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 2esr_1_B DATA FIRST_RESID 28 DATA SEQUENCE VRGAIFNXIG PYFNGGRVLD LFAGSGGLAI EAVSRGXSAA VLVEKNRKAQ DATA SEQUENCE AIIQDNIIXT KAENRFTLLK XEAERAIDCL TGRFDLVFLD PPYAKETIVA DATA SEQUENCE TIEALAAKNL LSEQVXVVCE TDKTVLLPKE IATLGIWKEK IYGISKVTVY DATA SEQUENCE VNEGHHHHHH 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.029 176.094 -0.108 0.000 1.182 28 V CA 0.000 62.192 62.300 -0.180 0.000 1.235 28 V CB 0.000 31.686 31.823 -0.228 0.000 1.184 29 R N 1.947 122.433 120.500 -0.024 0.000 2.094 29 R HA -0.078 4.262 4.340 0.001 0.000 0.239 29 R C 2.120 178.521 176.300 0.168 0.000 1.137 29 R CA 2.759 58.909 56.100 0.084 0.000 0.943 29 R CB -0.759 29.617 30.300 0.127 0.000 0.850 29 R HN 0.667 nan 8.270 nan 0.000 0.433 30 G N -0.317 108.539 108.800 0.094 0.000 2.432 30 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 30 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 30 G C 1.504 176.429 174.900 0.043 0.000 1.135 30 G CA 0.779 45.936 45.100 0.095 0.000 0.767 30 G HN 0.523 nan 8.290 nan 0.000 0.550 31 A N 0.997 123.774 122.820 -0.071 0.000 1.858 31 A HA 0.008 4.328 4.320 0.001 0.000 0.216 31 A C 2.399 179.972 177.584 -0.018 0.000 1.190 31 A CA 1.361 53.316 52.037 -0.138 0.000 0.617 31 A CB -0.416 18.275 19.000 -0.515 0.000 0.827 31 A HN 0.356 nan 8.150 nan 0.000 0.443 32 I N -1.743 118.803 120.570 -0.041 0.000 2.163 32 I HA -0.265 3.905 4.170 0.001 0.000 0.243 32 I C 2.207 178.252 176.117 -0.121 0.000 1.085 32 I CA 1.540 62.793 61.300 -0.078 0.000 1.347 32 I CB -0.447 37.410 38.000 -0.239 0.000 1.044 32 I HN 0.291 nan 8.210 nan 0.000 0.408 33 F N 0.991 121.005 119.950 0.105 0.000 2.365 33 F HA -0.062 4.465 4.527 0.001 0.000 0.300 33 F C 1.423 177.230 175.800 0.012 0.000 1.090 33 F CA 0.610 58.668 58.000 0.096 0.000 1.408 33 F CB -0.958 38.066 39.000 0.040 0.000 1.060 33 F HN 0.104 nan 8.300 nan 0.000 0.534 37 G N 2.662 111.621 108.800 0.265 0.000 3.345 37 G HA2 0.435 4.395 3.960 0.001 0.000 0.202 37 G HA3 0.435 4.395 3.960 0.001 0.000 0.202 37 G C -1.442 173.473 174.900 0.025 0.000 1.740 37 G CA 0.635 45.690 45.100 -0.075 0.000 0.806 37 G HN 0.143 nan 8.290 nan 0.000 0.718 38 P HA 0.104 nan 4.420 nan 0.000 0.229 38 P C -0.750 175.973 177.300 -0.962 0.000 1.160 38 P CA 0.816 63.645 63.100 -0.451 0.000 0.777 38 P CB 0.189 31.609 31.700 -0.466 0.000 0.814 39 Y N -1.149 118.957 120.300 -0.323 0.000 2.570 39 Y HA 0.513 5.063 4.550 0.001 0.000 0.345 39 Y C 0.376 175.974 175.900 -0.503 0.000 1.014 39 Y CA -1.122 56.749 58.100 -0.383 0.000 1.063 39 Y CB 1.082 39.467 38.460 -0.125 0.000 1.272 39 Y HN -0.305 nan 8.280 nan 0.000 0.477 40 F N -0.355 119.748 119.950 0.255 0.000 2.598 40 F HA 0.433 4.960 4.527 0.001 0.000 0.327 40 F C 0.404 176.261 175.800 0.095 0.000 1.057 40 F CA -1.296 56.800 58.000 0.160 0.000 0.957 40 F CB 1.233 40.329 39.000 0.160 0.000 1.278 40 F HN 0.410 nan 8.300 nan 0.000 0.484 41 N N 0.465 119.321 118.700 0.259 0.000 2.380 41 N HA 0.419 5.159 4.740 0.001 0.000 0.255 41 N C -0.062 175.499 175.510 0.084 0.000 1.158 41 N CA -0.130 52.987 53.050 0.113 0.000 0.878 41 N CB 0.488 38.997 38.487 0.038 0.000 1.138 41 N HN 0.893 nan 8.380 nan 0.000 0.509 42 G N -0.289 108.582 108.800 0.118 0.000 2.746 42 G HA2 0.254 4.214 3.960 0.001 0.000 0.685 42 G HA3 0.254 4.214 3.960 0.001 0.000 0.685 42 G C -0.127 174.790 174.900 0.028 0.000 1.350 42 G CA -0.798 44.338 45.100 0.059 0.000 0.837 42 G HN 0.617 nan 8.290 nan 0.000 0.564 43 G N -0.721 108.081 108.800 0.002 0.000 2.347 43 G HA2 0.531 4.491 3.960 0.001 0.000 0.341 43 G HA3 0.531 4.491 3.960 0.001 0.000 0.341 43 G C -0.752 174.144 174.900 -0.007 0.000 1.287 43 G CA -0.015 45.077 45.100 -0.015 0.000 0.984 43 G HN 1.120 nan 8.290 nan 0.000 0.526 44 R N -0.763 119.741 120.500 0.007 0.000 2.460 44 R HA 0.669 5.010 4.340 0.001 0.000 0.303 44 R C -0.538 175.903 176.300 0.235 0.000 0.968 44 R CA -0.751 55.400 56.100 0.084 0.000 0.889 44 R CB 2.220 32.501 30.300 -0.031 0.000 1.123 44 R HN 0.394 nan 8.270 nan 0.000 0.455 45 V N 3.844 123.914 119.914 0.261 0.000 2.581 45 V HA 0.421 4.541 4.120 0.001 0.000 0.303 45 V C -0.764 175.406 176.094 0.126 0.000 1.041 45 V CA -0.945 61.472 62.300 0.194 0.000 0.907 45 V CB 1.862 33.800 31.823 0.192 0.000 0.994 45 V HN 0.494 nan 8.190 nan 0.000 0.442 46 L N 3.295 124.416 121.223 -0.170 0.000 2.372 46 L HA 0.664 5.005 4.340 0.001 0.000 0.274 46 L C -0.908 175.886 176.870 -0.127 0.000 0.988 46 L CA 0.089 54.634 54.840 -0.493 0.000 0.833 46 L CB 1.648 42.965 42.059 -1.238 0.000 1.236 46 L HN 0.645 nan 8.230 nan 0.000 0.410 47 D N 4.739 125.133 120.400 -0.011 0.000 2.472 47 D HA 0.219 4.859 4.640 0.001 0.000 0.234 47 D C 0.951 177.236 176.300 -0.026 0.000 1.088 47 D CA -0.124 53.946 54.000 0.117 0.000 0.882 47 D CB 1.039 41.935 40.800 0.161 0.000 1.037 47 D HN 0.686 nan 8.370 nan 0.000 0.520 48 L N 2.251 123.424 121.223 -0.083 0.000 2.275 48 L HA -0.010 4.331 4.340 0.001 0.000 0.215 48 L C 0.321 176.797 176.870 -0.657 0.000 1.119 48 L CA 0.891 55.508 54.840 -0.370 0.000 0.790 48 L CB -0.003 41.791 42.059 -0.441 0.000 0.919 48 L HN 0.330 nan 8.230 nan 0.000 0.443 49 F N -1.746 118.214 119.950 0.016 0.000 2.646 49 F HA 0.337 4.864 4.527 0.000 0.000 0.336 49 F C 1.001 176.808 175.800 0.011 0.000 1.437 49 F CA -0.469 57.538 58.000 0.013 0.000 1.142 49 F CB 0.149 39.158 39.000 0.015 0.000 1.530 49 F HN -0.213 nan 8.300 nan 0.000 0.591 50 A N 0.909 123.784 122.820 0.092 0.000 2.024 50 A HA 0.225 4.546 4.320 0.001 0.000 0.220 50 A C 2.236 179.846 177.584 0.044 0.000 1.164 50 A CA 1.677 53.748 52.037 0.057 0.000 0.643 50 A CB -1.034 17.982 19.000 0.025 0.000 0.806 50 A HN 1.008 nan 8.150 nan 0.000 0.451 51 G N -0.997 107.839 108.800 0.060 0.000 2.634 51 G HA2 -0.446 3.514 3.960 0.001 0.000 0.318 51 G HA3 -0.446 3.514 3.960 0.001 0.000 0.318 51 G C 1.472 176.377 174.900 0.009 0.000 1.207 51 G CA 1.573 46.697 45.100 0.039 0.000 0.987 51 G HN 1.353 nan 8.290 nan 0.000 0.547 52 S N 1.277 116.974 115.700 -0.005 0.000 2.527 52 S HA 0.343 4.813 4.470 0.001 0.000 0.222 52 S C 2.123 176.696 174.600 -0.045 0.000 0.985 52 S CA 1.642 59.828 58.200 -0.023 0.000 0.921 52 S CB -0.538 62.648 63.200 -0.023 0.000 0.772 52 S HN 2.713 nan 8.310 nan 0.000 0.529 53 G N -0.293 108.481 108.800 -0.044 0.000 2.176 53 G HA2 -0.230 3.730 3.960 0.001 0.000 0.232 53 G HA3 -0.230 3.730 3.960 0.001 0.000 0.232 53 G C 1.118 175.969 174.900 -0.081 0.000 0.986 53 G CA 0.216 45.273 45.100 -0.073 0.000 0.643 53 G HN 0.843 nan 8.290 nan 0.000 0.522 54 G N 0.900 109.663 108.800 -0.061 0.000 2.599 54 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 54 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 54 G C 1.855 176.740 174.900 -0.025 0.000 1.193 54 G CA 1.484 46.559 45.100 -0.041 0.000 0.778 54 G HN 0.725 nan 8.290 nan 0.000 0.589 55 L N 0.608 121.760 121.223 -0.118 0.000 1.989 55 L HA -0.136 4.205 4.340 0.001 0.000 0.211 55 L C 3.493 180.299 176.870 -0.107 0.000 1.071 55 L CA 1.357 56.018 54.840 -0.298 0.000 0.749 55 L CB -0.628 40.910 42.059 -0.869 0.000 0.890 55 L HN 0.343 nan 8.230 nan 0.000 0.431 56 A N 0.198 123.010 122.820 -0.013 0.000 1.877 56 A HA -0.187 4.133 4.320 0.001 0.000 0.216 56 A C 2.206 179.989 177.584 0.331 0.000 1.186 56 A CA 1.638 53.820 52.037 0.242 0.000 0.620 56 A CB -0.713 18.436 19.000 0.249 0.000 0.822 56 A HN 0.370 nan 8.150 nan 0.000 0.443 57 I N -0.800 119.845 120.570 0.124 0.000 2.179 57 I HA -0.234 3.936 4.170 0.001 0.000 0.242 57 I C 2.578 178.791 176.117 0.160 0.000 1.088 57 I CA 1.848 63.185 61.300 0.062 0.000 1.357 57 I CB -0.300 37.573 38.000 -0.212 0.000 1.051 57 I HN 0.378 nan 8.210 nan 0.000 0.409 58 E N 1.374 121.623 120.200 0.082 0.000 2.106 58 E HA -0.157 4.194 4.350 0.001 0.000 0.192 58 E C 2.079 178.596 176.600 -0.138 0.000 0.984 58 E CA 1.472 57.829 56.400 -0.072 0.000 0.806 58 E CB -0.130 29.488 29.700 -0.137 0.000 0.750 58 E HN 0.405 nan 8.360 nan 0.000 0.458 59 A N 0.014 122.934 122.820 0.167 0.000 1.877 59 A HA -0.145 4.175 4.320 0.001 0.000 0.216 59 A C 2.494 180.267 177.584 0.314 0.000 1.186 59 A CA 1.703 53.972 52.037 0.388 0.000 0.620 59 A CB -0.824 18.551 19.000 0.625 0.000 0.822 59 A HN 0.196 nan 8.150 nan 0.000 0.443 60 V N -0.369 119.715 119.914 0.283 0.000 2.343 60 V HA -0.207 3.913 4.120 0.001 0.000 0.247 60 V C 2.823 179.031 176.094 0.190 0.000 1.051 60 V CA 2.258 64.682 62.300 0.207 0.000 1.036 60 V CB -0.709 31.213 31.823 0.166 0.000 0.654 60 V HN 0.687 nan 8.190 nan 0.000 0.451 61 S N 0.177 115.988 115.700 0.186 0.000 2.370 61 S HA -0.232 4.238 4.470 0.001 0.000 0.226 61 S C 1.965 176.641 174.600 0.126 0.000 1.033 61 S CA 1.645 59.922 58.200 0.128 0.000 1.011 61 S CB -0.274 62.969 63.200 0.071 0.000 0.852 61 S HN 0.637 nan 8.310 nan 0.000 0.457 62 R N 0.651 121.223 120.500 0.119 0.000 2.319 62 R HA 0.342 4.682 4.340 0.001 0.000 0.204 62 R C 0.988 177.481 176.300 0.323 0.000 0.954 62 R CA 0.384 56.585 56.100 0.168 0.000 1.066 62 R CB 0.066 30.289 30.300 -0.129 0.000 0.991 62 R HN 0.481 nan 8.270 nan 0.000 0.486 66 A N 0.532 123.299 122.820 -0.088 0.000 2.583 66 A HA 0.978 5.299 4.320 0.001 0.000 0.289 66 A C -1.669 175.889 177.584 -0.043 0.000 1.151 66 A CA -0.137 51.810 52.037 -0.151 0.000 0.695 66 A CB 1.316 20.259 19.000 -0.095 0.000 1.290 66 A HN 1.317 nan 8.150 nan 0.000 0.419 67 A N -0.329 122.476 122.820 -0.025 0.000 2.517 67 A HA 0.657 4.977 4.320 0.001 0.000 0.297 67 A C -1.517 176.189 177.584 0.203 0.000 1.050 67 A CA -0.368 51.768 52.037 0.164 0.000 0.694 67 A CB 1.371 20.547 19.000 0.295 0.000 1.277 67 A HN 1.496 nan 8.150 nan 0.000 0.400 68 V N 2.831 122.864 119.914 0.199 0.000 2.370 68 V HA 0.469 4.589 4.120 0.001 0.000 0.283 68 V C -0.838 175.297 176.094 0.068 0.000 1.023 68 V CA -0.323 62.063 62.300 0.143 0.000 0.857 68 V CB 1.004 32.927 31.823 0.167 0.000 0.985 68 V HN 0.698 nan 8.190 nan 0.000 0.443 69 L N 6.020 127.292 121.223 0.082 0.000 2.307 69 L HA 0.625 4.965 4.340 0.001 0.000 0.284 69 L C -0.212 176.654 176.870 -0.006 0.000 1.023 69 L CA -0.160 54.706 54.840 0.044 0.000 0.810 69 L CB 1.950 44.050 42.059 0.069 0.000 1.231 69 L HN 0.372 nan 8.230 nan 0.000 0.423 70 V N 2.421 122.301 119.914 -0.057 0.000 2.409 70 V HA 0.739 4.860 4.120 0.001 0.000 0.291 70 V C -0.631 175.412 176.094 -0.086 0.000 1.020 70 V CA -0.500 61.742 62.300 -0.096 0.000 0.848 70 V CB 1.594 33.305 31.823 -0.187 0.000 0.990 70 V HN 0.750 nan 8.190 nan 0.000 0.430 71 E N 3.486 123.658 120.200 -0.046 0.000 2.415 71 E HA 0.301 4.651 4.350 0.001 0.000 0.302 71 E C -0.231 176.367 176.600 -0.003 0.000 0.907 71 E CA -0.360 56.033 56.400 -0.012 0.000 0.798 71 E CB 1.861 31.567 29.700 0.010 0.000 1.315 71 E HN 0.481 nan 8.360 nan 0.000 0.396 72 K N 3.015 123.419 120.400 0.007 0.000 2.379 72 K HA 0.178 4.499 4.320 0.001 0.000 0.194 72 K C 0.398 177.009 176.600 0.019 0.000 1.031 72 K CA -0.161 56.132 56.287 0.010 0.000 1.037 72 K CB 0.272 32.778 32.500 0.010 0.000 0.824 72 K HN 0.410 nan 8.250 nan 0.000 0.516 73 N N 2.232 120.948 118.700 0.028 0.000 2.429 73 N HA -0.052 4.689 4.740 0.001 0.000 0.271 73 N C 0.456 175.976 175.510 0.017 0.000 1.272 73 N CA 0.424 53.490 53.050 0.026 0.000 0.921 73 N CB 0.586 39.094 38.487 0.034 0.000 1.128 73 N HN 0.167 nan 8.380 nan 0.000 0.481 74 R N 3.420 123.929 120.500 0.014 0.000 2.113 74 R HA -0.193 4.147 4.340 0.001 0.000 0.244 74 R C 1.577 177.882 176.300 0.008 0.000 1.142 74 R CA 1.904 58.010 56.100 0.010 0.000 0.953 74 R CB 0.019 30.324 30.300 0.010 0.000 0.860 74 R HN 0.614 nan 8.270 nan 0.000 0.438 75 K N -0.021 120.384 120.400 0.009 0.000 2.097 75 K HA -0.073 4.248 4.320 0.001 0.000 0.206 75 K C 2.121 178.724 176.600 0.005 0.000 1.049 75 K CA 1.291 57.582 56.287 0.006 0.000 0.933 75 K CB -0.109 32.395 32.500 0.007 0.000 0.717 75 K HN 0.171 nan 8.250 nan 0.000 0.442 76 A N 1.528 124.353 122.820 0.008 0.000 1.969 76 A HA -0.204 4.117 4.320 0.001 0.000 0.218 76 A C 2.041 179.625 177.584 0.000 0.000 1.169 76 A CA 1.139 53.180 52.037 0.006 0.000 0.635 76 A CB -0.352 18.657 19.000 0.015 0.000 0.810 76 A HN 0.283 nan 8.150 nan 0.000 0.445 77 Q N -0.397 119.405 119.800 0.003 0.000 2.014 77 Q HA -0.213 4.127 4.340 0.001 0.000 0.207 77 Q C 2.494 178.491 176.000 -0.004 0.000 0.993 77 Q CA 1.756 57.559 55.803 0.000 0.000 0.850 77 Q CB -0.480 28.260 28.738 0.004 0.000 0.916 77 Q HN 0.674 nan 8.270 nan 0.000 0.417 78 A N 0.982 123.800 122.820 -0.003 0.000 1.892 78 A HA -0.233 4.087 4.320 0.001 0.000 0.218 78 A C 2.071 179.648 177.584 -0.012 0.000 1.188 78 A CA 1.654 53.688 52.037 -0.005 0.000 0.631 78 A CB -0.890 18.108 19.000 -0.003 0.000 0.822 78 A HN 0.366 nan 8.150 nan 0.000 0.447 79 I N -0.451 120.111 120.570 -0.013 0.000 2.179 79 I HA -0.273 3.897 4.170 0.001 0.000 0.242 79 I C 2.349 178.445 176.117 -0.035 0.000 1.088 79 I CA 1.467 62.754 61.300 -0.021 0.000 1.357 79 I CB -0.422 37.568 38.000 -0.018 0.000 1.051 79 I HN 0.327 nan 8.210 nan 0.000 0.409 80 I N 0.290 120.838 120.570 -0.035 0.000 2.208 80 I HA -0.301 3.869 4.170 0.001 0.000 0.245 80 I C 2.733 178.812 176.117 -0.063 0.000 1.097 80 I CA 1.219 62.485 61.300 -0.057 0.000 1.363 80 I CB -0.512 37.464 38.000 -0.041 0.000 1.051 80 I HN 0.332 nan 8.210 nan 0.000 0.413 81 Q N 0.663 120.443 119.800 -0.034 0.000 2.077 81 Q HA -0.240 4.100 4.340 0.001 0.000 0.206 81 Q C 1.821 177.804 176.000 -0.030 0.000 0.989 81 Q CA 1.709 57.499 55.803 -0.022 0.000 0.853 81 Q CB -0.517 28.217 28.738 -0.007 0.000 0.907 81 Q HN 0.586 nan 8.270 nan 0.000 0.418 82 D N 0.366 120.747 120.400 -0.030 0.000 2.144 82 D HA -0.095 4.546 4.640 0.001 0.000 0.200 82 D C 1.577 177.850 176.300 -0.046 0.000 0.978 82 D CA 0.604 54.587 54.000 -0.028 0.000 0.833 82 D CB -0.134 40.653 40.800 -0.022 0.000 0.961 82 D HN 0.216 nan 8.370 nan 0.000 0.470 83 N N 0.959 119.616 118.700 -0.072 0.000 2.188 83 N HA -0.057 4.683 4.740 0.001 0.000 0.184 83 N C 2.122 177.538 175.510 -0.157 0.000 1.018 83 N CA 0.374 53.361 53.050 -0.105 0.000 0.858 83 N CB -0.153 38.260 38.487 -0.124 0.000 0.989 83 N HN 0.298 nan 8.380 nan 0.000 0.426 84 I N 0.953 121.411 120.570 -0.188 0.000 2.315 84 I HA -0.128 4.042 4.170 0.001 0.000 0.248 84 I C 1.182 177.272 176.117 -0.045 0.000 1.117 84 I CA 0.488 61.649 61.300 -0.232 0.000 1.404 84 I CB -0.092 37.812 38.000 -0.159 0.000 1.071 84 I HN -0.007 nan 8.210 nan 0.000 0.419 88 K N 0.669 121.120 120.400 0.084 0.000 3.547 88 K HA -0.200 4.120 4.320 0.001 0.000 0.309 88 K C 0.412 177.064 176.600 0.087 0.000 1.324 88 K CA 1.093 57.422 56.287 0.071 0.000 0.988 88 K CB -1.586 30.946 32.500 0.053 0.000 1.261 88 K HN 1.082 nan 8.250 nan 0.000 0.444 89 A N 0.740 123.642 122.820 0.137 0.000 2.843 89 A HA 0.210 4.530 4.320 0.001 0.000 0.248 89 A C 0.793 178.503 177.584 0.210 0.000 0.904 89 A CA 0.079 52.192 52.037 0.127 0.000 1.091 89 A CB 0.121 19.181 19.000 0.101 0.000 1.208 89 A HN 0.503 nan 8.150 nan 0.000 0.476 90 E N 0.209 120.544 120.200 0.225 0.000 2.219 90 E HA -0.240 4.111 4.350 0.001 0.000 0.198 90 E C 0.755 177.507 176.600 0.253 0.000 0.998 90 E CA 1.424 58.008 56.400 0.306 0.000 0.818 90 E CB -0.347 29.451 29.700 0.163 0.000 0.741 90 E HN 0.460 nan 8.360 nan 0.000 0.477 91 N N 0.913 119.682 118.700 0.114 0.000 2.573 91 N HA -0.053 4.687 4.740 0.001 0.000 0.187 91 N C 1.028 176.524 175.510 -0.023 0.000 1.107 91 N CA 0.574 53.656 53.050 0.053 0.000 0.918 91 N CB -0.058 38.444 38.487 0.026 0.000 0.966 91 N HN 0.321 nan 8.380 nan 0.000 0.448 92 R N -0.478 119.938 120.500 -0.141 0.000 2.310 92 R HA 0.149 4.489 4.340 0.001 0.000 0.202 92 R C -0.411 175.513 176.300 -0.627 0.000 0.933 92 R CA 0.218 56.070 56.100 -0.412 0.000 1.054 92 R CB 0.155 30.095 30.300 -0.601 0.000 0.985 92 R HN 0.019 nan 8.270 nan 0.000 0.489 93 F N -0.592 119.386 119.950 0.046 0.000 2.507 93 F HA 0.317 4.844 4.527 0.000 0.000 0.325 93 F C 0.106 175.932 175.800 0.044 0.000 1.116 93 F CA -0.802 57.228 58.000 0.051 0.000 0.930 93 F CB 2.205 41.232 39.000 0.045 0.000 1.146 93 F HN -0.341 nan 8.300 nan 0.000 0.447 94 T N 4.628 119.311 114.554 0.215 0.000 2.833 94 T HA 0.422 4.773 4.350 0.001 0.000 0.297 94 T C -1.057 173.715 174.700 0.121 0.000 1.015 94 T CA -0.395 61.787 62.100 0.138 0.000 0.963 94 T CB 0.907 69.837 68.868 0.103 0.000 0.955 94 T HN 0.376 nan 8.240 nan 0.000 0.449 95 L N 5.375 126.654 121.223 0.094 0.000 2.275 95 L HA 0.613 4.954 4.340 0.001 0.000 0.288 95 L C -1.190 175.702 176.870 0.038 0.000 1.046 95 L CA -0.383 54.493 54.840 0.060 0.000 0.805 95 L CB 0.361 42.447 42.059 0.045 0.000 1.193 95 L HN 0.579 nan 8.230 nan 0.000 0.426 96 L N 5.754 126.990 121.223 0.021 0.000 2.333 96 L HA 0.527 4.868 4.340 0.001 0.000 0.280 96 L C -0.026 176.841 176.870 -0.006 0.000 1.004 96 L CA -0.654 54.191 54.840 0.008 0.000 0.820 96 L CB 1.645 43.705 42.059 0.002 0.000 1.247 96 L HN 0.662 nan 8.230 nan 0.000 0.416 100 A N 1.908 124.623 122.820 -0.176 0.000 1.883 100 A HA -0.235 4.085 4.320 0.001 0.000 0.217 100 A C 1.576 179.077 177.584 -0.139 0.000 1.186 100 A CA 2.318 54.180 52.037 -0.291 0.000 0.624 100 A CB -0.387 18.273 19.000 -0.568 0.000 0.822 100 A HN 0.571 nan 8.150 nan 0.000 0.444 101 E N -0.465 119.700 120.200 -0.059 0.000 2.085 101 E HA -0.183 4.167 4.350 0.001 0.000 0.194 101 E C 2.177 178.760 176.600 -0.030 0.000 0.994 101 E CA 1.399 57.783 56.400 -0.026 0.000 0.801 101 E CB -0.266 29.433 29.700 -0.000 0.000 0.743 101 E HN 0.602 nan 8.360 nan 0.000 0.453 102 R N 0.254 120.735 120.500 -0.032 0.000 2.073 102 R HA -0.085 4.255 4.340 0.001 0.000 0.234 102 R C 2.257 178.540 176.300 -0.029 0.000 1.134 102 R CA 1.309 57.395 56.100 -0.024 0.000 0.952 102 R CB -0.305 29.982 30.300 -0.022 0.000 0.850 102 R HN 0.254 nan 8.270 nan 0.000 0.433 103 A N 1.100 123.888 122.820 -0.053 0.000 1.908 103 A HA -0.176 4.144 4.320 0.001 0.000 0.218 103 A C 2.124 179.689 177.584 -0.032 0.000 1.181 103 A CA 1.498 53.504 52.037 -0.052 0.000 0.627 103 A CB -0.566 18.374 19.000 -0.100 0.000 0.818 103 A HN 0.350 nan 8.150 nan 0.000 0.445 104 I N -0.292 120.252 120.570 -0.044 0.000 2.361 104 I HA -0.205 3.965 4.170 0.001 0.000 0.251 104 I C 1.251 177.370 176.117 0.004 0.000 1.133 104 I CA 1.318 62.607 61.300 -0.019 0.000 1.413 104 I CB -0.332 37.652 38.000 -0.027 0.000 1.073 104 I HN 0.205 nan 8.210 nan 0.000 0.424 105 D N -0.459 119.940 120.400 -0.002 0.000 2.355 105 D HA -0.005 4.635 4.640 0.001 0.000 0.218 105 D C 1.741 178.046 176.300 0.009 0.000 1.004 105 D CA 0.675 54.678 54.000 0.004 0.000 0.880 105 D CB 0.171 40.971 40.800 -0.000 0.000 0.911 105 D HN 0.365 nan 8.370 nan 0.000 0.528 106 C N -0.373 118.934 119.300 0.013 0.000 2.964 106 C HA 0.308 4.768 4.460 0.001 0.000 0.358 106 C C 1.115 176.125 174.990 0.034 0.000 1.289 106 C CA -0.594 58.435 59.018 0.018 0.000 1.856 106 C CB 0.076 27.823 27.740 0.012 0.000 2.488 106 C HN 0.137 nan 8.230 nan 0.000 0.604 107 L N 2.198 123.454 121.223 0.056 0.000 2.452 107 L HA 0.358 4.698 4.340 0.001 0.000 0.267 107 L C 0.893 177.812 176.870 0.082 0.000 1.188 107 L CA 0.714 55.615 54.840 0.102 0.000 0.821 107 L CB 0.732 42.909 42.059 0.196 0.000 1.102 107 L HN 0.422 nan 8.230 nan 0.000 0.470 108 T N -1.160 113.427 114.554 0.054 0.000 2.693 108 T HA 0.806 5.156 4.350 0.001 0.000 0.278 108 T C 0.165 174.821 174.700 -0.072 0.000 0.994 108 T CA -0.184 61.917 62.100 0.002 0.000 1.033 108 T CB 1.454 70.314 68.868 -0.014 0.000 1.342 108 T HN 1.072 nan 8.240 nan 0.000 0.538 109 G N 0.460 109.199 108.800 -0.101 0.000 2.752 109 G HA2 -0.052 3.908 3.960 0.001 0.000 0.234 109 G HA3 -0.052 3.908 3.960 0.001 0.000 0.234 109 G C -0.794 173.960 174.900 -0.243 0.000 1.367 109 G CA -0.318 44.672 45.100 -0.184 0.000 0.879 109 G HN 0.908 nan 8.290 nan 0.000 0.563 110 R N -1.340 118.964 120.500 -0.328 0.000 2.803 110 R HA 0.661 5.001 4.340 0.001 0.000 0.276 110 R C -1.110 174.908 176.300 -0.469 0.000 0.978 110 R CA -0.681 55.252 56.100 -0.278 0.000 0.939 110 R CB 1.381 31.607 30.300 -0.124 0.000 1.179 110 R HN 0.301 nan 8.270 nan 0.000 0.472 111 F N 0.458 120.391 119.950 -0.029 0.000 2.469 111 F HA 0.268 4.795 4.527 0.001 0.000 0.332 111 F C 1.053 176.827 175.800 -0.044 0.000 1.103 111 F CA -0.538 57.440 58.000 -0.036 0.000 0.979 111 F CB 1.710 40.688 39.000 -0.035 0.000 1.137 111 F HN 0.493 nan 8.300 nan 0.000 0.463 112 D N 1.557 122.029 120.400 0.119 0.000 2.301 112 D HA 0.064 4.704 4.640 0.001 0.000 0.206 112 D C -0.150 176.154 176.300 0.006 0.000 0.979 112 D CA 0.877 54.901 54.000 0.040 0.000 0.874 112 D CB 0.852 41.651 40.800 -0.002 0.000 0.968 112 D HN 0.156 nan 8.370 nan 0.000 0.510 113 L N 1.235 122.440 121.223 -0.030 0.000 2.439 113 L HA 0.338 4.679 4.340 0.001 0.000 0.270 113 L C -1.444 175.269 176.870 -0.262 0.000 0.972 113 L CA -0.735 53.982 54.840 -0.204 0.000 0.836 113 L CB 2.232 44.083 42.059 -0.346 0.000 1.255 113 L HN -0.358 nan 8.230 nan 0.000 0.404 114 V N 5.337 125.061 119.914 -0.316 0.000 2.540 114 V HA 0.521 4.641 4.120 0.001 0.000 0.302 114 V C -0.785 175.103 176.094 -0.343 0.000 1.035 114 V CA -0.388 61.751 62.300 -0.268 0.000 0.873 114 V CB 1.624 33.369 31.823 -0.130 0.000 0.992 114 V HN 0.521 nan 8.190 nan 0.000 0.428 115 F N 5.003 124.957 119.950 0.008 0.000 2.411 115 F HA 0.626 5.154 4.527 0.000 0.000 0.352 115 F C 0.028 175.882 175.800 0.091 0.000 1.123 115 F CA -0.739 57.289 58.000 0.047 0.000 1.044 115 F CB 1.465 40.496 39.000 0.051 0.000 1.135 115 F HN 0.186 nan 8.300 nan 0.000 0.461 116 L N 3.917 125.318 121.223 0.297 0.000 2.366 116 L HA 0.352 4.692 4.340 0.001 0.000 0.266 116 L C -0.810 176.176 176.870 0.193 0.000 1.010 116 L CA -0.335 54.681 54.840 0.293 0.000 0.879 116 L CB 1.225 43.404 42.059 0.200 0.000 1.228 116 L HN 0.453 nan 8.230 nan 0.000 0.439 117 D N 4.666 125.179 120.400 0.188 0.000 2.607 117 D HA 0.251 4.891 4.640 0.001 0.000 0.318 117 D C -2.393 173.781 176.300 -0.211 0.000 1.212 117 D CA -1.588 52.423 54.000 0.018 0.000 0.861 117 D CB 1.218 42.059 40.800 0.068 0.000 1.064 117 D HN 0.130 nan 8.370 nan 0.000 0.500 118 P HA 0.291 nan 4.420 nan 0.000 0.274 118 P C -2.528 174.490 177.300 -0.470 0.000 1.231 118 P CA -1.209 61.173 63.100 -1.197 0.000 0.790 118 P CB 0.542 31.379 31.700 -1.438 0.000 0.951 119 P HA -0.030 nan 4.420 nan 0.000 0.272 119 P C 0.740 177.995 177.300 -0.075 0.000 1.223 119 P CA -0.130 62.908 63.100 -0.104 0.000 0.784 119 P CB 0.589 32.266 31.700 -0.039 0.000 0.923 120 Y N 2.877 123.117 120.300 -0.101 0.000 2.062 120 Y HA -0.331 4.220 4.550 0.000 0.000 0.276 120 Y C 2.595 178.453 175.900 -0.071 0.000 1.189 120 Y CA 3.032 61.084 58.100 -0.080 0.000 1.130 120 Y CB -1.191 37.238 38.460 -0.051 0.000 0.959 120 Y HN 0.477 nan 8.280 nan 0.000 0.499 121 A N -0.562 122.271 122.820 0.022 0.000 2.070 121 A HA -0.160 4.160 4.320 0.001 0.000 0.220 121 A C 1.982 179.505 177.584 -0.102 0.000 1.159 121 A CA 1.836 53.846 52.037 -0.045 0.000 0.656 121 A CB -0.450 18.576 19.000 0.043 0.000 0.800 121 A HN 0.579 nan 8.150 nan 0.000 0.453 122 K N -0.298 120.033 120.400 -0.115 0.000 2.358 122 K HA 0.094 4.414 4.320 0.001 0.000 0.200 122 K C 0.283 176.788 176.600 -0.159 0.000 1.030 122 K CA -0.272 55.957 56.287 -0.097 0.000 1.097 122 K CB 0.462 32.940 32.500 -0.035 0.000 0.862 122 K HN 0.360 nan 8.250 nan 0.000 0.534 123 E N 2.453 122.509 120.200 -0.241 0.000 2.415 123 E HA -0.046 4.304 4.350 0.001 0.000 0.260 123 E C -0.575 175.927 176.600 -0.163 0.000 1.016 123 E CA 0.844 57.098 56.400 -0.244 0.000 0.924 123 E CB 0.569 30.106 29.700 -0.271 0.000 0.961 123 E HN 0.171 nan 8.360 nan 0.000 0.459 124 T N 3.461 117.957 114.554 -0.098 0.000 3.954 124 T HA 0.211 4.561 4.350 0.001 0.000 0.226 124 T C 1.364 176.042 174.700 -0.036 0.000 1.049 124 T CA -0.650 61.415 62.100 -0.058 0.000 1.481 124 T CB -0.248 68.603 68.868 -0.027 0.000 0.853 124 T HN 0.334 nan 8.240 nan 0.000 0.632 125 I N 0.952 121.492 120.570 -0.048 0.000 2.113 125 I HA -0.196 3.975 4.170 0.001 0.000 0.242 125 I C 2.549 178.622 176.117 -0.072 0.000 1.064 125 I CA 1.336 62.612 61.300 -0.040 0.000 1.320 125 I CB -1.226 36.758 38.000 -0.027 0.000 1.028 125 I HN 0.342 nan 8.210 nan 0.000 0.406 126 V N 1.263 121.132 119.914 -0.076 0.000 2.295 126 V HA -0.267 3.853 4.120 0.001 0.000 0.246 126 V C 2.832 178.883 176.094 -0.071 0.000 1.049 126 V CA 1.926 64.169 62.300 -0.094 0.000 1.024 126 V CB -1.218 30.565 31.823 -0.067 0.000 0.648 126 V HN 0.492 nan 8.190 nan 0.000 0.447 127 A N -0.358 122.435 122.820 -0.045 0.000 1.902 127 A HA -0.228 4.092 4.320 0.001 0.000 0.217 127 A C 2.399 179.970 177.584 -0.022 0.000 1.181 127 A CA 2.534 54.554 52.037 -0.029 0.000 0.623 127 A CB -0.997 17.993 19.000 -0.018 0.000 0.818 127 A HN 0.507 nan 8.150 nan 0.000 0.443 128 T N 0.278 114.825 114.554 -0.011 0.000 2.708 128 T HA -0.080 4.270 4.350 0.001 0.000 0.266 128 T C 1.793 176.481 174.700 -0.020 0.000 1.037 128 T CA 1.521 63.625 62.100 0.007 0.000 1.146 128 T CB -0.378 68.526 68.868 0.059 0.000 0.865 128 T HN 0.426 nan 8.240 nan 0.000 0.435 129 I N 0.881 121.417 120.570 -0.056 0.000 2.315 129 I HA -0.129 4.042 4.170 0.001 0.000 0.248 129 I C 2.595 178.673 176.117 -0.065 0.000 1.117 129 I CA 1.271 62.521 61.300 -0.083 0.000 1.404 129 I CB -0.384 37.507 38.000 -0.182 0.000 1.071 129 I HN 0.337 nan 8.210 nan 0.000 0.419 130 E N 1.031 121.194 120.200 -0.063 0.000 2.110 130 E HA -0.210 4.141 4.350 0.001 0.000 0.193 130 E C 2.341 178.925 176.600 -0.025 0.000 0.988 130 E CA 1.280 57.654 56.400 -0.043 0.000 0.804 130 E CB -0.147 29.529 29.700 -0.039 0.000 0.745 130 E HN 0.518 nan 8.360 nan 0.000 0.458 131 A N 1.262 124.070 122.820 -0.020 0.000 1.898 131 A HA -0.137 4.183 4.320 0.001 0.000 0.216 131 A C 2.206 179.787 177.584 -0.004 0.000 1.181 131 A CA 0.927 52.958 52.037 -0.010 0.000 0.620 131 A CB -0.602 18.393 19.000 -0.007 0.000 0.819 131 A HN 0.112 nan 8.150 nan 0.000 0.442 132 L N -0.704 120.516 121.223 -0.006 0.000 2.046 132 L HA -0.220 4.121 4.340 0.001 0.000 0.208 132 L C 3.104 179.983 176.870 0.014 0.000 1.077 132 L CA 1.195 56.040 54.840 0.008 0.000 0.747 132 L CB -0.517 41.543 42.059 0.002 0.000 0.896 132 L HN 0.442 nan 8.230 nan 0.000 0.432 133 A N -0.187 122.632 122.820 -0.001 0.000 1.898 133 A HA -0.131 4.189 4.320 0.001 0.000 0.216 133 A C 2.495 180.079 177.584 0.001 0.000 1.181 133 A CA 1.612 53.649 52.037 0.000 0.000 0.620 133 A CB -0.700 18.293 19.000 -0.012 0.000 0.819 133 A HN 0.398 nan 8.150 nan 0.000 0.442 134 A N -0.746 122.073 122.820 -0.002 0.000 1.969 134 A HA -0.069 4.251 4.320 0.001 0.000 0.218 134 A C 1.789 179.375 177.584 0.003 0.000 1.169 134 A CA 1.457 53.493 52.037 -0.001 0.000 0.635 134 A CB -0.187 18.811 19.000 -0.004 0.000 0.810 134 A HN 0.279 nan 8.150 nan 0.000 0.445 135 K N -0.035 120.370 120.400 0.009 0.000 2.437 135 K HA 0.072 4.392 4.320 0.001 0.000 0.198 135 K C -0.332 176.279 176.600 0.019 0.000 1.024 135 K CA 0.220 56.516 56.287 0.015 0.000 1.148 135 K CB -0.574 31.938 32.500 0.021 0.000 0.860 135 K HN 0.641 nan 8.250 nan 0.000 0.515 136 N N 0.684 119.393 118.700 0.016 0.000 2.727 136 N HA -0.185 4.555 4.740 0.001 0.000 0.249 136 N C 0.167 175.692 175.510 0.025 0.000 1.048 136 N CA 0.273 53.331 53.050 0.013 0.000 0.714 136 N CB -1.476 37.011 38.487 0.001 0.000 0.959 136 N HN 0.203 nan 8.380 nan 0.000 0.544 137 L N -0.892 120.366 121.223 0.058 0.000 2.607 137 L HA 0.216 4.556 4.340 0.001 0.000 0.228 137 L C 0.301 177.264 176.870 0.155 0.000 1.123 137 L CA 0.245 55.160 54.840 0.125 0.000 0.890 137 L CB 0.101 42.278 42.059 0.197 0.000 1.103 137 L HN 0.233 nan 8.230 nan 0.000 0.468 138 L N -0.671 120.603 121.223 0.084 0.000 2.295 138 L HA 0.355 4.696 4.340 0.001 0.000 0.285 138 L C 0.408 177.297 176.870 0.031 0.000 1.035 138 L CA -0.308 54.577 54.840 0.076 0.000 0.806 138 L CB 1.741 43.831 42.059 0.052 0.000 1.214 138 L HN -0.057 nan 8.230 nan 0.000 0.426 139 S N 1.013 116.728 115.700 0.026 0.000 2.600 139 S HA 0.056 4.527 4.470 0.001 0.000 0.265 139 S C 1.106 175.702 174.600 -0.008 0.000 1.325 139 S CA -0.581 57.614 58.200 -0.008 0.000 1.002 139 S CB 1.055 64.244 63.200 -0.018 0.000 0.921 139 S HN 0.642 nan 8.310 nan 0.000 0.554 140 E N 0.553 120.737 120.200 -0.027 0.000 2.058 140 E HA -0.155 4.196 4.350 0.001 0.000 0.194 140 E C 0.155 176.722 176.600 -0.055 0.000 0.997 140 E CA 0.881 57.258 56.400 -0.039 0.000 0.801 140 E CB 0.072 29.742 29.700 -0.049 0.000 0.746 140 E HN 0.408 nan 8.360 nan 0.000 0.450 141 Q N 1.227 120.981 119.800 -0.077 0.000 2.503 141 Q HA 0.268 4.608 4.340 0.001 0.000 0.227 141 Q C -0.587 175.428 176.000 0.024 0.000 1.109 141 Q CA -0.029 55.699 55.803 -0.125 0.000 0.922 141 Q CB 1.307 29.894 28.738 -0.251 0.000 1.249 141 Q HN 0.023 nan 8.270 nan 0.000 0.530 145 V N 3.630 123.549 119.914 0.009 0.000 2.348 145 V HA 0.384 4.504 4.120 0.001 0.000 0.270 145 V C 0.229 176.421 176.094 0.164 0.000 1.037 145 V CA -0.266 62.090 62.300 0.094 0.000 0.872 145 V CB 1.164 33.058 31.823 0.118 0.000 1.002 145 V HN 0.966 nan 8.190 nan 0.000 0.464 146 C N 4.418 123.810 119.300 0.155 0.000 2.329 146 C HA 0.612 5.073 4.460 0.001 0.000 0.329 146 C C 0.273 175.317 174.990 0.090 0.000 1.275 146 C CA -0.815 58.285 59.018 0.137 0.000 1.726 146 C CB 0.523 28.363 27.740 0.167 0.000 2.291 146 C HN 0.915 nan 8.230 nan 0.000 0.514 147 E N 1.671 121.915 120.200 0.073 0.000 2.191 147 E HA 0.610 4.960 4.350 0.001 0.000 0.263 147 E C -0.316 176.296 176.600 0.020 0.000 0.881 147 E CA 0.024 56.451 56.400 0.046 0.000 0.757 147 E CB 1.357 31.090 29.700 0.056 0.000 1.147 147 E HN 0.914 nan 8.360 nan 0.000 0.414 148 T N 0.371 114.937 114.554 0.019 0.000 2.804 148 T HA 0.362 4.712 4.350 0.001 0.000 0.290 148 T C -0.338 174.391 174.700 0.048 0.000 1.099 148 T CA -0.994 61.124 62.100 0.029 0.000 1.011 148 T CB 1.111 69.993 68.868 0.024 0.000 1.291 148 T HN 0.165 nan 8.240 nan 0.000 0.523 149 D N 0.675 121.136 120.400 0.102 0.000 2.382 149 D HA 0.187 4.827 4.640 0.001 0.000 0.240 149 D C 1.278 177.603 176.300 0.041 0.000 1.146 149 D CA -0.245 53.804 54.000 0.081 0.000 0.897 149 D CB 1.049 41.931 40.800 0.137 0.000 1.197 149 D HN 0.708 nan 8.370 nan 0.000 0.432 150 K N 0.224 120.629 120.400 0.008 0.000 2.152 150 K HA -0.174 4.146 4.320 0.001 0.000 0.206 150 K C 1.360 177.958 176.600 -0.003 0.000 1.048 150 K CA 1.539 57.818 56.287 -0.013 0.000 0.933 150 K CB -0.021 32.466 32.500 -0.021 0.000 0.721 150 K HN 0.581 nan 8.250 nan 0.000 0.447 151 T N -1.747 112.818 114.554 0.018 0.000 3.113 151 T HA 0.096 4.446 4.350 0.001 0.000 0.256 151 T C 0.619 175.347 174.700 0.048 0.000 1.131 151 T CA -0.194 61.923 62.100 0.028 0.000 1.074 151 T CB 0.001 68.888 68.868 0.032 0.000 0.944 151 T HN -0.108 nan 8.240 nan 0.000 0.516 152 V N 2.870 122.819 119.914 0.060 0.000 2.470 152 V HA 0.305 4.425 4.120 0.001 0.000 0.276 152 V C 0.280 176.387 176.094 0.022 0.000 1.040 152 V CA -0.566 61.763 62.300 0.048 0.000 1.008 152 V CB 0.400 32.251 31.823 0.046 0.000 0.990 152 V HN 0.459 nan 8.190 nan 0.000 0.477 153 L N 6.753 127.987 121.223 0.018 0.000 2.289 153 L HA 0.572 4.912 4.340 0.001 0.000 0.285 153 L C -0.320 176.565 176.870 0.025 0.000 1.049 153 L CA -0.180 54.669 54.840 0.015 0.000 0.804 153 L CB 1.066 43.131 42.059 0.011 0.000 1.195 153 L HN 0.425 nan 8.230 nan 0.000 0.428 154 L N 4.295 125.543 121.223 0.043 0.000 2.354 154 L HA 0.601 4.941 4.340 0.001 0.000 0.269 154 L C -2.002 174.929 176.870 0.101 0.000 1.005 154 L CA -1.867 53.025 54.840 0.086 0.000 0.819 154 L CB 2.226 44.381 42.059 0.161 0.000 1.311 154 L HN 0.450 nan 8.230 nan 0.000 0.423 155 P HA 0.158 nan 4.420 nan 0.000 0.272 155 P C -0.379 177.027 177.300 0.177 0.000 1.223 155 P CA -0.443 62.720 63.100 0.105 0.000 0.784 155 P CB 1.095 32.836 31.700 0.069 0.000 0.923 156 K N 0.493 120.962 120.400 0.115 0.000 2.211 156 K HA -0.047 4.273 4.320 0.001 0.000 0.203 156 K C 0.529 177.245 176.600 0.193 0.000 1.050 156 K CA 1.175 57.527 56.287 0.109 0.000 0.945 156 K CB 0.120 32.653 32.500 0.055 0.000 0.732 156 K HN 0.580 nan 8.250 nan 0.000 0.451 157 E N 0.449 120.754 120.200 0.176 0.000 2.293 157 E HA 0.462 4.812 4.350 0.001 0.000 0.270 157 E C -1.021 175.631 176.600 0.086 0.000 0.879 157 E CA -0.494 56.002 56.400 0.160 0.000 0.756 157 E CB 2.529 32.283 29.700 0.089 0.000 1.208 157 E HN -0.023 nan 8.360 nan 0.000 0.428 158 I N 2.133 122.714 120.570 0.018 0.000 2.548 158 I HA 0.461 4.631 4.170 0.001 0.000 0.287 158 I C 0.417 176.491 176.117 -0.072 0.000 1.103 158 I CA -0.465 60.776 61.300 -0.099 0.000 1.049 158 I CB 1.565 39.375 38.000 -0.318 0.000 1.232 158 I HN 0.865 nan 8.210 nan 0.000 0.429 159 A N 4.934 127.726 122.820 -0.046 0.000 5.382 159 A HA -0.303 4.017 4.320 0.001 0.000 0.307 159 A C 1.212 178.793 177.584 -0.005 0.000 1.937 159 A CA 1.790 53.811 52.037 -0.028 0.000 0.715 159 A CB -1.896 17.080 19.000 -0.040 0.000 1.293 159 A HN 1.017 nan 8.150 nan 0.000 0.374 160 T N -1.204 113.351 114.554 0.002 0.000 3.105 160 T HA 0.599 4.949 4.350 0.001 0.000 0.253 160 T C 0.459 175.182 174.700 0.039 0.000 1.047 160 T CA 0.543 62.654 62.100 0.018 0.000 0.944 160 T CB -0.553 68.322 68.868 0.012 0.000 1.016 160 T HN 0.695 nan 8.240 nan 0.000 0.544 161 L N 0.997 122.249 121.223 0.048 0.000 2.399 161 L HA 0.789 5.130 4.340 0.001 0.000 0.265 161 L C 0.652 177.646 176.870 0.206 0.000 1.089 161 L CA -1.059 53.850 54.840 0.115 0.000 0.802 161 L CB 1.206 43.332 42.059 0.111 0.000 1.180 161 L HN 0.294 nan 8.230 nan 0.000 0.454 162 G N 0.992 109.941 108.800 0.249 0.000 2.612 162 G HA2 0.587 4.547 3.960 0.001 0.000 0.298 162 G HA3 0.587 4.547 3.960 0.001 0.000 0.298 162 G C -0.905 174.068 174.900 0.121 0.000 1.336 162 G CA -0.727 44.506 45.100 0.222 0.000 0.953 162 G HN 0.427 nan 8.290 nan 0.000 0.482 163 I N 1.317 121.840 120.570 -0.078 0.000 2.587 163 I HA 0.016 4.186 4.170 0.001 0.000 0.284 163 I C 0.809 176.901 176.117 -0.043 0.000 1.134 163 I CA -0.065 61.039 61.300 -0.328 0.000 1.410 163 I CB 0.926 38.706 38.000 -0.367 0.000 1.392 163 I HN 0.773 nan 8.210 nan 0.000 0.545 164 W N 8.153 129.317 121.300 -0.227 0.000 2.644 164 W HA 0.202 4.862 4.660 0.000 0.000 0.279 164 W C -0.009 176.427 176.519 -0.139 0.000 1.164 164 W CA 0.318 57.575 57.345 -0.145 0.000 1.457 164 W CB 0.389 29.760 29.460 -0.148 0.000 1.087 164 W HN 0.212 nan 8.180 nan 0.000 0.573 165 K N 0.685 120.847 120.400 -0.397 0.000 2.508 165 K HA 0.375 4.695 4.320 0.001 0.000 0.260 165 K C -1.568 174.820 176.600 -0.352 0.000 0.949 165 K CA -0.739 55.226 56.287 -0.538 0.000 0.834 165 K CB 2.887 34.865 32.500 -0.870 0.000 1.365 165 K HN -0.209 nan 8.250 nan 0.000 0.437 166 E N 1.933 121.953 120.200 -0.300 0.000 2.307 166 E HA 0.227 4.577 4.350 0.001 0.000 0.280 166 E C -1.976 174.470 176.600 -0.257 0.000 0.900 166 E CA -0.521 55.728 56.400 -0.252 0.000 0.790 166 E CB 1.659 31.234 29.700 -0.208 0.000 1.261 166 E HN 0.342 nan 8.360 nan 0.000 0.405 167 K N 4.956 125.165 120.400 -0.317 0.000 2.443 167 K HA 0.504 4.824 4.320 0.001 0.000 0.252 167 K C -1.237 174.996 176.600 -0.612 0.000 0.933 167 K CA -0.642 55.396 56.287 -0.416 0.000 0.792 167 K CB 1.175 33.423 32.500 -0.420 0.000 1.185 167 K HN 0.486 nan 8.250 nan 0.000 0.425 168 I N 6.015 126.306 120.570 -0.464 0.000 2.359 168 I HA 0.294 4.464 4.170 0.001 0.000 0.284 168 I C -1.141 174.810 176.117 -0.277 0.000 1.018 168 I CA -0.856 60.214 61.300 -0.382 0.000 1.173 168 I CB 0.527 38.417 38.000 -0.182 0.000 1.326 168 I HN 0.545 nan 8.210 nan 0.000 0.462 169 Y N 3.639 123.918 120.300 -0.036 0.000 2.346 169 Y HA 0.819 5.370 4.550 0.001 0.000 0.332 169 Y C 0.685 176.569 175.900 -0.027 0.000 0.985 169 Y CA -0.924 57.157 58.100 -0.031 0.000 1.112 169 Y CB 1.355 39.796 38.460 -0.033 0.000 1.170 169 Y HN 0.777 nan 8.280 nan 0.000 0.447 170 G N 2.968 111.860 108.800 0.153 0.000 2.498 170 G HA2 -0.327 3.634 3.960 0.001 0.000 0.251 170 G HA3 -0.327 3.634 3.960 0.001 0.000 0.251 170 G C 0.378 175.309 174.900 0.051 0.000 1.170 170 G CA 0.199 45.351 45.100 0.087 0.000 0.944 170 G HN 1.352 nan 8.290 nan 0.000 0.567 171 I N -0.104 120.490 120.570 0.040 0.000 3.875 171 I HA 0.511 4.681 4.170 0.001 0.000 0.329 171 I C 0.896 177.022 176.117 0.016 0.000 1.295 171 I CA 0.703 62.010 61.300 0.012 0.000 1.129 171 I CB -0.088 37.908 38.000 -0.006 0.000 1.008 171 I HN 0.748 nan 8.210 nan 0.000 0.413 172 S N 0.950 116.677 115.700 0.044 0.000 2.638 172 S HA 0.644 5.114 4.470 0.001 0.000 0.302 172 S C -0.620 173.959 174.600 -0.034 0.000 1.096 172 S CA -0.756 57.464 58.200 0.033 0.000 0.953 172 S CB 2.669 65.916 63.200 0.079 0.000 1.107 172 S HN 0.328 nan 8.310 nan 0.000 0.503 173 K N 0.859 121.221 120.400 -0.063 0.000 2.427 173 K HA 0.650 4.970 4.320 0.001 0.000 0.252 173 K C -2.007 174.515 176.600 -0.130 0.000 0.931 173 K CA -0.787 55.405 56.287 -0.158 0.000 0.793 173 K CB 2.034 34.467 32.500 -0.112 0.000 1.211 173 K HN 0.576 nan 8.250 nan 0.000 0.426 174 V N 3.143 122.924 119.914 -0.221 0.000 2.384 174 V HA 0.390 4.510 4.120 0.001 0.000 0.287 174 V C -0.691 175.319 176.094 -0.141 0.000 1.020 174 V CA -0.570 61.658 62.300 -0.120 0.000 0.850 174 V CB 1.664 33.440 31.823 -0.078 0.000 0.987 174 V HN 0.854 nan 8.190 nan 0.000 0.436 175 T N 4.473 118.979 114.554 -0.079 0.000 2.792 175 T HA 0.566 4.916 4.350 0.001 0.000 0.280 175 T C -0.437 174.201 174.700 -0.103 0.000 0.990 175 T CA -0.412 61.606 62.100 -0.136 0.000 0.960 175 T CB 1.668 70.475 68.868 -0.103 0.000 0.939 175 T HN 0.316 nan 8.240 nan 0.000 0.439 176 V N 4.341 124.146 119.914 -0.182 0.000 2.357 176 V HA 0.417 4.537 4.120 0.001 0.000 0.284 176 V C -1.037 174.996 176.094 -0.102 0.000 1.018 176 V CA -0.918 61.352 62.300 -0.049 0.000 0.841 176 V CB 0.479 32.316 31.823 0.023 0.000 0.991 176 V HN 0.800 nan 8.190 nan 0.000 0.437 177 Y N 3.829 124.171 120.300 0.069 0.000 2.361 177 Y HA 0.695 5.246 4.550 0.001 0.000 0.332 177 Y C 0.305 176.220 175.900 0.026 0.000 1.101 177 Y CA -0.600 57.533 58.100 0.056 0.000 1.137 177 Y CB 2.067 40.544 38.460 0.027 0.000 1.207 177 Y HN 0.558 nan 8.280 nan 0.000 0.463 178 V N -0.153 119.844 119.914 0.137 0.000 3.078 178 V HA 0.602 4.723 4.120 0.001 0.000 0.311 178 V C -0.846 175.280 176.094 0.053 0.000 1.138 178 V CA -1.521 60.767 62.300 -0.020 0.000 1.007 178 V CB 1.819 33.425 31.823 -0.361 0.000 1.045 178 V HN 0.857 nan 8.190 nan 0.000 0.432 179 N N 0.467 119.214 118.700 0.078 0.000 2.453 179 N HA 0.255 4.995 4.740 0.001 0.000 0.253 179 N C -0.184 175.354 175.510 0.047 0.000 1.252 179 N CA -0.312 52.776 53.050 0.065 0.000 0.917 179 N CB 0.580 39.097 38.487 0.050 0.000 1.117 179 N HN 0.956 nan 8.380 nan 0.000 0.442 180 E N 0.303 120.520 120.200 0.029 0.000 2.351 180 E HA 0.273 4.623 4.350 0.001 0.000 0.266 180 E C 0.880 177.474 176.600 -0.009 0.000 1.031 180 E CA 0.967 57.378 56.400 0.018 0.000 0.911 180 E CB -0.360 29.350 29.700 0.018 0.000 0.986 180 E HN 0.844 nan 8.360 nan 0.000 0.446 181 G N 4.088 112.879 108.800 -0.014 0.000 2.144 181 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 181 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 181 G C -0.008 174.796 174.900 -0.160 0.000 0.988 181 G CA 0.061 45.126 45.100 -0.059 0.000 0.659 181 G HN 0.786 nan 8.290 nan 0.000 0.522 182 H N 1.556 120.503 119.070 -0.204 0.000 2.964 182 H HA 0.167 4.724 4.556 0.001 0.000 0.328 182 H C 0.395 175.585 175.328 -0.230 0.000 1.030 182 H CA 0.227 56.111 56.048 -0.272 0.000 1.445 182 H CB 0.365 29.989 29.762 -0.230 0.000 1.449 182 H HN 0.360 nan 8.280 nan 0.000 0.581 183 H N 4.400 123.255 119.070 -0.358 0.000 2.815 183 H HA -0.014 4.542 4.556 0.001 0.000 0.350 183 H C 1.024 176.309 175.328 -0.073 0.000 1.080 183 H CA -0.116 55.826 56.048 -0.177 0.000 1.433 183 H CB 0.292 29.902 29.762 -0.254 0.000 1.432 183 H HN 0.692 nan 8.280 nan 0.000 0.592 184 H N 1.646 120.788 119.070 0.120 0.000 2.836 184 H HA 0.004 4.560 4.556 0.000 0.000 0.368 184 H C -0.649 174.779 175.328 0.167 0.000 1.164 184 H CA -0.098 56.027 56.048 0.128 0.000 1.425 184 H CB 0.245 30.052 29.762 0.074 0.000 1.414 184 H HN 0.525 nan 8.280 nan 0.000 0.614 185 H N 0.944 119.946 119.070 -0.114 0.000 2.580 185 H HA 0.144 4.700 4.556 0.000 0.000 0.322 185 H C 0.326 175.514 175.328 -0.234 0.000 1.082 185 H CA -0.286 55.684 56.048 -0.132 0.000 1.383 185 H CB 0.185 29.978 29.762 0.053 0.000 1.450 185 H HN 0.542 nan 8.280 nan 0.000 0.505 186 H N 3.881 122.827 119.070 -0.207 0.000 2.610 186 H HA 0.116 4.673 4.556 0.000 0.000 0.336 186 H C 0.029 175.309 175.328 -0.081 0.000 1.087 186 H CA -0.098 55.878 56.048 -0.120 0.000 1.405 186 H CB 0.305 30.021 29.762 -0.077 0.000 1.460 186 H HN 0.669 nan 8.280 nan 0.000 0.538 187 H N 0.000 119.298 119.070 0.380 0.000 2.539 187 H HA 0.000 4.556 4.556 0.000 0.000 0.296 187 H CA 0.000 56.236 56.048 0.314 0.000 1.023 187 H CB 0.000 29.877 29.762 0.191 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496