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 2icw_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKLRVENPKK AQKHFVQNLN NVVFTNKELE DIYNLSNKEE TKEVLKLFKL DATA SEQUENCE KVNQFYRHAF GIVNDYNGLL EYKEIFNMMF LKLSVVFDTQ RKEANNVEQI DATA SEQUENCE KRNIAILDEI MAKADNDLSY FISQNKNFQE LWDKAVKLTK EMKIKLKGQK DATA SEQUENCE LDLRDGEVAI NKVRELFGSD KNVKELWWFR SLLVKGVYLI KRYYEGDIEL DATA SEQUENCE KTTSDFAKAV FED 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.354 55.300 0.091 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 K N 4.885 125.324 120.400 0.066 0.000 2.378 2 K HA 0.465 4.785 4.320 -0.000 0.000 0.288 2 K C -0.946 175.664 176.600 0.016 0.000 1.057 2 K CA -0.008 56.308 56.287 0.047 0.000 0.971 2 K CB 0.277 32.820 32.500 0.071 0.000 0.975 2 K HN 0.503 nan 8.250 nan 0.000 0.475 3 L N 2.927 124.150 121.223 0.000 0.000 2.399 3 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 3 L C 1.552 178.417 176.870 -0.009 0.000 1.089 3 L CA -0.745 54.078 54.840 -0.028 0.000 0.802 3 L CB 0.899 42.936 42.059 -0.036 0.000 1.180 3 L HN 0.563 nan 8.230 nan 0.000 0.454 4 R N 0.452 120.938 120.500 -0.023 0.000 2.148 4 R HA 0.032 4.372 4.340 -0.000 0.000 0.227 4 R C -0.387 175.917 176.300 0.007 0.000 1.103 4 R CA 0.712 56.817 56.100 0.008 0.000 0.983 4 R CB 0.124 30.430 30.300 0.009 0.000 0.874 4 R HN 0.384 nan 8.270 nan 0.000 0.451 5 V N 0.416 120.323 119.914 -0.010 0.000 2.419 5 V HA 0.103 4.223 4.120 -0.000 0.000 0.287 5 V C 0.445 176.534 176.094 -0.008 0.000 1.017 5 V CA -0.630 61.666 62.300 -0.007 0.000 0.844 5 V CB 1.628 33.442 31.823 -0.016 0.000 1.011 5 V HN 0.131 nan 8.190 nan 0.000 0.429 6 E N 3.061 123.261 120.200 -0.001 0.000 2.058 6 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 6 E C 0.264 176.865 176.600 0.002 0.000 0.997 6 E CA 1.493 57.894 56.400 0.002 0.000 0.801 6 E CB 0.173 29.877 29.700 0.007 0.000 0.746 6 E HN 0.752 nan 8.360 nan 0.000 0.450 7 N N 1.081 119.782 118.700 0.001 0.000 2.976 7 N HA 0.193 4.933 4.740 -0.000 0.000 0.255 7 N C -2.698 172.813 175.510 0.001 0.000 1.312 7 N CA -1.065 51.987 53.050 0.004 0.000 0.897 7 N CB 1.473 39.960 38.487 0.000 0.000 1.184 7 N HN -0.020 nan 8.380 nan 0.000 0.497 8 P HA -0.026 nan 4.420 nan 0.000 0.261 8 P C -0.296 176.988 177.300 -0.026 0.000 1.183 8 P CA 0.208 63.317 63.100 0.016 0.000 0.761 8 P CB 0.644 32.400 31.700 0.094 0.000 0.785 9 K N 2.593 122.922 120.400 -0.118 0.000 2.237 9 K HA 0.140 4.460 4.320 -0.000 0.000 0.270 9 K C 0.543 176.871 176.600 -0.453 0.000 1.015 9 K CA -0.646 55.522 56.287 -0.198 0.000 0.949 9 K CB 0.714 33.118 32.500 -0.159 0.000 0.976 9 K HN 0.370 nan 8.250 nan 0.000 0.472 10 K N 1.279 121.321 120.400 -0.596 0.000 2.561 10 K HA -0.060 4.260 4.320 -0.000 0.000 0.280 10 K C -0.629 175.408 176.600 -0.939 0.000 0.975 10 K CA 0.045 55.648 56.287 -1.139 0.000 1.024 10 K CB 0.420 32.546 32.500 -0.624 0.000 0.883 10 K HN 0.665 nan 8.250 nan 0.000 0.496 11 A N 3.859 125.949 122.820 -1.218 0.000 2.325 11 A HA 0.339 4.659 4.320 -0.000 0.000 0.333 11 A C -0.991 176.413 177.584 -0.299 0.000 1.155 11 A CA -0.777 50.900 52.037 -0.600 0.000 0.814 11 A CB 1.172 19.755 19.000 -0.695 0.000 1.206 11 A HN 0.668 nan 8.150 nan 0.000 0.482 12 Q N 1.020 120.729 119.800 -0.153 0.000 2.235 12 Q HA 0.420 4.760 4.340 -0.000 0.000 0.256 12 Q C -0.903 175.002 176.000 -0.158 0.000 0.951 12 Q CA -0.254 55.449 55.803 -0.168 0.000 0.890 12 Q CB 1.802 30.389 28.738 -0.252 0.000 1.279 12 Q HN 0.640 nan 8.270 nan 0.000 0.444 13 K N 1.595 121.844 120.400 -0.252 0.000 2.244 13 K HA 0.361 4.681 4.320 -0.000 0.000 0.260 13 K C 0.151 176.515 176.600 -0.394 0.000 0.951 13 K CA -0.597 55.498 56.287 -0.319 0.000 0.826 13 K CB 1.302 33.511 32.500 -0.486 0.000 1.108 13 K HN 0.548 nan 8.250 nan 0.000 0.433 14 H N 1.992 121.048 119.070 -0.023 0.000 2.755 14 H HA 0.108 4.663 4.556 -0.001 0.000 0.273 14 H C -0.430 175.092 175.328 0.323 0.000 1.055 14 H CA -0.160 55.987 56.048 0.165 0.000 1.191 14 H CB 0.233 30.047 29.762 0.088 0.000 1.536 14 H HN 0.653 nan 8.280 nan 0.000 0.529 15 F N 0.083 120.068 119.950 0.058 0.000 3.071 15 F HA -0.200 4.327 4.527 -0.000 0.000 0.295 15 F C 1.006 176.816 175.800 0.016 0.000 0.919 15 F CA 0.156 58.165 58.000 0.014 0.000 1.050 15 F CB -1.960 37.045 39.000 0.007 0.000 1.040 15 F HN 0.038 nan 8.300 nan 0.000 0.692 16 V N 1.363 121.350 119.914 0.123 0.000 3.271 16 V HA 0.009 4.129 4.120 -0.000 0.000 0.327 16 V C 1.840 177.938 176.094 0.008 0.000 1.389 16 V CA 0.967 63.312 62.300 0.075 0.000 1.156 16 V CB 0.215 32.081 31.823 0.072 0.000 1.103 16 V HN 0.510 nan 8.190 nan 0.000 0.453 17 Q N 1.552 121.333 119.800 -0.031 0.000 2.291 17 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 17 Q C 1.247 177.197 176.000 -0.083 0.000 0.976 17 Q CA 2.087 57.832 55.803 -0.097 0.000 0.875 17 Q CB -0.810 27.839 28.738 -0.149 0.000 0.927 17 Q HN 0.821 nan 8.270 nan 0.000 0.450 18 N N 0.513 119.192 118.700 -0.036 0.000 2.336 18 N HA 0.055 4.795 4.740 -0.000 0.000 0.189 18 N C 0.369 175.862 175.510 -0.028 0.000 1.113 18 N CA -0.149 52.880 53.050 -0.035 0.000 0.858 18 N CB -0.026 38.453 38.487 -0.014 0.000 0.970 18 N HN 0.183 nan 8.380 nan 0.000 0.471 19 L N 1.068 122.279 121.223 -0.021 0.000 2.461 19 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 19 L C 0.135 176.989 176.870 -0.027 0.000 1.197 19 L CA 0.219 55.048 54.840 -0.018 0.000 0.836 19 L CB 0.154 42.208 42.059 -0.009 0.000 1.105 19 L HN 0.172 nan 8.230 nan 0.000 0.477 20 N N 0.385 119.067 118.700 -0.031 0.000 2.509 20 N HA 0.302 5.042 4.740 -0.000 0.000 0.280 20 N C -0.820 174.659 175.510 -0.051 0.000 1.306 20 N CA -0.940 52.089 53.050 -0.036 0.000 0.782 20 N CB 1.228 39.696 38.487 -0.031 0.000 1.493 20 N HN 0.547 nan 8.380 nan 0.000 0.498 21 N N -0.490 118.175 118.700 -0.058 0.000 2.725 21 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 21 N C 0.423 175.840 175.510 -0.155 0.000 1.031 21 N CA 0.305 53.305 53.050 -0.084 0.000 0.720 21 N CB -0.798 37.655 38.487 -0.056 0.000 0.930 21 N HN 0.318 nan 8.380 nan 0.000 0.543 22 V N -4.183 115.612 119.914 -0.199 0.000 3.565 22 V HA 0.231 4.351 4.120 -0.000 0.000 0.260 22 V C 0.810 176.580 176.094 -0.540 0.000 1.231 22 V CA 0.231 62.353 62.300 -0.296 0.000 1.100 22 V CB 0.668 32.394 31.823 -0.162 0.000 0.807 22 V HN 0.074 nan 8.190 nan 0.000 0.454 23 V N 2.503 122.095 119.914 -0.535 0.000 2.455 23 V HA 0.364 4.484 4.120 -0.000 0.000 0.273 23 V C 0.046 176.044 176.094 -0.160 0.000 1.045 23 V CA -0.360 61.565 62.300 -0.625 0.000 0.976 23 V CB 0.173 31.732 31.823 -0.441 0.000 0.993 23 V HN 0.359 nan 8.190 nan 0.000 0.475 24 F N 3.398 123.534 119.950 0.309 0.000 2.495 24 F HA 0.300 4.828 4.527 0.001 0.000 0.365 24 F C 1.436 177.437 175.800 0.335 0.000 1.090 24 F CA -0.183 58.029 58.000 0.355 0.000 1.235 24 F CB 0.550 39.832 39.000 0.470 0.000 1.119 24 F HN 0.640 nan 8.300 nan 0.000 0.562 25 T N -0.746 114.016 114.554 0.346 0.000 2.766 25 T HA 0.097 4.447 4.350 -0.000 0.000 0.295 25 T C 1.008 175.820 174.700 0.186 0.000 1.024 25 T CA -0.505 61.730 62.100 0.226 0.000 1.018 25 T CB 0.557 69.511 68.868 0.144 0.000 1.002 25 T HN 0.599 nan 8.240 nan 0.000 0.532 26 N N 0.106 118.876 118.700 0.117 0.000 2.188 26 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 26 N C 1.778 177.325 175.510 0.062 0.000 1.018 26 N CA 1.085 54.180 53.050 0.076 0.000 0.858 26 N CB -0.244 38.276 38.487 0.055 0.000 0.989 26 N HN 0.718 nan 8.380 nan 0.000 0.426 27 K N 1.650 122.086 120.400 0.061 0.000 2.009 27 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 27 K C 1.502 178.114 176.600 0.019 0.000 1.049 27 K CA 1.570 57.881 56.287 0.041 0.000 0.929 27 K CB -0.202 32.325 32.500 0.044 0.000 0.714 27 K HN 0.227 nan 8.250 nan 0.000 0.440 28 E N 0.265 120.496 120.200 0.051 0.000 2.085 28 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 28 E C 2.093 178.608 176.600 -0.142 0.000 0.994 28 E CA 1.636 58.052 56.400 0.026 0.000 0.801 28 E CB -0.234 29.585 29.700 0.199 0.000 0.743 28 E HN 0.282 nan 8.360 nan 0.000 0.453 29 L N 0.649 121.790 121.223 -0.137 0.000 2.046 29 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 29 L C 2.477 179.030 176.870 -0.527 0.000 1.077 29 L CA 0.967 55.550 54.840 -0.428 0.000 0.747 29 L CB -0.253 41.705 42.059 -0.170 0.000 0.896 29 L HN 0.059 nan 8.230 nan 0.000 0.432 30 E N 0.297 120.432 120.200 -0.109 0.000 2.110 30 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 30 E C 1.782 178.356 176.600 -0.042 0.000 0.988 30 E CA 1.105 57.540 56.400 0.057 0.000 0.804 30 E CB -0.095 29.651 29.700 0.076 0.000 0.745 30 E HN 0.342 nan 8.360 nan 0.000 0.458 31 D N -0.370 119.966 120.400 -0.108 0.000 2.178 31 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 31 D C 1.947 178.146 176.300 -0.168 0.000 0.980 31 D CA 0.764 54.703 54.000 -0.101 0.000 0.842 31 D CB -0.084 40.664 40.800 -0.086 0.000 0.948 31 D HN 0.278 nan 8.370 nan 0.000 0.472 32 I N 0.077 120.439 120.570 -0.346 0.000 2.286 32 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 32 I C 2.046 178.012 176.117 -0.253 0.000 1.104 32 I CA 0.816 61.860 61.300 -0.427 0.000 1.397 32 I CB -0.169 37.335 38.000 -0.827 0.000 1.072 32 I HN -0.027 nan 8.210 nan 0.000 0.417 33 Y N 0.796 121.053 120.300 -0.071 0.000 2.181 33 Y HA -0.180 4.368 4.550 -0.004 0.000 0.288 33 Y C 2.139 178.027 175.900 -0.021 0.000 1.146 33 Y CA 1.050 59.146 58.100 -0.007 0.000 1.164 33 Y CB -1.409 37.056 38.460 0.007 0.000 0.982 33 Y HN 0.247 nan 8.280 nan 0.000 0.515 34 N N 0.154 118.922 118.700 0.113 0.000 2.588 34 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 34 N C 1.247 176.770 175.510 0.022 0.000 1.094 34 N CA 0.395 53.478 53.050 0.055 0.000 0.921 34 N CB -0.258 38.245 38.487 0.027 0.000 0.959 34 N HN 0.344 nan 8.380 nan 0.000 0.448 35 L N -0.430 120.796 121.223 0.006 0.000 2.375 35 L HA 0.053 4.393 4.340 -0.000 0.000 0.215 35 L C 0.664 177.529 176.870 -0.008 0.000 1.108 35 L CA 0.382 55.213 54.840 -0.016 0.000 0.830 35 L CB 0.154 42.186 42.059 -0.045 0.000 0.959 35 L HN -0.070 nan 8.230 nan 0.000 0.457 36 S N 1.817 117.526 115.700 0.015 0.000 4.120 36 S HA 0.073 4.543 4.470 -0.000 0.000 0.196 36 S C 0.303 174.910 174.600 0.012 0.000 1.447 36 S CA -0.407 57.797 58.200 0.007 0.000 0.939 36 S CB -0.716 62.498 63.200 0.024 0.000 1.496 36 S HN 0.396 nan 8.310 nan 0.000 0.460 37 N N 1.845 120.547 118.700 0.003 0.000 3.209 37 N HA 0.207 4.947 4.740 -0.000 0.000 0.309 37 N C -0.598 174.910 175.510 -0.002 0.000 1.384 37 N CA -0.386 52.666 53.050 0.003 0.000 1.173 37 N CB 0.053 38.541 38.487 0.002 0.000 1.460 37 N HN 0.259 nan 8.380 nan 0.000 0.534 38 K N -0.402 119.996 120.400 -0.004 0.000 2.542 38 K HA 0.120 4.440 4.320 -0.000 0.000 0.259 38 K C 0.030 176.627 176.600 -0.006 0.000 0.932 38 K CA -0.678 55.605 56.287 -0.006 0.000 0.820 38 K CB 2.300 34.794 32.500 -0.011 0.000 1.345 38 K HN -0.082 nan 8.250 nan 0.000 0.432 39 E N 1.617 121.814 120.200 -0.006 0.000 2.086 39 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 39 E C 0.752 177.348 176.600 -0.006 0.000 1.012 39 E CA 2.124 58.521 56.400 -0.005 0.000 0.812 39 E CB 0.225 29.922 29.700 -0.005 0.000 0.743 39 E HN 0.527 nan 8.360 nan 0.000 0.453 40 E N -0.969 119.226 120.200 -0.008 0.000 2.204 40 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 40 E C 1.965 178.558 176.600 -0.011 0.000 0.990 40 E CA 1.666 58.060 56.400 -0.010 0.000 0.821 40 E CB -0.310 29.383 29.700 -0.011 0.000 0.750 40 E HN 0.260 nan 8.360 nan 0.000 0.477 41 T N 0.446 114.992 114.554 -0.013 0.000 2.937 41 T HA 0.001 4.351 4.350 -0.000 0.000 0.260 41 T C 1.482 176.177 174.700 -0.007 0.000 1.051 41 T CA 0.495 62.586 62.100 -0.015 0.000 1.141 41 T CB -0.044 68.813 68.868 -0.019 0.000 0.879 41 T HN 0.063 nan 8.240 nan 0.000 0.459 42 K N 1.315 121.713 120.400 -0.004 0.000 2.097 42 K HA -0.283 4.037 4.320 -0.000 0.000 0.214 42 K C 2.235 178.834 176.600 -0.001 0.000 1.052 42 K CA 1.975 58.261 56.287 -0.002 0.000 0.932 42 K CB -0.231 32.266 32.500 -0.004 0.000 0.716 42 K HN 0.549 nan 8.250 nan 0.000 0.455 43 E N 0.186 120.386 120.200 -0.000 0.000 2.023 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 43 E C 2.069 178.676 176.600 0.012 0.000 1.003 43 E CA 1.356 57.757 56.400 0.003 0.000 0.809 43 E CB -0.263 29.438 29.700 0.002 0.000 0.755 43 E HN 0.066 nan 8.360 nan 0.000 0.449 44 V N 1.679 121.599 119.914 0.011 0.000 2.490 44 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 44 V C 2.132 178.260 176.094 0.056 0.000 1.061 44 V CA 1.141 63.455 62.300 0.024 0.000 1.064 44 V CB -0.247 31.575 31.823 -0.001 0.000 0.670 44 V HN 0.317 nan 8.190 nan 0.000 0.461 45 L N -0.405 120.843 121.223 0.042 0.000 2.042 45 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 45 L C 2.623 179.535 176.870 0.069 0.000 1.076 45 L CA 2.156 57.044 54.840 0.080 0.000 0.749 45 L CB -0.384 41.698 42.059 0.039 0.000 0.893 45 L HN 0.358 nan 8.230 nan 0.000 0.432 46 K N -0.639 119.772 120.400 0.018 0.000 2.063 46 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 46 K C 1.964 178.576 176.600 0.021 0.000 1.048 46 K CA 1.057 57.337 56.287 -0.012 0.000 0.928 46 K CB -0.100 32.393 32.500 -0.011 0.000 0.713 46 K HN 0.179 nan 8.250 nan 0.000 0.442 47 L N 0.196 121.456 121.223 0.062 0.000 2.042 47 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 47 L C 2.251 179.208 176.870 0.145 0.000 1.076 47 L CA 1.600 56.492 54.840 0.086 0.000 0.749 47 L CB -1.234 40.878 42.059 0.089 0.000 0.893 47 L HN 0.118 nan 8.230 nan 0.000 0.432 48 F N 1.332 121.285 119.950 0.005 0.000 2.046 48 F HA -0.246 4.276 4.527 -0.009 0.000 0.297 48 F C 2.525 178.355 175.800 0.050 0.000 1.123 48 F CA 1.685 59.712 58.000 0.046 0.000 1.199 48 F CB -0.331 38.718 39.000 0.082 0.000 0.972 48 F HN 0.041 nan 8.300 nan 0.000 0.474 49 K N -0.280 120.071 120.400 -0.082 0.000 2.113 49 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 49 K C 1.966 178.483 176.600 -0.139 0.000 1.047 49 K CA 1.662 57.780 56.287 -0.281 0.000 0.928 49 K CB -0.617 31.633 32.500 -0.417 0.000 0.716 49 K HN 0.241 nan 8.250 nan 0.000 0.446 50 L N 1.544 122.729 121.223 -0.062 0.000 2.046 50 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 50 L C 2.278 179.159 176.870 0.019 0.000 1.077 50 L CA 1.679 56.514 54.840 -0.009 0.000 0.747 50 L CB -0.442 41.627 42.059 0.016 0.000 0.896 50 L HN 0.012 nan 8.230 nan 0.000 0.432 51 K N -0.442 119.959 120.400 0.002 0.000 2.026 51 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 51 K C 2.147 178.772 176.600 0.042 0.000 1.048 51 K CA 1.235 57.538 56.287 0.025 0.000 0.929 51 K CB -0.658 31.852 32.500 0.017 0.000 0.713 51 K HN 0.156 nan 8.250 nan 0.000 0.439 52 V N 2.492 122.355 119.914 -0.084 0.000 2.287 52 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 52 V C 2.058 178.318 176.094 0.277 0.000 1.053 52 V CA 1.890 64.215 62.300 0.041 0.000 1.027 52 V CB -0.550 31.262 31.823 -0.018 0.000 0.646 52 V HN 0.322 nan 8.190 nan 0.000 0.447 53 N N 0.052 118.837 118.700 0.141 0.000 2.043 53 N HA -0.235 4.505 4.740 -0.000 0.000 0.193 53 N C 1.937 177.613 175.510 0.277 0.000 1.037 53 N CA 1.884 55.036 53.050 0.170 0.000 0.851 53 N CB -0.496 38.036 38.487 0.075 0.000 1.027 53 N HN 0.661 nan 8.380 nan 0.000 0.422 54 Q N -0.225 119.710 119.800 0.224 0.000 2.096 54 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 54 Q C 1.989 178.177 176.000 0.313 0.000 0.982 54 Q CA 1.145 57.087 55.803 0.232 0.000 0.850 54 Q CB -0.232 28.608 28.738 0.169 0.000 0.901 54 Q HN 0.327 nan 8.270 nan 0.000 0.422 55 F N 0.031 120.080 119.950 0.165 0.000 2.069 55 F HA -0.279 4.244 4.527 -0.006 0.000 0.298 55 F C 1.695 177.634 175.800 0.233 0.000 1.113 55 F CA 1.745 59.814 58.000 0.114 0.000 1.214 55 F CB -0.438 38.567 39.000 0.010 0.000 0.978 55 F HN 0.128 nan 8.300 nan 0.000 0.474 56 Y N 0.483 121.049 120.300 0.444 0.000 2.128 56 Y HA -0.228 4.320 4.550 -0.003 0.000 0.284 56 Y C 2.649 178.867 175.900 0.530 0.000 1.154 56 Y CA 2.029 60.469 58.100 0.565 0.000 1.149 56 Y CB -0.775 38.045 38.460 0.600 0.000 0.976 56 Y HN -0.031 nan 8.280 nan 0.000 0.505 57 R N -1.494 119.324 120.500 0.531 0.000 2.120 57 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 57 R C 1.997 178.481 176.300 0.307 0.000 1.123 57 R CA 1.588 57.923 56.100 0.393 0.000 0.975 57 R CB -0.493 29.970 30.300 0.272 0.000 0.866 57 R HN 0.424 nan 8.270 nan 0.000 0.446 58 H N 0.098 119.261 119.070 0.155 0.000 2.357 58 H HA 0.008 4.569 4.556 0.008 0.000 0.301 58 H C 1.865 177.214 175.328 0.035 0.000 1.082 58 H CA 1.724 57.801 56.048 0.048 0.000 1.342 58 H CB 0.004 29.710 29.762 -0.093 0.000 1.389 58 H HN 0.255 nan 8.280 nan 0.000 0.511 59 A N 0.046 122.905 122.820 0.065 0.000 1.845 59 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 59 A C 2.149 179.893 177.584 0.266 0.000 1.195 59 A CA 1.641 53.700 52.037 0.036 0.000 0.616 59 A CB -1.188 17.701 19.000 -0.185 0.000 0.832 59 A HN 0.466 nan 8.150 nan 0.000 0.443 60 F N 0.529 120.721 119.950 0.403 0.000 2.293 60 F HA 0.006 4.533 4.527 -0.001 0.000 0.300 60 F C 2.595 178.500 175.800 0.176 0.000 1.086 60 F CA 0.790 58.973 58.000 0.304 0.000 1.375 60 F CB -0.658 38.493 39.000 0.253 0.000 1.045 60 F HN 0.301 nan 8.300 nan 0.000 0.516 61 G N 0.358 109.332 108.800 0.290 0.000 2.442 61 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 61 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 61 G C 1.741 176.734 174.900 0.154 0.000 1.141 61 G CA 0.963 46.159 45.100 0.159 0.000 0.763 61 G HN 0.376 nan 8.290 nan 0.000 0.554 62 I N -0.069 120.602 120.570 0.169 0.000 2.286 62 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 62 I C 2.701 178.984 176.117 0.276 0.000 1.104 62 I CA 0.485 61.950 61.300 0.275 0.000 1.397 62 I CB -0.051 38.081 38.000 0.220 0.000 1.072 62 I HN 0.130 nan 8.210 nan 0.000 0.417 63 V N 0.999 121.043 119.914 0.217 0.000 2.427 63 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 63 V C 1.840 177.921 176.094 -0.022 0.000 1.051 63 V CA 2.296 64.655 62.300 0.097 0.000 1.048 63 V CB -0.603 31.234 31.823 0.023 0.000 0.666 63 V HN 0.470 nan 8.190 nan 0.000 0.456 64 N N -0.065 118.676 118.700 0.069 0.000 2.084 64 N HA -0.163 4.576 4.740 -0.000 0.000 0.190 64 N C 1.375 176.858 175.510 -0.046 0.000 1.030 64 N CA 1.713 54.778 53.050 0.026 0.000 0.849 64 N CB -0.158 38.375 38.487 0.076 0.000 1.012 64 N HN 0.483 nan 8.380 nan 0.000 0.423 65 D N -0.850 119.513 120.400 -0.061 0.000 2.289 65 D HA -0.013 4.627 4.640 -0.000 0.000 0.207 65 D C 0.280 176.337 176.300 -0.405 0.000 0.966 65 D CA 0.919 54.780 54.000 -0.232 0.000 0.868 65 D CB 0.211 40.802 40.800 -0.348 0.000 0.943 65 D HN 0.373 nan 8.370 nan 0.000 0.514 66 Y N -0.349 119.988 120.300 0.061 0.000 2.682 66 Y HA 0.136 4.686 4.550 0.000 0.000 0.251 66 Y C 0.987 176.667 175.900 -0.365 0.000 1.172 66 Y CA -0.565 57.518 58.100 -0.028 0.000 1.186 66 Y CB -0.687 37.726 38.460 -0.077 0.000 1.216 66 Y HN -0.072 nan 8.280 nan 0.000 0.540 67 N N -0.565 117.832 118.700 -0.505 0.000 2.588 67 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 67 N C 1.896 177.057 175.510 -0.581 0.000 1.094 67 N CA 1.291 53.629 53.050 -1.187 0.000 0.921 67 N CB -0.406 37.604 38.487 -0.795 0.000 0.959 67 N HN 0.295 nan 8.380 nan 0.000 0.448 68 G N -0.328 108.250 108.800 -0.369 0.000 2.511 68 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 68 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 68 G C 0.269 174.699 174.900 -0.783 0.000 1.133 68 G CA -0.122 44.508 45.100 -0.784 0.000 0.792 68 G HN 0.337 nan 8.290 nan 0.000 0.539 69 L N 1.350 122.139 121.223 -0.722 0.000 2.281 69 L HA 0.422 4.762 4.340 -0.000 0.000 0.285 69 L C 1.266 177.951 176.870 -0.308 0.000 1.074 69 L CA -0.487 53.878 54.840 -0.793 0.000 0.817 69 L CB 1.108 42.590 42.059 -0.961 0.000 1.168 69 L HN -0.033 nan 8.230 nan 0.000 0.434 70 L N 3.357 124.416 121.223 -0.274 0.000 1.990 70 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 70 L C 1.868 178.605 176.870 -0.222 0.000 1.072 70 L CA 1.705 56.443 54.840 -0.169 0.000 0.755 70 L CB -0.821 41.125 42.059 -0.189 0.000 0.889 70 L HN 0.670 nan 8.230 nan 0.000 0.432 71 E N -1.373 118.582 120.200 -0.408 0.000 2.515 71 E HA -0.207 4.143 4.350 -0.000 0.000 0.201 71 E C 1.772 178.181 176.600 -0.319 0.000 1.071 71 E CA 0.475 56.542 56.400 -0.555 0.000 0.880 71 E CB -0.516 28.417 29.700 -1.278 0.000 0.828 71 E HN 0.681 nan 8.360 nan 0.000 0.540 72 Y N 0.378 120.520 120.300 -0.263 0.000 2.224 72 Y HA -0.169 4.381 4.550 -0.001 0.000 0.289 72 Y C 1.822 177.689 175.900 -0.056 0.000 1.146 72 Y CA 1.297 59.317 58.100 -0.134 0.000 1.182 72 Y CB -0.120 38.272 38.460 -0.113 0.000 0.983 72 Y HN -0.141 nan 8.280 nan 0.000 0.524 73 K N 0.194 119.970 120.400 -1.040 0.000 2.025 73 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 73 K C 2.168 178.615 176.600 -0.254 0.000 1.049 73 K CA 1.568 57.395 56.287 -0.765 0.000 0.933 73 K CB -0.194 31.886 32.500 -0.700 0.000 0.714 73 K HN 0.388 nan 8.250 nan 0.000 0.438 74 E N 1.340 121.397 120.200 -0.238 0.000 2.086 74 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 74 E C 1.677 178.260 176.600 -0.028 0.000 1.012 74 E CA 1.712 58.038 56.400 -0.123 0.000 0.812 74 E CB -0.276 29.308 29.700 -0.192 0.000 0.743 74 E HN 0.318 nan 8.360 nan 0.000 0.453 75 I N -0.281 120.281 120.570 -0.013 0.000 2.226 75 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 75 I C 2.207 178.359 176.117 0.059 0.000 1.100 75 I CA 1.173 62.507 61.300 0.056 0.000 1.374 75 I CB -0.375 37.677 38.000 0.088 0.000 1.057 75 I HN 0.160 nan 8.210 nan 0.000 0.413 76 F N 1.990 121.894 119.950 -0.078 0.000 2.075 76 F HA -0.227 4.302 4.527 0.003 0.000 0.297 76 F C 2.220 178.020 175.800 -0.001 0.000 1.113 76 F CA 2.000 59.964 58.000 -0.060 0.000 1.218 76 F CB -0.533 38.392 39.000 -0.125 0.000 0.984 76 F HN 0.043 nan 8.300 nan 0.000 0.472 77 N N -0.440 118.327 118.700 0.112 0.000 2.166 77 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 77 N C 1.824 177.328 175.510 -0.010 0.000 1.019 77 N CA 1.295 54.368 53.050 0.039 0.000 0.856 77 N CB -0.124 38.391 38.487 0.047 0.000 0.993 77 N HN 0.226 nan 8.380 nan 0.000 0.426 78 M N 0.436 120.028 119.600 -0.014 0.000 2.159 78 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 78 M C 1.974 178.239 176.300 -0.059 0.000 1.063 78 M CA 1.328 56.610 55.300 -0.029 0.000 1.110 78 M CB -0.769 31.836 32.600 0.007 0.000 1.374 78 M HN 0.291 nan 8.290 nan 0.000 0.411 79 M N -1.401 118.132 119.600 -0.111 0.000 2.086 79 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 79 M C 2.012 178.228 176.300 -0.140 0.000 1.067 79 M CA 1.768 56.964 55.300 -0.174 0.000 1.116 79 M CB -0.539 31.797 32.600 -0.441 0.000 1.348 79 M HN 0.071 nan 8.290 nan 0.000 0.407 80 F N 0.109 119.952 119.950 -0.178 0.000 2.407 80 F HA -0.058 4.473 4.527 0.008 0.000 0.299 80 F C 2.024 177.805 175.800 -0.030 0.000 1.097 80 F CA 0.809 58.756 58.000 -0.090 0.000 1.422 80 F CB -0.267 38.574 39.000 -0.265 0.000 1.067 80 F HN 0.048 nan 8.300 nan 0.000 0.539 81 L N -0.428 120.832 121.223 0.063 0.000 2.109 81 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 81 L C 2.247 179.114 176.870 -0.005 0.000 1.086 81 L CA 1.243 56.103 54.840 0.033 0.000 0.760 81 L CB -0.450 41.602 42.059 -0.011 0.000 0.910 81 L HN 0.037 nan 8.230 nan 0.000 0.437 82 K N -0.068 120.302 120.400 -0.049 0.000 2.025 82 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 82 K C 2.038 178.541 176.600 -0.163 0.000 1.049 82 K CA 0.940 57.174 56.287 -0.087 0.000 0.933 82 K CB -0.241 32.213 32.500 -0.077 0.000 0.714 82 K HN 0.172 nan 8.250 nan 0.000 0.438 83 L N 1.215 122.292 121.223 -0.243 0.000 2.079 83 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 83 L C 2.298 178.832 176.870 -0.559 0.000 1.081 83 L CA 1.697 56.189 54.840 -0.580 0.000 0.752 83 L CB -0.631 40.957 42.059 -0.785 0.000 0.896 83 L HN 0.183 nan 8.230 nan 0.000 0.433 84 S N -1.052 114.594 115.700 -0.089 0.000 2.399 84 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 84 S C 1.909 176.521 174.600 0.019 0.000 1.022 84 S CA 1.337 59.626 58.200 0.149 0.000 0.983 84 S CB -0.074 63.340 63.200 0.358 0.000 0.803 84 S HN 0.377 nan 8.310 nan 0.000 0.480 85 V N 1.108 120.992 119.914 -0.050 0.000 2.407 85 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 85 V C 2.418 178.474 176.094 -0.065 0.000 1.041 85 V CA 1.433 63.711 62.300 -0.037 0.000 1.040 85 V CB -0.569 31.227 31.823 -0.045 0.000 0.671 85 V HN 0.397 nan 8.190 nan 0.000 0.455 86 V N -0.459 119.359 119.914 -0.159 0.000 2.392 86 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 86 V C 2.290 178.374 176.094 -0.017 0.000 1.059 86 V CA 1.922 64.141 62.300 -0.136 0.000 1.051 86 V CB -0.823 30.858 31.823 -0.237 0.000 0.658 86 V HN 0.429 nan 8.190 nan 0.000 0.455 87 F N 0.692 120.583 119.950 -0.099 0.000 2.333 87 F HA -0.106 4.421 4.527 0.000 0.000 0.300 87 F C 2.225 177.974 175.800 -0.086 0.000 1.083 87 F CA 0.732 58.661 58.000 -0.119 0.000 1.395 87 F CB -0.968 37.878 39.000 -0.257 0.000 1.056 87 F HN 0.286 nan 8.300 nan 0.000 0.529 88 D N -0.607 119.863 120.400 0.117 0.000 2.117 88 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 88 D C 2.241 178.559 176.300 0.031 0.000 0.987 88 D CA 1.780 55.817 54.000 0.061 0.000 0.829 88 D CB -0.540 40.283 40.800 0.039 0.000 0.961 88 D HN 0.200 nan 8.370 nan 0.000 0.460 89 T N 0.695 115.262 114.554 0.022 0.000 2.737 89 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 89 T C 1.907 176.596 174.700 -0.018 0.000 1.038 89 T CA 1.284 63.381 62.100 -0.005 0.000 1.144 89 T CB -0.195 68.663 68.868 -0.017 0.000 0.866 89 T HN 0.041 nan 8.240 nan 0.000 0.434 90 Q N 1.368 121.171 119.800 0.004 0.000 2.077 90 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 90 Q C 2.229 178.192 176.000 -0.062 0.000 0.989 90 Q CA 1.666 57.439 55.803 -0.050 0.000 0.853 90 Q CB -0.226 28.536 28.738 0.041 0.000 0.907 90 Q HN 0.368 nan 8.270 nan 0.000 0.418 91 R N -0.511 119.968 120.500 -0.035 0.000 2.241 91 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 91 R C 1.735 178.011 176.300 -0.040 0.000 1.101 91 R CA 1.340 57.409 56.100 -0.051 0.000 0.995 91 R CB 0.061 30.338 30.300 -0.039 0.000 0.870 91 R HN 0.218 nan 8.270 nan 0.000 0.463 92 K N -0.374 120.006 120.400 -0.033 0.000 2.354 92 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 92 K C 0.206 176.782 176.600 -0.039 0.000 1.045 92 K CA 0.415 56.684 56.287 -0.030 0.000 1.026 92 K CB 0.767 33.254 32.500 -0.021 0.000 0.866 92 K HN -0.017 nan 8.250 nan 0.000 0.530 93 E N 0.330 120.498 120.200 -0.054 0.000 4.044 93 E HA 0.183 4.533 4.350 -0.000 0.000 0.216 93 E C 0.210 176.758 176.600 -0.087 0.000 1.104 93 E CA -0.090 56.272 56.400 -0.064 0.000 1.383 93 E CB 1.194 30.854 29.700 -0.066 0.000 1.195 93 E HN 0.143 nan 8.360 nan 0.000 0.442 94 A N 1.140 123.913 122.820 -0.077 0.000 2.024 94 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 94 A C 1.450 178.988 177.584 -0.077 0.000 1.164 94 A CA 1.192 53.178 52.037 -0.084 0.000 0.643 94 A CB 0.013 18.978 19.000 -0.058 0.000 0.806 94 A HN 0.111 nan 8.150 nan 0.000 0.451 95 N N -0.225 118.438 118.700 -0.061 0.000 2.282 95 N HA 0.024 4.764 4.740 -0.000 0.000 0.240 95 N C -0.568 174.911 175.510 -0.052 0.000 1.182 95 N CA -0.088 52.931 53.050 -0.051 0.000 0.874 95 N CB 0.174 38.640 38.487 -0.034 0.000 1.126 95 N HN 0.376 nan 8.380 nan 0.000 0.516 96 N N 1.999 120.660 118.700 -0.066 0.000 2.645 96 N HA 0.033 4.773 4.740 -0.000 0.000 0.233 96 N C 1.476 176.945 175.510 -0.068 0.000 1.058 96 N CA -0.163 52.852 53.050 -0.058 0.000 0.942 96 N CB 0.849 39.302 38.487 -0.058 0.000 1.210 96 N HN -0.132 nan 8.380 nan 0.000 0.512 97 V N 1.617 121.499 119.914 -0.054 0.000 2.278 97 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 97 V C 1.819 177.884 176.094 -0.048 0.000 1.062 97 V CA 1.437 63.706 62.300 -0.051 0.000 1.038 97 V CB -0.441 31.363 31.823 -0.032 0.000 0.646 97 V HN 0.408 nan 8.190 nan 0.000 0.447 98 E N 0.327 120.503 120.200 -0.039 0.000 2.106 98 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 98 E C 2.233 178.808 176.600 -0.041 0.000 0.984 98 E CA 1.807 58.187 56.400 -0.032 0.000 0.806 98 E CB -0.401 29.284 29.700 -0.025 0.000 0.750 98 E HN 0.774 nan 8.360 nan 0.000 0.458 99 Q N 0.726 120.493 119.800 -0.054 0.000 2.167 99 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 99 Q C 2.055 177.998 176.000 -0.094 0.000 0.970 99 Q CA 0.905 56.669 55.803 -0.064 0.000 0.855 99 Q CB -0.234 28.464 28.738 -0.067 0.000 0.911 99 Q HN 0.297 nan 8.270 nan 0.000 0.438 100 I N -0.036 120.457 120.570 -0.129 0.000 2.394 100 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 100 I C 2.005 178.058 176.117 -0.105 0.000 1.136 100 I CA 1.104 62.274 61.300 -0.216 0.000 1.425 100 I CB -0.167 37.677 38.000 -0.260 0.000 1.079 100 I HN 0.173 nan 8.210 nan 0.000 0.425 101 K N 0.241 120.612 120.400 -0.048 0.000 2.057 101 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 101 K C 2.246 178.851 176.600 0.009 0.000 1.050 101 K CA 0.899 57.187 56.287 0.001 0.000 0.935 101 K CB -0.141 32.359 32.500 -0.001 0.000 0.715 101 K HN 0.015 nan 8.250 nan 0.000 0.439 102 R N 1.914 122.407 120.500 -0.012 0.000 2.081 102 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 102 R C 1.559 177.861 176.300 0.003 0.000 1.131 102 R CA 1.613 57.709 56.100 -0.008 0.000 0.960 102 R CB -0.598 29.690 30.300 -0.020 0.000 0.856 102 R HN 0.156 nan 8.270 nan 0.000 0.436 103 N N 0.254 118.954 118.700 -0.001 0.000 2.223 103 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 103 N C 1.690 177.266 175.510 0.110 0.000 1.016 103 N CA 1.506 54.579 53.050 0.038 0.000 0.863 103 N CB -0.144 38.358 38.487 0.024 0.000 0.983 103 N HN 0.323 nan 8.380 nan 0.000 0.429 104 I N 0.585 121.237 120.570 0.137 0.000 2.202 104 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 104 I C 2.175 178.337 176.117 0.075 0.000 1.091 104 I CA 0.917 62.310 61.300 0.155 0.000 1.368 104 I CB -0.277 37.821 38.000 0.163 0.000 1.058 104 I HN 0.056 nan 8.210 nan 0.000 0.410 105 A N 0.683 123.531 122.820 0.048 0.000 2.019 105 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 105 A C 2.269 179.861 177.584 0.013 0.000 1.164 105 A CA 1.381 53.433 52.037 0.026 0.000 0.644 105 A CB -0.746 18.263 19.000 0.015 0.000 0.805 105 A HN 0.406 nan 8.150 nan 0.000 0.449 106 I N -0.523 120.052 120.570 0.008 0.000 2.353 106 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 106 I C 2.236 178.346 176.117 -0.012 0.000 1.119 106 I CA 0.743 62.037 61.300 -0.011 0.000 1.417 106 I CB -0.164 37.820 38.000 -0.027 0.000 1.078 106 I HN 0.296 nan 8.210 nan 0.000 0.421 107 L N 0.060 121.277 121.223 -0.009 0.000 2.046 107 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 107 L C 2.153 179.076 176.870 0.088 0.000 1.077 107 L CA 1.224 56.074 54.840 0.016 0.000 0.747 107 L CB -0.725 41.306 42.059 -0.047 0.000 0.896 107 L HN 0.283 nan 8.230 nan 0.000 0.432 108 D N 0.262 120.685 120.400 0.038 0.000 2.092 108 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 108 D C 2.065 178.345 176.300 -0.033 0.000 0.994 108 D CA 1.296 55.294 54.000 -0.002 0.000 0.828 108 D CB -0.060 40.741 40.800 0.002 0.000 0.963 108 D HN 0.388 nan 8.370 nan 0.000 0.450 109 E N 0.276 120.466 120.200 -0.018 0.000 2.130 109 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 109 E C 2.370 178.948 176.600 -0.036 0.000 0.998 109 E CA 0.565 56.949 56.400 -0.027 0.000 0.806 109 E CB -0.063 29.625 29.700 -0.021 0.000 0.738 109 E HN 0.355 nan 8.360 nan 0.000 0.459 110 I N 0.479 121.041 120.570 -0.013 0.000 2.252 110 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 110 I C 2.453 178.520 176.117 -0.083 0.000 1.102 110 I CA 1.035 62.331 61.300 -0.007 0.000 1.385 110 I CB -0.214 37.848 38.000 0.103 0.000 1.064 110 I HN 0.178 nan 8.210 nan 0.000 0.414 111 M N 0.283 119.791 119.600 -0.152 0.000 2.132 111 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 111 M C 2.600 178.741 176.300 -0.266 0.000 1.065 111 M CA 1.832 56.893 55.300 -0.398 0.000 1.122 111 M CB -0.495 31.707 32.600 -0.663 0.000 1.365 111 M HN 0.273 nan 8.290 nan 0.000 0.411 112 A N 0.522 123.245 122.820 -0.161 0.000 1.933 112 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 112 A C 2.115 179.666 177.584 -0.056 0.000 1.175 112 A CA 1.973 53.960 52.037 -0.083 0.000 0.628 112 A CB -0.521 18.445 19.000 -0.057 0.000 0.814 112 A HN 0.311 nan 8.150 nan 0.000 0.444 113 K N 0.382 120.746 120.400 -0.059 0.000 2.148 113 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 113 K C 1.878 178.457 176.600 -0.035 0.000 1.050 113 K CA 1.602 57.861 56.287 -0.046 0.000 0.942 113 K CB -0.589 31.887 32.500 -0.040 0.000 0.724 113 K HN 0.307 nan 8.250 nan 0.000 0.446 114 A N 0.796 123.593 122.820 -0.037 0.000 1.897 114 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 114 A C 1.710 179.309 177.584 0.024 0.000 1.181 114 A CA 1.788 53.823 52.037 -0.002 0.000 0.620 114 A CB -0.633 18.361 19.000 -0.010 0.000 0.821 114 A HN 0.385 nan 8.150 nan 0.000 0.443 115 D N -0.338 120.090 120.400 0.047 0.000 2.144 115 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 115 D C 1.761 178.051 176.300 -0.016 0.000 0.984 115 D CA 1.520 55.546 54.000 0.044 0.000 0.834 115 D CB -0.443 40.408 40.800 0.085 0.000 0.955 115 D HN 0.645 nan 8.370 nan 0.000 0.465 116 N N 0.535 119.221 118.700 -0.025 0.000 2.080 116 N HA -0.150 4.590 4.740 -0.000 0.000 0.189 116 N C 1.097 176.570 175.510 -0.061 0.000 1.036 116 N CA 1.475 54.498 53.050 -0.046 0.000 0.846 116 N CB 0.100 38.551 38.487 -0.060 0.000 1.015 116 N HN -0.128 nan 8.380 nan 0.000 0.423 117 D N -0.151 120.213 120.400 -0.060 0.000 2.218 117 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 117 D C 1.830 178.121 176.300 -0.014 0.000 0.976 117 D CA 0.402 54.352 54.000 -0.083 0.000 0.853 117 D CB -0.281 40.524 40.800 0.007 0.000 0.939 117 D HN 0.309 nan 8.370 nan 0.000 0.481 118 L N 0.658 121.879 121.223 -0.004 0.000 2.005 118 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 118 L C 2.030 178.820 176.870 -0.135 0.000 1.072 118 L CA 1.609 56.410 54.840 -0.065 0.000 0.744 118 L CB -0.664 41.280 42.059 -0.192 0.000 0.895 118 L HN -0.158 nan 8.230 nan 0.000 0.433 119 S N -1.285 114.339 115.700 -0.126 0.000 2.419 119 S HA -0.237 4.233 4.470 -0.000 0.000 0.235 119 S C 1.788 176.334 174.600 -0.090 0.000 1.019 119 S CA 1.527 59.659 58.200 -0.113 0.000 0.982 119 S CB -0.718 62.441 63.200 -0.068 0.000 0.789 119 S HN 0.627 nan 8.310 nan 0.000 0.490 120 Y N 1.312 121.472 120.300 -0.233 0.000 2.153 120 Y HA -0.014 4.536 4.550 0.001 0.000 0.289 120 Y C 1.712 177.437 175.900 -0.291 0.000 1.127 120 Y CA 1.002 58.913 58.100 -0.314 0.000 1.131 120 Y CB -0.624 37.533 38.460 -0.505 0.000 0.995 120 Y HN 0.240 nan 8.280 nan 0.000 0.505 121 F N -0.401 119.419 119.950 -0.218 0.000 2.293 121 F HA -0.176 4.351 4.527 0.000 0.000 0.300 121 F C 2.251 177.870 175.800 -0.303 0.000 1.086 121 F CA 0.976 58.794 58.000 -0.304 0.000 1.375 121 F CB -0.305 38.574 39.000 -0.201 0.000 1.045 121 F HN 0.041 nan 8.300 nan 0.000 0.516 122 I N -0.364 120.146 120.570 -0.101 0.000 2.353 122 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 122 I C 2.369 178.455 176.117 -0.052 0.000 1.119 122 I CA 1.386 62.645 61.300 -0.069 0.000 1.417 122 I CB -0.417 37.531 38.000 -0.086 0.000 1.078 122 I HN 0.115 nan 8.210 nan 0.000 0.421 123 S N -0.280 115.330 115.700 -0.149 0.000 2.607 123 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 123 S C 1.547 176.021 174.600 -0.209 0.000 0.969 123 S CA 0.383 58.491 58.200 -0.154 0.000 0.927 123 S CB 0.045 63.144 63.200 -0.169 0.000 0.772 123 S HN 0.387 nan 8.310 nan 0.000 0.533 124 Q N 0.815 120.472 119.800 -0.239 0.000 2.246 124 Q HA 0.323 4.663 4.340 -0.000 0.000 0.222 124 Q C -0.229 175.730 176.000 -0.069 0.000 0.851 124 Q CA 0.094 55.773 55.803 -0.206 0.000 0.945 124 Q CB 0.261 28.815 28.738 -0.306 0.000 1.122 124 Q HN 0.503 nan 8.270 nan 0.000 0.508 125 N N 1.295 119.985 118.700 -0.016 0.000 2.804 125 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 125 N C 0.608 176.194 175.510 0.127 0.000 1.250 125 N CA 0.005 53.093 53.050 0.062 0.000 0.820 125 N CB 0.648 39.179 38.487 0.074 0.000 1.156 125 N HN -0.153 nan 8.380 nan 0.000 0.512 126 K N 0.909 121.360 120.400 0.085 0.000 2.063 126 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 126 K C 1.468 178.146 176.600 0.131 0.000 1.048 126 K CA 0.877 57.219 56.287 0.092 0.000 0.928 126 K CB -0.308 32.227 32.500 0.058 0.000 0.713 126 K HN 0.610 nan 8.250 nan 0.000 0.442 127 N N 0.418 119.201 118.700 0.138 0.000 2.021 127 N HA -0.241 4.499 4.740 -0.000 0.000 0.198 127 N C 1.928 177.583 175.510 0.241 0.000 1.041 127 N CA 1.572 54.719 53.050 0.163 0.000 0.862 127 N CB -0.245 38.339 38.487 0.162 0.000 1.048 127 N HN 0.129 nan 8.380 nan 0.000 0.427 128 F N 1.715 121.762 119.950 0.161 0.000 2.095 128 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 128 F C 2.623 178.599 175.800 0.294 0.000 1.104 128 F CA 1.685 59.819 58.000 0.224 0.000 1.232 128 F CB -0.522 38.510 39.000 0.052 0.000 0.987 128 F HN 0.207 nan 8.300 nan 0.000 0.475 129 Q N 0.109 120.031 119.800 0.203 0.000 2.077 129 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 129 Q C 2.113 178.190 176.000 0.129 0.000 0.989 129 Q CA 2.359 58.242 55.803 0.134 0.000 0.853 129 Q CB -0.379 28.445 28.738 0.143 0.000 0.907 129 Q HN 0.601 nan 8.270 nan 0.000 0.418 130 E N 0.546 120.820 120.200 0.123 0.000 2.031 130 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 130 E C 2.104 178.781 176.600 0.128 0.000 0.994 130 E CA 0.953 57.419 56.400 0.110 0.000 0.800 130 E CB -0.167 29.582 29.700 0.081 0.000 0.752 130 E HN 0.290 nan 8.360 nan 0.000 0.447 131 L N -0.276 121.037 121.223 0.150 0.000 2.079 131 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 131 L C 2.380 179.444 176.870 0.324 0.000 1.081 131 L CA 1.115 56.078 54.840 0.205 0.000 0.752 131 L CB -0.387 41.838 42.059 0.276 0.000 0.896 131 L HN 0.311 nan 8.230 nan 0.000 0.433 132 W N 1.531 122.832 121.300 0.002 0.000 2.354 132 W HA -0.212 4.449 4.660 0.002 0.000 0.315 132 W C 2.184 178.725 176.519 0.038 0.000 1.206 132 W CA 1.911 59.225 57.345 -0.051 0.000 1.290 132 W CB -0.151 29.118 29.460 -0.319 0.000 1.152 132 W HN 0.159 nan 8.180 nan 0.000 0.489 133 D N -0.326 120.257 120.400 0.305 0.000 2.123 133 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 133 D C 1.987 178.315 176.300 0.046 0.000 0.992 133 D CA 1.785 55.892 54.000 0.179 0.000 0.833 133 D CB -0.496 40.408 40.800 0.173 0.000 0.954 133 D HN 0.110 nan 8.370 nan 0.000 0.455 134 K N 0.240 120.690 120.400 0.083 0.000 2.147 134 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 134 K C 1.905 178.503 176.600 -0.003 0.000 1.049 134 K CA 1.111 57.441 56.287 0.070 0.000 0.936 134 K CB -0.024 32.551 32.500 0.125 0.000 0.722 134 K HN 0.101 nan 8.250 nan 0.000 0.446 135 A N 0.452 123.205 122.820 -0.111 0.000 1.929 135 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 135 A C 2.120 179.532 177.584 -0.287 0.000 1.176 135 A CA 1.169 52.915 52.037 -0.486 0.000 0.628 135 A CB -0.324 18.199 19.000 -0.795 0.000 0.816 135 A HN 0.156 nan 8.150 nan 0.000 0.444 136 V N 0.278 120.049 119.914 -0.238 0.000 2.515 136 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 136 V C 2.461 178.394 176.094 -0.268 0.000 1.058 136 V CA 2.216 64.320 62.300 -0.327 0.000 1.064 136 V CB -0.563 31.056 31.823 -0.341 0.000 0.675 136 V HN 0.701 nan 8.190 nan 0.000 0.461 137 K N 0.415 120.708 120.400 -0.178 0.000 1.991 137 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 137 K C 2.095 178.606 176.600 -0.148 0.000 1.045 137 K CA 1.421 57.629 56.287 -0.132 0.000 0.937 137 K CB -0.198 32.260 32.500 -0.070 0.000 0.720 137 K HN 0.381 nan 8.250 nan 0.000 0.438 138 L N 0.771 121.869 121.223 -0.208 0.000 2.265 138 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 138 L C 2.221 178.929 176.870 -0.269 0.000 1.117 138 L CA 1.134 55.783 54.840 -0.318 0.000 0.782 138 L CB -0.574 41.066 42.059 -0.698 0.000 0.914 138 L HN 0.307 nan 8.230 nan 0.000 0.441 139 T N -0.622 113.780 114.554 -0.255 0.000 2.942 139 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 139 T C 1.974 176.563 174.700 -0.186 0.000 1.062 139 T CA 0.876 62.863 62.100 -0.188 0.000 1.139 139 T CB 0.099 68.853 68.868 -0.189 0.000 0.883 139 T HN 0.265 nan 8.240 nan 0.000 0.468 140 K N 1.030 121.296 120.400 -0.223 0.000 2.057 140 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 140 K C 2.307 178.847 176.600 -0.101 0.000 1.050 140 K CA 1.056 57.215 56.287 -0.213 0.000 0.935 140 K CB -0.044 32.331 32.500 -0.208 0.000 0.715 140 K HN 0.390 nan 8.250 nan 0.000 0.439 141 E N 0.533 120.710 120.200 -0.037 0.000 2.160 141 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 141 E C 1.892 178.524 176.600 0.053 0.000 0.991 141 E CA 1.103 57.524 56.400 0.035 0.000 0.810 141 E CB -0.024 29.760 29.700 0.141 0.000 0.742 141 E HN 0.271 nan 8.360 nan 0.000 0.466 142 M N 0.602 120.251 119.600 0.081 0.000 2.319 142 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 142 M C 2.116 178.422 176.300 0.010 0.000 1.068 142 M CA 1.077 56.425 55.300 0.079 0.000 1.118 142 M CB 0.173 32.846 32.600 0.122 0.000 1.395 142 M HN -0.168 nan 8.290 nan 0.000 0.435 143 K N 0.360 120.747 120.400 -0.021 0.000 2.280 143 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 143 K C 1.321 177.865 176.600 -0.092 0.000 1.047 143 K CA 0.937 57.219 56.287 -0.008 0.000 0.942 143 K CB 0.158 32.642 32.500 -0.026 0.000 0.739 143 K HN 0.357 nan 8.250 nan 0.000 0.457 144 I N 0.426 120.951 120.570 -0.075 0.000 2.899 144 I HA -0.072 4.098 4.170 -0.000 0.000 0.257 144 I C 1.186 177.252 176.117 -0.085 0.000 1.115 144 I CA 0.702 61.948 61.300 -0.090 0.000 1.451 144 I CB -0.619 37.344 38.000 -0.062 0.000 1.251 144 I HN -0.013 nan 8.210 nan 0.000 0.456 145 K N 1.334 121.695 120.400 -0.065 0.000 2.687 145 K HA 0.046 4.366 4.320 -0.000 0.000 0.197 145 K C 0.969 177.522 176.600 -0.078 0.000 1.018 145 K CA 0.507 56.748 56.287 -0.077 0.000 1.035 145 K CB -0.024 32.420 32.500 -0.093 0.000 0.834 145 K HN 0.350 nan 8.250 nan 0.000 0.496 146 L N -1.283 119.893 121.223 -0.079 0.000 3.360 146 L HA 0.077 4.417 4.340 -0.000 0.000 0.303 146 L C 1.654 178.467 176.870 -0.094 0.000 1.218 146 L CA -0.165 54.632 54.840 -0.071 0.000 1.059 146 L CB 0.133 42.170 42.059 -0.038 0.000 1.468 146 L HN 0.033 nan 8.230 nan 0.000 0.614 147 K N 1.720 122.043 120.400 -0.129 0.000 2.031 147 K HA -0.241 4.079 4.320 -0.000 0.000 0.228 147 K C 1.323 177.861 176.600 -0.104 0.000 1.050 147 K CA 2.284 58.477 56.287 -0.156 0.000 0.980 147 K CB -0.261 32.162 32.500 -0.128 0.000 0.738 147 K HN 0.358 nan 8.250 nan 0.000 0.451 148 G N 0.235 108.992 108.800 -0.073 0.000 3.805 148 G HA2 0.077 4.037 3.960 -0.000 0.000 0.290 148 G HA3 0.077 4.037 3.960 -0.000 0.000 0.290 148 G C -0.650 174.225 174.900 -0.042 0.000 1.077 148 G CA -0.372 44.698 45.100 -0.050 0.000 0.852 148 G HN 0.247 nan 8.290 nan 0.000 0.531 149 Q N 1.091 120.863 119.800 -0.047 0.000 2.327 149 Q HA 0.320 4.660 4.340 -0.000 0.000 0.254 149 Q C 0.181 176.161 176.000 -0.032 0.000 0.952 149 Q CA 0.285 56.062 55.803 -0.043 0.000 0.884 149 Q CB 0.716 29.423 28.738 -0.050 0.000 1.224 149 Q HN 0.138 nan 8.270 nan 0.000 0.422 150 K N 3.401 123.782 120.400 -0.032 0.000 2.316 150 K HA 0.285 4.605 4.320 -0.000 0.000 0.289 150 K C -0.847 175.735 176.600 -0.030 0.000 1.070 150 K CA -0.056 56.216 56.287 -0.025 0.000 0.928 150 K CB 0.464 32.950 32.500 -0.023 0.000 1.039 150 K HN 0.515 nan 8.250 nan 0.000 0.480 151 L N 3.270 124.478 121.223 -0.025 0.000 2.342 151 L HA 0.232 4.571 4.340 -0.000 0.000 0.276 151 L C -0.692 176.162 176.870 -0.027 0.000 0.997 151 L CA -0.849 53.968 54.840 -0.038 0.000 0.838 151 L CB 1.505 43.535 42.059 -0.047 0.000 1.224 151 L HN 0.543 nan 8.230 nan 0.000 0.416 152 D N 2.897 123.280 120.400 -0.028 0.000 2.396 152 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 152 D C 0.960 177.256 176.300 -0.007 0.000 1.121 152 D CA -0.312 53.682 54.000 -0.011 0.000 0.853 152 D CB 1.209 42.006 40.800 -0.006 0.000 1.043 152 D HN 0.364 nan 8.370 nan 0.000 0.500 153 L N 3.492 124.724 121.223 0.014 0.000 1.994 153 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 153 L C 2.331 179.240 176.870 0.065 0.000 1.071 153 L CA 0.541 55.413 54.840 0.054 0.000 0.745 153 L CB -0.481 41.637 42.059 0.098 0.000 0.892 153 L HN 0.420 nan 8.230 nan 0.000 0.431 154 R N 0.593 121.122 120.500 0.048 0.000 2.323 154 R HA -0.227 4.113 4.340 -0.000 0.000 0.259 154 R C 0.091 176.418 176.300 0.044 0.000 1.104 154 R CA 1.651 57.776 56.100 0.041 0.000 0.961 154 R CB -1.857 28.459 30.300 0.027 0.000 0.929 154 R HN 0.454 nan 8.270 nan 0.000 0.457 155 D N -0.320 120.102 120.400 0.037 0.000 2.428 155 D HA 0.259 4.899 4.640 -0.000 0.000 0.221 155 D C 1.042 177.374 176.300 0.052 0.000 1.123 155 D CA 0.298 54.319 54.000 0.036 0.000 0.869 155 D CB 1.080 41.892 40.800 0.019 0.000 1.032 155 D HN 0.233 nan 8.370 nan 0.000 0.506 156 G N 1.980 110.825 108.800 0.074 0.000 2.564 156 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 156 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 156 G C 1.078 176.035 174.900 0.094 0.000 1.120 156 G CA 0.310 45.478 45.100 0.113 0.000 0.752 156 G HN 0.488 nan 8.290 nan 0.000 0.558 157 E N -0.442 119.789 120.200 0.052 0.000 2.463 157 E HA 0.177 4.527 4.350 -0.000 0.000 0.193 157 E C 2.106 178.707 176.600 0.002 0.000 1.041 157 E CA -0.211 56.208 56.400 0.032 0.000 0.879 157 E CB 0.232 29.949 29.700 0.028 0.000 0.997 157 E HN 0.173 nan 8.360 nan 0.000 0.478 158 V N 0.114 120.019 119.914 -0.014 0.000 2.358 158 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 158 V C 2.036 178.073 176.094 -0.095 0.000 1.047 158 V CA 2.022 64.289 62.300 -0.054 0.000 1.035 158 V CB -0.137 31.644 31.823 -0.070 0.000 0.658 158 V HN 0.421 nan 8.190 nan 0.000 0.452 159 A N 1.497 124.233 122.820 -0.139 0.000 1.845 159 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 159 A C 2.163 179.693 177.584 -0.089 0.000 1.195 159 A CA 2.260 54.187 52.037 -0.184 0.000 0.616 159 A CB -0.733 18.113 19.000 -0.257 0.000 0.832 159 A HN 0.668 nan 8.150 nan 0.000 0.443 160 I N -0.547 119.990 120.570 -0.055 0.000 2.335 160 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 160 I C 1.621 177.716 176.117 -0.036 0.000 1.129 160 I CA 2.075 63.342 61.300 -0.055 0.000 1.402 160 I CB -2.223 35.745 38.000 -0.053 0.000 1.069 160 I HN 0.378 nan 8.210 nan 0.000 0.424 161 N N 1.063 119.743 118.700 -0.033 0.000 2.188 161 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 161 N C 1.789 177.277 175.510 -0.037 0.000 1.018 161 N CA 0.637 53.669 53.050 -0.029 0.000 0.858 161 N CB -0.020 38.451 38.487 -0.027 0.000 0.989 161 N HN 0.248 nan 8.380 nan 0.000 0.426 162 K N 0.997 121.368 120.400 -0.049 0.000 2.288 162 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 162 K C 1.712 178.300 176.600 -0.021 0.000 1.048 162 K CA 0.457 56.711 56.287 -0.054 0.000 0.956 162 K CB 0.012 32.471 32.500 -0.068 0.000 0.746 162 K HN 0.074 nan 8.250 nan 0.000 0.461 163 V N 0.779 120.702 119.914 0.016 0.000 2.446 163 V HA -0.081 4.039 4.120 -0.000 0.000 0.244 163 V C 2.287 178.454 176.094 0.123 0.000 1.039 163 V CA 1.010 63.383 62.300 0.122 0.000 1.045 163 V CB -0.234 31.610 31.823 0.035 0.000 0.681 163 V HN 0.153 nan 8.190 nan 0.000 0.459 164 R N 0.232 120.753 120.500 0.035 0.000 2.148 164 R HA -0.129 4.211 4.340 -0.000 0.000 0.227 164 R C 2.179 178.474 176.300 -0.009 0.000 1.103 164 R CA 1.340 57.454 56.100 0.023 0.000 0.983 164 R CB -0.333 29.968 30.300 0.003 0.000 0.874 164 R HN 0.717 nan 8.270 nan 0.000 0.451 165 E N 0.347 120.520 120.200 -0.044 0.000 2.046 165 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 165 E C 1.478 177.970 176.600 -0.179 0.000 0.982 165 E CA 0.786 57.131 56.400 -0.092 0.000 0.800 165 E CB 0.149 29.794 29.700 -0.091 0.000 0.756 165 E HN 0.037 nan 8.360 nan 0.000 0.449 166 L N -0.515 120.527 121.223 -0.301 0.000 2.179 166 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 166 L C 1.040 177.355 176.870 -0.925 0.000 1.096 166 L CA 1.336 55.744 54.840 -0.719 0.000 0.779 166 L CB -0.000 41.398 42.059 -1.102 0.000 0.922 166 L HN 0.235 nan 8.230 nan 0.000 0.443 167 F N -2.672 117.256 119.950 -0.038 0.000 2.880 167 F HA 0.375 4.902 4.527 0.001 0.000 0.328 167 F C 1.895 177.682 175.800 -0.023 0.000 1.146 167 F CA -0.167 57.817 58.000 -0.026 0.000 1.135 167 F CB -0.996 37.996 39.000 -0.013 0.000 1.151 167 F HN -0.125 nan 8.300 nan 0.000 0.523 168 G N 0.698 109.557 108.800 0.100 0.000 2.591 168 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 168 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 168 G C 1.514 176.441 174.900 0.044 0.000 1.113 168 G CA 1.574 46.709 45.100 0.059 0.000 0.740 168 G HN 0.472 nan 8.290 nan 0.000 0.569 169 S N -1.150 114.579 115.700 0.049 0.000 2.497 169 S HA 0.099 4.569 4.470 -0.000 0.000 0.218 169 S C 0.681 175.297 174.600 0.027 0.000 1.023 169 S CA -0.128 58.088 58.200 0.027 0.000 0.913 169 S CB 0.234 63.443 63.200 0.014 0.000 0.800 169 S HN 0.300 nan 8.310 nan 0.000 0.505 170 D N 1.762 122.196 120.400 0.056 0.000 2.488 170 D HA 0.052 4.691 4.640 -0.000 0.000 0.238 170 D C 0.521 176.796 176.300 -0.042 0.000 1.138 170 D CA 0.229 54.240 54.000 0.019 0.000 0.873 170 D CB 0.933 41.766 40.800 0.053 0.000 1.183 170 D HN -0.018 nan 8.370 nan 0.000 0.458 171 K N 2.837 123.189 120.400 -0.080 0.000 2.074 171 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 171 K C 1.685 178.181 176.600 -0.174 0.000 1.048 171 K CA 1.637 57.862 56.287 -0.103 0.000 0.926 171 K CB -0.214 32.225 32.500 -0.101 0.000 0.713 171 K HN 0.516 nan 8.250 nan 0.000 0.444 172 N N -0.333 118.173 118.700 -0.323 0.000 2.106 172 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 172 N C 1.559 176.850 175.510 -0.366 0.000 1.029 172 N CA 1.086 53.780 53.050 -0.593 0.000 0.848 172 N CB -0.062 37.591 38.487 -1.391 0.000 1.007 172 N HN -0.124 nan 8.380 nan 0.000 0.423 173 V N 1.646 121.485 119.914 -0.125 0.000 2.490 173 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 173 V C 1.938 178.032 176.094 -0.000 0.000 1.061 173 V CA 1.639 63.978 62.300 0.066 0.000 1.064 173 V CB -0.380 31.503 31.823 0.101 0.000 0.670 173 V HN 0.292 nan 8.190 nan 0.000 0.461 174 K N -0.078 120.307 120.400 -0.025 0.000 2.116 174 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 174 K C 1.919 178.520 176.600 0.001 0.000 1.052 174 K CA 1.354 57.638 56.287 -0.006 0.000 0.952 174 K CB -0.047 32.448 32.500 -0.009 0.000 0.729 174 K HN 0.570 nan 8.250 nan 0.000 0.446 175 E N 0.205 120.387 120.200 -0.029 0.000 2.452 175 E HA 0.101 4.450 4.350 -0.000 0.000 0.197 175 E C -0.177 176.439 176.600 0.028 0.000 1.022 175 E CA 0.099 56.500 56.400 0.001 0.000 0.890 175 E CB 0.453 30.142 29.700 -0.017 0.000 0.918 175 E HN 0.113 nan 8.360 nan 0.000 0.496 176 L N 1.927 123.131 121.223 -0.031 0.000 2.318 176 L HA 0.225 4.565 4.340 -0.000 0.000 0.277 176 L C 0.656 177.544 176.870 0.030 0.000 1.008 176 L CA -0.801 54.024 54.840 -0.025 0.000 0.846 176 L CB 0.954 42.810 42.059 -0.338 0.000 1.220 176 L HN 0.263 nan 8.230 nan 0.000 0.423 177 W N 5.195 126.519 121.300 0.039 0.000 2.321 177 W HA -0.198 4.462 4.660 -0.001 0.000 0.306 177 W C 1.816 178.387 176.519 0.087 0.000 1.217 177 W CA 1.816 59.200 57.345 0.064 0.000 1.257 177 W CB -0.236 29.285 29.460 0.102 0.000 1.145 177 W HN 0.844 nan 8.180 nan 0.000 0.509 178 W N 0.421 121.885 121.300 0.274 0.000 2.392 178 W HA -0.192 4.469 4.660 0.001 0.000 0.279 178 W C 2.033 178.539 176.519 -0.023 0.000 1.225 178 W CA 0.848 58.269 57.345 0.126 0.000 1.233 178 W CB -1.954 27.645 29.460 0.231 0.000 1.122 178 W HN -0.024 nan 8.180 nan 0.000 0.561 179 F N 2.290 121.721 119.950 -0.865 0.000 2.163 179 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 179 F C 2.918 178.385 175.800 -0.556 0.000 1.094 179 F CA 2.141 59.562 58.000 -0.965 0.000 1.290 179 F CB -0.343 38.062 39.000 -0.991 0.000 1.017 179 F HN -0.319 nan 8.300 nan 0.000 0.483 180 R N -0.553 119.733 120.500 -0.357 0.000 2.073 180 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 180 R C 2.555 178.566 176.300 -0.483 0.000 1.134 180 R CA 1.511 57.379 56.100 -0.388 0.000 0.952 180 R CB -0.890 29.206 30.300 -0.340 0.000 0.850 180 R HN 0.281 nan 8.270 nan 0.000 0.433 181 S N 0.564 115.924 115.700 -0.567 0.000 2.387 181 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 181 S C 1.903 176.272 174.600 -0.385 0.000 1.035 181 S CA 0.945 58.855 58.200 -0.484 0.000 1.014 181 S CB -0.063 62.890 63.200 -0.413 0.000 0.836 181 S HN 0.166 nan 8.310 nan 0.000 0.466 182 L N 0.898 121.832 121.223 -0.482 0.000 2.072 182 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 182 L C 2.381 178.881 176.870 -0.617 0.000 1.079 182 L CA 1.121 55.542 54.840 -0.698 0.000 0.752 182 L CB -1.446 40.065 42.059 -0.914 0.000 0.906 182 L HN 0.367 nan 8.230 nan 0.000 0.436 183 L N -0.191 120.690 121.223 -0.569 0.000 2.012 183 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 183 L C 2.832 179.586 176.870 -0.193 0.000 1.073 183 L CA 1.777 56.378 54.840 -0.398 0.000 0.748 183 L CB -1.757 40.038 42.059 -0.440 0.000 0.891 183 L HN 0.232 nan 8.230 nan 0.000 0.431 184 V N -1.816 117.991 119.914 -0.179 0.000 2.343 184 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 184 V C 2.546 178.715 176.094 0.125 0.000 1.051 184 V CA 2.003 64.277 62.300 -0.044 0.000 1.036 184 V CB -0.910 30.893 31.823 -0.033 0.000 0.654 184 V HN 0.393 nan 8.190 nan 0.000 0.451 185 K N 1.194 121.619 120.400 0.043 0.000 2.103 185 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 185 K C 2.169 178.903 176.600 0.223 0.000 1.048 185 K CA 1.737 58.096 56.287 0.121 0.000 0.930 185 K CB -0.847 31.600 32.500 -0.088 0.000 0.716 185 K HN 0.619 nan 8.250 nan 0.000 0.444 186 G N 0.415 109.317 108.800 0.170 0.000 2.408 186 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 186 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 186 G C 1.454 176.451 174.900 0.161 0.000 1.150 186 G CA 0.987 46.235 45.100 0.247 0.000 0.776 186 G HN 0.321 nan 8.290 nan 0.000 0.542 187 V N -1.989 117.970 119.914 0.075 0.000 2.515 187 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 187 V C 2.330 178.417 176.094 -0.013 0.000 1.058 187 V CA 1.473 63.767 62.300 -0.010 0.000 1.064 187 V CB -0.975 30.764 31.823 -0.141 0.000 0.675 187 V HN 0.374 nan 8.190 nan 0.000 0.461 188 Y N 0.309 120.651 120.300 0.069 0.000 2.314 188 Y HA 0.115 4.665 4.550 0.000 0.000 0.293 188 Y C 2.325 178.285 175.900 0.099 0.000 1.129 188 Y CA 1.680 59.821 58.100 0.068 0.000 1.201 188 Y CB -0.234 38.253 38.460 0.044 0.000 0.999 188 Y HN 0.211 nan 8.280 nan 0.000 0.541 189 L N -1.420 119.975 121.223 0.287 0.000 2.095 189 L HA -0.163 4.177 4.340 -0.000 0.000 0.204 189 L C 1.967 179.023 176.870 0.309 0.000 1.080 189 L CA 0.594 55.590 54.840 0.260 0.000 0.759 189 L CB -0.404 41.844 42.059 0.314 0.000 0.914 189 L HN 0.145 nan 8.230 nan 0.000 0.439 190 I N 0.280 121.054 120.570 0.341 0.000 2.163 190 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 190 I C 2.566 178.945 176.117 0.437 0.000 1.085 190 I CA 1.568 63.135 61.300 0.445 0.000 1.347 190 I CB -0.544 37.635 38.000 0.297 0.000 1.044 190 I HN 0.185 nan 8.210 nan 0.000 0.408 191 K N 0.509 121.066 120.400 0.261 0.000 2.001 191 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 191 K C 2.335 179.038 176.600 0.172 0.000 1.048 191 K CA 1.382 57.792 56.287 0.205 0.000 0.932 191 K CB -0.128 32.435 32.500 0.105 0.000 0.715 191 K HN 0.146 nan 8.250 nan 0.000 0.437 192 R N -0.798 119.785 120.500 0.139 0.000 2.127 192 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 192 R C 2.301 178.601 176.300 -0.000 0.000 1.134 192 R CA 1.742 57.886 56.100 0.073 0.000 0.975 192 R CB -0.405 29.941 30.300 0.078 0.000 0.865 192 R HN 0.378 nan 8.270 nan 0.000 0.447 193 Y N -0.236 119.960 120.300 -0.173 0.000 2.206 193 Y HA -0.169 4.380 4.550 -0.001 0.000 0.292 193 Y C 1.389 177.055 175.900 -0.390 0.000 1.123 193 Y CA 1.246 59.093 58.100 -0.422 0.000 1.142 193 Y CB -0.115 37.874 38.460 -0.785 0.000 1.006 193 Y HN -0.059 nan 8.280 nan 0.000 0.518 194 Y N 0.827 121.196 120.300 0.114 0.000 2.632 194 Y HA -0.014 4.537 4.550 0.001 0.000 0.301 194 Y C 1.155 177.035 175.900 -0.033 0.000 1.172 194 Y CA 0.855 58.980 58.100 0.041 0.000 1.328 194 Y CB -0.350 38.189 38.460 0.131 0.000 1.016 194 Y HN 0.251 nan 8.280 nan 0.000 0.529 195 E N -0.329 119.880 120.200 0.015 0.000 2.423 195 E HA 0.276 4.626 4.350 -0.000 0.000 0.198 195 E C 0.633 177.188 176.600 -0.076 0.000 1.038 195 E CA 0.074 56.472 56.400 -0.003 0.000 1.011 195 E CB 0.080 29.791 29.700 0.018 0.000 1.118 195 E HN 0.354 nan 8.360 nan 0.000 0.451 196 G N 2.757 111.460 108.800 -0.161 0.000 2.473 196 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.289 196 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.289 196 G C -0.460 174.310 174.900 -0.217 0.000 1.084 196 G CA 0.275 45.256 45.100 -0.198 0.000 1.215 196 G HN 0.326 nan 8.290 nan 0.000 0.527 197 D N 0.479 120.674 120.400 -0.342 0.000 2.934 197 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 197 D C 1.514 177.611 176.300 -0.339 0.000 1.293 197 D CA -0.731 53.115 54.000 -0.256 0.000 0.812 197 D CB -0.268 40.442 40.800 -0.151 0.000 1.439 197 D HN 0.051 nan 8.370 nan 0.000 0.555 198 I N 0.892 121.236 120.570 -0.376 0.000 3.083 198 I HA -0.100 4.070 4.170 -0.000 0.000 0.273 198 I C 1.757 177.843 176.117 -0.051 0.000 1.297 198 I CA 0.608 61.765 61.300 -0.237 0.000 1.452 198 I CB -0.648 37.259 38.000 -0.155 0.000 1.078 198 I HN 0.372 nan 8.210 nan 0.000 0.484 199 E N 1.331 121.484 120.200 -0.078 0.000 2.130 199 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 199 E C 2.372 178.952 176.600 -0.033 0.000 0.998 199 E CA 0.945 57.322 56.400 -0.039 0.000 0.806 199 E CB -0.450 29.228 29.700 -0.037 0.000 0.738 199 E HN 0.512 nan 8.360 nan 0.000 0.459 200 L N 0.879 122.064 121.223 -0.063 0.000 2.137 200 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 200 L C 2.461 179.259 176.870 -0.121 0.000 1.085 200 L CA 1.378 56.153 54.840 -0.108 0.000 0.760 200 L CB -0.586 41.332 42.059 -0.235 0.000 0.893 200 L HN 0.129 nan 8.230 nan 0.000 0.434 201 K N -0.176 120.149 120.400 -0.125 0.000 2.052 201 K HA -0.197 4.123 4.320 -0.000 0.000 0.215 201 K C 1.206 177.821 176.600 0.026 0.000 1.053 201 K CA 2.045 58.304 56.287 -0.046 0.000 0.934 201 K CB -0.423 32.087 32.500 0.016 0.000 0.717 201 K HN 0.459 nan 8.250 nan 0.000 0.450 202 T N -1.536 113.036 114.554 0.030 0.000 3.278 202 T HA 0.265 4.615 4.350 -0.000 0.000 0.246 202 T C 0.390 175.126 174.700 0.059 0.000 1.281 202 T CA -0.619 61.514 62.100 0.055 0.000 1.281 202 T CB 1.004 69.904 68.868 0.054 0.000 1.064 202 T HN -0.097 nan 8.240 nan 0.000 0.628 203 T N 0.932 115.525 114.554 0.065 0.000 2.969 203 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 203 T C 0.690 175.451 174.700 0.101 0.000 1.021 203 T CA 0.345 62.488 62.100 0.072 0.000 1.003 203 T CB 0.308 69.210 68.868 0.057 0.000 1.040 203 T HN 0.763 nan 8.240 nan 0.000 0.492 204 S N -0.202 115.573 115.700 0.124 0.000 2.636 204 S HA 0.368 4.838 4.470 -0.000 0.000 0.266 204 S C -0.867 173.856 174.600 0.204 0.000 1.147 204 S CA -0.716 57.580 58.200 0.161 0.000 0.815 204 S CB 0.986 64.296 63.200 0.183 0.000 1.119 204 S HN -0.159 nan 8.310 nan 0.000 0.470 205 D N 0.035 120.593 120.400 0.263 0.000 2.269 205 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 205 D C 1.202 177.816 176.300 0.523 0.000 0.963 205 D CA 0.788 54.999 54.000 0.353 0.000 0.864 205 D CB -0.251 40.774 40.800 0.376 0.000 0.936 205 D HN 0.427 nan 8.370 nan 0.000 0.505 206 F N 1.579 121.700 119.950 0.285 0.000 2.149 206 F HA 0.075 4.601 4.527 -0.001 0.000 0.294 206 F C 2.200 178.018 175.800 0.030 0.000 1.095 206 F CA 1.082 59.123 58.000 0.068 0.000 1.276 206 F CB -0.410 38.535 39.000 -0.092 0.000 1.023 206 F HN -0.073 nan 8.300 nan 0.000 0.480 207 A N 0.106 122.970 122.820 0.073 0.000 1.933 207 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 207 A C 2.291 179.931 177.584 0.093 0.000 1.175 207 A CA 1.915 53.996 52.037 0.073 0.000 0.628 207 A CB -0.847 18.231 19.000 0.130 0.000 0.814 207 A HN 0.458 nan 8.150 nan 0.000 0.444 208 K N -0.491 119.962 120.400 0.089 0.000 2.155 208 K HA 0.022 4.341 4.320 -0.000 0.000 0.203 208 K C 2.010 178.635 176.600 0.042 0.000 1.052 208 K CA 1.028 57.368 56.287 0.090 0.000 0.948 208 K CB -0.248 32.325 32.500 0.122 0.000 0.728 208 K HN 0.374 nan 8.250 nan 0.000 0.448 209 A N 0.253 123.077 122.820 0.008 0.000 1.970 209 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 209 A C 2.055 179.496 177.584 -0.238 0.000 1.170 209 A CA 0.946 52.962 52.037 -0.035 0.000 0.645 209 A CB -0.141 18.916 19.000 0.094 0.000 0.816 209 A HN 0.144 nan 8.150 nan 0.000 0.447 210 V N -1.595 118.050 119.914 -0.449 0.000 2.407 210 V HA -0.047 4.072 4.120 -0.000 0.000 0.245 210 V C 0.862 176.529 176.094 -0.712 0.000 1.041 210 V CA 0.942 62.833 62.300 -0.681 0.000 1.040 210 V CB -0.720 30.500 31.823 -1.005 0.000 0.671 210 V HN 0.513 nan 8.190 nan 0.000 0.455 211 F N 1.136 120.900 119.950 -0.309 0.000 2.640 211 F HA 0.513 5.040 4.527 -0.001 0.000 0.331 211 F C 0.436 176.131 175.800 -0.174 0.000 1.200 211 F CA 0.039 57.854 58.000 -0.308 0.000 1.278 211 F CB -0.073 38.638 39.000 -0.483 0.000 1.571 211 F HN 0.140 nan 8.300 nan 0.000 0.576 212 E N 1.275 121.434 120.200 -0.068 0.000 2.522 212 E HA 0.230 4.580 4.350 -0.000 0.000 0.315 212 E C -1.227 175.347 176.600 -0.042 0.000 0.917 212 E CA -0.567 55.822 56.400 -0.019 0.000 0.796 212 E CB 0.904 30.608 29.700 0.006 0.000 1.323 212 E HN 0.232 nan 8.360 nan 0.000 0.397 213 D N 0.000 120.388 120.400 -0.020 0.000 6.856 213 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 213 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 213 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683