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 2r92_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 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 E N 1.441 121.644 120.200 0.005 0.000 3.043 3 E HA -0.147 4.203 4.350 0.000 0.000 0.307 3 E C 0.465 177.068 176.600 0.005 0.000 1.206 3 E CA 1.772 58.175 56.400 0.006 0.000 1.170 3 E CB -0.106 29.598 29.700 0.006 0.000 1.228 3 E HN 0.662 nan 8.360 nan 0.000 0.463 4 E N -2.868 117.335 120.200 0.006 0.000 3.108 4 E HA -0.082 4.268 4.350 0.000 0.000 0.187 4 E C 0.233 176.838 176.600 0.008 0.000 0.979 4 E CA 0.339 56.742 56.400 0.006 0.000 2.237 4 E CB -1.427 28.275 29.700 0.003 0.000 1.657 4 E HN 0.516 nan 8.360 nan 0.000 0.607 5 G N 0.759 109.564 108.800 0.009 0.000 3.434 5 G HA2 0.467 4.427 3.960 0.000 0.000 0.197 5 G HA3 0.467 4.427 3.960 0.000 0.000 0.197 5 G C -2.510 172.401 174.900 0.017 0.000 1.559 5 G CA -0.113 44.994 45.100 0.012 0.000 0.852 5 G HN 0.260 nan 8.290 nan 0.000 0.682 6 P HA 0.184 nan 4.420 nan 0.000 0.271 6 P C -1.026 176.289 177.300 0.025 0.000 1.233 6 P CA 0.602 63.721 63.100 0.031 0.000 0.764 6 P CB 1.013 32.731 31.700 0.030 0.000 0.825 7 Q N 1.315 121.134 119.800 0.032 0.000 2.359 7 Q HA 0.594 4.935 4.340 0.000 0.000 0.275 7 Q C -0.215 175.808 176.000 0.038 0.000 1.082 7 Q CA -1.255 54.562 55.803 0.023 0.000 0.849 7 Q CB 2.065 30.815 28.738 0.020 0.000 1.377 7 Q HN 0.209 nan 8.270 nan 0.000 0.452 8 V N 0.498 120.424 119.914 0.020 0.000 3.193 8 V HA 0.482 4.602 4.120 0.000 0.000 0.320 8 V C -0.337 175.792 176.094 0.058 0.000 1.112 8 V CA -0.775 61.547 62.300 0.038 0.000 1.026 8 V CB 1.652 33.435 31.823 -0.066 0.000 1.128 8 V HN 0.726 nan 8.190 nan 0.000 0.452 9 K N 1.049 121.511 120.400 0.104 0.000 3.446 9 K HA 0.382 4.702 4.320 0.000 0.000 0.168 9 K C -0.916 175.776 176.600 0.153 0.000 1.108 9 K CA -0.313 56.040 56.287 0.111 0.000 0.738 9 K CB 0.647 33.218 32.500 0.117 0.000 0.912 9 K HN 0.538 nan 8.250 nan 0.000 0.541 10 I N 1.753 122.407 120.570 0.140 0.000 3.252 10 I HA -0.301 3.869 4.170 0.000 0.000 0.331 10 I C 1.425 177.641 176.117 0.166 0.000 1.237 10 I CA 0.844 62.251 61.300 0.178 0.000 1.436 10 I CB -0.133 37.927 38.000 0.100 0.000 1.338 10 I HN 0.335 nan 8.210 nan 0.000 0.512 11 R N 5.082 125.692 120.500 0.184 0.000 0.930 11 R HA 0.176 4.516 4.340 0.000 0.000 0.070 11 R C 0.586 176.963 176.300 0.129 0.000 0.839 11 R CA -0.352 55.844 56.100 0.161 0.000 2.097 11 R CB 0.086 30.472 30.300 0.143 0.000 0.677 11 R HN 0.596 nan 8.270 nan 0.000 0.749 12 E N -0.402 119.864 120.200 0.111 0.000 2.569 12 E HA 0.310 4.660 4.350 0.000 0.000 0.258 12 E C -0.972 175.685 176.600 0.095 0.000 1.390 12 E CA 0.034 56.488 56.400 0.089 0.000 1.049 12 E CB 0.514 30.257 29.700 0.073 0.000 1.009 12 E HN 0.521 nan 8.360 nan 0.000 0.580 13 A N 0.444 123.310 122.820 0.077 0.000 2.573 13 A HA 0.419 4.740 4.320 0.000 0.000 0.312 13 A C -0.698 176.920 177.584 0.057 0.000 1.041 13 A CA -0.375 51.708 52.037 0.077 0.000 0.880 13 A CB 0.469 19.515 19.000 0.076 0.000 1.249 13 A HN 0.522 nan 8.150 nan 0.000 0.385 14 S N 1.609 117.342 115.700 0.055 0.000 3.255 14 S HA 0.611 5.081 4.470 0.000 0.000 0.305 14 S C 0.908 175.531 174.600 0.039 0.000 1.067 14 S CA 0.153 58.378 58.200 0.042 0.000 0.966 14 S CB 1.008 64.231 63.200 0.038 0.000 1.366 14 S HN 0.932 nan 8.310 nan 0.000 0.717 15 K N -0.073 120.346 120.400 0.032 0.000 2.323 15 K HA 0.146 4.466 4.320 0.000 0.000 0.197 15 K C -0.540 176.079 176.600 0.032 0.000 1.043 15 K CA 0.766 57.070 56.287 0.028 0.000 0.997 15 K CB 0.010 32.523 32.500 0.021 0.000 0.807 15 K HN 0.517 nan 8.250 nan 0.000 0.497 16 D N 0.890 121.311 120.400 0.035 0.000 2.891 16 D HA 0.249 4.889 4.640 0.000 0.000 0.332 16 D C -0.961 175.365 176.300 0.044 0.000 1.369 16 D CA -0.176 53.846 54.000 0.036 0.000 0.827 16 D CB 0.448 41.265 40.800 0.029 0.000 1.141 16 D HN 0.088 nan 8.370 nan 0.000 0.464 17 N N -0.732 118.002 118.700 0.057 0.000 3.836 17 N HA 0.138 4.878 4.740 0.000 0.000 0.229 17 N C -1.223 174.344 175.510 0.096 0.000 1.375 17 N CA -0.359 52.733 53.050 0.070 0.000 0.838 17 N CB 1.879 40.401 38.487 0.057 0.000 1.447 17 N HN -0.213 nan 8.380 nan 0.000 0.458 18 V N 0.643 120.637 119.914 0.134 0.000 5.040 18 V HA 0.028 4.148 4.120 0.000 0.000 0.748 18 V C -0.638 175.631 176.094 0.292 0.000 2.178 18 V CA -0.627 61.796 62.300 0.204 0.000 3.616 18 V CB 0.657 32.621 31.823 0.234 0.000 0.763 18 V HN 0.679 nan 8.190 nan 0.000 0.631 19 D N 2.824 123.314 120.400 0.150 0.000 2.648 19 D HA 0.107 4.748 4.640 0.000 0.000 0.229 19 D C -0.362 176.046 176.300 0.181 0.000 1.119 19 D CA 1.162 55.203 54.000 0.069 0.000 0.850 19 D CB 0.353 41.178 40.800 0.041 0.000 1.169 19 D HN 0.432 nan 8.370 nan 0.000 0.489 20 F N 1.220 121.190 119.950 0.033 0.000 2.773 20 F HA 0.529 5.056 4.527 0.000 0.000 0.314 20 F C -1.557 174.248 175.800 0.008 0.000 1.160 20 F CA -1.272 56.745 58.000 0.028 0.000 0.920 20 F CB 0.816 39.833 39.000 0.029 0.000 1.323 20 F HN 0.087 nan 8.300 nan 0.000 0.457 21 I N 3.051 123.801 120.570 0.299 0.000 2.382 21 I HA 0.378 4.548 4.170 0.000 0.000 0.285 21 I C -1.188 175.063 176.117 0.224 0.000 1.007 21 I CA -0.676 60.681 61.300 0.096 0.000 1.142 21 I CB 1.688 39.698 38.000 0.017 0.000 1.289 21 I HN 0.562 nan 8.210 nan 0.000 0.453 22 L N 7.326 128.670 121.223 0.202 0.000 2.265 22 L HA 0.410 4.750 4.340 0.000 0.000 0.288 22 L C -0.066 176.891 176.870 0.145 0.000 1.058 22 L CA 0.203 55.195 54.840 0.253 0.000 0.809 22 L CB 0.863 43.128 42.059 0.344 0.000 1.179 22 L HN 0.650 nan 8.230 nan 0.000 0.429 23 S N 2.597 118.359 115.700 0.103 0.000 2.536 23 S HA 0.500 4.970 4.470 0.000 0.000 0.287 23 S C -0.279 174.366 174.600 0.075 0.000 1.101 23 S CA -0.847 57.384 58.200 0.052 0.000 0.950 23 S CB 1.544 64.742 63.200 -0.003 0.000 1.056 23 S HN 0.717 nan 8.310 nan 0.000 0.481 24 N N -0.402 118.342 118.700 0.073 0.000 2.765 24 N HA -0.150 4.590 4.740 0.000 0.000 0.254 24 N C -0.534 175.034 175.510 0.097 0.000 1.094 24 N CA 0.795 53.886 53.050 0.070 0.000 0.680 24 N CB -1.729 36.783 38.487 0.041 0.000 0.902 24 N HN 1.506 nan 8.380 nan 0.000 0.557 25 V N -2.834 117.178 119.914 0.163 0.000 3.181 25 V HA 0.773 4.893 4.120 0.000 0.000 0.307 25 V C -0.286 175.895 176.094 0.145 0.000 1.310 25 V CA -0.910 61.459 62.300 0.115 0.000 1.067 25 V CB 1.787 33.644 31.823 0.057 0.000 1.081 25 V HN 0.180 nan 8.190 nan 0.000 0.453 26 D N 0.326 120.755 120.400 0.049 0.000 2.229 26 D HA 0.520 5.160 4.640 0.000 0.000 0.249 26 D C 0.777 177.057 176.300 -0.033 0.000 1.027 26 D CA -0.390 53.643 54.000 0.055 0.000 0.923 26 D CB 1.835 42.646 40.800 0.018 0.000 1.174 26 D HN 0.680 nan 8.370 nan 0.000 0.443 27 L N 2.705 123.959 121.223 0.053 0.000 2.013 27 L HA -0.188 4.152 4.340 0.000 0.000 0.212 27 L C 1.931 178.708 176.870 -0.155 0.000 1.073 27 L CA 2.163 56.947 54.840 -0.093 0.000 0.753 27 L CB -0.900 41.183 42.059 0.040 0.000 0.890 27 L HN 0.575 nan 8.230 nan 0.000 0.432 28 A N -0.210 122.571 122.820 -0.065 0.000 1.870 28 A HA -0.437 3.883 4.320 0.000 0.000 0.219 28 A C 2.473 179.999 177.584 -0.097 0.000 1.286 28 A CA 3.256 55.255 52.037 -0.063 0.000 0.682 28 A CB -1.215 17.765 19.000 -0.033 0.000 0.844 28 A HN 0.659 nan 8.150 nan 0.000 0.460 29 M N -0.648 118.894 119.600 -0.095 0.000 2.108 29 M HA -0.238 4.242 4.480 0.000 0.000 0.257 29 M C 2.179 178.401 176.300 -0.130 0.000 1.071 29 M CA 2.321 57.565 55.300 -0.094 0.000 1.093 29 M CB -0.327 32.229 32.600 -0.073 0.000 1.345 29 M HN 0.524 nan 8.290 nan 0.000 0.403 30 A N 0.247 122.911 122.820 -0.260 0.000 1.859 30 A HA -0.270 4.050 4.320 0.000 0.000 0.217 30 A C 1.862 179.427 177.584 -0.032 0.000 1.198 30 A CA 2.430 54.311 52.037 -0.260 0.000 0.629 30 A CB -1.297 17.215 19.000 -0.815 0.000 0.830 30 A HN 0.697 nan 8.150 nan 0.000 0.446 31 N N -0.285 118.337 118.700 -0.129 0.000 2.058 31 N HA -0.122 4.618 4.740 0.000 0.000 0.191 31 N C 1.886 177.300 175.510 -0.160 0.000 1.037 31 N CA 1.845 54.727 53.050 -0.279 0.000 0.848 31 N CB -0.257 38.055 38.487 -0.292 0.000 1.021 31 N HN 0.385 nan 8.380 nan 0.000 0.422 32 S N 0.487 116.123 115.700 -0.108 0.000 2.393 32 S HA -0.238 4.232 4.470 0.000 0.000 0.235 32 S C 1.770 176.340 174.600 -0.050 0.000 1.061 32 S CA 1.580 59.738 58.200 -0.070 0.000 1.129 32 S CB -0.896 62.273 63.200 -0.052 0.000 1.011 32 S HN 0.402 nan 8.310 nan 0.000 0.436 33 L N 2.397 123.602 121.223 -0.031 0.000 2.012 33 L HA -0.116 4.224 4.340 0.000 0.000 0.210 33 L C 2.387 179.263 176.870 0.010 0.000 1.073 33 L CA 2.086 56.929 54.840 0.005 0.000 0.748 33 L CB -0.968 41.113 42.059 0.037 0.000 0.891 33 L HN 0.298 nan 8.230 nan 0.000 0.431 34 R N -0.317 120.178 120.500 -0.009 0.000 2.136 34 R HA -0.276 4.064 4.340 0.000 0.000 0.242 34 R C 2.326 178.602 176.300 -0.041 0.000 1.131 34 R CA 2.648 58.728 56.100 -0.032 0.000 0.937 34 R CB -0.341 29.831 30.300 -0.212 0.000 0.863 34 R HN 0.445 nan 8.270 nan 0.000 0.435 35 R N -0.027 120.430 120.500 -0.072 0.000 2.073 35 R HA -0.066 4.274 4.340 0.000 0.000 0.234 35 R C 2.448 178.739 176.300 -0.015 0.000 1.134 35 R CA 1.609 57.680 56.100 -0.049 0.000 0.952 35 R CB -0.709 29.554 30.300 -0.061 0.000 0.850 35 R HN 0.108 nan 8.270 nan 0.000 0.433 36 V N 1.994 121.901 119.914 -0.012 0.000 2.317 36 V HA -0.340 3.780 4.120 0.000 0.000 0.251 36 V C 2.470 178.576 176.094 0.020 0.000 1.065 36 V CA 2.123 64.425 62.300 0.004 0.000 1.049 36 V CB -0.571 31.254 31.823 0.004 0.000 0.651 36 V HN 0.340 nan 8.190 nan 0.000 0.450 37 M N -0.887 118.729 119.600 0.027 0.000 2.086 37 M HA -0.142 4.338 4.480 0.000 0.000 0.261 37 M C 2.208 178.533 176.300 0.042 0.000 1.067 37 M CA 2.049 57.374 55.300 0.043 0.000 1.116 37 M CB -0.542 32.094 32.600 0.061 0.000 1.348 37 M HN 0.292 nan 8.290 nan 0.000 0.407 38 I N -0.028 120.560 120.570 0.031 0.000 2.142 38 I HA -0.221 3.949 4.170 0.000 0.000 0.240 38 I C 2.269 178.412 176.117 0.043 0.000 1.078 38 I CA 1.551 62.870 61.300 0.031 0.000 1.343 38 I CB -0.481 37.528 38.000 0.014 0.000 1.046 38 I HN 0.263 nan 8.210 nan 0.000 0.405 39 A N -0.653 122.190 122.820 0.038 0.000 2.469 39 A HA 0.192 4.512 4.320 0.000 0.000 0.245 39 A C 1.367 178.982 177.584 0.052 0.000 1.221 39 A CA -0.092 51.976 52.037 0.052 0.000 0.946 39 A CB 0.071 19.096 19.000 0.042 0.000 1.049 39 A HN 0.362 nan 8.150 nan 0.000 0.529 40 E N -0.251 119.973 120.200 0.040 0.000 2.660 40 E HA 0.292 4.642 4.350 0.000 0.000 0.216 40 E C -0.782 175.842 176.600 0.040 0.000 0.986 40 E CA -0.142 56.278 56.400 0.034 0.000 1.037 40 E CB 0.689 30.399 29.700 0.018 0.000 1.041 40 E HN 0.513 nan 8.360 nan 0.000 0.480 41 I N 3.136 123.736 120.570 0.049 0.000 2.312 41 I HA 0.203 4.373 4.170 0.000 0.000 0.291 41 I C -2.313 173.834 176.117 0.050 0.000 1.031 41 I CA -2.322 59.006 61.300 0.046 0.000 1.293 41 I CB 0.687 38.715 38.000 0.047 0.000 1.403 41 I HN -0.296 nan 8.210 nan 0.000 0.484 42 P HA 0.074 nan 4.420 nan 0.000 0.264 42 P C -0.386 176.922 177.300 0.013 0.000 1.193 42 P CA 0.446 63.535 63.100 -0.018 0.000 0.763 42 P CB 0.713 32.370 31.700 -0.071 0.000 0.810 43 T N 2.426 117.024 114.554 0.072 0.000 2.551 43 T HA 0.694 5.044 4.350 0.000 0.000 0.249 43 T C -0.867 173.945 174.700 0.187 0.000 0.851 43 T CA -0.537 61.651 62.100 0.147 0.000 1.149 43 T CB 0.529 69.539 68.868 0.237 0.000 1.456 43 T HN 0.260 nan 8.240 nan 0.000 0.514 44 L N -0.057 121.301 121.223 0.226 0.000 2.505 44 L HA 0.801 5.141 4.340 0.000 0.000 0.259 44 L C -1.881 175.063 176.870 0.124 0.000 0.952 44 L CA -0.353 54.613 54.840 0.211 0.000 0.840 44 L CB 1.615 43.723 42.059 0.081 0.000 1.358 44 L HN 0.932 nan 8.230 nan 0.000 0.409 45 A N 3.841 126.724 122.820 0.105 0.000 2.566 45 A HA 0.610 4.931 4.320 0.000 0.000 0.290 45 A C -1.372 176.171 177.584 -0.069 0.000 1.071 45 A CA -0.692 51.281 52.037 -0.107 0.000 0.658 45 A CB 0.826 19.573 19.000 -0.423 0.000 1.285 45 A HN 0.626 nan 8.150 nan 0.000 0.427 46 I N 0.777 121.279 120.570 -0.113 0.000 2.618 46 I HA 0.154 4.324 4.170 0.000 0.000 0.284 46 I C 0.435 176.509 176.117 -0.071 0.000 1.146 46 I CA 0.862 62.120 61.300 -0.070 0.000 1.425 46 I CB 0.754 38.711 38.000 -0.070 0.000 1.383 46 I HN 0.843 nan 8.210 nan 0.000 0.562 47 D N 2.863 123.268 120.400 0.008 0.000 2.538 47 D HA 0.117 4.757 4.640 0.000 0.000 0.241 47 D C -0.370 175.962 176.300 0.053 0.000 1.297 47 D CA 0.129 54.170 54.000 0.068 0.000 0.804 47 D CB 0.695 41.641 40.800 0.245 0.000 1.122 47 D HN 0.354 nan 8.370 nan 0.000 0.519 48 S N 0.134 115.841 115.700 0.012 0.000 2.653 48 S HA 0.429 4.899 4.470 0.000 0.000 0.268 48 S C -1.639 172.956 174.600 -0.007 0.000 1.153 48 S CA -0.548 57.655 58.200 0.004 0.000 1.036 48 S CB 0.845 64.035 63.200 -0.015 0.000 1.103 48 S HN -0.063 nan 8.310 nan 0.000 0.466 49 V N 4.624 124.540 119.914 0.004 0.000 2.417 49 V HA 0.512 4.632 4.120 0.000 0.000 0.291 49 V C 0.299 176.398 176.094 0.007 0.000 1.024 49 V CA -0.552 61.749 62.300 0.002 0.000 0.861 49 V CB 1.727 33.555 31.823 0.008 0.000 0.985 49 V HN 0.890 nan 8.190 nan 0.000 0.436 50 E N 3.048 123.251 120.200 0.005 0.000 2.698 50 E HA 0.268 4.618 4.350 0.000 0.000 0.242 50 E C -0.467 176.136 176.600 0.005 0.000 1.243 50 E CA -0.353 56.052 56.400 0.009 0.000 1.483 50 E CB 1.002 30.711 29.700 0.015 0.000 1.495 50 E HN 0.621 nan 8.360 nan 0.000 0.440 51 V N 2.421 122.336 119.914 0.003 0.000 2.703 51 V HA -0.205 3.915 4.120 0.000 0.000 0.300 51 V C 1.460 177.550 176.094 -0.007 0.000 1.063 51 V CA 1.278 63.576 62.300 -0.004 0.000 1.240 51 V CB 0.237 32.059 31.823 -0.001 0.000 0.845 51 V HN 0.633 nan 8.190 nan 0.000 0.476 52 E N 2.997 123.189 120.200 -0.014 0.000 2.244 52 E HA 0.064 4.414 4.350 0.000 0.000 0.196 52 E C 0.261 176.844 176.600 -0.028 0.000 0.939 52 E CA 0.768 57.158 56.400 -0.016 0.000 0.884 52 E CB 0.728 30.419 29.700 -0.016 0.000 0.850 52 E HN 0.771 nan 8.360 nan 0.000 0.481 53 T N 0.239 114.770 114.554 -0.039 0.000 3.041 53 T HA 0.351 4.701 4.350 0.000 0.000 0.321 53 T C -1.571 173.093 174.700 -0.060 0.000 1.184 53 T CA -0.837 61.230 62.100 -0.055 0.000 1.050 53 T CB 1.524 70.344 68.868 -0.080 0.000 1.159 53 T HN 0.156 nan 8.240 nan 0.000 0.469 54 N N 0.369 119.036 118.700 -0.055 0.000 2.455 54 N HA 0.452 5.192 4.740 0.000 0.000 0.285 54 N C -0.353 175.127 175.510 -0.049 0.000 1.080 54 N CA -0.588 52.431 53.050 -0.052 0.000 0.932 54 N CB 1.598 40.066 38.487 -0.032 0.000 1.610 54 N HN 0.426 nan 8.380 nan 0.000 0.493 55 T N 0.505 115.025 114.554 -0.057 0.000 3.111 55 T HA 0.185 4.536 4.350 0.000 0.000 0.284 55 T C 0.074 174.752 174.700 -0.036 0.000 0.983 55 T CA -0.063 62.010 62.100 -0.045 0.000 0.900 55 T CB -0.037 68.799 68.868 -0.054 0.000 1.132 55 T HN 0.556 nan 8.240 nan 0.000 0.531 56 T N 1.642 116.171 114.554 -0.042 0.000 2.766 56 T HA 0.194 4.544 4.350 0.000 0.000 0.295 56 T C 1.756 176.436 174.700 -0.033 0.000 1.024 56 T CA -0.485 61.586 62.100 -0.047 0.000 1.018 56 T CB 1.109 69.934 68.868 -0.073 0.000 1.002 56 T HN -0.059 nan 8.240 nan 0.000 0.532 57 V N 0.018 119.909 119.914 -0.039 0.000 3.129 57 V HA 0.062 4.182 4.120 0.000 0.000 0.259 57 V C 0.879 176.970 176.094 -0.005 0.000 1.116 57 V CA 0.641 62.931 62.300 -0.016 0.000 1.127 57 V CB -0.721 31.091 31.823 -0.019 0.000 0.742 57 V HN 0.577 nan 8.190 nan 0.000 0.474 58 L N 1.639 122.823 121.223 -0.064 0.000 2.319 58 L HA 0.527 4.867 4.340 0.000 0.000 0.280 58 L C 0.578 177.477 176.870 0.047 0.000 1.099 58 L CA 0.306 55.094 54.840 -0.087 0.000 0.828 58 L CB 0.615 42.458 42.059 -0.359 0.000 1.150 58 L HN 0.250 nan 8.230 nan 0.000 0.442 59 A N 3.027 125.963 122.820 0.194 0.000 2.351 59 A HA 0.216 4.536 4.320 0.000 0.000 0.257 59 A C 1.099 178.764 177.584 0.135 0.000 1.087 59 A CA -0.495 51.623 52.037 0.135 0.000 0.798 59 A CB 0.290 19.366 19.000 0.126 0.000 1.033 59 A HN 0.830 nan 8.150 nan 0.000 0.488 60 D N 1.299 121.743 120.400 0.073 0.000 2.472 60 D HA -0.291 4.349 4.640 0.000 0.000 0.194 60 D C 1.794 178.147 176.300 0.089 0.000 1.023 60 D CA 2.229 56.264 54.000 0.058 0.000 0.869 60 D CB -0.367 40.454 40.800 0.035 0.000 0.997 60 D HN 0.856 nan 8.370 nan 0.000 0.463 61 E N 0.635 120.888 120.200 0.089 0.000 2.209 61 E HA -0.198 4.152 4.350 0.000 0.000 0.196 61 E C 2.354 179.062 176.600 0.181 0.000 0.993 61 E CA 0.576 57.032 56.400 0.093 0.000 0.819 61 E CB -0.976 28.747 29.700 0.038 0.000 0.745 61 E HN 0.519 nan 8.360 nan 0.000 0.477 62 F N 1.577 121.542 119.950 0.025 0.000 2.031 62 F HA -0.188 4.339 4.527 0.000 0.000 0.295 62 F C 2.471 178.302 175.800 0.051 0.000 1.133 62 F CA 1.196 59.222 58.000 0.043 0.000 1.188 62 F CB -0.030 38.982 39.000 0.020 0.000 0.974 62 F HN -0.126 nan 8.300 nan 0.000 0.473 63 I N 0.623 121.326 120.570 0.223 0.000 2.151 63 I HA -0.384 3.786 4.170 0.000 0.000 0.243 63 I C 2.768 178.934 176.117 0.082 0.000 1.080 63 I CA 1.245 62.572 61.300 0.045 0.000 1.339 63 I CB -1.026 36.966 38.000 -0.013 0.000 1.039 63 I HN 0.254 nan 8.210 nan 0.000 0.409 64 A N 0.063 122.947 122.820 0.105 0.000 1.927 64 A HA -0.337 3.983 4.320 0.000 0.000 0.220 64 A C 2.326 179.987 177.584 0.128 0.000 1.185 64 A CA 2.306 54.395 52.037 0.088 0.000 0.639 64 A CB -1.345 17.704 19.000 0.081 0.000 0.820 64 A HN 0.631 nan 8.150 nan 0.000 0.451 65 H N -0.377 118.736 119.070 0.072 0.000 2.321 65 H HA -0.116 4.440 4.556 0.000 0.000 0.300 65 H C 2.404 177.756 175.328 0.040 0.000 1.087 65 H CA 1.446 57.532 56.048 0.064 0.000 1.319 65 H CB -0.043 29.773 29.762 0.090 0.000 1.379 65 H HN 0.488 nan 8.280 nan 0.000 0.501 66 R N 0.579 121.066 120.500 -0.023 0.000 2.097 66 R HA -0.163 4.177 4.340 0.000 0.000 0.236 66 R C 2.668 178.882 176.300 -0.144 0.000 1.135 66 R CA 1.602 57.608 56.100 -0.157 0.000 0.934 66 R CB -0.693 29.564 30.300 -0.072 0.000 0.846 66 R HN 0.370 nan 8.270 nan 0.000 0.431 67 L N 0.487 121.665 121.223 -0.075 0.000 2.197 67 L HA -0.182 4.158 4.340 0.000 0.000 0.215 67 L C 2.493 179.298 176.870 -0.107 0.000 1.095 67 L CA 1.533 56.329 54.840 -0.074 0.000 0.764 67 L CB -1.084 40.949 42.059 -0.042 0.000 0.897 67 L HN 0.456 nan 8.230 nan 0.000 0.436 68 G N 0.009 108.733 108.800 -0.127 0.000 2.396 68 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 68 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 68 G C 1.496 176.240 174.900 -0.259 0.000 1.166 68 G CA 0.143 45.129 45.100 -0.190 0.000 0.793 68 G HN 0.166 nan 8.290 nan 0.000 0.533 69 L N 1.030 122.095 121.223 -0.263 0.000 2.201 69 L HA 0.178 4.518 4.340 0.000 0.000 0.212 69 L C 1.424 178.191 176.870 -0.171 0.000 1.105 69 L CA 0.327 55.019 54.840 -0.246 0.000 0.775 69 L CB -0.436 41.464 42.059 -0.265 0.000 0.913 69 L HN 0.132 nan 8.230 nan 0.000 0.440 70 I N 3.501 123.986 120.570 -0.142 0.000 3.051 70 I HA -0.053 4.117 4.170 0.000 0.000 0.290 70 I C -1.588 174.479 176.117 -0.083 0.000 1.166 70 I CA -1.110 60.135 61.300 -0.092 0.000 1.479 70 I CB -0.561 37.396 38.000 -0.072 0.000 1.505 70 I HN 0.061 nan 8.210 nan 0.000 0.654 71 P HA 0.011 nan 4.420 nan 0.000 0.263 71 P C -0.687 176.598 177.300 -0.025 0.000 1.175 71 P CA 0.366 63.437 63.100 -0.049 0.000 0.761 71 P CB 0.897 32.580 31.700 -0.029 0.000 0.794 72 L N 1.526 122.738 121.223 -0.019 0.000 2.303 72 L HA 0.416 4.756 4.340 0.000 0.000 0.266 72 L C 0.564 177.448 176.870 0.024 0.000 1.011 72 L CA -1.187 53.653 54.840 0.001 0.000 0.818 72 L CB 1.328 43.377 42.059 -0.017 0.000 1.326 72 L HN 0.259 nan 8.230 nan 0.000 0.435 73 Q N 1.053 120.879 119.800 0.043 0.000 2.364 73 Q HA 0.393 4.733 4.340 0.000 0.000 0.267 73 Q C -0.896 175.127 176.000 0.038 0.000 0.999 73 Q CA 0.084 55.923 55.803 0.061 0.000 0.886 73 Q CB 1.020 29.833 28.738 0.125 0.000 1.243 73 Q HN 0.556 nan 8.270 nan 0.000 0.415 74 S N 2.949 118.673 115.700 0.039 0.000 2.769 74 S HA 0.230 4.700 4.470 0.000 0.000 0.150 74 S C -0.078 174.537 174.600 0.025 0.000 1.034 74 S CA -0.509 57.709 58.200 0.029 0.000 1.096 74 S CB -0.418 62.803 63.200 0.035 0.000 1.567 74 S HN 0.749 nan 8.310 nan 0.000 0.435 75 M N 1.223 120.838 119.600 0.025 0.000 2.730 75 M HA 0.317 4.797 4.480 0.000 0.000 0.258 75 M C -0.035 176.272 176.300 0.012 0.000 1.279 75 M CA 1.058 56.370 55.300 0.020 0.000 1.183 75 M CB 0.503 33.118 32.600 0.025 0.000 1.291 75 M HN 0.353 nan 8.290 nan 0.000 0.518 76 D N 0.994 121.400 120.400 0.011 0.000 2.336 76 D HA 0.063 4.703 4.640 0.000 0.000 0.228 76 D C 1.623 177.917 176.300 -0.011 0.000 1.120 76 D CA 0.101 54.103 54.000 0.004 0.000 0.839 76 D CB 0.230 41.036 40.800 0.010 0.000 0.932 76 D HN 0.308 nan 8.370 nan 0.000 0.509 77 I N 1.415 121.975 120.570 -0.017 0.000 2.185 77 I HA -0.263 3.907 4.170 0.000 0.000 0.246 77 I C 1.576 177.654 176.117 -0.065 0.000 1.088 77 I CA 1.406 62.678 61.300 -0.047 0.000 1.347 77 I CB -0.512 37.460 38.000 -0.047 0.000 1.041 77 I HN 0.085 nan 8.210 nan 0.000 0.415 78 E N 0.466 120.642 120.200 -0.040 0.000 2.445 78 E HA -0.168 4.182 4.350 0.000 0.000 0.204 78 E C 0.747 177.337 176.600 -0.018 0.000 1.194 78 E CA 0.045 56.426 56.400 -0.030 0.000 0.950 78 E CB -0.248 29.445 29.700 -0.011 0.000 0.976 78 E HN 0.653 nan 8.360 nan 0.000 0.519 79 Q N -0.112 119.675 119.800 -0.022 0.000 2.155 79 Q HA 0.222 4.562 4.340 0.000 0.000 0.278 79 Q C -0.829 175.165 176.000 -0.009 0.000 0.851 79 Q CA -0.317 55.482 55.803 -0.007 0.000 1.052 79 Q CB 0.259 28.998 28.738 0.001 0.000 1.307 79 Q HN 0.024 nan 8.270 nan 0.000 0.403 80 L N 0.995 122.200 121.223 -0.030 0.000 2.518 80 L HA 0.478 4.819 4.340 0.000 0.000 0.262 80 L C -0.879 175.957 176.870 -0.057 0.000 0.982 80 L CA -0.142 54.679 54.840 -0.031 0.000 0.873 80 L CB 1.800 43.834 42.059 -0.042 0.000 1.198 80 L HN 0.223 nan 8.230 nan 0.000 0.427 81 E N 2.997 123.199 120.200 0.003 0.000 2.418 81 E HA 0.062 4.412 4.350 0.000 0.000 0.261 81 E C -1.074 175.555 176.600 0.049 0.000 1.070 81 E CA 0.151 56.579 56.400 0.047 0.000 0.931 81 E CB 0.456 30.217 29.700 0.103 0.000 0.954 81 E HN 0.442 nan 8.360 nan 0.000 0.439 82 Y N 1.415 121.710 120.300 -0.008 0.000 2.465 82 Y HA -0.064 4.486 4.550 0.000 0.000 0.331 82 Y C 1.639 177.531 175.900 -0.013 0.000 1.102 82 Y CA 0.126 58.210 58.100 -0.028 0.000 1.358 82 Y CB 0.729 39.151 38.460 -0.063 0.000 1.213 82 Y HN 0.542 nan 8.280 nan 0.000 0.525 83 S N 2.592 118.384 115.700 0.154 0.000 2.408 83 S HA -0.377 4.093 4.470 0.000 0.000 0.241 83 S C 1.908 176.548 174.600 0.067 0.000 1.080 83 S CA 2.188 60.454 58.200 0.110 0.000 1.109 83 S CB -0.415 62.849 63.200 0.107 0.000 0.966 83 S HN 0.829 nan 8.310 nan 0.000 0.449 84 R N 1.185 121.715 120.500 0.049 0.000 2.397 84 R HA -0.014 4.326 4.340 0.000 0.000 0.213 84 R C 0.639 176.900 176.300 -0.066 0.000 1.102 84 R CA 1.613 57.698 56.100 -0.025 0.000 1.040 84 R CB -0.254 30.006 30.300 -0.067 0.000 0.844 84 R HN 0.314 nan 8.270 nan 0.000 0.478 85 D N -0.426 119.958 120.400 -0.026 0.000 2.469 85 D HA 0.028 4.668 4.640 0.000 0.000 0.240 85 D C -0.080 176.167 176.300 -0.088 0.000 1.087 85 D CA -0.026 53.931 54.000 -0.073 0.000 0.876 85 D CB 0.158 40.965 40.800 0.012 0.000 1.160 85 D HN 0.191 nan 8.370 nan 0.000 0.497 86 C N 1.960 121.276 119.300 0.026 0.000 2.629 86 C HA 0.090 4.550 4.460 0.000 0.000 0.410 86 C C 1.551 176.592 174.990 0.086 0.000 1.339 86 C CA -0.377 58.717 59.018 0.128 0.000 1.810 86 C CB -1.501 26.318 27.740 0.132 0.000 2.549 86 C HN 0.110 nan 8.230 nan 0.000 0.589 87 F N 4.018 123.979 119.950 0.019 0.000 2.724 87 F HA 0.053 4.580 4.527 0.000 0.000 0.297 87 F C 1.867 177.670 175.800 0.006 0.000 1.200 87 F CA 0.148 58.155 58.000 0.011 0.000 1.468 87 F CB -1.277 37.727 39.000 0.007 0.000 1.116 87 F HN 0.753 nan 8.300 nan 0.000 0.599 88 C N 0.209 119.599 119.300 0.149 0.000 2.369 88 C HA 0.342 4.802 4.460 0.000 0.000 0.358 88 C C 0.688 175.700 174.990 0.037 0.000 1.274 88 C CA -1.452 57.613 59.018 0.078 0.000 1.935 88 C CB 0.123 27.891 27.740 0.047 0.000 2.431 88 C HN 0.553 nan 8.230 nan 0.000 0.545 89 E N 3.336 123.548 120.200 0.021 0.000 2.562 89 E HA -0.026 4.324 4.350 0.000 0.000 0.241 89 E C 0.660 177.259 176.600 -0.002 0.000 1.136 89 E CA 1.327 57.732 56.400 0.008 0.000 0.952 89 E CB -0.046 29.655 29.700 0.003 0.000 0.975 89 E HN 0.958 nan 8.360 nan 0.000 0.494 90 D N 2.835 123.251 120.400 0.028 0.000 3.773 90 D HA -0.277 4.363 4.640 0.000 0.000 0.209 90 D C -0.695 175.704 176.300 0.166 0.000 1.054 90 D CA 2.547 56.594 54.000 0.079 0.000 2.299 90 D CB -1.054 39.790 40.800 0.072 0.000 1.196 90 D HN 0.964 nan 8.370 nan 0.000 0.473 91 H N -1.368 117.722 119.070 0.034 0.000 3.020 91 H HA 0.555 5.111 4.556 0.000 0.000 0.303 91 H C -0.513 174.838 175.328 0.037 0.000 1.332 91 H CA -0.475 55.596 56.048 0.039 0.000 1.282 91 H CB 0.531 30.317 29.762 0.040 0.000 1.928 91 H HN 0.674 nan 8.280 nan 0.000 0.519 92 C N 0.565 119.931 119.300 0.109 0.000 3.335 92 C HA 0.499 4.959 4.460 0.000 0.000 0.356 92 C C 0.859 175.928 174.990 0.131 0.000 1.570 92 C CA -0.284 58.765 59.018 0.053 0.000 1.271 92 C CB 1.363 29.112 27.740 0.015 0.000 1.873 92 C HN 0.957 nan 8.230 nan 0.000 0.439 93 D N 0.034 120.482 120.400 0.080 0.000 2.221 93 D HA -0.132 4.508 4.640 0.000 0.000 0.204 93 D C 1.412 177.747 176.300 0.058 0.000 0.982 93 D CA 1.425 55.466 54.000 0.068 0.000 0.857 93 D CB -0.163 40.663 40.800 0.042 0.000 0.934 93 D HN 0.625 nan 8.370 nan 0.000 0.475 94 K N 0.320 120.756 120.400 0.059 0.000 2.569 94 K HA -0.021 4.299 4.320 0.000 0.000 0.193 94 K C 0.987 177.625 176.600 0.063 0.000 1.026 94 K CA 0.255 56.575 56.287 0.055 0.000 1.093 94 K CB -0.044 32.490 32.500 0.058 0.000 0.849 94 K HN 0.313 nan 8.250 nan 0.000 0.509 95 C N -3.574 115.769 119.300 0.072 0.000 4.635 95 C HA 0.284 4.745 4.460 0.000 0.000 0.400 95 C C -0.093 174.934 174.990 0.060 0.000 1.766 95 C CA -0.187 58.872 59.018 0.068 0.000 1.939 95 C CB -0.222 27.578 27.740 0.100 0.000 3.009 95 C HN 0.173 nan 8.230 nan 0.000 0.621 96 S N 0.057 115.801 115.700 0.074 0.000 2.570 96 S HA 0.789 5.259 4.470 0.000 0.000 0.270 96 S C -1.353 173.268 174.600 0.035 0.000 1.149 96 S CA -0.390 57.839 58.200 0.048 0.000 0.837 96 S CB 1.556 64.776 63.200 0.033 0.000 1.124 96 S HN 0.603 nan 8.310 nan 0.000 0.465 97 V N 1.633 121.545 119.914 -0.002 0.000 2.581 97 V HA 0.657 4.777 4.120 0.000 0.000 0.303 97 V C -0.231 175.846 176.094 -0.029 0.000 1.041 97 V CA -0.592 61.697 62.300 -0.018 0.000 0.907 97 V CB 1.669 33.465 31.823 -0.046 0.000 0.994 97 V HN 0.865 nan 8.190 nan 0.000 0.442 98 V N 4.900 124.804 119.914 -0.016 0.000 2.850 98 V HA 0.615 4.735 4.120 0.000 0.000 0.315 98 V C -0.402 175.679 176.094 -0.022 0.000 1.064 98 V CA -0.660 61.632 62.300 -0.014 0.000 0.979 98 V CB 1.954 33.790 31.823 0.021 0.000 1.039 98 V HN 0.504 nan 8.190 nan 0.000 0.452 99 L N 1.363 122.575 121.223 -0.018 0.000 2.415 99 L HA 0.715 5.055 4.340 0.000 0.000 0.256 99 L C -0.349 176.518 176.870 -0.005 0.000 1.010 99 L CA -0.205 54.626 54.840 -0.016 0.000 0.826 99 L CB 2.687 44.732 42.059 -0.023 0.000 1.405 99 L HN 0.747 nan 8.230 nan 0.000 0.410 100 T N 1.741 116.296 114.554 0.001 0.000 2.906 100 T HA 0.776 5.126 4.350 0.000 0.000 0.295 100 T C -1.480 173.224 174.700 0.006 0.000 1.075 100 T CA -0.508 61.595 62.100 0.005 0.000 1.005 100 T CB 2.636 71.511 68.868 0.011 0.000 1.136 100 T HN 0.309 nan 8.240 nan 0.000 0.498 101 L N 1.819 123.044 121.223 0.003 0.000 2.482 101 L HA 0.580 4.920 4.340 0.000 0.000 0.263 101 L C -1.636 175.234 176.870 0.001 0.000 0.957 101 L CA -0.185 54.657 54.840 0.003 0.000 0.836 101 L CB 2.120 44.176 42.059 -0.006 0.000 1.324 101 L HN 0.700 nan 8.230 nan 0.000 0.406 102 Q N 3.319 123.125 119.800 0.011 0.000 2.281 102 Q HA 0.863 5.203 4.340 0.000 0.000 0.263 102 Q C -1.582 174.436 176.000 0.030 0.000 0.989 102 Q CA -0.753 55.057 55.803 0.011 0.000 0.852 102 Q CB 2.480 31.231 28.738 0.023 0.000 1.337 102 Q HN 0.806 nan 8.270 nan 0.000 0.418 103 A N 2.677 125.508 122.820 0.019 0.000 2.449 103 A HA 0.891 5.211 4.320 0.000 0.000 0.302 103 A C -1.951 175.683 177.584 0.082 0.000 1.048 103 A CA -0.467 51.603 52.037 0.055 0.000 0.708 103 A CB 1.345 20.359 19.000 0.023 0.000 1.274 103 A HN 0.698 nan 8.150 nan 0.000 0.410 104 F N 1.035 120.986 119.950 0.001 0.000 2.581 104 F HA 0.550 5.077 4.527 0.000 0.000 0.311 104 F C 0.847 176.647 175.800 0.000 0.000 1.113 104 F CA -0.783 57.217 58.000 0.000 0.000 0.935 104 F CB 2.014 41.016 39.000 0.003 0.000 1.232 104 F HN 0.790 nan 8.300 nan 0.000 0.445 105 G N 3.683 112.813 108.800 0.551 0.000 2.852 105 G HA2 0.096 4.056 3.960 0.000 0.000 0.280 105 G HA3 0.096 4.056 3.960 0.000 0.000 0.280 105 G C 0.226 175.185 174.900 0.098 0.000 0.731 105 G CA 0.041 45.286 45.100 0.243 0.000 2.037 105 G HN 0.790 nan 8.290 nan 0.000 0.560 106 E N 1.553 121.766 120.200 0.021 0.000 2.022 106 E HA -0.030 4.321 4.350 0.000 0.000 0.190 106 E C 2.061 178.640 176.600 -0.035 0.000 0.973 106 E CA 0.698 57.050 56.400 -0.080 0.000 0.816 106 E CB -0.029 29.625 29.700 -0.078 0.000 0.781 106 E HN 0.449 nan 8.360 nan 0.000 0.456 107 S N 1.220 116.916 115.700 -0.006 0.000 2.596 107 S HA -0.093 4.378 4.470 0.000 0.000 0.298 107 S C 0.754 175.357 174.600 0.004 0.000 1.255 107 S CA 0.061 58.262 58.200 0.000 0.000 1.083 107 S CB 0.719 63.928 63.200 0.014 0.000 0.837 107 S HN 0.301 nan 8.310 nan 0.000 0.499 108 E N 2.224 122.423 120.200 -0.002 0.000 2.527 108 E HA -0.063 4.287 4.350 0.000 0.000 0.204 108 E C -0.141 176.463 176.600 0.007 0.000 1.132 108 E CA 0.437 56.837 56.400 0.001 0.000 0.905 108 E CB -0.184 29.513 29.700 -0.004 0.000 0.875 108 E HN 0.822 nan 8.360 nan 0.000 0.548 109 S N -0.509 115.197 115.700 0.010 0.000 2.461 109 S HA 0.148 4.619 4.470 0.000 0.000 0.216 109 S C -0.518 174.092 174.600 0.016 0.000 1.201 109 S CA -0.785 57.422 58.200 0.012 0.000 1.171 109 S CB 1.095 64.301 63.200 0.010 0.000 1.169 109 S HN 0.008 nan 8.310 nan 0.000 0.456 110 T N 2.769 117.332 114.554 0.015 0.000 0.766 110 T HA -0.150 4.200 4.350 0.000 0.000 0.748 110 T C 0.078 174.792 174.700 0.023 0.000 0.989 110 T CA 1.246 63.354 62.100 0.013 0.000 3.951 110 T CB -0.970 67.902 68.868 0.006 0.000 2.231 110 T HN 0.865 nan 8.240 nan 0.000 0.384 111 T N 6.135 120.704 114.554 0.025 0.000 2.795 111 T HA 0.381 4.731 4.350 0.000 0.000 0.282 111 T C 0.634 175.345 174.700 0.018 0.000 0.980 111 T CA -0.788 61.337 62.100 0.041 0.000 1.012 111 T CB 0.811 69.712 68.868 0.055 0.000 0.936 111 T HN 0.565 nan 8.240 nan 0.000 0.457 112 N N 1.173 119.903 118.700 0.050 0.000 2.487 112 N HA 0.530 5.270 4.740 0.000 0.000 0.292 112 N C -1.068 174.400 175.510 -0.071 0.000 1.108 112 N CA -0.787 52.216 53.050 -0.077 0.000 0.956 112 N CB 1.543 39.964 38.487 -0.110 0.000 1.176 112 N HN 0.237 nan 8.380 nan 0.000 0.484 113 V N 2.974 122.728 119.914 -0.266 0.000 2.326 113 V HA 0.294 4.414 4.120 0.000 0.000 0.281 113 V C -1.074 174.864 176.094 -0.260 0.000 1.015 113 V CA -0.596 61.623 62.300 -0.135 0.000 0.823 113 V CB -0.416 31.346 31.823 -0.103 0.000 1.009 113 V HN 0.549 nan 8.190 nan 0.000 0.436 114 Y N 1.767 122.056 120.300 -0.019 0.000 2.496 114 Y HA 0.296 4.846 4.550 0.000 0.000 0.331 114 Y C 1.781 177.670 175.900 -0.018 0.000 1.140 114 Y CA -0.480 57.608 58.100 -0.021 0.000 1.166 114 Y CB 1.601 40.052 38.460 -0.015 0.000 1.249 114 Y HN 0.636 nan 8.280 nan 0.000 0.479 115 S N 0.367 116.148 115.700 0.135 0.000 2.488 115 S HA -0.272 4.198 4.470 0.000 0.000 0.246 115 S C 1.537 176.182 174.600 0.075 0.000 0.992 115 S CA 1.597 59.838 58.200 0.068 0.000 0.963 115 S CB -0.539 62.686 63.200 0.042 0.000 0.754 115 S HN 0.836 nan 8.310 nan 0.000 0.519 116 K N 1.437 121.899 120.400 0.103 0.000 2.103 116 K HA -0.058 4.262 4.320 0.000 0.000 0.204 116 K C 0.996 177.634 176.600 0.064 0.000 1.052 116 K CA 1.384 57.711 56.287 0.067 0.000 0.945 116 K CB -0.507 32.014 32.500 0.034 0.000 0.722 116 K HN 0.250 nan 8.250 nan 0.000 0.443 117 D N 1.558 122.007 120.400 0.081 0.000 2.411 117 D HA -0.056 4.584 4.640 0.000 0.000 0.226 117 D C 0.258 176.586 176.300 0.046 0.000 0.988 117 D CA 0.639 54.678 54.000 0.065 0.000 0.938 117 D CB -0.071 40.775 40.800 0.076 0.000 0.883 117 D HN 0.310 nan 8.370 nan 0.000 0.525 118 L N 1.249 122.498 121.223 0.043 0.000 2.331 118 L HA 0.163 4.503 4.340 0.000 0.000 0.278 118 L C 0.024 176.916 176.870 0.036 0.000 1.106 118 L CA -0.457 54.401 54.840 0.030 0.000 0.824 118 L CB 1.525 43.597 42.059 0.021 0.000 1.142 118 L HN -0.278 nan 8.230 nan 0.000 0.443 119 V N 4.616 124.545 119.914 0.026 0.000 2.357 119 V HA 0.358 4.478 4.120 0.000 0.000 0.284 119 V C 0.369 176.472 176.094 0.014 0.000 1.018 119 V CA -0.599 61.719 62.300 0.029 0.000 0.841 119 V CB 1.408 33.247 31.823 0.028 0.000 0.991 119 V HN 0.515 nan 8.190 nan 0.000 0.437 120 I N 4.140 124.715 120.570 0.008 0.000 2.648 120 I HA 0.086 4.256 4.170 0.000 0.000 0.284 120 I C 0.849 176.967 176.117 0.001 0.000 1.153 120 I CA 0.364 61.652 61.300 -0.021 0.000 1.426 120 I CB 1.394 39.355 38.000 -0.065 0.000 1.381 120 I HN 0.449 nan 8.210 nan 0.000 0.571 121 V N 3.582 123.497 119.914 0.002 0.000 3.502 121 V HA 0.024 4.144 4.120 0.000 0.000 0.288 121 V C 0.656 176.761 176.094 0.019 0.000 1.461 121 V CA 0.059 62.368 62.300 0.015 0.000 1.029 121 V CB 0.311 32.146 31.823 0.019 0.000 0.843 121 V HN 0.836 nan 8.190 nan 0.000 0.438 122 S N 0.704 116.413 115.700 0.015 0.000 2.646 122 S HA 0.425 4.895 4.470 0.000 0.000 0.276 122 S C -0.201 174.408 174.600 0.016 0.000 1.222 122 S CA -0.432 57.783 58.200 0.025 0.000 1.014 122 S CB 1.301 64.524 63.200 0.038 0.000 0.991 122 S HN 0.355 nan 8.310 nan 0.000 0.533 123 N N 0.605 119.317 118.700 0.020 0.000 2.452 123 N HA 0.090 4.830 4.740 0.000 0.000 0.266 123 N C 0.291 175.808 175.510 0.012 0.000 1.175 123 N CA -0.139 52.922 53.050 0.017 0.000 0.945 123 N CB -0.089 38.409 38.487 0.019 0.000 1.063 123 N HN 0.701 nan 8.380 nan 0.000 0.472 124 L N 3.314 124.542 121.223 0.009 0.000 2.622 124 L HA 0.057 4.398 4.340 0.000 0.000 0.233 124 L C 0.801 177.679 176.870 0.013 0.000 1.156 124 L CA 0.008 54.849 54.840 0.003 0.000 0.866 124 L CB -0.263 41.798 42.059 0.004 0.000 0.980 124 L HN 0.718 nan 8.230 nan 0.000 0.448 125 M N 0.357 119.967 119.600 0.017 0.000 2.545 125 M HA -0.200 4.280 4.480 0.000 0.000 0.192 125 M C 0.931 177.242 176.300 0.019 0.000 0.512 125 M CA 1.098 56.408 55.300 0.017 0.000 0.508 125 M CB -2.547 30.062 32.600 0.016 0.000 1.844 125 M HN 0.490 nan 8.290 nan 0.000 0.756 126 G N 2.182 110.997 108.800 0.025 0.000 2.331 126 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 126 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 126 G C 0.024 174.942 174.900 0.029 0.000 0.879 126 G CA 0.613 45.730 45.100 0.029 0.000 1.287 126 G HN 1.066 nan 8.290 nan 0.000 0.383 127 R N -0.211 120.311 120.500 0.037 0.000 2.725 127 R HA 0.348 4.688 4.340 0.000 0.000 0.254 127 R C -0.902 175.431 176.300 0.055 0.000 1.076 127 R CA -1.266 54.855 56.100 0.035 0.000 0.940 127 R CB 0.529 30.842 30.300 0.021 0.000 1.260 127 R HN 0.092 nan 8.270 nan 0.000 0.466 128 N N 2.382 121.118 118.700 0.060 0.000 2.427 128 N HA 0.310 5.050 4.740 0.000 0.000 0.269 128 N C -0.756 174.797 175.510 0.071 0.000 1.235 128 N CA 0.547 53.652 53.050 0.092 0.000 0.934 128 N CB 0.214 38.742 38.487 0.067 0.000 1.121 128 N HN 0.568 nan 8.380 nan 0.000 0.480 129 I N -0.027 120.590 120.570 0.078 0.000 2.721 129 I HA 0.138 4.308 4.170 0.000 0.000 0.292 129 I C 0.368 176.424 176.117 -0.102 0.000 1.674 129 I CA -0.565 60.738 61.300 0.005 0.000 0.993 129 I CB 1.474 39.468 38.000 -0.011 0.000 1.448 129 I HN 0.555 nan 8.210 nan 0.000 0.500 130 G N 3.712 112.463 108.800 -0.082 0.000 2.249 130 G HA2 -0.222 3.739 3.960 0.000 0.000 0.273 130 G HA3 -0.222 3.739 3.960 0.000 0.000 0.273 130 G C -0.240 174.521 174.900 -0.232 0.000 1.036 130 G CA 0.103 45.118 45.100 -0.141 0.000 0.824 130 G HN 0.647 nan 8.290 nan 0.000 0.504 131 H N -0.323 118.749 119.070 0.004 0.000 2.551 131 H HA 0.304 4.860 4.556 0.000 0.000 0.321 131 H C -2.207 173.121 175.328 0.000 0.000 1.028 131 H CA -2.254 53.796 56.048 0.003 0.000 1.215 131 H CB 1.686 31.451 29.762 0.004 0.000 1.414 131 H HN -0.033 nan 8.280 nan 0.000 0.480 132 P HA -0.110 nan 4.420 nan 0.000 0.165 132 P C 0.298 177.633 177.300 0.058 0.000 1.190 132 P CA 0.362 63.502 63.100 0.066 0.000 1.111 132 P CB -0.843 30.895 31.700 0.064 0.000 1.648 133 I N 2.005 122.606 120.570 0.052 0.000 3.252 133 I HA -0.191 3.979 4.170 0.000 0.000 0.331 133 I C 0.992 177.122 176.117 0.023 0.000 1.237 133 I CA 1.095 62.416 61.300 0.036 0.000 1.436 133 I CB -0.250 37.767 38.000 0.027 0.000 1.338 133 I HN 0.190 nan 8.210 nan 0.000 0.512 134 I N 7.194 127.774 120.570 0.015 0.000 2.562 134 I HA 0.281 4.451 4.170 0.000 0.000 0.301 134 I C 0.441 176.560 176.117 0.003 0.000 1.003 134 I CA -0.424 60.881 61.300 0.008 0.000 1.127 134 I CB 1.824 39.824 38.000 -0.001 0.000 1.304 134 I HN 0.620 nan 8.210 nan 0.000 0.446 135 Q N 1.122 120.924 119.800 0.003 0.000 1.988 135 Q HA 0.057 4.398 4.340 0.000 0.000 0.202 135 Q C -0.273 175.728 176.000 0.001 0.000 0.760 135 Q CA -0.288 55.517 55.803 0.002 0.000 0.940 135 Q CB 1.088 29.830 28.738 0.007 0.000 1.214 135 Q HN 0.664 nan 8.270 nan 0.000 0.432 136 D N 1.843 122.243 120.400 0.000 0.000 2.449 136 D HA -0.084 4.556 4.640 0.000 0.000 0.236 136 D C 0.768 177.060 176.300 -0.014 0.000 1.149 136 D CA 0.694 54.693 54.000 -0.002 0.000 0.878 136 D CB 1.152 41.951 40.800 -0.003 0.000 1.198 136 D HN 0.035 nan 8.370 nan 0.000 0.446 137 K N 2.639 123.032 120.400 -0.013 0.000 1.971 137 K HA -0.261 4.059 4.320 0.000 0.000 0.221 137 K C 1.620 178.201 176.600 -0.032 0.000 1.050 137 K CA 1.706 57.983 56.287 -0.017 0.000 0.967 137 K CB -0.082 32.410 32.500 -0.013 0.000 0.733 137 K HN 0.369 nan 8.250 nan 0.000 0.445 138 E N -0.905 119.267 120.200 -0.046 0.000 2.026 138 E HA -0.128 4.222 4.350 0.000 0.000 0.206 138 E C 0.870 177.425 176.600 -0.075 0.000 1.028 138 E CA 1.953 58.312 56.400 -0.068 0.000 0.845 138 E CB -0.202 29.436 29.700 -0.103 0.000 0.772 138 E HN 0.710 nan 8.360 nan 0.000 0.462 139 G N -0.867 107.879 108.800 -0.091 0.000 2.398 139 G HA2 -0.090 3.870 3.960 0.000 0.000 0.221 139 G HA3 -0.090 3.870 3.960 0.000 0.000 0.221 139 G C 0.016 174.847 174.900 -0.116 0.000 1.112 139 G CA 0.067 45.119 45.100 -0.079 0.000 0.823 139 G HN 0.111 nan 8.290 nan 0.000 0.487 140 N N 0.553 119.156 118.700 -0.161 0.000 2.606 140 N HA 0.299 5.039 4.740 0.000 0.000 0.208 140 N C 1.251 176.766 175.510 0.009 0.000 1.046 140 N CA 0.862 53.767 53.050 -0.241 0.000 0.891 140 N CB 0.196 38.171 38.487 -0.853 0.000 1.344 140 N HN 1.596 nan 8.380 nan 0.000 0.437 141 G N 2.048 110.879 108.800 0.052 0.000 3.255 141 G HA2 -0.160 3.800 3.960 0.000 0.000 0.673 141 G HA3 -0.160 3.800 3.960 0.000 0.000 0.673 141 G C -0.007 174.984 174.900 0.151 0.000 0.995 141 G CA -0.056 45.100 45.100 0.094 0.000 0.988 141 G HN 0.467 nan 8.290 nan 0.000 0.540 142 V N 2.039 122.017 119.914 0.106 0.000 4.511 142 V HA -0.225 3.895 4.120 0.000 0.000 0.437 142 V C 0.854 176.960 176.094 0.020 0.000 0.684 142 V CA 1.060 63.389 62.300 0.048 0.000 1.739 142 V CB -0.675 31.152 31.823 0.006 0.000 2.089 142 V HN 2.112 nan 8.190 nan 0.000 0.487 143 L N 6.583 127.766 121.223 -0.066 0.000 2.515 143 L HA 0.304 4.644 4.340 0.000 0.000 0.281 143 L C 1.133 177.849 176.870 -0.256 0.000 1.131 143 L CA 0.632 55.274 54.840 -0.329 0.000 0.905 143 L CB 0.222 42.067 42.059 -0.357 0.000 1.246 143 L HN 0.552 nan 8.230 nan 0.000 0.463 144 I N 3.810 124.237 120.570 -0.238 0.000 2.226 144 I HA -0.172 3.998 4.170 0.000 0.000 0.245 144 I C 0.896 176.883 176.117 -0.217 0.000 1.100 144 I CA 1.517 62.708 61.300 -0.182 0.000 1.374 144 I CB -0.105 37.817 38.000 -0.129 0.000 1.057 144 I HN 0.878 nan 8.210 nan 0.000 0.413 145 C N -1.322 117.831 119.300 -0.246 0.000 2.969 145 C HA 0.308 4.769 4.460 0.000 0.000 0.338 145 C C -1.181 173.688 174.990 -0.202 0.000 1.217 145 C CA -1.532 57.349 59.018 -0.228 0.000 1.146 145 C CB 0.657 28.266 27.740 -0.218 0.000 1.366 145 C HN 0.162 nan 8.230 nan 0.000 0.488 146 K N 1.604 121.905 120.400 -0.165 0.000 2.139 146 K HA 0.957 5.278 4.320 0.000 0.000 0.243 146 K C -0.671 175.882 176.600 -0.079 0.000 0.983 146 K CA -0.573 55.644 56.287 -0.116 0.000 0.890 146 K CB 1.519 33.960 32.500 -0.097 0.000 1.090 146 K HN 0.894 nan 8.250 nan 0.000 0.445 147 L N -2.503 118.694 121.223 -0.043 0.000 2.582 147 L HA 0.565 4.905 4.340 0.000 0.000 0.257 147 L C -0.292 176.581 176.870 0.005 0.000 0.974 147 L CA -1.300 53.528 54.840 -0.020 0.000 0.851 147 L CB 1.773 43.824 42.059 -0.015 0.000 1.424 147 L HN 0.512 nan 8.230 nan 0.000 0.412 148 R N 0.695 121.202 120.500 0.012 0.000 1.832 148 R HA 0.378 4.718 4.340 0.000 0.000 0.134 148 R C 1.003 177.331 176.300 0.047 0.000 0.929 148 R CA -0.309 55.805 56.100 0.023 0.000 1.715 148 R CB 0.256 30.566 30.300 0.016 0.000 1.392 148 R HN 0.781 nan 8.270 nan 0.000 0.655 149 K N -0.532 119.895 120.400 0.045 0.000 2.269 149 K HA -0.190 4.130 4.320 0.000 0.000 0.230 149 K C 1.010 177.679 176.600 0.114 0.000 0.812 149 K CA 1.854 58.177 56.287 0.060 0.000 0.996 149 K CB -0.843 31.688 32.500 0.050 0.000 0.541 149 K HN 0.632 nan 8.250 nan 0.000 0.801 150 G N 1.659 110.543 108.800 0.140 0.000 4.649 150 G HA2 0.140 4.100 3.960 0.000 0.000 0.312 150 G HA3 0.140 4.100 3.960 0.000 0.000 0.312 150 G C -0.760 174.221 174.900 0.135 0.000 1.403 150 G CA -0.289 44.972 45.100 0.269 0.000 1.248 150 G HN 0.222 nan 8.290 nan 0.000 0.581 151 Q N 0.811 120.666 119.800 0.092 0.000 2.314 151 Q HA 0.309 4.649 4.340 0.000 0.000 0.259 151 Q C -0.596 175.354 176.000 -0.084 0.000 0.951 151 Q CA -0.275 55.523 55.803 -0.008 0.000 0.909 151 Q CB 2.468 31.207 28.738 0.002 0.000 1.236 151 Q HN 0.602 nan 8.270 nan 0.000 0.444 152 E N 2.489 122.569 120.200 -0.200 0.000 2.232 152 E HA 0.567 4.918 4.350 0.000 0.000 0.264 152 E C -1.572 174.929 176.600 -0.165 0.000 0.973 152 E CA -0.890 55.327 56.400 -0.304 0.000 0.849 152 E CB 1.128 30.539 29.700 -0.482 0.000 1.198 152 E HN 0.341 nan 8.360 nan 0.000 0.407 153 L N 2.813 123.951 121.223 -0.141 0.000 2.666 153 L HA 0.354 4.694 4.340 0.000 0.000 0.258 153 L C -1.813 175.016 176.870 -0.069 0.000 0.991 153 L CA -0.089 54.699 54.840 -0.087 0.000 0.916 153 L CB 1.068 43.088 42.059 -0.066 0.000 1.199 153 L HN 0.407 nan 8.230 nan 0.000 0.439 154 K N 5.518 125.879 120.400 -0.065 0.000 2.367 154 K HA 0.600 4.920 4.320 0.000 0.000 0.263 154 K C -0.534 176.049 176.600 -0.029 0.000 1.000 154 K CA -0.554 55.707 56.287 -0.044 0.000 0.891 154 K CB 1.775 34.247 32.500 -0.047 0.000 1.117 154 K HN 0.531 nan 8.250 nan 0.000 0.443 155 L N 0.654 121.865 121.223 -0.019 0.000 2.694 155 L HA 0.551 4.891 4.340 0.000 0.000 0.198 155 L C -0.086 176.780 176.870 -0.006 0.000 1.903 155 L CA -0.711 54.121 54.840 -0.013 0.000 2.945 155 L CB 0.827 42.878 42.059 -0.014 0.000 2.882 155 L HN 0.535 nan 8.230 nan 0.000 0.702 156 T N -0.118 114.433 114.554 -0.005 0.000 3.488 156 T HA 0.059 4.409 4.350 0.000 0.000 0.379 156 T C -1.128 173.567 174.700 -0.007 0.000 0.898 156 T CA -0.710 61.390 62.100 -0.001 0.000 1.017 156 T CB -0.367 68.506 68.868 0.008 0.000 1.353 156 T HN 0.524 nan 8.240 nan 0.000 0.431 157 C N 2.784 122.075 119.300 -0.015 0.000 2.505 157 C HA 0.985 5.445 4.460 0.000 0.000 0.358 157 C C 0.021 174.982 174.990 -0.048 0.000 1.226 157 C CA -0.703 58.298 59.018 -0.028 0.000 1.900 157 C CB 1.637 29.360 27.740 -0.029 0.000 2.306 157 C HN 0.785 nan 8.230 nan 0.000 0.512 158 V N 1.540 121.413 119.914 -0.069 0.000 2.532 158 V HA 0.614 4.734 4.120 0.000 0.000 0.294 158 V C 0.146 176.199 176.094 -0.069 0.000 1.036 158 V CA -0.243 61.984 62.300 -0.122 0.000 0.876 158 V CB 1.197 32.861 31.823 -0.264 0.000 1.012 158 V HN 1.120 nan 8.190 nan 0.000 0.432 159 A N 5.372 128.166 122.820 -0.044 0.000 2.316 159 A HA 0.866 5.186 4.320 0.000 0.000 0.284 159 A C -0.083 177.527 177.584 0.043 0.000 1.115 159 A CA -0.296 51.747 52.037 0.010 0.000 0.812 159 A CB 0.781 19.781 19.000 0.000 0.000 1.064 159 A HN 0.805 nan 8.150 nan 0.000 0.489 160 K N 0.843 121.329 120.400 0.144 0.000 2.495 160 K HA 0.343 4.663 4.320 0.000 0.000 0.268 160 K C -0.002 176.713 176.600 0.193 0.000 1.008 160 K CA -0.917 55.457 56.287 0.146 0.000 0.882 160 K CB 2.314 34.918 32.500 0.173 0.000 1.443 160 K HN 0.705 nan 8.250 nan 0.000 0.447 161 K N 0.208 120.605 120.400 -0.004 0.000 2.764 161 K HA 0.201 4.521 4.320 0.000 0.000 0.324 161 K C 0.092 176.506 176.600 -0.309 0.000 1.041 161 K CA 1.477 57.641 56.287 -0.204 0.000 1.188 161 K CB -0.254 31.803 32.500 -0.738 0.000 1.312 161 K HN 0.817 nan 8.250 nan 0.000 0.525 162 G N -0.517 107.928 108.800 -0.592 0.000 2.576 162 G HA2 0.024 3.984 3.960 0.000 0.000 0.686 162 G HA3 0.024 3.984 3.960 0.000 0.000 0.686 162 G C -0.948 173.355 174.900 -0.994 0.000 1.242 162 G CA -0.465 43.812 45.100 -1.373 0.000 0.819 162 G HN 0.455 nan 8.290 nan 0.000 0.655 163 I N -0.118 120.084 120.570 -0.613 0.000 3.108 163 I HA 0.695 4.865 4.170 0.000 0.000 0.312 163 I C 1.355 177.571 176.117 0.166 0.000 1.095 163 I CA -0.893 60.359 61.300 -0.081 0.000 1.000 163 I CB 1.948 39.929 38.000 -0.032 0.000 1.229 163 I HN 0.959 nan 8.210 nan 0.000 0.454 164 A N 1.514 124.457 122.820 0.205 0.000 2.264 164 A HA -0.006 4.314 4.320 0.000 0.000 0.207 164 A C 1.809 179.493 177.584 0.167 0.000 1.196 164 A CA 1.021 53.190 52.037 0.220 0.000 0.778 164 A CB -0.579 18.509 19.000 0.147 0.000 0.779 164 A HN 0.783 nan 8.150 nan 0.000 0.483 165 K N -0.799 119.671 120.400 0.117 0.000 2.099 165 K HA 0.021 4.341 4.320 0.000 0.000 0.203 165 K C 1.679 178.343 176.600 0.107 0.000 1.047 165 K CA 0.727 57.061 56.287 0.077 0.000 0.963 165 K CB -0.011 32.502 32.500 0.023 0.000 0.759 165 K HN 0.456 nan 8.250 nan 0.000 0.451 166 E N -0.203 120.062 120.200 0.107 0.000 2.268 166 E HA -0.078 4.272 4.350 0.000 0.000 0.195 166 E C -0.213 176.619 176.600 0.386 0.000 0.995 166 E CA 0.849 57.333 56.400 0.139 0.000 0.836 166 E CB 0.238 29.908 29.700 -0.049 0.000 0.763 166 E HN 0.281 nan 8.360 nan 0.000 0.491 167 H N -3.879 115.410 119.070 0.366 0.000 2.929 167 H HA 0.164 4.720 4.556 0.000 0.000 0.268 167 H C -0.349 175.155 175.328 0.294 0.000 1.333 167 H CA 0.086 56.339 56.048 0.342 0.000 1.422 167 H CB 0.749 30.746 29.762 0.392 0.000 1.897 167 H HN -0.062 nan 8.280 nan 0.000 0.491 168 A N 2.787 125.694 122.820 0.146 0.000 2.016 168 A HA -0.104 4.216 4.320 0.000 0.000 0.217 168 A C 1.844 179.312 177.584 -0.193 0.000 1.162 168 A CA 1.230 53.258 52.037 -0.015 0.000 0.662 168 A CB -0.473 18.518 19.000 -0.016 0.000 0.812 168 A HN 0.647 nan 8.150 nan 0.000 0.450 169 K N -1.678 118.363 120.400 -0.599 0.000 2.589 169 K HA -0.147 4.173 4.320 0.000 0.000 0.195 169 K C 1.074 177.403 176.600 -0.450 0.000 1.040 169 K CA 0.980 56.929 56.287 -0.564 0.000 0.950 169 K CB -0.158 31.884 32.500 -0.764 0.000 0.781 169 K HN 0.646 nan 8.250 nan 0.000 0.486 170 W N 1.638 122.893 121.300 -0.075 0.000 2.915 170 W HA 0.294 4.954 4.660 0.000 0.000 0.276 170 W C 0.574 177.088 176.519 -0.008 0.000 1.215 170 W CA 0.103 57.441 57.345 -0.012 0.000 1.514 170 W CB -0.064 29.419 29.460 0.038 0.000 1.017 170 W HN 0.139 nan 8.180 nan 0.000 0.598 171 G N 2.241 111.147 108.800 0.177 0.000 2.441 171 G HA2 0.171 4.131 3.960 0.000 0.000 0.243 171 G HA3 0.171 4.131 3.960 0.000 0.000 0.243 171 G C -1.495 173.447 174.900 0.070 0.000 1.281 171 G CA -0.421 44.748 45.100 0.115 0.000 0.854 171 G HN -0.103 nan 8.290 nan 0.000 0.560 172 P HA 0.165 nan 4.420 nan 0.000 0.272 172 P C 1.524 178.849 177.300 0.042 0.000 1.276 172 P CA 0.506 63.636 63.100 0.049 0.000 0.871 172 P CB 0.891 32.625 31.700 0.057 0.000 1.313 173 A N 1.959 124.806 122.820 0.045 0.000 1.851 173 A HA 0.064 4.385 4.320 0.000 0.000 0.216 173 A C 2.125 179.730 177.584 0.035 0.000 1.195 173 A CA 3.274 55.337 52.037 0.043 0.000 0.622 173 A CB -1.502 17.523 19.000 0.042 0.000 0.831 173 A HN 0.272 nan 8.150 nan 0.000 0.444 174 A N -3.074 119.761 122.820 0.025 0.000 3.870 174 A HA 0.186 4.506 4.320 0.000 0.000 0.246 174 A C 1.144 178.741 177.584 0.022 0.000 0.669 174 A CA 2.434 54.482 52.037 0.018 0.000 1.221 174 A CB -1.812 17.199 19.000 0.017 0.000 1.199 174 A HN 2.711 nan 8.150 nan 0.000 0.685 175 A N -2.169 120.668 122.820 0.029 0.000 2.555 175 A HA 0.627 4.947 4.320 0.000 0.000 0.299 175 A C -0.931 176.677 177.584 0.041 0.000 0.962 175 A CA 0.177 52.232 52.037 0.031 0.000 0.646 175 A CB 0.090 19.107 19.000 0.028 0.000 1.327 175 A HN 1.566 nan 8.150 nan 0.000 0.428 176 I N 0.651 121.248 120.570 0.045 0.000 2.775 176 I HA 0.325 4.495 4.170 0.000 0.000 0.295 176 I C -0.264 175.899 176.117 0.077 0.000 1.287 176 I CA -0.400 60.937 61.300 0.061 0.000 1.029 176 I CB 2.430 40.472 38.000 0.070 0.000 1.282 176 I HN 0.835 nan 8.210 nan 0.000 0.426 177 E N 3.868 124.115 120.200 0.078 0.000 2.280 177 E HA 0.618 4.968 4.350 0.000 0.000 0.264 177 E C -1.605 175.125 176.600 0.216 0.000 1.064 177 E CA -0.545 55.914 56.400 0.098 0.000 0.900 177 E CB 2.386 32.105 29.700 0.032 0.000 1.123 177 E HN 0.328 nan 8.360 nan 0.000 0.418 178 F N 0.953 120.915 119.950 0.020 0.000 2.683 178 F HA 0.205 4.733 4.527 0.000 0.000 0.333 178 F C -1.142 174.736 175.800 0.131 0.000 1.160 178 F CA -0.239 57.808 58.000 0.078 0.000 1.099 178 F CB 1.358 40.407 39.000 0.081 0.000 1.344 178 F HN 0.468 nan 8.300 nan 0.000 0.534 179 E N 4.293 124.476 120.200 -0.029 0.000 2.423 179 E HA 0.592 4.942 4.350 0.000 0.000 0.280 179 E C -2.096 174.605 176.600 0.169 0.000 1.030 179 E CA -0.753 55.690 56.400 0.072 0.000 0.812 179 E CB 2.941 32.637 29.700 -0.006 0.000 1.313 179 E HN 0.573 nan 8.360 nan 0.000 0.456 180 Y N 0.028 120.340 120.300 0.019 0.000 2.522 180 Y HA 0.375 4.925 4.550 0.000 0.000 0.326 180 Y C -0.902 174.979 175.900 -0.031 0.000 1.198 180 Y CA -0.655 57.423 58.100 -0.036 0.000 1.112 180 Y CB 0.814 39.118 38.460 -0.260 0.000 1.342 180 Y HN 0.628 nan 8.280 nan 0.000 0.460 181 D N 3.009 123.445 120.400 0.060 0.000 2.716 181 D HA -0.135 4.505 4.640 0.000 0.000 0.239 181 D C -1.512 174.729 176.300 -0.100 0.000 1.125 181 D CA 1.033 55.030 54.000 -0.005 0.000 0.681 181 D CB 0.038 40.815 40.800 -0.039 0.000 1.070 181 D HN 0.540 nan 8.370 nan 0.000 0.432 182 P HA -0.191 nan 4.420 nan 0.000 0.218 182 P C 0.198 177.248 177.300 -0.417 0.000 1.147 182 P CA 1.428 64.297 63.100 -0.385 0.000 0.827 182 P CB -0.120 31.233 31.700 -0.578 0.000 0.778 183 W N 0.892 122.166 121.300 -0.043 0.000 2.288 183 W HA 0.328 4.988 4.660 0.000 0.000 0.325 183 W C 0.433 176.949 176.519 -0.005 0.000 1.019 183 W CA -1.021 56.309 57.345 -0.026 0.000 1.403 183 W CB -0.349 29.095 29.460 -0.027 0.000 1.226 183 W HN -0.194 nan 8.180 nan 0.000 0.391 184 N N 3.415 122.234 118.700 0.199 0.000 2.309 184 N HA -0.113 4.628 4.740 0.000 0.000 0.293 184 N C 0.824 176.441 175.510 0.180 0.000 1.327 184 N CA 0.773 53.930 53.050 0.178 0.000 1.054 184 N CB 0.372 39.045 38.487 0.309 0.000 1.474 184 N HN 0.402 nan 8.380 nan 0.000 0.486 185 K N 1.594 122.062 120.400 0.113 0.000 2.334 185 K HA 0.091 4.412 4.320 0.000 0.000 0.195 185 K C 0.746 177.363 176.600 0.028 0.000 1.045 185 K CA 0.439 56.762 56.287 0.061 0.000 1.004 185 K CB 0.393 32.892 32.500 -0.002 0.000 0.837 185 K HN 0.295 nan 8.250 nan 0.000 0.510 186 L N 0.936 122.172 121.223 0.022 0.000 2.592 186 L HA 0.107 4.447 4.340 0.000 0.000 0.227 186 L C 0.305 177.377 176.870 0.336 0.000 1.127 186 L CA 0.669 55.537 54.840 0.046 0.000 0.884 186 L CB -0.095 41.746 42.059 -0.364 0.000 1.065 186 L HN 0.016 nan 8.230 nan 0.000 0.457 187 K N -0.176 120.411 120.400 0.311 0.000 3.069 187 K HA -0.281 4.039 4.320 0.000 0.000 0.267 187 K C 0.475 177.252 176.600 0.295 0.000 1.082 187 K CA 0.615 57.087 56.287 0.308 0.000 0.782 187 K CB -2.092 30.598 32.500 0.317 0.000 1.230 187 K HN 0.571 nan 8.250 nan 0.000 0.488 188 H N -0.322 118.820 119.070 0.119 0.000 2.573 188 H HA 0.002 4.558 4.556 0.000 0.000 0.279 188 H C 0.470 175.785 175.328 -0.020 0.000 1.066 188 H CA 0.464 56.559 56.048 0.078 0.000 1.179 188 H CB 0.378 30.216 29.762 0.125 0.000 1.303 188 H HN 0.199 nan 8.280 nan 0.000 0.626 189 T N -0.825 113.763 114.554 0.057 0.000 2.739 189 T HA 0.076 4.426 4.350 0.000 0.000 0.303 189 T C -1.076 173.586 174.700 -0.064 0.000 1.389 189 T CA -0.870 61.164 62.100 -0.110 0.000 1.001 189 T CB 2.649 71.284 68.868 -0.389 0.000 1.436 189 T HN 0.068 nan 8.240 nan 0.000 0.500 190 D N 0.952 121.285 120.400 -0.110 0.000 2.468 190 D HA 0.246 4.886 4.640 0.000 0.000 0.272 190 D C -0.963 175.352 176.300 0.026 0.000 1.221 190 D CA -0.297 53.703 54.000 0.001 0.000 0.860 190 D CB 0.234 41.040 40.800 0.010 0.000 1.190 190 D HN 0.418 nan 8.370 nan 0.000 0.509 191 Y N 0.549 120.871 120.300 0.038 0.000 2.969 191 Y HA -0.103 4.447 4.550 0.000 0.000 0.339 191 Y C 0.617 176.647 175.900 0.217 0.000 1.272 191 Y CA 0.284 58.466 58.100 0.137 0.000 1.577 191 Y CB 0.363 38.910 38.460 0.145 0.000 1.234 191 Y HN 0.354 nan 8.280 nan 0.000 0.590 192 W N 7.565 129.108 121.300 0.405 0.000 2.351 192 W HA 0.421 5.081 4.660 0.000 0.000 0.311 192 W C -1.244 175.426 176.519 0.252 0.000 1.168 192 W CA -0.791 56.660 57.345 0.177 0.000 1.200 192 W CB 0.270 29.854 29.460 0.206 0.000 1.221 192 W HN 0.441 nan 8.180 nan 0.000 0.519 193 Y N 2.047 122.152 120.300 -0.324 0.000 2.889 193 Y HA 0.599 5.150 4.550 0.000 0.000 0.317 193 Y C 0.157 175.645 175.900 -0.688 0.000 1.414 193 Y CA -1.869 55.997 58.100 -0.391 0.000 1.091 193 Y CB 0.838 39.243 38.460 -0.091 0.000 1.358 193 Y HN 0.474 nan 8.280 nan 0.000 0.487 194 E N -1.159 118.994 120.200 -0.078 0.000 2.475 194 E HA 0.139 4.489 4.350 0.000 0.000 0.205 194 E C 0.546 177.052 176.600 -0.156 0.000 0.822 194 E CA 0.535 56.837 56.400 -0.163 0.000 1.240 194 E CB 0.763 30.353 29.700 -0.184 0.000 1.222 194 E HN 0.715 nan 8.360 nan 0.000 0.581 195 Q N -0.512 119.140 119.800 -0.247 0.000 2.379 195 Q HA 0.169 4.509 4.340 0.000 0.000 0.184 195 Q C -0.746 174.957 176.000 -0.494 0.000 0.663 195 Q CA 0.241 55.851 55.803 -0.322 0.000 0.870 195 Q CB 1.210 29.840 28.738 -0.180 0.000 1.238 195 Q HN -0.116 nan 8.270 nan 0.000 0.475 196 D N -0.556 119.661 120.400 -0.306 0.000 2.629 196 D HA 0.202 4.842 4.640 0.000 0.000 0.250 196 D C 0.338 176.613 176.300 -0.043 0.000 1.126 196 D CA 0.101 53.961 54.000 -0.234 0.000 0.852 196 D CB 1.878 42.606 40.800 -0.119 0.000 1.335 196 D HN 0.224 nan 8.370 nan 0.000 0.518 197 S N 2.751 118.505 115.700 0.091 0.000 2.345 197 S HA -0.140 4.330 4.470 0.000 0.000 0.220 197 S C 2.119 176.814 174.600 0.159 0.000 1.031 197 S CA 0.978 59.370 58.200 0.320 0.000 0.996 197 S CB -0.402 63.044 63.200 0.410 0.000 0.882 197 S HN 0.506 nan 8.310 nan 0.000 0.445 198 A N 2.866 125.720 122.820 0.057 0.000 1.884 198 A HA -0.228 4.092 4.320 0.000 0.000 0.219 198 A C 2.252 179.875 177.584 0.064 0.000 1.197 198 A CA 2.129 54.188 52.037 0.036 0.000 0.637 198 A CB -0.787 18.233 19.000 0.034 0.000 0.827 198 A HN 0.648 nan 8.150 nan 0.000 0.450 199 K N -0.683 119.744 120.400 0.045 0.000 2.001 199 K HA -0.125 4.195 4.320 0.000 0.000 0.208 199 K C 2.011 178.642 176.600 0.052 0.000 1.048 199 K CA 1.559 57.868 56.287 0.037 0.000 0.932 199 K CB -0.269 32.234 32.500 0.005 0.000 0.715 199 K HN 0.610 nan 8.250 nan 0.000 0.437 200 E N -0.297 119.931 120.200 0.047 0.000 2.204 200 E HA -0.148 4.202 4.350 0.000 0.000 0.195 200 E C -0.106 176.503 176.600 0.014 0.000 0.990 200 E CA 0.718 57.121 56.400 0.005 0.000 0.821 200 E CB 0.029 29.711 29.700 -0.031 0.000 0.750 200 E HN 0.281 nan 8.360 nan 0.000 0.477 201 W N 1.693 123.034 121.300 0.069 0.000 2.283 201 W HA 0.243 4.903 4.660 0.000 0.000 0.317 201 W C -2.027 174.505 176.519 0.022 0.000 1.042 201 W CA -2.574 54.824 57.345 0.088 0.000 1.348 201 W CB 0.867 30.404 29.460 0.129 0.000 1.216 201 W HN -0.106 nan 8.180 nan 0.000 0.404 202 P HA -0.165 nan 4.420 nan 0.000 0.269 202 P C -0.585 176.769 177.300 0.090 0.000 1.200 202 P CA 0.315 63.515 63.100 0.166 0.000 0.779 202 P CB 0.599 32.390 31.700 0.152 0.000 0.841 203 Q N 0.649 120.446 119.800 -0.004 0.000 2.222 203 Q HA 0.418 4.758 4.340 0.000 0.000 0.252 203 Q C -0.411 175.492 176.000 -0.161 0.000 0.926 203 Q CA -0.696 55.024 55.803 -0.139 0.000 0.899 203 Q CB 0.813 29.478 28.738 -0.122 0.000 1.250 203 Q HN 0.570 nan 8.270 nan 0.000 0.441 204 S N 1.807 117.335 115.700 -0.287 0.000 2.554 204 S HA 0.184 4.654 4.470 0.000 0.000 0.278 204 S C 0.634 175.091 174.600 -0.240 0.000 1.242 204 S CA -0.729 57.320 58.200 -0.252 0.000 1.051 204 S CB 1.574 64.582 63.200 -0.320 0.000 0.986 204 S HN 0.847 nan 8.310 nan 0.000 0.502 205 K N 1.606 121.906 120.400 -0.168 0.000 2.360 205 K HA -0.085 4.235 4.320 0.000 0.000 0.201 205 K C 0.625 177.128 176.600 -0.161 0.000 1.046 205 K CA 0.958 57.179 56.287 -0.110 0.000 0.940 205 K CB -0.257 32.202 32.500 -0.068 0.000 0.748 205 K HN 0.611 nan 8.250 nan 0.000 0.465 206 N N 0.510 118.998 118.700 -0.354 0.000 2.421 206 N HA -0.030 4.710 4.740 0.000 0.000 0.201 206 N C 0.746 175.972 175.510 -0.474 0.000 1.198 206 N CA 0.173 52.853 53.050 -0.617 0.000 0.838 206 N CB -0.011 37.839 38.487 -1.061 0.000 1.011 206 N HN 0.276 nan 8.380 nan 0.000 0.463 207 C N 0.506 119.636 119.300 -0.284 0.000 2.522 207 C HA 0.016 4.476 4.460 0.000 0.000 0.280 207 C C 2.349 177.499 174.990 0.267 0.000 1.303 207 C CA 0.122 59.014 59.018 -0.210 0.000 1.709 207 C CB -0.405 27.107 27.740 -0.379 0.000 2.071 207 C HN 0.509 nan 8.230 nan 0.000 0.492 208 E N 0.410 120.753 120.200 0.238 0.000 2.095 208 E HA -0.295 4.055 4.350 0.000 0.000 0.212 208 E C 1.449 178.183 176.600 0.224 0.000 1.044 208 E CA 2.011 58.543 56.400 0.219 0.000 0.857 208 E CB -0.484 29.289 29.700 0.123 0.000 0.764 208 E HN 0.744 nan 8.360 nan 0.000 0.462 209 Y N 0.661 121.001 120.300 0.068 0.000 2.751 209 Y HA 0.058 4.608 4.550 0.000 0.000 0.310 209 Y C 0.490 176.490 175.900 0.166 0.000 1.176 209 Y CA 0.601 58.774 58.100 0.122 0.000 1.360 209 Y CB -0.317 38.254 38.460 0.185 0.000 0.999 209 Y HN 0.039 nan 8.280 nan 0.000 0.532 210 E N -0.173 120.227 120.200 0.334 0.000 2.308 210 E HA 0.154 4.504 4.350 0.000 0.000 0.275 210 E C -1.375 175.373 176.600 0.247 0.000 0.890 210 E CA -0.796 55.778 56.400 0.290 0.000 0.754 210 E CB 1.191 31.100 29.700 0.348 0.000 1.207 210 E HN -0.032 nan 8.360 nan 0.000 0.426 211 D N 4.671 125.126 120.400 0.091 0.000 2.450 211 D HA 0.091 4.731 4.640 0.000 0.000 0.247 211 D C -2.095 174.045 176.300 -0.267 0.000 1.162 211 D CA -0.777 53.190 54.000 -0.055 0.000 0.879 211 D CB 0.815 41.577 40.800 -0.065 0.000 1.163 211 D HN 0.217 nan 8.370 nan 0.000 0.472 212 P HA -0.024 nan 4.420 nan 0.000 0.273 212 P C -1.475 175.463 177.300 -0.604 0.000 1.258 212 P CA -0.654 61.783 63.100 -1.104 0.000 0.802 212 P CB 0.002 31.112 31.700 -0.983 0.000 1.040 213 P HA -0.248 nan 4.420 nan 0.000 0.199 213 P C -0.377 176.813 177.300 -0.184 0.000 1.085 213 P CA 1.491 64.441 63.100 -0.250 0.000 0.924 213 P CB -0.137 31.459 31.700 -0.174 0.000 0.736 214 N N -0.734 117.869 118.700 -0.161 0.000 3.527 214 N HA -0.079 4.661 4.740 0.000 0.000 0.265 214 N C 0.508 175.975 175.510 -0.072 0.000 1.041 214 N CA 0.558 53.539 53.050 -0.114 0.000 0.677 214 N CB -1.243 37.179 38.487 -0.109 0.000 1.202 214 N HN 0.274 nan 8.380 nan 0.000 0.595 215 E N 0.576 120.742 120.200 -0.057 0.000 2.592 215 E HA -0.359 3.991 4.350 0.000 0.000 0.223 215 E C 1.800 178.391 176.600 -0.014 0.000 0.839 215 E CA 2.329 58.714 56.400 -0.026 0.000 1.008 215 E CB -0.905 28.782 29.700 -0.022 0.000 1.096 215 E HN 0.667 nan 8.360 nan 0.000 0.512 216 G N 2.210 111.003 108.800 -0.012 0.000 3.135 216 G HA2 -0.406 3.554 3.960 0.000 0.000 0.315 216 G HA3 -0.406 3.554 3.960 0.000 0.000 0.315 216 G C 0.123 175.024 174.900 0.001 0.000 1.187 216 G CA 1.513 46.610 45.100 -0.005 0.000 1.089 216 G HN 0.522 nan 8.290 nan 0.000 0.972 217 D N 2.270 122.661 120.400 -0.014 0.000 3.040 217 D HA 0.038 4.678 4.640 0.000 0.000 0.193 217 D C -1.526 174.778 176.300 0.007 0.000 1.073 217 D CA 0.365 54.353 54.000 -0.019 0.000 0.751 217 D CB -0.038 40.735 40.800 -0.045 0.000 1.148 217 D HN 0.195 nan 8.370 nan 0.000 0.510 218 P HA 0.150 nan 4.420 nan 0.000 0.286 218 P C -0.285 177.055 177.300 0.066 0.000 1.293 218 P CA -0.601 62.531 63.100 0.053 0.000 0.770 218 P CB 0.377 32.097 31.700 0.033 0.000 1.206 219 F N 0.962 120.923 119.950 0.018 0.000 2.413 219 F HA 0.129 4.656 4.527 0.000 0.000 0.359 219 F C 0.483 176.261 175.800 -0.037 0.000 1.122 219 F CA -0.581 57.437 58.000 0.030 0.000 1.160 219 F CB -0.215 38.843 39.000 0.095 0.000 1.146 219 F HN 0.100 nan 8.300 nan 0.000 0.514 220 D N 6.271 126.215 120.400 -0.760 0.000 2.359 220 D HA -0.111 4.529 4.640 0.000 0.000 0.273 220 D C 0.606 176.446 176.300 -0.767 0.000 1.362 220 D CA 0.309 53.904 54.000 -0.675 0.000 1.010 220 D CB 0.107 40.620 40.800 -0.477 0.000 1.090 220 D HN 0.631 nan 8.370 nan 0.000 0.521 221 Y N 2.155 122.336 120.300 -0.199 0.000 2.490 221 Y HA 0.220 4.770 4.550 0.000 0.000 0.285 221 Y C 1.540 177.475 175.900 0.059 0.000 1.117 221 Y CA 0.270 58.423 58.100 0.089 0.000 1.262 221 Y CB -0.234 38.408 38.460 0.302 0.000 1.043 221 Y HN 0.080 nan 8.280 nan 0.000 0.553 222 K N 1.240 121.734 120.400 0.156 0.000 2.505 222 K HA 0.371 4.691 4.320 0.000 0.000 0.192 222 K C 0.300 176.927 176.600 0.045 0.000 1.025 222 K CA 0.295 56.684 56.287 0.172 0.000 1.086 222 K CB 0.050 32.623 32.500 0.121 0.000 0.840 222 K HN 0.303 nan 8.250 nan 0.000 0.514 223 A N 2.149 124.954 122.820 -0.026 0.000 2.410 223 A HA 0.062 4.382 4.320 0.000 0.000 0.292 223 A C 0.257 177.847 177.584 0.011 0.000 1.232 223 A CA -0.137 51.866 52.037 -0.057 0.000 0.893 223 A CB 0.088 18.990 19.000 -0.164 0.000 1.131 223 A HN 0.222 nan 8.150 nan 0.000 0.530 224 Q N 1.132 120.946 119.800 0.023 0.000 2.582 224 Q HA 0.672 5.012 4.340 0.000 0.000 0.173 224 Q C -0.010 175.998 176.000 0.013 0.000 1.068 224 Q CA -0.353 55.483 55.803 0.056 0.000 0.917 224 Q CB 0.653 29.430 28.738 0.066 0.000 2.945 224 Q HN 0.811 nan 8.270 nan 0.000 0.448 225 A N 1.349 124.180 122.820 0.018 0.000 2.410 225 A HA 0.391 4.711 4.320 0.000 0.000 0.289 225 A C -1.356 176.139 177.584 -0.148 0.000 1.200 225 A CA -0.695 51.288 52.037 -0.090 0.000 0.751 225 A CB 0.577 19.502 19.000 -0.126 0.000 1.161 225 A HN 0.476 nan 8.150 nan 0.000 0.459 226 D N 1.156 121.400 120.400 -0.261 0.000 2.299 226 D HA 0.655 5.295 4.640 0.000 0.000 0.243 226 D C -0.609 175.336 176.300 -0.590 0.000 0.982 226 D CA 0.297 54.151 54.000 -0.244 0.000 0.924 226 D CB 1.625 42.362 40.800 -0.105 0.000 1.238 226 D HN 0.541 nan 8.370 nan 0.000 0.484 227 T N 0.566 114.818 114.554 -0.504 0.000 1.004 227 T HA -0.153 4.197 4.350 0.000 0.000 0.725 227 T C -1.102 172.925 174.700 -1.122 0.000 0.981 227 T CA 0.167 61.896 62.100 -0.618 0.000 3.835 227 T CB -1.281 67.299 68.868 -0.480 0.000 2.176 227 T HN 0.268 nan 8.240 nan 0.000 0.393 228 F N 2.813 122.434 119.950 -0.547 0.000 2.536 228 F HA 0.520 5.047 4.527 0.000 0.000 0.322 228 F C -0.112 175.286 175.800 -0.670 0.000 1.144 228 F CA -1.288 56.353 58.000 -0.598 0.000 0.924 228 F CB 1.263 39.911 39.000 -0.587 0.000 1.181 228 F HN 0.455 nan 8.300 nan 0.000 0.438 229 Y N 3.701 123.867 120.300 -0.225 0.000 2.650 229 Y HA 0.488 5.038 4.550 0.000 0.000 0.343 229 Y C 0.421 176.117 175.900 -0.341 0.000 1.078 229 Y CA -0.731 57.197 58.100 -0.287 0.000 1.356 229 Y CB 0.030 38.318 38.460 -0.286 0.000 1.204 229 Y HN 0.541 nan 8.280 nan 0.000 0.508 230 M N 1.533 120.881 119.600 -0.419 0.000 2.278 230 M HA 0.340 4.820 4.480 0.000 0.000 0.227 230 M C -0.022 176.037 176.300 -0.401 0.000 1.138 230 M CA -0.541 54.509 55.300 -0.416 0.000 1.014 230 M CB 0.695 32.957 32.600 -0.563 0.000 1.289 230 M HN 0.554 nan 8.290 nan 0.000 0.567 231 N N -0.502 118.040 118.700 -0.263 0.000 3.506 231 N HA 0.108 4.848 4.740 0.000 0.000 0.174 231 N C -2.080 173.443 175.510 0.023 0.000 1.488 231 N CA -0.161 52.830 53.050 -0.099 0.000 0.834 231 N CB 0.356 38.815 38.487 -0.047 0.000 1.677 231 N HN 0.314 nan 8.380 nan 0.000 0.654 232 V N 2.172 122.154 119.914 0.113 0.000 2.356 232 V HA 0.067 4.187 4.120 0.000 0.000 0.244 232 V C 1.389 177.549 176.094 0.110 0.000 1.120 232 V CA 0.130 62.519 62.300 0.147 0.000 1.181 232 V CB -0.509 31.455 31.823 0.234 0.000 1.244 232 V HN 0.572 nan 8.190 nan 0.000 0.487 233 E N 2.157 122.402 120.200 0.075 0.000 2.973 233 E HA 0.313 4.663 4.350 0.000 0.000 0.279 233 E C 0.361 176.995 176.600 0.058 0.000 1.473 233 E CA 0.251 56.687 56.400 0.060 0.000 1.251 233 E CB 0.785 30.512 29.700 0.045 0.000 1.063 233 E HN 0.669 nan 8.360 nan 0.000 0.685 234 S N -1.954 113.773 115.700 0.045 0.000 2.615 234 S HA 0.235 4.705 4.470 0.000 0.000 0.268 234 S C -0.092 174.526 174.600 0.029 0.000 1.146 234 S CA -0.493 57.731 58.200 0.040 0.000 0.818 234 S CB 1.167 64.393 63.200 0.043 0.000 1.111 234 S HN 0.181 nan 8.310 nan 0.000 0.465 235 V N 1.281 121.210 119.914 0.025 0.000 2.922 235 V HA 0.471 4.591 4.120 0.000 0.000 0.242 235 V C 1.935 178.039 176.094 0.016 0.000 1.094 235 V CA 0.953 63.263 62.300 0.015 0.000 1.106 235 V CB -0.035 31.792 31.823 0.007 0.000 0.799 235 V HN 1.563 nan 8.190 nan 0.000 0.474 236 G N 0.338 109.151 108.800 0.021 0.000 2.545 236 G HA2 -0.268 3.692 3.960 0.000 0.000 0.195 236 G HA3 -0.268 3.692 3.960 0.000 0.000 0.195 236 G C 1.176 176.090 174.900 0.025 0.000 1.009 236 G CA 0.815 45.928 45.100 0.022 0.000 0.703 236 G HN 0.583 nan 8.290 nan 0.000 0.479 237 S N -0.250 115.465 115.700 0.024 0.000 2.441 237 S HA 0.173 4.643 4.470 0.000 0.000 0.242 237 S C 0.941 175.562 174.600 0.034 0.000 1.018 237 S CA 1.419 59.637 58.200 0.030 0.000 0.988 237 S CB 0.224 63.443 63.200 0.032 0.000 0.778 237 S HN 0.787 nan 8.310 nan 0.000 0.498 238 I N 0.817 121.406 120.570 0.033 0.000 2.841 238 I HA 0.360 4.530 4.170 0.000 0.000 0.298 238 I C -3.002 173.133 176.117 0.030 0.000 1.304 238 I CA -2.725 58.594 61.300 0.031 0.000 1.019 238 I CB 2.583 40.603 38.000 0.034 0.000 1.282 238 I HN -0.144 nan 8.210 nan 0.000 0.432 239 P HA 0.003 nan 4.420 nan 0.000 0.263 239 P C 1.057 178.376 177.300 0.031 0.000 1.195 239 P CA -0.187 62.929 63.100 0.025 0.000 0.762 239 P CB 0.479 32.191 31.700 0.019 0.000 0.799 240 V N 1.787 121.723 119.914 0.037 0.000 2.613 240 V HA -0.328 3.793 4.120 0.000 0.000 0.259 240 V C 1.773 177.897 176.094 0.049 0.000 1.099 240 V CA 2.330 64.660 62.300 0.051 0.000 1.115 240 V CB -1.432 30.427 31.823 0.060 0.000 0.686 240 V HN 0.560 nan 8.190 nan 0.000 0.481 241 D N -0.074 120.344 120.400 0.029 0.000 2.103 241 D HA -0.199 4.441 4.640 0.000 0.000 0.199 241 D C 2.030 178.332 176.300 0.004 0.000 0.978 241 D CA 1.356 55.361 54.000 0.008 0.000 0.829 241 D CB -0.557 40.241 40.800 -0.003 0.000 0.981 241 D HN 0.420 nan 8.370 nan 0.000 0.464 242 Q N 0.550 120.358 119.800 0.012 0.000 2.084 242 Q HA -0.043 4.298 4.340 0.000 0.000 0.202 242 Q C 2.620 178.633 176.000 0.023 0.000 0.978 242 Q CA 0.690 56.500 55.803 0.013 0.000 0.844 242 Q CB -0.657 28.091 28.738 0.016 0.000 0.898 242 Q HN 0.298 nan 8.270 nan 0.000 0.426 243 V N 0.739 120.675 119.914 0.036 0.000 2.982 243 V HA -0.162 3.958 4.120 0.000 0.000 0.265 243 V C 2.013 178.140 176.094 0.057 0.000 1.122 243 V CA 1.209 63.539 62.300 0.049 0.000 1.143 243 V CB -0.403 31.456 31.823 0.060 0.000 0.726 243 V HN 0.096 nan 8.190 nan 0.000 0.507 244 V N -2.114 117.826 119.914 0.042 0.000 3.484 244 V HA 0.084 4.204 4.120 0.000 0.000 0.252 244 V C 1.958 178.049 176.094 -0.006 0.000 1.282 244 V CA 0.663 62.984 62.300 0.035 0.000 1.104 244 V CB 0.933 32.762 31.823 0.011 0.000 0.868 244 V HN 0.336 nan 8.190 nan 0.000 0.457 245 V N 0.724 120.630 119.914 -0.014 0.000 2.256 245 V HA -0.115 4.005 4.120 0.000 0.000 0.240 245 V C 2.506 178.597 176.094 -0.005 0.000 1.036 245 V CA 1.792 64.079 62.300 -0.021 0.000 1.008 245 V CB -0.805 31.007 31.823 -0.019 0.000 0.648 245 V HN 0.390 nan 8.190 nan 0.000 0.453 246 R N 0.748 121.251 120.500 0.005 0.000 2.159 246 R HA -0.110 4.231 4.340 0.000 0.000 0.237 246 R C 2.346 178.655 176.300 0.015 0.000 1.131 246 R CA 1.324 57.430 56.100 0.011 0.000 0.982 246 R CB -0.837 29.472 30.300 0.016 0.000 0.868 246 R HN 0.619 nan 8.270 nan 0.000 0.453 247 G N 2.007 110.819 108.800 0.020 0.000 2.524 247 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 247 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 247 G C 1.415 176.324 174.900 0.014 0.000 1.239 247 G CA 0.809 45.924 45.100 0.024 0.000 0.798 247 G HN 0.178 nan 8.290 nan 0.000 0.557 248 I N 1.238 121.814 120.570 0.009 0.000 2.300 248 I HA -0.217 3.954 4.170 0.000 0.000 0.252 248 I C 2.335 178.451 176.117 -0.001 0.000 1.119 248 I CA 1.596 62.896 61.300 0.000 0.000 1.384 248 I CB -0.292 37.701 38.000 -0.012 0.000 1.062 248 I HN 0.206 nan 8.210 nan 0.000 0.426 249 D N 0.662 121.062 120.400 0.001 0.000 2.107 249 D HA -0.129 4.511 4.640 0.000 0.000 0.204 249 D C 2.098 178.401 176.300 0.006 0.000 0.978 249 D CA 1.995 55.996 54.000 0.002 0.000 0.852 249 D CB -0.198 40.604 40.800 0.003 0.000 1.008 249 D HN 0.137 nan 8.370 nan 0.000 0.458 250 T N 1.288 115.848 114.554 0.010 0.000 2.544 250 T HA -0.232 4.118 4.350 0.000 0.000 0.264 250 T C 1.867 176.570 174.700 0.006 0.000 1.096 250 T CA 1.856 63.964 62.100 0.012 0.000 1.181 250 T CB -0.847 68.031 68.868 0.017 0.000 0.864 250 T HN 0.180 nan 8.240 nan 0.000 0.415 251 L N 1.408 122.634 121.223 0.004 0.000 2.123 251 L HA -0.232 4.108 4.340 0.000 0.000 0.217 251 L C 2.416 179.284 176.870 -0.003 0.000 1.081 251 L CA 2.077 56.916 54.840 -0.002 0.000 0.772 251 L CB -1.090 40.967 42.059 -0.003 0.000 0.890 251 L HN 0.393 nan 8.230 nan 0.000 0.437 252 Q N -0.840 118.959 119.800 -0.002 0.000 2.079 252 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 252 Q C 2.215 178.214 176.000 -0.002 0.000 0.974 252 Q CA 1.649 57.451 55.803 -0.002 0.000 0.840 252 Q CB -0.015 28.721 28.738 -0.002 0.000 0.898 252 Q HN 0.599 nan 8.270 nan 0.000 0.430 253 K N 0.312 120.713 120.400 0.001 0.000 2.057 253 K HA -0.154 4.166 4.320 0.000 0.000 0.207 253 K C 2.148 178.747 176.600 -0.002 0.000 1.049 253 K CA 1.444 57.732 56.287 0.002 0.000 0.931 253 K CB 0.008 32.512 32.500 0.007 0.000 0.714 253 K HN 0.136 nan 8.250 nan 0.000 0.440 254 K N 0.647 121.044 120.400 -0.004 0.000 1.978 254 K HA -0.124 4.196 4.320 0.000 0.000 0.214 254 K C 1.969 178.564 176.600 -0.009 0.000 1.049 254 K CA 1.572 57.853 56.287 -0.009 0.000 0.939 254 K CB -0.360 32.134 32.500 -0.010 0.000 0.721 254 K HN -0.083 nan 8.250 nan 0.000 0.441 255 V N 1.383 121.292 119.914 -0.008 0.000 2.764 255 V HA -0.296 3.824 4.120 0.000 0.000 0.261 255 V C 2.100 178.190 176.094 -0.007 0.000 1.108 255 V CA 1.933 64.228 62.300 -0.008 0.000 1.129 255 V CB -1.035 30.783 31.823 -0.007 0.000 0.701 255 V HN 0.392 nan 8.190 nan 0.000 0.495 256 A N 0.859 123.675 122.820 -0.006 0.000 1.862 256 A HA -0.075 4.245 4.320 0.000 0.000 0.211 256 A C 2.467 180.048 177.584 -0.006 0.000 1.220 256 A CA 1.306 53.341 52.037 -0.004 0.000 0.616 256 A CB -0.789 18.209 19.000 -0.002 0.000 0.878 256 A HN 0.641 nan 8.150 nan 0.000 0.453 257 S N 0.022 115.718 115.700 -0.007 0.000 2.462 257 S HA -0.154 4.316 4.470 0.000 0.000 0.243 257 S C 1.530 176.124 174.600 -0.011 0.000 1.003 257 S CA 1.575 59.770 58.200 -0.010 0.000 0.970 257 S CB -0.590 62.602 63.200 -0.013 0.000 0.762 257 S HN 0.256 nan 8.310 nan 0.000 0.510 258 I N 0.591 121.155 120.570 -0.011 0.000 2.439 258 I HA 0.085 4.255 4.170 0.000 0.000 0.251 258 I C 2.128 178.240 176.117 -0.009 0.000 1.139 258 I CA 0.543 61.837 61.300 -0.011 0.000 1.438 258 I CB -0.602 37.392 38.000 -0.011 0.000 1.085 258 I HN 0.259 nan 8.210 nan 0.000 0.427 259 L N -0.728 120.491 121.223 -0.007 0.000 2.095 259 L HA -0.063 4.277 4.340 0.000 0.000 0.204 259 L C 2.167 179.034 176.870 -0.005 0.000 1.080 259 L CA 1.296 56.133 54.840 -0.005 0.000 0.759 259 L CB -0.745 41.312 42.059 -0.004 0.000 0.914 259 L HN 0.160 nan 8.230 nan 0.000 0.439 260 L N -0.508 120.712 121.223 -0.005 0.000 2.083 260 L HA -0.112 4.228 4.340 0.000 0.000 0.209 260 L C 2.381 179.247 176.870 -0.006 0.000 1.083 260 L CA 2.094 56.931 54.840 -0.005 0.000 0.752 260 L CB -0.960 41.096 42.059 -0.005 0.000 0.899 260 L HN 0.226 nan 8.230 nan 0.000 0.433 261 A N -1.029 121.786 122.820 -0.008 0.000 1.898 261 A HA -0.050 4.270 4.320 0.000 0.000 0.214 261 A C 2.228 179.808 177.584 -0.008 0.000 1.183 261 A CA 1.172 53.203 52.037 -0.009 0.000 0.622 261 A CB -0.744 18.249 19.000 -0.012 0.000 0.824 261 A HN 0.427 nan 8.150 nan 0.000 0.444 262 L N -0.185 121.034 121.223 -0.007 0.000 2.263 262 L HA -0.204 4.136 4.340 0.000 0.000 0.216 262 L C 2.547 179.414 176.870 -0.005 0.000 1.111 262 L CA 1.629 56.465 54.840 -0.006 0.000 0.773 262 L CB -0.486 41.570 42.059 -0.005 0.000 0.906 262 L HN 0.412 nan 8.230 nan 0.000 0.439 263 T N -1.460 113.091 114.554 -0.005 0.000 2.755 263 T HA -0.142 4.208 4.350 0.000 0.000 0.251 263 T C 1.635 176.333 174.700 -0.004 0.000 1.044 263 T CA 0.717 62.814 62.100 -0.004 0.000 1.154 263 T CB -0.123 68.743 68.868 -0.003 0.000 0.866 263 T HN 0.343 nan 8.240 nan 0.000 0.416 264 Q N 0.504 120.302 119.800 -0.004 0.000 2.522 264 Q HA 0.000 4.340 4.340 0.000 0.000 0.216 264 Q C 1.792 177.789 176.000 -0.005 0.000 0.986 264 Q CA 0.908 56.708 55.803 -0.004 0.000 0.901 264 Q CB -0.357 28.378 28.738 -0.005 0.000 0.954 264 Q HN 0.447 nan 8.270 nan 0.000 0.502 265 M N -0.445 119.152 119.600 -0.005 0.000 2.371 265 M HA 0.012 4.492 4.480 0.000 0.000 0.246 265 M C 0.470 176.767 176.300 -0.004 0.000 1.103 265 M CA 0.326 55.623 55.300 -0.005 0.000 1.010 265 M CB 0.676 33.272 32.600 -0.006 0.000 1.457 265 M HN -0.040 nan 8.290 nan 0.000 0.486 266 D N 0.011 120.408 120.400 -0.004 0.000 2.305 266 D HA -0.055 4.585 4.640 0.000 0.000 0.206 266 D C 1.522 177.820 176.300 -0.003 0.000 0.974 266 D CA 0.713 54.711 54.000 -0.003 0.000 0.871 266 D CB 0.271 41.069 40.800 -0.003 0.000 0.947 266 D HN 0.336 nan 8.370 nan 0.000 0.516 267 Q N 0.739 120.538 119.800 -0.003 0.000 2.439 267 Q HA -0.022 4.318 4.340 0.000 0.000 0.211 267 Q C 0.021 176.019 176.000 -0.002 0.000 0.978 267 Q CA 0.935 56.736 55.803 -0.002 0.000 0.897 267 Q CB 0.277 29.014 28.738 -0.002 0.000 0.956 267 Q HN 0.469 nan 8.270 nan 0.000 0.483 268 D N 0.000 120.398 120.400 -0.003 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 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