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 3l6o_1_Q 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 CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 A N 2.765 125.562 122.820 -0.039 0.000 2.309 2 A HA 0.677 5.003 4.320 0.010 0.000 0.290 2 A C 0.292 177.842 177.584 -0.057 0.000 1.206 2 A CA -0.556 51.452 52.037 -0.049 0.000 0.850 2 A CB 0.587 19.556 19.000 -0.050 0.000 1.118 2 A HN 0.704 nan 8.150 nan 0.000 0.523 3 V N 3.544 123.419 119.914 -0.065 0.000 2.599 3 V HA 0.011 4.137 4.120 0.010 0.000 0.300 3 V C 0.581 176.621 176.094 -0.091 0.000 1.034 3 V CA 0.557 62.811 62.300 -0.075 0.000 1.115 3 V CB 0.329 32.105 31.823 -0.079 0.000 0.934 3 V HN 0.817 nan 8.190 nan 0.000 0.485 4 K N 4.032 124.374 120.400 -0.096 0.000 2.263 4 K HA 0.580 4.907 4.320 0.010 0.000 0.272 4 K C -1.010 175.497 176.600 -0.155 0.000 1.033 4 K CA -0.446 55.774 56.287 -0.111 0.000 0.884 4 K CB 1.727 34.173 32.500 -0.089 0.000 1.107 4 K HN 0.482 nan 8.250 nan 0.000 0.460 5 V N 2.323 122.135 119.914 -0.169 0.000 2.435 5 V HA 0.555 4.681 4.120 0.010 0.000 0.290 5 V C -0.247 175.696 176.094 -0.251 0.000 1.030 5 V CA -0.914 61.262 62.300 -0.207 0.000 0.881 5 V CB 1.540 33.262 31.823 -0.168 0.000 0.983 5 V HN 0.859 nan 8.190 nan 0.000 0.445 6 A N 5.814 128.397 122.820 -0.395 0.000 2.330 6 A HA 0.854 5.180 4.320 0.010 0.000 0.327 6 A C -0.665 176.734 177.584 -0.308 0.000 1.155 6 A CA -0.562 51.187 52.037 -0.480 0.000 0.803 6 A CB 0.700 18.984 19.000 -1.193 0.000 1.208 6 A HN 0.772 nan 8.150 nan 0.000 0.477 7 I N 2.472 122.993 120.570 -0.082 0.000 2.330 7 I HA 0.188 4.365 4.170 0.010 0.000 0.289 7 I C -0.315 175.886 176.117 0.139 0.000 1.001 7 I CA -0.598 60.737 61.300 0.059 0.000 1.193 7 I CB 1.530 39.676 38.000 0.244 0.000 1.345 7 I HN 0.647 nan 8.210 nan 0.000 0.461 8 N N 4.982 123.750 118.700 0.114 0.000 2.426 8 N HA 0.518 5.264 4.740 0.010 0.000 0.257 8 N C -0.177 175.482 175.510 0.248 0.000 1.002 8 N CA 0.322 53.504 53.050 0.220 0.000 0.942 8 N CB 1.148 39.756 38.487 0.202 0.000 1.112 8 N HN 0.841 nan 8.380 nan 0.000 0.499 9 G N 2.940 111.918 108.800 0.296 0.000 3.391 9 G HA2 -0.205 3.761 3.960 0.010 0.000 0.683 9 G HA3 -0.205 3.761 3.960 0.010 0.000 0.683 9 G C -0.717 174.393 174.900 0.350 0.000 1.071 9 G CA -0.751 44.530 45.100 0.301 0.000 0.904 9 G HN 0.492 nan 8.290 nan 0.000 0.452 10 F N 3.903 123.934 119.950 0.135 0.000 2.899 10 F HA 0.528 5.061 4.527 0.010 0.000 0.308 10 F C 1.240 177.087 175.800 0.078 0.000 1.221 10 F CA -0.207 57.855 58.000 0.103 0.000 1.265 10 F CB 0.040 39.097 39.000 0.097 0.000 1.253 10 F HN 0.663 nan 8.300 nan 0.000 0.534 11 G N 0.778 109.618 108.800 0.066 0.000 2.531 11 G HA2 0.135 4.101 3.960 0.010 0.000 0.253 11 G HA3 0.135 4.101 3.960 0.010 0.000 0.253 11 G C 1.128 175.982 174.900 -0.077 0.000 1.439 11 G CA -0.348 44.759 45.100 0.011 0.000 1.056 11 G HN 0.114 nan 8.290 nan 0.000 0.555 12 R N -0.781 119.703 120.500 -0.027 0.000 2.080 12 R HA -0.079 4.267 4.340 0.010 0.000 0.236 12 R C 2.449 178.732 176.300 -0.030 0.000 1.137 12 R CA 0.943 57.022 56.100 -0.035 0.000 0.943 12 R CB -0.926 29.378 30.300 0.006 0.000 0.846 12 R HN 0.422 nan 8.270 nan 0.000 0.431 13 I N -0.196 120.391 120.570 0.030 0.000 2.286 13 I HA -0.084 4.092 4.170 0.010 0.000 0.245 13 I C 2.432 178.562 176.117 0.021 0.000 1.104 13 I CA 1.391 62.731 61.300 0.067 0.000 1.397 13 I CB -1.885 36.215 38.000 0.167 0.000 1.072 13 I HN 0.197 nan 8.210 nan 0.000 0.417 14 G N 1.208 110.017 108.800 0.014 0.000 2.459 14 G HA2 -0.254 3.712 3.960 0.010 0.000 0.217 14 G HA3 -0.254 3.712 3.960 0.010 0.000 0.217 14 G C 1.901 176.719 174.900 -0.136 0.000 1.183 14 G CA 0.483 45.607 45.100 0.039 0.000 0.776 14 G HN 0.312 nan 8.290 nan 0.000 0.552 15 R N -0.276 119.932 120.500 -0.486 0.000 2.092 15 R HA 0.138 4.485 4.340 0.010 0.000 0.231 15 R C 2.673 178.829 176.300 -0.240 0.000 1.119 15 R CA 0.668 56.335 56.100 -0.723 0.000 0.970 15 R CB -0.456 29.367 30.300 -0.795 0.000 0.864 15 R HN 0.332 nan 8.270 nan 0.000 0.440 16 L N 0.164 121.308 121.223 -0.131 0.000 2.093 16 L HA -0.120 4.227 4.340 0.010 0.000 0.208 16 L C 2.635 179.509 176.870 0.006 0.000 1.085 16 L CA 1.078 55.895 54.840 -0.039 0.000 0.755 16 L CB -0.550 41.500 42.059 -0.016 0.000 0.904 16 L HN 0.233 nan 8.230 nan 0.000 0.435 17 A N -0.203 122.626 122.820 0.015 0.000 1.898 17 A HA -0.248 4.079 4.320 0.010 0.000 0.216 17 A C 2.163 179.781 177.584 0.057 0.000 1.181 17 A CA 1.125 53.173 52.037 0.017 0.000 0.620 17 A CB -0.808 18.198 19.000 0.010 0.000 0.819 17 A HN 0.363 nan 8.150 nan 0.000 0.442 18 F N 0.614 120.561 119.950 -0.004 0.000 2.120 18 F HA -0.263 4.270 4.527 0.010 0.000 0.300 18 F C 2.525 178.305 175.800 -0.032 0.000 1.095 18 F CA 2.159 60.174 58.000 0.026 0.000 1.249 18 F CB -0.066 39.018 39.000 0.141 0.000 0.995 18 F HN 0.129 nan 8.300 nan 0.000 0.480 19 R N -0.464 120.154 120.500 0.196 0.000 2.061 19 R HA -0.129 4.217 4.340 0.010 0.000 0.230 19 R C 2.348 178.715 176.300 0.112 0.000 1.140 19 R CA 1.038 57.235 56.100 0.162 0.000 0.940 19 R CB -0.477 29.898 30.300 0.125 0.000 0.839 19 R HN 0.073 nan 8.270 nan 0.000 0.429 20 R N 1.181 121.706 120.500 0.043 0.000 2.133 20 R HA -0.182 4.164 4.340 0.010 0.000 0.245 20 R C 2.200 178.477 176.300 -0.040 0.000 1.137 20 R CA 1.660 57.755 56.100 -0.007 0.000 0.947 20 R CB -1.052 29.223 30.300 -0.042 0.000 0.865 20 R HN 0.291 nan 8.270 nan 0.000 0.437 21 I N 1.308 121.829 120.570 -0.081 0.000 2.118 21 I HA -0.350 3.826 4.170 0.010 0.000 0.241 21 I C 2.259 178.301 176.117 -0.124 0.000 1.070 21 I CA 1.483 62.701 61.300 -0.136 0.000 1.327 21 I CB -0.378 37.497 38.000 -0.208 0.000 1.034 21 I HN 0.182 nan 8.210 nan 0.000 0.405 22 Q N 0.520 120.253 119.800 -0.111 0.000 2.308 22 Q HA -0.238 4.108 4.340 0.010 0.000 0.209 22 Q C 1.574 177.580 176.000 0.011 0.000 0.985 22 Q CA 1.405 57.198 55.803 -0.017 0.000 0.881 22 Q CB -0.493 28.345 28.738 0.167 0.000 0.917 22 Q HN 0.647 nan 8.270 nan 0.000 0.443 23 E N -0.240 119.961 120.200 0.001 0.000 2.474 23 E HA 0.114 4.470 4.350 0.010 0.000 0.195 23 E C -0.430 176.148 176.600 -0.038 0.000 1.039 23 E CA -0.103 56.290 56.400 -0.012 0.000 0.881 23 E CB 0.908 30.603 29.700 -0.008 0.000 0.970 23 E HN -0.051 nan 8.360 nan 0.000 0.486 24 V N 1.616 121.497 119.914 -0.054 0.000 2.487 24 V HA 0.133 4.260 4.120 0.010 0.000 0.298 24 V C -0.092 175.964 176.094 -0.064 0.000 1.028 24 V CA -0.868 61.393 62.300 -0.065 0.000 0.860 24 V CB 1.932 33.704 31.823 -0.086 0.000 0.991 24 V HN 0.068 nan 8.190 nan 0.000 0.427 25 E N 2.508 122.676 120.200 -0.053 0.000 2.373 25 E HA 0.422 4.778 4.350 0.010 0.000 0.267 25 E C 1.172 177.740 176.600 -0.053 0.000 1.032 25 E CA 1.040 57.412 56.400 -0.048 0.000 0.889 25 E CB 0.940 30.619 29.700 -0.036 0.000 0.984 25 E HN 1.038 nan 8.360 nan 0.000 0.425 26 G N 3.410 112.178 108.800 -0.053 0.000 2.213 26 G HA2 -0.224 3.742 3.960 0.010 0.000 0.226 26 G HA3 -0.224 3.742 3.960 0.010 0.000 0.226 26 G C -0.104 174.755 174.900 -0.068 0.000 0.992 26 G CA 0.135 45.203 45.100 -0.054 0.000 0.632 26 G HN 0.432 nan 8.290 nan 0.000 0.511 27 L N 0.349 121.523 121.223 -0.083 0.000 2.381 27 L HA 0.839 5.185 4.340 0.010 0.000 0.268 27 L C -0.739 176.056 176.870 -0.124 0.000 0.997 27 L CA -0.951 53.827 54.840 -0.103 0.000 0.818 27 L CB 2.149 44.141 42.059 -0.112 0.000 1.310 27 L HN -0.019 nan 8.230 nan 0.000 0.416 28 E N 2.103 122.220 120.200 -0.137 0.000 2.304 28 E HA 0.299 4.656 4.350 0.010 0.000 0.277 28 E C -1.394 175.096 176.600 -0.182 0.000 0.898 28 E CA -0.567 55.734 56.400 -0.165 0.000 0.764 28 E CB 3.358 32.987 29.700 -0.118 0.000 1.216 28 E HN 0.192 nan 8.360 nan 0.000 0.419 29 V N 3.203 122.960 119.914 -0.260 0.000 2.455 29 V HA 0.042 4.168 4.120 0.010 0.000 0.273 29 V C 1.290 177.316 176.094 -0.113 0.000 1.045 29 V CA 0.051 62.231 62.300 -0.200 0.000 0.976 29 V CB 0.966 32.629 31.823 -0.267 0.000 0.993 29 V HN 0.631 nan 8.190 nan 0.000 0.475 30 V N 2.018 121.887 119.914 -0.076 0.000 3.645 30 V HA 0.753 4.879 4.120 0.010 0.000 0.275 30 V C 0.548 176.654 176.094 0.020 0.000 1.356 30 V CA 0.639 62.920 62.300 -0.033 0.000 1.051 30 V CB 0.236 32.043 31.823 -0.026 0.000 0.828 30 V HN 0.853 nan 8.190 nan 0.000 0.441 31 A N -0.348 122.489 122.820 0.027 0.000 2.549 31 A HA 0.836 5.163 4.320 0.010 0.000 0.297 31 A C -1.284 176.369 177.584 0.115 0.000 1.061 31 A CA -0.461 51.665 52.037 0.148 0.000 0.690 31 A CB 2.333 21.532 19.000 0.331 0.000 1.287 31 A HN 0.416 nan 8.150 nan 0.000 0.402 32 V N 1.954 121.960 119.914 0.153 0.000 2.531 32 V HA 0.461 4.588 4.120 0.010 0.000 0.301 32 V C -0.634 175.619 176.094 0.265 0.000 1.034 32 V CA -0.670 61.678 62.300 0.081 0.000 0.865 32 V CB 1.954 33.596 31.823 -0.300 0.000 0.995 32 V HN 0.919 nan 8.190 nan 0.000 0.424 33 N N 3.609 122.497 118.700 0.314 0.000 2.392 33 N HA 0.541 5.287 4.740 0.010 0.000 0.283 33 N C -1.391 174.270 175.510 0.251 0.000 1.003 33 N CA -0.236 53.006 53.050 0.319 0.000 0.892 33 N CB 1.317 40.011 38.487 0.345 0.000 1.193 33 N HN 0.805 nan 8.380 nan 0.000 0.487 34 D N 2.727 123.253 120.400 0.211 0.000 2.623 34 D HA 0.204 4.850 4.640 0.010 0.000 0.241 34 D C -1.169 175.227 176.300 0.159 0.000 1.241 34 D CA -0.412 53.711 54.000 0.205 0.000 0.788 34 D CB 1.252 42.189 40.800 0.228 0.000 1.413 34 D HN 0.370 nan 8.370 nan 0.000 0.429 35 L N 2.117 123.430 121.223 0.150 0.000 2.648 35 L HA 0.330 4.676 4.340 0.010 0.000 0.238 35 L C 0.630 177.555 176.870 0.092 0.000 1.316 35 L CA 0.305 55.210 54.840 0.109 0.000 1.241 35 L CB 0.145 42.261 42.059 0.096 0.000 1.499 35 L HN 0.287 nan 8.230 nan 0.000 0.411 36 T N -1.530 113.077 114.554 0.088 0.000 2.769 36 T HA 0.369 4.726 4.350 0.010 0.000 0.306 36 T C -1.420 173.311 174.700 0.052 0.000 1.400 36 T CA -0.833 61.309 62.100 0.069 0.000 1.007 36 T CB 1.204 70.123 68.868 0.085 0.000 1.392 36 T HN 0.453 nan 8.240 nan 0.000 0.500 37 D N 0.918 121.339 120.400 0.034 0.000 2.358 37 D HA 0.291 4.937 4.640 0.010 0.000 0.244 37 D C 0.550 176.857 176.300 0.012 0.000 1.163 37 D CA -0.397 53.614 54.000 0.018 0.000 0.945 37 D CB 0.540 41.345 40.800 0.008 0.000 1.152 37 D HN 0.360 nan 8.370 nan 0.000 0.451 38 D N -0.250 120.154 120.400 0.005 0.000 2.219 38 D HA -0.128 4.519 4.640 0.010 0.000 0.205 38 D C 1.217 177.481 176.300 -0.059 0.000 0.970 38 D CA 0.902 54.901 54.000 -0.002 0.000 0.851 38 D CB -0.247 40.580 40.800 0.044 0.000 0.943 38 D HN 0.597 nan 8.370 nan 0.000 0.488 39 D N -0.046 120.336 120.400 -0.030 0.000 2.144 39 D HA -0.160 4.486 4.640 0.010 0.000 0.199 39 D C 1.965 178.251 176.300 -0.023 0.000 0.984 39 D CA 0.737 54.718 54.000 -0.030 0.000 0.834 39 D CB 0.016 40.804 40.800 -0.021 0.000 0.955 39 D HN -0.025 nan 8.370 nan 0.000 0.465 40 M N -0.313 119.281 119.600 -0.011 0.000 2.099 40 M HA -0.009 4.477 4.480 0.010 0.000 0.262 40 M C 1.808 178.125 176.300 0.029 0.000 1.067 40 M CA 1.349 56.665 55.300 0.027 0.000 1.124 40 M CB -0.302 32.320 32.600 0.036 0.000 1.353 40 M HN 0.106 nan 8.290 nan 0.000 0.410 41 L N -0.421 120.780 121.223 -0.037 0.000 1.989 41 L HA -0.187 4.159 4.340 0.010 0.000 0.211 41 L C 2.598 179.258 176.870 -0.350 0.000 1.071 41 L CA 1.374 56.164 54.840 -0.084 0.000 0.749 41 L CB -1.372 40.583 42.059 -0.173 0.000 0.890 41 L HN 0.443 nan 8.230 nan 0.000 0.431 42 A N -0.531 121.912 122.820 -0.628 0.000 1.883 42 A HA -0.321 4.005 4.320 0.010 0.000 0.217 42 A C 2.106 179.544 177.584 -0.243 0.000 1.186 42 A CA 2.186 53.838 52.037 -0.641 0.000 0.624 42 A CB -0.935 17.791 19.000 -0.456 0.000 0.822 42 A HN 0.536 nan 8.150 nan 0.000 0.444 43 H N -0.116 118.864 119.070 -0.149 0.000 2.293 43 H HA -0.019 4.543 4.556 0.010 0.000 0.300 43 H C 1.742 177.082 175.328 0.020 0.000 1.082 43 H CA 2.077 58.128 56.048 0.004 0.000 1.308 43 H CB -0.265 29.530 29.762 0.055 0.000 1.375 43 H HN 0.359 nan 8.280 nan 0.000 0.495 44 L N -0.320 120.912 121.223 0.016 0.000 2.201 44 L HA -0.112 4.234 4.340 0.010 0.000 0.212 44 L C 2.316 179.091 176.870 -0.158 0.000 1.105 44 L CA 0.566 55.378 54.840 -0.047 0.000 0.775 44 L CB -0.313 41.750 42.059 0.006 0.000 0.913 44 L HN 0.317 nan 8.230 nan 0.000 0.440 45 L N 0.068 121.167 121.223 -0.207 0.000 2.072 45 L HA -0.160 4.187 4.340 0.010 0.000 0.205 45 L C 2.469 179.181 176.870 -0.265 0.000 1.079 45 L CA 1.786 56.447 54.840 -0.298 0.000 0.752 45 L CB -0.471 41.371 42.059 -0.362 0.000 0.906 45 L HN 0.038 nan 8.230 nan 0.000 0.436 46 K N -1.565 118.663 120.400 -0.287 0.000 2.002 46 K HA -0.126 4.200 4.320 0.010 0.000 0.209 46 K C -0.295 175.982 176.600 -0.538 0.000 1.048 46 K CA 1.328 57.372 56.287 -0.405 0.000 0.930 46 K CB -0.115 32.029 32.500 -0.593 0.000 0.714 46 K HN 0.248 nan 8.250 nan 0.000 0.438 47 Y N -0.056 120.119 120.300 -0.209 0.000 2.409 47 Y HA 0.335 4.891 4.550 0.010 0.000 0.339 47 Y C -0.658 175.165 175.900 -0.128 0.000 1.033 47 Y CA -1.327 56.666 58.100 -0.179 0.000 1.094 47 Y CB 1.730 40.018 38.460 -0.287 0.000 1.210 47 Y HN -0.057 nan 8.280 nan 0.000 0.456 48 D N 1.059 121.509 120.400 0.083 0.000 2.616 48 D HA 0.147 4.793 4.640 0.010 0.000 0.238 48 D C 0.273 176.596 176.300 0.037 0.000 1.354 48 D CA -0.124 53.895 54.000 0.031 0.000 0.970 48 D CB 1.866 42.665 40.800 -0.001 0.000 1.369 48 D HN 0.627 nan 8.370 nan 0.000 0.585 49 T N 2.856 117.428 114.554 0.030 0.000 2.592 49 T HA -0.181 4.175 4.350 0.010 0.000 0.267 49 T C 1.850 176.557 174.700 0.012 0.000 1.060 49 T CA 1.384 63.499 62.100 0.025 0.000 1.167 49 T CB 0.070 68.954 68.868 0.026 0.000 0.863 49 T HN 0.475 nan 8.240 nan 0.000 0.431 50 M N 0.328 119.926 119.600 -0.003 0.000 2.466 50 M HA 0.167 4.654 4.480 0.010 0.000 0.265 50 M C 2.016 178.309 176.300 -0.012 0.000 1.122 50 M CA 0.970 56.260 55.300 -0.017 0.000 1.157 50 M CB -0.694 31.881 32.600 -0.041 0.000 1.352 50 M HN 0.168 nan 8.290 nan 0.000 0.464 51 Q N 0.488 120.286 119.800 -0.004 0.000 2.392 51 Q HA 0.307 4.654 4.340 0.010 0.000 0.203 51 Q C 1.009 177.019 176.000 0.016 0.000 0.917 51 Q CA 0.644 56.449 55.803 0.003 0.000 0.939 51 Q CB 0.370 29.111 28.738 0.005 0.000 1.063 51 Q HN 0.587 nan 8.270 nan 0.000 0.516 52 G N 1.724 110.538 108.800 0.023 0.000 2.681 52 G HA2 -0.275 3.691 3.960 0.010 0.000 0.220 52 G HA3 -0.275 3.691 3.960 0.010 0.000 0.220 52 G C -0.801 174.127 174.900 0.047 0.000 1.353 52 G CA -0.666 44.455 45.100 0.035 0.000 0.872 52 G HN 0.255 nan 8.290 nan 0.000 0.557 53 R N -0.849 119.677 120.500 0.043 0.000 2.357 53 R HA 0.451 4.797 4.340 0.010 0.000 0.296 53 R C 0.165 176.491 176.300 0.044 0.000 1.052 53 R CA -0.541 55.571 56.100 0.021 0.000 0.988 53 R CB 0.779 31.084 30.300 0.009 0.000 1.025 53 R HN 0.474 nan 8.270 nan 0.000 0.469 54 F N 3.004 122.883 119.950 -0.118 0.000 2.578 54 F HA -0.016 4.518 4.527 0.011 0.000 0.381 54 F C 0.502 176.265 175.800 -0.061 0.000 1.069 54 F CA -0.213 57.745 58.000 -0.071 0.000 1.231 54 F CB 0.493 39.450 39.000 -0.070 0.000 1.086 54 F HN 0.471 nan 8.300 nan 0.000 0.564 55 T N 3.480 117.721 114.554 -0.522 0.000 2.794 55 T HA 0.644 5.001 4.350 0.010 0.000 0.296 55 T C 0.151 174.265 174.700 -0.976 0.000 0.949 55 T CA 0.171 61.954 62.100 -0.529 0.000 1.101 55 T CB 0.524 69.202 68.868 -0.316 0.000 0.905 55 T HN 1.505 nan 8.240 nan 0.000 0.516 56 G N 1.673 110.128 108.800 -0.575 0.000 2.348 56 G HA2 0.115 4.081 3.960 0.010 0.000 0.606 56 G HA3 0.115 4.081 3.960 0.010 0.000 0.606 56 G C -1.230 173.599 174.900 -0.119 0.000 1.466 56 G CA -1.096 43.759 45.100 -0.408 0.000 0.950 56 G HN 0.909 nan 8.290 nan 0.000 0.657 57 E N -0.504 119.705 120.200 0.015 0.000 2.283 57 E HA 0.537 4.893 4.350 0.010 0.000 0.278 57 E C -0.428 176.271 176.600 0.166 0.000 1.027 57 E CA -0.539 55.902 56.400 0.069 0.000 0.843 57 E CB 1.594 31.323 29.700 0.049 0.000 1.062 57 E HN 0.390 nan 8.360 nan 0.000 0.401 58 V N 4.906 124.908 119.914 0.146 0.000 2.444 58 V HA 0.247 4.373 4.120 0.010 0.000 0.294 58 V C -0.502 175.654 176.094 0.104 0.000 1.022 58 V CA -0.653 61.744 62.300 0.162 0.000 0.850 58 V CB 1.470 33.354 31.823 0.101 0.000 0.992 58 V HN 0.709 nan 8.190 nan 0.000 0.426 59 E N 3.926 124.206 120.200 0.133 0.000 2.266 59 E HA 0.698 5.055 4.350 0.010 0.000 0.268 59 E C -1.413 175.267 176.600 0.135 0.000 0.879 59 E CA -0.949 55.512 56.400 0.102 0.000 0.762 59 E CB 2.339 32.088 29.700 0.082 0.000 1.199 59 E HN 0.270 nan 8.360 nan 0.000 0.422 60 V N 3.644 123.613 119.914 0.091 0.000 2.439 60 V HA 0.161 4.287 4.120 0.010 0.000 0.271 60 V C 0.737 176.880 176.094 0.080 0.000 1.040 60 V CA -0.057 62.302 62.300 0.099 0.000 1.002 60 V CB 0.177 32.026 31.823 0.045 0.000 1.000 60 V HN 0.649 nan 8.190 nan 0.000 0.477 61 V N 2.267 122.233 119.914 0.087 0.000 4.198 61 V HA 0.577 4.703 4.120 0.010 0.000 0.288 61 V C 0.870 176.976 176.094 0.019 0.000 1.363 61 V CA 0.170 62.496 62.300 0.043 0.000 0.908 61 V CB 1.073 32.916 31.823 0.034 0.000 1.293 61 V HN 0.591 nan 8.190 nan 0.000 0.463 62 D N 0.843 121.240 120.400 -0.005 0.000 2.129 62 D HA 0.104 4.751 4.640 0.010 0.000 0.220 62 D C 1.766 178.028 176.300 -0.064 0.000 0.988 62 D CA 1.598 55.582 54.000 -0.028 0.000 0.904 62 D CB -0.638 40.145 40.800 -0.029 0.000 1.018 62 D HN 0.863 nan 8.370 nan 0.000 0.444 63 G N -1.578 107.165 108.800 -0.096 0.000 3.135 63 G HA2 0.415 4.381 3.960 0.010 0.000 0.208 63 G HA3 0.415 4.381 3.960 0.010 0.000 0.208 63 G C 0.533 175.294 174.900 -0.232 0.000 1.212 63 G CA 0.630 45.616 45.100 -0.190 0.000 0.928 63 G HN 0.639 nan 8.290 nan 0.000 0.500 64 G N -0.516 108.211 108.800 -0.122 0.000 2.470 64 G HA2 0.407 4.374 3.960 0.010 0.000 0.145 64 G HA3 0.407 4.374 3.960 0.010 0.000 0.145 64 G C -0.816 174.135 174.900 0.086 0.000 1.223 64 G CA -0.299 44.755 45.100 -0.077 0.000 1.058 64 G HN 0.797 nan 8.290 nan 0.000 0.469 65 F N -0.773 119.134 119.950 -0.072 0.000 2.629 65 F HA 0.917 5.449 4.527 0.010 0.000 0.316 65 F C -0.289 175.511 175.800 0.001 0.000 1.081 65 F CA -1.601 56.374 58.000 -0.043 0.000 0.954 65 F CB 1.410 40.370 39.000 -0.066 0.000 1.337 65 F HN 0.440 nan 8.300 nan 0.000 0.474 66 R N 1.447 122.067 120.500 0.200 0.000 2.294 66 R HA 0.688 5.035 4.340 0.010 0.000 0.319 66 R C -1.655 174.778 176.300 0.222 0.000 0.984 66 R CA -0.882 55.300 56.100 0.137 0.000 0.861 66 R CB 2.054 32.416 30.300 0.104 0.000 1.104 66 R HN 0.633 nan 8.270 nan 0.000 0.451 67 V N 3.676 123.724 119.914 0.223 0.000 2.407 67 V HA 0.158 4.284 4.120 0.010 0.000 0.291 67 V C 0.353 176.589 176.094 0.237 0.000 1.018 67 V CA -0.861 61.633 62.300 0.323 0.000 0.842 67 V CB 1.329 33.445 31.823 0.488 0.000 0.996 67 V HN 0.949 nan 8.190 nan 0.000 0.426 68 N N 3.791 122.612 118.700 0.202 0.000 2.708 68 N HA -0.255 4.491 4.740 0.010 0.000 0.249 68 N C 1.147 176.706 175.510 0.081 0.000 1.097 68 N CA 0.679 53.800 53.050 0.118 0.000 0.710 68 N CB -0.697 37.857 38.487 0.112 0.000 1.032 68 N HN 1.401 nan 8.380 nan 0.000 0.551 69 G N -0.908 107.941 108.800 0.082 0.000 2.176 69 G HA2 -0.359 3.607 3.960 0.010 0.000 0.253 69 G HA3 -0.359 3.607 3.960 0.010 0.000 0.253 69 G C -0.047 174.882 174.900 0.048 0.000 0.979 69 G CA 0.754 45.887 45.100 0.055 0.000 0.641 69 G HN 0.450 nan 8.290 nan 0.000 0.530 70 K N 0.888 121.325 120.400 0.061 0.000 2.183 70 K HA 0.499 4.825 4.320 0.010 0.000 0.274 70 K C 0.021 176.637 176.600 0.027 0.000 1.009 70 K CA -0.539 55.772 56.287 0.039 0.000 0.888 70 K CB 1.789 34.311 32.500 0.037 0.000 1.078 70 K HN 0.292 nan 8.250 nan 0.000 0.459 71 E N 2.468 122.667 120.200 -0.002 0.000 2.289 71 E HA 0.131 4.487 4.350 0.010 0.000 0.278 71 E C -1.090 175.463 176.600 -0.078 0.000 1.032 71 E CA -0.510 55.868 56.400 -0.036 0.000 0.854 71 E CB 0.920 30.604 29.700 -0.027 0.000 1.046 71 E HN 0.212 nan 8.360 nan 0.000 0.409 72 V N 5.451 125.249 119.914 -0.194 0.000 2.357 72 V HA 0.228 4.354 4.120 0.010 0.000 0.284 72 V C -0.235 175.669 176.094 -0.317 0.000 1.018 72 V CA -0.832 61.294 62.300 -0.290 0.000 0.841 72 V CB 1.365 32.853 31.823 -0.559 0.000 0.991 72 V HN 0.636 nan 8.190 nan 0.000 0.437 73 K N 2.993 123.313 120.400 -0.134 0.000 2.298 73 K HA 0.515 4.841 4.320 0.010 0.000 0.280 73 K C 0.318 176.838 176.600 -0.134 0.000 1.032 73 K CA 0.004 56.217 56.287 -0.124 0.000 0.958 73 K CB 0.976 33.523 32.500 0.079 0.000 0.978 73 K HN 0.862 nan 8.250 nan 0.000 0.472 74 S N 1.917 117.410 115.700 -0.344 0.000 2.536 74 S HA 0.729 5.206 4.470 0.010 0.000 0.298 74 S C -0.874 173.418 174.600 -0.513 0.000 1.083 74 S CA -0.925 57.153 58.200 -0.204 0.000 0.995 74 S CB 0.739 63.895 63.200 -0.072 0.000 1.058 74 S HN 0.335 nan 8.310 nan 0.000 0.488 75 F N 0.027 119.997 119.950 0.035 0.000 2.620 75 F HA 0.624 5.158 4.527 0.010 0.000 0.320 75 F C 0.485 176.303 175.800 0.030 0.000 1.069 75 F CA -1.012 56.999 58.000 0.018 0.000 0.953 75 F CB 2.483 41.474 39.000 -0.016 0.000 1.322 75 F HN 0.609 nan 8.300 nan 0.000 0.479 76 S N 0.237 116.055 115.700 0.198 0.000 2.558 76 S HA 0.239 4.715 4.470 0.010 0.000 0.238 76 S C -0.648 174.015 174.600 0.106 0.000 1.183 76 S CA -0.404 57.871 58.200 0.126 0.000 1.185 76 S CB -0.040 63.204 63.200 0.074 0.000 1.003 76 S HN 0.495 nan 8.310 nan 0.000 0.478 77 E N 2.869 123.137 120.200 0.113 0.000 2.156 77 E HA 0.414 4.770 4.350 0.010 0.000 0.279 77 E C -1.917 174.717 176.600 0.056 0.000 0.965 77 E CA -2.259 54.173 56.400 0.052 0.000 0.789 77 E CB 1.177 30.866 29.700 -0.018 0.000 1.098 77 E HN 0.045 nan 8.360 nan 0.000 0.397 78 P HA 0.037 nan 4.420 nan 0.000 0.222 78 P C -0.282 177.049 177.300 0.052 0.000 1.157 78 P CA 0.304 63.430 63.100 0.044 0.000 0.816 78 P CB 0.307 32.010 31.700 0.004 0.000 0.813 79 D N 0.265 120.672 120.400 0.013 0.000 2.468 79 D HA 0.285 4.931 4.640 0.010 0.000 0.218 79 D C 1.193 177.466 176.300 -0.045 0.000 1.155 79 D CA -0.353 53.649 54.000 0.003 0.000 0.924 79 D CB 0.700 41.484 40.800 -0.026 0.000 1.029 79 D HN -0.085 nan 8.370 nan 0.000 0.515 80 A N 2.926 125.736 122.820 -0.017 0.000 1.978 80 A HA -0.194 4.132 4.320 0.010 0.000 0.220 80 A C 2.123 179.549 177.584 -0.264 0.000 1.170 80 A CA 1.808 53.729 52.037 -0.193 0.000 0.636 80 A CB -0.584 18.159 19.000 -0.428 0.000 0.810 80 A HN 0.608 nan 8.150 nan 0.000 0.448 81 S N -0.995 114.611 115.700 -0.157 0.000 2.528 81 S HA -0.109 4.367 4.470 0.010 0.000 0.244 81 S C 1.378 175.876 174.600 -0.170 0.000 0.982 81 S CA 1.635 59.755 58.200 -0.133 0.000 0.953 81 S CB -0.190 62.973 63.200 -0.062 0.000 0.754 81 S HN 0.427 nan 8.310 nan 0.000 0.529 82 K N 0.376 120.651 120.400 -0.208 0.000 2.358 82 K HA 0.458 4.784 4.320 0.010 0.000 0.197 82 K C 0.052 176.430 176.600 -0.369 0.000 1.025 82 K CA -0.147 56.008 56.287 -0.220 0.000 1.104 82 K CB -0.004 32.408 32.500 -0.146 0.000 0.855 82 K HN 0.401 nan 8.250 nan 0.000 0.531 83 L N 2.949 123.808 121.223 -0.608 0.000 2.453 83 L HA 0.119 4.465 4.340 0.010 0.000 0.272 83 L C -1.700 174.575 176.870 -0.993 0.000 1.182 83 L CA -1.362 52.813 54.840 -1.109 0.000 0.858 83 L CB 0.500 41.416 42.059 -1.906 0.000 1.120 83 L HN -0.024 nan 8.230 nan 0.000 0.474 84 P HA -0.012 nan 4.420 nan 0.000 0.220 84 P C 0.448 177.683 177.300 -0.108 0.000 1.778 84 P CA 0.076 62.940 63.100 -0.394 0.000 0.912 84 P CB -0.291 31.237 31.700 -0.287 0.000 1.861 85 W N 0.998 122.210 121.300 -0.146 0.000 2.402 85 W HA -0.113 4.552 4.660 0.009 0.000 0.286 85 W C 2.326 178.809 176.519 -0.060 0.000 1.221 85 W CA 0.136 57.423 57.345 -0.097 0.000 1.257 85 W CB -0.225 29.199 29.460 -0.060 0.000 1.120 85 W HN 0.153 nan 8.180 nan 0.000 0.551 86 K N 0.840 121.342 120.400 0.170 0.000 2.025 86 K HA -0.183 4.143 4.320 0.010 0.000 0.207 86 K C 1.321 177.962 176.600 0.069 0.000 1.049 86 K CA 1.986 58.329 56.287 0.093 0.000 0.933 86 K CB -0.451 32.079 32.500 0.050 0.000 0.714 86 K HN -0.062 nan 8.250 nan 0.000 0.438 87 D N 0.948 121.382 120.400 0.058 0.000 2.219 87 D HA -0.080 4.566 4.640 0.010 0.000 0.205 87 D C 1.671 178.015 176.300 0.072 0.000 0.970 87 D CA 0.906 54.938 54.000 0.053 0.000 0.851 87 D CB 0.145 40.972 40.800 0.044 0.000 0.943 87 D HN 0.307 nan 8.370 nan 0.000 0.488 88 L N 0.155 121.441 121.223 0.105 0.000 2.628 88 L HA 0.102 4.448 4.340 0.010 0.000 0.229 88 L C -0.224 176.684 176.870 0.064 0.000 1.137 88 L CA -0.195 54.709 54.840 0.106 0.000 0.909 88 L CB -0.192 41.970 42.059 0.172 0.000 1.137 88 L HN -0.139 nan 8.230 nan 0.000 0.470 89 N N 0.984 119.717 118.700 0.055 0.000 2.705 89 N HA -0.177 4.569 4.740 0.010 0.000 0.255 89 N C -0.348 175.152 175.510 -0.017 0.000 1.008 89 N CA 0.607 53.669 53.050 0.020 0.000 0.742 89 N CB -1.124 37.368 38.487 0.008 0.000 0.906 89 N HN 0.102 nan 8.380 nan 0.000 0.541 90 I N 0.600 121.151 120.570 -0.031 0.000 2.581 90 I HA -0.018 4.158 4.170 0.010 0.000 0.285 90 I C 1.559 177.594 176.117 -0.137 0.000 1.129 90 I CA 0.117 61.328 61.300 -0.149 0.000 1.397 90 I CB 0.431 38.219 38.000 -0.354 0.000 1.399 90 I HN 0.169 nan 8.210 nan 0.000 0.537 91 D N 5.580 125.899 120.400 -0.136 0.000 2.091 91 D HA -0.005 4.641 4.640 0.010 0.000 0.199 91 D C 0.443 176.661 176.300 -0.137 0.000 0.980 91 D CA 1.426 55.360 54.000 -0.110 0.000 0.831 91 D CB 0.456 41.201 40.800 -0.092 0.000 0.987 91 D HN 0.284 nan 8.370 nan 0.000 0.460 92 V N 1.197 121.000 119.914 -0.185 0.000 2.760 92 V HA 0.290 4.416 4.120 0.010 0.000 0.309 92 V C -0.133 175.777 176.094 -0.306 0.000 1.077 92 V CA -0.928 61.255 62.300 -0.196 0.000 0.910 92 V CB 2.771 34.510 31.823 -0.139 0.000 1.008 92 V HN -0.235 nan 8.190 nan 0.000 0.424 93 V N 5.303 125.001 119.914 -0.359 0.000 2.407 93 V HA 0.377 4.504 4.120 0.010 0.000 0.278 93 V C 0.043 175.955 176.094 -0.304 0.000 1.037 93 V CA -0.418 61.595 62.300 -0.478 0.000 0.900 93 V CB 1.538 32.916 31.823 -0.741 0.000 0.983 93 V HN 0.657 nan 8.190 nan 0.000 0.459 94 L N 4.294 125.381 121.223 -0.227 0.000 2.295 94 L HA 0.333 4.679 4.340 0.010 0.000 0.288 94 L C 0.450 177.266 176.870 -0.091 0.000 1.079 94 L CA -0.302 54.468 54.840 -0.117 0.000 0.830 94 L CB 0.823 42.848 42.059 -0.057 0.000 1.200 94 L HN 0.626 nan 8.230 nan 0.000 0.438 95 E N 2.956 123.116 120.200 -0.067 0.000 1.932 95 E HA 0.104 4.461 4.350 0.010 0.000 0.275 95 E C -0.317 176.348 176.600 0.109 0.000 1.159 95 E CA -0.228 56.183 56.400 0.019 0.000 0.905 95 E CB 0.235 29.973 29.700 0.062 0.000 1.059 95 E HN 0.542 nan 8.360 nan 0.000 0.400 96 C N 2.896 122.277 119.300 0.135 0.000 2.863 96 C HA 0.151 4.617 4.460 0.010 0.000 0.284 96 C C 1.774 176.862 174.990 0.163 0.000 1.426 96 C CA 0.223 59.330 59.018 0.148 0.000 1.782 96 C CB -1.329 26.493 27.740 0.138 0.000 2.554 96 C HN 0.786 nan 8.230 nan 0.000 0.566 97 T N -2.243 112.442 114.554 0.218 0.000 2.978 97 T HA 0.265 4.621 4.350 0.010 0.000 0.262 97 T C 1.878 176.572 174.700 -0.010 0.000 1.063 97 T CA 1.642 63.886 62.100 0.240 0.000 1.140 97 T CB -0.216 68.954 68.868 0.503 0.000 0.886 97 T HN 1.029 nan 8.240 nan 0.000 0.470 98 G N 0.557 109.350 108.800 -0.011 0.000 2.175 98 G HA2 -0.218 3.749 3.960 0.010 0.000 0.244 98 G HA3 -0.218 3.749 3.960 0.010 0.000 0.244 98 G C 0.450 175.156 174.900 -0.323 0.000 0.982 98 G CA 0.203 45.173 45.100 -0.216 0.000 0.641 98 G HN 0.531 nan 8.290 nan 0.000 0.527 99 F N -0.378 119.667 119.950 0.157 0.000 2.695 99 F HA 0.471 5.002 4.527 0.007 0.000 0.303 99 F C 1.243 176.922 175.800 -0.201 0.000 1.091 99 F CA -0.242 57.751 58.000 -0.012 0.000 1.300 99 F CB 0.257 39.222 39.000 -0.058 0.000 1.071 99 F HN 0.249 nan 8.300 nan 0.000 0.578 100 Y N -0.590 119.843 120.300 0.221 0.000 2.713 100 Y HA 0.151 4.709 4.550 0.014 0.000 0.269 100 Y C 1.075 177.056 175.900 0.135 0.000 1.106 100 Y CA -0.727 57.480 58.100 0.178 0.000 1.174 100 Y CB -0.107 38.482 38.460 0.215 0.000 1.186 100 Y HN -0.105 nan 8.280 nan 0.000 0.555 101 T N -2.247 112.419 114.554 0.187 0.000 4.309 101 T HA 0.311 4.667 4.350 0.010 0.000 0.242 101 T C -0.541 174.226 174.700 0.111 0.000 1.142 101 T CA -0.136 62.047 62.100 0.138 0.000 1.042 101 T CB -0.376 68.544 68.868 0.087 0.000 1.366 101 T HN 0.326 nan 8.240 nan 0.000 0.942 102 D N -0.230 120.248 120.400 0.131 0.000 2.706 102 D HA 0.248 4.894 4.640 0.010 0.000 0.225 102 D C 0.700 177.071 176.300 0.118 0.000 1.241 102 D CA -0.767 53.294 54.000 0.103 0.000 0.784 102 D CB 1.587 42.434 40.800 0.078 0.000 1.521 102 D HN 0.043 nan 8.370 nan 0.000 0.461 103 K N 1.610 122.066 120.400 0.094 0.000 2.032 103 K HA -0.136 4.190 4.320 0.010 0.000 0.209 103 K C 0.863 177.521 176.600 0.097 0.000 1.048 103 K CA 2.059 58.402 56.287 0.093 0.000 0.927 103 K CB -0.140 32.403 32.500 0.071 0.000 0.712 103 K HN 0.413 nan 8.250 nan 0.000 0.441 104 D N 0.306 120.755 120.400 0.082 0.000 2.144 104 D HA -0.121 4.525 4.640 0.010 0.000 0.200 104 D C 1.727 178.085 176.300 0.097 0.000 0.978 104 D CA 1.030 55.075 54.000 0.076 0.000 0.833 104 D CB -0.048 40.785 40.800 0.055 0.000 0.961 104 D HN 0.319 nan 8.370 nan 0.000 0.470 105 K N 0.499 120.968 120.400 0.115 0.000 2.025 105 K HA -0.040 4.286 4.320 0.010 0.000 0.207 105 K C 1.970 178.743 176.600 0.289 0.000 1.049 105 K CA 1.101 57.483 56.287 0.158 0.000 0.933 105 K CB -0.005 32.563 32.500 0.113 0.000 0.714 105 K HN -0.003 nan 8.250 nan 0.000 0.438 106 A N 0.514 123.501 122.820 0.279 0.000 2.067 106 A HA -0.174 4.152 4.320 0.010 0.000 0.219 106 A C 1.855 179.560 177.584 0.202 0.000 1.158 106 A CA 1.199 53.411 52.037 0.291 0.000 0.661 106 A CB -0.343 18.815 19.000 0.263 0.000 0.801 106 A HN 0.366 nan 8.150 nan 0.000 0.452 107 Q N -0.444 119.445 119.800 0.148 0.000 2.437 107 Q HA 0.054 4.400 4.340 0.010 0.000 0.210 107 Q C 1.900 177.953 176.000 0.089 0.000 0.972 107 Q CA 1.019 56.889 55.803 0.113 0.000 0.903 107 Q CB -0.499 28.290 28.738 0.085 0.000 0.967 107 Q HN 0.649 nan 8.270 nan 0.000 0.486 108 A N -0.072 122.784 122.820 0.059 0.000 1.883 108 A HA -0.256 4.070 4.320 0.010 0.000 0.217 108 A C 1.627 179.190 177.584 -0.034 0.000 1.186 108 A CA 1.759 53.786 52.037 -0.017 0.000 0.624 108 A CB -0.869 18.105 19.000 -0.044 0.000 0.822 108 A HN 0.527 nan 8.150 nan 0.000 0.444 109 H N -0.363 118.770 119.070 0.106 0.000 2.387 109 H HA -0.099 4.462 4.556 0.010 0.000 0.299 109 H C 2.110 177.557 175.328 0.199 0.000 1.099 109 H CA 1.633 57.815 56.048 0.222 0.000 1.315 109 H CB -0.271 29.592 29.762 0.168 0.000 1.380 109 H HN 0.395 nan 8.280 nan 0.000 0.513 110 I N 1.056 121.757 120.570 0.219 0.000 2.286 110 I HA -0.160 4.016 4.170 0.010 0.000 0.245 110 I C 2.086 178.268 176.117 0.108 0.000 1.104 110 I CA 0.886 62.271 61.300 0.142 0.000 1.397 110 I CB -0.871 37.189 38.000 0.100 0.000 1.072 110 I HN 0.258 nan 8.210 nan 0.000 0.417 111 E N 1.358 121.607 120.200 0.083 0.000 2.153 111 E HA -0.157 4.199 4.350 0.010 0.000 0.194 111 E C 2.211 178.838 176.600 0.044 0.000 0.988 111 E CA 1.306 57.735 56.400 0.048 0.000 0.811 111 E CB -0.135 29.580 29.700 0.025 0.000 0.746 111 E HN 0.476 nan 8.360 nan 0.000 0.466 112 A N 0.172 123.031 122.820 0.065 0.000 2.119 112 A HA 0.147 4.474 4.320 0.010 0.000 0.217 112 A C 1.861 179.514 177.584 0.116 0.000 1.153 112 A CA 1.188 53.243 52.037 0.029 0.000 0.692 112 A CB -0.098 18.857 19.000 -0.075 0.000 0.799 112 A HN 0.383 nan 8.150 nan 0.000 0.458 113 G N -2.856 106.047 108.800 0.171 0.000 2.227 113 G HA2 0.234 4.200 3.960 0.010 0.000 0.168 113 G HA3 0.234 4.200 3.960 0.010 0.000 0.168 113 G C 0.366 175.359 174.900 0.155 0.000 1.006 113 G CA 0.081 45.272 45.100 0.151 0.000 0.684 113 G HN 1.362 nan 8.290 nan 0.000 0.489 114 A N 0.021 122.955 122.820 0.190 0.000 2.366 114 A HA 0.758 5.084 4.320 0.010 0.000 0.249 114 A C 1.165 178.759 177.584 0.017 0.000 1.084 114 A CA 1.082 53.136 52.037 0.027 0.000 0.794 114 A CB 0.541 19.481 19.000 -0.101 0.000 1.034 114 A HN 0.268 nan 8.150 nan 0.000 0.491 115 K N -0.207 120.175 120.400 -0.030 0.000 2.202 115 K HA 0.103 4.430 4.320 0.010 0.000 0.201 115 K C 0.070 176.662 176.600 -0.013 0.000 1.051 115 K CA 1.110 57.388 56.287 -0.015 0.000 0.977 115 K CB 0.130 32.613 32.500 -0.028 0.000 0.792 115 K HN 0.671 nan 8.250 nan 0.000 0.469 116 K N -0.170 120.208 120.400 -0.038 0.000 2.509 116 K HA 0.464 4.791 4.320 0.010 0.000 0.266 116 K C -1.574 174.994 176.600 -0.054 0.000 0.987 116 K CA -0.885 55.385 56.287 -0.027 0.000 0.868 116 K CB 3.026 35.509 32.500 -0.028 0.000 1.421 116 K HN -0.311 nan 8.250 nan 0.000 0.444 117 V N 2.164 122.064 119.914 -0.023 0.000 2.577 117 V HA 0.347 4.473 4.120 0.010 0.000 0.303 117 V C -1.342 174.744 176.094 -0.014 0.000 1.042 117 V CA -0.885 61.387 62.300 -0.047 0.000 0.872 117 V CB 1.632 33.467 31.823 0.020 0.000 0.998 117 V HN 0.538 nan 8.190 nan 0.000 0.423 118 L N 6.692 127.893 121.223 -0.037 0.000 2.280 118 L HA 0.641 4.987 4.340 0.010 0.000 0.287 118 L C -0.435 176.446 176.870 0.019 0.000 1.023 118 L CA 0.152 54.992 54.840 0.001 0.000 0.819 118 L CB 0.976 43.027 42.059 -0.014 0.000 1.212 118 L HN 0.550 nan 8.230 nan 0.000 0.420 119 I N 4.053 124.662 120.570 0.065 0.000 2.371 119 I HA 0.189 4.365 4.170 0.010 0.000 0.290 119 I C 0.746 176.939 176.117 0.127 0.000 1.028 119 I CA -0.149 61.212 61.300 0.102 0.000 1.345 119 I CB 1.375 39.451 38.000 0.127 0.000 1.407 119 I HN 0.793 nan 8.210 nan 0.000 0.501 120 S N 5.526 121.316 115.700 0.149 0.000 3.697 120 S HA 0.689 5.165 4.470 0.010 0.000 0.207 120 S C -0.034 174.750 174.600 0.306 0.000 1.459 120 S CA -0.323 58.023 58.200 0.245 0.000 1.122 120 S CB -0.297 63.036 63.200 0.222 0.000 1.311 120 S HN 0.803 nan 8.310 nan 0.000 0.487 121 A N 1.266 124.228 122.820 0.235 0.000 2.550 121 A HA 0.676 5.003 4.320 0.010 0.000 0.295 121 A C -3.307 174.344 177.584 0.112 0.000 1.001 121 A CA -1.355 50.762 52.037 0.133 0.000 0.660 121 A CB 0.018 19.067 19.000 0.082 0.000 1.308 121 A HN 0.338 nan 8.150 nan 0.000 0.426 122 P HA 0.445 nan 4.420 nan 0.000 0.268 122 P C -0.338 177.000 177.300 0.064 0.000 1.208 122 P CA 0.493 63.630 63.100 0.062 0.000 0.777 122 P CB 0.824 32.545 31.700 0.035 0.000 0.875 123 A N 0.919 123.778 122.820 0.064 0.000 2.517 123 A HA 0.623 4.949 4.320 0.010 0.000 0.297 123 A C -0.111 177.509 177.584 0.059 0.000 1.050 123 A CA -0.468 51.611 52.037 0.070 0.000 0.694 123 A CB 0.752 19.805 19.000 0.089 0.000 1.277 123 A HN 0.544 nan 8.150 nan 0.000 0.400 124 T N -0.147 114.441 114.554 0.056 0.000 2.849 124 T HA 0.790 5.146 4.350 0.010 0.000 0.284 124 T C 0.775 175.505 174.700 0.051 0.000 1.004 124 T CA 0.389 62.517 62.100 0.047 0.000 1.021 124 T CB 1.253 70.146 68.868 0.041 0.000 1.013 124 T HN 2.688 nan 8.240 nan 0.000 0.527 125 G N 0.709 109.535 108.800 0.043 0.000 2.483 125 G HA2 -0.012 3.954 3.960 0.010 0.000 0.521 125 G HA3 -0.012 3.954 3.960 0.010 0.000 0.521 125 G C -0.834 174.090 174.900 0.040 0.000 1.278 125 G CA -0.278 44.847 45.100 0.043 0.000 0.965 125 G HN 0.999 nan 8.290 nan 0.000 0.504 126 D N 0.632 121.056 120.400 0.039 0.000 2.608 126 D HA 0.472 5.118 4.640 0.010 0.000 0.224 126 D C 0.281 176.606 176.300 0.041 0.000 1.123 126 D CA 0.058 54.079 54.000 0.036 0.000 1.030 126 D CB -0.806 40.013 40.800 0.032 0.000 1.093 126 D HN 0.924 nan 8.370 nan 0.000 0.497 127 L N -0.829 120.420 121.223 0.043 0.000 2.415 127 L HA 0.631 4.977 4.340 0.010 0.000 0.256 127 L C -0.420 176.478 176.870 0.046 0.000 1.010 127 L CA -1.183 53.685 54.840 0.048 0.000 0.826 127 L CB 1.000 43.094 42.059 0.059 0.000 1.405 127 L HN -0.257 nan 8.230 nan 0.000 0.410 128 K N 0.136 120.565 120.400 0.049 0.000 2.174 128 K HA 0.657 4.983 4.320 0.010 0.000 0.275 128 K C -0.665 175.969 176.600 0.057 0.000 1.015 128 K CA -0.428 55.887 56.287 0.047 0.000 0.933 128 K CB 1.123 33.653 32.500 0.049 0.000 1.025 128 K HN 0.724 nan 8.250 nan 0.000 0.463 129 T N 3.554 118.139 114.554 0.051 0.000 2.771 129 T HA 0.416 4.772 4.350 0.010 0.000 0.281 129 T C -0.362 174.374 174.700 0.060 0.000 0.982 129 T CA -0.628 61.508 62.100 0.060 0.000 0.978 129 T CB 0.477 69.377 68.868 0.052 0.000 0.930 129 T HN 0.246 nan 8.240 nan 0.000 0.447 130 I N 3.762 124.381 120.570 0.081 0.000 2.436 130 I HA 0.389 4.565 4.170 0.010 0.000 0.289 130 I C -0.360 175.820 176.117 0.105 0.000 1.010 130 I CA -1.018 60.335 61.300 0.088 0.000 1.098 130 I CB 1.756 39.827 38.000 0.119 0.000 1.266 130 I HN 0.316 nan 8.210 nan 0.000 0.434 131 V N 6.890 126.854 119.914 0.084 0.000 2.328 131 V HA 0.282 4.408 4.120 0.010 0.000 0.278 131 V C 0.022 176.188 176.094 0.120 0.000 1.021 131 V CA -0.773 61.588 62.300 0.101 0.000 0.838 131 V CB 1.354 33.208 31.823 0.051 0.000 0.999 131 V HN 0.504 nan 8.190 nan 0.000 0.447 132 F N 4.995 124.956 119.950 0.019 0.000 2.607 132 F HA 0.075 4.608 4.527 0.009 0.000 0.374 132 F C 1.402 177.237 175.800 0.059 0.000 1.104 132 F CA 1.349 59.340 58.000 -0.015 0.000 1.296 132 F CB -0.117 38.797 39.000 -0.144 0.000 1.085 132 F HN 0.822 nan 8.300 nan 0.000 0.584 133 N N 1.673 120.160 118.700 -0.355 0.000 2.909 133 N HA -0.244 4.502 4.740 0.010 0.000 0.242 133 N C 0.496 175.959 175.510 -0.079 0.000 0.975 133 N CA 1.076 54.047 53.050 -0.132 0.000 0.921 133 N CB -0.828 37.696 38.487 0.062 0.000 1.112 133 N HN 0.708 nan 8.380 nan 0.000 0.581 134 T N -0.978 113.525 114.554 -0.085 0.000 3.138 134 T HA 0.082 4.439 4.350 0.010 0.000 0.245 134 T C 1.013 175.622 174.700 -0.152 0.000 0.982 134 T CA 0.856 62.890 62.100 -0.110 0.000 1.134 134 T CB 0.137 68.953 68.868 -0.086 0.000 1.032 134 T HN 0.441 nan 8.240 nan 0.000 0.442 135 N N 1.280 119.896 118.700 -0.141 0.000 2.307 135 N HA -0.018 4.728 4.740 0.010 0.000 0.248 135 N C 0.961 176.363 175.510 -0.181 0.000 1.322 135 N CA -0.163 52.791 53.050 -0.160 0.000 0.861 135 N CB -0.584 37.855 38.487 -0.080 0.000 1.303 135 N HN 0.562 nan 8.380 nan 0.000 0.498 136 H N -0.113 118.791 119.070 -0.277 0.000 2.491 136 H HA 0.060 4.622 4.556 0.010 0.000 0.290 136 H C 0.527 175.730 175.328 -0.209 0.000 1.050 136 H CA 0.681 56.556 56.048 -0.289 0.000 1.309 136 H CB 0.034 29.431 29.762 -0.609 0.000 1.392 136 H HN 0.292 nan 8.280 nan 0.000 0.554 137 Q N 0.664 120.071 119.800 -0.656 0.000 2.482 137 Q HA -0.025 4.322 4.340 0.010 0.000 0.209 137 Q C 1.428 177.367 176.000 -0.101 0.000 0.961 137 Q CA 0.233 55.834 55.803 -0.336 0.000 0.945 137 Q CB 0.212 28.704 28.738 -0.411 0.000 1.012 137 Q HN 0.675 nan 8.270 nan 0.000 0.515 138 E N 0.352 120.502 120.200 -0.083 0.000 2.268 138 E HA -0.069 4.287 4.350 0.010 0.000 0.195 138 E C -0.085 176.540 176.600 0.042 0.000 0.995 138 E CA 0.248 56.638 56.400 -0.017 0.000 0.836 138 E CB 0.148 29.838 29.700 -0.017 0.000 0.763 138 E HN 0.322 nan 8.360 nan 0.000 0.491 139 L N 2.175 123.462 121.223 0.107 0.000 2.361 139 L HA 0.007 4.353 4.340 0.010 0.000 0.278 139 L C 0.585 177.525 176.870 0.117 0.000 1.113 139 L CA -0.307 54.620 54.840 0.146 0.000 0.849 139 L CB 0.498 42.712 42.059 0.257 0.000 1.155 139 L HN 0.084 nan 8.230 nan 0.000 0.452 140 D N 0.419 120.856 120.400 0.061 0.000 2.433 140 D HA 0.155 4.801 4.640 0.010 0.000 0.211 140 D C 1.174 177.478 176.300 0.008 0.000 1.114 140 D CA 0.431 54.449 54.000 0.031 0.000 0.837 140 D CB 0.879 41.692 40.800 0.022 0.000 0.984 140 D HN 0.641 nan 8.370 nan 0.000 0.505 141 G N 0.199 109.004 108.800 0.007 0.000 2.179 141 G HA2 -0.305 3.661 3.960 0.010 0.000 0.220 141 G HA3 -0.305 3.661 3.960 0.010 0.000 0.220 141 G C 1.063 175.960 174.900 -0.005 0.000 0.990 141 G CA 0.495 45.587 45.100 -0.015 0.000 0.646 141 G HN 0.715 nan 8.290 nan 0.000 0.517 142 S N -0.390 115.314 115.700 0.007 0.000 2.556 142 S HA 0.404 4.880 4.470 0.010 0.000 0.216 142 S C 0.487 175.097 174.600 0.017 0.000 0.970 142 S CA 0.637 58.843 58.200 0.010 0.000 0.912 142 S CB 0.479 63.685 63.200 0.011 0.000 0.790 142 S HN 0.447 nan 8.310 nan 0.000 0.504 143 E N 2.176 122.390 120.200 0.023 0.000 2.360 143 E HA 0.320 4.677 4.350 0.010 0.000 0.269 143 E C 1.147 177.763 176.600 0.027 0.000 1.022 143 E CA 0.422 56.840 56.400 0.031 0.000 0.887 143 E CB 1.088 30.814 29.700 0.042 0.000 0.990 143 E HN 0.447 nan 8.360 nan 0.000 0.426 144 T N -1.674 112.899 114.554 0.033 0.000 3.000 144 T HA 0.205 4.561 4.350 0.010 0.000 0.248 144 T C 0.454 175.179 174.700 0.042 0.000 1.034 144 T CA -0.181 61.939 62.100 0.033 0.000 1.060 144 T CB 0.359 69.250 68.868 0.038 0.000 0.983 144 T HN 0.155 nan 8.240 nan 0.000 0.482 145 V N 1.912 121.856 119.914 0.051 0.000 2.577 145 V HA 0.711 4.837 4.120 0.010 0.000 0.303 145 V C -1.005 175.127 176.094 0.063 0.000 1.042 145 V CA -0.835 61.503 62.300 0.063 0.000 0.872 145 V CB 2.015 33.886 31.823 0.081 0.000 0.998 145 V HN 0.260 nan 8.190 nan 0.000 0.423 146 V N 2.781 122.733 119.914 0.065 0.000 2.925 146 V HA 0.628 4.754 4.120 0.010 0.000 0.311 146 V C -0.165 175.975 176.094 0.077 0.000 1.104 146 V CA -0.546 61.795 62.300 0.069 0.000 0.954 146 V CB 2.461 34.327 31.823 0.070 0.000 1.022 146 V HN 0.854 nan 8.190 nan 0.000 0.427 147 S N 1.910 117.660 115.700 0.083 0.000 2.489 147 S HA 0.564 5.040 4.470 0.010 0.000 0.291 147 S C 0.944 175.608 174.600 0.107 0.000 1.151 147 S CA 0.188 58.446 58.200 0.097 0.000 1.082 147 S CB 1.434 64.690 63.200 0.093 0.000 1.019 147 S HN 1.146 nan 8.310 nan 0.000 0.492 148 G N 2.641 111.517 108.800 0.128 0.000 3.262 148 G HA2 0.500 4.466 3.960 0.010 0.000 0.228 148 G HA3 0.500 4.466 3.960 0.010 0.000 0.228 148 G C 0.804 175.846 174.900 0.238 0.000 1.197 148 G CA 0.354 45.538 45.100 0.140 0.000 0.819 148 G HN 1.600 nan 8.290 nan 0.000 0.531 149 A N -0.424 122.514 122.820 0.197 0.000 6.219 149 A HA 0.071 4.397 4.320 0.010 0.000 0.263 149 A C 0.910 178.612 177.584 0.196 0.000 2.100 149 A CA 0.912 53.051 52.037 0.171 0.000 0.709 149 A CB -1.592 17.489 19.000 0.136 0.000 1.081 149 A HN 1.996 nan 8.150 nan 0.000 0.372 150 S N -1.901 113.831 115.700 0.054 0.000 2.739 150 S HA 0.558 5.034 4.470 0.010 0.000 0.306 150 S C 1.421 175.841 174.600 -0.299 0.000 1.115 150 S CA 0.289 58.363 58.200 -0.209 0.000 0.985 150 S CB 0.957 64.084 63.200 -0.121 0.000 1.133 150 S HN 2.408 nan 8.310 nan 0.000 0.541 151 C N -0.219 118.770 119.300 -0.519 0.000 2.432 151 C HA 0.021 4.487 4.460 0.010 0.000 0.277 151 C C 2.533 177.484 174.990 -0.065 0.000 1.249 151 C CA 1.300 60.223 59.018 -0.158 0.000 1.725 151 C CB -2.255 25.496 27.740 0.019 0.000 2.028 151 C HN 0.890 nan 8.230 nan 0.000 0.477 152 T N 1.475 116.002 114.554 -0.044 0.000 2.777 152 T HA -0.110 4.246 4.350 0.010 0.000 0.266 152 T C 1.864 176.427 174.700 -0.229 0.000 1.040 152 T CA 2.315 64.282 62.100 -0.223 0.000 1.141 152 T CB -0.696 68.205 68.868 0.055 0.000 0.868 152 T HN 0.710 nan 8.240 nan 0.000 0.444 153 T N 2.529 117.021 114.554 -0.104 0.000 2.788 153 T HA -0.104 4.252 4.350 0.010 0.000 0.268 153 T C 1.972 176.630 174.700 -0.070 0.000 1.044 153 T CA 0.886 62.946 62.100 -0.066 0.000 1.139 153 T CB -0.339 68.523 68.868 -0.011 0.000 0.867 153 T HN 0.404 nan 8.240 nan 0.000 0.454 154 N N 1.236 119.915 118.700 -0.035 0.000 2.166 154 N HA -0.099 4.647 4.740 0.010 0.000 0.186 154 N C 2.245 177.696 175.510 -0.098 0.000 1.019 154 N CA 1.596 54.649 53.050 0.006 0.000 0.856 154 N CB -0.201 38.384 38.487 0.162 0.000 0.993 154 N HN 0.533 nan 8.380 nan 0.000 0.426 155 S N 0.542 116.059 115.700 -0.305 0.000 2.428 155 S HA -0.063 4.414 4.470 0.010 0.000 0.230 155 S C 1.905 176.379 174.600 -0.209 0.000 1.014 155 S CA 0.435 58.415 58.200 -0.367 0.000 0.957 155 S CB -0.159 62.419 63.200 -1.036 0.000 0.784 155 S HN 0.198 nan 8.310 nan 0.000 0.499 156 L N 1.446 122.550 121.223 -0.199 0.000 2.221 156 L HA 0.506 4.852 4.340 0.010 0.000 0.202 156 L C 2.590 179.381 176.870 -0.133 0.000 1.074 156 L CA 1.258 56.018 54.840 -0.133 0.000 0.795 156 L CB -1.189 40.806 42.059 -0.108 0.000 0.960 156 L HN 0.267 nan 8.230 nan 0.000 0.458 157 A N 1.252 123.991 122.820 -0.136 0.000 1.873 157 A HA -0.108 4.218 4.320 0.010 0.000 0.218 157 A C -0.110 177.343 177.584 -0.219 0.000 1.193 157 A CA 2.153 54.109 52.037 -0.135 0.000 0.629 157 A CB -2.236 16.707 19.000 -0.095 0.000 0.826 157 A HN 0.502 nan 8.150 nan 0.000 0.447 158 P HA -0.039 nan 4.420 nan 0.000 0.221 158 P C 1.546 178.449 177.300 -0.662 0.000 1.150 158 P CA 1.192 63.925 63.100 -0.612 0.000 0.800 158 P CB -0.183 30.880 31.700 -1.061 0.000 0.787 159 V N 1.142 120.763 119.914 -0.488 0.000 2.307 159 V HA -0.188 3.939 4.120 0.010 0.000 0.245 159 V C 2.837 178.900 176.094 -0.050 0.000 1.045 159 V CA 2.290 64.514 62.300 -0.127 0.000 1.024 159 V CB -1.751 30.124 31.823 0.088 0.000 0.651 159 V HN 0.095 nan 8.190 nan 0.000 0.449 160 A N -0.161 122.619 122.820 -0.068 0.000 1.969 160 A HA -0.241 4.085 4.320 0.010 0.000 0.218 160 A C 2.312 179.877 177.584 -0.032 0.000 1.169 160 A CA 2.078 54.097 52.037 -0.030 0.000 0.635 160 A CB -0.461 18.517 19.000 -0.036 0.000 0.810 160 A HN 0.547 nan 8.150 nan 0.000 0.445 161 K N -0.331 120.024 120.400 -0.076 0.000 2.097 161 K HA -0.068 4.258 4.320 0.010 0.000 0.205 161 K C 1.685 178.263 176.600 -0.036 0.000 1.050 161 K CA 1.526 57.773 56.287 -0.067 0.000 0.938 161 K CB -0.196 32.243 32.500 -0.102 0.000 0.718 161 K HN 0.212 nan 8.250 nan 0.000 0.442 162 V N 1.469 121.368 119.914 -0.025 0.000 2.379 162 V HA -0.208 3.918 4.120 0.010 0.000 0.245 162 V C 2.241 178.402 176.094 0.111 0.000 1.044 162 V CA 1.418 63.734 62.300 0.027 0.000 1.036 162 V CB -0.319 31.541 31.823 0.063 0.000 0.664 162 V HN 0.310 nan 8.190 nan 0.000 0.453 163 L N 0.280 121.597 121.223 0.157 0.000 2.017 163 L HA -0.212 4.134 4.340 0.010 0.000 0.208 163 L C 2.418 179.421 176.870 0.222 0.000 1.073 163 L CA 2.209 57.214 54.840 0.275 0.000 0.745 163 L CB -0.674 41.468 42.059 0.137 0.000 0.894 163 L HN 0.424 nan 8.230 nan 0.000 0.432 164 N N -0.288 118.467 118.700 0.092 0.000 2.171 164 N HA -0.179 4.567 4.740 0.010 0.000 0.184 164 N C 1.491 177.007 175.510 0.010 0.000 1.021 164 N CA 1.251 54.331 53.050 0.050 0.000 0.854 164 N CB 0.065 38.562 38.487 0.016 0.000 0.994 164 N HN 0.148 nan 8.380 nan 0.000 0.426 165 D N -0.258 120.128 120.400 -0.023 0.000 2.144 165 D HA -0.081 4.565 4.640 0.010 0.000 0.200 165 D C 0.940 177.158 176.300 -0.138 0.000 0.978 165 D CA 1.030 54.988 54.000 -0.069 0.000 0.833 165 D CB -0.210 40.546 40.800 -0.074 0.000 0.961 165 D HN 0.355 nan 8.370 nan 0.000 0.470 166 D N -1.561 118.705 120.400 -0.224 0.000 2.262 166 D HA 0.048 4.694 4.640 0.010 0.000 0.212 166 D C 1.098 176.955 176.300 -0.738 0.000 0.964 166 D CA 0.539 54.194 54.000 -0.574 0.000 0.875 166 D CB 0.150 40.390 40.800 -0.932 0.000 0.996 166 D HN 0.209 nan 8.370 nan 0.000 0.497 167 F N -0.742 119.199 119.950 -0.014 0.000 2.789 167 F HA 0.384 4.917 4.527 0.010 0.000 0.320 167 F C 0.938 176.733 175.800 -0.008 0.000 1.079 167 F CA 0.042 58.036 58.000 -0.009 0.000 1.205 167 F CB 0.677 39.675 39.000 -0.004 0.000 1.046 167 F HN -0.117 nan 8.300 nan 0.000 0.586 168 G N 2.496 111.372 108.800 0.126 0.000 3.450 168 G HA2 -0.149 3.817 3.960 0.010 0.000 0.668 168 G HA3 -0.149 3.817 3.960 0.010 0.000 0.668 168 G C -1.078 173.874 174.900 0.086 0.000 0.941 168 G CA -0.831 44.315 45.100 0.076 0.000 0.766 168 G HN 0.220 nan 8.290 nan 0.000 0.451 169 L N 4.180 125.439 121.223 0.060 0.000 2.281 169 L HA 0.596 4.942 4.340 0.010 0.000 0.285 169 L C 1.274 178.160 176.870 0.028 0.000 1.074 169 L CA 0.060 54.927 54.840 0.045 0.000 0.817 169 L CB 1.507 43.586 42.059 0.034 0.000 1.168 169 L HN 0.458 nan 8.230 nan 0.000 0.434 170 V N 3.990 123.918 119.914 0.024 0.000 2.331 170 V HA 0.097 4.223 4.120 0.010 0.000 0.242 170 V C 0.554 176.654 176.094 0.009 0.000 1.034 170 V CA 1.440 63.749 62.300 0.015 0.000 1.027 170 V CB -0.600 31.232 31.823 0.013 0.000 0.667 170 V HN 0.975 nan 8.190 nan 0.000 0.457 171 E N -1.661 118.543 120.200 0.007 0.000 2.398 171 E HA 0.539 4.895 4.350 0.010 0.000 0.280 171 E C -0.739 175.861 176.600 0.001 0.000 1.122 171 E CA -0.381 56.021 56.400 0.003 0.000 0.873 171 E CB 1.378 31.079 29.700 0.002 0.000 1.294 171 E HN 0.250 nan 8.360 nan 0.000 0.435 172 G N 0.706 109.505 108.800 -0.001 0.000 2.655 172 G HA2 0.502 4.468 3.960 0.010 0.000 0.296 172 G HA3 0.502 4.468 3.960 0.010 0.000 0.296 172 G C -1.655 173.242 174.900 -0.005 0.000 1.485 172 G CA -0.873 44.225 45.100 -0.003 0.000 0.869 172 G HN 0.374 nan 8.290 nan 0.000 0.540 173 L N 1.522 122.741 121.223 -0.007 0.000 2.342 173 L HA 0.738 5.084 4.340 0.010 0.000 0.271 173 L C 0.104 176.968 176.870 -0.009 0.000 1.008 173 L CA -0.883 53.952 54.840 -0.007 0.000 0.818 173 L CB 2.356 44.411 42.059 -0.008 0.000 1.296 173 L HN 0.474 nan 8.230 nan 0.000 0.427 174 M N 1.388 120.983 119.600 -0.007 0.000 2.465 174 M HA 0.516 5.002 4.480 0.010 0.000 0.316 174 M C -1.408 174.890 176.300 -0.003 0.000 1.121 174 M CA -0.204 55.092 55.300 -0.007 0.000 0.934 174 M CB 2.275 34.871 32.600 -0.006 0.000 1.692 174 M HN 0.516 nan 8.290 nan 0.000 0.444 175 T N 1.819 116.370 114.554 -0.004 0.000 2.881 175 T HA 0.279 4.635 4.350 0.010 0.000 0.291 175 T C -0.779 173.933 174.700 0.021 0.000 0.990 175 T CA -0.402 61.702 62.100 0.006 0.000 0.976 175 T CB 1.508 70.374 68.868 -0.004 0.000 0.970 175 T HN 0.683 nan 8.240 nan 0.000 0.438 176 T N 3.801 118.392 114.554 0.063 0.000 2.733 176 T HA 0.493 4.850 4.350 0.010 0.000 0.294 176 T C 0.001 174.766 174.700 0.109 0.000 0.956 176 T CA -0.628 61.542 62.100 0.117 0.000 0.987 176 T CB -0.479 68.536 68.868 0.246 0.000 0.920 176 T HN 0.354 nan 8.240 nan 0.000 0.470 177 I N 7.069 127.665 120.570 0.044 0.000 2.406 177 I HA 0.262 4.438 4.170 0.010 0.000 0.293 177 I C 0.625 176.771 176.117 0.048 0.000 1.101 177 I CA -0.038 61.284 61.300 0.036 0.000 1.334 177 I CB 0.023 38.013 38.000 -0.016 0.000 1.421 177 I HN 0.568 nan 8.210 nan 0.000 0.513 178 H N 5.987 125.049 119.070 -0.014 0.000 2.600 178 H HA 0.682 5.248 4.556 0.016 0.000 0.357 178 H C -0.618 174.691 175.328 -0.031 0.000 1.106 178 H CA -0.991 55.035 56.048 -0.037 0.000 1.193 178 H CB 1.918 31.685 29.762 0.009 0.000 1.594 178 H HN 0.633 nan 8.280 nan 0.000 0.526 179 A N 4.228 127.068 122.820 0.034 0.000 2.483 179 A HA 0.181 4.508 4.320 0.010 0.000 0.238 179 A C -0.420 177.281 177.584 0.194 0.000 1.070 179 A CA -0.205 51.842 52.037 0.016 0.000 0.770 179 A CB -0.511 18.375 19.000 -0.191 0.000 1.008 179 A HN 0.664 nan 8.150 nan 0.000 0.497 180 Y N 0.786 121.152 120.300 0.109 0.000 2.480 180 Y HA 0.468 5.023 4.550 0.008 0.000 0.338 180 Y C 0.699 176.648 175.900 0.082 0.000 1.220 180 Y CA -0.250 57.896 58.100 0.077 0.000 1.430 180 Y CB -0.090 38.394 38.460 0.041 0.000 1.311 180 Y HN 0.729 nan 8.280 nan 0.000 0.575 181 T N -1.050 113.638 114.554 0.223 0.000 2.927 181 T HA 0.527 4.883 4.350 0.010 0.000 0.286 181 T C 1.080 175.888 174.700 0.180 0.000 1.040 181 T CA -0.556 61.629 62.100 0.142 0.000 1.010 181 T CB 1.323 70.245 68.868 0.089 0.000 1.177 181 T HN 0.912 nan 8.240 nan 0.000 0.546 182 G N 0.098 108.972 108.800 0.125 0.000 2.559 182 G HA2 -0.062 3.905 3.960 0.010 0.000 0.216 182 G HA3 -0.062 3.905 3.960 0.010 0.000 0.216 182 G C 0.999 175.964 174.900 0.108 0.000 1.126 182 G CA 0.716 45.889 45.100 0.120 0.000 0.778 182 G HN 0.938 nan 8.290 nan 0.000 0.543 183 D N -0.345 120.120 120.400 0.107 0.000 2.350 183 D HA 0.003 4.649 4.640 0.010 0.000 0.213 183 D C 0.865 177.295 176.300 0.217 0.000 1.031 183 D CA -0.083 53.995 54.000 0.129 0.000 0.861 183 D CB -0.021 40.845 40.800 0.112 0.000 0.926 183 D HN 0.278 nan 8.370 nan 0.000 0.520 184 Q N 0.385 120.282 119.800 0.161 0.000 2.368 184 Q HA 0.193 4.540 4.340 0.010 0.000 0.237 184 Q C -0.259 175.811 176.000 0.116 0.000 0.987 184 Q CA -0.377 55.504 55.803 0.130 0.000 0.896 184 Q CB 0.732 29.523 28.738 0.088 0.000 1.241 184 Q HN 0.033 nan 8.270 nan 0.000 0.485 185 N N -0.030 118.725 118.700 0.091 0.000 2.524 185 N HA 0.114 4.861 4.740 0.010 0.000 0.283 185 N C 0.384 175.888 175.510 -0.011 0.000 1.142 185 N CA -0.009 53.076 53.050 0.058 0.000 0.984 185 N CB 1.346 39.878 38.487 0.074 0.000 1.155 185 N HN 0.481 nan 8.380 nan 0.000 0.467 186 T N 0.459 115.006 114.554 -0.012 0.000 2.737 186 T HA -0.040 4.317 4.350 0.010 0.000 0.265 186 T C 0.450 175.121 174.700 -0.049 0.000 1.038 186 T CA 1.244 63.318 62.100 -0.044 0.000 1.144 186 T CB 0.077 68.935 68.868 -0.016 0.000 0.866 186 T HN 0.379 nan 8.240 nan 0.000 0.434 187 Q N 1.185 120.972 119.800 -0.022 0.000 2.387 187 Q HA 0.292 4.639 4.340 0.010 0.000 0.273 187 Q C -1.246 174.749 176.000 -0.007 0.000 1.089 187 Q CA -0.709 55.083 55.803 -0.019 0.000 0.824 187 Q CB 1.386 30.117 28.738 -0.011 0.000 1.367 187 Q HN 0.196 nan 8.270 nan 0.000 0.443 188 D N 1.612 122.006 120.400 -0.010 0.000 2.793 188 D HA 0.191 4.837 4.640 0.010 0.000 0.230 188 D C -0.617 175.690 176.300 0.011 0.000 1.139 188 D CA 0.969 54.968 54.000 -0.001 0.000 0.838 188 D CB 0.157 40.954 40.800 -0.005 0.000 1.149 188 D HN 0.563 nan 8.370 nan 0.000 0.526 189 A N 3.799 126.634 122.820 0.026 0.000 2.605 189 A HA 0.555 4.882 4.320 0.010 0.000 0.294 189 A C -2.826 174.791 177.584 0.055 0.000 1.062 189 A CA -1.431 50.626 52.037 0.033 0.000 0.682 189 A CB 1.256 20.275 19.000 0.031 0.000 1.278 189 A HN 0.201 nan 8.150 nan 0.000 0.410 190 P HA 0.010 nan 4.420 nan 0.000 0.260 190 P C -0.601 176.752 177.300 0.089 0.000 1.172 190 P CA 0.732 63.867 63.100 0.059 0.000 0.760 190 P CB 0.038 31.757 31.700 0.032 0.000 0.773 191 H N 3.810 122.886 119.070 0.010 0.000 2.481 191 H HA 0.149 4.706 4.556 0.002 0.000 0.339 191 H C 1.455 176.795 175.328 0.020 0.000 1.131 191 H CA -0.522 55.535 56.048 0.014 0.000 1.301 191 H CB 1.126 30.893 29.762 0.009 0.000 1.476 191 H HN 0.402 nan 8.280 nan 0.000 0.529 192 R N 3.329 123.575 120.500 -0.422 0.000 2.081 192 R HA -0.099 4.248 4.340 0.010 0.000 0.235 192 R C 0.592 176.853 176.300 -0.066 0.000 1.131 192 R CA 1.429 57.400 56.100 -0.215 0.000 0.960 192 R CB 0.048 30.201 30.300 -0.246 0.000 0.856 192 R HN 0.533 nan 8.270 nan 0.000 0.436 193 K N -0.650 119.751 120.400 0.001 0.000 2.417 193 K HA 0.144 4.470 4.320 0.010 0.000 0.196 193 K C 0.541 177.249 176.600 0.180 0.000 1.023 193 K CA 0.477 56.847 56.287 0.139 0.000 1.122 193 K CB 0.734 33.340 32.500 0.176 0.000 0.850 193 K HN 0.556 nan 8.250 nan 0.000 0.521 194 G N 2.312 111.241 108.800 0.215 0.000 2.143 194 G HA2 -0.240 3.727 3.960 0.010 0.000 0.249 194 G HA3 -0.240 3.727 3.960 0.010 0.000 0.249 194 G C -0.436 174.519 174.900 0.091 0.000 0.981 194 G CA 0.092 45.268 45.100 0.126 0.000 0.665 194 G HN 0.397 nan 8.290 nan 0.000 0.528 195 D N 0.468 120.923 120.400 0.091 0.000 2.352 195 D HA 0.326 4.972 4.640 0.010 0.000 0.245 195 D C 1.501 177.736 176.300 -0.107 0.000 1.224 195 D CA -0.279 53.676 54.000 -0.075 0.000 0.879 195 D CB 0.501 41.167 40.800 -0.223 0.000 1.057 195 D HN 0.328 nan 8.370 nan 0.000 0.491 196 K N 2.300 122.669 120.400 -0.051 0.000 2.442 196 K HA -0.070 4.256 4.320 0.010 0.000 0.198 196 K C 1.698 178.263 176.600 -0.059 0.000 1.044 196 K CA 0.890 57.155 56.287 -0.037 0.000 0.948 196 K CB 0.489 32.978 32.500 -0.019 0.000 0.762 196 K HN 0.306 nan 8.250 nan 0.000 0.472 197 R N -0.427 120.016 120.500 -0.094 0.000 2.123 197 R HA 0.151 4.498 4.340 0.010 0.000 0.209 197 R C 1.855 178.074 176.300 -0.135 0.000 1.078 197 R CA 0.277 56.322 56.100 -0.092 0.000 1.028 197 R CB 0.171 30.425 30.300 -0.076 0.000 0.939 197 R HN -0.006 nan 8.270 nan 0.000 0.463 198 R N 0.565 120.916 120.500 -0.248 0.000 2.328 198 R HA 0.039 4.385 4.340 0.010 0.000 0.207 198 R C 1.727 177.870 176.300 -0.261 0.000 1.056 198 R CA 0.783 56.675 56.100 -0.347 0.000 1.016 198 R CB 0.011 29.922 30.300 -0.648 0.000 0.872 198 R HN 0.157 nan 8.270 nan 0.000 0.471 199 A N 0.990 123.716 122.820 -0.158 0.000 2.119 199 A HA -0.013 4.313 4.320 0.010 0.000 0.217 199 A C 0.702 178.292 177.584 0.010 0.000 1.153 199 A CA 0.560 52.605 52.037 0.015 0.000 0.692 199 A CB 0.091 19.112 19.000 0.035 0.000 0.799 199 A HN 0.004 nan 8.150 nan 0.000 0.458 200 R N -0.362 120.121 120.500 -0.028 0.000 2.457 200 R HA 0.508 4.854 4.340 0.010 0.000 0.284 200 R C 0.186 176.462 176.300 -0.040 0.000 1.024 200 R CA -0.004 56.079 56.100 -0.028 0.000 1.025 200 R CB 0.277 30.556 30.300 -0.035 0.000 1.063 200 R HN 0.198 nan 8.270 nan 0.000 0.493 201 A N 2.056 124.849 122.820 -0.045 0.000 2.547 201 A HA 0.053 4.380 4.320 0.010 0.000 0.269 201 A C 1.510 179.023 177.584 -0.118 0.000 1.041 201 A CA 0.877 52.870 52.037 -0.073 0.000 0.855 201 A CB -0.407 18.556 19.000 -0.062 0.000 0.934 201 A HN 0.854 nan 8.150 nan 0.000 0.521 202 A N 3.099 125.811 122.820 -0.179 0.000 1.948 202 A HA 0.093 4.419 4.320 0.010 0.000 0.220 202 A C 2.023 179.371 177.584 -0.394 0.000 1.177 202 A CA 2.095 53.963 52.037 -0.281 0.000 0.636 202 A CB -0.309 18.440 19.000 -0.417 0.000 0.815 202 A HN 1.872 nan 8.150 nan 0.000 0.449 203 A N -1.453 121.112 122.820 -0.425 0.000 2.423 203 A HA 0.367 4.693 4.320 0.010 0.000 0.246 203 A C 0.939 178.444 177.584 -0.131 0.000 1.278 203 A CA 0.182 52.007 52.037 -0.353 0.000 0.903 203 A CB 0.173 18.945 19.000 -0.380 0.000 0.997 203 A HN 0.302 nan 8.150 nan 0.000 0.510 204 E N -0.212 119.926 120.200 -0.103 0.000 2.676 204 E HA 0.154 4.510 4.350 0.010 0.000 0.222 204 E C -0.960 175.620 176.600 -0.033 0.000 0.968 204 E CA 0.043 56.412 56.400 -0.052 0.000 1.090 204 E CB 0.189 29.860 29.700 -0.048 0.000 1.066 204 E HN 0.684 nan 8.360 nan 0.000 0.496 205 N N 0.118 118.798 118.700 -0.032 0.000 2.329 205 N HA 0.431 5.177 4.740 0.010 0.000 0.282 205 N C -0.917 174.595 175.510 0.003 0.000 1.198 205 N CA -0.588 52.453 53.050 -0.016 0.000 0.790 205 N CB 2.244 40.717 38.487 -0.024 0.000 1.579 205 N HN -0.152 nan 8.380 nan 0.000 0.475 206 I N 1.887 122.461 120.570 0.007 0.000 2.352 206 I HA 0.314 4.490 4.170 0.010 0.000 0.290 206 I C -0.515 175.604 176.117 0.003 0.000 1.036 206 I CA -0.057 61.251 61.300 0.014 0.000 1.336 206 I CB 0.331 38.339 38.000 0.013 0.000 1.407 206 I HN 0.319 nan 8.210 nan 0.000 0.497 207 I N 8.672 129.244 120.570 0.004 0.000 2.448 207 I HA 0.316 4.493 4.170 0.010 0.000 0.281 207 I C -2.398 173.709 176.117 -0.015 0.000 1.027 207 I CA -2.083 59.209 61.300 -0.012 0.000 1.111 207 I CB 1.551 39.538 38.000 -0.022 0.000 1.236 207 I HN 0.245 nan 8.210 nan 0.000 0.452 208 P HA 0.156 nan 4.420 nan 0.000 0.266 208 P C -0.851 176.427 177.300 -0.036 0.000 1.195 208 P CA 0.127 63.215 63.100 -0.021 0.000 0.768 208 P CB 0.560 32.249 31.700 -0.019 0.000 0.838 209 N N -0.617 118.060 118.700 -0.039 0.000 3.179 209 N HA 0.363 5.109 4.740 0.010 0.000 0.250 209 N C -1.226 174.255 175.510 -0.048 0.000 1.507 209 N CA -0.557 52.460 53.050 -0.055 0.000 0.883 209 N CB 0.939 39.377 38.487 -0.082 0.000 1.435 209 N HN 0.311 nan 8.380 nan 0.000 0.532 210 S N -0.908 114.761 115.700 -0.052 0.000 2.603 210 S HA 0.521 4.997 4.470 0.010 0.000 0.268 210 S C -0.071 174.499 174.600 -0.049 0.000 1.317 210 S CA -0.403 57.773 58.200 -0.040 0.000 1.012 210 S CB 1.329 64.508 63.200 -0.034 0.000 0.926 210 S HN 0.507 nan 8.310 nan 0.000 0.539 211 T N -0.259 114.279 114.554 -0.028 0.000 2.863 211 T HA 0.572 4.928 4.350 0.010 0.000 0.285 211 T C 1.265 175.957 174.700 -0.014 0.000 1.009 211 T CA -0.176 61.913 62.100 -0.019 0.000 0.989 211 T CB 0.957 69.835 68.868 0.015 0.000 1.004 211 T HN 0.804 nan 8.240 nan 0.000 0.455 212 G N 1.792 110.583 108.800 -0.016 0.000 2.509 212 G HA2 0.078 4.044 3.960 0.010 0.000 0.218 212 G HA3 0.078 4.044 3.960 0.010 0.000 0.218 212 G C 1.554 176.450 174.900 -0.008 0.000 1.124 212 G CA 0.767 45.859 45.100 -0.013 0.000 0.776 212 G HN 0.984 nan 8.290 nan 0.000 0.547 213 A N 0.876 123.692 122.820 -0.007 0.000 2.014 213 A HA 0.396 4.722 4.320 0.010 0.000 0.218 213 A C 2.694 180.272 177.584 -0.010 0.000 1.163 213 A CA 1.781 53.810 52.037 -0.014 0.000 0.652 213 A CB -0.409 18.578 19.000 -0.022 0.000 0.808 213 A HN 0.596 nan 8.150 nan 0.000 0.449 214 A N 0.183 122.999 122.820 -0.006 0.000 1.968 214 A HA -0.065 4.261 4.320 0.010 0.000 0.217 214 A C 1.949 179.531 177.584 -0.003 0.000 1.169 214 A CA 1.488 53.521 52.037 -0.006 0.000 0.638 214 A CB -0.270 18.727 19.000 -0.005 0.000 0.812 214 A HN 0.536 nan 8.150 nan 0.000 0.446 215 K N -0.715 119.684 120.400 -0.001 0.000 2.426 215 K HA 0.336 4.662 4.320 0.010 0.000 0.193 215 K C 1.370 177.974 176.600 0.006 0.000 1.028 215 K CA 0.616 56.904 56.287 0.003 0.000 1.047 215 K CB 0.190 32.694 32.500 0.005 0.000 0.821 215 K HN 0.388 nan 8.250 nan 0.000 0.513 216 A N 0.419 123.241 122.820 0.004 0.000 2.141 216 A HA 0.124 4.450 4.320 0.010 0.000 0.201 216 A C 1.751 179.337 177.584 0.004 0.000 1.344 216 A CA -0.202 51.840 52.037 0.009 0.000 0.971 216 A CB 0.000 19.009 19.000 0.015 0.000 1.035 216 A HN 0.149 nan 8.150 nan 0.000 0.480 217 I N 0.980 121.546 120.570 -0.006 0.000 2.163 217 I HA -0.122 4.054 4.170 0.010 0.000 0.243 217 I C 2.238 178.348 176.117 -0.012 0.000 1.085 217 I CA 2.027 63.319 61.300 -0.014 0.000 1.347 217 I CB -0.475 37.512 38.000 -0.022 0.000 1.044 217 I HN 0.214 nan 8.210 nan 0.000 0.408 218 G N 0.011 108.807 108.800 -0.007 0.000 2.432 218 G HA2 -0.248 3.719 3.960 0.010 0.000 0.219 218 G HA3 -0.248 3.719 3.960 0.010 0.000 0.219 218 G C 1.716 176.614 174.900 -0.004 0.000 1.135 218 G CA 0.699 45.795 45.100 -0.006 0.000 0.767 218 G HN 0.419 nan 8.290 nan 0.000 0.550 219 K N -0.179 120.222 120.400 0.001 0.000 2.365 219 K HA 0.106 4.432 4.320 0.010 0.000 0.199 219 K C 2.186 178.788 176.600 0.003 0.000 1.045 219 K CA 0.437 56.728 56.287 0.006 0.000 0.962 219 K CB 0.208 32.717 32.500 0.015 0.000 0.759 219 K HN 0.278 nan 8.250 nan 0.000 0.469 220 V N 0.874 120.787 119.914 -0.003 0.000 2.672 220 V HA 0.058 4.184 4.120 0.010 0.000 0.242 220 V C 0.905 176.983 176.094 -0.025 0.000 1.059 220 V CA 0.706 63.000 62.300 -0.009 0.000 1.081 220 V CB 0.215 32.033 31.823 -0.008 0.000 0.752 220 V HN 0.139 nan 8.190 nan 0.000 0.472 221 I N 1.063 121.617 120.570 -0.026 0.000 2.555 221 I HA 0.259 4.435 4.170 0.010 0.000 0.275 221 I C -2.005 174.098 176.117 -0.022 0.000 1.082 221 I CA -1.584 59.697 61.300 -0.032 0.000 1.167 221 I CB 1.673 39.651 38.000 -0.038 0.000 1.312 221 I HN 0.099 nan 8.210 nan 0.000 0.493 222 P HA -0.215 nan 4.420 nan 0.000 0.216 222 P C 1.336 178.628 177.300 -0.013 0.000 1.150 222 P CA 1.181 64.272 63.100 -0.014 0.000 0.837 222 P CB 0.105 31.797 31.700 -0.013 0.000 0.786 223 E N 0.807 120.997 120.200 -0.017 0.000 2.472 223 E HA -0.124 4.232 4.350 0.010 0.000 0.200 223 E C 1.311 177.904 176.600 -0.011 0.000 1.046 223 E CA 0.865 57.256 56.400 -0.014 0.000 0.871 223 E CB -0.833 28.857 29.700 -0.018 0.000 0.806 223 E HN 0.433 nan 8.360 nan 0.000 0.533 224 I N -1.743 118.820 120.570 -0.011 0.000 3.936 224 I HA 0.321 4.497 4.170 0.010 0.000 0.330 224 I C -0.000 176.113 176.117 -0.007 0.000 1.509 224 I CA -0.854 60.442 61.300 -0.008 0.000 1.126 224 I CB 0.209 38.204 38.000 -0.008 0.000 1.115 224 I HN -0.329 nan 8.210 nan 0.000 0.424 225 D N 2.531 122.927 120.400 -0.007 0.000 2.525 225 D HA 0.222 4.869 4.640 0.010 0.000 0.235 225 D C 1.579 177.878 176.300 -0.003 0.000 1.137 225 D CA 2.050 56.047 54.000 -0.005 0.000 0.868 225 D CB 0.938 41.736 40.800 -0.003 0.000 1.180 225 D HN 0.562 nan 8.370 nan 0.000 0.465 226 G N 3.608 112.407 108.800 -0.002 0.000 2.212 226 G HA2 -0.385 3.581 3.960 0.010 0.000 0.266 226 G HA3 -0.385 3.581 3.960 0.010 0.000 0.266 226 G C 1.174 176.073 174.900 -0.002 0.000 0.978 226 G CA 0.795 45.895 45.100 -0.001 0.000 0.632 226 G HN 0.592 nan 8.290 nan 0.000 0.537 227 K N -0.609 119.790 120.400 -0.002 0.000 2.361 227 K HA 0.401 4.727 4.320 0.010 0.000 0.196 227 K C 0.946 177.545 176.600 -0.002 0.000 1.039 227 K CA 0.335 56.621 56.287 -0.001 0.000 1.001 227 K CB 0.244 32.744 32.500 0.000 0.000 0.795 227 K HN 0.406 nan 8.250 nan 0.000 0.495 228 L N 0.242 121.463 121.223 -0.004 0.000 2.341 228 L HA 0.426 4.772 4.340 0.010 0.000 0.267 228 L C -0.816 176.051 176.870 -0.005 0.000 1.009 228 L CA -0.947 53.890 54.840 -0.005 0.000 0.819 228 L CB 1.787 43.842 42.059 -0.008 0.000 1.323 228 L HN -0.101 nan 8.230 nan 0.000 0.425 229 D N -0.579 119.818 120.400 -0.005 0.000 2.665 229 D HA 0.789 5.435 4.640 0.010 0.000 0.287 229 D C -0.742 175.555 176.300 -0.005 0.000 1.266 229 D CA 0.520 54.517 54.000 -0.005 0.000 0.830 229 D CB 2.449 43.247 40.800 -0.004 0.000 1.356 229 D HN 0.787 nan 8.370 nan 0.000 0.437 230 G N -1.532 107.266 108.800 -0.004 0.000 2.362 230 G HA2 0.564 4.530 3.960 0.010 0.000 0.288 230 G HA3 0.564 4.530 3.960 0.010 0.000 0.288 230 G C -0.566 174.333 174.900 -0.002 0.000 1.305 230 G CA 0.199 45.298 45.100 -0.003 0.000 0.910 230 G HN 0.946 nan 8.290 nan 0.000 0.518 231 G N -1.535 107.266 108.800 0.002 0.000 2.772 231 G HA2 1.003 4.969 3.960 0.010 0.000 0.284 231 G HA3 1.003 4.969 3.960 0.010 0.000 0.284 231 G C -0.803 174.106 174.900 0.014 0.000 1.217 231 G CA 0.725 45.826 45.100 0.001 0.000 0.831 231 G HN 2.177 nan 8.290 nan 0.000 0.523 232 A N -0.873 121.950 122.820 0.005 0.000 2.454 232 A HA 0.789 5.115 4.320 0.010 0.000 0.302 232 A C -1.291 176.301 177.584 0.013 0.000 1.079 232 A CA -0.524 51.526 52.037 0.022 0.000 0.731 232 A CB 2.029 21.020 19.000 -0.015 0.000 1.299 232 A HN 0.329 nan 8.150 nan 0.000 0.413 233 Q N 1.949 121.772 119.800 0.037 0.000 2.381 233 Q HA 0.302 4.649 4.340 0.010 0.000 0.263 233 Q C -0.861 175.174 176.000 0.059 0.000 1.030 233 Q CA -0.587 55.234 55.803 0.030 0.000 0.772 233 Q CB 1.589 30.342 28.738 0.025 0.000 1.232 233 Q HN 0.619 nan 8.270 nan 0.000 0.476 234 R N 1.351 121.876 120.500 0.042 0.000 2.401 234 R HA 0.324 4.670 4.340 0.010 0.000 0.299 234 R C 0.401 176.759 176.300 0.097 0.000 1.064 234 R CA -0.127 56.023 56.100 0.083 0.000 1.000 234 R CB 0.232 30.560 30.300 0.047 0.000 0.973 234 R HN 0.441 nan 8.270 nan 0.000 0.438 235 V N 0.420 120.417 119.914 0.139 0.000 3.074 235 V HA 0.538 4.665 4.120 0.010 0.000 0.314 235 V C -2.431 173.796 176.094 0.222 0.000 1.117 235 V CA -2.643 59.735 62.300 0.129 0.000 1.014 235 V CB 2.556 34.432 31.823 0.089 0.000 1.057 235 V HN 0.418 nan 8.190 nan 0.000 0.438 236 P HA 0.189 nan 4.420 nan 0.000 0.249 236 P C -0.225 177.244 177.300 0.281 0.000 1.686 236 P CA 0.357 63.622 63.100 0.275 0.000 0.873 236 P CB -0.453 31.317 31.700 0.118 0.000 1.828 237 V N -3.759 116.275 119.914 0.201 0.000 2.715 237 V HA 0.777 4.904 4.120 0.010 0.000 0.310 237 V C 1.043 176.959 176.094 -0.298 0.000 1.054 237 V CA -0.730 61.588 62.300 0.030 0.000 0.928 237 V CB 1.657 33.474 31.823 -0.009 0.000 1.007 237 V HN -0.025 nan 8.190 nan 0.000 0.437 238 A N 2.484 125.079 122.820 -0.374 0.000 2.072 238 A HA 0.453 4.779 4.320 0.010 0.000 0.216 238 A C 1.108 178.428 177.584 -0.439 0.000 1.156 238 A CA 1.248 52.860 52.037 -0.707 0.000 0.701 238 A CB -0.104 18.706 19.000 -0.316 0.000 0.816 238 A HN 1.142 nan 8.150 nan 0.000 0.458 239 T N -2.342 112.054 114.554 -0.264 0.000 2.830 239 T HA 0.528 4.885 4.350 0.010 0.000 0.322 239 T C -0.887 173.715 174.700 -0.163 0.000 1.501 239 T CA 0.596 62.576 62.100 -0.199 0.000 1.036 239 T CB 1.286 70.069 68.868 -0.140 0.000 1.379 239 T HN 1.840 nan 8.240 nan 0.000 0.493 240 G N 1.950 110.637 108.800 -0.188 0.000 3.444 240 G HA2 0.283 4.250 3.960 0.010 0.000 0.685 240 G HA3 0.283 4.250 3.960 0.010 0.000 0.685 240 G C -0.690 174.079 174.900 -0.219 0.000 1.145 240 G CA -0.137 44.871 45.100 -0.152 0.000 0.973 240 G HN 0.851 nan 8.290 nan 0.000 0.525 241 S N 0.047 115.521 115.700 -0.377 0.000 2.661 241 S HA 0.872 5.348 4.470 0.010 0.000 0.285 241 S C -0.952 173.462 174.600 -0.310 0.000 1.138 241 S CA -0.778 57.090 58.200 -0.553 0.000 0.855 241 S CB 2.127 64.548 63.200 -1.299 0.000 1.136 241 S HN 1.625 nan 8.310 nan 0.000 0.484 242 L N 1.636 122.734 121.223 -0.208 0.000 2.438 242 L HA 0.599 4.945 4.340 0.010 0.000 0.270 242 L C -0.978 175.876 176.870 -0.026 0.000 0.972 242 L CA 0.158 54.849 54.840 -0.249 0.000 0.831 242 L CB 1.933 43.564 42.059 -0.714 0.000 1.273 242 L HN 0.643 nan 8.230 nan 0.000 0.405 243 T N 3.925 118.511 114.554 0.054 0.000 2.749 243 T HA 0.423 4.779 4.350 0.010 0.000 0.287 243 T C -0.547 174.102 174.700 -0.085 0.000 0.970 243 T CA -0.336 61.776 62.100 0.020 0.000 0.980 243 T CB 0.631 69.500 68.868 0.002 0.000 0.924 243 T HN 0.536 nan 8.240 nan 0.000 0.456 244 E N 2.322 122.477 120.200 -0.075 0.000 2.151 244 E HA 0.448 4.804 4.350 0.010 0.000 0.275 244 E C -1.077 175.498 176.600 -0.042 0.000 0.936 244 E CA -0.854 55.496 56.400 -0.084 0.000 0.777 244 E CB 1.715 31.360 29.700 -0.091 0.000 1.108 244 E HN 0.234 nan 8.360 nan 0.000 0.401 245 L N 2.679 123.883 121.223 -0.031 0.000 2.333 245 L HA 0.403 4.750 4.340 0.010 0.000 0.280 245 L C -0.908 175.954 176.870 -0.012 0.000 1.004 245 L CA -0.133 54.700 54.840 -0.012 0.000 0.820 245 L CB 2.020 44.082 42.059 0.006 0.000 1.247 245 L HN 0.342 nan 8.230 nan 0.000 0.416 246 T N 5.224 119.770 114.554 -0.014 0.000 2.809 246 T HA 0.634 4.991 4.350 0.010 0.000 0.296 246 T C -0.599 174.094 174.700 -0.012 0.000 1.015 246 T CA -0.406 61.684 62.100 -0.015 0.000 0.954 246 T CB 0.973 69.830 68.868 -0.018 0.000 0.950 246 T HN 0.545 nan 8.240 nan 0.000 0.450 247 V N 1.220 121.125 119.914 -0.014 0.000 2.864 247 V HA 0.878 5.004 4.120 0.010 0.000 0.314 247 V C -0.506 175.578 176.094 -0.016 0.000 1.073 247 V CA -0.978 61.315 62.300 -0.012 0.000 0.956 247 V CB 1.924 33.742 31.823 -0.007 0.000 1.023 247 V HN 0.504 nan 8.190 nan 0.000 0.435 248 V N 4.681 124.590 119.914 -0.008 0.000 2.398 248 V HA 0.521 4.647 4.120 0.010 0.000 0.286 248 V C 0.046 176.142 176.094 0.003 0.000 1.026 248 V CA -0.316 61.980 62.300 -0.006 0.000 0.868 248 V CB 1.100 32.922 31.823 -0.002 0.000 0.982 248 V HN 0.802 nan 8.190 nan 0.000 0.443 249 L N 3.184 124.408 121.223 0.003 0.000 2.332 249 L HA 0.531 4.877 4.340 0.010 0.000 0.269 249 L C 1.262 178.159 176.870 0.045 0.000 1.016 249 L CA -0.529 54.330 54.840 0.033 0.000 0.809 249 L CB 1.549 43.623 42.059 0.026 0.000 1.280 249 L HN 0.569 nan 8.230 nan 0.000 0.447 250 E N 0.410 120.651 120.200 0.068 0.000 2.028 250 E HA -0.108 4.248 4.350 0.010 0.000 0.190 250 E C 0.473 177.110 176.600 0.063 0.000 0.984 250 E CA 0.845 57.278 56.400 0.055 0.000 0.800 250 E CB 0.161 29.892 29.700 0.051 0.000 0.758 250 E HN 0.353 nan 8.360 nan 0.000 0.448 251 K N 1.252 121.714 120.400 0.103 0.000 2.401 251 K HA -0.043 4.283 4.320 0.010 0.000 0.278 251 K C 0.362 177.011 176.600 0.081 0.000 1.018 251 K CA 0.430 56.784 56.287 0.112 0.000 0.981 251 K CB 0.588 33.211 32.500 0.204 0.000 0.933 251 K HN -0.013 nan 8.250 nan 0.000 0.477 252 Q N 2.615 122.447 119.800 0.054 0.000 2.093 252 Q HA 0.058 4.404 4.340 0.010 0.000 0.217 252 Q C -0.907 175.106 176.000 0.022 0.000 0.785 252 Q CA 0.022 55.842 55.803 0.028 0.000 1.038 252 Q CB 0.939 29.689 28.738 0.020 0.000 1.190 252 Q HN 0.606 nan 8.270 nan 0.000 0.468 253 D N 0.702 121.123 120.400 0.035 0.000 3.008 253 D HA 0.162 4.808 4.640 0.010 0.000 0.312 253 D C -0.305 176.016 176.300 0.036 0.000 1.361 253 D CA -0.020 53.997 54.000 0.029 0.000 0.858 253 D CB 0.872 41.690 40.800 0.030 0.000 1.098 253 D HN -0.119 nan 8.370 nan 0.000 0.482 254 V N 0.830 120.753 119.914 0.015 0.000 2.732 254 V HA 0.412 4.538 4.120 0.010 0.000 0.297 254 V C 0.961 177.040 176.094 -0.025 0.000 1.060 254 V CA -0.074 62.219 62.300 -0.012 0.000 1.038 254 V CB 1.642 33.378 31.823 -0.145 0.000 1.003 254 V HN 0.385 nan 8.190 nan 0.000 0.481 255 T N 0.506 115.053 114.554 -0.013 0.000 2.916 255 T HA 0.475 4.832 4.350 0.010 0.000 0.292 255 T C 0.831 175.527 174.700 -0.006 0.000 1.064 255 T CA -0.533 61.566 62.100 -0.002 0.000 1.011 255 T CB 1.579 70.462 68.868 0.025 0.000 1.152 255 T HN 0.105 nan 8.240 nan 0.000 0.510 256 V N 1.418 121.339 119.914 0.012 0.000 2.282 256 V HA -0.175 3.951 4.120 0.010 0.000 0.249 256 V C 2.642 178.778 176.094 0.071 0.000 1.057 256 V CA 2.364 64.687 62.300 0.037 0.000 1.032 256 V CB -1.032 30.815 31.823 0.040 0.000 0.645 256 V HN 0.941 nan 8.190 nan 0.000 0.447 257 E N -0.372 119.868 120.200 0.067 0.000 2.106 257 E HA -0.217 4.140 4.350 0.010 0.000 0.192 257 E C 2.228 178.881 176.600 0.087 0.000 0.984 257 E CA 1.063 57.511 56.400 0.080 0.000 0.806 257 E CB -0.302 29.435 29.700 0.062 0.000 0.750 257 E HN 0.637 nan 8.360 nan 0.000 0.458 258 Q N -0.013 119.842 119.800 0.090 0.000 2.084 258 Q HA -0.131 4.215 4.340 0.010 0.000 0.202 258 Q C 2.198 178.322 176.000 0.206 0.000 0.978 258 Q CA 1.482 57.377 55.803 0.153 0.000 0.844 258 Q CB -0.009 28.850 28.738 0.201 0.000 0.898 258 Q HN 0.179 nan 8.270 nan 0.000 0.426 259 V N 1.416 121.386 119.914 0.094 0.000 2.307 259 V HA -0.253 3.873 4.120 0.010 0.000 0.245 259 V C 1.777 177.917 176.094 0.076 0.000 1.045 259 V CA 1.705 64.033 62.300 0.047 0.000 1.024 259 V CB -0.603 31.184 31.823 -0.061 0.000 0.651 259 V HN 0.379 nan 8.190 nan 0.000 0.449 260 N N 0.256 119.041 118.700 0.142 0.000 2.043 260 N HA -0.215 4.531 4.740 0.010 0.000 0.193 260 N C 1.921 177.471 175.510 0.065 0.000 1.037 260 N CA 1.824 55.008 53.050 0.223 0.000 0.851 260 N CB -0.391 38.294 38.487 0.330 0.000 1.027 260 N HN 0.607 nan 8.380 nan 0.000 0.422 261 E N 0.313 120.532 120.200 0.032 0.000 2.085 261 E HA -0.121 4.235 4.350 0.010 0.000 0.194 261 E C 1.766 178.307 176.600 -0.098 0.000 0.994 261 E CA 1.160 57.523 56.400 -0.062 0.000 0.801 261 E CB -0.050 29.642 29.700 -0.013 0.000 0.743 261 E HN 0.380 nan 8.360 nan 0.000 0.453 262 A N 0.525 123.334 122.820 -0.018 0.000 1.930 262 A HA -0.178 4.148 4.320 0.010 0.000 0.217 262 A C 2.099 179.637 177.584 -0.078 0.000 1.175 262 A CA 1.334 53.359 52.037 -0.020 0.000 0.627 262 A CB -0.317 18.742 19.000 0.099 0.000 0.815 262 A HN 0.232 nan 8.150 nan 0.000 0.443 263 M N -0.303 119.191 119.600 -0.177 0.000 2.086 263 M HA -0.122 4.364 4.480 0.010 0.000 0.261 263 M C 2.099 178.216 176.300 -0.305 0.000 1.067 263 M CA 1.990 57.122 55.300 -0.280 0.000 1.116 263 M CB -1.216 30.845 32.600 -0.899 0.000 1.348 263 M HN 0.552 nan 8.290 nan 0.000 0.407 264 K N 0.580 120.702 120.400 -0.464 0.000 2.103 264 K HA -0.161 4.165 4.320 0.010 0.000 0.207 264 K C 1.561 177.945 176.600 -0.360 0.000 1.048 264 K CA 1.746 57.612 56.287 -0.702 0.000 0.930 264 K CB -0.090 31.748 32.500 -1.103 0.000 0.716 264 K HN 0.436 nan 8.250 nan 0.000 0.444 265 N N -0.302 118.259 118.700 -0.231 0.000 2.309 265 N HA -0.110 4.637 4.740 0.010 0.000 0.182 265 N C 1.338 176.808 175.510 -0.067 0.000 1.018 265 N CA 0.735 53.707 53.050 -0.129 0.000 0.876 265 N CB -0.001 38.427 38.487 -0.098 0.000 0.972 265 N HN 0.226 nan 8.380 nan 0.000 0.434 266 A N 0.845 123.648 122.820 -0.028 0.000 2.251 266 A HA 0.072 4.399 4.320 0.010 0.000 0.209 266 A C 0.898 178.570 177.584 0.147 0.000 1.187 266 A CA -0.213 51.880 52.037 0.093 0.000 0.823 266 A CB -0.186 18.939 19.000 0.208 0.000 0.846 266 A HN 0.291 nan 8.150 nan 0.000 0.486 267 S N 1.389 117.068 115.700 -0.034 0.000 2.562 267 S HA 0.414 4.890 4.470 0.010 0.000 0.281 267 S C -0.059 174.573 174.600 0.053 0.000 1.333 267 S CA 0.094 58.239 58.200 -0.091 0.000 1.052 267 S CB 0.500 63.561 63.200 -0.232 0.000 0.884 267 S HN 0.739 nan 8.310 nan 0.000 0.506 268 N N 0.633 119.414 118.700 0.135 0.000 3.526 268 N HA 0.200 4.946 4.740 0.010 0.000 0.328 268 N C 0.225 175.910 175.510 0.292 0.000 1.601 268 N CA -0.448 52.715 53.050 0.188 0.000 0.834 268 N CB -0.204 38.392 38.487 0.182 0.000 1.983 268 N HN 0.540 nan 8.380 nan 0.000 0.579 269 E N -0.381 119.982 120.200 0.271 0.000 2.160 269 E HA -0.084 4.272 4.350 0.010 0.000 0.195 269 E C 0.764 177.598 176.600 0.391 0.000 0.991 269 E CA 1.899 58.469 56.400 0.282 0.000 0.810 269 E CB -0.288 29.513 29.700 0.168 0.000 0.742 269 E HN 0.441 nan 8.360 nan 0.000 0.466 270 S N -0.582 115.348 115.700 0.384 0.000 2.503 270 S HA 0.121 4.598 4.470 0.010 0.000 0.217 270 S C -0.290 174.596 174.600 0.477 0.000 0.999 270 S CA -0.119 58.317 58.200 0.393 0.000 0.914 270 S CB 0.154 63.555 63.200 0.335 0.000 0.782 270 S HN 0.234 nan 8.310 nan 0.000 0.520 271 F N 2.282 122.349 119.950 0.195 0.000 2.646 271 F HA 0.639 5.173 4.527 0.011 0.000 0.364 271 F C 0.202 175.902 175.800 -0.167 0.000 1.137 271 F CA -1.624 56.402 58.000 0.043 0.000 1.085 271 F CB 0.295 39.328 39.000 0.055 0.000 1.331 271 F HN -0.009 nan 8.300 nan 0.000 0.472 272 G N 3.462 111.840 108.800 -0.702 0.000 2.504 272 G HA2 0.355 4.321 3.960 0.010 0.000 0.288 272 G HA3 0.355 4.321 3.960 0.010 0.000 0.288 272 G C -2.229 172.323 174.900 -0.581 0.000 1.182 272 G CA -0.406 43.988 45.100 -1.176 0.000 0.894 272 G HN 0.597 nan 8.290 nan 0.000 0.521 273 Y N -0.378 119.646 120.300 -0.459 0.000 2.406 273 Y HA 0.622 5.178 4.550 0.010 0.000 0.340 273 Y C -0.297 175.554 175.900 -0.082 0.000 0.975 273 Y CA -0.728 57.239 58.100 -0.222 0.000 1.056 273 Y CB 2.553 40.888 38.460 -0.208 0.000 1.210 273 Y HN 0.686 nan 8.280 nan 0.000 0.448 274 T N 4.483 118.716 114.554 -0.534 0.000 2.912 274 T HA 0.336 4.692 4.350 0.010 0.000 0.299 274 T C -0.368 174.044 174.700 -0.481 0.000 1.052 274 T CA -0.492 61.393 62.100 -0.358 0.000 0.996 274 T CB 1.366 70.145 68.868 -0.148 0.000 1.070 274 T HN 0.868 nan 8.240 nan 0.000 0.465 275 E N 1.819 121.872 120.200 -0.245 0.000 2.548 275 E HA 0.162 4.518 4.350 0.010 0.000 0.206 275 E C -0.641 175.919 176.600 -0.067 0.000 1.005 275 E CA -0.335 55.981 56.400 -0.140 0.000 0.951 275 E CB 0.525 30.209 29.700 -0.027 0.000 1.035 275 E HN 0.523 nan 8.360 nan 0.000 0.470 276 D N 1.655 122.014 120.400 -0.068 0.000 2.264 276 D HA 0.069 4.715 4.640 0.010 0.000 0.249 276 D C -0.020 176.254 176.300 -0.042 0.000 1.070 276 D CA -0.061 53.911 54.000 -0.047 0.000 0.912 276 D CB 0.968 41.738 40.800 -0.051 0.000 1.193 276 D HN -0.009 nan 8.370 nan 0.000 0.427 277 E N 1.529 121.711 120.200 -0.030 0.000 1.979 277 E HA 0.159 4.515 4.350 0.010 0.000 0.285 277 E C 0.333 176.907 176.600 -0.043 0.000 1.188 277 E CA -0.174 56.220 56.400 -0.011 0.000 1.214 277 E CB -0.224 29.474 29.700 -0.003 0.000 1.210 277 E HN 0.419 nan 8.360 nan 0.000 0.477 278 I N -1.453 119.061 120.570 -0.093 0.000 3.156 278 I HA 0.459 4.635 4.170 0.010 0.000 0.306 278 I C 0.364 176.300 176.117 -0.301 0.000 1.048 278 I CA -0.989 60.170 61.300 -0.235 0.000 1.207 278 I CB 0.835 38.605 38.000 -0.383 0.000 1.456 278 I HN -0.037 nan 8.210 nan 0.000 0.616 279 V N -0.339 119.304 119.914 -0.452 0.000 3.156 279 V HA 0.462 4.589 4.120 0.010 0.000 0.311 279 V C 1.168 176.792 176.094 -0.784 0.000 1.208 279 V CA 0.028 62.055 62.300 -0.455 0.000 1.063 279 V CB 0.863 32.602 31.823 -0.140 0.000 1.098 279 V HN 1.043 nan 8.190 nan 0.000 0.452 280 S N 1.032 116.448 115.700 -0.475 0.000 2.368 280 S HA -0.252 4.224 4.470 0.010 0.000 0.226 280 S C 1.979 176.431 174.600 -0.246 0.000 1.044 280 S CA 2.437 60.474 58.200 -0.273 0.000 1.062 280 S CB -1.422 61.824 63.200 0.077 0.000 0.931 280 S HN 1.991 nan 8.310 nan 0.000 0.440 281 S N 2.048 117.642 115.700 -0.176 0.000 2.440 281 S HA -0.153 4.323 4.470 0.010 0.000 0.238 281 S C 1.271 175.775 174.600 -0.161 0.000 1.010 281 S CA 1.260 59.378 58.200 -0.136 0.000 0.972 281 S CB -0.769 62.374 63.200 -0.095 0.000 0.774 281 S HN 0.562 nan 8.310 nan 0.000 0.501 282 D N 1.504 121.759 120.400 -0.241 0.000 2.348 282 D HA -0.003 4.643 4.640 0.010 0.000 0.216 282 D C 1.837 178.015 176.300 -0.204 0.000 0.970 282 D CA 1.143 55.006 54.000 -0.229 0.000 0.889 282 D CB 0.069 40.693 40.800 -0.292 0.000 0.912 282 D HN 0.628 nan 8.370 nan 0.000 0.524 283 V N -2.077 117.707 119.914 -0.216 0.000 3.621 283 V HA 0.159 4.286 4.120 0.010 0.000 0.285 283 V C 0.731 176.795 176.094 -0.050 0.000 1.346 283 V CA -0.340 61.897 62.300 -0.105 0.000 1.104 283 V CB -0.082 31.706 31.823 -0.058 0.000 0.913 283 V HN -0.243 nan 8.190 nan 0.000 0.432 284 V N 3.115 122.985 119.914 -0.072 0.000 2.493 284 V HA 0.501 4.628 4.120 0.010 0.000 0.292 284 V C 1.721 177.796 176.094 -0.031 0.000 1.016 284 V CA 1.470 63.739 62.300 -0.051 0.000 1.097 284 V CB -0.319 31.469 31.823 -0.059 0.000 0.947 284 V HN 0.970 nan 8.190 nan 0.000 0.479 285 G N 4.130 112.922 108.800 -0.014 0.000 2.176 285 G HA2 -0.277 3.689 3.960 0.010 0.000 0.253 285 G HA3 -0.277 3.689 3.960 0.010 0.000 0.253 285 G C 0.206 175.101 174.900 -0.008 0.000 0.979 285 G CA 0.298 45.393 45.100 -0.008 0.000 0.641 285 G HN 0.919 nan 8.290 nan 0.000 0.530 286 M N 0.669 120.273 119.600 0.008 0.000 2.240 286 M HA 0.603 5.089 4.480 0.010 0.000 0.333 286 M C 1.349 177.654 176.300 0.008 0.000 1.110 286 M CA 0.987 56.290 55.300 0.005 0.000 1.173 286 M CB 1.078 33.721 32.600 0.072 0.000 1.458 286 M HN 0.452 nan 8.290 nan 0.000 0.458 287 T N -0.975 113.530 114.554 -0.082 0.000 3.054 287 T HA 0.271 4.627 4.350 0.010 0.000 0.255 287 T C -0.010 174.675 174.700 -0.026 0.000 1.035 287 T CA -0.366 61.693 62.100 -0.068 0.000 0.941 287 T CB -0.563 68.236 68.868 -0.115 0.000 1.026 287 T HN 0.681 nan 8.240 nan 0.000 0.533 288 Y N 1.258 121.616 120.300 0.098 0.000 2.497 288 Y HA 0.421 4.976 4.550 0.010 0.000 0.334 288 Y C 2.022 178.024 175.900 0.171 0.000 1.199 288 Y CA -0.334 57.853 58.100 0.144 0.000 1.425 288 Y CB 0.655 39.219 38.460 0.173 0.000 1.291 288 Y HN 0.177 nan 8.280 nan 0.000 0.562 289 G N 0.911 109.926 108.800 0.359 0.000 2.422 289 G HA2 -0.076 3.890 3.960 0.010 0.000 0.218 289 G HA3 -0.076 3.890 3.960 0.010 0.000 0.218 289 G C 0.229 175.302 174.900 0.288 0.000 1.140 289 G CA 0.784 46.049 45.100 0.276 0.000 0.775 289 G HN 0.459 nan 8.290 nan 0.000 0.545 290 S N -1.363 114.553 115.700 0.358 0.000 2.536 290 S HA 0.558 5.034 4.470 0.010 0.000 0.271 290 S C -2.055 172.789 174.600 0.407 0.000 1.134 290 S CA -0.666 57.755 58.200 0.368 0.000 0.897 290 S CB 1.615 65.000 63.200 0.308 0.000 1.094 290 S HN 0.315 nan 8.310 nan 0.000 0.473 291 L N 4.984 126.419 121.223 0.354 0.000 2.377 291 L HA 0.633 4.979 4.340 0.010 0.000 0.270 291 L C -1.130 175.886 176.870 0.244 0.000 0.991 291 L CA -0.444 54.514 54.840 0.195 0.000 0.851 291 L CB 0.830 43.008 42.059 0.198 0.000 1.218 291 L HN 0.699 nan 8.230 nan 0.000 0.420 292 F N 4.251 124.214 119.950 0.022 0.000 2.538 292 F HA 0.305 4.838 4.527 0.010 0.000 0.371 292 F C 0.252 176.006 175.800 -0.077 0.000 1.087 292 F CA 0.245 58.265 58.000 0.033 0.000 1.250 292 F CB 0.487 39.486 39.000 -0.001 0.000 1.110 292 F HN 0.603 nan 8.300 nan 0.000 0.570 293 D N 5.145 125.118 120.400 -0.710 0.000 2.441 293 D HA 0.350 4.997 4.640 0.010 0.000 0.231 293 D C 0.445 176.377 176.300 -0.614 0.000 1.073 293 D CA -0.170 53.571 54.000 -0.432 0.000 0.850 293 D CB 1.621 42.373 40.800 -0.081 0.000 1.062 293 D HN 0.651 nan 8.370 nan 0.000 0.524 294 A N 2.739 125.333 122.820 -0.377 0.000 2.066 294 A HA -0.091 4.235 4.320 0.010 0.000 0.218 294 A C 1.942 179.482 177.584 -0.074 0.000 1.157 294 A CA 1.637 53.613 52.037 -0.101 0.000 0.670 294 A CB -0.635 18.376 19.000 0.019 0.000 0.804 294 A HN 0.643 nan 8.150 nan 0.000 0.453 295 T N -2.755 111.738 114.554 -0.101 0.000 3.051 295 T HA -0.100 4.256 4.350 0.010 0.000 0.269 295 T C 1.405 176.070 174.700 -0.059 0.000 1.127 295 T CA 1.523 63.593 62.100 -0.049 0.000 1.107 295 T CB -0.246 68.606 68.868 -0.025 0.000 0.898 295 T HN 0.592 nan 8.240 nan 0.000 0.517 296 Q N 0.596 120.324 119.800 -0.120 0.000 2.247 296 Q HA 0.170 4.516 4.340 0.010 0.000 0.211 296 Q C -0.179 175.754 176.000 -0.112 0.000 0.861 296 Q CA -0.163 55.566 55.803 -0.125 0.000 0.949 296 Q CB 0.723 29.349 28.738 -0.188 0.000 1.115 296 Q HN 0.423 nan 8.270 nan 0.000 0.507 297 T N 1.977 116.485 114.554 -0.076 0.000 2.888 297 T HA 0.199 4.555 4.350 0.010 0.000 0.301 297 T C 0.037 174.735 174.700 -0.003 0.000 1.001 297 T CA 0.376 62.474 62.100 -0.003 0.000 1.147 297 T CB 0.596 69.527 68.868 0.105 0.000 0.931 297 T HN 0.075 nan 8.240 nan 0.000 0.541 298 R N 1.745 122.239 120.500 -0.010 0.000 2.744 298 R HA 0.684 5.030 4.340 0.010 0.000 0.279 298 R C -1.505 174.784 176.300 -0.018 0.000 0.977 298 R CA -0.809 55.282 56.100 -0.014 0.000 0.906 298 R CB 2.341 32.628 30.300 -0.022 0.000 1.197 298 R HN 0.373 nan 8.270 nan 0.000 0.463 299 V N 3.232 123.135 119.914 -0.018 0.000 2.577 299 V HA 0.427 4.553 4.120 0.010 0.000 0.303 299 V C -0.760 175.323 176.094 -0.019 0.000 1.042 299 V CA -0.828 61.456 62.300 -0.025 0.000 0.872 299 V CB 1.827 33.632 31.823 -0.030 0.000 0.998 299 V HN 0.697 nan 8.190 nan 0.000 0.423 300 M N 4.596 124.184 119.600 -0.020 0.000 2.243 300 M HA 0.726 5.212 4.480 0.010 0.000 0.324 300 M C -0.787 175.505 176.300 -0.013 0.000 1.031 300 M CA 0.248 55.539 55.300 -0.014 0.000 0.949 300 M CB 1.842 34.433 32.600 -0.014 0.000 1.615 300 M HN 0.533 nan 8.290 nan 0.000 0.430 301 S N 3.647 119.341 115.700 -0.009 0.000 2.594 301 S HA 0.828 5.304 4.470 0.010 0.000 0.296 301 S C -1.386 173.211 174.600 -0.004 0.000 1.124 301 S CA -0.770 57.426 58.200 -0.007 0.000 1.011 301 S CB 1.794 64.991 63.200 -0.005 0.000 1.016 301 S HN 0.577 nan 8.310 nan 0.000 0.485 302 V N 3.130 123.042 119.914 -0.003 0.000 2.419 302 V HA 0.674 4.800 4.120 0.010 0.000 0.287 302 V C 0.932 177.025 176.094 -0.001 0.000 1.017 302 V CA 0.278 62.577 62.300 -0.002 0.000 0.844 302 V CB 0.545 32.367 31.823 -0.003 0.000 1.011 302 V HN 1.234 nan 8.190 nan 0.000 0.429 303 G N 5.345 114.145 108.800 0.000 0.000 2.629 303 G HA2 -0.319 3.647 3.960 0.010 0.000 0.313 303 G HA3 -0.319 3.647 3.960 0.010 0.000 0.313 303 G C 0.364 175.265 174.900 0.002 0.000 1.217 303 G CA 0.874 45.975 45.100 0.001 0.000 0.994 303 G HN 0.670 nan 8.290 nan 0.000 0.549 304 D N 1.846 122.248 120.400 0.003 0.000 2.328 304 D HA 0.232 4.879 4.640 0.010 0.000 0.226 304 D C 1.234 177.535 176.300 0.003 0.000 1.066 304 D CA 0.420 54.422 54.000 0.004 0.000 0.861 304 D CB 0.131 40.934 40.800 0.005 0.000 0.912 304 D HN 0.407 nan 8.370 nan 0.000 0.521 305 R N 0.766 121.266 120.500 0.001 0.000 2.393 305 R HA 0.420 4.766 4.340 0.010 0.000 0.315 305 R C -0.267 176.030 176.300 -0.005 0.000 0.952 305 R CA -0.484 55.615 56.100 -0.001 0.000 0.842 305 R CB 1.802 32.101 30.300 -0.001 0.000 1.163 305 R HN -0.002 nan 8.270 nan 0.000 0.450 306 Q N 2.796 122.591 119.800 -0.008 0.000 2.337 306 Q HA 0.444 4.790 4.340 0.010 0.000 0.266 306 Q C -0.872 175.117 176.000 -0.019 0.000 1.023 306 Q CA -0.741 55.053 55.803 -0.015 0.000 0.829 306 Q CB 2.735 31.460 28.738 -0.022 0.000 1.306 306 Q HN 0.341 nan 8.270 nan 0.000 0.449 307 L N 2.548 123.758 121.223 -0.022 0.000 2.322 307 L HA 0.558 4.904 4.340 0.010 0.000 0.281 307 L C -0.909 175.941 176.870 -0.034 0.000 1.014 307 L CA -0.914 53.911 54.840 -0.025 0.000 0.815 307 L CB 1.768 43.816 42.059 -0.019 0.000 1.247 307 L HN 0.341 nan 8.230 nan 0.000 0.421 308 V N 4.180 124.068 119.914 -0.043 0.000 2.459 308 V HA 0.403 4.529 4.120 0.010 0.000 0.295 308 V C -0.186 175.887 176.094 -0.034 0.000 1.029 308 V CA -0.733 61.535 62.300 -0.054 0.000 0.874 308 V CB 1.960 33.722 31.823 -0.101 0.000 0.985 308 V HN 0.608 nan 8.190 nan 0.000 0.438 309 K N 4.099 124.484 120.400 -0.025 0.000 2.292 309 K HA 0.809 5.135 4.320 0.010 0.000 0.257 309 K C -1.112 175.483 176.600 -0.007 0.000 0.940 309 K CA -0.477 55.798 56.287 -0.020 0.000 0.811 309 K CB 2.055 34.536 32.500 -0.032 0.000 1.120 309 K HN 0.621 nan 8.250 nan 0.000 0.428 310 V N -0.500 119.415 119.914 0.002 0.000 3.102 310 V HA 0.975 5.101 4.120 0.010 0.000 0.312 310 V C -1.262 174.776 176.094 -0.093 0.000 1.135 310 V CA -0.956 61.349 62.300 0.008 0.000 1.022 310 V CB 1.614 33.583 31.823 0.243 0.000 1.056 310 V HN 0.865 nan 8.190 nan 0.000 0.436 311 A N 1.323 123.991 122.820 -0.253 0.000 2.455 311 A HA 1.027 5.353 4.320 0.010 0.000 0.300 311 A C -0.388 176.969 177.584 -0.378 0.000 1.040 311 A CA -0.194 51.653 52.037 -0.317 0.000 0.697 311 A CB 1.633 20.392 19.000 -0.402 0.000 1.265 311 A HN 2.482 nan 8.150 nan 0.000 0.407 312 A N 1.349 124.035 122.820 -0.224 0.000 2.359 312 A HA 0.683 5.009 4.320 0.010 0.000 0.303 312 A C -1.097 176.482 177.584 -0.008 0.000 1.066 312 A CA -0.464 51.541 52.037 -0.053 0.000 0.730 312 A CB 0.435 19.539 19.000 0.175 0.000 1.211 312 A HN 0.830 nan 8.150 nan 0.000 0.439 313 W N 1.115 122.496 121.300 0.135 0.000 2.161 313 W HA 0.546 5.213 4.660 0.011 0.000 0.344 313 W C -0.076 176.671 176.519 0.379 0.000 1.262 313 W CA 0.742 58.197 57.345 0.183 0.000 1.270 313 W CB 0.642 30.139 29.460 0.062 0.000 1.126 313 W HN 0.699 nan 8.180 nan 0.000 0.598 314 Y N -1.000 119.477 120.300 0.295 0.000 2.521 314 Y HA 0.251 4.806 4.550 0.008 0.000 0.328 314 Y C -1.202 174.777 175.900 0.132 0.000 1.151 314 Y CA -2.454 55.765 58.100 0.198 0.000 1.054 314 Y CB 0.350 38.895 38.460 0.142 0.000 1.338 314 Y HN 0.310 nan 8.280 nan 0.000 0.453 315 D N 2.570 123.060 120.400 0.151 0.000 2.374 315 D HA 0.081 4.727 4.640 0.010 0.000 0.240 315 D C 0.660 176.993 176.300 0.056 0.000 1.229 315 D CA 0.202 54.212 54.000 0.018 0.000 0.895 315 D CB 0.262 41.086 40.800 0.040 0.000 1.046 315 D HN 0.810 nan 8.370 nan 0.000 0.498 316 N N 2.843 121.460 118.700 -0.139 0.000 2.334 316 N HA -0.225 4.521 4.740 0.010 0.000 0.187 316 N C 1.000 176.575 175.510 0.109 0.000 1.016 316 N CA 1.172 54.220 53.050 -0.004 0.000 0.879 316 N CB 0.092 38.427 38.487 -0.253 0.000 0.965 316 N HN 0.501 nan 8.380 nan 0.000 0.438 317 E N -0.279 119.958 120.200 0.062 0.000 2.021 317 E HA -0.024 4.332 4.350 0.010 0.000 0.191 317 E C 1.677 178.353 176.600 0.128 0.000 0.971 317 E CA 0.927 57.383 56.400 0.095 0.000 0.825 317 E CB -0.123 29.594 29.700 0.029 0.000 0.788 317 E HN 0.228 nan 8.360 nan 0.000 0.460 318 M N 0.761 120.410 119.600 0.082 0.000 2.319 318 M HA -0.022 4.464 4.480 0.010 0.000 0.265 318 M C 1.981 178.338 176.300 0.095 0.000 1.068 318 M CA 1.274 56.615 55.300 0.068 0.000 1.118 318 M CB 0.117 32.738 32.600 0.035 0.000 1.395 318 M HN -0.089 nan 8.290 nan 0.000 0.435 319 S N -0.717 115.078 115.700 0.159 0.000 2.356 319 S HA -0.159 4.317 4.470 0.010 0.000 0.223 319 S C 1.746 176.472 174.600 0.210 0.000 1.032 319 S CA 1.389 59.713 58.200 0.207 0.000 1.005 319 S CB -0.678 62.707 63.200 0.308 0.000 0.867 319 S HN 0.652 nan 8.310 nan 0.000 0.449 320 Y N 2.682 123.056 120.300 0.122 0.000 2.163 320 Y HA -0.137 4.421 4.550 0.014 0.000 0.288 320 Y C 2.556 178.493 175.900 0.062 0.000 1.136 320 Y CA 1.656 59.818 58.100 0.102 0.000 1.147 320 Y CB -1.085 37.444 38.460 0.115 0.000 0.987 320 Y HN 0.174 nan 8.280 nan 0.000 0.509 321 T N 0.804 115.338 114.554 -0.034 0.000 2.708 321 T HA -0.193 4.163 4.350 0.010 0.000 0.266 321 T C 2.155 176.770 174.700 -0.141 0.000 1.037 321 T CA 1.627 63.650 62.100 -0.129 0.000 1.146 321 T CB -0.871 67.986 68.868 -0.019 0.000 0.865 321 T HN 0.458 nan 8.240 nan 0.000 0.435 322 A N 1.421 124.196 122.820 -0.074 0.000 1.940 322 A HA -0.160 4.167 4.320 0.010 0.000 0.219 322 A C 2.396 179.896 177.584 -0.140 0.000 1.176 322 A CA 1.220 53.201 52.037 -0.094 0.000 0.631 322 A CB -0.522 18.447 19.000 -0.053 0.000 0.814 322 A HN 0.334 nan 8.150 nan 0.000 0.446 323 Q N -1.034 118.703 119.800 -0.106 0.000 2.084 323 Q HA -0.145 4.201 4.340 0.010 0.000 0.202 323 Q C 2.114 178.007 176.000 -0.179 0.000 0.978 323 Q CA 1.400 57.146 55.803 -0.095 0.000 0.844 323 Q CB -0.544 28.202 28.738 0.014 0.000 0.898 323 Q HN 0.597 nan 8.270 nan 0.000 0.426 324 L N 0.124 121.174 121.223 -0.289 0.000 2.093 324 L HA -0.115 4.232 4.340 0.010 0.000 0.208 324 L C 2.138 178.889 176.870 -0.198 0.000 1.085 324 L CA 1.170 55.840 54.840 -0.283 0.000 0.755 324 L CB -0.305 41.481 42.059 -0.455 0.000 0.904 324 L HN -0.060 nan 8.230 nan 0.000 0.435 325 V N -0.691 119.100 119.914 -0.205 0.000 2.548 325 V HA -0.169 3.958 4.120 0.010 0.000 0.249 325 V C 2.608 178.557 176.094 -0.242 0.000 1.055 325 V CA 1.437 63.626 62.300 -0.184 0.000 1.065 325 V CB -0.629 31.100 31.823 -0.156 0.000 0.681 325 V HN 0.411 nan 8.190 nan 0.000 0.462 326 R N -0.171 120.104 120.500 -0.375 0.000 2.075 326 R HA -0.115 4.232 4.340 0.010 0.000 0.232 326 R C 2.449 178.405 176.300 -0.573 0.000 1.126 326 R CA 1.886 57.556 56.100 -0.718 0.000 0.963 326 R CB -0.656 28.840 30.300 -1.341 0.000 0.858 326 R HN 0.460 nan 8.270 nan 0.000 0.435 327 T N 1.952 116.361 114.554 -0.242 0.000 2.708 327 T HA -0.135 4.222 4.350 0.010 0.000 0.266 327 T C 1.714 176.460 174.700 0.075 0.000 1.037 327 T CA 1.177 63.337 62.100 0.101 0.000 1.146 327 T CB -0.277 68.669 68.868 0.129 0.000 0.865 327 T HN 0.085 nan 8.240 nan 0.000 0.435 328 L N 1.855 123.061 121.223 -0.028 0.000 1.990 328 L HA -0.079 4.267 4.340 0.010 0.000 0.213 328 L C 2.544 179.399 176.870 -0.025 0.000 1.072 328 L CA 2.260 57.078 54.840 -0.036 0.000 0.755 328 L CB -1.205 40.804 42.059 -0.083 0.000 0.889 328 L HN 0.232 nan 8.230 nan 0.000 0.432 329 A N -2.061 120.728 122.820 -0.052 0.000 1.969 329 A HA -0.230 4.096 4.320 0.010 0.000 0.218 329 A C 2.253 179.862 177.584 0.043 0.000 1.169 329 A CA 1.564 53.579 52.037 -0.037 0.000 0.635 329 A CB -1.024 17.928 19.000 -0.080 0.000 0.810 329 A HN 0.672 nan 8.150 nan 0.000 0.445 330 Y N -0.476 119.815 120.300 -0.014 0.000 2.243 330 Y HA -0.029 4.527 4.550 0.010 0.000 0.293 330 Y C 1.946 177.888 175.900 0.071 0.000 1.124 330 Y CA 1.393 59.544 58.100 0.085 0.000 1.159 330 Y CB -0.230 38.378 38.460 0.247 0.000 1.008 330 Y HN 0.229 nan 8.280 nan 0.000 0.527 331 L N 0.602 121.907 121.223 0.135 0.000 2.079 331 L HA -0.137 4.209 4.340 0.010 0.000 0.210 331 L C 2.247 179.087 176.870 -0.050 0.000 1.081 331 L CA 2.263 57.129 54.840 0.042 0.000 0.752 331 L CB -1.079 41.024 42.059 0.074 0.000 0.896 331 L HN 0.266 nan 8.230 nan 0.000 0.433 332 A N -1.765 121.024 122.820 -0.051 0.000 2.169 332 A HA -0.034 4.293 4.320 0.010 0.000 0.212 332 A C 2.030 179.560 177.584 -0.089 0.000 1.153 332 A CA 0.808 52.805 52.037 -0.067 0.000 0.756 332 A CB -0.395 18.568 19.000 -0.062 0.000 0.813 332 A HN 0.575 nan 8.150 nan 0.000 0.471 333 E N -0.500 119.623 120.200 -0.128 0.000 2.442 333 E HA 0.149 4.505 4.350 0.010 0.000 0.195 333 E C 0.068 176.559 176.600 -0.183 0.000 1.030 333 E CA -0.323 55.992 56.400 -0.141 0.000 0.869 333 E CB 0.028 29.654 29.700 -0.123 0.000 0.857 333 E HN 0.566 nan 8.360 nan 0.000 0.505 334 L N 0.000 121.084 121.223 -0.232 0.000 2.949 334 L HA 0.000 4.346 4.340 0.010 0.000 0.249 334 L CA 0.000 54.716 54.840 -0.207 0.000 0.813 334 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502