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 2ja5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 E N 1.251 121.451 120.200 0.000 0.000 2.374 3 E HA 0.733 5.083 4.350 0.000 0.000 0.260 3 E C -0.205 176.395 176.600 0.000 0.000 1.101 3 E CA -0.071 56.330 56.400 0.001 0.000 0.907 3 E CB 0.559 30.260 29.700 0.003 0.000 1.014 3 E HN 0.493 nan 8.360 nan 0.000 0.427 4 E N -1.225 118.976 120.200 0.001 0.000 2.077 4 E HA 0.161 4.511 4.350 0.000 0.000 0.253 4 E C -0.370 176.232 176.600 0.002 0.000 1.569 4 E CA -0.163 56.237 56.400 0.001 0.000 0.978 4 E CB -0.264 29.435 29.700 -0.002 0.000 1.515 4 E HN 0.512 nan 8.360 nan 0.000 0.476 5 G N 0.799 109.600 108.800 0.003 0.000 2.443 5 G HA2 0.243 4.203 3.960 0.000 0.000 0.286 5 G HA3 0.243 4.203 3.960 0.000 0.000 0.286 5 G C -2.150 172.754 174.900 0.007 0.000 1.393 5 G CA -0.284 44.820 45.100 0.006 0.000 1.080 5 G HN 0.395 nan 8.290 nan 0.000 0.566 6 P HA -0.145 nan 4.420 nan 0.000 0.254 6 P C -0.494 176.812 177.300 0.009 0.000 1.094 6 P CA 1.265 64.376 63.100 0.018 0.000 0.763 6 P CB 0.031 31.741 31.700 0.017 0.000 0.670 7 Q N 0.882 120.691 119.800 0.014 0.000 2.359 7 Q HA 0.654 4.994 4.340 0.000 0.000 0.275 7 Q C -0.212 175.795 176.000 0.010 0.000 1.082 7 Q CA -1.259 54.547 55.803 0.005 0.000 0.849 7 Q CB 2.230 30.973 28.738 0.008 0.000 1.377 7 Q HN 0.182 nan 8.270 nan 0.000 0.452 8 V N 0.334 120.244 119.914 -0.007 0.000 3.103 8 V HA 0.526 4.646 4.120 0.000 0.000 0.318 8 V C -0.613 175.496 176.094 0.026 0.000 1.114 8 V CA -0.867 61.432 62.300 -0.002 0.000 1.020 8 V CB 1.960 33.720 31.823 -0.105 0.000 1.085 8 V HN 0.711 nan 8.190 nan 0.000 0.446 9 K N 1.446 121.886 120.400 0.066 0.000 3.333 9 K HA 0.423 4.743 4.320 0.000 0.000 0.173 9 K C -0.917 175.754 176.600 0.119 0.000 1.138 9 K CA -0.326 56.010 56.287 0.082 0.000 0.771 9 K CB 0.802 33.359 32.500 0.094 0.000 0.982 9 K HN 0.561 nan 8.250 nan 0.000 0.572 10 I N 1.660 122.295 120.570 0.107 0.000 3.089 10 I HA -0.264 3.907 4.170 0.000 0.000 0.321 10 I C 1.294 177.493 176.117 0.136 0.000 1.222 10 I CA 0.835 62.224 61.300 0.149 0.000 1.452 10 I CB -0.047 38.008 38.000 0.091 0.000 1.321 10 I HN 0.348 nan 8.210 nan 0.000 0.539 11 R N 4.822 125.408 120.500 0.142 0.000 1.177 11 R HA 0.260 4.600 4.340 0.000 0.000 0.084 11 R C 0.033 176.395 176.300 0.104 0.000 1.117 11 R CA -0.732 55.440 56.100 0.120 0.000 2.033 11 R CB 0.137 30.481 30.300 0.074 0.000 0.945 11 R HN 0.569 nan 8.270 nan 0.000 0.717 12 E N 0.131 120.384 120.200 0.088 0.000 2.437 12 E HA 0.217 4.567 4.350 0.000 0.000 0.263 12 E C -0.971 175.677 176.600 0.080 0.000 1.030 12 E CA 0.114 56.559 56.400 0.075 0.000 0.934 12 E CB 0.699 30.435 29.700 0.061 0.000 0.943 12 E HN 0.442 nan 8.360 nan 0.000 0.444 13 A N 1.912 124.774 122.820 0.069 0.000 2.517 13 A HA 0.560 4.880 4.320 0.000 0.000 0.297 13 A C -0.554 177.062 177.584 0.054 0.000 1.050 13 A CA -0.489 51.591 52.037 0.071 0.000 0.694 13 A CB 1.521 20.564 19.000 0.072 0.000 1.277 13 A HN 0.595 nan 8.150 nan 0.000 0.400 14 S N 1.319 117.050 115.700 0.052 0.000 3.331 14 S HA 0.516 4.986 4.470 0.000 0.000 0.316 14 S C 0.785 175.408 174.600 0.038 0.000 1.104 14 S CA 0.117 58.341 58.200 0.041 0.000 0.977 14 S CB 0.818 64.040 63.200 0.037 0.000 1.370 14 S HN 0.747 nan 8.310 nan 0.000 0.731 15 K N 0.028 120.447 120.400 0.032 0.000 2.361 15 K HA 0.161 4.481 4.320 0.000 0.000 0.196 15 K C -0.411 176.209 176.600 0.032 0.000 1.039 15 K CA 0.786 57.090 56.287 0.028 0.000 1.001 15 K CB 0.008 32.521 32.500 0.022 0.000 0.795 15 K HN 0.551 nan 8.250 nan 0.000 0.495 16 D N 0.323 120.745 120.400 0.036 0.000 2.636 16 D HA 0.167 4.807 4.640 0.000 0.000 0.270 16 D C -0.871 175.456 176.300 0.046 0.000 1.430 16 D CA -0.130 53.893 54.000 0.038 0.000 0.796 16 D CB 0.542 41.361 40.800 0.031 0.000 1.117 16 D HN 0.061 nan 8.370 nan 0.000 0.480 17 N N -0.008 118.725 118.700 0.055 0.000 2.636 17 N HA 0.183 4.923 4.740 0.000 0.000 0.261 17 N C -1.090 174.474 175.510 0.091 0.000 1.195 17 N CA -0.321 52.769 53.050 0.065 0.000 0.902 17 N CB 2.944 41.462 38.487 0.050 0.000 1.627 17 N HN -0.277 nan 8.380 nan 0.000 0.491 18 V N 0.876 120.868 119.914 0.129 0.000 2.637 18 V HA 0.063 4.183 4.120 0.000 0.000 0.296 18 V C -0.289 175.967 176.094 0.270 0.000 1.118 18 V CA -0.615 61.809 62.300 0.207 0.000 1.230 18 V CB 0.580 32.557 31.823 0.257 0.000 1.360 18 V HN 0.594 nan 8.190 nan 0.000 0.620 19 D N 2.978 123.450 120.400 0.119 0.000 2.583 19 D HA 0.151 4.791 4.640 0.000 0.000 0.232 19 D C -0.369 176.012 176.300 0.134 0.000 1.128 19 D CA 0.893 54.906 54.000 0.022 0.000 0.859 19 D CB 0.431 41.237 40.800 0.010 0.000 1.169 19 D HN 0.382 nan 8.370 nan 0.000 0.481 20 F N 1.148 121.101 119.950 0.005 0.000 2.741 20 F HA 0.553 5.080 4.527 0.000 0.000 0.313 20 F C -1.499 174.277 175.800 -0.040 0.000 1.153 20 F CA -1.289 56.706 58.000 -0.008 0.000 0.931 20 F CB 0.833 39.836 39.000 0.004 0.000 1.335 20 F HN 0.090 nan 8.300 nan 0.000 0.460 21 I N 2.830 123.578 120.570 0.296 0.000 2.411 21 I HA 0.383 4.553 4.170 0.000 0.000 0.284 21 I C -1.314 174.914 176.117 0.185 0.000 1.012 21 I CA -0.654 60.690 61.300 0.074 0.000 1.119 21 I CB 1.770 39.736 38.000 -0.057 0.000 1.261 21 I HN 0.552 nan 8.210 nan 0.000 0.448 22 L N 7.308 128.650 121.223 0.199 0.000 2.265 22 L HA 0.430 4.770 4.340 0.000 0.000 0.288 22 L C 0.116 177.066 176.870 0.133 0.000 1.058 22 L CA 0.263 55.236 54.840 0.221 0.000 0.809 22 L CB 0.894 43.150 42.059 0.328 0.000 1.179 22 L HN 0.702 nan 8.230 nan 0.000 0.429 23 S N 2.359 118.109 115.700 0.083 0.000 2.570 23 S HA 0.511 4.982 4.470 0.000 0.000 0.286 23 S C -0.144 174.491 174.600 0.059 0.000 1.099 23 S CA -0.796 57.429 58.200 0.042 0.000 0.913 23 S CB 1.571 64.763 63.200 -0.012 0.000 1.085 23 S HN 0.687 nan 8.310 nan 0.000 0.480 24 N N -0.723 118.006 118.700 0.048 0.000 2.753 24 N HA -0.157 4.583 4.740 0.000 0.000 0.252 24 N C -0.474 175.079 175.510 0.071 0.000 1.071 24 N CA 0.906 53.983 53.050 0.046 0.000 0.690 24 N CB -1.785 36.718 38.487 0.026 0.000 0.906 24 N HN 1.497 nan 8.380 nan 0.000 0.552 25 V N -3.187 116.803 119.914 0.127 0.000 3.182 25 V HA 0.774 4.894 4.120 0.000 0.000 0.308 25 V C -0.194 175.985 176.094 0.141 0.000 1.240 25 V CA -1.031 61.332 62.300 0.106 0.000 1.063 25 V CB 1.905 33.775 31.823 0.077 0.000 1.076 25 V HN 0.129 nan 8.190 nan 0.000 0.446 26 D N 0.624 121.066 120.400 0.069 0.000 2.225 26 D HA 0.495 5.135 4.640 0.000 0.000 0.249 26 D C 0.794 177.110 176.300 0.028 0.000 1.052 26 D CA -0.484 53.561 54.000 0.075 0.000 0.909 26 D CB 1.684 42.504 40.800 0.034 0.000 1.186 26 D HN 0.646 nan 8.370 nan 0.000 0.431 27 L N 2.589 123.877 121.223 0.109 0.000 2.013 27 L HA -0.192 4.148 4.340 0.000 0.000 0.212 27 L C 1.914 178.719 176.870 -0.108 0.000 1.073 27 L CA 2.173 57.000 54.840 -0.023 0.000 0.753 27 L CB -1.004 41.115 42.059 0.100 0.000 0.890 27 L HN 0.550 nan 8.230 nan 0.000 0.432 28 A N -0.090 122.714 122.820 -0.025 0.000 1.870 28 A HA -0.421 3.899 4.320 0.000 0.000 0.219 28 A C 2.491 180.035 177.584 -0.066 0.000 1.286 28 A CA 3.238 55.257 52.037 -0.029 0.000 0.682 28 A CB -1.184 17.810 19.000 -0.010 0.000 0.844 28 A HN 0.676 nan 8.150 nan 0.000 0.460 29 M N -0.523 119.035 119.600 -0.068 0.000 2.143 29 M HA -0.220 4.260 4.480 0.000 0.000 0.258 29 M C 2.109 178.344 176.300 -0.108 0.000 1.071 29 M CA 2.260 57.517 55.300 -0.071 0.000 1.088 29 M CB -0.287 32.281 32.600 -0.053 0.000 1.360 29 M HN 0.493 nan 8.290 nan 0.000 0.404 30 A N 0.374 123.053 122.820 -0.235 0.000 1.845 30 A HA -0.238 4.083 4.320 0.000 0.000 0.215 30 A C 1.855 179.439 177.584 -0.001 0.000 1.195 30 A CA 2.279 54.157 52.037 -0.265 0.000 0.616 30 A CB -1.240 17.175 19.000 -0.976 0.000 0.832 30 A HN 0.712 nan 8.150 nan 0.000 0.443 31 N N -0.050 118.625 118.700 -0.041 0.000 2.039 31 N HA -0.140 4.600 4.740 0.000 0.000 0.193 31 N C 1.828 177.256 175.510 -0.137 0.000 1.044 31 N CA 2.096 55.015 53.050 -0.218 0.000 0.847 31 N CB -0.304 38.044 38.487 -0.233 0.000 1.030 31 N HN 0.338 nan 8.380 nan 0.000 0.422 32 S N 0.262 115.910 115.700 -0.087 0.000 2.399 32 S HA -0.230 4.240 4.470 0.000 0.000 0.235 32 S C 1.732 176.307 174.600 -0.041 0.000 1.063 32 S CA 1.513 59.678 58.200 -0.057 0.000 1.070 32 S CB -0.729 62.447 63.200 -0.041 0.000 0.904 32 S HN 0.430 nan 8.310 nan 0.000 0.456 33 L N 2.324 123.531 121.223 -0.026 0.000 1.988 33 L HA -0.028 4.312 4.340 0.000 0.000 0.207 33 L C 2.327 179.202 176.870 0.008 0.000 1.071 33 L CA 2.068 56.912 54.840 0.006 0.000 0.744 33 L CB -1.082 40.999 42.059 0.037 0.000 0.893 33 L HN 0.266 nan 8.230 nan 0.000 0.433 34 R N -0.165 120.333 120.500 -0.003 0.000 2.196 34 R HA -0.310 4.030 4.340 0.000 0.000 0.244 34 R C 2.296 178.570 176.300 -0.043 0.000 1.121 34 R CA 2.904 58.984 56.100 -0.035 0.000 0.930 34 R CB -0.465 29.702 30.300 -0.222 0.000 0.890 34 R HN 0.476 nan 8.270 nan 0.000 0.435 35 R N -0.000 120.454 120.500 -0.076 0.000 2.097 35 R HA -0.143 4.197 4.340 0.000 0.000 0.236 35 R C 2.452 178.744 176.300 -0.012 0.000 1.135 35 R CA 2.037 58.108 56.100 -0.049 0.000 0.934 35 R CB -1.058 29.209 30.300 -0.056 0.000 0.846 35 R HN 0.169 nan 8.270 nan 0.000 0.431 36 V N 2.005 121.914 119.914 -0.008 0.000 2.313 36 V HA -0.345 3.775 4.120 0.000 0.000 0.253 36 V C 2.544 178.652 176.094 0.023 0.000 1.070 36 V CA 2.260 64.565 62.300 0.008 0.000 1.057 36 V CB -0.614 31.214 31.823 0.007 0.000 0.653 36 V HN 0.350 nan 8.190 nan 0.000 0.450 37 M N -0.942 118.675 119.600 0.029 0.000 2.086 37 M HA -0.161 4.320 4.480 0.000 0.000 0.261 37 M C 2.209 178.536 176.300 0.045 0.000 1.067 37 M CA 2.105 57.432 55.300 0.045 0.000 1.116 37 M CB -0.571 32.066 32.600 0.062 0.000 1.348 37 M HN 0.275 nan 8.290 nan 0.000 0.407 38 I N 0.095 120.686 120.570 0.034 0.000 2.099 38 I HA -0.276 3.894 4.170 0.000 0.000 0.239 38 I C 2.414 178.563 176.117 0.052 0.000 1.066 38 I CA 1.760 63.082 61.300 0.037 0.000 1.324 38 I CB -0.512 37.498 38.000 0.018 0.000 1.037 38 I HN 0.300 nan 8.210 nan 0.000 0.401 39 A N -0.709 122.140 122.820 0.047 0.000 2.259 39 A HA 0.117 4.437 4.320 0.000 0.000 0.213 39 A C 1.684 179.308 177.584 0.067 0.000 1.209 39 A CA -0.010 52.067 52.037 0.066 0.000 0.910 39 A CB 0.014 19.047 19.000 0.056 0.000 0.946 39 A HN 0.387 nan 8.150 nan 0.000 0.497 40 E N -0.355 119.874 120.200 0.049 0.000 2.501 40 E HA 0.265 4.615 4.350 0.000 0.000 0.201 40 E C -0.602 176.026 176.600 0.046 0.000 1.016 40 E CA -0.194 56.232 56.400 0.044 0.000 0.920 40 E CB 0.502 30.218 29.700 0.027 0.000 1.023 40 E HN 0.513 nan 8.360 nan 0.000 0.474 41 I N 3.503 124.103 120.570 0.051 0.000 2.337 41 I HA 0.134 4.304 4.170 0.000 0.000 0.291 41 I C -2.287 173.855 176.117 0.041 0.000 1.046 41 I CA -2.257 59.069 61.300 0.043 0.000 1.324 41 I CB 0.638 38.664 38.000 0.043 0.000 1.409 41 I HN -0.297 nan 8.210 nan 0.000 0.494 42 P HA 0.071 nan 4.420 nan 0.000 0.265 42 P C -0.572 176.704 177.300 -0.040 0.000 1.193 42 P CA 0.411 63.481 63.100 -0.049 0.000 0.765 42 P CB 0.667 32.317 31.700 -0.083 0.000 0.823 43 T N 1.952 116.480 114.554 -0.043 0.000 2.618 43 T HA 0.620 4.971 4.350 0.000 0.000 0.286 43 T C -1.023 173.711 174.700 0.058 0.000 1.027 43 T CA -0.582 61.547 62.100 0.048 0.000 1.063 43 T CB 0.708 69.675 68.868 0.164 0.000 1.440 43 T HN 0.243 nan 8.240 nan 0.000 0.505 44 L N 0.237 121.552 121.223 0.152 0.000 2.370 44 L HA 0.915 5.255 4.340 0.000 0.000 0.266 44 L C -1.496 175.527 176.870 0.254 0.000 1.002 44 L CA -0.465 54.483 54.840 0.180 0.000 0.818 44 L CB 1.593 43.691 42.059 0.065 0.000 1.325 44 L HN 0.970 nan 8.230 nan 0.000 0.418 45 A N 3.812 126.810 122.820 0.298 0.000 2.586 45 A HA 0.520 4.840 4.320 0.000 0.000 0.291 45 A C -1.320 176.295 177.584 0.051 0.000 1.062 45 A CA -0.664 51.415 52.037 0.070 0.000 0.666 45 A CB 0.780 19.629 19.000 -0.252 0.000 1.281 45 A HN 0.629 nan 8.150 nan 0.000 0.421 46 I N 1.253 121.787 120.570 -0.059 0.000 2.587 46 I HA 0.102 4.272 4.170 0.000 0.000 0.284 46 I C 0.219 176.298 176.117 -0.063 0.000 1.134 46 I CA 0.782 62.055 61.300 -0.044 0.000 1.410 46 I CB 0.647 38.608 38.000 -0.065 0.000 1.392 46 I HN 0.781 nan 8.210 nan 0.000 0.545 47 D N 3.708 124.119 120.400 0.019 0.000 2.563 47 D HA 0.142 4.782 4.640 0.000 0.000 0.237 47 D C -0.368 175.952 176.300 0.032 0.000 1.282 47 D CA 0.121 54.153 54.000 0.054 0.000 0.816 47 D CB 0.596 41.547 40.800 0.251 0.000 1.066 47 D HN 0.356 nan 8.370 nan 0.000 0.501 48 S N 0.025 115.723 115.700 -0.003 0.000 2.428 48 S HA 0.293 4.763 4.470 0.000 0.000 0.269 48 S C -1.580 173.009 174.600 -0.019 0.000 1.026 48 S CA -0.623 57.569 58.200 -0.015 0.000 1.019 48 S CB 0.354 63.527 63.200 -0.046 0.000 1.191 48 S HN -0.089 nan 8.310 nan 0.000 0.429 49 V N 4.553 124.463 119.914 -0.007 0.000 2.435 49 V HA 0.535 4.656 4.120 0.000 0.000 0.290 49 V C 0.413 176.506 176.094 -0.001 0.000 1.030 49 V CA -0.496 61.801 62.300 -0.005 0.000 0.881 49 V CB 1.729 33.552 31.823 0.001 0.000 0.983 49 V HN 0.880 nan 8.190 nan 0.000 0.445 50 E N 2.848 123.048 120.200 -0.000 0.000 3.012 50 E HA 0.282 4.632 4.350 0.000 0.000 0.228 50 E C -0.625 175.976 176.600 0.001 0.000 1.184 50 E CA -0.345 56.057 56.400 0.003 0.000 1.407 50 E CB 1.101 30.806 29.700 0.008 0.000 1.438 50 E HN 0.609 nan 8.360 nan 0.000 0.435 51 V N 2.453 122.367 119.914 -0.001 0.000 2.621 51 V HA -0.183 3.937 4.120 0.000 0.000 0.300 51 V C 1.452 177.541 176.094 -0.008 0.000 1.031 51 V CA 1.155 63.451 62.300 -0.006 0.000 1.210 51 V CB 0.352 32.173 31.823 -0.003 0.000 0.864 51 V HN 0.636 nan 8.190 nan 0.000 0.477 52 E N 3.457 123.648 120.200 -0.015 0.000 2.094 52 E HA 0.034 4.384 4.350 0.000 0.000 0.193 52 E C 0.262 176.846 176.600 -0.027 0.000 0.950 52 E CA 0.854 57.244 56.400 -0.017 0.000 0.842 52 E CB 0.606 30.295 29.700 -0.018 0.000 0.816 52 E HN 0.743 nan 8.360 nan 0.000 0.465 53 T N 0.577 115.106 114.554 -0.041 0.000 2.916 53 T HA 0.423 4.773 4.350 0.000 0.000 0.298 53 T C -1.249 173.413 174.700 -0.064 0.000 1.031 53 T CA -0.847 61.219 62.100 -0.056 0.000 0.993 53 T CB 1.534 70.353 68.868 -0.081 0.000 1.045 53 T HN 0.160 nan 8.240 nan 0.000 0.454 54 N N 0.326 118.991 118.700 -0.058 0.000 2.324 54 N HA 0.501 5.241 4.740 0.000 0.000 0.285 54 N C -0.277 175.202 175.510 -0.052 0.000 1.076 54 N CA -0.648 52.370 53.050 -0.054 0.000 0.864 54 N CB 1.806 40.273 38.487 -0.033 0.000 1.632 54 N HN 0.429 nan 8.380 nan 0.000 0.478 55 T N -0.039 114.481 114.554 -0.056 0.000 3.087 55 T HA 0.164 4.514 4.350 0.000 0.000 0.283 55 T C 0.168 174.850 174.700 -0.030 0.000 0.956 55 T CA 0.004 62.077 62.100 -0.044 0.000 0.894 55 T CB -0.113 68.721 68.868 -0.057 0.000 1.160 55 T HN 0.591 nan 8.240 nan 0.000 0.532 56 T N 1.967 116.499 114.554 -0.036 0.000 2.616 56 T HA 0.112 4.462 4.350 0.000 0.000 0.327 56 T C 1.753 176.442 174.700 -0.018 0.000 1.049 56 T CA -0.181 61.898 62.100 -0.034 0.000 1.022 56 T CB 0.498 69.333 68.868 -0.054 0.000 1.009 56 T HN -0.021 nan 8.240 nan 0.000 0.535 57 V N -0.583 119.319 119.914 -0.020 0.000 3.354 57 V HA 0.129 4.249 4.120 0.000 0.000 0.258 57 V C 0.797 176.908 176.094 0.029 0.000 1.159 57 V CA 0.378 62.681 62.300 0.004 0.000 1.125 57 V CB -0.631 31.192 31.823 0.001 0.000 0.774 57 V HN 0.533 nan 8.190 nan 0.000 0.464 58 L N 1.622 122.838 121.223 -0.012 0.000 2.331 58 L HA 0.561 4.901 4.340 0.000 0.000 0.278 58 L C 0.556 177.480 176.870 0.090 0.000 1.106 58 L CA 0.306 55.153 54.840 0.012 0.000 0.824 58 L CB 0.751 42.664 42.059 -0.243 0.000 1.142 58 L HN 0.248 nan 8.230 nan 0.000 0.443 59 A N 2.794 125.745 122.820 0.219 0.000 2.371 59 A HA 0.249 4.569 4.320 0.000 0.000 0.257 59 A C 0.955 178.624 177.584 0.140 0.000 1.089 59 A CA -0.363 51.760 52.037 0.144 0.000 0.794 59 A CB 0.153 19.227 19.000 0.124 0.000 1.029 59 A HN 0.885 nan 8.150 nan 0.000 0.488 60 D N 1.119 121.564 120.400 0.075 0.000 2.633 60 D HA -0.327 4.313 4.640 0.000 0.000 0.206 60 D C 1.825 178.181 176.300 0.093 0.000 1.055 60 D CA 2.391 56.426 54.000 0.059 0.000 0.903 60 D CB -0.119 40.702 40.800 0.035 0.000 1.115 60 D HN 0.844 nan 8.370 nan 0.000 0.479 61 E N 0.751 121.005 120.200 0.089 0.000 2.333 61 E HA -0.250 4.100 4.350 0.000 0.000 0.200 61 E C 1.972 178.687 176.600 0.191 0.000 1.010 61 E CA 0.857 57.315 56.400 0.097 0.000 0.841 61 E CB -0.680 29.046 29.700 0.043 0.000 0.757 61 E HN 0.604 nan 8.360 nan 0.000 0.508 62 F N 1.131 121.097 119.950 0.026 0.000 2.053 62 F HA -0.081 4.446 4.527 0.000 0.000 0.292 62 F C 2.445 178.277 175.800 0.053 0.000 1.125 62 F CA 0.732 58.761 58.000 0.048 0.000 1.193 62 F CB 0.001 39.015 39.000 0.023 0.000 0.996 62 F HN -0.123 nan 8.300 nan 0.000 0.470 63 I N 0.827 121.487 120.570 0.150 0.000 2.151 63 I HA -0.369 3.801 4.170 0.000 0.000 0.243 63 I C 2.766 178.907 176.117 0.041 0.000 1.080 63 I CA 1.200 62.484 61.300 -0.026 0.000 1.339 63 I CB -0.889 37.077 38.000 -0.056 0.000 1.039 63 I HN 0.252 nan 8.210 nan 0.000 0.409 64 A N 0.037 122.908 122.820 0.086 0.000 1.927 64 A HA -0.340 3.980 4.320 0.000 0.000 0.220 64 A C 2.310 179.960 177.584 0.109 0.000 1.185 64 A CA 2.311 54.392 52.037 0.074 0.000 0.639 64 A CB -1.316 17.730 19.000 0.077 0.000 0.820 64 A HN 0.638 nan 8.150 nan 0.000 0.451 65 H N -0.429 118.680 119.070 0.064 0.000 2.326 65 H HA -0.098 4.458 4.556 0.000 0.000 0.301 65 H C 2.380 177.715 175.328 0.012 0.000 1.081 65 H CA 1.388 57.467 56.048 0.052 0.000 1.334 65 H CB -0.024 29.808 29.762 0.117 0.000 1.385 65 H HN 0.503 nan 8.280 nan 0.000 0.504 66 R N 0.547 120.972 120.500 -0.124 0.000 2.080 66 R HA -0.136 4.204 4.340 0.000 0.000 0.236 66 R C 2.740 178.927 176.300 -0.188 0.000 1.137 66 R CA 1.424 57.373 56.100 -0.251 0.000 0.943 66 R CB -0.653 29.544 30.300 -0.171 0.000 0.846 66 R HN 0.328 nan 8.270 nan 0.000 0.431 67 L N 0.664 121.820 121.223 -0.113 0.000 2.151 67 L HA -0.229 4.111 4.340 0.000 0.000 0.215 67 L C 2.593 179.389 176.870 -0.124 0.000 1.084 67 L CA 1.571 56.355 54.840 -0.094 0.000 0.764 67 L CB -1.083 40.941 42.059 -0.059 0.000 0.891 67 L HN 0.459 nan 8.230 nan 0.000 0.435 68 G N 0.118 108.827 108.800 -0.151 0.000 2.433 68 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 68 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 68 G C 1.452 176.187 174.900 -0.276 0.000 1.186 68 G CA 0.560 45.522 45.100 -0.229 0.000 0.779 68 G HN 0.178 nan 8.290 nan 0.000 0.543 69 L N 1.037 122.092 121.223 -0.280 0.000 2.127 69 L HA 0.069 4.409 4.340 0.000 0.000 0.211 69 L C 1.521 178.293 176.870 -0.164 0.000 1.089 69 L CA 0.458 55.152 54.840 -0.242 0.000 0.757 69 L CB -0.526 41.380 42.059 -0.255 0.000 0.899 69 L HN 0.157 nan 8.230 nan 0.000 0.434 70 I N 3.263 123.749 120.570 -0.139 0.000 2.948 70 I HA -0.055 4.115 4.170 0.000 0.000 0.284 70 I C -1.624 174.451 176.117 -0.069 0.000 1.181 70 I CA -1.090 60.158 61.300 -0.086 0.000 1.372 70 I CB -0.323 37.634 38.000 -0.071 0.000 1.443 70 I HN 0.048 nan 8.210 nan 0.000 0.554 71 P HA 0.075 nan 4.420 nan 0.000 0.265 71 P C -0.833 176.466 177.300 -0.001 0.000 1.193 71 P CA 0.194 63.280 63.100 -0.024 0.000 0.765 71 P CB 0.859 32.554 31.700 -0.009 0.000 0.823 72 L N 1.843 123.073 121.223 0.011 0.000 2.333 72 L HA 0.396 4.736 4.340 0.000 0.000 0.269 72 L C 0.666 177.564 176.870 0.046 0.000 1.010 72 L CA -1.177 53.680 54.840 0.028 0.000 0.818 72 L CB 1.431 43.500 42.059 0.018 0.000 1.306 72 L HN 0.285 nan 8.230 nan 0.000 0.430 73 Q N 1.322 121.162 119.800 0.067 0.000 2.349 73 Q HA 0.224 4.564 4.340 0.000 0.000 0.287 73 Q C -0.393 175.639 176.000 0.053 0.000 1.044 73 Q CA 0.466 56.314 55.803 0.075 0.000 0.918 73 Q CB 0.804 29.621 28.738 0.131 0.000 1.242 73 Q HN 0.602 nan 8.270 nan 0.000 0.405 74 S N 2.803 118.529 115.700 0.044 0.000 2.607 74 S HA 0.172 4.642 4.470 0.000 0.000 0.196 74 S C 0.286 174.898 174.600 0.020 0.000 0.911 74 S CA -0.438 57.779 58.200 0.028 0.000 1.133 74 S CB -0.546 62.674 63.200 0.032 0.000 1.612 74 S HN 0.764 nan 8.310 nan 0.000 0.437 75 M N 1.399 121.014 119.600 0.024 0.000 2.357 75 M HA 0.144 4.624 4.480 0.000 0.000 0.266 75 M C 0.196 176.502 176.300 0.009 0.000 1.095 75 M CA 1.432 56.743 55.300 0.018 0.000 1.156 75 M CB 0.187 32.800 32.600 0.022 0.000 1.365 75 M HN 0.225 nan 8.290 nan 0.000 0.447 76 D N 0.850 121.256 120.400 0.010 0.000 2.336 76 D HA 0.024 4.664 4.640 0.000 0.000 0.228 76 D C 1.653 177.945 176.300 -0.014 0.000 1.120 76 D CA 0.092 54.094 54.000 0.002 0.000 0.839 76 D CB 0.173 40.979 40.800 0.010 0.000 0.932 76 D HN 0.315 nan 8.370 nan 0.000 0.509 77 I N 1.546 122.102 120.570 -0.023 0.000 2.113 77 I HA -0.287 3.883 4.170 0.000 0.000 0.242 77 I C 1.695 177.769 176.117 -0.072 0.000 1.057 77 I CA 1.458 62.723 61.300 -0.057 0.000 1.314 77 I CB -0.609 37.352 38.000 -0.066 0.000 1.022 77 I HN 0.122 nan 8.210 nan 0.000 0.408 78 E N 0.423 120.594 120.200 -0.047 0.000 2.517 78 E HA -0.215 4.135 4.350 0.000 0.000 0.207 78 E C 0.778 177.363 176.600 -0.024 0.000 1.144 78 E CA 0.267 56.646 56.400 -0.035 0.000 0.920 78 E CB -0.311 29.380 29.700 -0.014 0.000 0.867 78 E HN 0.685 nan 8.360 nan 0.000 0.580 79 Q N 0.026 119.809 119.800 -0.029 0.000 2.248 79 Q HA 0.245 4.585 4.340 0.000 0.000 0.324 79 Q C -0.570 175.420 176.000 -0.017 0.000 0.867 79 Q CA -0.277 55.519 55.803 -0.013 0.000 1.101 79 Q CB 0.283 29.019 28.738 -0.003 0.000 1.328 79 Q HN 0.040 nan 8.270 nan 0.000 0.408 80 L N 0.919 122.118 121.223 -0.041 0.000 2.470 80 L HA 0.405 4.745 4.340 0.000 0.000 0.256 80 L C -0.647 176.184 176.870 -0.066 0.000 1.357 80 L CA -0.055 54.759 54.840 -0.044 0.000 0.902 80 L CB 1.141 43.165 42.059 -0.058 0.000 1.121 80 L HN 0.226 nan 8.230 nan 0.000 0.507 81 E N 1.775 121.970 120.200 -0.008 0.000 2.864 81 E HA -0.187 4.163 4.350 0.000 0.000 0.285 81 E C -0.906 175.710 176.600 0.027 0.000 0.965 81 E CA 1.051 57.474 56.400 0.038 0.000 0.985 81 E CB 0.259 30.007 29.700 0.080 0.000 1.000 81 E HN 0.397 nan 8.360 nan 0.000 0.475 82 Y N 1.777 122.050 120.300 -0.045 0.000 2.465 82 Y HA -0.082 4.468 4.550 0.000 0.000 0.331 82 Y C 1.718 177.584 175.900 -0.056 0.000 1.102 82 Y CA 0.321 58.378 58.100 -0.072 0.000 1.358 82 Y CB 0.728 39.129 38.460 -0.099 0.000 1.213 82 Y HN 0.519 nan 8.280 nan 0.000 0.525 83 S N 2.826 118.589 115.700 0.105 0.000 2.406 83 S HA -0.398 4.072 4.470 0.000 0.000 0.242 83 S C 1.914 176.534 174.600 0.034 0.000 1.079 83 S CA 2.268 60.510 58.200 0.069 0.000 1.133 83 S CB -0.464 62.772 63.200 0.060 0.000 1.005 83 S HN 0.843 nan 8.310 nan 0.000 0.443 84 R N 1.436 121.949 120.500 0.022 0.000 2.371 84 R HA -0.071 4.269 4.340 0.000 0.000 0.226 84 R C 0.515 176.759 176.300 -0.094 0.000 1.132 84 R CA 1.730 57.804 56.100 -0.043 0.000 1.027 84 R CB -0.397 29.861 30.300 -0.070 0.000 0.848 84 R HN 0.353 nan 8.270 nan 0.000 0.479 85 D N -0.469 119.892 120.400 -0.065 0.000 2.479 85 D HA 0.030 4.671 4.640 0.000 0.000 0.221 85 D C -0.125 176.068 176.300 -0.178 0.000 1.104 85 D CA -0.060 53.860 54.000 -0.133 0.000 0.849 85 D CB 0.214 40.991 40.800 -0.039 0.000 1.072 85 D HN 0.210 nan 8.370 nan 0.000 0.502 86 C N 2.036 121.304 119.300 -0.054 0.000 2.555 86 C HA 0.171 4.631 4.460 0.000 0.000 0.385 86 C C 1.505 176.501 174.990 0.010 0.000 1.296 86 C CA -0.473 58.572 59.018 0.045 0.000 1.757 86 C CB -1.774 26.017 27.740 0.084 0.000 2.445 86 C HN 0.114 nan 8.230 nan 0.000 0.571 87 F N 4.084 124.046 119.950 0.020 0.000 2.667 87 F HA 0.016 4.543 4.527 0.000 0.000 0.295 87 F C 1.896 177.704 175.800 0.014 0.000 1.185 87 F CA 0.270 58.278 58.000 0.014 0.000 1.479 87 F CB -1.238 37.767 39.000 0.009 0.000 1.116 87 F HN 0.770 nan 8.300 nan 0.000 0.606 88 C N -0.036 119.349 119.300 0.142 0.000 2.388 88 C HA 0.349 4.809 4.460 0.000 0.000 0.362 88 C C 0.672 175.700 174.990 0.063 0.000 1.266 88 C CA -1.493 57.579 59.018 0.090 0.000 2.028 88 C CB 0.337 28.113 27.740 0.059 0.000 2.440 88 C HN 0.554 nan 8.230 nan 0.000 0.547 89 E N 2.947 123.179 120.200 0.053 0.000 2.603 89 E HA -0.025 4.326 4.350 0.000 0.000 0.242 89 E C 0.659 177.298 176.600 0.065 0.000 1.083 89 E CA 1.280 57.708 56.400 0.047 0.000 0.950 89 E CB -0.089 29.633 29.700 0.037 0.000 0.952 89 E HN 0.955 nan 8.360 nan 0.000 0.498 90 D N 2.871 123.321 120.400 0.083 0.000 3.507 90 D HA -0.301 4.339 4.640 0.000 0.000 0.208 90 D C -0.511 175.942 176.300 0.255 0.000 1.223 90 D CA 2.686 56.773 54.000 0.146 0.000 2.248 90 D CB -1.028 39.883 40.800 0.184 0.000 1.247 90 D HN 1.010 nan 8.370 nan 0.000 0.475 91 H N -2.379 116.706 119.070 0.026 0.000 2.915 91 H HA 0.509 5.066 4.556 0.000 0.000 0.263 91 H C -0.835 174.510 175.328 0.028 0.000 1.373 91 H CA -0.703 55.362 56.048 0.027 0.000 1.354 91 H CB 0.445 30.224 29.762 0.027 0.000 1.866 91 H HN 0.654 nan 8.280 nan 0.000 0.479 92 C N 0.465 119.757 119.300 -0.015 0.000 3.321 92 C HA 0.380 4.840 4.460 0.000 0.000 0.329 92 C C 0.850 175.848 174.990 0.013 0.000 1.394 92 C CA -0.192 58.775 59.018 -0.086 0.000 1.291 92 C CB 1.349 29.062 27.740 -0.045 0.000 1.606 92 C HN 1.008 nan 8.230 nan 0.000 0.463 93 D N 0.148 120.546 120.400 -0.004 0.000 2.271 93 D HA -0.196 4.444 4.640 0.000 0.000 0.207 93 D C 1.412 177.726 176.300 0.024 0.000 0.983 93 D CA 1.401 55.411 54.000 0.017 0.000 0.878 93 D CB -0.090 40.712 40.800 0.004 0.000 0.920 93 D HN 0.682 nan 8.370 nan 0.000 0.479 94 K N 0.320 120.736 120.400 0.027 0.000 2.525 94 K HA -0.035 4.285 4.320 0.000 0.000 0.192 94 K C 1.346 177.971 176.600 0.041 0.000 1.029 94 K CA 0.569 56.876 56.287 0.034 0.000 1.029 94 K CB 0.143 32.669 32.500 0.044 0.000 0.814 94 K HN 0.355 nan 8.250 nan 0.000 0.503 95 C N -2.349 116.981 119.300 0.050 0.000 4.150 95 C HA 0.354 4.815 4.460 0.000 0.000 0.330 95 C C -0.169 174.852 174.990 0.051 0.000 1.905 95 C CA -0.244 58.802 59.018 0.046 0.000 1.724 95 C CB -0.424 27.356 27.740 0.067 0.000 3.096 95 C HN 0.157 nan 8.230 nan 0.000 0.601 96 S N -0.170 115.576 115.700 0.076 0.000 2.596 96 S HA 0.803 5.273 4.470 0.000 0.000 0.270 96 S C -1.432 173.212 174.600 0.073 0.000 1.155 96 S CA -0.423 57.830 58.200 0.088 0.000 0.827 96 S CB 1.517 64.822 63.200 0.175 0.000 1.130 96 S HN 0.598 nan 8.310 nan 0.000 0.467 97 V N 1.498 121.440 119.914 0.048 0.000 2.495 97 V HA 0.635 4.756 4.120 0.000 0.000 0.298 97 V C -0.570 175.542 176.094 0.030 0.000 1.031 97 V CA -0.631 61.680 62.300 0.020 0.000 0.871 97 V CB 1.659 33.470 31.823 -0.020 0.000 0.988 97 V HN 0.850 nan 8.190 nan 0.000 0.432 98 V N 5.761 125.695 119.914 0.032 0.000 2.483 98 V HA 0.560 4.680 4.120 0.000 0.000 0.295 98 V C -0.161 175.937 176.094 0.007 0.000 1.035 98 V CA -0.520 61.803 62.300 0.038 0.000 0.896 98 V CB 1.693 33.558 31.823 0.070 0.000 0.986 98 V HN 0.575 nan 8.190 nan 0.000 0.447 99 L N 2.905 124.130 121.223 0.003 0.000 2.301 99 L HA 0.757 5.097 4.340 0.000 0.000 0.264 99 L C -0.104 176.768 176.870 0.004 0.000 1.016 99 L CA -0.410 54.427 54.840 -0.005 0.000 0.821 99 L CB 2.607 44.658 42.059 -0.013 0.000 1.346 99 L HN 0.615 nan 8.230 nan 0.000 0.429 100 T N 1.462 116.019 114.554 0.005 0.000 2.916 100 T HA 0.782 5.132 4.350 0.000 0.000 0.292 100 T C -1.340 173.365 174.700 0.008 0.000 1.064 100 T CA -0.550 61.555 62.100 0.008 0.000 1.011 100 T CB 2.580 71.456 68.868 0.013 0.000 1.152 100 T HN 0.340 nan 8.240 nan 0.000 0.510 101 L N 1.665 122.892 121.223 0.006 0.000 2.641 101 L HA 0.456 4.796 4.340 0.000 0.000 0.261 101 L C -1.829 175.043 176.870 0.004 0.000 0.926 101 L CA -0.163 54.680 54.840 0.006 0.000 0.917 101 L CB 1.961 44.019 42.059 -0.003 0.000 1.361 101 L HN 0.702 nan 8.230 nan 0.000 0.417 102 Q N 3.639 123.448 119.800 0.015 0.000 2.345 102 Q HA 0.939 5.279 4.340 0.000 0.000 0.275 102 Q C -1.483 174.537 176.000 0.033 0.000 1.063 102 Q CA -0.960 54.852 55.803 0.014 0.000 0.819 102 Q CB 2.765 31.518 28.738 0.025 0.000 1.356 102 Q HN 0.816 nan 8.270 nan 0.000 0.418 103 A N 2.297 125.134 122.820 0.028 0.000 2.488 103 A HA 0.771 5.091 4.320 0.000 0.000 0.295 103 A C -2.071 175.572 177.584 0.098 0.000 1.045 103 A CA -0.438 51.638 52.037 0.065 0.000 0.703 103 A CB 1.183 20.203 19.000 0.033 0.000 1.271 103 A HN 0.709 nan 8.150 nan 0.000 0.400 104 F N 1.468 121.419 119.950 0.002 0.000 2.565 104 F HA 0.611 5.138 4.527 0.000 0.000 0.313 104 F C 0.816 176.616 175.800 0.001 0.000 1.091 104 F CA -0.848 57.153 58.000 0.001 0.000 0.915 104 F CB 2.044 41.046 39.000 0.003 0.000 1.208 104 F HN 0.781 nan 8.300 nan 0.000 0.453 105 G N 3.396 112.553 108.800 0.595 0.000 2.621 105 G HA2 0.155 4.115 3.960 0.000 0.000 0.306 105 G HA3 0.155 4.115 3.960 0.000 0.000 0.306 105 G C 0.047 174.978 174.900 0.053 0.000 0.893 105 G CA -0.079 45.164 45.100 0.239 0.000 1.486 105 G HN 0.846 nan 8.290 nan 0.000 0.477 106 E N 1.691 121.867 120.200 -0.040 0.000 2.099 106 E HA 0.006 4.356 4.350 0.000 0.000 0.191 106 E C 1.953 178.510 176.600 -0.072 0.000 0.962 106 E CA 0.380 56.689 56.400 -0.152 0.000 0.826 106 E CB 0.188 29.801 29.700 -0.145 0.000 0.788 106 E HN 0.498 nan 8.360 nan 0.000 0.461 107 S N 0.688 116.372 115.700 -0.026 0.000 2.549 107 S HA 0.015 4.485 4.470 0.000 0.000 0.286 107 S C 0.570 175.167 174.600 -0.005 0.000 1.314 107 S CA -0.251 57.942 58.200 -0.011 0.000 1.062 107 S CB 1.144 64.348 63.200 0.006 0.000 0.865 107 S HN 0.226 nan 8.310 nan 0.000 0.498 108 E N 1.691 121.886 120.200 -0.008 0.000 2.321 108 E HA 0.049 4.399 4.350 0.000 0.000 0.189 108 E C -0.223 176.379 176.600 0.004 0.000 1.125 108 E CA -0.048 56.350 56.400 -0.002 0.000 1.005 108 E CB -0.228 29.468 29.700 -0.006 0.000 1.140 108 E HN 0.797 nan 8.360 nan 0.000 0.457 109 S N -0.743 114.962 115.700 0.008 0.000 2.605 109 S HA 0.105 4.575 4.470 0.000 0.000 0.142 109 S C -0.450 174.158 174.600 0.014 0.000 1.452 109 S CA -0.722 57.484 58.200 0.010 0.000 1.240 109 S CB 0.579 63.784 63.200 0.009 0.000 1.538 109 S HN 0.009 nan 8.310 nan 0.000 0.394 110 T N 1.843 116.406 114.554 0.014 0.000 0.877 110 T HA -0.142 4.208 4.350 0.000 0.000 0.737 110 T C -0.040 174.672 174.700 0.019 0.000 0.986 110 T CA 1.130 63.237 62.100 0.012 0.000 3.897 110 T CB -1.060 67.811 68.868 0.004 0.000 2.204 110 T HN 0.792 nan 8.240 nan 0.000 0.386 111 T N 6.066 120.633 114.554 0.022 0.000 2.795 111 T HA 0.397 4.747 4.350 0.000 0.000 0.282 111 T C 0.611 175.316 174.700 0.008 0.000 0.980 111 T CA -0.798 61.324 62.100 0.037 0.000 1.012 111 T CB 0.864 69.765 68.868 0.055 0.000 0.936 111 T HN 0.564 nan 8.240 nan 0.000 0.457 112 N N 1.261 119.976 118.700 0.025 0.000 2.487 112 N HA 0.495 5.235 4.740 0.000 0.000 0.292 112 N C -1.006 174.450 175.510 -0.091 0.000 1.108 112 N CA -0.716 52.266 53.050 -0.115 0.000 0.956 112 N CB 1.541 39.887 38.487 -0.235 0.000 1.176 112 N HN 0.242 nan 8.380 nan 0.000 0.484 113 V N 3.080 122.853 119.914 -0.234 0.000 2.313 113 V HA 0.302 4.422 4.120 0.000 0.000 0.278 113 V C -0.984 174.983 176.094 -0.212 0.000 1.017 113 V CA -0.608 61.625 62.300 -0.111 0.000 0.823 113 V CB -0.403 31.366 31.823 -0.091 0.000 1.010 113 V HN 0.550 nan 8.190 nan 0.000 0.443 114 Y N 1.807 122.095 120.300 -0.021 0.000 2.496 114 Y HA 0.302 4.852 4.550 0.000 0.000 0.331 114 Y C 1.789 177.677 175.900 -0.020 0.000 1.140 114 Y CA -0.300 57.786 58.100 -0.023 0.000 1.166 114 Y CB 1.803 40.254 38.460 -0.015 0.000 1.249 114 Y HN 0.642 nan 8.280 nan 0.000 0.479 115 S N 0.528 116.315 115.700 0.145 0.000 2.440 115 S HA -0.278 4.192 4.470 0.000 0.000 0.240 115 S C 1.612 176.259 174.600 0.079 0.000 1.014 115 S CA 1.636 59.880 58.200 0.073 0.000 0.980 115 S CB -0.510 62.720 63.200 0.049 0.000 0.775 115 S HN 0.829 nan 8.310 nan 0.000 0.499 116 K N 1.467 121.929 120.400 0.103 0.000 2.097 116 K HA -0.098 4.222 4.320 0.000 0.000 0.205 116 K C 0.974 177.612 176.600 0.063 0.000 1.050 116 K CA 1.549 57.873 56.287 0.062 0.000 0.938 116 K CB -0.564 31.947 32.500 0.019 0.000 0.718 116 K HN 0.241 nan 8.250 nan 0.000 0.442 117 D N 1.444 121.894 120.400 0.083 0.000 2.407 117 D HA -0.031 4.609 4.640 0.000 0.000 0.234 117 D C 0.329 176.657 176.300 0.047 0.000 1.029 117 D CA 0.627 54.668 54.000 0.067 0.000 0.937 117 D CB -0.097 40.753 40.800 0.082 0.000 0.882 117 D HN 0.304 nan 8.370 nan 0.000 0.531 118 L N 0.780 122.029 121.223 0.044 0.000 2.371 118 L HA 0.250 4.590 4.340 0.000 0.000 0.272 118 L C 0.086 176.976 176.870 0.032 0.000 1.124 118 L CA -0.508 54.350 54.840 0.029 0.000 0.816 118 L CB 1.630 43.702 42.059 0.021 0.000 1.129 118 L HN -0.298 nan 8.230 nan 0.000 0.448 119 V N 3.849 123.776 119.914 0.021 0.000 2.540 119 V HA 0.411 4.531 4.120 0.000 0.000 0.302 119 V C 0.107 176.202 176.094 0.001 0.000 1.035 119 V CA -0.563 61.750 62.300 0.021 0.000 0.873 119 V CB 2.078 33.916 31.823 0.023 0.000 0.992 119 V HN 0.497 nan 8.190 nan 0.000 0.428 120 I N 3.926 124.488 120.570 -0.012 0.000 2.441 120 I HA 0.217 4.387 4.170 0.000 0.000 0.287 120 I C 0.656 176.767 176.117 -0.011 0.000 1.049 120 I CA 0.047 61.321 61.300 -0.042 0.000 1.381 120 I CB 1.599 39.534 38.000 -0.108 0.000 1.409 120 I HN 0.433 nan 8.210 nan 0.000 0.523 121 V N 3.582 123.493 119.914 -0.005 0.000 3.604 121 V HA 0.018 4.138 4.120 0.000 0.000 0.277 121 V C 0.838 176.937 176.094 0.008 0.000 1.399 121 V CA 0.070 62.374 62.300 0.007 0.000 1.034 121 V CB 0.250 32.081 31.823 0.014 0.000 0.824 121 V HN 0.837 nan 8.190 nan 0.000 0.439 122 S N 0.578 116.281 115.700 0.005 0.000 2.669 122 S HA 0.382 4.852 4.470 0.000 0.000 0.270 122 S C -0.183 174.417 174.600 0.001 0.000 1.225 122 S CA -0.427 57.778 58.200 0.008 0.000 0.991 122 S CB 1.117 64.330 63.200 0.021 0.000 0.987 122 S HN 0.361 nan 8.310 nan 0.000 0.552 123 N N -0.077 118.625 118.700 0.002 0.000 2.442 123 N HA 0.188 4.928 4.740 0.000 0.000 0.265 123 N C 0.365 175.877 175.510 0.002 0.000 1.138 123 N CA -0.269 52.783 53.050 0.004 0.000 0.956 123 N CB 0.071 38.560 38.487 0.003 0.000 1.067 123 N HN 0.665 nan 8.380 nan 0.000 0.474 124 L N 3.047 124.273 121.223 0.004 0.000 2.492 124 L HA 0.094 4.434 4.340 0.000 0.000 0.223 124 L C 0.676 177.553 176.870 0.012 0.000 1.132 124 L CA 0.029 54.871 54.840 0.004 0.000 0.850 124 L CB -0.201 41.866 42.059 0.013 0.000 0.966 124 L HN 0.703 nan 8.230 nan 0.000 0.454 125 M N 0.217 119.825 119.600 0.013 0.000 2.682 125 M HA -0.178 4.302 4.480 0.000 0.000 0.196 125 M C 0.872 177.182 176.300 0.016 0.000 0.542 125 M CA 1.045 56.352 55.300 0.012 0.000 0.593 125 M CB -2.633 29.973 32.600 0.010 0.000 2.183 125 M HN 0.481 nan 8.290 nan 0.000 0.663 126 G N 2.196 111.010 108.800 0.023 0.000 2.342 126 G HA2 -0.175 3.785 3.960 0.000 0.000 0.267 126 G HA3 -0.175 3.785 3.960 0.000 0.000 0.267 126 G C 0.042 174.958 174.900 0.027 0.000 0.922 126 G CA 0.672 45.788 45.100 0.027 0.000 1.342 126 G HN 1.090 nan 8.290 nan 0.000 0.430 127 R N -0.227 120.295 120.500 0.036 0.000 2.764 127 R HA 0.314 4.654 4.340 0.000 0.000 0.250 127 R C -0.784 175.549 176.300 0.055 0.000 1.122 127 R CA -1.256 54.864 56.100 0.034 0.000 1.022 127 R CB 0.432 30.745 30.300 0.021 0.000 1.266 127 R HN 0.078 nan 8.270 nan 0.000 0.454 128 N N 2.634 121.369 118.700 0.058 0.000 2.417 128 N HA 0.214 4.955 4.740 0.000 0.000 0.272 128 N C -0.666 174.891 175.510 0.079 0.000 1.304 128 N CA 0.675 53.777 53.050 0.086 0.000 0.906 128 N CB 0.113 38.634 38.487 0.056 0.000 1.135 128 N HN 0.606 nan 8.380 nan 0.000 0.483 129 I N -0.445 120.190 120.570 0.109 0.000 2.951 129 I HA 0.195 4.365 4.170 0.000 0.000 0.304 129 I C 0.602 176.698 176.117 -0.035 0.000 1.550 129 I CA -0.612 60.712 61.300 0.040 0.000 0.947 129 I CB 1.274 39.277 38.000 0.005 0.000 1.351 129 I HN 0.507 nan 8.210 nan 0.000 0.548 130 G N 2.349 111.119 108.800 -0.050 0.000 2.380 130 G HA2 -0.246 3.714 3.960 0.000 0.000 0.298 130 G HA3 -0.246 3.714 3.960 0.000 0.000 0.298 130 G C -0.009 174.775 174.900 -0.193 0.000 0.989 130 G CA 0.500 45.534 45.100 -0.111 0.000 0.836 130 G HN 0.626 nan 8.290 nan 0.000 0.511 131 H N 0.159 119.236 119.070 0.012 0.000 2.519 131 H HA 0.295 4.851 4.556 0.000 0.000 0.316 131 H C -2.254 173.079 175.328 0.008 0.000 1.065 131 H CA -2.105 53.949 56.048 0.009 0.000 1.264 131 H CB 1.502 31.268 29.762 0.008 0.000 1.413 131 H HN 0.029 nan 8.280 nan 0.000 0.465 132 P HA -0.063 nan 4.420 nan 0.000 0.256 132 P C 0.227 177.571 177.300 0.074 0.000 1.173 132 P CA 0.554 63.698 63.100 0.073 0.000 0.768 132 P CB 0.119 31.858 31.700 0.065 0.000 0.758 133 I N 5.107 125.708 120.570 0.052 0.000 2.496 133 I HA 0.167 4.338 4.170 0.000 0.000 0.285 133 I C 0.758 176.891 176.117 0.027 0.000 1.080 133 I CA 0.155 61.479 61.300 0.040 0.000 1.404 133 I CB 0.221 38.240 38.000 0.033 0.000 1.403 133 I HN 0.178 nan 8.210 nan 0.000 0.539 134 I N 6.256 126.837 120.570 0.018 0.000 2.509 134 I HA 0.267 4.437 4.170 0.000 0.000 0.293 134 I C 0.142 176.262 176.117 0.005 0.000 1.020 134 I CA -0.274 61.033 61.300 0.011 0.000 1.088 134 I CB 1.976 39.977 38.000 0.002 0.000 1.267 134 I HN 0.660 nan 8.210 nan 0.000 0.430 135 Q N 1.805 121.609 119.800 0.006 0.000 2.040 135 Q HA 0.086 4.426 4.340 0.000 0.000 0.212 135 Q C -0.194 175.808 176.000 0.003 0.000 0.766 135 Q CA -0.335 55.471 55.803 0.004 0.000 0.967 135 Q CB 1.164 29.908 28.738 0.010 0.000 1.202 135 Q HN 0.630 nan 8.270 nan 0.000 0.446 136 D N 1.827 122.228 120.400 0.002 0.000 2.443 136 D HA -0.087 4.553 4.640 0.000 0.000 0.234 136 D C 0.740 177.033 176.300 -0.012 0.000 1.172 136 D CA 0.685 54.685 54.000 -0.000 0.000 0.878 136 D CB 1.143 41.941 40.800 -0.003 0.000 1.204 136 D HN 0.016 nan 8.370 nan 0.000 0.453 137 K N 2.371 122.765 120.400 -0.010 0.000 1.965 137 K HA -0.232 4.088 4.320 0.000 0.000 0.218 137 K C 1.682 178.264 176.600 -0.029 0.000 1.048 137 K CA 1.558 57.836 56.287 -0.014 0.000 0.960 137 K CB -0.079 32.415 32.500 -0.009 0.000 0.732 137 K HN 0.367 nan 8.250 nan 0.000 0.444 138 E N -0.839 119.336 120.200 -0.041 0.000 2.035 138 E HA -0.140 4.210 4.350 0.000 0.000 0.204 138 E C 0.939 177.495 176.600 -0.073 0.000 1.025 138 E CA 1.899 58.261 56.400 -0.063 0.000 0.835 138 E CB -0.190 29.454 29.700 -0.094 0.000 0.764 138 E HN 0.700 nan 8.360 nan 0.000 0.457 139 G N -0.686 108.059 108.800 -0.091 0.000 2.370 139 G HA2 -0.081 3.879 3.960 0.000 0.000 0.225 139 G HA3 -0.081 3.879 3.960 0.000 0.000 0.225 139 G C -0.102 174.725 174.900 -0.121 0.000 1.109 139 G CA 0.065 45.115 45.100 -0.084 0.000 0.871 139 G HN 0.207 nan 8.290 nan 0.000 0.498 140 N N 0.279 118.882 118.700 -0.161 0.000 2.166 140 N HA 0.200 4.940 4.740 0.000 0.000 0.222 140 N C 1.170 176.677 175.510 -0.005 0.000 1.282 140 N CA 0.368 53.285 53.050 -0.221 0.000 0.890 140 N CB 0.620 38.636 38.487 -0.785 0.000 1.114 140 N HN 1.257 nan 8.380 nan 0.000 0.494 141 G N 2.153 110.971 108.800 0.030 0.000 2.998 141 G HA2 -0.103 3.857 3.960 0.000 0.000 0.315 141 G HA3 -0.103 3.857 3.960 0.000 0.000 0.315 141 G C 0.273 175.256 174.900 0.139 0.000 0.204 141 G CA 0.545 45.697 45.100 0.088 0.000 1.237 141 G HN 0.620 nan 8.290 nan 0.000 0.389 142 V N 2.092 122.069 119.914 0.106 0.000 3.865 142 V HA -0.201 3.919 4.120 0.000 0.000 0.463 142 V C 0.486 176.597 176.094 0.029 0.000 0.682 142 V CA 0.690 63.019 62.300 0.049 0.000 1.913 142 V CB -1.064 30.768 31.823 0.015 0.000 2.326 142 V HN 1.872 nan 8.190 nan 0.000 0.496 143 L N 6.183 127.374 121.223 -0.054 0.000 2.407 143 L HA 0.360 4.700 4.340 0.000 0.000 0.282 143 L C 1.056 177.794 176.870 -0.221 0.000 1.110 143 L CA 0.469 55.155 54.840 -0.258 0.000 0.863 143 L CB 0.241 42.128 42.059 -0.287 0.000 1.207 143 L HN 0.527 nan 8.230 nan 0.000 0.454 144 I N 3.676 124.118 120.570 -0.214 0.000 2.090 144 I HA -0.159 4.011 4.170 0.000 0.000 0.236 144 I C 1.009 176.991 176.117 -0.225 0.000 1.064 144 I CA 1.709 62.899 61.300 -0.183 0.000 1.324 144 I CB 0.003 37.923 38.000 -0.134 0.000 1.044 144 I HN 0.856 nan 8.210 nan 0.000 0.399 145 C N -1.295 117.867 119.300 -0.231 0.000 3.275 145 C HA 0.457 4.918 4.460 0.000 0.000 0.340 145 C C -1.533 173.342 174.990 -0.191 0.000 1.366 145 C CA -1.332 57.554 59.018 -0.221 0.000 1.227 145 C CB 1.267 28.876 27.740 -0.219 0.000 1.512 145 C HN 0.211 nan 8.230 nan 0.000 0.461 146 K N 1.334 121.643 120.400 -0.152 0.000 2.267 146 K HA 0.896 5.216 4.320 0.000 0.000 0.246 146 K C -1.038 175.521 176.600 -0.068 0.000 0.954 146 K CA -0.514 55.708 56.287 -0.109 0.000 0.824 146 K CB 1.895 34.338 32.500 -0.095 0.000 1.167 146 K HN 0.810 nan 8.250 nan 0.000 0.431 147 L N -1.565 119.636 121.223 -0.037 0.000 2.434 147 L HA 0.601 4.942 4.340 0.000 0.000 0.260 147 L C 0.222 177.099 176.870 0.012 0.000 0.983 147 L CA -1.279 53.554 54.840 -0.012 0.000 0.820 147 L CB 1.937 43.995 42.059 -0.003 0.000 1.361 147 L HN 0.543 nan 8.230 nan 0.000 0.410 148 R N 0.927 121.438 120.500 0.018 0.000 0.731 148 R HA 0.245 4.585 4.340 0.000 0.000 0.058 148 R C 1.296 177.626 176.300 0.051 0.000 0.705 148 R CA -0.024 56.092 56.100 0.028 0.000 2.145 148 R CB 0.094 30.406 30.300 0.020 0.000 0.622 148 R HN 0.752 nan 8.270 nan 0.000 0.779 149 K N -0.706 119.724 120.400 0.050 0.000 1.980 149 K HA -0.140 4.180 4.320 0.000 0.000 0.229 149 K C 1.075 177.750 176.600 0.125 0.000 1.026 149 K CA 1.794 58.120 56.287 0.064 0.000 1.055 149 K CB -0.726 31.806 32.500 0.054 0.000 0.741 149 K HN 0.592 nan 8.250 nan 0.000 0.448 150 G N 1.613 110.508 108.800 0.159 0.000 4.873 150 G HA2 0.142 4.102 3.960 0.000 0.000 0.314 150 G HA3 0.142 4.102 3.960 0.000 0.000 0.314 150 G C -0.792 174.204 174.900 0.160 0.000 1.426 150 G CA -0.305 44.988 45.100 0.322 0.000 1.136 150 G HN 0.235 nan 8.290 nan 0.000 0.589 151 Q N 0.671 120.534 119.800 0.105 0.000 2.274 151 Q HA 0.318 4.658 4.340 0.000 0.000 0.256 151 Q C -0.530 175.418 176.000 -0.088 0.000 0.927 151 Q CA -0.178 55.622 55.803 -0.006 0.000 0.939 151 Q CB 2.362 31.104 28.738 0.005 0.000 1.201 151 Q HN 0.562 nan 8.270 nan 0.000 0.426 152 E N 2.329 122.399 120.200 -0.216 0.000 2.243 152 E HA 0.601 4.951 4.350 0.000 0.000 0.260 152 E C -1.622 174.878 176.600 -0.166 0.000 0.985 152 E CA -0.928 55.280 56.400 -0.320 0.000 0.858 152 E CB 1.208 30.602 29.700 -0.510 0.000 1.210 152 E HN 0.344 nan 8.360 nan 0.000 0.411 153 L N 2.327 123.468 121.223 -0.138 0.000 2.676 153 L HA 0.373 4.713 4.340 0.000 0.000 0.262 153 L C -1.841 174.989 176.870 -0.067 0.000 0.965 153 L CA -0.113 54.676 54.840 -0.084 0.000 0.920 153 L CB 1.276 43.298 42.059 -0.062 0.000 1.260 153 L HN 0.395 nan 8.230 nan 0.000 0.422 154 K N 5.806 126.169 120.400 -0.061 0.000 2.394 154 K HA 0.664 4.984 4.320 0.000 0.000 0.260 154 K C -0.937 175.647 176.600 -0.027 0.000 0.967 154 K CA -0.552 55.710 56.287 -0.041 0.000 0.855 154 K CB 1.733 34.207 32.500 -0.045 0.000 1.101 154 K HN 0.539 nan 8.250 nan 0.000 0.433 155 L N 0.542 121.754 121.223 -0.018 0.000 2.670 155 L HA 0.633 4.973 4.340 0.000 0.000 0.251 155 L C -0.211 176.656 176.870 -0.004 0.000 1.548 155 L CA -0.882 53.951 54.840 -0.012 0.000 1.643 155 L CB 1.847 43.898 42.059 -0.014 0.000 2.174 155 L HN 0.512 nan 8.230 nan 0.000 0.585 156 T N -0.048 114.505 114.554 -0.002 0.000 3.949 156 T HA 0.124 4.475 4.350 0.000 0.000 0.403 156 T C -1.065 173.636 174.700 0.002 0.000 0.951 156 T CA -0.670 61.433 62.100 0.005 0.000 1.017 156 T CB 0.071 68.947 68.868 0.014 0.000 1.277 156 T HN 0.522 nan 8.240 nan 0.000 0.434 157 C N 2.494 121.793 119.300 -0.002 0.000 2.354 157 C HA 0.987 5.447 4.460 0.000 0.000 0.381 157 C C 0.064 175.047 174.990 -0.011 0.000 1.240 157 C CA -0.655 58.357 59.018 -0.010 0.000 2.089 157 C CB 1.262 28.993 27.740 -0.015 0.000 2.234 157 C HN 0.752 nan 8.230 nan 0.000 0.544 158 V N 0.969 120.867 119.914 -0.027 0.000 2.655 158 V HA 0.663 4.783 4.120 0.000 0.000 0.301 158 V C -0.078 176.007 176.094 -0.016 0.000 1.082 158 V CA -0.299 61.974 62.300 -0.044 0.000 0.899 158 V CB 1.251 32.977 31.823 -0.163 0.000 1.014 158 V HN 1.131 nan 8.190 nan 0.000 0.429 159 A N 4.975 127.802 122.820 0.011 0.000 2.312 159 A HA 0.943 5.263 4.320 0.000 0.000 0.328 159 A C -0.278 177.348 177.584 0.071 0.000 1.158 159 A CA -0.547 51.522 52.037 0.053 0.000 0.821 159 A CB 1.166 20.190 19.000 0.040 0.000 1.170 159 A HN 0.825 nan 8.150 nan 0.000 0.490 160 K N 0.808 121.296 120.400 0.146 0.000 2.439 160 K HA 0.383 4.703 4.320 0.000 0.000 0.260 160 K C 0.062 176.687 176.600 0.041 0.000 1.032 160 K CA -0.923 55.416 56.287 0.087 0.000 0.882 160 K CB 2.178 34.741 32.500 0.104 0.000 1.420 160 K HN 0.682 nan 8.250 nan 0.000 0.455 161 K N 0.195 120.484 120.400 -0.185 0.000 2.592 161 K HA 0.207 4.527 4.320 0.000 0.000 0.241 161 K C 0.067 176.181 176.600 -0.810 0.000 1.108 161 K CA 1.334 57.358 56.287 -0.438 0.000 1.213 161 K CB -0.324 31.683 32.500 -0.821 0.000 1.607 161 K HN 0.809 nan 8.250 nan 0.000 0.509 162 G N 0.011 108.270 108.800 -0.900 0.000 2.675 162 G HA2 -0.039 3.922 3.960 0.000 0.000 0.686 162 G HA3 -0.039 3.922 3.960 0.000 0.000 0.686 162 G C -0.732 173.601 174.900 -0.944 0.000 1.215 162 G CA -0.314 43.954 45.100 -1.387 0.000 0.777 162 G HN 0.613 nan 8.290 nan 0.000 0.638 163 I N -1.211 119.124 120.570 -0.391 0.000 2.892 163 I HA 0.761 4.931 4.170 0.000 0.000 0.306 163 I C 1.348 177.646 176.117 0.301 0.000 1.078 163 I CA -0.869 60.465 61.300 0.058 0.000 1.032 163 I CB 1.533 39.560 38.000 0.045 0.000 1.229 163 I HN 1.305 nan 8.210 nan 0.000 0.435 164 A N 2.718 125.713 122.820 0.292 0.000 2.148 164 A HA -0.190 4.130 4.320 0.000 0.000 0.222 164 A C 2.087 179.806 177.584 0.224 0.000 1.161 164 A CA 1.752 53.952 52.037 0.272 0.000 0.662 164 A CB -0.697 18.407 19.000 0.174 0.000 0.799 164 A HN 0.854 nan 8.150 nan 0.000 0.466 165 K N -0.856 119.645 120.400 0.170 0.000 2.025 165 K HA -0.102 4.218 4.320 0.000 0.000 0.207 165 K C 1.946 178.642 176.600 0.161 0.000 1.049 165 K CA 1.309 57.668 56.287 0.120 0.000 0.933 165 K CB -0.151 32.389 32.500 0.066 0.000 0.714 165 K HN 0.564 nan 8.250 nan 0.000 0.438 166 E N -0.381 119.954 120.200 0.225 0.000 2.268 166 E HA -0.103 4.247 4.350 0.000 0.000 0.195 166 E C -0.191 176.685 176.600 0.460 0.000 0.995 166 E CA 0.816 57.398 56.400 0.304 0.000 0.836 166 E CB 0.167 30.048 29.700 0.301 0.000 0.763 166 E HN 0.296 nan 8.360 nan 0.000 0.491 167 H N -4.063 115.225 119.070 0.363 0.000 2.906 167 H HA 0.155 4.711 4.556 0.000 0.000 0.265 167 H C -0.179 175.250 175.328 0.169 0.000 1.278 167 H CA 0.093 56.259 56.048 0.196 0.000 1.549 167 H CB 0.401 30.188 29.762 0.043 0.000 1.908 167 H HN -0.079 nan 8.280 nan 0.000 0.494 168 A N 3.378 126.537 122.820 0.566 0.000 2.015 168 A HA -0.150 4.170 4.320 0.000 0.000 0.219 168 A C 1.987 179.562 177.584 -0.016 0.000 1.163 168 A CA 1.435 53.619 52.037 0.245 0.000 0.646 168 A CB -0.589 18.541 19.000 0.217 0.000 0.806 168 A HN 0.713 nan 8.150 nan 0.000 0.448 169 K N -1.594 118.538 120.400 -0.446 0.000 2.366 169 K HA -0.203 4.117 4.320 0.000 0.000 0.202 169 K C 1.469 177.805 176.600 -0.440 0.000 1.045 169 K CA 1.515 57.439 56.287 -0.605 0.000 0.934 169 K CB -0.256 31.614 32.500 -1.051 0.000 0.746 169 K HN 0.658 nan 8.250 nan 0.000 0.470 170 W N 1.936 123.196 121.300 -0.067 0.000 2.630 170 W HA 0.258 4.919 4.660 0.000 0.000 0.271 170 W C 0.974 177.493 176.519 0.001 0.000 1.244 170 W CA 0.378 57.710 57.345 -0.021 0.000 1.353 170 W CB -0.762 28.705 29.460 0.011 0.000 1.080 170 W HN 0.152 nan 8.180 nan 0.000 0.594 171 G N 2.369 111.302 108.800 0.221 0.000 2.391 171 G HA2 0.069 4.029 3.960 0.000 0.000 0.234 171 G HA3 0.069 4.029 3.960 0.000 0.000 0.234 171 G C -1.446 173.513 174.900 0.099 0.000 1.284 171 G CA -0.370 44.817 45.100 0.145 0.000 0.873 171 G HN -0.038 nan 8.290 nan 0.000 0.549 172 P HA 0.168 nan 4.420 nan 0.000 0.281 172 P C 1.567 178.899 177.300 0.054 0.000 1.291 172 P CA 0.572 63.711 63.100 0.064 0.000 0.906 172 P CB 0.806 32.545 31.700 0.064 0.000 1.388 173 A N 2.053 124.908 122.820 0.057 0.000 1.849 173 A HA 0.015 4.335 4.320 0.000 0.000 0.217 173 A C 2.121 179.732 177.584 0.045 0.000 1.202 173 A CA 3.506 55.574 52.037 0.053 0.000 0.629 173 A CB -1.528 17.502 19.000 0.051 0.000 0.834 173 A HN 0.305 nan 8.150 nan 0.000 0.447 174 A N -3.253 119.591 122.820 0.040 0.000 3.810 174 A HA 0.246 4.566 4.320 0.000 0.000 0.245 174 A C 1.130 178.733 177.584 0.032 0.000 0.706 174 A CA 2.262 54.319 52.037 0.033 0.000 1.286 174 A CB -1.816 17.203 19.000 0.031 0.000 1.169 174 A HN 2.743 nan 8.150 nan 0.000 0.691 175 A N -1.931 120.910 122.820 0.035 0.000 2.611 175 A HA 0.581 4.901 4.320 0.000 0.000 0.302 175 A C -0.898 176.709 177.584 0.037 0.000 0.947 175 A CA 0.167 52.223 52.037 0.032 0.000 0.697 175 A CB -0.055 18.963 19.000 0.029 0.000 1.247 175 A HN 1.532 nan 8.150 nan 0.000 0.403 176 I N 0.931 121.524 120.570 0.038 0.000 2.865 176 I HA 0.410 4.580 4.170 0.000 0.000 0.302 176 I C -0.145 176.010 176.117 0.064 0.000 1.140 176 I CA -0.570 60.760 61.300 0.050 0.000 1.021 176 I CB 2.480 40.514 38.000 0.058 0.000 1.233 176 I HN 0.822 nan 8.210 nan 0.000 0.427 177 E N 3.385 123.623 120.200 0.065 0.000 2.250 177 E HA 0.572 4.922 4.350 0.000 0.000 0.269 177 E C -1.613 175.106 176.600 0.198 0.000 1.018 177 E CA -0.558 55.894 56.400 0.087 0.000 0.873 177 E CB 2.634 32.348 29.700 0.024 0.000 1.134 177 E HN 0.320 nan 8.360 nan 0.000 0.403 178 F N 1.370 121.328 119.950 0.014 0.000 2.749 178 F HA 0.225 4.752 4.527 0.000 0.000 0.339 178 F C -1.033 174.840 175.800 0.121 0.000 1.211 178 F CA -0.220 57.823 58.000 0.071 0.000 1.099 178 F CB 1.348 40.392 39.000 0.074 0.000 1.359 178 F HN 0.468 nan 8.300 nan 0.000 0.549 179 E N 4.318 124.491 120.200 -0.045 0.000 2.445 179 E HA 0.628 4.978 4.350 0.000 0.000 0.279 179 E C -2.035 174.648 176.600 0.139 0.000 1.018 179 E CA -0.760 55.654 56.400 0.023 0.000 0.816 179 E CB 3.072 32.766 29.700 -0.010 0.000 1.356 179 E HN 0.553 nan 8.360 nan 0.000 0.462 180 Y N -0.376 119.932 120.300 0.014 0.000 2.598 180 Y HA 0.338 4.888 4.550 0.000 0.000 0.333 180 Y C -0.940 174.930 175.900 -0.052 0.000 1.196 180 Y CA -0.678 57.402 58.100 -0.033 0.000 1.145 180 Y CB 0.480 38.764 38.460 -0.292 0.000 1.349 180 Y HN 0.614 nan 8.280 nan 0.000 0.469 181 D N 2.319 122.805 120.400 0.143 0.000 2.716 181 D HA -0.136 4.504 4.640 0.000 0.000 0.239 181 D C -1.446 174.815 176.300 -0.065 0.000 1.125 181 D CA 1.126 55.157 54.000 0.051 0.000 0.681 181 D CB -0.029 40.797 40.800 0.043 0.000 1.070 181 D HN 0.559 nan 8.370 nan 0.000 0.432 182 P HA -0.208 nan 4.420 nan 0.000 0.219 182 P C 0.391 177.452 177.300 -0.398 0.000 1.153 182 P CA 1.513 64.395 63.100 -0.363 0.000 0.865 182 P CB -0.150 31.223 31.700 -0.545 0.000 0.788 183 W N 1.081 122.369 121.300 -0.020 0.000 2.317 183 W HA 0.300 4.960 4.660 0.000 0.000 0.327 183 W C 0.589 177.130 176.519 0.037 0.000 1.036 183 W CA -0.954 56.398 57.345 0.012 0.000 1.419 183 W CB -0.462 29.000 29.460 0.004 0.000 1.253 183 W HN -0.146 nan 8.180 nan 0.000 0.392 184 N N 3.475 122.317 118.700 0.238 0.000 2.316 184 N HA -0.122 4.618 4.740 0.000 0.000 0.296 184 N C 0.888 176.520 175.510 0.203 0.000 1.291 184 N CA 0.774 53.933 53.050 0.181 0.000 1.096 184 N CB 0.324 38.939 38.487 0.213 0.000 1.494 184 N HN 0.402 nan 8.380 nan 0.000 0.486 185 K N 1.431 121.920 120.400 0.149 0.000 2.211 185 K HA 0.049 4.369 4.320 0.000 0.000 0.201 185 K C 0.920 177.584 176.600 0.107 0.000 1.052 185 K CA 0.593 56.949 56.287 0.114 0.000 0.973 185 K CB 0.276 32.799 32.500 0.037 0.000 0.766 185 K HN 0.297 nan 8.250 nan 0.000 0.466 186 L N 1.185 122.447 121.223 0.064 0.000 2.599 186 L HA 0.048 4.388 4.340 0.000 0.000 0.230 186 L C 0.203 177.297 176.870 0.374 0.000 1.141 186 L CA 0.819 55.719 54.840 0.100 0.000 0.877 186 L CB -0.273 41.594 42.059 -0.319 0.000 1.009 186 L HN 0.048 nan 8.230 nan 0.000 0.447 187 K N -0.029 120.559 120.400 0.313 0.000 3.077 187 K HA -0.279 4.041 4.320 0.000 0.000 0.264 187 K C 0.419 177.175 176.600 0.260 0.000 1.008 187 K CA 0.564 57.008 56.287 0.261 0.000 0.740 187 K CB -2.055 30.591 32.500 0.244 0.000 1.273 187 K HN 0.578 nan 8.250 nan 0.000 0.477 188 H N -0.604 118.502 119.070 0.061 0.000 2.547 188 H HA 0.036 4.592 4.556 0.000 0.000 0.274 188 H C 0.335 175.615 175.328 -0.080 0.000 1.024 188 H CA 0.339 56.406 56.048 0.031 0.000 1.155 188 H CB 0.571 30.385 29.762 0.087 0.000 1.344 188 H HN 0.205 nan 8.280 nan 0.000 0.598 189 T N -0.693 113.837 114.554 -0.040 0.000 2.769 189 T HA 0.067 4.417 4.350 0.000 0.000 0.306 189 T C -1.074 173.492 174.700 -0.223 0.000 1.400 189 T CA -0.861 61.102 62.100 -0.229 0.000 1.007 189 T CB 2.713 71.265 68.868 -0.527 0.000 1.392 189 T HN 0.054 nan 8.240 nan 0.000 0.500 190 D N 1.108 121.368 120.400 -0.234 0.000 2.443 190 D HA 0.250 4.890 4.640 0.000 0.000 0.281 190 D C -0.821 175.445 176.300 -0.057 0.000 1.210 190 D CA -0.314 53.620 54.000 -0.109 0.000 0.875 190 D CB 0.220 40.990 40.800 -0.051 0.000 1.125 190 D HN 0.459 nan 8.370 nan 0.000 0.503 191 Y N 0.462 120.774 120.300 0.021 0.000 2.944 191 Y HA -0.155 4.395 4.550 0.000 0.000 0.340 191 Y C 0.758 176.827 175.900 0.283 0.000 1.275 191 Y CA 0.062 58.252 58.100 0.151 0.000 1.590 191 Y CB 0.376 38.931 38.460 0.159 0.000 1.218 191 Y HN 0.364 nan 8.280 nan 0.000 0.576 192 W N 7.560 129.184 121.300 0.539 0.000 2.287 192 W HA 0.369 5.029 4.660 0.000 0.000 0.313 192 W C -1.104 175.609 176.519 0.324 0.000 1.267 192 W CA -0.600 56.909 57.345 0.273 0.000 1.201 192 W CB 0.254 29.887 29.460 0.289 0.000 1.196 192 W HN 0.443 nan 8.180 nan 0.000 0.536 193 Y N 2.047 122.231 120.300 -0.193 0.000 2.715 193 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 193 Y C 0.085 175.652 175.900 -0.555 0.000 1.197 193 Y CA -2.095 55.864 58.100 -0.235 0.000 1.079 193 Y CB 0.884 39.338 38.460 -0.011 0.000 1.298 193 Y HN 0.507 nan 8.280 nan 0.000 0.477 194 E N -0.995 119.185 120.200 -0.034 0.000 2.414 194 E HA 0.146 4.496 4.350 0.000 0.000 0.208 194 E C 0.231 176.726 176.600 -0.176 0.000 0.820 194 E CA 0.644 56.963 56.400 -0.135 0.000 1.143 194 E CB 0.781 30.419 29.700 -0.103 0.000 1.150 194 E HN 0.785 nan 8.360 nan 0.000 0.540 195 Q N -0.816 118.811 119.800 -0.289 0.000 2.439 195 Q HA 0.133 4.473 4.340 0.000 0.000 0.193 195 Q C -0.812 174.888 176.000 -0.499 0.000 0.724 195 Q CA 0.141 55.728 55.803 -0.360 0.000 0.919 195 Q CB 1.403 30.029 28.738 -0.187 0.000 1.289 195 Q HN -0.124 nan 8.270 nan 0.000 0.440 196 D N -0.264 119.938 120.400 -0.329 0.000 2.686 196 D HA 0.188 4.828 4.640 0.000 0.000 0.249 196 D C 0.388 176.666 176.300 -0.036 0.000 1.260 196 D CA 0.192 54.057 54.000 -0.226 0.000 0.910 196 D CB 1.709 42.442 40.800 -0.111 0.000 1.323 196 D HN 0.149 nan 8.370 nan 0.000 0.561 197 S N 2.817 118.587 115.700 0.117 0.000 2.348 197 S HA -0.177 4.293 4.470 0.000 0.000 0.221 197 S C 2.153 176.847 174.600 0.157 0.000 1.033 197 S CA 1.115 59.516 58.200 0.335 0.000 1.010 197 S CB -0.429 63.057 63.200 0.477 0.000 0.891 197 S HN 0.489 nan 8.310 nan 0.000 0.442 198 A N 2.612 125.485 122.820 0.089 0.000 1.903 198 A HA -0.224 4.096 4.320 0.000 0.000 0.219 198 A C 2.274 179.895 177.584 0.061 0.000 1.191 198 A CA 2.129 54.203 52.037 0.062 0.000 0.638 198 A CB -0.738 18.305 19.000 0.071 0.000 0.823 198 A HN 0.664 nan 8.150 nan 0.000 0.451 199 K N -0.888 119.538 120.400 0.045 0.000 2.044 199 K HA -0.071 4.249 4.320 0.000 0.000 0.204 199 K C 2.024 178.641 176.600 0.028 0.000 1.049 199 K CA 1.409 57.714 56.287 0.029 0.000 0.945 199 K CB -0.181 32.321 32.500 0.003 0.000 0.724 199 K HN 0.596 nan 8.250 nan 0.000 0.440 200 E N -0.307 119.907 120.200 0.024 0.000 2.204 200 E HA -0.128 4.222 4.350 0.000 0.000 0.194 200 E C -0.185 176.377 176.600 -0.064 0.000 0.989 200 E CA 0.660 57.042 56.400 -0.030 0.000 0.824 200 E CB 0.081 29.756 29.700 -0.042 0.000 0.756 200 E HN 0.252 nan 8.360 nan 0.000 0.477 201 W N 1.870 123.165 121.300 -0.009 0.000 2.311 201 W HA 0.245 4.905 4.660 0.000 0.000 0.317 201 W C -2.069 174.395 176.519 -0.091 0.000 1.065 201 W CA -2.533 54.783 57.345 -0.050 0.000 1.364 201 W CB 0.821 30.164 29.460 -0.195 0.000 1.233 201 W HN -0.112 nan 8.180 nan 0.000 0.409 202 P HA -0.150 nan 4.420 nan 0.000 0.266 202 P C -0.448 176.874 177.300 0.037 0.000 1.186 202 P CA 0.287 63.456 63.100 0.114 0.000 0.767 202 P CB 0.601 32.369 31.700 0.114 0.000 0.820 203 Q N 1.225 121.003 119.800 -0.037 0.000 2.260 203 Q HA 0.392 4.732 4.340 0.000 0.000 0.242 203 Q C -0.170 175.733 176.000 -0.162 0.000 0.932 203 Q CA -0.566 55.138 55.803 -0.164 0.000 0.891 203 Q CB 0.696 29.357 28.738 -0.129 0.000 1.222 203 Q HN 0.577 nan 8.270 nan 0.000 0.453 204 S N 1.679 117.219 115.700 -0.267 0.000 2.565 204 S HA 0.219 4.689 4.470 0.000 0.000 0.290 204 S C 0.585 175.065 174.600 -0.201 0.000 1.150 204 S CA -0.737 57.335 58.200 -0.213 0.000 1.058 204 S CB 1.605 64.651 63.200 -0.257 0.000 1.032 204 S HN 0.850 nan 8.310 nan 0.000 0.510 205 K N 1.656 121.980 120.400 -0.127 0.000 2.360 205 K HA -0.092 4.228 4.320 0.000 0.000 0.201 205 K C 0.778 177.318 176.600 -0.100 0.000 1.046 205 K CA 1.116 57.360 56.287 -0.071 0.000 0.940 205 K CB -0.272 32.211 32.500 -0.029 0.000 0.748 205 K HN 0.610 nan 8.250 nan 0.000 0.465 206 N N 0.339 118.881 118.700 -0.265 0.000 2.501 206 N HA -0.042 4.699 4.740 0.000 0.000 0.195 206 N C 0.838 176.088 175.510 -0.434 0.000 1.213 206 N CA 0.284 53.044 53.050 -0.484 0.000 0.864 206 N CB -0.099 37.873 38.487 -0.859 0.000 0.999 206 N HN 0.286 nan 8.380 nan 0.000 0.454 207 C N 0.569 119.701 119.300 -0.280 0.000 2.486 207 C HA 0.012 4.472 4.460 0.000 0.000 0.279 207 C C 2.319 177.425 174.990 0.194 0.000 1.302 207 C CA 0.077 58.954 59.018 -0.235 0.000 1.720 207 C CB -0.420 27.060 27.740 -0.434 0.000 2.030 207 C HN 0.509 nan 8.230 nan 0.000 0.490 208 E N 0.446 120.751 120.200 0.174 0.000 2.045 208 E HA -0.295 4.055 4.350 0.000 0.000 0.212 208 E C 1.555 178.242 176.600 0.145 0.000 1.039 208 E CA 2.017 58.503 56.400 0.144 0.000 0.860 208 E CB -0.574 29.140 29.700 0.023 0.000 0.776 208 E HN 0.717 nan 8.360 nan 0.000 0.467 209 Y N 0.904 121.241 120.300 0.062 0.000 2.694 209 Y HA -0.104 4.446 4.550 0.000 0.000 0.279 209 Y C 0.671 176.665 175.900 0.158 0.000 1.166 209 Y CA 0.838 59.010 58.100 0.120 0.000 1.480 209 Y CB -0.380 38.200 38.460 0.201 0.000 0.956 209 Y HN 0.088 nan 8.280 nan 0.000 0.595 210 E N -0.096 120.278 120.200 0.291 0.000 2.292 210 E HA 0.146 4.496 4.350 0.000 0.000 0.272 210 E C -1.256 175.485 176.600 0.235 0.000 0.881 210 E CA -0.831 55.729 56.400 0.267 0.000 0.754 210 E CB 1.130 31.018 29.700 0.314 0.000 1.201 210 E HN -0.042 nan 8.360 nan 0.000 0.425 211 D N 4.573 125.037 120.400 0.106 0.000 2.458 211 D HA 0.080 4.720 4.640 0.000 0.000 0.243 211 D C -2.041 174.157 176.300 -0.170 0.000 1.146 211 D CA -0.767 53.224 54.000 -0.016 0.000 0.877 211 D CB 0.819 41.595 40.800 -0.039 0.000 1.176 211 D HN 0.245 nan 8.370 nan 0.000 0.461 212 P HA -0.025 nan 4.420 nan 0.000 0.278 212 P C -1.523 175.436 177.300 -0.569 0.000 1.270 212 P CA -0.527 61.989 63.100 -0.973 0.000 0.800 212 P CB -0.028 31.171 31.700 -0.836 0.000 1.142 213 P HA -0.188 nan 4.420 nan 0.000 0.206 213 P C -0.407 176.793 177.300 -0.168 0.000 1.209 213 P CA 1.365 64.319 63.100 -0.242 0.000 0.923 213 P CB -0.060 31.536 31.700 -0.174 0.000 0.761 214 N N -0.468 118.140 118.700 -0.153 0.000 3.535 214 N HA -0.078 4.662 4.740 0.000 0.000 0.261 214 N C 0.538 176.011 175.510 -0.062 0.000 1.045 214 N CA 0.540 53.527 53.050 -0.105 0.000 0.674 214 N CB -1.172 37.256 38.487 -0.097 0.000 1.194 214 N HN 0.247 nan 8.380 nan 0.000 0.596 215 E N 0.445 120.616 120.200 -0.049 0.000 2.664 215 E HA -0.360 3.990 4.350 0.000 0.000 0.227 215 E C 1.829 178.426 176.600 -0.004 0.000 0.865 215 E CA 2.458 58.848 56.400 -0.016 0.000 1.109 215 E CB -0.921 28.771 29.700 -0.014 0.000 1.171 215 E HN 0.655 nan 8.360 nan 0.000 0.511 216 G N 2.141 110.938 108.800 -0.005 0.000 2.869 216 G HA2 -0.380 3.580 3.960 0.000 0.000 0.236 216 G HA3 -0.380 3.580 3.960 0.000 0.000 0.236 216 G C 0.243 175.146 174.900 0.006 0.000 1.134 216 G CA 1.415 46.516 45.100 0.001 0.000 0.748 216 G HN 0.418 nan 8.290 nan 0.000 0.644 217 D N 2.162 122.557 120.400 -0.009 0.000 2.908 217 D HA 0.044 4.684 4.640 0.000 0.000 0.215 217 D C -1.622 174.683 176.300 0.009 0.000 1.095 217 D CA 0.174 54.164 54.000 -0.015 0.000 0.812 217 D CB 0.337 41.114 40.800 -0.038 0.000 1.180 217 D HN 0.157 nan 8.370 nan 0.000 0.512 218 P HA 0.098 nan 4.420 nan 0.000 0.275 218 P C -0.191 177.143 177.300 0.056 0.000 1.266 218 P CA -0.570 62.557 63.100 0.045 0.000 0.793 218 P CB 0.396 32.106 31.700 0.017 0.000 1.074 219 F N 1.215 121.162 119.950 -0.006 0.000 2.471 219 F HA 0.089 4.616 4.527 0.000 0.000 0.365 219 F C 0.592 176.342 175.800 -0.083 0.000 1.095 219 F CA -0.381 57.622 58.000 0.005 0.000 1.174 219 F CB -0.164 38.881 39.000 0.075 0.000 1.105 219 F HN 0.129 nan 8.300 nan 0.000 0.535 220 D N 6.419 126.332 120.400 -0.812 0.000 2.348 220 D HA -0.072 4.568 4.640 0.000 0.000 0.259 220 D C 0.495 176.278 176.300 -0.862 0.000 1.296 220 D CA 0.184 53.751 54.000 -0.723 0.000 0.931 220 D CB 0.164 40.674 40.800 -0.484 0.000 1.067 220 D HN 0.616 nan 8.370 nan 0.000 0.503 221 Y N 2.352 122.476 120.300 -0.293 0.000 2.397 221 Y HA 0.229 4.779 4.550 0.000 0.000 0.292 221 Y C 1.734 177.631 175.900 -0.004 0.000 1.115 221 Y CA 0.229 58.316 58.100 -0.023 0.000 1.208 221 Y CB -0.365 38.237 38.460 0.236 0.000 1.046 221 Y HN 0.090 nan 8.280 nan 0.000 0.552 222 K N 1.300 121.816 120.400 0.194 0.000 2.555 222 K HA 0.256 4.576 4.320 0.000 0.000 0.193 222 K C 0.477 177.102 176.600 0.042 0.000 1.032 222 K CA 0.357 56.748 56.287 0.173 0.000 1.004 222 K CB -0.165 32.409 32.500 0.122 0.000 0.804 222 K HN 0.358 nan 8.250 nan 0.000 0.496 223 A N 1.463 124.263 122.820 -0.033 0.000 2.401 223 A HA 0.119 4.439 4.320 0.000 0.000 0.259 223 A C 0.191 177.778 177.584 0.005 0.000 1.103 223 A CA -0.156 51.847 52.037 -0.056 0.000 0.789 223 A CB 0.462 19.375 19.000 -0.144 0.000 1.035 223 A HN 0.189 nan 8.150 nan 0.000 0.491 224 Q N 0.491 120.291 119.800 -0.001 0.000 3.104 224 Q HA 0.713 5.053 4.340 0.000 0.000 0.202 224 Q C -0.429 175.549 176.000 -0.036 0.000 1.152 224 Q CA -0.524 55.293 55.803 0.023 0.000 0.457 224 Q CB 1.138 29.899 28.738 0.038 0.000 5.162 224 Q HN 0.886 nan 8.270 nan 0.000 0.306 225 A N 1.592 124.384 122.820 -0.047 0.000 2.545 225 A HA 0.396 4.716 4.320 0.000 0.000 0.300 225 A C -1.486 175.973 177.584 -0.209 0.000 1.252 225 A CA -0.596 51.331 52.037 -0.183 0.000 0.753 225 A CB 0.421 19.262 19.000 -0.265 0.000 1.144 225 A HN 0.406 nan 8.150 nan 0.000 0.457 226 D N 1.465 121.708 120.400 -0.261 0.000 2.198 226 D HA 0.641 5.282 4.640 0.000 0.000 0.247 226 D C -0.537 175.486 176.300 -0.462 0.000 1.010 226 D CA 0.637 54.508 54.000 -0.215 0.000 0.880 226 D CB 1.706 42.444 40.800 -0.105 0.000 1.209 226 D HN 0.542 nan 8.370 nan 0.000 0.451 227 T N 0.919 115.202 114.554 -0.451 0.000 0.758 227 T HA -0.138 4.212 4.350 0.000 0.000 0.752 227 T C -1.092 172.965 174.700 -1.072 0.000 0.988 227 T CA -0.012 61.745 62.100 -0.572 0.000 3.970 227 T CB -1.231 67.399 68.868 -0.397 0.000 2.245 227 T HN 0.263 nan 8.240 nan 0.000 0.393 228 F N 2.568 122.216 119.950 -0.504 0.000 2.547 228 F HA 0.550 5.077 4.527 0.000 0.000 0.316 228 F C -0.191 175.205 175.800 -0.673 0.000 1.121 228 F CA -1.221 56.464 58.000 -0.524 0.000 0.911 228 F CB 1.326 40.021 39.000 -0.508 0.000 1.179 228 F HN 0.475 nan 8.300 nan 0.000 0.443 229 Y N 3.614 123.827 120.300 -0.145 0.000 2.676 229 Y HA 0.477 5.027 4.550 0.000 0.000 0.338 229 Y C 0.332 176.065 175.900 -0.278 0.000 1.057 229 Y CA -0.661 57.308 58.100 -0.218 0.000 1.314 229 Y CB 0.096 38.422 38.460 -0.223 0.000 1.164 229 Y HN 0.461 nan 8.280 nan 0.000 0.509 230 M N 1.759 121.132 119.600 -0.377 0.000 2.369 230 M HA 0.325 4.806 4.480 0.000 0.000 0.291 230 M C -0.199 175.791 176.300 -0.516 0.000 1.178 230 M CA -0.542 54.488 55.300 -0.450 0.000 0.996 230 M CB 1.225 33.451 32.600 -0.624 0.000 1.472 230 M HN 0.561 nan 8.290 nan 0.000 0.496 231 N N 0.113 118.620 118.700 -0.323 0.000 2.932 231 N HA 0.236 4.976 4.740 0.000 0.000 0.242 231 N C -2.097 173.388 175.510 -0.041 0.000 1.351 231 N CA -0.291 52.654 53.050 -0.175 0.000 0.785 231 N CB 0.890 39.329 38.487 -0.080 0.000 1.501 231 N HN 0.348 nan 8.380 nan 0.000 0.584 232 V N 2.374 122.309 119.914 0.035 0.000 2.397 232 V HA 0.187 4.307 4.120 0.000 0.000 0.262 232 V C 1.174 177.322 176.094 0.090 0.000 1.047 232 V CA -0.106 62.261 62.300 0.111 0.000 1.003 232 V CB 0.302 32.257 31.823 0.219 0.000 1.037 232 V HN 0.636 nan 8.190 nan 0.000 0.480 233 E N 2.568 122.807 120.200 0.064 0.000 3.655 233 E HA 0.563 4.913 4.350 0.000 0.000 0.280 233 E C 0.095 176.729 176.600 0.056 0.000 1.425 233 E CA -0.120 56.312 56.400 0.054 0.000 1.341 233 E CB 1.198 30.923 29.700 0.041 0.000 1.349 233 E HN 0.697 nan 8.360 nan 0.000 0.775 234 S N -1.728 113.999 115.700 0.046 0.000 2.578 234 S HA 0.208 4.678 4.470 0.000 0.000 0.272 234 S C -0.269 174.352 174.600 0.035 0.000 1.145 234 S CA -0.656 57.570 58.200 0.044 0.000 0.835 234 S CB 1.254 64.482 63.200 0.046 0.000 1.104 234 S HN 0.177 nan 8.310 nan 0.000 0.458 235 V N 1.929 121.863 119.914 0.033 0.000 3.263 235 V HA 0.462 4.583 4.120 0.000 0.000 0.248 235 V C 1.942 178.051 176.094 0.025 0.000 1.145 235 V CA 0.933 63.248 62.300 0.026 0.000 1.107 235 V CB -0.070 31.767 31.823 0.022 0.000 0.797 235 V HN 1.550 nan 8.190 nan 0.000 0.467 236 G N 0.521 109.339 108.800 0.030 0.000 2.541 236 G HA2 -0.311 3.649 3.960 0.000 0.000 0.201 236 G HA3 -0.311 3.649 3.960 0.000 0.000 0.201 236 G C 1.255 176.174 174.900 0.032 0.000 1.026 236 G CA 0.914 46.031 45.100 0.028 0.000 0.687 236 G HN 0.583 nan 8.290 nan 0.000 0.492 237 S N 0.093 115.814 115.700 0.034 0.000 2.409 237 S HA -0.036 4.434 4.470 0.000 0.000 0.237 237 S C 1.065 175.688 174.600 0.038 0.000 1.060 237 S CA 1.621 59.845 58.200 0.040 0.000 1.052 237 S CB -0.073 63.156 63.200 0.048 0.000 0.871 237 S HN 0.843 nan 8.310 nan 0.000 0.465 238 I N 1.137 121.729 120.570 0.037 0.000 2.730 238 I HA 0.409 4.579 4.170 0.000 0.000 0.298 238 I C -2.965 173.172 176.117 0.032 0.000 1.089 238 I CA -2.930 58.389 61.300 0.033 0.000 1.041 238 I CB 2.518 40.538 38.000 0.034 0.000 1.235 238 I HN -0.138 nan 8.210 nan 0.000 0.423 239 P HA 0.033 nan 4.420 nan 0.000 0.271 239 P C 1.058 178.378 177.300 0.034 0.000 1.226 239 P CA -0.209 62.907 63.100 0.028 0.000 0.765 239 P CB 0.637 32.350 31.700 0.021 0.000 0.835 240 V N 2.505 122.444 119.914 0.041 0.000 2.409 240 V HA -0.364 3.756 4.120 0.000 0.000 0.261 240 V C 1.875 178.002 176.094 0.055 0.000 1.099 240 V CA 2.423 64.756 62.300 0.056 0.000 1.100 240 V CB -1.461 30.401 31.823 0.065 0.000 0.677 240 V HN 0.579 nan 8.190 nan 0.000 0.460 241 D N 0.336 120.758 120.400 0.036 0.000 2.078 241 D HA -0.236 4.404 4.640 0.000 0.000 0.193 241 D C 2.010 178.317 176.300 0.012 0.000 0.990 241 D CA 1.655 55.666 54.000 0.018 0.000 0.827 241 D CB -0.739 40.064 40.800 0.006 0.000 0.975 241 D HN 0.446 nan 8.370 nan 0.000 0.451 242 Q N 0.287 120.096 119.800 0.015 0.000 2.170 242 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 242 Q C 2.514 178.528 176.000 0.024 0.000 0.976 242 Q CA 0.552 56.363 55.803 0.013 0.000 0.858 242 Q CB -0.474 28.273 28.738 0.014 0.000 0.907 242 Q HN 0.315 nan 8.270 nan 0.000 0.433 243 V N 0.562 120.499 119.914 0.038 0.000 3.330 243 V HA -0.124 3.996 4.120 0.000 0.000 0.273 243 V C 1.892 178.023 176.094 0.062 0.000 1.179 243 V CA 0.954 63.284 62.300 0.051 0.000 1.174 243 V CB -0.301 31.559 31.823 0.062 0.000 0.794 243 V HN 0.083 nan 8.190 nan 0.000 0.527 244 V N -1.870 118.072 119.914 0.047 0.000 3.250 244 V HA 0.056 4.176 4.120 0.000 0.000 0.240 244 V C 2.007 178.099 176.094 -0.003 0.000 1.275 244 V CA 0.854 63.178 62.300 0.041 0.000 1.206 244 V CB 0.937 32.773 31.823 0.021 0.000 0.976 244 V HN 0.329 nan 8.190 nan 0.000 0.467 245 V N 0.644 120.550 119.914 -0.014 0.000 2.255 245 V HA -0.153 3.967 4.120 0.000 0.000 0.243 245 V C 2.505 178.595 176.094 -0.006 0.000 1.038 245 V CA 1.919 64.205 62.300 -0.023 0.000 1.008 245 V CB -0.931 30.879 31.823 -0.021 0.000 0.645 245 V HN 0.384 nan 8.190 nan 0.000 0.449 246 R N 0.747 121.249 120.500 0.004 0.000 2.139 246 R HA -0.139 4.201 4.340 0.000 0.000 0.243 246 R C 2.436 178.744 176.300 0.014 0.000 1.145 246 R CA 1.520 57.625 56.100 0.009 0.000 0.976 246 R CB -0.968 29.340 30.300 0.014 0.000 0.866 246 R HN 0.631 nan 8.270 nan 0.000 0.449 247 G N 1.916 110.728 108.800 0.020 0.000 2.552 247 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 247 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 247 G C 1.425 176.334 174.900 0.015 0.000 1.240 247 G CA 1.028 46.143 45.100 0.026 0.000 0.796 247 G HN 0.210 nan 8.290 nan 0.000 0.568 248 I N 1.188 121.762 120.570 0.007 0.000 2.315 248 I HA -0.166 4.004 4.170 0.000 0.000 0.251 248 I C 2.299 178.414 176.117 -0.003 0.000 1.125 248 I CA 1.562 62.860 61.300 -0.002 0.000 1.392 248 I CB -0.295 37.695 38.000 -0.018 0.000 1.065 248 I HN 0.196 nan 8.210 nan 0.000 0.424 249 D N 0.692 121.091 120.400 -0.001 0.000 2.084 249 D HA -0.142 4.498 4.640 0.000 0.000 0.199 249 D C 2.137 178.440 176.300 0.005 0.000 0.981 249 D CA 1.950 55.950 54.000 0.001 0.000 0.841 249 D CB -0.167 40.634 40.800 0.001 0.000 0.997 249 D HN 0.131 nan 8.370 nan 0.000 0.454 250 T N 0.942 115.501 114.554 0.009 0.000 2.624 250 T HA -0.213 4.138 4.350 0.000 0.000 0.268 250 T C 1.845 176.549 174.700 0.007 0.000 1.041 250 T CA 1.622 63.729 62.100 0.013 0.000 1.159 250 T CB -0.676 68.204 68.868 0.019 0.000 0.863 250 T HN 0.157 nan 8.240 nan 0.000 0.434 251 L N 1.273 122.499 121.223 0.006 0.000 2.051 251 L HA -0.167 4.173 4.340 0.000 0.000 0.214 251 L C 2.451 179.320 176.870 -0.002 0.000 1.076 251 L CA 1.960 56.800 54.840 0.001 0.000 0.758 251 L CB -1.082 40.977 42.059 -0.000 0.000 0.890 251 L HN 0.337 nan 8.230 nan 0.000 0.433 252 Q N -0.389 119.410 119.800 -0.001 0.000 1.975 252 Q HA -0.275 4.065 4.340 0.000 0.000 0.205 252 Q C 2.279 178.278 176.000 -0.002 0.000 0.990 252 Q CA 2.320 58.122 55.803 -0.002 0.000 0.845 252 Q CB -0.167 28.569 28.738 -0.003 0.000 0.913 252 Q HN 0.523 nan 8.270 nan 0.000 0.420 253 K N 0.263 120.663 120.400 0.001 0.000 2.097 253 K HA -0.273 4.047 4.320 0.000 0.000 0.214 253 K C 2.153 178.751 176.600 -0.003 0.000 1.052 253 K CA 2.223 58.510 56.287 0.001 0.000 0.932 253 K CB -0.174 32.329 32.500 0.005 0.000 0.716 253 K HN 0.207 nan 8.250 nan 0.000 0.455 254 K N 0.407 120.805 120.400 -0.004 0.000 1.987 254 K HA -0.157 4.163 4.320 0.000 0.000 0.216 254 K C 1.956 178.551 176.600 -0.008 0.000 1.051 254 K CA 1.839 58.122 56.287 -0.008 0.000 0.942 254 K CB -0.416 32.079 32.500 -0.008 0.000 0.722 254 K HN -0.029 nan 8.250 nan 0.000 0.444 255 V N 1.293 121.203 119.914 -0.007 0.000 3.099 255 V HA -0.260 3.860 4.120 0.000 0.000 0.269 255 V C 2.076 178.167 176.094 -0.006 0.000 1.150 255 V CA 1.779 64.075 62.300 -0.007 0.000 1.165 255 V CB -1.087 30.733 31.823 -0.006 0.000 0.756 255 V HN 0.375 nan 8.190 nan 0.000 0.527 256 A N 1.020 123.837 122.820 -0.006 0.000 1.862 256 A HA -0.078 4.242 4.320 0.000 0.000 0.211 256 A C 2.463 180.043 177.584 -0.006 0.000 1.220 256 A CA 1.291 53.325 52.037 -0.005 0.000 0.616 256 A CB -0.805 18.193 19.000 -0.003 0.000 0.878 256 A HN 0.651 nan 8.150 nan 0.000 0.453 257 S N -0.103 115.592 115.700 -0.008 0.000 2.488 257 S HA -0.169 4.301 4.470 0.000 0.000 0.246 257 S C 1.507 176.100 174.600 -0.011 0.000 0.992 257 S CA 1.665 59.858 58.200 -0.011 0.000 0.963 257 S CB -0.597 62.593 63.200 -0.016 0.000 0.754 257 S HN 0.272 nan 8.310 nan 0.000 0.519 258 I N 0.485 121.049 120.570 -0.010 0.000 2.339 258 I HA 0.134 4.304 4.170 0.000 0.000 0.245 258 I C 2.185 178.297 176.117 -0.008 0.000 1.096 258 I CA 0.465 61.759 61.300 -0.009 0.000 1.408 258 I CB -0.708 37.287 38.000 -0.009 0.000 1.092 258 I HN 0.228 nan 8.210 nan 0.000 0.423 259 L N -0.365 120.854 121.223 -0.006 0.000 2.046 259 L HA -0.183 4.157 4.340 0.000 0.000 0.208 259 L C 2.325 179.192 176.870 -0.005 0.000 1.077 259 L CA 1.584 56.422 54.840 -0.005 0.000 0.747 259 L CB -0.884 41.172 42.059 -0.004 0.000 0.896 259 L HN 0.213 nan 8.230 nan 0.000 0.432 260 L N -0.724 120.496 121.223 -0.005 0.000 2.027 260 L HA -0.107 4.233 4.340 0.000 0.000 0.206 260 L C 2.488 179.354 176.870 -0.006 0.000 1.074 260 L CA 2.031 56.868 54.840 -0.005 0.000 0.745 260 L CB -0.913 41.143 42.059 -0.006 0.000 0.898 260 L HN 0.193 nan 8.230 nan 0.000 0.433 261 A N -0.538 122.277 122.820 -0.008 0.000 1.902 261 A HA -0.183 4.137 4.320 0.000 0.000 0.217 261 A C 2.280 179.860 177.584 -0.007 0.000 1.181 261 A CA 1.910 53.941 52.037 -0.009 0.000 0.623 261 A CB -1.026 17.968 19.000 -0.012 0.000 0.818 261 A HN 0.492 nan 8.150 nan 0.000 0.443 262 L N -0.525 120.694 121.223 -0.007 0.000 2.450 262 L HA -0.143 4.197 4.340 0.000 0.000 0.224 262 L C 2.435 179.303 176.870 -0.004 0.000 1.149 262 L CA 1.401 56.238 54.840 -0.005 0.000 0.816 262 L CB -0.386 41.670 42.059 -0.005 0.000 0.932 262 L HN 0.413 nan 8.230 nan 0.000 0.449 263 T N -1.485 113.066 114.554 -0.004 0.000 2.866 263 T HA -0.125 4.225 4.350 0.000 0.000 0.250 263 T C 1.547 176.245 174.700 -0.003 0.000 1.033 263 T CA 0.669 62.767 62.100 -0.003 0.000 1.145 263 T CB -0.000 68.866 68.868 -0.003 0.000 0.866 263 T HN 0.336 nan 8.240 nan 0.000 0.434 264 Q N 0.468 120.266 119.800 -0.004 0.000 2.591 264 Q HA 0.165 4.505 4.340 0.000 0.000 0.219 264 Q C 1.568 177.566 176.000 -0.004 0.000 0.981 264 Q CA 0.568 56.368 55.803 -0.004 0.000 0.945 264 Q CB -0.208 28.527 28.738 -0.005 0.000 0.985 264 Q HN 0.441 nan 8.270 nan 0.000 0.542 265 M N -0.902 118.695 119.600 -0.004 0.000 2.300 265 M HA 0.074 4.554 4.480 0.000 0.000 0.313 265 M C 0.092 176.390 176.300 -0.004 0.000 0.988 265 M CA 0.160 55.458 55.300 -0.004 0.000 1.012 265 M CB 0.832 33.428 32.600 -0.005 0.000 1.586 265 M HN -0.047 nan 8.290 nan 0.000 0.562 266 D N 0.171 120.569 120.400 -0.003 0.000 2.277 266 D HA -0.035 4.606 4.640 0.000 0.000 0.209 266 D C 1.646 177.945 176.300 -0.002 0.000 0.970 266 D CA 0.771 54.770 54.000 -0.003 0.000 0.874 266 D CB 0.303 41.102 40.800 -0.002 0.000 0.982 266 D HN 0.324 nan 8.370 nan 0.000 0.504 267 Q N 0.813 120.611 119.800 -0.002 0.000 2.248 267 Q HA -0.070 4.270 4.340 0.000 0.000 0.208 267 Q C 0.199 176.198 176.000 -0.002 0.000 0.984 267 Q CA 1.033 56.835 55.803 -0.002 0.000 0.875 267 Q CB 0.095 28.832 28.738 -0.002 0.000 0.910 267 Q HN 0.488 nan 8.270 nan 0.000 0.433 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683