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 3k9q_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE GTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELS 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.018 0.000 1.302 2 A N 0.660 123.463 122.820 -0.029 0.000 2.386 2 A HA 0.528 4.851 4.320 0.005 0.000 0.246 2 A C -0.419 177.140 177.584 -0.041 0.000 1.089 2 A CA -0.407 51.608 52.037 -0.037 0.000 0.790 2 A CB -0.152 18.823 19.000 -0.043 0.000 1.042 2 A HN 0.619 nan 8.150 nan 0.000 0.497 3 V N 1.664 121.549 119.914 -0.048 0.000 2.599 3 V HA 0.028 4.151 4.120 0.005 0.000 0.300 3 V C 0.577 176.632 176.094 -0.066 0.000 1.034 3 V CA 0.579 62.845 62.300 -0.056 0.000 1.115 3 V CB 0.275 32.063 31.823 -0.059 0.000 0.934 3 V HN 0.774 nan 8.190 nan 0.000 0.485 4 K N 4.244 124.601 120.400 -0.071 0.000 2.262 4 K HA 0.552 4.875 4.320 0.005 0.000 0.282 4 K C -0.873 175.651 176.600 -0.127 0.000 1.066 4 K CA -0.343 55.894 56.287 -0.085 0.000 0.901 4 K CB 1.471 33.928 32.500 -0.072 0.000 1.089 4 K HN 0.471 nan 8.250 nan 0.000 0.476 5 V N 2.170 122.007 119.914 -0.129 0.000 2.555 5 V HA 0.621 4.744 4.120 0.005 0.000 0.302 5 V C -0.341 175.634 176.094 -0.199 0.000 1.038 5 V CA -0.946 61.258 62.300 -0.160 0.000 0.887 5 V CB 1.649 33.409 31.823 -0.105 0.000 0.991 5 V HN 0.875 nan 8.190 nan 0.000 0.434 6 A N 5.096 127.712 122.820 -0.340 0.000 2.350 6 A HA 0.903 5.226 4.320 0.005 0.000 0.324 6 A C -0.847 176.615 177.584 -0.204 0.000 1.118 6 A CA -0.598 51.211 52.037 -0.380 0.000 0.783 6 A CB 0.955 19.324 19.000 -1.052 0.000 1.236 6 A HN 0.764 nan 8.150 nan 0.000 0.457 7 I N 2.048 122.624 120.570 0.010 0.000 2.362 7 I HA 0.212 4.385 4.170 0.005 0.000 0.289 7 I C -0.365 175.875 176.117 0.205 0.000 0.994 7 I CA -0.531 60.846 61.300 0.128 0.000 1.158 7 I CB 1.673 39.853 38.000 0.300 0.000 1.315 7 I HN 0.629 nan 8.210 nan 0.000 0.451 8 N N 4.890 123.698 118.700 0.180 0.000 2.439 8 N HA 0.537 5.281 4.740 0.005 0.000 0.249 8 N C -0.188 175.482 175.510 0.267 0.000 1.003 8 N CA 0.265 53.474 53.050 0.264 0.000 0.942 8 N CB 1.134 39.785 38.487 0.273 0.000 1.115 8 N HN 0.827 nan 8.380 nan 0.000 0.505 9 G N 3.000 111.974 108.800 0.291 0.000 3.081 9 G HA2 -0.214 3.749 3.960 0.005 0.000 0.603 9 G HA3 -0.214 3.749 3.960 0.005 0.000 0.603 9 G C -0.594 174.501 174.900 0.324 0.000 1.106 9 G CA -0.773 44.496 45.100 0.283 0.000 1.001 9 G HN 0.502 nan 8.290 nan 0.000 0.445 10 F N 3.664 123.686 119.950 0.119 0.000 2.871 10 F HA 0.514 5.045 4.527 0.006 0.000 0.317 10 F C 1.221 177.061 175.800 0.067 0.000 1.193 10 F CA -0.026 58.026 58.000 0.087 0.000 1.311 10 F CB -0.153 38.885 39.000 0.064 0.000 1.380 10 F HN 0.603 nan 8.300 nan 0.000 0.557 11 G N 0.974 109.809 108.800 0.058 0.000 2.630 11 G HA2 0.147 4.110 3.960 0.005 0.000 0.223 11 G HA3 0.147 4.110 3.960 0.005 0.000 0.223 11 G C 1.098 175.964 174.900 -0.056 0.000 1.434 11 G CA -0.379 44.732 45.100 0.019 0.000 1.057 11 G HN 0.121 nan 8.290 nan 0.000 0.570 12 R N -0.654 119.845 120.500 -0.002 0.000 2.082 12 R HA -0.074 4.269 4.340 0.005 0.000 0.234 12 R C 2.465 178.766 176.300 0.003 0.000 1.136 12 R CA 0.969 57.063 56.100 -0.010 0.000 0.935 12 R CB -1.053 29.260 30.300 0.021 0.000 0.842 12 R HN 0.413 nan 8.270 nan 0.000 0.430 13 I N 0.180 120.785 120.570 0.059 0.000 2.202 13 I HA -0.117 4.056 4.170 0.005 0.000 0.242 13 I C 2.488 178.650 176.117 0.076 0.000 1.091 13 I CA 1.542 62.907 61.300 0.108 0.000 1.368 13 I CB -1.973 36.141 38.000 0.189 0.000 1.058 13 I HN 0.226 nan 8.210 nan 0.000 0.410 14 G N 1.251 110.088 108.800 0.062 0.000 2.491 14 G HA2 -0.275 3.688 3.960 0.005 0.000 0.218 14 G HA3 -0.275 3.688 3.960 0.005 0.000 0.218 14 G C 1.901 176.746 174.900 -0.091 0.000 1.180 14 G CA 0.677 45.822 45.100 0.075 0.000 0.774 14 G HN 0.348 nan 8.290 nan 0.000 0.562 15 R N -0.241 120.004 120.500 -0.424 0.000 2.090 15 R HA 0.161 4.504 4.340 0.005 0.000 0.228 15 R C 2.659 178.875 176.300 -0.140 0.000 1.110 15 R CA 0.696 56.409 56.100 -0.645 0.000 0.973 15 R CB -0.426 29.399 30.300 -0.790 0.000 0.869 15 R HN 0.332 nan 8.270 nan 0.000 0.440 16 L N 0.228 121.415 121.223 -0.060 0.000 2.141 16 L HA -0.068 4.275 4.340 0.005 0.000 0.209 16 L C 2.605 179.516 176.870 0.068 0.000 1.094 16 L CA 0.916 55.772 54.840 0.027 0.000 0.763 16 L CB -0.519 41.559 42.059 0.032 0.000 0.908 16 L HN 0.225 nan 8.230 nan 0.000 0.437 17 A N -0.130 122.738 122.820 0.079 0.000 1.929 17 A HA -0.226 4.097 4.320 0.005 0.000 0.216 17 A C 2.152 179.804 177.584 0.113 0.000 1.176 17 A CA 1.022 53.105 52.037 0.078 0.000 0.628 17 A CB -0.684 18.366 19.000 0.084 0.000 0.816 17 A HN 0.369 nan 8.150 nan 0.000 0.444 18 F N 0.723 120.701 119.950 0.048 0.000 2.095 18 F HA -0.215 4.315 4.527 0.005 0.000 0.298 18 F C 2.461 178.310 175.800 0.082 0.000 1.104 18 F CA 2.080 60.142 58.000 0.102 0.000 1.232 18 F CB -0.173 38.958 39.000 0.219 0.000 0.987 18 F HN 0.104 nan 8.300 nan 0.000 0.475 19 R N -0.375 120.295 120.500 0.284 0.000 2.091 19 R HA -0.221 4.122 4.340 0.005 0.000 0.238 19 R C 2.344 178.706 176.300 0.102 0.000 1.136 19 R CA 1.811 58.075 56.100 0.273 0.000 0.959 19 R CB -0.416 30.046 30.300 0.270 0.000 0.856 19 R HN 0.186 nan 8.270 nan 0.000 0.437 20 R N 0.961 121.485 120.500 0.040 0.000 2.115 20 R HA 0.020 4.363 4.340 0.005 0.000 0.226 20 R C 1.935 178.197 176.300 -0.064 0.000 1.100 20 R CA 1.050 57.142 56.100 -0.013 0.000 0.980 20 R CB -0.219 30.067 30.300 -0.022 0.000 0.875 20 R HN 0.174 nan 8.270 nan 0.000 0.445 21 I N 0.810 121.318 120.570 -0.103 0.000 2.454 21 I HA -0.242 3.931 4.170 0.005 0.000 0.254 21 I C 1.615 177.627 176.117 -0.174 0.000 1.156 21 I CA 0.741 61.950 61.300 -0.152 0.000 1.433 21 I CB -0.214 37.670 38.000 -0.193 0.000 1.082 21 I HN 0.207 nan 8.210 nan 0.000 0.432 22 Q N 1.194 120.887 119.800 -0.179 0.000 2.234 22 Q HA -0.193 4.150 4.340 0.005 0.000 0.206 22 Q C 1.180 177.143 176.000 -0.061 0.000 0.980 22 Q CA 1.222 56.961 55.803 -0.107 0.000 0.869 22 Q CB -0.387 28.367 28.738 0.027 0.000 0.912 22 Q HN 0.706 nan 8.270 nan 0.000 0.436 23 E N -0.772 119.393 120.200 -0.059 0.000 2.815 23 E HA 0.302 4.655 4.350 0.005 0.000 0.211 23 E C -0.788 175.774 176.600 -0.063 0.000 1.004 23 E CA -0.216 56.151 56.400 -0.054 0.000 1.173 23 E CB 0.452 30.124 29.700 -0.047 0.000 1.163 23 E HN -0.166 nan 8.360 nan 0.000 0.449 24 V N 1.618 121.488 119.914 -0.072 0.000 2.509 24 V HA 0.180 4.304 4.120 0.005 0.000 0.289 24 V C -0.562 175.491 176.094 -0.068 0.000 1.026 24 V CA -0.853 61.403 62.300 -0.074 0.000 0.872 24 V CB 1.554 33.322 31.823 -0.091 0.000 1.017 24 V HN 0.216 nan 8.190 nan 0.000 0.436 25 E N 2.275 122.442 120.200 -0.054 0.000 2.383 25 E HA 0.535 4.888 4.350 0.005 0.000 0.264 25 E C 1.237 177.809 176.600 -0.047 0.000 1.050 25 E CA 1.230 57.602 56.400 -0.047 0.000 0.896 25 E CB 0.987 30.666 29.700 -0.036 0.000 0.982 25 E HN 1.010 nan 8.360 nan 0.000 0.424 26 G N 1.771 110.544 108.800 -0.045 0.000 2.199 26 G HA2 -0.267 3.696 3.960 0.005 0.000 0.254 26 G HA3 -0.267 3.696 3.960 0.005 0.000 0.254 26 G C -0.096 174.771 174.900 -0.054 0.000 0.982 26 G CA -0.049 45.024 45.100 -0.044 0.000 0.632 26 G HN 0.335 nan 8.290 nan 0.000 0.529 27 L N 0.483 121.667 121.223 -0.066 0.000 2.341 27 L HA 0.732 5.075 4.340 0.005 0.000 0.278 27 L C -0.161 176.655 176.870 -0.090 0.000 1.005 27 L CA -0.674 54.119 54.840 -0.079 0.000 0.818 27 L CB 1.994 44.000 42.059 -0.089 0.000 1.259 27 L HN 0.120 nan 8.230 nan 0.000 0.418 28 E N 2.094 122.241 120.200 -0.088 0.000 2.246 28 E HA 0.352 4.705 4.350 0.005 0.000 0.266 28 E C -1.330 175.218 176.600 -0.087 0.000 0.880 28 E CA -0.679 55.666 56.400 -0.092 0.000 0.762 28 E CB 3.063 32.725 29.700 -0.064 0.000 1.180 28 E HN 0.222 nan 8.360 nan 0.000 0.416 29 V N 4.351 124.205 119.914 -0.100 0.000 2.427 29 V HA 0.016 4.139 4.120 0.005 0.000 0.268 29 V C 1.166 177.268 176.094 0.012 0.000 1.046 29 V CA 0.036 62.327 62.300 -0.015 0.000 0.970 29 V CB 0.824 32.710 31.823 0.106 0.000 1.001 29 V HN 0.663 nan 8.190 nan 0.000 0.476 30 V N 2.017 121.922 119.914 -0.015 0.000 3.565 30 V HA 0.712 4.835 4.120 0.005 0.000 0.260 30 V C 0.654 176.752 176.094 0.007 0.000 1.231 30 V CA 0.724 63.017 62.300 -0.012 0.000 1.100 30 V CB 0.143 31.959 31.823 -0.011 0.000 0.807 30 V HN 0.837 nan 8.190 nan 0.000 0.454 31 A N -0.548 122.288 122.820 0.027 0.000 2.572 31 A HA 0.857 5.180 4.320 0.005 0.000 0.295 31 A C -1.256 176.389 177.584 0.102 0.000 1.072 31 A CA -0.476 51.636 52.037 0.126 0.000 0.691 31 A CB 2.394 21.620 19.000 0.375 0.000 1.291 31 A HN 0.388 nan 8.150 nan 0.000 0.404 32 V N 1.254 121.237 119.914 0.115 0.000 2.841 32 V HA 0.593 4.716 4.120 0.005 0.000 0.310 32 V C -0.803 175.440 176.094 0.248 0.000 1.090 32 V CA -0.631 61.714 62.300 0.075 0.000 0.930 32 V CB 2.353 33.982 31.823 -0.323 0.000 1.014 32 V HN 1.026 nan 8.190 nan 0.000 0.425 33 N N 2.688 121.572 118.700 0.306 0.000 2.258 33 N HA 0.609 5.353 4.740 0.005 0.000 0.299 33 N C -1.194 174.453 175.510 0.228 0.000 1.047 33 N CA -0.407 52.824 53.050 0.302 0.000 0.814 33 N CB 2.237 40.937 38.487 0.355 0.000 1.413 33 N HN 0.832 nan 8.380 nan 0.000 0.478 34 D N 1.698 122.202 120.400 0.174 0.000 3.309 34 D HA 0.314 4.958 4.640 0.005 0.000 0.335 34 D C -0.757 175.602 176.300 0.097 0.000 1.393 34 D CA -0.260 53.831 54.000 0.152 0.000 0.963 34 D CB 0.715 41.622 40.800 0.178 0.000 1.431 34 D HN 0.450 nan 8.370 nan 0.000 0.583 35 L N 0.943 122.209 121.223 0.072 0.000 3.202 35 L HA 0.295 4.638 4.340 0.005 0.000 0.278 35 L C 0.577 177.467 176.870 0.033 0.000 1.268 35 L CA 0.002 54.864 54.840 0.036 0.000 1.034 35 L CB 1.148 43.209 42.059 0.005 0.000 1.407 35 L HN 0.173 nan 8.230 nan 0.000 0.581 36 T N -1.337 113.244 114.554 0.044 0.000 2.669 36 T HA 0.401 4.754 4.350 0.005 0.000 0.283 36 T C -1.567 173.147 174.700 0.023 0.000 1.019 36 T CA -0.514 61.605 62.100 0.032 0.000 1.039 36 T CB 1.784 70.676 68.868 0.040 0.000 1.374 36 T HN 0.255 nan 8.240 nan 0.000 0.523 37 D N 0.015 120.423 120.400 0.012 0.000 2.437 37 D HA 0.351 4.994 4.640 0.005 0.000 0.259 37 D C 0.537 176.837 176.300 -0.000 0.000 1.118 37 D CA -0.476 53.527 54.000 0.004 0.000 1.017 37 D CB 0.232 41.031 40.800 -0.003 0.000 1.120 37 D HN 0.409 nan 8.370 nan 0.000 0.541 38 D N -0.564 119.837 120.400 0.001 0.000 2.144 38 D HA -0.164 4.479 4.640 0.005 0.000 0.199 38 D C 1.249 177.523 176.300 -0.043 0.000 0.984 38 D CA 1.196 55.198 54.000 0.004 0.000 0.834 38 D CB -0.183 40.647 40.800 0.049 0.000 0.955 38 D HN 0.586 nan 8.370 nan 0.000 0.465 39 D N -0.060 120.329 120.400 -0.019 0.000 2.116 39 D HA -0.195 4.448 4.640 0.005 0.000 0.193 39 D C 1.993 178.289 176.300 -0.007 0.000 0.998 39 D CA 1.079 55.071 54.000 -0.014 0.000 0.836 39 D CB -0.025 40.767 40.800 -0.013 0.000 0.951 39 D HN -0.000 nan 8.370 nan 0.000 0.449 40 M N -0.361 119.234 119.600 -0.009 0.000 2.099 40 M HA 0.010 4.493 4.480 0.005 0.000 0.262 40 M C 1.889 178.205 176.300 0.026 0.000 1.067 40 M CA 1.334 56.645 55.300 0.018 0.000 1.124 40 M CB -0.374 32.236 32.600 0.016 0.000 1.353 40 M HN 0.132 nan 8.290 nan 0.000 0.410 41 L N -0.146 121.058 121.223 -0.031 0.000 1.971 41 L HA -0.234 4.109 4.340 0.005 0.000 0.215 41 L C 2.612 179.305 176.870 -0.295 0.000 1.072 41 L CA 1.557 56.343 54.840 -0.089 0.000 0.758 41 L CB -1.537 40.400 42.059 -0.204 0.000 0.889 41 L HN 0.462 nan 8.230 nan 0.000 0.433 42 A N -0.593 121.938 122.820 -0.481 0.000 1.917 42 A HA -0.334 3.989 4.320 0.005 0.000 0.219 42 A C 2.107 179.551 177.584 -0.233 0.000 1.182 42 A CA 2.324 54.052 52.037 -0.515 0.000 0.633 42 A CB -0.999 17.808 19.000 -0.323 0.000 0.819 42 A HN 0.575 nan 8.150 nan 0.000 0.448 43 H N -0.485 118.503 119.070 -0.137 0.000 2.357 43 H HA 0.053 4.612 4.556 0.005 0.000 0.301 43 H C 1.703 177.049 175.328 0.029 0.000 1.082 43 H CA 1.886 57.938 56.048 0.007 0.000 1.342 43 H CB -0.155 29.641 29.762 0.057 0.000 1.389 43 H HN 0.383 nan 8.280 nan 0.000 0.511 44 L N -0.412 120.837 121.223 0.043 0.000 2.313 44 L HA -0.058 4.285 4.340 0.005 0.000 0.214 44 L C 2.146 178.931 176.870 -0.141 0.000 1.119 44 L CA 0.245 55.080 54.840 -0.007 0.000 0.809 44 L CB -0.160 41.913 42.059 0.023 0.000 0.933 44 L HN 0.300 nan 8.230 nan 0.000 0.449 45 L N 0.111 121.199 121.223 -0.225 0.000 2.027 45 L HA -0.161 4.182 4.340 0.005 0.000 0.206 45 L C 2.438 179.125 176.870 -0.304 0.000 1.074 45 L CA 1.840 56.475 54.840 -0.340 0.000 0.745 45 L CB -0.406 41.374 42.059 -0.465 0.000 0.898 45 L HN 0.021 nan 8.230 nan 0.000 0.433 46 K N -1.418 118.770 120.400 -0.353 0.000 2.026 46 K HA -0.122 4.201 4.320 0.005 0.000 0.208 46 K C -0.285 175.971 176.600 -0.573 0.000 1.048 46 K CA 1.457 57.452 56.287 -0.486 0.000 0.929 46 K CB -0.184 31.802 32.500 -0.855 0.000 0.713 46 K HN 0.217 nan 8.250 nan 0.000 0.439 47 Y N 0.014 120.211 120.300 -0.172 0.000 2.377 47 Y HA 0.348 4.901 4.550 0.005 0.000 0.339 47 Y C -0.556 175.295 175.900 -0.082 0.000 1.011 47 Y CA -1.451 56.567 58.100 -0.137 0.000 1.093 47 Y CB 1.578 39.898 38.460 -0.233 0.000 1.201 47 Y HN -0.094 nan 8.280 nan 0.000 0.455 48 D N 1.098 121.570 120.400 0.120 0.000 2.764 48 D HA 0.154 4.798 4.640 0.005 0.000 0.227 48 D C 0.203 176.540 176.300 0.061 0.000 1.347 48 D CA -0.166 53.870 54.000 0.060 0.000 0.953 48 D CB 2.097 42.916 40.800 0.030 0.000 1.476 48 D HN 0.601 nan 8.370 nan 0.000 0.585 49 T N 2.810 117.393 114.554 0.049 0.000 2.635 49 T HA -0.140 4.213 4.350 0.005 0.000 0.267 49 T C 1.808 176.522 174.700 0.024 0.000 1.040 49 T CA 1.237 63.360 62.100 0.039 0.000 1.156 49 T CB 0.092 68.983 68.868 0.038 0.000 0.863 49 T HN 0.444 nan 8.240 nan 0.000 0.430 50 M N 0.355 119.961 119.600 0.010 0.000 2.447 50 M HA 0.185 4.669 4.480 0.005 0.000 0.266 50 M C 2.065 178.363 176.300 -0.003 0.000 1.120 50 M CA 0.976 56.272 55.300 -0.006 0.000 1.166 50 M CB -0.699 31.884 32.600 -0.029 0.000 1.349 50 M HN 0.132 nan 8.290 nan 0.000 0.463 51 Q N 0.305 120.109 119.800 0.007 0.000 2.424 51 Q HA 0.324 4.667 4.340 0.005 0.000 0.204 51 Q C 0.812 176.825 176.000 0.022 0.000 0.933 51 Q CA 0.651 56.461 55.803 0.012 0.000 0.929 51 Q CB 0.400 29.148 28.738 0.018 0.000 1.037 51 Q HN 0.572 nan 8.270 nan 0.000 0.511 52 G N 1.374 110.193 108.800 0.032 0.000 2.663 52 G HA2 -0.213 3.750 3.960 0.005 0.000 0.686 52 G HA3 -0.213 3.750 3.960 0.005 0.000 0.686 52 G C -1.013 173.919 174.900 0.053 0.000 1.288 52 G CA -0.871 44.252 45.100 0.038 0.000 0.836 52 G HN 0.187 nan 8.290 nan 0.000 0.584 53 R N -0.646 119.884 120.500 0.051 0.000 2.538 53 R HA 0.229 4.572 4.340 0.005 0.000 0.282 53 R C 0.701 177.014 176.300 0.022 0.000 1.009 53 R CA -0.080 56.036 56.100 0.026 0.000 1.063 53 R CB 0.151 30.463 30.300 0.020 0.000 0.945 53 R HN 0.521 nan 8.270 nan 0.000 0.414 54 F N 2.598 122.473 119.950 -0.125 0.000 2.607 54 F HA -0.088 4.443 4.527 0.005 0.000 0.374 54 F C 1.421 177.179 175.800 -0.071 0.000 1.104 54 F CA 0.538 58.486 58.000 -0.086 0.000 1.296 54 F CB 0.770 39.710 39.000 -0.100 0.000 1.085 54 F HN 0.625 nan 8.300 nan 0.000 0.584 55 T N 2.422 116.411 114.554 -0.941 0.000 2.809 55 T HA 0.153 4.506 4.350 0.005 0.000 0.260 55 T C 1.395 175.747 174.700 -0.579 0.000 1.039 55 T CA 0.534 62.262 62.100 -0.621 0.000 1.141 55 T CB -1.036 67.572 68.868 -0.433 0.000 0.869 55 T HN 0.689 nan 8.240 nan 0.000 0.437 56 G N 0.875 109.124 108.800 -0.920 0.000 2.583 56 G HA2 0.334 4.297 3.960 0.005 0.000 0.275 56 G HA3 0.334 4.297 3.960 0.005 0.000 0.275 56 G C -0.558 174.383 174.900 0.068 0.000 1.342 56 G CA -0.655 44.294 45.100 -0.252 0.000 1.030 56 G HN 0.485 nan 8.290 nan 0.000 0.520 57 E N -1.376 118.917 120.200 0.155 0.000 2.249 57 E HA 0.421 4.774 4.350 0.005 0.000 0.280 57 E C -0.798 175.933 176.600 0.219 0.000 1.016 57 E CA -0.335 56.156 56.400 0.152 0.000 0.830 57 E CB 1.841 31.599 29.700 0.095 0.000 1.081 57 E HN 0.097 nan 8.360 nan 0.000 0.395 58 V N 3.198 123.200 119.914 0.147 0.000 2.531 58 V HA 0.344 4.467 4.120 0.005 0.000 0.301 58 V C -0.323 175.808 176.094 0.062 0.000 1.034 58 V CA -0.699 61.659 62.300 0.097 0.000 0.865 58 V CB 1.749 33.554 31.823 -0.030 0.000 0.995 58 V HN 0.662 nan 8.190 nan 0.000 0.424 59 E N 2.832 123.090 120.200 0.096 0.000 2.275 59 E HA 0.508 4.861 4.350 0.005 0.000 0.270 59 E C -1.425 175.238 176.600 0.106 0.000 0.882 59 E CA -0.627 55.820 56.400 0.079 0.000 0.758 59 E CB 2.604 32.348 29.700 0.074 0.000 1.195 59 E HN 0.481 nan 8.360 nan 0.000 0.419 60 V N 4.784 124.742 119.914 0.073 0.000 2.485 60 V HA 0.095 4.218 4.120 0.005 0.000 0.287 60 V C 0.641 176.775 176.094 0.067 0.000 1.022 60 V CA 0.116 62.467 62.300 0.085 0.000 1.067 60 V CB 0.360 32.209 31.823 0.044 0.000 0.967 60 V HN 0.475 nan 8.190 nan 0.000 0.479 61 V N 1.795 121.748 119.914 0.066 0.000 3.182 61 V HA 0.649 4.772 4.120 0.005 0.000 0.311 61 V C -0.175 175.918 176.094 -0.002 0.000 1.221 61 V CA -1.211 61.103 62.300 0.024 0.000 1.060 61 V CB 1.761 33.592 31.823 0.012 0.000 1.164 61 V HN 0.613 nan 8.190 nan 0.000 0.466 62 D N 0.644 121.033 120.400 -0.017 0.000 2.434 62 D HA 0.436 5.079 4.640 0.005 0.000 0.252 62 D C 1.213 177.472 176.300 -0.069 0.000 1.185 62 D CA 2.075 56.054 54.000 -0.034 0.000 0.886 62 D CB 0.313 41.097 40.800 -0.027 0.000 1.148 62 D HN 1.560 nan 8.370 nan 0.000 0.483 63 G N 2.278 111.024 108.800 -0.089 0.000 2.179 63 G HA2 -0.013 3.950 3.960 0.005 0.000 0.257 63 G HA3 -0.013 3.950 3.960 0.005 0.000 0.257 63 G C 0.721 175.480 174.900 -0.234 0.000 1.010 63 G CA 0.250 45.251 45.100 -0.164 0.000 0.736 63 G HN 1.168 nan 8.290 nan 0.000 0.513 64 G N -1.267 107.444 108.800 -0.149 0.000 2.534 64 G HA2 0.654 4.618 3.960 0.005 0.000 0.142 64 G HA3 0.654 4.618 3.960 0.005 0.000 0.142 64 G C -0.635 174.273 174.900 0.014 0.000 1.178 64 G CA 0.048 45.045 45.100 -0.171 0.000 1.037 64 G HN 1.710 nan 8.290 nan 0.000 0.474 65 F N -1.069 118.805 119.950 -0.127 0.000 2.631 65 F HA 0.880 5.410 4.527 0.005 0.000 0.308 65 F C -0.603 175.166 175.800 -0.052 0.000 1.097 65 F CA -1.363 56.582 58.000 -0.093 0.000 0.952 65 F CB 1.839 40.766 39.000 -0.122 0.000 1.307 65 F HN 0.539 nan 8.300 nan 0.000 0.450 66 R N 1.897 122.491 120.500 0.155 0.000 2.294 66 R HA 0.754 5.097 4.340 0.005 0.000 0.319 66 R C -1.872 174.545 176.300 0.195 0.000 0.984 66 R CA -0.686 55.480 56.100 0.109 0.000 0.861 66 R CB 1.704 32.050 30.300 0.077 0.000 1.104 66 R HN 0.739 nan 8.270 nan 0.000 0.451 67 V N 5.135 125.176 119.914 0.212 0.000 2.409 67 V HA 0.180 4.304 4.120 0.005 0.000 0.291 67 V C 0.025 176.260 176.094 0.235 0.000 1.020 67 V CA -0.882 61.593 62.300 0.291 0.000 0.848 67 V CB 1.342 33.427 31.823 0.437 0.000 0.990 67 V HN 1.025 nan 8.190 nan 0.000 0.430 68 N N 4.067 122.897 118.700 0.217 0.000 2.699 68 N HA -0.241 4.502 4.740 0.005 0.000 0.256 68 N C 1.175 176.743 175.510 0.096 0.000 0.993 68 N CA 0.553 53.688 53.050 0.141 0.000 0.759 68 N CB -0.678 37.894 38.487 0.142 0.000 0.906 68 N HN 1.401 nan 8.380 nan 0.000 0.541 69 G N -0.990 107.861 108.800 0.085 0.000 2.189 69 G HA2 -0.389 3.574 3.960 0.005 0.000 0.267 69 G HA3 -0.389 3.574 3.960 0.005 0.000 0.267 69 G C 0.097 175.025 174.900 0.047 0.000 0.975 69 G CA 0.974 46.107 45.100 0.056 0.000 0.644 69 G HN 0.485 nan 8.290 nan 0.000 0.537 70 K N 0.689 121.127 120.400 0.062 0.000 2.206 70 K HA 0.486 4.809 4.320 0.005 0.000 0.264 70 K C 0.006 176.618 176.600 0.020 0.000 0.967 70 K CA -0.536 55.775 56.287 0.040 0.000 0.844 70 K CB 1.173 33.699 32.500 0.043 0.000 1.099 70 K HN 0.205 nan 8.250 nan 0.000 0.441 71 E N 2.306 122.495 120.200 -0.019 0.000 2.259 71 E HA 0.145 4.498 4.350 0.005 0.000 0.281 71 E C -1.016 175.504 176.600 -0.133 0.000 1.037 71 E CA -0.352 56.004 56.400 -0.073 0.000 0.854 71 E CB 1.192 30.856 29.700 -0.060 0.000 1.051 71 E HN 0.202 nan 8.360 nan 0.000 0.409 72 V N 5.695 125.429 119.914 -0.299 0.000 2.417 72 V HA 0.202 4.325 4.120 0.005 0.000 0.291 72 V C 0.161 175.951 176.094 -0.506 0.000 1.024 72 V CA -0.859 61.175 62.300 -0.442 0.000 0.861 72 V CB 1.572 32.923 31.823 -0.787 0.000 0.985 72 V HN 0.484 nan 8.190 nan 0.000 0.436 73 K N 3.097 123.317 120.400 -0.300 0.000 2.218 73 K HA 0.524 4.847 4.320 0.005 0.000 0.276 73 K C 0.161 176.508 176.600 -0.422 0.000 1.022 73 K CA -0.009 56.083 56.287 -0.326 0.000 0.946 73 K CB 1.728 34.157 32.500 -0.118 0.000 1.000 73 K HN 0.851 nan 8.250 nan 0.000 0.468 74 S N 2.012 117.339 115.700 -0.621 0.000 2.542 74 S HA 0.784 5.257 4.470 0.005 0.000 0.293 74 S C -0.811 173.343 174.600 -0.743 0.000 1.089 74 S CA -0.797 57.130 58.200 -0.455 0.000 0.961 74 S CB 0.834 63.917 63.200 -0.195 0.000 1.062 74 S HN 0.357 nan 8.310 nan 0.000 0.483 75 F N 0.431 120.383 119.950 0.003 0.000 2.620 75 F HA 0.701 5.231 4.527 0.005 0.000 0.320 75 F C 0.765 176.564 175.800 -0.002 0.000 1.069 75 F CA -0.932 57.060 58.000 -0.012 0.000 0.953 75 F CB 2.489 41.462 39.000 -0.046 0.000 1.322 75 F HN 0.610 nan 8.300 nan 0.000 0.479 76 S N 1.081 116.884 115.700 0.171 0.000 2.272 76 S HA 0.265 4.738 4.470 0.005 0.000 0.207 76 S C -1.116 173.523 174.600 0.066 0.000 1.336 76 S CA -0.213 58.042 58.200 0.091 0.000 1.259 76 S CB -0.495 62.735 63.200 0.049 0.000 1.130 76 S HN 0.538 nan 8.310 nan 0.000 0.444 77 E N 2.527 122.763 120.200 0.061 0.000 2.186 77 E HA 0.456 4.810 4.350 0.005 0.000 0.255 77 E C -1.895 174.701 176.600 -0.006 0.000 0.881 77 E CA -2.159 54.241 56.400 -0.001 0.000 0.752 77 E CB 1.362 31.022 29.700 -0.067 0.000 1.176 77 E HN 0.160 nan 8.360 nan 0.000 0.421 78 P HA -0.044 nan 4.420 nan 0.000 0.221 78 P C -0.136 177.191 177.300 0.045 0.000 1.150 78 P CA 0.560 63.659 63.100 -0.002 0.000 0.800 78 P CB 0.293 31.966 31.700 -0.045 0.000 0.787 79 D N -0.030 120.374 120.400 0.006 0.000 2.411 79 D HA 0.314 4.957 4.640 0.005 0.000 0.225 79 D C 1.231 177.490 176.300 -0.067 0.000 1.156 79 D CA -0.384 53.630 54.000 0.023 0.000 0.874 79 D CB 0.970 41.761 40.800 -0.015 0.000 1.034 79 D HN -0.095 nan 8.370 nan 0.000 0.502 80 A N 3.092 125.861 122.820 -0.084 0.000 1.978 80 A HA -0.198 4.125 4.320 0.005 0.000 0.220 80 A C 2.120 179.471 177.584 -0.387 0.000 1.170 80 A CA 1.900 53.699 52.037 -0.397 0.000 0.636 80 A CB -0.638 17.761 19.000 -1.003 0.000 0.810 80 A HN 0.634 nan 8.150 nan 0.000 0.448 81 S N -0.517 115.045 115.700 -0.229 0.000 2.493 81 S HA -0.131 4.342 4.470 0.005 0.000 0.243 81 S C 1.435 175.908 174.600 -0.212 0.000 0.991 81 S CA 1.525 59.619 58.200 -0.177 0.000 0.957 81 S CB -0.281 62.870 63.200 -0.082 0.000 0.756 81 S HN 0.611 nan 8.310 nan 0.000 0.521 82 K N 0.181 120.428 120.400 -0.256 0.000 2.358 82 K HA 0.342 4.665 4.320 0.005 0.000 0.197 82 K C -0.099 176.247 176.600 -0.424 0.000 1.025 82 K CA -0.176 55.953 56.287 -0.264 0.000 1.104 82 K CB 0.143 32.533 32.500 -0.184 0.000 0.855 82 K HN 0.409 nan 8.250 nan 0.000 0.531 83 L N 3.074 123.901 121.223 -0.659 0.000 2.439 83 L HA 0.100 4.443 4.340 0.005 0.000 0.269 83 L C -1.750 174.504 176.870 -1.028 0.000 1.179 83 L CA -1.562 52.606 54.840 -1.120 0.000 0.828 83 L CB 0.322 41.281 42.059 -1.833 0.000 1.106 83 L HN -0.116 nan 8.230 nan 0.000 0.467 84 P HA -0.008 nan 4.420 nan 0.000 0.220 84 P C 0.406 177.644 177.300 -0.102 0.000 1.778 84 P CA 0.142 62.970 63.100 -0.454 0.000 0.912 84 P CB -0.294 31.157 31.700 -0.415 0.000 1.861 85 W N 0.349 121.563 121.300 -0.144 0.000 2.402 85 W HA -0.019 4.644 4.660 0.005 0.000 0.286 85 W C 2.307 178.795 176.519 -0.051 0.000 1.221 85 W CA -0.098 57.198 57.345 -0.082 0.000 1.257 85 W CB -0.231 29.203 29.460 -0.043 0.000 1.120 85 W HN 0.106 nan 8.180 nan 0.000 0.551 86 K N 0.763 121.271 120.400 0.179 0.000 2.002 86 K HA -0.204 4.119 4.320 0.005 0.000 0.209 86 K C 1.514 178.160 176.600 0.077 0.000 1.048 86 K CA 1.898 58.244 56.287 0.099 0.000 0.930 86 K CB -0.381 32.150 32.500 0.051 0.000 0.714 86 K HN -0.057 nan 8.250 nan 0.000 0.438 87 D N 0.787 121.222 120.400 0.058 0.000 2.133 87 D HA -0.173 4.471 4.640 0.005 0.000 0.195 87 D C 1.780 178.127 176.300 0.079 0.000 0.997 87 D CA 1.094 55.127 54.000 0.054 0.000 0.840 87 D CB -0.028 40.796 40.800 0.041 0.000 0.947 87 D HN 0.243 nan 8.370 nan 0.000 0.452 88 L N -0.623 120.675 121.223 0.123 0.000 2.492 88 L HA 0.056 4.399 4.340 0.005 0.000 0.223 88 L C -0.007 176.909 176.870 0.076 0.000 1.132 88 L CA 0.108 55.025 54.840 0.128 0.000 0.850 88 L CB -0.392 41.797 42.059 0.216 0.000 0.966 88 L HN 0.017 nan 8.230 nan 0.000 0.454 89 N N 0.212 118.954 118.700 0.070 0.000 2.758 89 N HA -0.152 4.592 4.740 0.005 0.000 0.248 89 N C -0.355 175.147 175.510 -0.012 0.000 1.076 89 N CA -0.053 53.015 53.050 0.030 0.000 0.696 89 N CB -0.745 37.751 38.487 0.016 0.000 0.979 89 N HN 0.084 nan 8.380 nan 0.000 0.550 90 I N 0.749 121.300 120.570 -0.032 0.000 2.587 90 I HA -0.047 4.126 4.170 0.005 0.000 0.284 90 I C 1.430 177.464 176.117 -0.138 0.000 1.134 90 I CA 0.550 61.750 61.300 -0.166 0.000 1.410 90 I CB 0.500 38.245 38.000 -0.425 0.000 1.392 90 I HN 0.229 nan 8.210 nan 0.000 0.545 91 D N 5.276 125.595 120.400 -0.135 0.000 2.149 91 D HA 0.039 4.682 4.640 0.005 0.000 0.206 91 D C 0.334 176.562 176.300 -0.121 0.000 0.967 91 D CA 1.289 55.229 54.000 -0.099 0.000 0.848 91 D CB 0.631 41.385 40.800 -0.077 0.000 0.998 91 D HN 0.272 nan 8.370 nan 0.000 0.474 92 V N 1.392 121.205 119.914 -0.168 0.000 2.686 92 V HA 0.258 4.381 4.120 0.005 0.000 0.306 92 V C -0.109 175.816 176.094 -0.281 0.000 1.065 92 V CA -0.908 61.288 62.300 -0.174 0.000 0.894 92 V CB 2.780 34.535 31.823 -0.114 0.000 1.004 92 V HN -0.254 nan 8.190 nan 0.000 0.424 93 V N 5.341 125.056 119.914 -0.332 0.000 2.432 93 V HA 0.338 4.461 4.120 0.005 0.000 0.275 93 V C 0.131 176.070 176.094 -0.259 0.000 1.043 93 V CA -0.384 61.656 62.300 -0.433 0.000 0.925 93 V CB 1.578 33.001 31.823 -0.667 0.000 0.985 93 V HN 0.642 nan 8.190 nan 0.000 0.466 94 L N 4.420 125.539 121.223 -0.174 0.000 2.295 94 L HA 0.344 4.687 4.340 0.005 0.000 0.288 94 L C 0.313 177.167 176.870 -0.026 0.000 1.079 94 L CA -0.316 54.489 54.840 -0.058 0.000 0.830 94 L CB 1.038 43.102 42.059 0.007 0.000 1.200 94 L HN 0.694 nan 8.230 nan 0.000 0.438 95 E N 3.309 123.503 120.200 -0.010 0.000 2.001 95 E HA 0.147 4.501 4.350 0.005 0.000 0.279 95 E C -0.531 176.168 176.600 0.166 0.000 1.045 95 E CA -0.315 56.120 56.400 0.060 0.000 0.833 95 E CB 0.400 30.140 29.700 0.066 0.000 1.077 95 E HN 0.519 nan 8.360 nan 0.000 0.397 96 C N 3.497 122.916 119.300 0.198 0.000 2.859 96 C HA 0.180 4.643 4.460 0.005 0.000 0.256 96 C C 1.583 176.721 174.990 0.247 0.000 1.660 96 C CA 0.174 59.319 59.018 0.212 0.000 1.755 96 C CB -1.191 26.664 27.740 0.191 0.000 3.127 96 C HN 0.831 nan 8.230 nan 0.000 0.494 97 T N -2.566 112.180 114.554 0.319 0.000 3.035 97 T HA 0.278 4.631 4.350 0.005 0.000 0.259 97 T C 1.827 176.787 174.700 0.433 0.000 1.078 97 T CA 1.544 63.879 62.100 0.391 0.000 1.132 97 T CB -0.104 69.060 68.868 0.494 0.000 0.900 97 T HN 1.099 nan 8.240 nan 0.000 0.480 98 G N 0.512 109.507 108.800 0.326 0.000 2.176 98 G HA2 -0.236 3.727 3.960 0.005 0.000 0.253 98 G HA3 -0.236 3.727 3.960 0.005 0.000 0.253 98 G C 0.433 175.350 174.900 0.028 0.000 0.979 98 G CA 0.248 45.444 45.100 0.160 0.000 0.641 98 G HN 0.565 nan 8.290 nan 0.000 0.530 99 F N -0.903 119.124 119.950 0.128 0.000 2.682 99 F HA 0.462 4.992 4.527 0.005 0.000 0.308 99 F C 1.043 176.709 175.800 -0.222 0.000 1.093 99 F CA -0.230 57.744 58.000 -0.043 0.000 1.244 99 F CB 0.659 39.605 39.000 -0.091 0.000 1.052 99 F HN 0.193 nan 8.300 nan 0.000 0.573 100 Y N -0.398 120.044 120.300 0.238 0.000 2.672 100 Y HA 0.128 4.681 4.550 0.005 0.000 0.272 100 Y C 1.091 177.078 175.900 0.145 0.000 1.055 100 Y CA -0.707 57.510 58.100 0.194 0.000 1.151 100 Y CB 0.043 38.654 38.460 0.252 0.000 1.190 100 Y HN -0.113 nan 8.280 nan 0.000 0.574 101 T N -2.533 112.123 114.554 0.169 0.000 3.607 101 T HA 0.274 4.628 4.350 0.005 0.000 0.225 101 T C -0.466 174.292 174.700 0.097 0.000 0.904 101 T CA -0.115 62.060 62.100 0.126 0.000 0.962 101 T CB -0.446 68.463 68.868 0.068 0.000 1.221 101 T HN 0.349 nan 8.240 nan 0.000 0.641 102 D N -0.557 119.919 120.400 0.126 0.000 2.769 102 D HA 0.233 4.877 4.640 0.005 0.000 0.219 102 D C 0.740 177.113 176.300 0.122 0.000 1.245 102 D CA -0.835 53.223 54.000 0.097 0.000 0.801 102 D CB 1.645 42.487 40.800 0.070 0.000 1.598 102 D HN -0.004 nan 8.370 nan 0.000 0.485 103 K N 1.617 122.077 120.400 0.099 0.000 2.044 103 K HA -0.190 4.133 4.320 0.005 0.000 0.210 103 K C 0.670 177.335 176.600 0.109 0.000 1.049 103 K CA 1.850 58.198 56.287 0.101 0.000 0.927 103 K CB 0.023 32.569 32.500 0.077 0.000 0.713 103 K HN 0.467 nan 8.250 nan 0.000 0.443 104 D N 0.410 120.865 120.400 0.092 0.000 2.144 104 D HA -0.120 4.524 4.640 0.005 0.000 0.200 104 D C 1.799 178.169 176.300 0.116 0.000 0.978 104 D CA 1.124 55.177 54.000 0.088 0.000 0.833 104 D CB 0.041 40.879 40.800 0.063 0.000 0.961 104 D HN 0.281 nan 8.370 nan 0.000 0.470 105 K N 0.608 121.092 120.400 0.140 0.000 2.057 105 K HA 0.004 4.328 4.320 0.005 0.000 0.206 105 K C 2.108 178.920 176.600 0.353 0.000 1.050 105 K CA 0.986 57.396 56.287 0.205 0.000 0.935 105 K CB -0.049 32.536 32.500 0.141 0.000 0.715 105 K HN -0.006 nan 8.250 nan 0.000 0.439 106 A N 1.201 124.219 122.820 0.331 0.000 2.070 106 A HA -0.214 4.110 4.320 0.005 0.000 0.220 106 A C 2.030 179.762 177.584 0.246 0.000 1.159 106 A CA 1.341 53.584 52.037 0.344 0.000 0.656 106 A CB -0.399 18.774 19.000 0.289 0.000 0.800 106 A HN 0.236 nan 8.150 nan 0.000 0.453 107 Q N 0.277 120.184 119.800 0.178 0.000 2.217 107 Q HA -0.173 4.170 4.340 0.005 0.000 0.209 107 Q C 1.931 177.995 176.000 0.107 0.000 0.988 107 Q CA 2.019 57.901 55.803 0.130 0.000 0.878 107 Q CB -0.712 28.086 28.738 0.100 0.000 0.909 107 Q HN 0.614 nan 8.270 nan 0.000 0.424 108 A N -0.112 122.752 122.820 0.074 0.000 1.958 108 A HA -0.273 4.050 4.320 0.005 0.000 0.221 108 A C 1.837 179.381 177.584 -0.068 0.000 1.178 108 A CA 1.871 53.895 52.037 -0.023 0.000 0.642 108 A CB -0.976 17.997 19.000 -0.045 0.000 0.816 108 A HN 0.612 nan 8.150 nan 0.000 0.453 109 H N -0.367 118.745 119.070 0.071 0.000 2.389 109 H HA -0.072 4.487 4.556 0.005 0.000 0.299 109 H C 2.179 177.631 175.328 0.207 0.000 1.081 109 H CA 1.586 57.751 56.048 0.193 0.000 1.345 109 H CB -0.231 29.645 29.762 0.190 0.000 1.393 109 H HN 0.425 nan 8.280 nan 0.000 0.520 110 I N 1.080 121.792 120.570 0.238 0.000 2.179 110 I HA -0.201 3.972 4.170 0.005 0.000 0.242 110 I C 2.127 178.314 176.117 0.116 0.000 1.088 110 I CA 1.079 62.472 61.300 0.154 0.000 1.357 110 I CB -1.027 37.037 38.000 0.108 0.000 1.051 110 I HN 0.217 nan 8.210 nan 0.000 0.409 111 E N 1.306 121.555 120.200 0.082 0.000 2.085 111 E HA -0.188 4.165 4.350 0.005 0.000 0.194 111 E C 2.245 178.863 176.600 0.029 0.000 0.994 111 E CA 1.567 57.992 56.400 0.042 0.000 0.801 111 E CB -0.207 29.503 29.700 0.017 0.000 0.743 111 E HN 0.521 nan 8.360 nan 0.000 0.453 112 A N -0.289 122.549 122.820 0.029 0.000 2.172 112 A HA 0.118 4.441 4.320 0.005 0.000 0.216 112 A C 1.816 179.453 177.584 0.089 0.000 1.154 112 A CA 1.260 53.280 52.037 -0.028 0.000 0.701 112 A CB -0.192 18.691 19.000 -0.195 0.000 0.789 112 A HN 0.399 nan 8.150 nan 0.000 0.465 113 G N -2.886 106.018 108.800 0.173 0.000 2.227 113 G HA2 0.224 4.187 3.960 0.005 0.000 0.168 113 G HA3 0.224 4.187 3.960 0.005 0.000 0.168 113 G C 0.348 175.355 174.900 0.180 0.000 1.006 113 G CA 0.031 45.228 45.100 0.162 0.000 0.684 113 G HN 1.416 nan 8.290 nan 0.000 0.489 114 A N 0.427 123.391 122.820 0.241 0.000 2.462 114 A HA 0.655 4.979 4.320 0.005 0.000 0.243 114 A C 1.290 178.898 177.584 0.042 0.000 1.076 114 A CA 1.080 53.157 52.037 0.066 0.000 0.773 114 A CB 0.370 19.343 19.000 -0.046 0.000 1.010 114 A HN 0.342 nan 8.150 nan 0.000 0.493 115 K N 0.539 120.934 120.400 -0.009 0.000 2.116 115 K HA -0.004 4.319 4.320 0.005 0.000 0.203 115 K C 0.120 176.720 176.600 0.000 0.000 1.052 115 K CA 1.180 57.467 56.287 -0.000 0.000 0.952 115 K CB 0.002 32.493 32.500 -0.015 0.000 0.729 115 K HN 0.668 nan 8.250 nan 0.000 0.446 116 K N 0.195 120.581 120.400 -0.023 0.000 2.536 116 K HA 0.399 4.722 4.320 0.005 0.000 0.269 116 K C -1.540 175.035 176.600 -0.042 0.000 0.965 116 K CA -0.703 55.575 56.287 -0.015 0.000 0.860 116 K CB 3.070 35.560 32.500 -0.017 0.000 1.423 116 K HN -0.279 nan 8.250 nan 0.000 0.438 117 V N 2.399 122.306 119.914 -0.013 0.000 2.540 117 V HA 0.393 4.516 4.120 0.005 0.000 0.302 117 V C -1.245 174.848 176.094 -0.003 0.000 1.035 117 V CA -0.901 61.377 62.300 -0.037 0.000 0.873 117 V CB 1.657 33.490 31.823 0.016 0.000 0.992 117 V HN 0.525 nan 8.190 nan 0.000 0.428 118 L N 6.757 127.968 121.223 -0.020 0.000 2.305 118 L HA 0.658 5.001 4.340 0.005 0.000 0.284 118 L C -0.561 176.341 176.870 0.053 0.000 1.013 118 L CA 0.081 54.937 54.840 0.026 0.000 0.819 118 L CB 1.212 43.282 42.059 0.017 0.000 1.227 118 L HN 0.539 nan 8.230 nan 0.000 0.417 119 I N 3.834 124.463 120.570 0.099 0.000 2.331 119 I HA 0.256 4.430 4.170 0.005 0.000 0.292 119 I C 0.811 177.038 176.117 0.183 0.000 0.998 119 I CA -0.396 60.987 61.300 0.138 0.000 1.267 119 I CB 1.747 39.836 38.000 0.149 0.000 1.386 119 I HN 0.782 nan 8.210 nan 0.000 0.476 120 S N 4.901 120.729 115.700 0.213 0.000 2.930 120 S HA 0.591 5.064 4.470 0.005 0.000 0.257 120 S C 0.107 174.853 174.600 0.244 0.000 1.208 120 S CA -0.251 58.147 58.200 0.330 0.000 1.233 120 S CB -0.426 62.968 63.200 0.324 0.000 0.900 120 S HN 0.774 nan 8.310 nan 0.000 0.472 121 A N 0.718 123.655 122.820 0.195 0.000 2.567 121 A HA 0.723 5.046 4.320 0.005 0.000 0.291 121 A C -3.319 174.325 177.584 0.100 0.000 1.048 121 A CA -1.543 50.544 52.037 0.084 0.000 0.661 121 A CB 0.063 19.091 19.000 0.046 0.000 1.288 121 A HN 0.282 nan 8.150 nan 0.000 0.424 122 P HA 0.409 nan 4.420 nan 0.000 0.267 122 P C -0.453 176.884 177.300 0.061 0.000 1.200 122 P CA 0.575 63.712 63.100 0.061 0.000 0.772 122 P CB 0.804 32.525 31.700 0.035 0.000 0.855 123 A N 1.550 124.409 122.820 0.065 0.000 2.486 123 A HA 0.663 4.986 4.320 0.005 0.000 0.300 123 A C -0.050 177.568 177.584 0.055 0.000 1.048 123 A CA -0.436 51.642 52.037 0.068 0.000 0.696 123 A CB 0.890 19.945 19.000 0.092 0.000 1.278 123 A HN 0.525 nan 8.150 nan 0.000 0.405 124 T N -0.409 114.173 114.554 0.048 0.000 2.816 124 T HA 0.776 5.129 4.350 0.005 0.000 0.282 124 T C 0.714 175.442 174.700 0.047 0.000 0.993 124 T CA 0.340 62.464 62.100 0.040 0.000 0.994 124 T CB 1.200 70.086 68.868 0.029 0.000 1.025 124 T HN 2.672 nan 8.240 nan 0.000 0.529 125 G N 0.523 109.347 108.800 0.040 0.000 2.498 125 G HA2 0.046 4.009 3.960 0.005 0.000 0.651 125 G HA3 0.046 4.009 3.960 0.005 0.000 0.651 125 G C -1.045 173.880 174.900 0.041 0.000 1.284 125 G CA -0.338 44.788 45.100 0.043 0.000 0.950 125 G HN 0.999 nan 8.290 nan 0.000 0.511 126 D N 0.562 120.987 120.400 0.041 0.000 2.483 126 D HA 0.512 5.155 4.640 0.005 0.000 0.220 126 D C 0.230 176.555 176.300 0.042 0.000 1.173 126 D CA 0.065 54.087 54.000 0.037 0.000 0.964 126 D CB -0.426 40.393 40.800 0.033 0.000 1.046 126 D HN 1.054 nan 8.370 nan 0.000 0.517 127 L N -0.292 120.958 121.223 0.044 0.000 2.568 127 L HA 0.612 4.955 4.340 0.005 0.000 0.257 127 L C -0.726 176.174 176.870 0.049 0.000 1.024 127 L CA -1.145 53.725 54.840 0.050 0.000 0.854 127 L CB 0.821 42.917 42.059 0.062 0.000 1.460 127 L HN -0.194 nan 8.230 nan 0.000 0.409 128 K N 0.060 120.492 120.400 0.054 0.000 2.174 128 K HA 0.670 4.994 4.320 0.005 0.000 0.275 128 K C -0.751 175.887 176.600 0.063 0.000 1.015 128 K CA -0.491 55.828 56.287 0.053 0.000 0.933 128 K CB 1.205 33.738 32.500 0.055 0.000 1.025 128 K HN 0.713 nan 8.250 nan 0.000 0.463 129 T N 3.579 118.167 114.554 0.057 0.000 2.772 129 T HA 0.388 4.741 4.350 0.005 0.000 0.288 129 T C -0.392 174.348 174.700 0.066 0.000 0.994 129 T CA -0.634 61.507 62.100 0.067 0.000 0.951 129 T CB 0.415 69.319 68.868 0.059 0.000 0.933 129 T HN 0.253 nan 8.240 nan 0.000 0.447 130 I N 3.988 124.609 120.570 0.086 0.000 2.406 130 I HA 0.398 4.571 4.170 0.005 0.000 0.290 130 I C -0.248 175.928 176.117 0.098 0.000 0.999 130 I CA -1.041 60.312 61.300 0.088 0.000 1.124 130 I CB 1.680 39.751 38.000 0.118 0.000 1.289 130 I HN 0.301 nan 8.210 nan 0.000 0.441 131 V N 7.048 127.008 119.914 0.076 0.000 2.328 131 V HA 0.278 4.401 4.120 0.005 0.000 0.278 131 V C 0.012 176.168 176.094 0.103 0.000 1.021 131 V CA -0.772 61.578 62.300 0.084 0.000 0.838 131 V CB 1.325 33.173 31.823 0.042 0.000 0.999 131 V HN 0.493 nan 8.190 nan 0.000 0.447 132 F N 5.960 125.902 119.950 -0.014 0.000 2.607 132 F HA 0.136 4.666 4.527 0.005 0.000 0.374 132 F C 1.463 177.283 175.800 0.034 0.000 1.104 132 F CA 0.922 58.893 58.000 -0.049 0.000 1.296 132 F CB 0.224 39.113 39.000 -0.185 0.000 1.085 132 F HN 0.739 nan 8.300 nan 0.000 0.584 133 N N 2.074 120.573 118.700 -0.336 0.000 2.909 133 N HA -0.218 4.525 4.740 0.005 0.000 0.242 133 N C 0.691 176.156 175.510 -0.075 0.000 0.975 133 N CA 1.580 54.554 53.050 -0.127 0.000 0.921 133 N CB -1.150 37.355 38.487 0.029 0.000 1.112 133 N HN 0.728 nan 8.380 nan 0.000 0.581 134 T N -0.790 113.717 114.554 -0.078 0.000 3.085 134 T HA 0.090 4.443 4.350 0.005 0.000 0.241 134 T C 1.061 175.677 174.700 -0.140 0.000 0.988 134 T CA 0.922 62.961 62.100 -0.103 0.000 1.117 134 T CB 0.220 69.038 68.868 -0.083 0.000 0.978 134 T HN 0.449 nan 8.240 nan 0.000 0.454 135 N N 1.148 119.765 118.700 -0.139 0.000 2.381 135 N HA -0.024 4.720 4.740 0.005 0.000 0.257 135 N C 0.788 176.182 175.510 -0.192 0.000 1.409 135 N CA -0.238 52.711 53.050 -0.168 0.000 0.836 135 N CB -0.846 37.590 38.487 -0.086 0.000 1.384 135 N HN 0.523 nan 8.380 nan 0.000 0.490 136 H N -0.154 118.732 119.070 -0.307 0.000 2.521 136 H HA 0.059 4.618 4.556 0.005 0.000 0.286 136 H C 0.466 175.626 175.328 -0.280 0.000 1.034 136 H CA 0.714 56.559 56.048 -0.338 0.000 1.278 136 H CB 0.104 29.478 29.762 -0.648 0.000 1.386 136 H HN 0.324 nan 8.280 nan 0.000 0.567 137 Q N 0.669 120.081 119.800 -0.647 0.000 2.472 137 Q HA -0.031 4.312 4.340 0.005 0.000 0.208 137 Q C 1.342 177.292 176.000 -0.084 0.000 0.958 137 Q CA 0.407 56.015 55.803 -0.325 0.000 0.932 137 Q CB 0.198 28.706 28.738 -0.384 0.000 1.007 137 Q HN 0.661 nan 8.270 nan 0.000 0.508 138 E N 0.465 120.618 120.200 -0.078 0.000 2.347 138 E HA -0.041 4.313 4.350 0.005 0.000 0.196 138 E C -0.133 176.493 176.600 0.044 0.000 1.008 138 E CA 0.129 56.520 56.400 -0.015 0.000 0.852 138 E CB 0.172 29.858 29.700 -0.024 0.000 0.783 138 E HN 0.277 nan 8.360 nan 0.000 0.505 139 L N 1.598 122.886 121.223 0.108 0.000 2.367 139 L HA 0.026 4.369 4.340 0.005 0.000 0.275 139 L C 0.622 177.571 176.870 0.132 0.000 1.129 139 L CA -0.192 54.740 54.840 0.154 0.000 0.839 139 L CB 0.621 42.836 42.059 0.259 0.000 1.133 139 L HN 0.089 nan 8.230 nan 0.000 0.453 140 D N -0.153 120.291 120.400 0.073 0.000 2.474 140 D HA 0.162 4.805 4.640 0.005 0.000 0.213 140 D C 1.137 177.445 176.300 0.012 0.000 1.120 140 D CA 0.445 54.468 54.000 0.039 0.000 0.836 140 D CB 0.868 41.684 40.800 0.027 0.000 1.019 140 D HN 0.645 nan 8.370 nan 0.000 0.507 141 G N 0.316 109.125 108.800 0.016 0.000 2.176 141 G HA2 -0.302 3.661 3.960 0.005 0.000 0.232 141 G HA3 -0.302 3.661 3.960 0.005 0.000 0.232 141 G C 1.028 175.931 174.900 0.005 0.000 0.986 141 G CA 0.546 45.644 45.100 -0.003 0.000 0.643 141 G HN 0.767 nan 8.290 nan 0.000 0.522 142 S N -0.478 115.231 115.700 0.015 0.000 2.556 142 S HA 0.439 4.912 4.470 0.005 0.000 0.216 142 S C 0.493 175.107 174.600 0.024 0.000 0.970 142 S CA 0.611 58.821 58.200 0.017 0.000 0.912 142 S CB 0.530 63.739 63.200 0.016 0.000 0.790 142 S HN 0.452 nan 8.310 nan 0.000 0.504 143 E N 1.786 122.005 120.200 0.031 0.000 2.343 143 E HA 0.391 4.745 4.350 0.005 0.000 0.269 143 E C 1.112 177.733 176.600 0.036 0.000 1.047 143 E CA 0.312 56.736 56.400 0.039 0.000 0.874 143 E CB 1.160 30.891 29.700 0.051 0.000 1.033 143 E HN 0.417 nan 8.360 nan 0.000 0.409 144 T N -2.386 112.193 114.554 0.041 0.000 2.987 144 T HA 0.223 4.576 4.350 0.005 0.000 0.248 144 T C 0.363 175.092 174.700 0.049 0.000 0.997 144 T CA -0.216 61.908 62.100 0.041 0.000 1.013 144 T CB 0.339 69.233 68.868 0.044 0.000 1.077 144 T HN 0.150 nan 8.240 nan 0.000 0.483 145 V N 2.164 122.113 119.914 0.058 0.000 2.525 145 V HA 0.725 4.848 4.120 0.005 0.000 0.299 145 V C -0.939 175.198 176.094 0.071 0.000 1.034 145 V CA -0.850 61.492 62.300 0.070 0.000 0.863 145 V CB 1.906 33.782 31.823 0.087 0.000 0.999 145 V HN 0.263 nan 8.190 nan 0.000 0.423 146 V N 2.799 122.757 119.914 0.073 0.000 2.876 146 V HA 0.643 4.766 4.120 0.005 0.000 0.312 146 V C -0.089 176.060 176.094 0.091 0.000 1.085 146 V CA -0.532 61.816 62.300 0.080 0.000 0.945 146 V CB 2.431 34.304 31.823 0.082 0.000 1.017 146 V HN 0.866 nan 8.190 nan 0.000 0.428 147 S N 1.917 117.675 115.700 0.097 0.000 2.489 147 S HA 0.569 5.042 4.470 0.005 0.000 0.291 147 S C 0.934 175.611 174.600 0.128 0.000 1.151 147 S CA 0.182 58.451 58.200 0.115 0.000 1.082 147 S CB 1.459 64.723 63.200 0.107 0.000 1.019 147 S HN 1.136 nan 8.310 nan 0.000 0.492 148 G N 2.510 111.408 108.800 0.164 0.000 3.314 148 G HA2 0.508 4.471 3.960 0.005 0.000 0.238 148 G HA3 0.508 4.471 3.960 0.005 0.000 0.238 148 G C 0.788 175.851 174.900 0.272 0.000 1.184 148 G CA 0.351 45.552 45.100 0.169 0.000 0.806 148 G HN 1.620 nan 8.290 nan 0.000 0.536 149 A N -0.423 122.539 122.820 0.235 0.000 6.226 149 A HA 0.077 4.400 4.320 0.005 0.000 0.254 149 A C 0.903 178.641 177.584 0.258 0.000 2.160 149 A CA 0.811 52.979 52.037 0.217 0.000 0.705 149 A CB -1.604 17.500 19.000 0.173 0.000 1.036 149 A HN 1.950 nan 8.150 nan 0.000 0.366 150 S N -1.405 114.374 115.700 0.132 0.000 2.767 150 S HA 0.697 5.171 4.470 0.005 0.000 0.300 150 S C 1.418 176.014 174.600 -0.008 0.000 1.123 150 S CA 0.461 58.611 58.200 -0.082 0.000 0.992 150 S CB 1.217 64.397 63.200 -0.034 0.000 1.138 150 S HN 2.378 nan 8.310 nan 0.000 0.550 151 G N 0.504 109.239 108.800 -0.109 0.000 2.421 151 G HA2 -0.113 3.851 3.960 0.005 0.000 0.216 151 G HA3 -0.113 3.851 3.960 0.005 0.000 0.216 151 G C 1.158 176.054 174.900 -0.006 0.000 1.171 151 G CA 1.378 46.598 45.100 0.200 0.000 0.775 151 G HN 0.735 nan 8.290 nan 0.000 0.543 152 T N 1.082 115.635 114.554 -0.001 0.000 2.746 152 T HA -0.111 4.242 4.350 0.005 0.000 0.267 152 T C 2.641 177.217 174.700 -0.207 0.000 1.039 152 T CA 1.773 63.739 62.100 -0.224 0.000 1.142 152 T CB -0.557 68.347 68.868 0.060 0.000 0.866 152 T HN 0.307 nan 8.240 nan 0.000 0.444 153 T N 2.586 117.104 114.554 -0.060 0.000 2.720 153 T HA -0.106 4.247 4.350 0.005 0.000 0.268 153 T C 1.944 176.621 174.700 -0.038 0.000 1.037 153 T CA 0.954 63.036 62.100 -0.029 0.000 1.144 153 T CB -0.356 68.530 68.868 0.030 0.000 0.864 153 T HN 0.425 nan 8.240 nan 0.000 0.444 154 N N 1.248 119.953 118.700 0.008 0.000 2.309 154 N HA -0.082 4.661 4.740 0.005 0.000 0.182 154 N C 2.214 177.686 175.510 -0.063 0.000 1.018 154 N CA 1.431 54.498 53.050 0.027 0.000 0.876 154 N CB -0.167 38.407 38.487 0.144 0.000 0.972 154 N HN 0.534 nan 8.380 nan 0.000 0.434 155 S N 0.597 116.145 115.700 -0.253 0.000 2.428 155 S HA -0.058 4.415 4.470 0.005 0.000 0.230 155 S C 1.887 176.395 174.600 -0.153 0.000 1.014 155 S CA 0.418 58.442 58.200 -0.294 0.000 0.957 155 S CB -0.134 62.553 63.200 -0.855 0.000 0.784 155 S HN 0.227 nan 8.310 nan 0.000 0.499 156 L N 1.253 122.380 121.223 -0.160 0.000 2.286 156 L HA 0.548 4.891 4.340 0.005 0.000 0.203 156 L C 2.534 179.336 176.870 -0.113 0.000 1.068 156 L CA 1.186 55.962 54.840 -0.106 0.000 0.811 156 L CB -1.092 40.913 42.059 -0.089 0.000 0.989 156 L HN 0.230 nan 8.230 nan 0.000 0.467 157 A N 1.424 124.174 122.820 -0.116 0.000 1.873 157 A HA -0.127 4.196 4.320 0.005 0.000 0.218 157 A C -0.060 177.401 177.584 -0.205 0.000 1.193 157 A CA 2.270 54.235 52.037 -0.120 0.000 0.629 157 A CB -2.295 16.655 19.000 -0.083 0.000 0.826 157 A HN 0.516 nan 8.150 nan 0.000 0.447 158 P HA -0.062 nan 4.420 nan 0.000 0.219 158 P C 1.592 178.500 177.300 -0.653 0.000 1.150 158 P CA 1.362 64.095 63.100 -0.611 0.000 0.814 158 P CB -0.217 30.843 31.700 -1.066 0.000 0.787 159 V N 1.165 120.798 119.914 -0.468 0.000 2.270 159 V HA -0.187 3.936 4.120 0.005 0.000 0.245 159 V C 2.863 178.926 176.094 -0.052 0.000 1.043 159 V CA 2.228 64.452 62.300 -0.126 0.000 1.014 159 V CB -1.783 30.107 31.823 0.112 0.000 0.645 159 V HN 0.085 nan 8.190 nan 0.000 0.447 160 A N -0.189 122.594 122.820 -0.063 0.000 1.940 160 A HA -0.299 4.025 4.320 0.005 0.000 0.219 160 A C 2.335 179.900 177.584 -0.032 0.000 1.176 160 A CA 2.364 54.383 52.037 -0.029 0.000 0.631 160 A CB -0.510 18.470 19.000 -0.032 0.000 0.814 160 A HN 0.552 nan 8.150 nan 0.000 0.446 161 K N -0.433 119.921 120.400 -0.077 0.000 2.025 161 K HA -0.073 4.250 4.320 0.005 0.000 0.207 161 K C 1.837 178.416 176.600 -0.035 0.000 1.049 161 K CA 1.532 57.780 56.287 -0.065 0.000 0.933 161 K CB -0.264 32.179 32.500 -0.096 0.000 0.714 161 K HN 0.216 nan 8.250 nan 0.000 0.438 162 V N 1.885 121.780 119.914 -0.032 0.000 2.295 162 V HA -0.269 3.854 4.120 0.005 0.000 0.246 162 V C 2.355 178.507 176.094 0.098 0.000 1.049 162 V CA 1.678 63.990 62.300 0.019 0.000 1.024 162 V CB -0.386 31.467 31.823 0.049 0.000 0.648 162 V HN 0.325 nan 8.190 nan 0.000 0.447 163 L N 0.225 121.531 121.223 0.138 0.000 2.013 163 L HA -0.259 4.084 4.340 0.005 0.000 0.212 163 L C 2.464 179.457 176.870 0.205 0.000 1.073 163 L CA 2.333 57.321 54.840 0.246 0.000 0.753 163 L CB -0.784 41.357 42.059 0.135 0.000 0.890 163 L HN 0.436 nan 8.230 nan 0.000 0.432 164 N N -0.157 118.595 118.700 0.087 0.000 2.106 164 N HA -0.199 4.544 4.740 0.005 0.000 0.188 164 N C 1.516 177.032 175.510 0.011 0.000 1.029 164 N CA 1.622 54.701 53.050 0.049 0.000 0.848 164 N CB -0.079 38.417 38.487 0.015 0.000 1.007 164 N HN 0.194 nan 8.380 nan 0.000 0.423 165 D N -0.100 120.287 120.400 -0.021 0.000 2.123 165 D HA -0.121 4.522 4.640 0.005 0.000 0.196 165 D C 0.902 177.122 176.300 -0.133 0.000 0.992 165 D CA 1.188 55.148 54.000 -0.067 0.000 0.833 165 D CB -0.318 40.439 40.800 -0.072 0.000 0.954 165 D HN 0.400 nan 8.370 nan 0.000 0.455 166 D N -1.690 118.584 120.400 -0.210 0.000 2.327 166 D HA 0.063 4.706 4.640 0.005 0.000 0.205 166 D C 1.004 176.820 176.300 -0.807 0.000 0.989 166 D CA 0.330 53.996 54.000 -0.556 0.000 0.873 166 D CB 0.161 40.486 40.800 -0.793 0.000 0.955 166 D HN 0.222 nan 8.370 nan 0.000 0.515 167 F N -0.734 119.208 119.950 -0.012 0.000 2.831 167 F HA 0.348 4.879 4.527 0.007 0.000 0.334 167 F C 0.940 176.737 175.800 -0.006 0.000 1.071 167 F CA -0.077 57.920 58.000 -0.006 0.000 1.172 167 F CB 0.725 39.725 39.000 -0.000 0.000 1.054 167 F HN -0.140 nan 8.300 nan 0.000 0.572 168 G N 2.678 111.545 108.800 0.110 0.000 3.273 168 G HA2 -0.201 3.762 3.960 0.005 0.000 0.325 168 G HA3 -0.201 3.762 3.960 0.005 0.000 0.325 168 G C -0.802 174.149 174.900 0.085 0.000 0.960 168 G CA -0.680 44.463 45.100 0.071 0.000 0.808 168 G HN 0.235 nan 8.290 nan 0.000 0.387 169 L N 3.908 125.170 121.223 0.064 0.000 2.418 169 L HA 0.497 4.840 4.340 0.005 0.000 0.274 169 L C 1.346 178.234 176.870 0.031 0.000 1.135 169 L CA 0.246 55.115 54.840 0.049 0.000 0.870 169 L CB 1.335 43.417 42.059 0.038 0.000 1.154 169 L HN 0.388 nan 8.230 nan 0.000 0.462 170 V N 4.090 124.021 119.914 0.028 0.000 2.374 170 V HA 0.112 4.235 4.120 0.005 0.000 0.241 170 V C 0.511 176.612 176.094 0.012 0.000 1.034 170 V CA 1.348 63.659 62.300 0.018 0.000 1.037 170 V CB -0.591 31.242 31.823 0.017 0.000 0.682 170 V HN 0.965 nan 8.190 nan 0.000 0.463 171 E N -1.487 118.719 120.200 0.011 0.000 2.392 171 E HA 0.568 4.921 4.350 0.005 0.000 0.281 171 E C -0.684 175.919 176.600 0.005 0.000 1.088 171 E CA -0.387 56.017 56.400 0.006 0.000 0.850 171 E CB 1.511 31.213 29.700 0.004 0.000 1.267 171 E HN 0.218 nan 8.360 nan 0.000 0.438 172 G N 0.565 109.366 108.800 0.003 0.000 2.660 172 G HA2 0.595 4.558 3.960 0.005 0.000 0.290 172 G HA3 0.595 4.558 3.960 0.005 0.000 0.290 172 G C -1.672 173.227 174.900 -0.001 0.000 1.432 172 G CA -0.919 44.181 45.100 0.001 0.000 0.807 172 G HN 0.374 nan 8.290 nan 0.000 0.485 173 L N 0.509 121.730 121.223 -0.003 0.000 2.370 173 L HA 0.738 5.081 4.340 0.005 0.000 0.266 173 L C -0.221 176.646 176.870 -0.005 0.000 1.002 173 L CA -0.836 54.002 54.840 -0.004 0.000 0.818 173 L CB 2.513 44.569 42.059 -0.005 0.000 1.325 173 L HN 0.582 nan 8.230 nan 0.000 0.418 174 M N 1.458 121.056 119.600 -0.003 0.000 2.465 174 M HA 0.564 5.047 4.480 0.005 0.000 0.316 174 M C -1.524 174.777 176.300 0.001 0.000 1.121 174 M CA -0.087 55.211 55.300 -0.003 0.000 0.934 174 M CB 2.300 34.900 32.600 0.000 0.000 1.692 174 M HN 0.524 nan 8.290 nan 0.000 0.444 175 T N 2.235 116.789 114.554 -0.000 0.000 2.879 175 T HA 0.334 4.687 4.350 0.005 0.000 0.290 175 T C -0.898 173.817 174.700 0.024 0.000 0.993 175 T CA -0.357 61.748 62.100 0.010 0.000 0.975 175 T CB 1.598 70.465 68.868 -0.001 0.000 0.981 175 T HN 0.704 nan 8.240 nan 0.000 0.439 176 T N 3.682 118.276 114.554 0.066 0.000 2.743 176 T HA 0.526 4.879 4.350 0.005 0.000 0.292 176 T C -0.163 174.606 174.700 0.116 0.000 0.972 176 T CA -0.617 61.556 62.100 0.122 0.000 0.967 176 T CB -0.345 68.675 68.868 0.253 0.000 0.926 176 T HN 0.345 nan 8.240 nan 0.000 0.459 177 I N 6.879 127.484 120.570 0.058 0.000 2.308 177 I HA 0.301 4.474 4.170 0.005 0.000 0.293 177 I C 0.542 176.702 176.117 0.071 0.000 1.078 177 I CA -0.235 61.098 61.300 0.054 0.000 1.292 177 I CB 0.200 38.200 38.000 0.000 0.000 1.423 177 I HN 0.548 nan 8.210 nan 0.000 0.493 178 H N 5.631 124.705 119.070 0.006 0.000 2.538 178 H HA 0.682 5.242 4.556 0.006 0.000 0.353 178 H C -0.488 174.831 175.328 -0.015 0.000 1.109 178 H CA -0.920 55.116 56.048 -0.020 0.000 1.192 178 H CB 1.990 31.767 29.762 0.026 0.000 1.555 178 H HN 0.654 nan 8.280 nan 0.000 0.518 179 A N 3.962 126.828 122.820 0.076 0.000 2.507 179 A HA 0.133 4.457 4.320 0.005 0.000 0.235 179 A C -0.482 177.211 177.584 0.181 0.000 1.070 179 A CA -0.029 52.037 52.037 0.048 0.000 0.768 179 A CB -0.484 18.432 19.000 -0.140 0.000 1.011 179 A HN 0.653 nan 8.150 nan 0.000 0.502 180 Y N 0.294 120.661 120.300 0.112 0.000 2.326 180 Y HA 0.574 5.127 4.550 0.005 0.000 0.333 180 Y C 0.645 176.590 175.900 0.076 0.000 1.240 180 Y CA -0.330 57.813 58.100 0.073 0.000 1.365 180 Y CB 0.246 38.732 38.460 0.042 0.000 1.289 180 Y HN 0.763 nan 8.280 nan 0.000 0.548 181 T N -1.585 113.087 114.554 0.197 0.000 2.858 181 T HA 0.507 4.861 4.350 0.005 0.000 0.285 181 T C 1.084 175.889 174.700 0.175 0.000 1.052 181 T CA -0.564 61.606 62.100 0.118 0.000 1.009 181 T CB 1.197 70.106 68.868 0.068 0.000 1.241 181 T HN 0.907 nan 8.240 nan 0.000 0.542 182 G N 0.410 109.287 108.800 0.128 0.000 2.498 182 G HA2 -0.113 3.851 3.960 0.005 0.000 0.219 182 G HA3 -0.113 3.851 3.960 0.005 0.000 0.219 182 G C 0.965 175.941 174.900 0.127 0.000 1.119 182 G CA 0.886 46.065 45.100 0.131 0.000 0.766 182 G HN 0.945 nan 8.290 nan 0.000 0.552 183 D N -0.237 120.235 120.400 0.121 0.000 2.328 183 D HA 0.016 4.660 4.640 0.005 0.000 0.226 183 D C 0.711 177.142 176.300 0.218 0.000 1.066 183 D CA -0.008 54.081 54.000 0.148 0.000 0.861 183 D CB -0.047 40.830 40.800 0.128 0.000 0.912 183 D HN 0.297 nan 8.370 nan 0.000 0.521 184 Q N 0.296 120.193 119.800 0.163 0.000 2.222 184 Q HA 0.294 4.637 4.340 0.005 0.000 0.252 184 Q C -0.352 175.721 176.000 0.122 0.000 0.926 184 Q CA -0.854 55.032 55.803 0.139 0.000 0.899 184 Q CB 1.219 30.015 28.738 0.097 0.000 1.250 184 Q HN 0.002 nan 8.270 nan 0.000 0.441 185 N N 0.356 119.123 118.700 0.111 0.000 2.503 185 N HA 0.057 4.801 4.740 0.005 0.000 0.267 185 N C 0.515 176.029 175.510 0.007 0.000 1.214 185 N CA 0.149 53.239 53.050 0.066 0.000 0.959 185 N CB 0.951 39.480 38.487 0.071 0.000 1.142 185 N HN 0.534 nan 8.380 nan 0.000 0.455 186 T N 0.403 114.958 114.554 0.001 0.000 2.770 186 T HA -0.046 4.307 4.350 0.005 0.000 0.263 186 T C 0.597 175.271 174.700 -0.043 0.000 1.039 186 T CA 1.166 63.247 62.100 -0.032 0.000 1.142 186 T CB 0.086 68.949 68.868 -0.008 0.000 0.868 186 T HN 0.391 nan 8.240 nan 0.000 0.435 187 Q N 1.235 121.023 119.800 -0.020 0.000 2.351 187 Q HA 0.296 4.639 4.340 0.005 0.000 0.273 187 Q C -1.139 174.857 176.000 -0.007 0.000 1.077 187 Q CA -0.705 55.086 55.803 -0.019 0.000 0.843 187 Q CB 1.153 29.884 28.738 -0.012 0.000 1.367 187 Q HN 0.217 nan 8.270 nan 0.000 0.449 188 D N 1.403 121.797 120.400 -0.010 0.000 2.662 188 D HA 0.215 4.858 4.640 0.005 0.000 0.237 188 D C -0.575 175.732 176.300 0.011 0.000 1.154 188 D CA 0.876 54.876 54.000 -0.000 0.000 0.861 188 D CB 0.204 41.002 40.800 -0.004 0.000 1.146 188 D HN 0.563 nan 8.370 nan 0.000 0.518 189 A N 3.647 126.482 122.820 0.025 0.000 2.601 189 A HA 0.604 4.927 4.320 0.005 0.000 0.291 189 A C -2.818 174.795 177.584 0.048 0.000 1.075 189 A CA -1.383 50.672 52.037 0.029 0.000 0.671 189 A CB 1.046 20.061 19.000 0.023 0.000 1.277 189 A HN 0.232 nan 8.150 nan 0.000 0.417 190 P HA 0.089 nan 4.420 nan 0.000 0.265 190 P C -0.847 176.495 177.300 0.071 0.000 1.187 190 P CA 0.553 63.682 63.100 0.049 0.000 0.766 190 P CB 0.146 31.860 31.700 0.024 0.000 0.820 191 H N 3.395 122.466 119.070 0.002 0.000 2.467 191 H HA 0.230 4.789 4.556 0.006 0.000 0.326 191 H C 1.288 176.618 175.328 0.003 0.000 1.094 191 H CA -0.510 55.539 56.048 0.002 0.000 1.253 191 H CB 0.958 30.718 29.762 -0.004 0.000 1.439 191 H HN 0.331 nan 8.280 nan 0.000 0.479 192 R N 2.896 123.112 120.500 -0.474 0.000 2.119 192 R HA -0.167 4.176 4.340 0.005 0.000 0.246 192 R C 1.120 177.356 176.300 -0.107 0.000 1.146 192 R CA 1.974 57.917 56.100 -0.261 0.000 0.962 192 R CB 0.216 30.318 30.300 -0.330 0.000 0.863 192 R HN 0.526 nan 8.270 nan 0.000 0.442 193 K N -1.500 118.891 120.400 -0.014 0.000 2.410 193 K HA 0.128 4.452 4.320 0.005 0.000 0.200 193 K C 0.442 177.150 176.600 0.179 0.000 1.023 193 K CA 0.489 56.855 56.287 0.131 0.000 1.149 193 K CB 1.101 33.694 32.500 0.155 0.000 0.859 193 K HN 0.442 nan 8.250 nan 0.000 0.514 194 G N 2.011 110.938 108.800 0.212 0.000 2.155 194 G HA2 -0.263 3.701 3.960 0.005 0.000 0.257 194 G HA3 -0.263 3.701 3.960 0.005 0.000 0.257 194 G C -0.317 174.623 174.900 0.067 0.000 0.983 194 G CA 0.307 45.475 45.100 0.113 0.000 0.676 194 G HN 0.436 nan 8.290 nan 0.000 0.528 195 D N 0.464 120.887 120.400 0.039 0.000 2.336 195 D HA 0.272 4.915 4.640 0.005 0.000 0.249 195 D C 1.471 177.690 176.300 -0.135 0.000 1.213 195 D CA -0.246 53.679 54.000 -0.125 0.000 0.870 195 D CB 0.443 41.072 40.800 -0.285 0.000 1.076 195 D HN 0.344 nan 8.370 nan 0.000 0.483 196 K N 2.628 122.987 120.400 -0.068 0.000 2.442 196 K HA -0.057 4.266 4.320 0.005 0.000 0.198 196 K C 1.644 178.207 176.600 -0.062 0.000 1.042 196 K CA 0.669 56.930 56.287 -0.043 0.000 0.958 196 K CB 0.579 33.065 32.500 -0.024 0.000 0.766 196 K HN 0.324 nan 8.250 nan 0.000 0.474 197 R N -0.134 120.307 120.500 -0.098 0.000 2.123 197 R HA 0.127 4.470 4.340 0.005 0.000 0.209 197 R C 1.998 178.221 176.300 -0.127 0.000 1.078 197 R CA 0.323 56.368 56.100 -0.092 0.000 1.028 197 R CB 0.110 30.364 30.300 -0.077 0.000 0.939 197 R HN -0.019 nan 8.270 nan 0.000 0.463 198 R N 0.541 120.895 120.500 -0.242 0.000 2.293 198 R HA -0.011 4.332 4.340 0.005 0.000 0.219 198 R C 1.880 178.068 176.300 -0.187 0.000 1.091 198 R CA 0.924 56.837 56.100 -0.310 0.000 1.004 198 R CB -0.091 29.846 30.300 -0.605 0.000 0.865 198 R HN 0.179 nan 8.270 nan 0.000 0.469 199 A N 1.030 123.774 122.820 -0.127 0.000 2.121 199 A HA -0.054 4.269 4.320 0.005 0.000 0.218 199 A C 0.726 178.324 177.584 0.022 0.000 1.154 199 A CA 0.748 52.810 52.037 0.042 0.000 0.679 199 A CB 0.005 19.035 19.000 0.050 0.000 0.795 199 A HN 0.025 nan 8.150 nan 0.000 0.458 200 R N -0.558 119.932 120.500 -0.016 0.000 2.528 200 R HA 0.514 4.857 4.340 0.005 0.000 0.271 200 R C 0.273 176.553 176.300 -0.034 0.000 1.056 200 R CA 0.062 56.150 56.100 -0.021 0.000 1.117 200 R CB -0.024 30.258 30.300 -0.030 0.000 1.085 200 R HN 0.199 nan 8.270 nan 0.000 0.530 201 A N 1.440 124.234 122.820 -0.043 0.000 2.550 201 A HA 0.137 4.461 4.320 0.005 0.000 0.263 201 A C 1.370 178.881 177.584 -0.121 0.000 1.065 201 A CA 0.818 52.811 52.037 -0.074 0.000 0.786 201 A CB -0.232 18.729 19.000 -0.066 0.000 0.985 201 A HN 0.836 nan 8.150 nan 0.000 0.518 202 A N 3.081 125.787 122.820 -0.191 0.000 1.930 202 A HA 0.224 4.547 4.320 0.005 0.000 0.217 202 A C 1.940 179.255 177.584 -0.447 0.000 1.175 202 A CA 1.764 53.624 52.037 -0.294 0.000 0.627 202 A CB -0.250 18.530 19.000 -0.367 0.000 0.815 202 A HN 1.796 nan 8.150 nan 0.000 0.443 203 A N -1.077 121.452 122.820 -0.484 0.000 2.460 203 A HA 0.385 4.708 4.320 0.005 0.000 0.258 203 A C 0.733 178.221 177.584 -0.161 0.000 1.300 203 A CA 0.079 51.857 52.037 -0.432 0.000 0.913 203 A CB 0.129 18.874 19.000 -0.424 0.000 1.031 203 A HN 0.267 nan 8.150 nan 0.000 0.512 204 E N -0.286 119.841 120.200 -0.123 0.000 2.759 204 E HA 0.169 4.522 4.350 0.005 0.000 0.220 204 E C -1.086 175.490 176.600 -0.039 0.000 0.974 204 E CA 0.007 56.369 56.400 -0.062 0.000 1.148 204 E CB 0.128 29.793 29.700 -0.058 0.000 1.059 204 E HN 0.658 nan 8.360 nan 0.000 0.493 205 N N 0.023 118.701 118.700 -0.036 0.000 2.396 205 N HA 0.416 5.160 4.740 0.005 0.000 0.275 205 N C -1.029 174.483 175.510 0.002 0.000 1.218 205 N CA -0.558 52.481 53.050 -0.018 0.000 0.812 205 N CB 2.223 40.693 38.487 -0.027 0.000 1.592 205 N HN -0.143 nan 8.380 nan 0.000 0.480 206 I N 1.958 122.532 120.570 0.007 0.000 2.352 206 I HA 0.328 4.501 4.170 0.005 0.000 0.290 206 I C -0.500 175.620 176.117 0.006 0.000 1.036 206 I CA -0.126 61.183 61.300 0.016 0.000 1.336 206 I CB 0.410 38.418 38.000 0.015 0.000 1.407 206 I HN 0.324 nan 8.210 nan 0.000 0.497 207 I N 8.880 129.455 120.570 0.010 0.000 2.437 207 I HA 0.299 4.472 4.170 0.005 0.000 0.279 207 I C -2.329 173.783 176.117 -0.009 0.000 1.028 207 I CA -2.109 59.188 61.300 -0.006 0.000 1.142 207 I CB 1.246 39.237 38.000 -0.015 0.000 1.266 207 I HN 0.234 nan 8.210 nan 0.000 0.461 208 P HA 0.045 nan 4.420 nan 0.000 0.265 208 P C -0.792 176.489 177.300 -0.030 0.000 1.193 208 P CA 0.254 63.344 63.100 -0.015 0.000 0.765 208 P CB 0.541 32.232 31.700 -0.015 0.000 0.823 209 N N 0.044 118.725 118.700 -0.032 0.000 2.591 209 N HA 0.235 4.978 4.740 0.005 0.000 0.263 209 N C -0.876 174.610 175.510 -0.041 0.000 1.308 209 N CA -0.470 52.551 53.050 -0.049 0.000 0.837 209 N CB 1.733 40.176 38.487 -0.072 0.000 1.548 209 N HN 0.373 nan 8.380 nan 0.000 0.493 210 S N -0.010 115.663 115.700 -0.045 0.000 2.614 210 S HA 0.509 4.982 4.470 0.005 0.000 0.265 210 S C -0.032 174.548 174.600 -0.034 0.000 1.303 210 S CA -0.156 58.024 58.200 -0.032 0.000 1.000 210 S CB 1.735 64.916 63.200 -0.031 0.000 0.935 210 S HN 0.532 nan 8.310 nan 0.000 0.551 211 T N -0.512 114.031 114.554 -0.019 0.000 3.012 211 T HA 0.545 4.898 4.350 0.005 0.000 0.330 211 T C 0.833 175.530 174.700 -0.005 0.000 1.321 211 T CA -0.106 61.986 62.100 -0.013 0.000 1.067 211 T CB 0.936 69.805 68.868 0.003 0.000 1.235 211 T HN 0.895 nan 8.240 nan 0.000 0.479 212 G N 1.589 110.387 108.800 -0.004 0.000 2.744 212 G HA2 0.277 4.240 3.960 0.005 0.000 0.211 212 G HA3 0.277 4.240 3.960 0.005 0.000 0.211 212 G C 1.664 176.566 174.900 0.004 0.000 1.143 212 G CA 0.890 45.990 45.100 0.000 0.000 0.788 212 G HN 1.058 nan 8.290 nan 0.000 0.534 213 A N 1.504 124.328 122.820 0.007 0.000 1.881 213 A HA -0.006 4.317 4.320 0.005 0.000 0.219 213 A C 2.791 180.374 177.584 -0.001 0.000 1.215 213 A CA 2.791 54.830 52.037 0.004 0.000 0.648 213 A CB -0.952 18.051 19.000 0.004 0.000 0.832 213 A HN 0.816 nan 8.150 nan 0.000 0.455 214 A N -1.206 121.613 122.820 -0.001 0.000 1.874 214 A HA -0.044 4.279 4.320 0.005 0.000 0.214 214 A C 2.113 179.695 177.584 -0.002 0.000 1.189 214 A CA 1.864 53.898 52.037 -0.004 0.000 0.615 214 A CB -0.448 18.550 19.000 -0.003 0.000 0.830 214 A HN 0.530 nan 8.150 nan 0.000 0.443 215 K N -0.293 120.107 120.400 -0.000 0.000 2.074 215 K HA -0.118 4.205 4.320 0.005 0.000 0.209 215 K C 1.471 178.072 176.600 0.002 0.000 1.048 215 K CA 1.451 57.738 56.287 0.000 0.000 0.926 215 K CB -0.238 32.262 32.500 0.000 0.000 0.713 215 K HN 0.403 nan 8.250 nan 0.000 0.444 216 A N 0.056 122.878 122.820 0.003 0.000 2.415 216 A HA 0.124 4.447 4.320 0.005 0.000 0.248 216 A C 1.377 178.964 177.584 0.005 0.000 1.299 216 A CA -0.178 51.863 52.037 0.007 0.000 0.899 216 A CB -0.179 18.828 19.000 0.011 0.000 0.997 216 A HN 0.320 nan 8.150 nan 0.000 0.506 217 I N 0.175 120.745 120.570 -0.000 0.000 2.493 217 I HA -0.095 4.078 4.170 0.005 0.000 0.254 217 I C 2.164 178.277 176.117 -0.006 0.000 1.160 217 I CA 1.390 62.687 61.300 -0.005 0.000 1.445 217 I CB -0.325 37.668 38.000 -0.012 0.000 1.086 217 I HN 0.276 nan 8.210 nan 0.000 0.433 218 G N -0.264 108.534 108.800 -0.003 0.000 2.509 218 G HA2 -0.230 3.733 3.960 0.005 0.000 0.218 218 G HA3 -0.230 3.733 3.960 0.005 0.000 0.218 218 G C 1.749 176.649 174.900 -0.001 0.000 1.124 218 G CA 0.455 45.553 45.100 -0.004 0.000 0.776 218 G HN 0.362 nan 8.290 nan 0.000 0.547 219 K N -0.351 120.052 120.400 0.004 0.000 2.217 219 K HA 0.076 4.399 4.320 0.005 0.000 0.202 219 K C 2.309 178.913 176.600 0.007 0.000 1.051 219 K CA 0.603 56.896 56.287 0.009 0.000 0.952 219 K CB 0.129 32.640 32.500 0.019 0.000 0.736 219 K HN 0.250 nan 8.250 nan 0.000 0.453 220 V N 0.821 120.736 119.914 0.001 0.000 2.575 220 V HA 0.051 4.174 4.120 0.005 0.000 0.242 220 V C 0.907 176.987 176.094 -0.023 0.000 1.045 220 V CA 0.798 63.094 62.300 -0.007 0.000 1.065 220 V CB 0.121 31.941 31.823 -0.005 0.000 0.717 220 V HN 0.154 nan 8.190 nan 0.000 0.467 221 I N 0.948 121.504 120.570 -0.023 0.000 2.595 221 I HA 0.257 4.430 4.170 0.005 0.000 0.275 221 I C -2.010 174.095 176.117 -0.021 0.000 1.092 221 I CA -1.596 59.687 61.300 -0.030 0.000 1.145 221 I CB 1.743 39.721 38.000 -0.035 0.000 1.276 221 I HN 0.086 nan 8.210 nan 0.000 0.497 222 P HA -0.223 nan 4.420 nan 0.000 0.216 222 P C 1.359 178.651 177.300 -0.013 0.000 1.150 222 P CA 1.274 64.366 63.100 -0.013 0.000 0.843 222 P CB 0.110 31.802 31.700 -0.013 0.000 0.787 223 E N 0.728 120.918 120.200 -0.017 0.000 2.478 223 E HA -0.117 4.236 4.350 0.005 0.000 0.198 223 E C 1.319 177.913 176.600 -0.010 0.000 1.046 223 E CA 0.797 57.188 56.400 -0.014 0.000 0.870 223 E CB -0.791 28.898 29.700 -0.018 0.000 0.818 223 E HN 0.427 nan 8.360 nan 0.000 0.527 224 I N -1.520 119.044 120.570 -0.010 0.000 3.856 224 I HA 0.326 4.499 4.170 0.005 0.000 0.330 224 I C -0.147 175.968 176.117 -0.005 0.000 1.546 224 I CA -0.851 60.445 61.300 -0.006 0.000 1.132 224 I CB 0.173 38.169 38.000 -0.006 0.000 1.157 224 I HN -0.323 nan 8.210 nan 0.000 0.440 225 D N 2.514 122.911 120.400 -0.005 0.000 2.533 225 D HA 0.241 4.884 4.640 0.005 0.000 0.236 225 D C 1.544 177.844 176.300 -0.001 0.000 1.137 225 D CA 2.124 56.123 54.000 -0.003 0.000 0.867 225 D CB 0.837 41.636 40.800 -0.002 0.000 1.170 225 D HN 0.610 nan 8.370 nan 0.000 0.474 226 G N 3.782 112.582 108.800 -0.001 0.000 2.205 226 G HA2 -0.357 3.606 3.960 0.005 0.000 0.261 226 G HA3 -0.357 3.606 3.960 0.005 0.000 0.261 226 G C 1.144 176.044 174.900 0.000 0.000 0.980 226 G CA 0.656 45.756 45.100 -0.000 0.000 0.632 226 G HN 0.587 nan 8.290 nan 0.000 0.533 227 K N -0.546 119.854 120.400 0.000 0.000 2.400 227 K HA 0.390 4.713 4.320 0.005 0.000 0.194 227 K C 0.848 177.448 176.600 0.001 0.000 1.033 227 K CA 0.354 56.642 56.287 0.002 0.000 1.021 227 K CB 0.300 32.802 32.500 0.003 0.000 0.808 227 K HN 0.401 nan 8.250 nan 0.000 0.505 228 L N 0.551 121.774 121.223 -0.000 0.000 2.354 228 L HA 0.411 4.754 4.340 0.005 0.000 0.269 228 L C -0.711 176.158 176.870 -0.002 0.000 1.005 228 L CA -0.901 53.938 54.840 -0.001 0.000 0.819 228 L CB 1.730 43.787 42.059 -0.003 0.000 1.311 228 L HN -0.098 nan 8.230 nan 0.000 0.423 229 D N -0.151 120.248 120.400 -0.002 0.000 2.677 229 D HA 0.831 5.475 4.640 0.005 0.000 0.298 229 D C -0.679 175.621 176.300 -0.001 0.000 1.250 229 D CA 0.282 54.282 54.000 -0.001 0.000 0.888 229 D CB 2.672 43.471 40.800 -0.002 0.000 1.397 229 D HN 0.725 nan 8.370 nan 0.000 0.461 230 G N -1.629 107.170 108.800 -0.000 0.000 2.345 230 G HA2 0.546 4.509 3.960 0.005 0.000 0.285 230 G HA3 0.546 4.509 3.960 0.005 0.000 0.285 230 G C -0.719 174.183 174.900 0.003 0.000 1.297 230 G CA 0.120 45.221 45.100 0.001 0.000 0.875 230 G HN 0.803 nan 8.290 nan 0.000 0.506 231 G N -1.541 107.263 108.800 0.006 0.000 2.947 231 G HA2 1.017 4.980 3.960 0.005 0.000 0.293 231 G HA3 1.017 4.980 3.960 0.005 0.000 0.293 231 G C -0.798 174.115 174.900 0.022 0.000 1.243 231 G CA 0.489 45.593 45.100 0.007 0.000 0.802 231 G HN 2.083 nan 8.290 nan 0.000 0.560 232 A N -0.932 121.898 122.820 0.016 0.000 2.515 232 A HA 0.792 5.116 4.320 0.005 0.000 0.296 232 A C -1.333 176.264 177.584 0.022 0.000 1.094 232 A CA -0.549 51.509 52.037 0.035 0.000 0.718 232 A CB 2.045 21.057 19.000 0.020 0.000 1.307 232 A HN 0.364 nan 8.150 nan 0.000 0.408 233 Q N 1.741 121.568 119.800 0.044 0.000 2.339 233 Q HA 0.355 4.698 4.340 0.005 0.000 0.268 233 Q C -0.958 175.083 176.000 0.069 0.000 1.027 233 Q CA -0.630 55.196 55.803 0.038 0.000 0.759 233 Q CB 1.931 30.688 28.738 0.032 0.000 1.244 233 Q HN 0.613 nan 8.270 nan 0.000 0.464 234 R N 1.441 121.973 120.500 0.053 0.000 2.265 234 R HA 0.470 4.813 4.340 0.005 0.000 0.314 234 R C 0.280 176.645 176.300 0.109 0.000 1.053 234 R CA -0.230 55.924 56.100 0.091 0.000 0.931 234 R CB 0.748 31.080 30.300 0.054 0.000 1.024 234 R HN 0.503 nan 8.270 nan 0.000 0.457 235 V N 0.505 120.511 119.914 0.153 0.000 3.141 235 V HA 0.624 4.747 4.120 0.005 0.000 0.312 235 V C -2.508 173.723 176.094 0.228 0.000 1.157 235 V CA -2.621 59.763 62.300 0.139 0.000 1.041 235 V CB 2.554 34.437 31.823 0.099 0.000 1.071 235 V HN 0.447 nan 8.190 nan 0.000 0.441 236 P HA 0.311 nan 4.420 nan 0.000 0.220 236 P C -0.384 177.085 177.300 0.281 0.000 1.806 236 P CA 0.076 63.342 63.100 0.276 0.000 0.976 236 P CB -0.021 31.742 31.700 0.106 0.000 1.952 237 V N -2.238 117.810 119.914 0.224 0.000 2.667 237 V HA 0.795 4.918 4.120 0.005 0.000 0.308 237 V C 1.101 177.082 176.094 -0.189 0.000 1.048 237 V CA -0.681 61.668 62.300 0.082 0.000 0.928 237 V CB 1.657 33.492 31.823 0.021 0.000 1.004 237 V HN 0.072 nan 8.190 nan 0.000 0.444 238 A N 2.406 125.071 122.820 -0.259 0.000 2.067 238 A HA 0.389 4.712 4.320 0.005 0.000 0.217 238 A C 1.184 178.530 177.584 -0.398 0.000 1.156 238 A CA 1.425 53.126 52.037 -0.560 0.000 0.683 238 A CB -0.200 18.667 19.000 -0.222 0.000 0.808 238 A HN 1.253 nan 8.150 nan 0.000 0.455 239 T N -2.450 111.966 114.554 -0.230 0.000 2.830 239 T HA 0.530 4.884 4.350 0.005 0.000 0.322 239 T C -0.844 173.768 174.700 -0.146 0.000 1.501 239 T CA 0.630 62.623 62.100 -0.178 0.000 1.036 239 T CB 1.207 70.001 68.868 -0.124 0.000 1.379 239 T HN 1.893 nan 8.240 nan 0.000 0.493 240 G N 1.952 110.643 108.800 -0.182 0.000 3.226 240 G HA2 0.346 4.310 3.960 0.005 0.000 0.685 240 G HA3 0.346 4.310 3.960 0.005 0.000 0.685 240 G C -0.782 173.992 174.900 -0.210 0.000 1.207 240 G CA -0.136 44.868 45.100 -0.159 0.000 0.877 240 G HN 0.935 nan 8.290 nan 0.000 0.585 241 S N -0.031 115.468 115.700 -0.335 0.000 2.651 241 S HA 0.872 5.346 4.470 0.005 0.000 0.279 241 S C -1.129 173.324 174.600 -0.245 0.000 1.148 241 S CA -0.800 57.100 58.200 -0.501 0.000 0.837 241 S CB 2.150 64.593 63.200 -1.261 0.000 1.138 241 S HN 1.665 nan 8.310 nan 0.000 0.478 242 L N 1.402 122.534 121.223 -0.152 0.000 2.464 242 L HA 0.675 5.018 4.340 0.005 0.000 0.266 242 L C -1.124 175.734 176.870 -0.020 0.000 0.965 242 L CA 0.202 54.917 54.840 -0.208 0.000 0.833 242 L CB 2.133 43.821 42.059 -0.617 0.000 1.296 242 L HN 0.684 nan 8.230 nan 0.000 0.405 243 T N 3.806 118.363 114.554 0.005 0.000 2.770 243 T HA 0.500 4.854 4.350 0.005 0.000 0.283 243 T C -0.834 173.814 174.700 -0.087 0.000 0.988 243 T CA -0.447 61.662 62.100 0.015 0.000 0.957 243 T CB 0.925 69.801 68.868 0.014 0.000 0.930 243 T HN 0.546 nan 8.240 nan 0.000 0.443 244 E N 2.297 122.453 120.200 -0.074 0.000 2.171 244 E HA 0.527 4.880 4.350 0.005 0.000 0.271 244 E C -1.168 175.407 176.600 -0.042 0.000 0.916 244 E CA -0.929 55.420 56.400 -0.085 0.000 0.774 244 E CB 2.145 31.791 29.700 -0.091 0.000 1.128 244 E HN 0.209 nan 8.360 nan 0.000 0.403 245 L N 2.201 123.406 121.223 -0.030 0.000 2.362 245 L HA 0.428 4.771 4.340 0.005 0.000 0.275 245 L C -1.040 175.824 176.870 -0.009 0.000 0.998 245 L CA -0.139 54.695 54.840 -0.009 0.000 0.820 245 L CB 2.176 44.242 42.059 0.012 0.000 1.270 245 L HN 0.397 nan 8.230 nan 0.000 0.415 246 T N 4.814 119.361 114.554 -0.010 0.000 2.812 246 T HA 0.732 5.085 4.350 0.005 0.000 0.282 246 T C -0.784 173.911 174.700 -0.009 0.000 0.990 246 T CA -0.438 61.654 62.100 -0.013 0.000 0.960 246 T CB 1.364 70.222 68.868 -0.016 0.000 0.948 246 T HN 0.589 nan 8.240 nan 0.000 0.438 247 V N 0.641 120.548 119.914 -0.012 0.000 3.078 247 V HA 0.905 5.028 4.120 0.005 0.000 0.311 247 V C -0.899 175.188 176.094 -0.012 0.000 1.138 247 V CA -0.981 61.315 62.300 -0.008 0.000 1.007 247 V CB 1.939 33.762 31.823 -0.001 0.000 1.045 247 V HN 0.568 nan 8.190 nan 0.000 0.432 248 V N 3.928 123.839 119.914 -0.004 0.000 2.435 248 V HA 0.594 4.717 4.120 0.005 0.000 0.290 248 V C -0.099 176.001 176.094 0.010 0.000 1.030 248 V CA -0.385 61.914 62.300 -0.002 0.000 0.881 248 V CB 1.295 33.119 31.823 0.002 0.000 0.983 248 V HN 0.811 nan 8.190 nan 0.000 0.445 249 L N 2.910 124.141 121.223 0.012 0.000 2.319 249 L HA 0.549 4.892 4.340 0.005 0.000 0.267 249 L C 1.053 177.954 176.870 0.052 0.000 1.011 249 L CA -0.544 54.323 54.840 0.044 0.000 0.818 249 L CB 2.228 44.315 42.059 0.047 0.000 1.316 249 L HN 0.557 nan 8.230 nan 0.000 0.432 250 E N 0.424 120.667 120.200 0.071 0.000 2.076 250 E HA -0.067 4.286 4.350 0.005 0.000 0.190 250 E C 0.369 177.010 176.600 0.067 0.000 0.979 250 E CA 0.723 57.157 56.400 0.057 0.000 0.807 250 E CB 0.352 30.079 29.700 0.046 0.000 0.761 250 E HN 0.332 nan 8.360 nan 0.000 0.454 251 K N 1.117 121.583 120.400 0.110 0.000 2.355 251 K HA -0.012 4.312 4.320 0.005 0.000 0.270 251 K C -0.222 176.436 176.600 0.096 0.000 1.003 251 K CA -0.095 56.264 56.287 0.119 0.000 0.957 251 K CB 0.596 33.218 32.500 0.204 0.000 0.939 251 K HN -0.155 nan 8.250 nan 0.000 0.482 252 Q N 1.629 121.473 119.800 0.072 0.000 2.204 252 Q HA 0.134 4.478 4.340 0.005 0.000 0.254 252 Q C -0.704 175.326 176.000 0.050 0.000 0.981 252 Q CA -0.181 55.651 55.803 0.047 0.000 0.897 252 Q CB 1.167 29.925 28.738 0.033 0.000 1.273 252 Q HN 0.811 nan 8.270 nan 0.000 0.464 253 D N -0.434 119.983 120.400 0.030 0.000 2.772 253 D HA -0.142 4.501 4.640 0.005 0.000 0.233 253 D C -0.499 175.821 176.300 0.033 0.000 1.143 253 D CA 0.407 54.423 54.000 0.026 0.000 0.700 253 D CB -1.507 39.310 40.800 0.029 0.000 1.076 253 D HN 0.158 nan 8.370 nan 0.000 0.430 254 V N 0.683 120.605 119.914 0.014 0.000 2.715 254 V HA 0.297 4.421 4.120 0.005 0.000 0.299 254 V C 1.371 177.446 176.094 -0.032 0.000 1.054 254 V CA 0.506 62.795 62.300 -0.018 0.000 1.077 254 V CB 1.582 33.312 31.823 -0.155 0.000 0.972 254 V HN 0.387 nan 8.190 nan 0.000 0.484 255 T N 0.788 115.333 114.554 -0.015 0.000 2.942 255 T HA 0.483 4.836 4.350 0.005 0.000 0.289 255 T C 0.963 175.654 174.700 -0.015 0.000 1.044 255 T CA -0.592 61.505 62.100 -0.005 0.000 1.023 255 T CB 1.645 70.529 68.868 0.025 0.000 1.123 255 T HN 0.124 nan 8.240 nan 0.000 0.512 256 V N 1.463 121.379 119.914 0.004 0.000 2.278 256 V HA -0.204 3.919 4.120 0.005 0.000 0.251 256 V C 2.687 178.819 176.094 0.064 0.000 1.062 256 V CA 2.373 64.691 62.300 0.030 0.000 1.038 256 V CB -1.057 30.787 31.823 0.035 0.000 0.646 256 V HN 0.925 nan 8.190 nan 0.000 0.447 257 E N -0.178 120.060 120.200 0.064 0.000 2.051 257 E HA -0.222 4.131 4.350 0.005 0.000 0.192 257 E C 2.284 178.940 176.600 0.093 0.000 0.991 257 E CA 1.305 57.754 56.400 0.081 0.000 0.799 257 E CB -0.352 29.386 29.700 0.063 0.000 0.748 257 E HN 0.679 nan 8.360 nan 0.000 0.449 258 Q N -0.007 119.853 119.800 0.100 0.000 2.084 258 Q HA -0.129 4.214 4.340 0.005 0.000 0.202 258 Q C 2.248 178.397 176.000 0.247 0.000 0.978 258 Q CA 1.435 57.343 55.803 0.176 0.000 0.844 258 Q CB -0.112 28.772 28.738 0.243 0.000 0.898 258 Q HN 0.157 nan 8.270 nan 0.000 0.426 259 V N 1.648 121.626 119.914 0.106 0.000 2.307 259 V HA -0.257 3.867 4.120 0.005 0.000 0.245 259 V C 1.769 177.919 176.094 0.094 0.000 1.045 259 V CA 1.815 64.149 62.300 0.058 0.000 1.024 259 V CB -0.574 31.211 31.823 -0.064 0.000 0.651 259 V HN 0.393 nan 8.190 nan 0.000 0.449 260 N N -0.151 118.641 118.700 0.152 0.000 2.120 260 N HA -0.153 4.590 4.740 0.005 0.000 0.188 260 N C 1.866 177.431 175.510 0.092 0.000 1.024 260 N CA 1.158 54.352 53.050 0.240 0.000 0.852 260 N CB -0.328 38.368 38.487 0.350 0.000 1.003 260 N HN 0.469 nan 8.380 nan 0.000 0.424 261 E N 1.003 121.231 120.200 0.046 0.000 2.058 261 E HA -0.095 4.258 4.350 0.005 0.000 0.194 261 E C 1.861 178.411 176.600 -0.084 0.000 0.997 261 E CA 1.020 57.394 56.400 -0.044 0.000 0.801 261 E CB -0.245 29.458 29.700 0.005 0.000 0.746 261 E HN 0.328 nan 8.360 nan 0.000 0.450 262 A N 1.049 123.869 122.820 -0.000 0.000 1.933 262 A HA -0.164 4.160 4.320 0.005 0.000 0.218 262 A C 2.171 179.718 177.584 -0.062 0.000 1.175 262 A CA 1.414 53.447 52.037 -0.007 0.000 0.628 262 A CB -0.336 18.729 19.000 0.108 0.000 0.814 262 A HN 0.145 nan 8.150 nan 0.000 0.444 263 M N -0.360 119.148 119.600 -0.153 0.000 2.132 263 M HA -0.109 4.374 4.480 0.005 0.000 0.263 263 M C 2.113 178.235 176.300 -0.297 0.000 1.065 263 M CA 1.906 57.046 55.300 -0.267 0.000 1.122 263 M CB -1.153 30.887 32.600 -0.933 0.000 1.365 263 M HN 0.555 nan 8.290 nan 0.000 0.411 264 K N 0.483 120.598 120.400 -0.475 0.000 2.057 264 K HA -0.163 4.160 4.320 0.005 0.000 0.207 264 K C 1.636 178.013 176.600 -0.372 0.000 1.049 264 K CA 1.329 57.155 56.287 -0.768 0.000 0.931 264 K CB 0.004 31.827 32.500 -1.129 0.000 0.714 264 K HN 0.220 nan 8.250 nan 0.000 0.440 265 N N 0.530 119.087 118.700 -0.238 0.000 2.272 265 N HA -0.133 4.610 4.740 0.005 0.000 0.185 265 N C 1.079 176.550 175.510 -0.066 0.000 1.014 265 N CA 1.236 54.207 53.050 -0.132 0.000 0.870 265 N CB -0.101 38.327 38.487 -0.098 0.000 0.975 265 N HN 0.289 nan 8.380 nan 0.000 0.433 266 A N 0.128 122.933 122.820 -0.024 0.000 2.345 266 A HA 0.145 4.469 4.320 0.005 0.000 0.225 266 A C 0.758 178.439 177.584 0.161 0.000 1.243 266 A CA -0.293 51.800 52.037 0.094 0.000 0.875 266 A CB -0.234 18.878 19.000 0.188 0.000 0.929 266 A HN 0.247 nan 8.150 nan 0.000 0.502 267 S N 1.171 116.870 115.700 -0.002 0.000 2.576 267 S HA 0.497 4.970 4.470 0.005 0.000 0.276 267 S C -0.092 174.554 174.600 0.076 0.000 1.339 267 S CA 0.079 58.264 58.200 -0.024 0.000 1.039 267 S CB 0.684 63.780 63.200 -0.174 0.000 0.902 267 S HN 0.713 nan 8.310 nan 0.000 0.516 268 N N -0.242 118.548 118.700 0.151 0.000 3.449 268 N HA 0.195 4.938 4.740 0.005 0.000 0.312 268 N C 0.379 176.059 175.510 0.283 0.000 1.582 268 N CA -0.388 52.772 53.050 0.184 0.000 0.850 268 N CB 0.005 38.598 38.487 0.177 0.000 1.822 268 N HN 0.562 nan 8.380 nan 0.000 0.577 269 E N -0.205 120.149 120.200 0.257 0.000 2.333 269 E HA -0.040 4.314 4.350 0.005 0.000 0.198 269 E C 0.243 177.056 176.600 0.355 0.000 1.007 269 E CA 1.466 58.025 56.400 0.265 0.000 0.845 269 E CB -0.324 29.455 29.700 0.132 0.000 0.766 269 E HN 0.460 nan 8.360 nan 0.000 0.507 270 S N -0.485 115.437 115.700 0.371 0.000 2.475 270 S HA 0.137 4.610 4.470 0.005 0.000 0.224 270 S C -0.076 174.814 174.600 0.482 0.000 1.042 270 S CA -0.277 58.150 58.200 0.378 0.000 0.935 270 S CB 0.089 63.476 63.200 0.312 0.000 0.801 270 S HN 0.292 nan 8.310 nan 0.000 0.509 271 F N 2.775 122.852 119.950 0.213 0.000 2.430 271 F HA 0.678 5.209 4.527 0.007 0.000 0.362 271 F C 0.317 176.083 175.800 -0.057 0.000 1.103 271 F CA -1.768 56.291 58.000 0.099 0.000 1.045 271 F CB 0.287 39.334 39.000 0.078 0.000 1.276 271 F HN 0.026 nan 8.300 nan 0.000 0.444 272 G N 3.950 112.444 108.800 -0.509 0.000 2.528 272 G HA2 0.336 4.299 3.960 0.005 0.000 0.289 272 G HA3 0.336 4.299 3.960 0.005 0.000 0.289 272 G C -2.235 172.314 174.900 -0.585 0.000 1.192 272 G CA -0.387 44.069 45.100 -1.074 0.000 0.921 272 G HN 0.615 nan 8.290 nan 0.000 0.512 273 Y N -0.445 119.555 120.300 -0.500 0.000 2.406 273 Y HA 0.615 5.169 4.550 0.006 0.000 0.340 273 Y C -0.231 175.599 175.900 -0.117 0.000 0.975 273 Y CA -0.685 57.263 58.100 -0.254 0.000 1.056 273 Y CB 2.544 40.868 38.460 -0.227 0.000 1.210 273 Y HN 0.725 nan 8.280 nan 0.000 0.448 274 T N 3.968 118.223 114.554 -0.499 0.000 2.903 274 T HA 0.355 4.708 4.350 0.005 0.000 0.299 274 T C -0.412 174.008 174.700 -0.466 0.000 1.093 274 T CA -0.446 61.456 62.100 -0.330 0.000 1.002 274 T CB 1.625 70.405 68.868 -0.146 0.000 1.127 274 T HN 0.871 nan 8.240 nan 0.000 0.488 275 E N 1.202 121.269 120.200 -0.222 0.000 2.583 275 E HA 0.174 4.527 4.350 0.005 0.000 0.213 275 E C -0.783 175.781 176.600 -0.061 0.000 0.989 275 E CA -0.307 56.015 56.400 -0.129 0.000 0.991 275 E CB 0.575 30.262 29.700 -0.022 0.000 1.040 275 E HN 0.516 nan 8.360 nan 0.000 0.481 276 D N 1.543 121.907 120.400 -0.060 0.000 2.264 276 D HA 0.064 4.707 4.640 0.005 0.000 0.249 276 D C -0.073 176.205 176.300 -0.037 0.000 1.070 276 D CA 0.006 53.981 54.000 -0.041 0.000 0.912 276 D CB 0.950 41.723 40.800 -0.045 0.000 1.193 276 D HN -0.037 nan 8.370 nan 0.000 0.427 277 E N 1.531 121.716 120.200 -0.025 0.000 2.148 277 E HA 0.139 4.492 4.350 0.005 0.000 0.308 277 E C 0.249 176.831 176.600 -0.029 0.000 1.278 277 E CA -0.160 56.237 56.400 -0.006 0.000 1.368 277 E CB -0.302 29.398 29.700 0.000 0.000 1.229 277 E HN 0.417 nan 8.360 nan 0.000 0.494 278 I N -1.520 119.009 120.570 -0.068 0.000 3.021 278 I HA 0.440 4.613 4.170 0.005 0.000 0.303 278 I C 0.329 176.290 176.117 -0.259 0.000 1.044 278 I CA -0.996 60.178 61.300 -0.210 0.000 1.266 278 I CB 0.854 38.633 38.000 -0.368 0.000 1.447 278 I HN -0.081 nan 8.210 nan 0.000 0.593 279 V N -0.112 119.555 119.914 -0.411 0.000 3.141 279 V HA 0.454 4.577 4.120 0.005 0.000 0.312 279 V C 1.073 176.773 176.094 -0.657 0.000 1.157 279 V CA 0.003 62.064 62.300 -0.399 0.000 1.041 279 V CB 1.026 32.773 31.823 -0.126 0.000 1.071 279 V HN 1.043 nan 8.190 nan 0.000 0.441 280 S N 1.111 116.552 115.700 -0.432 0.000 2.372 280 S HA -0.255 4.218 4.470 0.005 0.000 0.227 280 S C 1.975 176.419 174.600 -0.259 0.000 1.044 280 S CA 2.325 60.339 58.200 -0.310 0.000 1.050 280 S CB -1.373 61.862 63.200 0.058 0.000 0.901 280 S HN 2.026 nan 8.310 nan 0.000 0.447 281 S N 2.118 117.712 115.700 -0.176 0.000 2.440 281 S HA -0.177 4.296 4.470 0.005 0.000 0.240 281 S C 1.312 175.815 174.600 -0.163 0.000 1.014 281 S CA 1.302 59.421 58.200 -0.134 0.000 0.980 281 S CB -0.783 62.363 63.200 -0.090 0.000 0.775 281 S HN 0.555 nan 8.310 nan 0.000 0.499 282 D N 1.430 121.683 120.400 -0.245 0.000 2.310 282 D HA -0.017 4.626 4.640 0.005 0.000 0.212 282 D C 1.896 178.076 176.300 -0.200 0.000 0.965 282 D CA 1.306 55.170 54.000 -0.227 0.000 0.879 282 D CB 0.038 40.666 40.800 -0.285 0.000 0.921 282 D HN 0.640 nan 8.370 nan 0.000 0.510 283 V N -2.158 117.621 119.914 -0.224 0.000 3.578 283 V HA 0.159 4.282 4.120 0.005 0.000 0.290 283 V C 0.783 176.842 176.094 -0.058 0.000 1.376 283 V CA -0.351 61.877 62.300 -0.120 0.000 1.083 283 V CB -0.034 31.724 31.823 -0.108 0.000 0.911 283 V HN -0.240 nan 8.190 nan 0.000 0.433 284 V N 3.148 123.015 119.914 -0.078 0.000 2.557 284 V HA 0.451 4.574 4.120 0.005 0.000 0.301 284 V C 1.751 177.826 176.094 -0.032 0.000 1.026 284 V CA 1.548 63.817 62.300 -0.052 0.000 1.137 284 V CB -0.382 31.406 31.823 -0.057 0.000 0.917 284 V HN 1.016 nan 8.190 nan 0.000 0.484 285 G N 3.875 112.666 108.800 -0.014 0.000 2.159 285 G HA2 -0.271 3.692 3.960 0.005 0.000 0.256 285 G HA3 -0.271 3.692 3.960 0.005 0.000 0.256 285 G C 0.131 175.023 174.900 -0.014 0.000 0.977 285 G CA 0.319 45.413 45.100 -0.010 0.000 0.652 285 G HN 0.960 nan 8.290 nan 0.000 0.531 286 M N -0.125 119.475 119.600 0.001 0.000 2.228 286 M HA 0.668 5.151 4.480 0.005 0.000 0.326 286 M C 1.364 177.658 176.300 -0.010 0.000 1.122 286 M CA 0.729 56.025 55.300 -0.007 0.000 1.161 286 M CB 1.014 33.652 32.600 0.063 0.000 1.437 286 M HN 0.393 nan 8.290 nan 0.000 0.465 287 T N -2.406 112.080 114.554 -0.112 0.000 3.023 287 T HA 0.270 4.623 4.350 0.005 0.000 0.253 287 T C 0.112 174.770 174.700 -0.070 0.000 1.038 287 T CA -0.323 61.714 62.100 -0.105 0.000 0.962 287 T CB -0.521 68.254 68.868 -0.156 0.000 1.018 287 T HN 0.652 nan 8.240 nan 0.000 0.521 288 Y N 1.540 121.894 120.300 0.091 0.000 2.597 288 Y HA 0.388 4.942 4.550 0.006 0.000 0.336 288 Y C 2.016 178.015 175.900 0.164 0.000 1.216 288 Y CA -0.122 58.061 58.100 0.137 0.000 1.463 288 Y CB 0.535 39.094 38.460 0.165 0.000 1.303 288 Y HN 0.176 nan 8.280 nan 0.000 0.576 289 G N 0.785 109.798 108.800 0.355 0.000 2.448 289 G HA2 -0.038 3.926 3.960 0.005 0.000 0.218 289 G HA3 -0.038 3.926 3.960 0.005 0.000 0.218 289 G C 0.143 175.231 174.900 0.313 0.000 1.135 289 G CA 0.786 46.051 45.100 0.277 0.000 0.784 289 G HN 0.461 nan 8.290 nan 0.000 0.543 290 S N -1.218 114.720 115.700 0.397 0.000 2.562 290 S HA 0.488 4.961 4.470 0.005 0.000 0.274 290 S C -2.024 172.833 174.600 0.429 0.000 1.160 290 S CA -0.688 57.758 58.200 0.409 0.000 0.933 290 S CB 1.458 64.878 63.200 0.366 0.000 1.100 290 S HN 0.237 nan 8.310 nan 0.000 0.468 291 L N 5.633 127.071 121.223 0.358 0.000 2.324 291 L HA 0.630 4.973 4.340 0.005 0.000 0.274 291 L C -0.960 176.036 176.870 0.211 0.000 1.012 291 L CA -0.476 54.470 54.840 0.177 0.000 0.859 291 L CB 0.542 42.722 42.059 0.202 0.000 1.224 291 L HN 0.712 nan 8.230 nan 0.000 0.429 292 F N 4.270 124.189 119.950 -0.051 0.000 2.504 292 F HA 0.247 4.778 4.527 0.006 0.000 0.369 292 F C 0.392 176.114 175.800 -0.130 0.000 1.082 292 F CA 0.109 58.096 58.000 -0.022 0.000 1.216 292 F CB 0.471 39.422 39.000 -0.081 0.000 1.108 292 F HN 0.543 nan 8.300 nan 0.000 0.554 293 D N 5.484 125.481 120.400 -0.671 0.000 2.443 293 D HA 0.297 4.940 4.640 0.005 0.000 0.221 293 D C 0.668 176.578 176.300 -0.650 0.000 1.097 293 D CA -0.018 53.712 54.000 -0.450 0.000 0.865 293 D CB 1.472 42.172 40.800 -0.166 0.000 1.034 293 D HN 0.689 nan 8.370 nan 0.000 0.511 294 A N 2.751 125.325 122.820 -0.409 0.000 2.070 294 A HA -0.135 4.188 4.320 0.005 0.000 0.220 294 A C 1.950 179.483 177.584 -0.086 0.000 1.159 294 A CA 1.801 53.772 52.037 -0.110 0.000 0.656 294 A CB -0.614 18.366 19.000 -0.033 0.000 0.800 294 A HN 0.620 nan 8.150 nan 0.000 0.453 295 T N -2.988 111.498 114.554 -0.113 0.000 3.113 295 T HA -0.036 4.318 4.350 0.005 0.000 0.263 295 T C 1.333 175.991 174.700 -0.069 0.000 1.143 295 T CA 1.287 63.353 62.100 -0.056 0.000 1.090 295 T CB -0.197 68.653 68.868 -0.031 0.000 0.922 295 T HN 0.604 nan 8.240 nan 0.000 0.521 296 Q N 0.730 120.448 119.800 -0.136 0.000 2.247 296 Q HA 0.163 4.506 4.340 0.005 0.000 0.211 296 Q C -0.181 175.746 176.000 -0.122 0.000 0.861 296 Q CA -0.135 55.583 55.803 -0.141 0.000 0.949 296 Q CB 0.702 29.312 28.738 -0.213 0.000 1.115 296 Q HN 0.426 nan 8.270 nan 0.000 0.507 297 T N 1.771 116.277 114.554 -0.080 0.000 2.870 297 T HA 0.242 4.595 4.350 0.005 0.000 0.300 297 T C -0.163 174.533 174.700 -0.007 0.000 0.989 297 T CA 0.221 62.318 62.100 -0.005 0.000 1.139 297 T CB 0.811 69.738 68.868 0.098 0.000 0.920 297 T HN 0.143 nan 8.240 nan 0.000 0.537 298 R N 1.793 122.286 120.500 -0.012 0.000 2.651 298 R HA 0.624 4.967 4.340 0.005 0.000 0.278 298 R C -2.087 174.200 176.300 -0.021 0.000 1.010 298 R CA -0.614 55.475 56.100 -0.017 0.000 0.896 298 R CB 1.569 31.854 30.300 -0.025 0.000 1.211 298 R HN 0.469 nan 8.270 nan 0.000 0.456 299 V N 4.892 124.793 119.914 -0.021 0.000 2.443 299 V HA 0.382 4.506 4.120 0.005 0.000 0.293 299 V C -0.660 175.422 176.094 -0.021 0.000 1.021 299 V CA -0.756 61.526 62.300 -0.030 0.000 0.848 299 V CB 1.601 33.402 31.823 -0.036 0.000 0.998 299 V HN 0.767 nan 8.190 nan 0.000 0.424 300 M N 5.282 124.868 119.600 -0.022 0.000 2.088 300 M HA 0.584 5.067 4.480 0.005 0.000 0.346 300 M C -0.421 175.870 176.300 -0.015 0.000 1.111 300 M CA 0.070 55.361 55.300 -0.016 0.000 1.017 300 M CB 1.144 33.735 32.600 -0.015 0.000 1.568 300 M HN 0.486 nan 8.290 nan 0.000 0.445 301 S N 4.393 120.087 115.700 -0.010 0.000 2.530 301 S HA 0.738 5.212 4.470 0.005 0.000 0.322 301 S C -1.005 173.592 174.600 -0.005 0.000 1.085 301 S CA -0.799 57.397 58.200 -0.007 0.000 1.096 301 S CB 1.187 64.384 63.200 -0.005 0.000 0.988 301 S HN 0.573 nan 8.310 nan 0.000 0.466 302 V N 3.449 123.361 119.914 -0.004 0.000 2.350 302 V HA 0.713 4.836 4.120 0.005 0.000 0.285 302 V C 1.032 177.126 176.094 -0.001 0.000 1.014 302 V CA 0.195 62.493 62.300 -0.002 0.000 0.831 302 V CB 0.330 32.151 31.823 -0.003 0.000 1.000 302 V HN 1.189 nan 8.190 nan 0.000 0.433 303 G N 5.201 114.001 108.800 0.000 0.000 2.611 303 G HA2 -0.325 3.638 3.960 0.005 0.000 0.301 303 G HA3 -0.325 3.638 3.960 0.005 0.000 0.301 303 G C 0.587 175.488 174.900 0.003 0.000 1.233 303 G CA 0.616 45.717 45.100 0.002 0.000 0.993 303 G HN 0.954 nan 8.290 nan 0.000 0.553 304 D N 1.417 121.819 120.400 0.003 0.000 2.319 304 D HA 0.098 4.741 4.640 0.005 0.000 0.230 304 D C 0.930 177.233 176.300 0.004 0.000 1.094 304 D CA 0.277 54.281 54.000 0.005 0.000 0.856 304 D CB -0.095 40.709 40.800 0.006 0.000 0.915 304 D HN 0.629 nan 8.370 nan 0.000 0.517 305 R N 0.510 121.011 120.500 0.001 0.000 2.393 305 R HA 0.455 4.798 4.340 0.005 0.000 0.315 305 R C -0.343 175.954 176.300 -0.004 0.000 0.952 305 R CA -0.538 55.562 56.100 -0.000 0.000 0.842 305 R CB 1.805 32.105 30.300 -0.000 0.000 1.163 305 R HN 0.071 nan 8.270 nan 0.000 0.450 306 Q N 2.878 122.674 119.800 -0.007 0.000 2.365 306 Q HA 0.490 4.833 4.340 0.005 0.000 0.269 306 Q C -0.906 175.083 176.000 -0.019 0.000 1.061 306 Q CA -0.841 54.953 55.803 -0.015 0.000 0.816 306 Q CB 2.883 31.609 28.738 -0.021 0.000 1.325 306 Q HN 0.355 nan 8.270 nan 0.000 0.446 307 L N 1.872 123.082 121.223 -0.022 0.000 2.322 307 L HA 0.613 4.956 4.340 0.005 0.000 0.281 307 L C -0.790 176.058 176.870 -0.037 0.000 1.014 307 L CA -1.048 53.776 54.840 -0.025 0.000 0.815 307 L CB 1.864 43.912 42.059 -0.019 0.000 1.247 307 L HN 0.305 nan 8.230 nan 0.000 0.421 308 V N 3.328 123.215 119.914 -0.045 0.000 2.417 308 V HA 0.420 4.544 4.120 0.005 0.000 0.291 308 V C -0.190 175.883 176.094 -0.035 0.000 1.024 308 V CA -0.724 61.541 62.300 -0.058 0.000 0.861 308 V CB 1.835 33.590 31.823 -0.112 0.000 0.985 308 V HN 0.618 nan 8.190 nan 0.000 0.436 309 K N 3.971 124.356 120.400 -0.026 0.000 2.345 309 K HA 0.823 5.147 4.320 0.005 0.000 0.255 309 K C -1.125 175.470 176.600 -0.008 0.000 0.934 309 K CA -0.469 55.805 56.287 -0.020 0.000 0.801 309 K CB 2.156 34.636 32.500 -0.033 0.000 1.137 309 K HN 0.630 nan 8.250 nan 0.000 0.424 310 V N -0.747 119.169 119.914 0.002 0.000 3.141 310 V HA 0.982 5.105 4.120 0.005 0.000 0.312 310 V C -1.262 174.762 176.094 -0.118 0.000 1.157 310 V CA -1.017 61.279 62.300 -0.007 0.000 1.041 310 V CB 1.618 33.589 31.823 0.248 0.000 1.071 310 V HN 0.862 nan 8.190 nan 0.000 0.441 311 A N 0.866 123.504 122.820 -0.304 0.000 2.488 311 A HA 1.021 5.344 4.320 0.005 0.000 0.298 311 A C -0.464 176.859 177.584 -0.435 0.000 1.044 311 A CA -0.186 51.649 52.037 -0.338 0.000 0.693 311 A CB 1.627 20.385 19.000 -0.404 0.000 1.272 311 A HN 2.477 nan 8.150 nan 0.000 0.402 312 A N 1.190 123.863 122.820 -0.244 0.000 2.343 312 A HA 0.700 5.023 4.320 0.005 0.000 0.308 312 A C -1.066 176.501 177.584 -0.029 0.000 1.092 312 A CA -0.493 51.501 52.037 -0.072 0.000 0.751 312 A CB 0.411 19.528 19.000 0.195 0.000 1.203 312 A HN 0.848 nan 8.150 nan 0.000 0.452 313 W N 1.094 122.458 121.300 0.108 0.000 2.161 313 W HA 0.527 5.185 4.660 -0.003 0.000 0.344 313 W C -0.099 176.618 176.519 0.329 0.000 1.262 313 W CA 0.738 58.176 57.345 0.155 0.000 1.270 313 W CB 0.499 29.987 29.460 0.046 0.000 1.126 313 W HN 0.681 nan 8.180 nan 0.000 0.598 314 Y N -0.968 119.509 120.300 0.296 0.000 2.480 314 Y HA 0.274 4.826 4.550 0.004 0.000 0.329 314 Y C -1.132 174.850 175.900 0.137 0.000 1.127 314 Y CA -2.574 55.647 58.100 0.202 0.000 1.037 314 Y CB 0.419 38.970 38.460 0.152 0.000 1.320 314 Y HN 0.324 nan 8.280 nan 0.000 0.446 315 D N 2.734 123.208 120.400 0.124 0.000 2.359 315 D HA 0.070 4.713 4.640 0.005 0.000 0.250 315 D C 0.708 177.036 176.300 0.048 0.000 1.264 315 D CA 0.290 54.290 54.000 0.001 0.000 0.911 315 D CB 0.207 41.030 40.800 0.038 0.000 1.056 315 D HN 0.830 nan 8.370 nan 0.000 0.499 316 N N 2.764 121.381 118.700 -0.138 0.000 2.334 316 N HA -0.236 4.508 4.740 0.005 0.000 0.187 316 N C 0.949 176.539 175.510 0.133 0.000 1.016 316 N CA 1.176 54.242 53.050 0.027 0.000 0.879 316 N CB 0.097 38.466 38.487 -0.198 0.000 0.965 316 N HN 0.501 nan 8.380 nan 0.000 0.438 317 E N -0.095 120.149 120.200 0.074 0.000 2.022 317 E HA -0.040 4.314 4.350 0.005 0.000 0.193 317 E C 1.754 178.442 176.600 0.147 0.000 0.969 317 E CA 0.886 57.351 56.400 0.108 0.000 0.834 317 E CB -0.165 29.562 29.700 0.045 0.000 0.798 317 E HN 0.203 nan 8.360 nan 0.000 0.467 318 M N 1.063 120.720 119.600 0.094 0.000 2.229 318 M HA -0.061 4.422 4.480 0.005 0.000 0.264 318 M C 2.075 178.437 176.300 0.102 0.000 1.063 318 M CA 1.421 56.769 55.300 0.080 0.000 1.114 318 M CB -0.031 32.593 32.600 0.041 0.000 1.387 318 M HN -0.079 nan 8.290 nan 0.000 0.420 319 S N -0.803 114.991 115.700 0.157 0.000 2.356 319 S HA -0.171 4.303 4.470 0.005 0.000 0.223 319 S C 1.782 176.498 174.600 0.194 0.000 1.032 319 S CA 1.461 59.779 58.200 0.197 0.000 1.005 319 S CB -0.699 62.681 63.200 0.301 0.000 0.867 319 S HN 0.674 nan 8.310 nan 0.000 0.449 320 Y N 2.590 122.975 120.300 0.141 0.000 2.163 320 Y HA -0.163 4.390 4.550 0.005 0.000 0.288 320 Y C 2.540 178.487 175.900 0.078 0.000 1.136 320 Y CA 1.782 59.955 58.100 0.121 0.000 1.147 320 Y CB -0.993 37.551 38.460 0.140 0.000 0.987 320 Y HN 0.163 nan 8.280 nan 0.000 0.509 321 T N 0.874 115.471 114.554 0.072 0.000 2.652 321 T HA -0.266 4.088 4.350 0.005 0.000 0.267 321 T C 2.134 176.767 174.700 -0.112 0.000 1.039 321 T CA 1.782 63.867 62.100 -0.026 0.000 1.153 321 T CB -0.939 67.966 68.868 0.063 0.000 0.863 321 T HN 0.499 nan 8.240 nan 0.000 0.428 322 A N 1.504 124.282 122.820 -0.070 0.000 1.908 322 A HA -0.191 4.132 4.320 0.005 0.000 0.218 322 A C 2.399 179.881 177.584 -0.170 0.000 1.181 322 A CA 1.394 53.369 52.037 -0.104 0.000 0.627 322 A CB -0.577 18.385 19.000 -0.064 0.000 0.818 322 A HN 0.388 nan 8.150 nan 0.000 0.445 323 Q N -1.051 118.651 119.800 -0.163 0.000 2.050 323 Q HA -0.156 4.187 4.340 0.005 0.000 0.202 323 Q C 2.140 177.977 176.000 -0.272 0.000 0.980 323 Q CA 1.357 57.050 55.803 -0.183 0.000 0.840 323 Q CB -0.634 28.038 28.738 -0.109 0.000 0.898 323 Q HN 0.573 nan 8.270 nan 0.000 0.424 324 L N 0.277 121.264 121.223 -0.393 0.000 2.043 324 L HA -0.169 4.174 4.340 0.005 0.000 0.212 324 L C 2.235 178.984 176.870 -0.202 0.000 1.075 324 L CA 1.422 56.065 54.840 -0.329 0.000 0.752 324 L CB -0.489 41.352 42.059 -0.363 0.000 0.891 324 L HN -0.026 nan 8.230 nan 0.000 0.432 325 V N -0.972 118.818 119.914 -0.206 0.000 2.719 325 V HA -0.161 3.962 4.120 0.005 0.000 0.252 325 V C 2.562 178.496 176.094 -0.266 0.000 1.065 325 V CA 1.347 63.538 62.300 -0.181 0.000 1.086 325 V CB -0.575 31.161 31.823 -0.145 0.000 0.700 325 V HN 0.410 nan 8.190 nan 0.000 0.467 326 R N 0.058 120.301 120.500 -0.429 0.000 2.062 326 R HA -0.125 4.219 4.340 0.005 0.000 0.231 326 R C 2.466 178.368 176.300 -0.663 0.000 1.136 326 R CA 1.993 57.606 56.100 -0.811 0.000 0.948 326 R CB -0.917 28.483 30.300 -1.500 0.000 0.845 326 R HN 0.448 nan 8.270 nan 0.000 0.430 327 T N 2.158 116.503 114.554 -0.349 0.000 2.665 327 T HA -0.192 4.161 4.350 0.005 0.000 0.268 327 T C 1.734 176.476 174.700 0.069 0.000 1.035 327 T CA 1.533 63.680 62.100 0.078 0.000 1.151 327 T CB -0.357 68.581 68.868 0.117 0.000 0.862 327 T HN 0.097 nan 8.240 nan 0.000 0.438 328 L N 1.630 122.835 121.223 -0.030 0.000 1.990 328 L HA -0.096 4.247 4.340 0.005 0.000 0.213 328 L C 2.630 179.496 176.870 -0.007 0.000 1.072 328 L CA 2.280 57.107 54.840 -0.021 0.000 0.755 328 L CB -1.262 40.762 42.059 -0.058 0.000 0.889 328 L HN 0.244 nan 8.230 nan 0.000 0.432 329 A N -1.531 121.264 122.820 -0.042 0.000 1.883 329 A HA -0.310 4.014 4.320 0.005 0.000 0.217 329 A C 2.348 179.966 177.584 0.056 0.000 1.186 329 A CA 2.000 54.022 52.037 -0.026 0.000 0.624 329 A CB -1.378 17.577 19.000 -0.074 0.000 0.822 329 A HN 0.671 nan 8.150 nan 0.000 0.444 330 Y N -0.274 120.030 120.300 0.007 0.000 2.181 330 Y HA -0.164 4.390 4.550 0.006 0.000 0.288 330 Y C 2.081 178.034 175.900 0.088 0.000 1.146 330 Y CA 1.812 59.980 58.100 0.113 0.000 1.164 330 Y CB -0.257 38.381 38.460 0.297 0.000 0.982 330 Y HN 0.266 nan 8.280 nan 0.000 0.515 331 L N 0.486 121.821 121.223 0.185 0.000 2.017 331 L HA -0.122 4.221 4.340 0.005 0.000 0.208 331 L C 2.418 179.280 176.870 -0.013 0.000 1.073 331 L CA 2.264 57.157 54.840 0.088 0.000 0.745 331 L CB -1.352 40.768 42.059 0.101 0.000 0.894 331 L HN 0.243 nan 8.230 nan 0.000 0.432 332 A N -1.269 121.540 122.820 -0.019 0.000 1.969 332 A HA -0.218 4.105 4.320 0.005 0.000 0.218 332 A C 2.288 179.833 177.584 -0.065 0.000 1.169 332 A CA 1.531 53.542 52.037 -0.043 0.000 0.635 332 A CB -0.639 18.335 19.000 -0.045 0.000 0.810 332 A HN 0.594 nan 8.150 nan 0.000 0.445 333 E N -0.453 119.693 120.200 -0.089 0.000 2.418 333 E HA -0.016 4.337 4.350 0.005 0.000 0.197 333 E C 1.641 178.155 176.600 -0.144 0.000 1.026 333 E CA 0.230 56.564 56.400 -0.109 0.000 0.862 333 E CB -0.113 29.518 29.700 -0.116 0.000 0.799 333 E HN 0.661 nan 8.360 nan 0.000 0.518 334 L N 0.337 121.456 121.223 -0.173 0.000 2.179 334 L HA -0.010 4.333 4.340 0.005 0.000 0.208 334 L C 1.298 178.115 176.870 -0.089 0.000 1.096 334 L CA -0.023 54.718 54.840 -0.165 0.000 0.779 334 L CB -0.098 41.857 42.059 -0.173 0.000 0.922 334 L HN 0.006 nan 8.230 nan 0.000 0.443 335 S N 0.000 115.660 115.700 -0.066 0.000 2.498 335 S HA 0.000 4.473 4.470 0.005 0.000 0.327 335 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 335 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517