G CA 0.485 45.594 45.100 0.015 0.000 0.689 53 G HN 0.747 nan 8.290 nan 0.000 0.522 54 T N -2.475 112.090 114.554 0.017 0.000 2.940 54 T HA 0.719 5.069 4.350 0.000 0.000 0.288 54 T C 0.269 174.997 174.700 0.047 0.000 1.045 54 T CA -0.568 61.546 62.100 0.024 0.000 1.018 54 T CB 2.232 71.101 68.868 0.002 0.000 1.151 54 T HN 1.250 nan 8.240 nan 0.000 0.529 55 L N 2.210 123.472 121.223 0.064 0.000 2.601 55 L HA 0.186 4.526 4.340 0.000 0.000 0.277 55 L C 0.289 177.219 176.870 0.100 0.000 1.219 55 L CA 0.355 55.256 54.840 0.102 0.000 0.915 55 L CB -0.818 41.297 42.059 0.093 0.000 1.160 55 L HN 0.877 nan 8.230 nan 0.000 0.494 56 H N 3.468 122.570 119.070 0.054 0.000 2.886 56 H HA 0.233 4.789 4.556 0.000 0.000 0.329 56 H C 1.309 176.662 175.328 0.041 0.000 1.044 56 H CA 0.877 56.944 56.048 0.031 0.000 1.456 56 H CB 1.297 31.090 29.762 0.050 0.000 1.464 56 H HN 0.866 nan 8.280 nan 0.000 0.573 57 G N 2.904 111.660 108.800 -0.073 0.000 2.450 57 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 57 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 57 G C 1.673 176.761 174.900 0.314 0.000 1.130 57 G CA 0.565 45.673 45.100 0.013 0.000 0.760 57 G HN 0.760 nan 8.290 nan 0.000 0.557 58 G N 0.480 109.603 108.800 0.538 0.000 2.421 58 G HA2 -0.046 3.914 3.960 0.000 0.000 0.217 58 G HA3 -0.046 3.914 3.960 0.000 0.000 0.217 58 G C 1.659 176.706 174.900 0.245 0.000 1.143 58 G CA 0.879 46.182 45.100 0.338 0.000 0.784 58 G HN 0.397 nan 8.290 nan 0.000 0.541 59 L N 0.800 122.165 121.223 0.238 0.000 2.156 59 L HA 0.128 4.468 4.340 0.000 0.000 0.208 59 L C 2.745 179.694 176.870 0.131 0.000 1.095 59 L CA 2.046 56.975 54.840 0.149 0.000 0.770 59 L CB -0.841 41.289 42.059 0.118 0.000 0.914 59 L HN 0.111 nan 8.230 nan 0.000 0.439 60 T N -0.139 114.523 114.554 0.181 0.000 2.746 60 T HA -0.125 4.225 4.350 0.000 0.000 0.267 60 T C 1.901 176.662 174.700 0.102 0.000 1.039 60 T CA 1.293 63.482 62.100 0.148 0.000 1.142 60 T CB -0.376 68.647 68.868 0.259 0.000 0.866 60 T HN 0.515 nan 8.240 nan 0.000 0.444 61 A N 1.113 124.020 122.820 0.144 0.000 1.933 61 A HA -0.110 4.210 4.320 0.000 0.000 0.218 61 A C 2.535 180.148 177.584 0.048 0.000 1.175 61 A CA 2.003 54.084 52.037 0.073 0.000 0.628 61 A CB -1.140 17.924 19.000 0.106 0.000 0.814 61 A HN 0.467 nan 8.150 nan 0.000 0.444 62 T N 0.404 115.023 114.554 0.107 0.000 2.746 62 T HA -0.065 4.285 4.350 0.000 0.000 0.267 62 T C 1.803 176.543 174.700 0.066 0.000 1.039 62 T CA 1.397 63.575 62.100 0.130 0.000 1.142 62 T CB -0.342 68.656 68.868 0.217 0.000 0.866 62 T HN 0.360 nan 8.240 nan 0.000 0.444 63 L N 0.541 121.788 121.223 0.039 0.000 2.017 63 L HA -0.083 4.257 4.340 0.000 0.000 0.208 63 L C 2.673 179.548 176.870 0.008 0.000 1.073 63 L CA 0.888 55.735 54.840 0.012 0.000 0.745 63 L CB -0.634 41.424 42.059 -0.003 0.000 0.894 63 L HN 0.133 nan 8.230 nan 0.000 0.432 64 V N -0.127 119.782 119.914 -0.008 0.000 2.255 64 V HA -0.344 3.776 4.120 0.000 0.000 0.247 64 V C 2.340 178.410 176.094 -0.040 0.000 1.051 64 V CA 2.151 64.430 62.300 -0.035 0.000 1.018 64 V CB -0.502 31.270 31.823 -0.086 0.000 0.641 64 V HN 0.533 nan 8.190 nan 0.000 0.445 65 D N 0.179 120.535 120.400 -0.074 0.000 2.103 65 D HA -0.208 4.432 4.640 0.000 0.000 0.190 65 D C 2.039 178.391 176.300 0.088 0.000 0.997 65 D CA 1.758 55.732 54.000 -0.043 0.000 0.833 65 D CB -0.319 40.471 40.800 -0.015 0.000 0.961 65 D HN 0.376 nan 8.370 nan 0.000 0.447 66 N N 0.109 118.849 118.700 0.067 0.000 2.106 66 N HA -0.086 4.654 4.740 0.000 0.000 0.188 66 N C 2.222 177.767 175.510 0.057 0.000 1.029 66 N CA 0.751 53.841 53.050 0.067 0.000 0.848 66 N CB -0.157 38.362 38.487 0.054 0.000 1.007 66 N HN 0.360 nan 8.380 nan 0.000 0.423 67 I N 0.420 121.017 120.570 0.045 0.000 2.493 67 I HA -0.181 3.989 4.170 0.000 0.000 0.254 67 I C 2.544 178.695 176.117 0.057 0.000 1.160 67 I CA 0.525 61.850 61.300 0.041 0.000 1.445 67 I CB -0.301 37.716 38.000 0.029 0.000 1.086 67 I HN 0.090 nan 8.210 nan 0.000 0.433 68 S N 0.352 116.101 115.700 0.082 0.000 2.356 68 S HA -0.111 4.359 4.470 0.000 0.000 0.223 68 S C 1.394 176.044 174.600 0.084 0.000 1.032 68 S CA 1.325 59.592 58.200 0.111 0.000 1.005 68 S CB -0.402 62.941 63.200 0.239 0.000 0.867 68 S HN 0.382 nan 8.310 nan 0.000 0.449 72 L N 0.687 121.912 121.223 0.003 0.000 2.240 72 L HA 0.081 4.421 4.340 0.000 0.000 0.211 72 L C 2.117 178.980 176.870 -0.012 0.000 1.106 72 L CA 0.899 55.730 54.840 -0.015 0.000 0.793 72 L CB -0.269 41.764 42.059 -0.042 0.000 0.927 72 L HN 0.412 nan 8.230 nan 0.000 0.446 73 L N -0.997 120.223 121.223 -0.004 0.000 2.291 73 L HA -0.133 4.207 4.340 0.000 0.000 0.214 73 L C 1.359 178.229 176.870 0.001 0.000 1.120 73 L CA 0.313 55.151 54.840 -0.003 0.000 0.799 73 L CB -0.269 41.792 42.059 0.003 0.000 0.925 73 L HN 0.354 nan 8.230 nan 0.000 0.446 74 C N 0.462 119.765 119.300 0.006 0.000 2.294 74 C HA 0.219 4.679 4.460 0.000 0.000 0.348 74 C C 1.278 176.273 174.990 0.008 0.000 1.355 74 C CA -0.480 58.543 59.018 0.009 0.000 1.774 74 C CB -1.780 25.969 27.740 0.015 0.000 2.259 74 C HN 0.454 nan 8.230 nan 0.000 0.570 75 T N -4.027 110.529 114.554 0.002 0.000 2.907 75 T HA 0.359 4.709 4.350 0.000 0.000 0.290 75 T C 0.715 175.414 174.700 -0.003 0.000 1.066 75 T CA -0.450 61.651 62.100 0.001 0.000 1.012 75 T CB 1.351 70.218 68.868 -0.003 0.000 1.184 75 T HN 0.267 nan 8.240 nan 0.000 0.522 76 E N -0.185 120.014 120.200 -0.002 0.000 2.118 76 E HA -0.180 4.170 4.350 0.000 0.000 0.195 76 E C 2.189 178.784 176.600 -0.009 0.000 0.992 76 E CA 1.028 57.426 56.400 -0.004 0.000 0.804 76 E CB -0.015 29.683 29.700 -0.003 0.000 0.741 76 E HN 0.578 nan 8.360 nan 0.000 0.458 77 R N -0.393 120.099 120.500 -0.014 0.000 2.093 77 R HA -0.074 4.266 4.340 0.000 0.000 0.224 77 R C 1.474 177.761 176.300 -0.021 0.000 1.101 77 R CA 1.199 57.287 56.100 -0.020 0.000 0.979 77 R CB -0.044 30.238 30.300 -0.030 0.000 0.877 77 R HN 0.261 nan 8.270 nan 0.000 0.441 78 G N -0.482 108.306 108.800 -0.019 0.000 2.166 78 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 78 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 78 G C 0.023 174.909 174.900 -0.022 0.000 0.986 78 G CA 0.413 45.503 45.100 -0.017 0.000 0.683 78 G HN 0.656 nan 8.290 nan 0.000 0.527 79 A N 0.561 123.361 122.820 -0.034 0.000 2.366 79 A HA 0.729 5.049 4.320 0.000 0.000 0.272 79 A C 0.087 177.643 177.584 -0.047 0.000 1.135 79 A CA -0.554 51.458 52.037 -0.041 0.000 0.804 79 A CB 0.914 19.880 19.000 -0.056 0.000 1.064 79 A HN 0.159 nan 8.150 nan 0.000 0.499 80 P HA 0.072 nan 4.420 nan 0.000 0.217 80 P C 0.895 178.157 177.300 -0.063 0.000 1.154 80 P CA 1.460 64.538 63.100 -0.036 0.000 0.841 80 P CB -0.120 31.571 31.700 -0.014 0.000 0.788 81 G N -0.691 108.072 108.800 -0.063 0.000 2.781 81 G HA2 -0.108 3.852 3.960 0.000 0.000 0.683 81 G HA3 -0.108 3.852 3.960 0.000 0.000 0.683 81 G C -0.817 174.053 174.900 -0.051 0.000 1.390 81 G CA -0.442 44.610 45.100 -0.081 0.000 0.850 81 G HN 0.228 nan 8.290 nan 0.000 0.557 82 V N 0.650 120.548 119.914 -0.027 0.000 2.581 82 V HA 0.639 4.759 4.120 0.000 0.000 0.303 82 V C 0.957 177.038 176.094 -0.022 0.000 1.041 82 V CA -0.240 62.060 62.300 0.001 0.000 0.907 82 V CB 1.808 33.653 31.823 0.036 0.000 0.994 82 V HN 1.070 nan 8.190 nan 0.000 0.442 83 S N 2.314 118.023 115.700 0.015 0.000 2.549 83 S HA 0.238 4.708 4.470 0.000 0.000 0.286 83 S C 0.744 175.369 174.600 0.042 0.000 1.314 83 S CA -0.358 57.883 58.200 0.068 0.000 1.062 83 S CB 1.267 64.606 63.200 0.232 0.000 0.865 83 S HN 0.536 nan 8.310 nan 0.000 0.498 84 V N 2.008 121.940 119.914 0.031 0.000 2.996 84 V HA 0.253 4.373 4.120 0.000 0.000 0.235 84 V C 0.414 176.539 176.094 0.052 0.000 1.205 84 V CA 0.599 62.910 62.300 0.017 0.000 1.225 84 V CB 0.151 31.968 31.823 -0.012 0.000 0.995 84 V HN 0.699 nan 8.190 nan 0.000 0.484 88 I N 1.405 121.917 120.570 -0.096 0.000 2.569 88 I HA 0.375 4.545 4.170 0.000 0.000 0.290 88 I C -0.670 175.264 176.117 -0.305 0.000 1.088 88 I CA -0.562 60.587 61.300 -0.251 0.000 1.047 88 I CB 2.491 40.279 38.000 -0.355 0.000 1.237 88 I HN 0.373 nan 8.210 nan 0.000 0.421 89 T N 4.878 119.230 114.554 -0.337 0.000 2.770 89 T HA 0.544 4.894 4.350 0.000 0.000 0.283 89 T C -0.693 173.826 174.700 -0.302 0.000 0.988 89 T CA -0.323 61.651 62.100 -0.211 0.000 0.957 89 T CB 0.444 69.258 68.868 -0.089 0.000 0.930 89 T HN 0.190 nan 8.240 nan 0.000 0.443 93 P HA 0.580 nan 4.420 nan 0.000 0.274 93 P C -0.966 176.358 177.300 0.040 0.000 1.231 93 P CA -0.372 62.752 63.100 0.040 0.000 0.790 93 P CB 0.569 32.280 31.700 0.018 0.000 0.951 94 A N 0.801 123.648 122.820 0.045 0.000 2.271 94 A HA 0.633 4.953 4.320 0.000 0.000 0.317 94 A C 0.221 177.828 177.584 0.039 0.000 1.245 94 A CA -0.552 51.511 52.037 0.042 0.000 0.857 94 A CB 0.011 19.041 19.000 0.050 0.000 1.175 94 A HN 0.540 nan 8.150 nan 0.000 0.512 95 K N 1.914 122.334 120.400 0.033 0.000 2.087 95 K HA 0.669 4.989 4.320 0.000 0.000 0.255 95 K C -0.017 176.605 176.600 0.037 0.000 0.988 95 K CA -0.519 55.786 56.287 0.030 0.000 0.915 95 K CB 0.473 32.986 32.500 0.022 0.000 1.043 95 K HN 1.214 nan 8.250 nan 0.000 0.457 96 L N 1.217 122.462 121.223 0.035 0.000 2.525 96 L HA 0.342 4.682 4.340 0.000 0.000 0.278 96 L C 1.466 178.356 176.870 0.034 0.000 1.218 96 L CA 2.182 57.046 54.840 0.039 0.000 0.878 96 L CB 0.134 42.208 42.059 0.026 0.000 1.127 96 L HN 1.249 nan 8.230 nan 0.000 0.492 97 G N 2.386 111.211 108.800 0.041 0.000 2.225 97 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 97 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 97 G C 0.300 175.219 174.900 0.033 0.000 0.988 97 G CA 0.312 45.432 45.100 0.033 0.000 0.625 97 G HN 0.765 nan 8.290 nan 0.000 0.527 98 E N 1.282 121.504 120.200 0.036 0.000 2.360 98 E HA 0.335 4.685 4.350 0.000 0.000 0.269 98 E C -0.743 175.875 176.600 0.029 0.000 1.022 98 E CA -0.482 55.936 56.400 0.029 0.000 0.887 98 E CB 0.317 30.034 29.700 0.029 0.000 0.990 98 E HN 0.239 nan 8.360 nan 0.000 0.426 99 D N 4.560 124.973 120.400 0.021 0.000 2.249 99 D HA 0.233 4.873 4.640 0.000 0.000 0.246 99 D C 0.034 176.341 176.300 0.011 0.000 1.114 99 D CA -0.108 53.902 54.000 0.016 0.000 0.854 99 D CB 0.798 41.605 40.800 0.013 0.000 1.132 99 D HN 0.397 nan 8.370 nan 0.000 0.461 100 I N -1.182 119.391 120.570 0.006 0.000 2.603 100 I HA 0.577 4.747 4.170 0.000 0.000 0.300 100 I C -0.753 175.362 176.117 -0.003 0.000 1.017 100 I CA -0.975 60.326 61.300 0.002 0.000 1.098 100 I CB 1.971 39.972 38.000 0.001 0.000 1.279 100 I HN -0.113 nan 8.210 nan 0.000 0.437 101 V N 6.247 126.161 119.914 -0.000 0.000 2.435 101 V HA 0.426 4.546 4.120 0.000 0.000 0.290 101 V C -0.198 175.897 176.094 0.001 0.000 1.030 101 V CA -0.382 61.918 62.300 -0.001 0.000 0.881 101 V CB 1.518 33.342 31.823 0.000 0.000 0.983 101 V HN 0.521 nan 8.190 nan 0.000 0.445 102 I N 3.978 124.549 120.570 0.001 0.000 2.354 102 I HA 0.396 4.566 4.170 0.000 0.000 0.286 102 I C 0.334 176.461 176.117 0.016 0.000 1.007 102 I CA 0.212 61.516 61.300 0.006 0.000 1.167 102 I CB 1.585 39.585 38.000 0.000 0.000 1.320 102 I HN 0.496 nan 8.210 nan 0.000 0.458 103 T N 5.695 120.264 114.554 0.025 0.000 2.756 103 T HA 0.796 5.146 4.350 0.000 0.000 0.290 103 T C -0.146 174.603 174.700 0.082 0.000 0.985 103 T CA -0.597 61.526 62.100 0.038 0.000 0.955 103 T CB 1.176 70.055 68.868 0.018 0.000 0.930 103 T HN 0.622 nan 8.240 nan 0.000 0.451 104 A N 3.848 126.726 122.820 0.097 0.000 2.355 104 A HA 0.832 5.152 4.320 0.000 0.000 0.317 104 A C -0.674 177.030 177.584 0.199 0.000 1.094 104 A CA -0.911 51.206 52.037 0.134 0.000 0.764 104 A CB 0.653 19.701 19.000 0.081 0.000 1.230 104 A HN 1.105 nan 8.150 nan 0.000 0.448 105 H N -1.190 117.898 119.070 0.029 0.000 2.996 105 H HA 0.671 5.227 4.556 -0.000 0.000 0.368 105 H C -1.452 173.900 175.328 0.039 0.000 1.185 105 H CA -1.180 54.884 56.048 0.028 0.000 1.160 105 H CB 1.214 30.988 29.762 0.021 0.000 1.820 105 H HN 0.355 nan 8.280 nan 0.000 0.547 106 V N 4.168 124.088 119.914 0.011 0.000 2.488 106 V HA -0.004 4.116 4.120 0.000 0.000 0.277 106 V C 1.147 177.205 176.094 -0.060 0.000 1.046 106 V CA -0.205 62.072 62.300 -0.038 0.000 0.986 106 V CB 0.571 32.403 31.823 0.015 0.000 0.989 106 V HN 0.786 nan 8.190 nan 0.000 0.475 107 L N 3.317 124.487 121.223 -0.087 0.000 2.127 107 L HA 0.199 4.539 4.340 0.000 0.000 0.203 107 L C 0.841 177.727 176.870 0.028 0.000 1.080 107 L CA 0.833 55.643 54.840 -0.051 0.000 0.768 107 L CB -0.006 42.014 42.059 -0.065 0.000 0.924 107 L HN 0.735 nan 8.230 nan 0.000 0.444 108 K N 0.177 120.637 120.400 0.101 0.000 2.610 108 K HA 0.252 4.572 4.320 0.000 0.000 0.267 108 K C -1.713 175.021 176.600 0.223 0.000 0.943 108 K CA -0.626 55.741 56.287 0.133 0.000 0.862 108 K CB 1.164 33.713 32.500 0.082 0.000 1.376 108 K HN 0.056 nan 8.250 nan 0.000 0.412 109 Q N 2.387 122.262 119.800 0.126 0.000 2.285 109 Q HA 0.697 5.037 4.340 0.000 0.000 0.269 109 Q C -0.803 175.230 176.000 0.055 0.000 1.030 109 Q CA -1.006 54.838 55.803 0.068 0.000 0.788 109 Q CB 2.268 31.006 28.738 -0.001 0.000 1.266 109 Q HN 0.716 nan 8.270 nan 0.000 0.438 110 G N 1.244 110.071 108.800 0.046 0.000 2.890 110 G HA2 0.486 4.446 3.960 0.000 0.000 0.189 110 G HA3 0.486 4.446 3.960 0.000 0.000 0.189 110 G C 0.570 175.456 174.900 -0.022 0.000 1.342 110 G CA -0.030 45.089 45.100 0.032 0.000 1.026 110 G HN 0.686 nan 8.290 nan 0.000 0.579 111 K N -1.279 119.107 120.400 -0.024 0.000 2.057 111 K HA 0.049 4.369 4.320 0.000 0.000 0.206 111 K C 2.211 178.749 176.600 -0.104 0.000 1.050 111 K CA 2.505 58.762 56.287 -0.050 0.000 0.935 111 K CB -1.014 31.468 32.500 -0.030 0.000 0.715 111 K HN 0.979 nan 8.250 nan 0.000 0.439 112 T N -3.709 110.767 114.554 -0.131 0.000 3.058 112 T HA 0.477 4.827 4.350 0.000 0.000 0.278 112 T C -0.215 174.292 174.700 -0.322 0.000 0.974 112 T CA -0.330 61.606 62.100 -0.273 0.000 0.893 112 T CB 0.362 69.085 68.868 -0.243 0.000 1.138 112 T HN 0.041 nan 8.240 nan 0.000 0.529 113 L N 1.949 123.042 121.223 -0.217 0.000 2.410 113 L HA 0.890 5.230 4.340 0.000 0.000 0.270 113 L C -0.650 175.965 176.870 -0.426 0.000 0.983 113 L CA -1.338 53.296 54.840 -0.344 0.000 0.822 113 L CB 1.652 43.555 42.059 -0.260 0.000 1.285 113 L HN 0.363 nan 8.230 nan 0.000 0.409 114 A N 3.155 125.608 122.820 -0.611 0.000 2.401 114 A HA 0.922 5.242 4.320 0.000 0.000 0.310 114 A C -1.611 175.570 177.584 -0.673 0.000 1.075 114 A CA -0.352 51.431 52.037 -0.423 0.000 0.746 114 A CB 1.096 19.958 19.000 -0.230 0.000 1.277 114 A HN 0.392 nan 8.150 nan 0.000 0.425 115 F N 0.617 120.523 119.950 -0.074 0.000 2.529 115 F HA 0.660 5.188 4.527 0.000 0.000 0.320 115 F C 0.692 176.440 175.800 -0.087 0.000 1.118 115 F CA -0.254 57.704 58.000 -0.070 0.000 0.915 115 F CB 2.712 41.681 39.000 -0.051 0.000 1.161 115 F HN 0.676 nan 8.300 nan 0.000 0.445 116 T N -1.395 113.211 114.554 0.086 0.000 2.916 116 T HA 0.783 5.133 4.350 0.000 0.000 0.292 116 T C -0.925 173.765 174.700 -0.018 0.000 1.064 116 T CA -0.939 61.155 62.100 -0.010 0.000 1.011 116 T CB 1.921 70.797 68.868 0.013 0.000 1.152 116 T HN 0.576 nan 8.240 nan 0.000 0.510 117 S N 0.158 115.776 115.700 -0.138 0.000 2.547 117 S HA 0.701 5.171 4.470 0.000 0.000 0.281 117 S C -1.528 173.081 174.600 0.016 0.000 1.118 117 S CA -0.583 57.575 58.200 -0.070 0.000 0.947 117 S CB 1.200 64.334 63.200 -0.109 0.000 1.053 117 S HN 0.820 nan 8.310 nan 0.000 0.482 118 V N 4.154 124.093 119.914 0.042 0.000 2.577 118 V HA 0.502 4.622 4.120 0.000 0.000 0.303 118 V C -1.353 174.761 176.094 0.033 0.000 1.042 118 V CA -0.856 61.478 62.300 0.057 0.000 0.872 118 V CB 2.116 33.956 31.823 0.029 0.000 0.998 118 V HN 0.846 nan 8.190 nan 0.000 0.423 119 D N 4.490 124.920 120.400 0.050 0.000 2.308 119 D HA 0.541 5.181 4.640 0.000 0.000 0.242 119 D C -0.437 175.870 176.300 0.011 0.000 1.059 119 D CA -0.202 53.812 54.000 0.022 0.000 0.830 119 D CB 2.105 42.922 40.800 0.028 0.000 1.161 119 D HN 0.305 nan 8.370 nan 0.000 0.494 120 L N 2.159 123.381 121.223 -0.002 0.000 2.289 120 L HA 0.506 4.846 4.340 0.000 0.000 0.285 120 L C 0.600 177.473 176.870 0.006 0.000 1.049 120 L CA -0.456 54.386 54.840 0.003 0.000 0.804 120 L CB 1.144 43.206 42.059 0.006 0.000 1.195 120 L HN 0.394 nan 8.230 nan 0.000 0.428 121 T N -1.441 113.117 114.554 0.007 0.000 2.903 121 T HA 0.271 4.621 4.350 0.000 0.000 0.299 121 T C -0.373 174.332 174.700 0.009 0.000 1.093 121 T CA -0.912 61.193 62.100 0.008 0.000 1.002 121 T CB 2.181 71.051 68.868 0.004 0.000 1.127 121 T HN 0.433 nan 8.240 nan 0.000 0.488 122 N N 1.409 120.116 118.700 0.011 0.000 2.420 122 N HA 0.062 4.802 4.740 0.000 0.000 0.262 122 N C 1.014 176.529 175.510 0.008 0.000 1.144 122 N CA -0.159 52.898 53.050 0.011 0.000 0.952 122 N CB 1.355 39.850 38.487 0.013 0.000 1.081 122 N HN 0.872 nan 8.380 nan 0.000 0.480 123 K N 3.634 124.038 120.400 0.007 0.000 2.113 123 K HA -0.197 4.123 4.320 0.000 0.000 0.208 123 K C 1.489 178.091 176.600 0.005 0.000 1.047 123 K CA 1.615 57.905 56.287 0.005 0.000 0.928 123 K CB -0.001 32.502 32.500 0.005 0.000 0.716 123 K HN 0.628 nan 8.250 nan 0.000 0.446 124 A N 0.427 123.251 122.820 0.006 0.000 1.841 124 A HA -0.145 4.175 4.320 0.000 0.000 0.214 124 A C 2.228 179.814 177.584 0.005 0.000 1.195 124 A CA 2.280 54.321 52.037 0.006 0.000 0.611 124 A CB -1.113 17.891 19.000 0.007 0.000 0.835 124 A HN 0.598 nan 8.150 nan 0.000 0.443 125 T N -4.548 110.009 114.554 0.006 0.000 3.054 125 T HA 0.371 4.721 4.350 0.000 0.000 0.259 125 T C 1.535 176.238 174.700 0.004 0.000 1.092 125 T CA 1.208 63.311 62.100 0.005 0.000 1.121 125 T CB -0.033 68.839 68.868 0.007 0.000 0.912 125 T HN 1.806 nan 8.240 nan 0.000 0.489 126 G N 1.095 109.897 108.800 0.004 0.000 2.189 126 G HA2 -0.117 3.843 3.960 0.000 0.000 0.267 126 G HA3 -0.117 3.843 3.960 0.000 0.000 0.267 126 G C 0.284 175.185 174.900 0.003 0.000 0.975 126 G CA 0.594 45.695 45.100 0.002 0.000 0.644 126 G HN 1.100 nan 8.290 nan 0.000 0.537 127 K N -0.016 120.387 120.400 0.005 0.000 2.326 127 K HA 0.727 5.047 4.320 0.000 0.000 0.275 127 K C 0.481 177.087 176.600 0.009 0.000 1.018 127 K CA -0.103 56.189 56.287 0.007 0.000 0.962 127 K CB 0.692 33.197 32.500 0.009 0.000 0.953 127 K HN 0.949 nan 8.250 nan 0.000 0.475 128 L N 2.749 123.977 121.223 0.008 0.000 2.455 128 L HA 0.225 4.565 4.340 0.000 0.000 0.272 128 L C 1.206 178.085 176.870 0.015 0.000 1.174 128 L CA 0.126 54.971 54.840 0.008 0.000 0.869 128 L CB 0.308 42.370 42.059 0.005 0.000 1.130 128 L HN 0.816 nan 8.230 nan 0.000 0.474 129 I N 2.945 123.525 120.570 0.017 0.000 2.899 129 I HA 0.284 4.454 4.170 0.000 0.000 0.257 129 I C 0.555 176.692 176.117 0.034 0.000 1.115 129 I CA 0.551 61.871 61.300 0.034 0.000 1.451 129 I CB 0.208 38.231 38.000 0.040 0.000 1.251 129 I HN 0.702 nan 8.210 nan 0.000 0.456 130 A N 0.322 123.138 122.820 -0.007 0.000 2.612 130 A HA 0.633 4.953 4.320 0.000 0.000 0.293 130 A C -1.303 176.224 177.584 -0.096 0.000 1.075 130 A CA -0.349 51.638 52.037 -0.084 0.000 0.680 130 A CB 1.749 20.662 19.000 -0.144 0.000 1.279 130 A HN 0.154 nan 8.150 nan 0.000 0.411 131 Q N 0.572 120.287 119.800 -0.141 0.000 2.305 131 Q HA 0.601 4.941 4.340 0.000 0.000 0.271 131 Q C -0.539 175.384 176.000 -0.128 0.000 1.046 131 Q CA -0.484 55.264 55.803 -0.093 0.000 0.798 131 Q CB 2.160 30.870 28.738 -0.048 0.000 1.286 131 Q HN 1.338 nan 8.270 nan 0.000 0.435 132 G N 0.863 109.609 108.800 -0.089 0.000 2.524 132 G HA2 0.770 4.730 3.960 0.000 0.000 0.310 132 G HA3 0.770 4.730 3.960 0.000 0.000 0.310 132 G C -1.470 173.411 174.900 -0.031 0.000 1.279 132 G CA -0.487 44.559 45.100 -0.090 0.000 0.974 132 G HN 0.678 nan 8.290 nan 0.000 0.484 133 R N 0.359 120.853 120.500 -0.011 0.000 2.562 133 R HA 0.741 5.081 4.340 0.000 0.000 0.298 133 R C -1.293 175.072 176.300 0.108 0.000 0.961 133 R CA -0.930 55.199 56.100 0.047 0.000 0.881 133 R CB 1.338 31.667 30.300 0.047 0.000 1.159 133 R HN 0.835 nan 8.270 nan 0.000 0.450 134 H N 0.455 119.539 119.070 0.022 0.000 2.609 134 H HA 0.611 5.167 4.556 -0.000 0.000 0.344 134 H C -1.133 174.208 175.328 0.022 0.000 1.040 134 H CA -0.419 55.637 56.048 0.014 0.000 1.216 134 H CB 2.155 31.913 29.762 -0.007 0.000 1.529 134 H HN 0.616 nan 8.280 nan 0.000 0.519 135 T N 6.016 120.641 114.554 0.118 0.000 2.770 135 T HA 0.453 4.803 4.350 0.000 0.000 0.283 135 T C -0.420 174.092 174.700 -0.312 0.000 0.988 135 T CA -0.780 61.241 62.100 -0.132 0.000 0.957 135 T CB 0.558 69.436 68.868 0.017 0.000 0.930 135 T HN 0.419 nan 8.240 nan 0.000 0.443 136 K N 1.881 122.000 120.400 -0.468 0.000 2.375 136 K HA 0.403 4.723 4.320 0.000 0.000 0.249 136 K C -0.976 175.466 176.600 -0.262 0.000 0.942 136 K CA -1.021 55.045 56.287 -0.368 0.000 0.806 136 K CB 2.110 34.349 32.500 -0.434 0.000 1.227 136 K HN 0.583 nan 8.250 nan 0.000 0.430 137 H N 2.247 121.186 119.070 -0.219 0.000 2.527 137 H HA 0.394 4.950 4.556 -0.000 0.000 0.321 137 H C -0.806 174.443 175.328 -0.133 0.000 1.087 137 H CA -0.186 55.764 56.048 -0.162 0.000 1.337 137 H CB 0.524 30.222 29.762 -0.107 0.000 1.440 137 H HN 0.359 nan 8.280 nan 0.000 0.490 138 L N 0.000 120.854 121.223 -0.614 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.610 54.840 -0.384 0.000 0.813 138 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502