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 3e5z_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLRAARPEFL DLFPAGAEAR RLADGFTWTE GPVYVPARSA VIFSDVRQNR DATA SEQUENCE TWAWSDDGQL SPEXHPSHHQ NGHCLNKQGH LIACSHGLRR LERQREPGGE DATA SEQUENCE WESIADSFEG KKLNSPNDVC LAPDGSLWFS DPTYGIDKPE EGYGGEXELP DATA SEQUENCE GRWVFRLAPD GTLSAPIRDR VKPNGLAFLP SGNLLVSDTG DNATHRYCLN DATA SEQUENCE ARGETEYQGV HFTVEPGKTD GLRVDAGGLI WASAGDGVHV LTPDGDELGR DATA SEQUENCE VLTPQTTSNL CFGGPEGRTL YXTVSTEFWS IETNVRGLEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.649 174.700 -0.085 0.000 1.109 2 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 2 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 3 L N 2.016 123.186 121.223 -0.089 0.000 2.292 3 L HA 0.772 5.113 4.340 0.001 0.000 0.284 3 L C 0.362 177.238 176.870 0.011 0.000 1.065 3 L CA -0.832 53.990 54.840 -0.032 0.000 0.806 3 L CB 1.161 43.168 42.059 -0.087 0.000 1.175 3 L HN 0.680 nan 8.230 nan 0.000 0.431 4 R N 3.144 123.634 120.500 -0.016 0.000 2.407 4 R HA 0.485 4.826 4.340 0.001 0.000 0.298 4 R C -0.764 175.355 176.300 -0.302 0.000 1.166 4 R CA -0.312 55.709 56.100 -0.132 0.000 1.006 4 R CB 1.201 31.394 30.300 -0.178 0.000 1.145 4 R HN 0.679 nan 8.270 nan 0.000 0.538 5 A N 2.845 125.591 122.820 -0.124 0.000 2.454 5 A HA 0.493 4.814 4.320 0.001 0.000 0.260 5 A C 0.921 178.373 177.584 -0.220 0.000 1.106 5 A CA 0.366 52.310 52.037 -0.156 0.000 0.780 5 A CB 0.581 19.651 19.000 0.117 0.000 1.044 5 A HN 0.907 nan 8.150 nan 0.000 0.498 6 A N 3.544 126.173 122.820 -0.318 0.000 1.984 6 A HA 0.209 4.530 4.320 0.001 0.000 0.214 6 A C 1.227 178.739 177.584 -0.121 0.000 1.173 6 A CA 0.603 52.512 52.037 -0.214 0.000 0.673 6 A CB 0.153 18.999 19.000 -0.257 0.000 0.830 6 A HN 0.767 nan 8.150 nan 0.000 0.453 7 R N -0.851 119.599 120.500 -0.084 0.000 2.750 7 R HA 0.328 4.668 4.340 0.001 0.000 0.281 7 R C -2.115 174.215 176.300 0.052 0.000 0.972 7 R CA -1.956 54.135 56.100 -0.015 0.000 0.912 7 R CB 1.512 31.803 30.300 -0.014 0.000 1.187 7 R HN 0.014 nan 8.270 nan 0.000 0.464 8 P HA -0.228 nan 4.420 nan 0.000 0.216 8 P C 0.714 178.066 177.300 0.087 0.000 1.150 8 P CA 1.413 64.550 63.100 0.061 0.000 0.837 8 P CB 0.216 31.935 31.700 0.032 0.000 0.786 9 E N -0.664 119.580 120.200 0.074 0.000 2.472 9 E HA -0.172 4.179 4.350 0.001 0.000 0.200 9 E C 1.770 178.430 176.600 0.101 0.000 1.046 9 E CA 0.342 56.780 56.400 0.064 0.000 0.871 9 E CB -1.130 28.591 29.700 0.035 0.000 0.806 9 E HN 0.189 nan 8.360 nan 0.000 0.533 10 F N 2.094 122.043 119.950 -0.002 0.000 2.126 10 F HA -0.107 4.420 4.527 0.001 0.000 0.299 10 F C 2.035 177.912 175.800 0.128 0.000 1.096 10 F CA 1.311 59.328 58.000 0.028 0.000 1.255 10 F CB -0.210 38.803 39.000 0.022 0.000 0.997 10 F HN -0.058 nan 8.300 nan 0.000 0.479 11 L N -0.126 121.166 121.223 0.114 0.000 2.265 11 L HA -0.199 4.141 4.340 0.001 0.000 0.215 11 L C 1.754 178.638 176.870 0.024 0.000 1.117 11 L CA 0.967 55.858 54.840 0.084 0.000 0.782 11 L CB -0.857 41.268 42.059 0.110 0.000 0.914 11 L HN 0.075 nan 8.230 nan 0.000 0.441 12 D N 0.393 120.776 120.400 -0.029 0.000 2.263 12 D HA -0.135 4.506 4.640 0.001 0.000 0.208 12 D C 2.175 178.388 176.300 -0.145 0.000 0.971 12 D CA 1.062 55.027 54.000 -0.057 0.000 0.867 12 D CB -0.061 40.714 40.800 -0.041 0.000 0.929 12 D HN 0.353 nan 8.370 nan 0.000 0.492 13 L N -0.909 120.119 121.223 -0.324 0.000 2.552 13 L HA 0.049 4.389 4.340 0.001 0.000 0.227 13 L C 0.013 176.402 176.870 -0.802 0.000 1.146 13 L CA 0.353 54.838 54.840 -0.592 0.000 0.858 13 L CB -0.127 41.416 42.059 -0.860 0.000 0.969 13 L HN -0.135 nan 8.230 nan 0.000 0.451 14 F N -0.828 119.068 119.950 -0.090 0.000 2.565 14 F HA 0.476 5.004 4.527 0.001 0.000 0.313 14 F C -2.206 173.566 175.800 -0.045 0.000 1.091 14 F CA -2.897 55.068 58.000 -0.059 0.000 0.915 14 F CB 0.870 39.815 39.000 -0.092 0.000 1.208 14 F HN -0.316 nan 8.300 nan 0.000 0.453 15 P HA 0.127 nan 4.420 nan 0.000 0.269 15 P C -0.617 176.727 177.300 0.073 0.000 1.215 15 P CA -0.261 62.883 63.100 0.073 0.000 0.780 15 P CB 0.598 32.329 31.700 0.051 0.000 0.898 16 A N 1.752 124.599 122.820 0.044 0.000 2.540 16 A HA 0.403 4.724 4.320 0.001 0.000 0.239 16 A C 1.500 179.098 177.584 0.024 0.000 1.061 16 A CA 0.714 52.771 52.037 0.033 0.000 0.758 16 A CB -1.433 17.580 19.000 0.022 0.000 0.991 16 A HN 0.914 nan 8.150 nan 0.000 0.502 17 G N 0.598 109.407 108.800 0.014 0.000 2.159 17 G HA2 0.140 4.100 3.960 0.001 0.000 0.256 17 G HA3 0.140 4.100 3.960 0.001 0.000 0.256 17 G C 0.604 175.501 174.900 -0.006 0.000 0.977 17 G CA 0.465 45.566 45.100 0.001 0.000 0.652 17 G HN 2.264 nan 8.290 nan 0.000 0.531 18 A N -0.147 122.675 122.820 0.002 0.000 2.540 18 A HA 0.559 4.880 4.320 0.001 0.000 0.239 18 A C 0.447 177.990 177.584 -0.068 0.000 1.061 18 A CA 1.270 53.302 52.037 -0.009 0.000 0.758 18 A CB 0.342 19.371 19.000 0.050 0.000 0.991 18 A HN 0.751 nan 8.150 nan 0.000 0.502 19 E N 1.068 121.234 120.200 -0.057 0.000 2.308 19 E HA 0.547 4.897 4.350 0.001 0.000 0.275 19 E C -0.606 175.976 176.600 -0.030 0.000 0.890 19 E CA -0.755 55.614 56.400 -0.053 0.000 0.754 19 E CB 1.874 31.555 29.700 -0.031 0.000 1.207 19 E HN 0.941 nan 8.360 nan 0.000 0.426 20 A N 3.849 126.681 122.820 0.019 0.000 2.440 20 A HA 0.494 4.814 4.320 0.001 0.000 0.251 20 A C -0.358 177.342 177.584 0.194 0.000 1.089 20 A CA 0.063 52.185 52.037 0.143 0.000 0.779 20 A CB 0.299 19.424 19.000 0.208 0.000 1.022 20 A HN 0.608 nan 8.150 nan 0.000 0.492 21 R N 0.806 121.289 120.500 -0.028 0.000 2.725 21 R HA 0.437 4.777 4.340 0.001 0.000 0.277 21 R C -0.364 175.251 176.300 -1.142 0.000 0.987 21 R CA -0.896 54.895 56.100 -0.514 0.000 0.901 21 R CB 2.112 32.216 30.300 -0.326 0.000 1.207 21 R HN 0.838 nan 8.270 nan 0.000 0.463 22 R N 2.561 121.956 120.500 -1.841 0.000 2.401 22 R HA 0.114 4.455 4.340 0.001 0.000 0.299 22 R C 0.273 176.064 176.300 -0.847 0.000 1.064 22 R CA 0.072 55.090 56.100 -1.803 0.000 1.000 22 R CB 0.496 29.994 30.300 -1.338 0.000 0.973 22 R HN 0.673 nan 8.270 nan 0.000 0.438 23 L N 3.026 123.814 121.223 -0.725 0.000 2.221 23 L HA 0.320 4.660 4.340 0.001 0.000 0.202 23 L C 0.603 177.239 176.870 -0.391 0.000 1.074 23 L CA 0.445 54.903 54.840 -0.637 0.000 0.795 23 L CB 0.156 41.545 42.059 -1.117 0.000 0.960 23 L HN 0.705 nan 8.230 nan 0.000 0.458 24 A N -0.208 122.491 122.820 -0.202 0.000 2.604 24 A HA 0.576 4.896 4.320 0.001 0.000 0.295 24 A C -1.788 175.809 177.584 0.021 0.000 1.067 24 A CA -0.635 51.403 52.037 0.002 0.000 0.683 24 A CB 1.557 20.701 19.000 0.239 0.000 1.281 24 A HN 0.143 nan 8.150 nan 0.000 0.407 25 D N -1.117 119.141 120.400 -0.236 0.000 2.837 25 D HA 0.671 5.311 4.640 0.001 0.000 0.294 25 D C 0.745 176.614 176.300 -0.718 0.000 1.158 25 D CA 0.318 54.138 54.000 -0.299 0.000 1.073 25 D CB 0.658 41.392 40.800 -0.110 0.000 1.419 25 D HN 1.969 nan 8.370 nan 0.000 0.584 26 G N -1.650 106.897 108.800 -0.423 0.000 2.175 26 G HA2 -0.193 3.767 3.960 0.001 0.000 0.244 26 G HA3 -0.193 3.767 3.960 0.001 0.000 0.244 26 G C -0.101 174.599 174.900 -0.334 0.000 0.982 26 G CA 0.266 45.139 45.100 -0.378 0.000 0.641 26 G HN 0.350 nan 8.290 nan 0.000 0.527 27 F N 0.595 120.540 119.950 -0.008 0.000 2.399 27 F HA 0.606 5.134 4.527 0.000 0.000 0.313 27 F C 1.851 177.717 175.800 0.111 0.000 1.202 27 F CA 0.510 58.537 58.000 0.045 0.000 1.192 27 F CB 0.460 39.481 39.000 0.036 0.000 1.256 27 F HN -0.059 nan 8.300 nan 0.000 0.558 28 T N -0.916 113.868 114.554 0.382 0.000 2.980 28 T HA -0.040 4.310 4.350 0.001 0.000 0.239 28 T C -0.456 174.506 174.700 0.436 0.000 1.011 28 T CA 0.566 62.867 62.100 0.335 0.000 1.171 28 T CB 0.147 69.193 68.868 0.297 0.000 0.873 28 T HN 0.576 nan 8.240 nan 0.000 0.431 29 W N 3.987 125.399 121.300 0.187 0.000 2.642 29 W HA 0.317 4.977 4.660 0.001 0.000 0.304 29 W C -0.868 175.728 176.519 0.129 0.000 1.023 29 W CA -0.838 56.589 57.345 0.136 0.000 1.290 29 W CB 0.889 30.408 29.460 0.099 0.000 1.190 29 W HN 0.125 nan 8.180 nan 0.000 0.374 30 T N 1.284 115.708 114.554 -0.218 0.000 2.898 30 T HA 0.528 4.879 4.350 0.001 0.000 0.301 30 T C -0.219 174.357 174.700 -0.206 0.000 1.049 30 T CA 0.239 62.245 62.100 -0.158 0.000 1.095 30 T CB 2.667 71.395 68.868 -0.234 0.000 0.976 30 T HN 0.431 nan 8.240 nan 0.000 0.539 31 E N -0.299 119.917 120.200 0.028 0.000 2.429 31 E HA 0.454 4.804 4.350 0.001 0.000 0.280 31 E C 0.141 176.850 176.600 0.183 0.000 1.068 31 E CA -0.144 56.306 56.400 0.083 0.000 0.837 31 E CB 1.402 31.192 29.700 0.150 0.000 1.357 31 E HN 1.214 nan 8.360 nan 0.000 0.455 32 G N 2.558 111.470 108.800 0.187 0.000 2.371 32 G HA2 -0.181 3.779 3.960 0.001 0.000 0.299 32 G HA3 -0.181 3.779 3.960 0.001 0.000 0.299 32 G C -2.493 172.617 174.900 0.350 0.000 1.014 32 G CA 0.172 45.432 45.100 0.266 0.000 1.097 32 G HN 0.136 nan 8.290 nan 0.000 0.512 33 P HA 0.612 nan 4.420 nan 0.000 0.284 33 P C -0.386 177.060 177.300 0.243 0.000 1.253 33 P CA -0.520 62.741 63.100 0.269 0.000 0.800 33 P CB 2.450 34.319 31.700 0.282 0.000 0.961 34 V N 4.351 124.389 119.914 0.206 0.000 2.808 34 V HA 0.346 4.466 4.120 0.001 0.000 0.308 34 V C -1.572 174.636 176.094 0.190 0.000 1.099 34 V CA -0.978 61.447 62.300 0.209 0.000 0.920 34 V CB 2.032 33.983 31.823 0.214 0.000 1.014 34 V HN 0.429 nan 8.190 nan 0.000 0.425 35 Y N 5.315 125.669 120.300 0.090 0.000 2.335 35 Y HA 0.586 5.136 4.550 0.001 0.000 0.331 35 Y C -0.086 175.858 175.900 0.073 0.000 1.094 35 Y CA -0.177 57.961 58.100 0.063 0.000 1.253 35 Y CB 1.509 40.029 38.460 0.100 0.000 1.203 35 Y HN 0.404 nan 8.280 nan 0.000 0.508 36 V N 10.085 129.684 119.914 -0.526 0.000 2.266 36 V HA 0.197 4.317 4.120 0.001 0.000 0.271 36 V C -1.892 173.822 176.094 -0.632 0.000 1.032 36 V CA -1.509 60.566 62.300 -0.375 0.000 0.806 36 V CB 1.045 32.743 31.823 -0.207 0.000 1.052 36 V HN 0.743 nan 8.190 nan 0.000 0.449 37 P HA -0.224 nan 4.420 nan 0.000 0.217 37 P C 1.637 178.831 177.300 -0.176 0.000 1.151 37 P CA 1.895 64.820 63.100 -0.293 0.000 0.849 37 P CB 0.337 32.042 31.700 0.008 0.000 0.787 38 A N -0.603 122.135 122.820 -0.136 0.000 2.067 38 A HA -0.130 4.190 4.320 0.001 0.000 0.219 38 A C 1.968 179.499 177.584 -0.089 0.000 1.158 38 A CA 1.233 53.224 52.037 -0.078 0.000 0.661 38 A CB -0.712 18.258 19.000 -0.051 0.000 0.801 38 A HN 0.165 nan 8.150 nan 0.000 0.452 39 R N -0.691 119.724 120.500 -0.141 0.000 2.432 39 R HA 0.208 4.548 4.340 0.001 0.000 0.260 39 R C 0.068 176.301 176.300 -0.112 0.000 0.935 39 R CA 0.480 56.510 56.100 -0.117 0.000 1.080 39 R CB 0.204 30.432 30.300 -0.120 0.000 1.155 39 R HN 0.318 nan 8.270 nan 0.000 0.531 40 S N 0.570 116.188 115.700 -0.136 0.000 3.491 40 S HA -0.221 4.249 4.470 0.001 0.000 0.371 40 S C -0.217 174.406 174.600 0.039 0.000 0.980 40 S CA 0.753 58.944 58.200 -0.016 0.000 1.204 40 S CB -1.088 62.146 63.200 0.057 0.000 0.915 40 S HN 0.637 nan 8.310 nan 0.000 0.482 41 A N -0.263 122.494 122.820 -0.105 0.000 2.594 41 A HA 0.676 4.997 4.320 0.001 0.000 0.296 41 A C -0.502 177.092 177.584 0.016 0.000 1.061 41 A CA -0.652 51.408 52.037 0.037 0.000 0.689 41 A CB 1.238 20.232 19.000 -0.011 0.000 1.280 41 A HN 0.508 nan 8.150 nan 0.000 0.406 42 V N 3.158 123.178 119.914 0.177 0.000 2.498 42 V HA 0.342 4.463 4.120 0.001 0.000 0.279 42 V C -0.129 176.040 176.094 0.125 0.000 1.048 42 V CA -0.340 62.043 62.300 0.139 0.000 0.967 42 V CB 1.062 32.901 31.823 0.026 0.000 0.988 42 V HN 0.623 nan 8.190 nan 0.000 0.473 43 I N 6.121 126.712 120.570 0.035 0.000 2.412 43 I HA 0.581 4.751 4.170 0.001 0.000 0.296 43 I C -0.294 175.793 176.117 -0.050 0.000 0.987 43 I CA -0.288 60.953 61.300 -0.097 0.000 1.180 43 I CB 1.185 39.038 38.000 -0.245 0.000 1.340 43 I HN 0.705 nan 8.210 nan 0.000 0.455 44 F N 2.190 122.002 119.950 -0.229 0.000 2.645 44 F HA 0.708 5.235 4.527 0.001 0.000 0.310 44 F C -0.511 175.250 175.800 -0.064 0.000 1.102 44 F CA -0.916 56.982 58.000 -0.169 0.000 0.952 44 F CB 1.102 39.929 39.000 -0.287 0.000 1.326 44 F HN 0.229 nan 8.300 nan 0.000 0.456 45 S N 0.694 116.501 115.700 0.178 0.000 2.578 45 S HA 0.330 4.801 4.470 0.001 0.000 0.283 45 S C -1.290 173.412 174.600 0.169 0.000 1.195 45 S CA -0.505 57.775 58.200 0.133 0.000 1.050 45 S CB 1.145 64.444 63.200 0.164 0.000 1.012 45 S HN 0.680 nan 8.310 nan 0.000 0.511 46 D N 2.247 122.761 120.400 0.189 0.000 2.477 46 D HA 0.252 4.893 4.640 0.001 0.000 0.239 46 D C 0.892 177.335 176.300 0.239 0.000 1.102 46 D CA -0.593 53.559 54.000 0.255 0.000 0.901 46 D CB 0.737 41.776 40.800 0.398 0.000 1.026 46 D HN 0.203 nan 8.370 nan 0.000 0.515 47 V N 4.408 124.479 119.914 0.261 0.000 2.594 47 V HA -0.139 3.981 4.120 0.001 0.000 0.253 47 V C 2.153 178.461 176.094 0.356 0.000 1.069 47 V CA 1.191 63.640 62.300 0.248 0.000 1.082 47 V CB -0.461 31.487 31.823 0.208 0.000 0.680 47 V HN 0.479 nan 8.190 nan 0.000 0.469 48 R N -0.251 120.450 120.500 0.334 0.000 2.317 48 R HA 0.146 4.487 4.340 0.001 0.000 0.208 48 R C 1.312 177.782 176.300 0.285 0.000 0.914 48 R CA 0.203 56.483 56.100 0.301 0.000 1.060 48 R CB 0.150 30.607 30.300 0.261 0.000 1.015 48 R HN 0.473 nan 8.270 nan 0.000 0.498 49 Q N 0.268 120.224 119.800 0.260 0.000 2.194 49 Q HA 0.081 4.422 4.340 0.001 0.000 0.214 49 Q C -0.225 175.840 176.000 0.109 0.000 0.838 49 Q CA -0.253 55.679 55.803 0.215 0.000 0.972 49 Q CB 0.232 29.135 28.738 0.275 0.000 1.131 49 Q HN 0.101 nan 8.270 nan 0.000 0.498 50 N N 2.044 120.690 118.700 -0.090 0.000 2.735 50 N HA -0.201 4.540 4.740 0.001 0.000 0.248 50 N C -0.982 174.427 175.510 -0.168 0.000 1.083 50 N CA 1.021 53.801 53.050 -0.449 0.000 0.703 50 N CB -0.571 37.604 38.487 -0.519 0.000 1.005 50 N HN 0.525 nan 8.380 nan 0.000 0.550 51 R N -2.598 117.860 120.500 -0.070 0.000 2.710 51 R HA 0.687 5.027 4.340 0.001 0.000 0.270 51 R C -0.680 175.519 176.300 -0.168 0.000 1.021 51 R CA -0.430 55.596 56.100 -0.123 0.000 0.889 51 R CB 0.919 31.146 30.300 -0.121 0.000 1.243 51 R HN 0.125 nan 8.270 nan 0.000 0.464 52 T N -2.152 112.203 114.554 -0.333 0.000 2.926 52 T HA 0.732 5.082 4.350 0.001 0.000 0.289 52 T C -0.969 173.329 174.700 -0.669 0.000 1.054 52 T CA -0.710 61.185 62.100 -0.342 0.000 1.015 52 T CB 1.392 70.132 68.868 -0.213 0.000 1.167 52 T HN 0.607 nan 8.240 nan 0.000 0.526 53 W N -0.606 120.295 121.300 -0.665 0.000 3.031 53 W HA 0.722 5.382 4.660 0.001 0.000 0.337 53 W C -0.692 175.445 176.519 -0.637 0.000 1.187 53 W CA -1.075 55.845 57.345 -0.708 0.000 1.166 53 W CB 2.212 31.007 29.460 -1.108 0.000 1.437 53 W HN 1.007 nan 8.180 nan 0.000 0.551 54 A N 2.132 124.935 122.820 -0.028 0.000 2.331 54 A HA 0.647 4.967 4.320 0.001 0.000 0.320 54 A C -1.910 175.839 177.584 0.276 0.000 1.138 54 A CA -0.574 51.496 52.037 0.055 0.000 0.790 54 A CB 1.077 20.085 19.000 0.012 0.000 1.206 54 A HN 0.740 nan 8.150 nan 0.000 0.470 55 W N 4.642 126.035 121.300 0.154 0.000 2.336 55 W HA 0.456 5.117 4.660 0.001 0.000 0.315 55 W C -0.056 176.570 176.519 0.178 0.000 1.016 55 W CA -0.413 57.069 57.345 0.228 0.000 1.318 55 W CB 1.752 31.429 29.460 0.362 0.000 1.247 55 W HN 0.882 nan 8.180 nan 0.000 0.414 56 S N 2.761 118.262 115.700 -0.331 0.000 2.603 56 S HA 0.043 4.513 4.470 0.001 0.000 0.268 56 S C 0.783 175.279 174.600 -0.173 0.000 1.317 56 S CA -0.046 58.039 58.200 -0.192 0.000 1.012 56 S CB 1.605 64.691 63.200 -0.189 0.000 0.926 56 S HN 0.484 nan 8.310 nan 0.000 0.539 57 D N 0.953 121.379 120.400 0.044 0.000 2.263 57 D HA -0.060 4.580 4.640 0.001 0.000 0.208 57 D C 0.957 177.282 176.300 0.041 0.000 0.971 57 D CA 1.362 55.442 54.000 0.133 0.000 0.867 57 D CB -0.354 40.557 40.800 0.186 0.000 0.929 57 D HN 0.867 nan 8.370 nan 0.000 0.492 58 D N -1.283 119.086 120.400 -0.052 0.000 2.336 58 D HA 0.193 4.834 4.640 0.001 0.000 0.228 58 D C 1.196 177.408 176.300 -0.146 0.000 1.120 58 D CA 0.252 54.214 54.000 -0.063 0.000 0.839 58 D CB -0.255 40.515 40.800 -0.050 0.000 0.932 58 D HN 0.089 nan 8.370 nan 0.000 0.509 59 G N 0.084 108.698 108.800 -0.310 0.000 2.149 59 G HA2 -0.273 3.687 3.960 0.001 0.000 0.235 59 G HA3 -0.273 3.687 3.960 0.001 0.000 0.235 59 G C -0.281 174.114 174.900 -0.843 0.000 1.018 59 G CA -0.210 44.597 45.100 -0.488 0.000 0.728 59 G HN 0.466 nan 8.290 nan 0.000 0.508 60 Q N -1.021 118.260 119.800 -0.864 0.000 2.274 60 Q HA 0.712 5.052 4.340 0.001 0.000 0.260 60 Q C -0.401 175.277 176.000 -0.537 0.000 0.974 60 Q CA -1.010 54.452 55.803 -0.568 0.000 0.876 60 Q CB 2.489 31.079 28.738 -0.246 0.000 1.297 60 Q HN 0.300 nan 8.270 nan 0.000 0.446 61 L N 2.089 123.259 121.223 -0.089 0.000 2.275 61 L HA 0.494 4.834 4.340 0.001 0.000 0.288 61 L C -0.883 176.149 176.870 0.270 0.000 1.046 61 L CA 0.254 55.274 54.840 0.300 0.000 0.805 61 L CB 1.352 43.714 42.059 0.505 0.000 1.193 61 L HN 0.747 nan 8.230 nan 0.000 0.426 62 S N 4.212 120.104 115.700 0.320 0.000 2.549 62 S HA 0.773 5.243 4.470 0.001 0.000 0.280 62 S C -2.991 171.742 174.600 0.222 0.000 1.109 62 S CA -1.569 56.780 58.200 0.248 0.000 0.905 62 S CB 1.702 64.951 63.200 0.081 0.000 1.081 62 S HN 0.414 nan 8.310 nan 0.000 0.477 63 P HA 0.371 nan 4.420 nan 0.000 0.267 63 P C -0.318 176.780 177.300 -0.336 0.000 1.205 63 P CA 0.182 62.959 63.100 -0.538 0.000 0.765 63 P CB 0.478 31.897 31.700 -0.468 0.000 0.828 67 P HA 0.164 nan 4.420 nan 0.000 0.274 67 P C 0.554 177.456 177.300 -0.664 0.000 1.231 67 P CA -0.383 62.215 63.100 -0.837 0.000 0.790 67 P CB 1.141 32.441 31.700 -0.666 0.000 0.951 68 S N -0.572 114.805 115.700 -0.538 0.000 2.575 68 S HA -0.008 4.462 4.470 0.001 0.000 0.215 68 S C 0.433 174.750 174.600 -0.470 0.000 0.966 68 S CA -0.085 57.829 58.200 -0.478 0.000 0.911 68 S CB -0.966 62.041 63.200 -0.320 0.000 0.780 68 S HN 0.657 nan 8.310 nan 0.000 0.514 69 H N 0.895 119.830 119.070 -0.225 0.000 2.741 69 H HA -0.192 4.365 4.556 0.001 0.000 0.305 69 H C -0.380 174.788 175.328 -0.266 0.000 1.169 69 H CA 0.635 56.570 56.048 -0.189 0.000 1.144 69 H CB -2.759 26.994 29.762 -0.015 0.000 1.397 69 H HN 0.774 nan 8.280 nan 0.000 0.409 70 H N -1.764 117.166 119.070 -0.232 0.000 2.819 70 H HA -0.170 4.387 4.556 0.001 0.000 0.323 70 H C 0.252 175.431 175.328 -0.249 0.000 1.243 70 H CA 0.645 56.566 56.048 -0.211 0.000 1.163 70 H CB -0.807 28.826 29.762 -0.214 0.000 1.493 70 H HN 0.631 nan 8.280 nan 0.000 0.434 71 Q N 0.159 119.844 119.800 -0.192 0.000 2.395 71 Q HA 0.056 4.396 4.340 0.001 0.000 0.271 71 Q C 1.161 177.004 176.000 -0.262 0.000 1.026 71 Q CA 0.352 55.996 55.803 -0.265 0.000 0.900 71 Q CB 0.872 29.451 28.738 -0.265 0.000 1.266 71 Q HN 0.481 nan 8.270 nan 0.000 0.430 72 N N 0.355 118.845 118.700 -0.349 0.000 2.927 72 N HA 0.150 4.890 4.740 0.001 0.000 0.156 72 N C -0.265 175.140 175.510 -0.175 0.000 1.474 72 N CA 0.522 53.412 53.050 -0.267 0.000 1.124 72 N CB -0.189 38.036 38.487 -0.437 0.000 1.132 72 N HN 0.542 nan 8.380 nan 0.000 0.444 73 G N -0.672 108.049 108.800 -0.132 0.000 2.527 73 G HA2 0.432 4.392 3.960 0.001 0.000 0.248 73 G HA3 0.432 4.392 3.960 0.001 0.000 0.248 73 G C -1.032 173.741 174.900 -0.210 0.000 1.231 73 G CA 0.181 45.263 45.100 -0.030 0.000 0.838 73 G HN 0.610 nan 8.290 nan 0.000 0.570 74 H N -1.402 117.742 119.070 0.124 0.000 2.895 74 H HA 0.614 5.170 4.556 0.001 0.000 0.373 74 H C 0.197 175.624 175.328 0.165 0.000 1.174 74 H CA -0.341 55.792 56.048 0.141 0.000 1.144 74 H CB 2.167 32.014 29.762 0.142 0.000 1.793 74 H HN 0.919 nan 8.280 nan 0.000 0.551 75 C N 0.848 120.326 119.300 0.297 0.000 3.316 75 C HA 0.749 5.209 4.460 0.001 0.000 0.360 75 C C -1.465 173.656 174.990 0.218 0.000 1.560 75 C CA -1.037 58.129 59.018 0.246 0.000 1.229 75 C CB 0.326 28.206 27.740 0.234 0.000 1.823 75 C HN 0.712 nan 8.230 nan 0.000 0.440 76 L N 2.354 123.683 121.223 0.177 0.000 2.334 76 L HA 0.535 4.875 4.340 0.001 0.000 0.272 76 L C 0.032 176.974 176.870 0.120 0.000 1.020 76 L CA -0.428 54.494 54.840 0.136 0.000 0.812 76 L CB 1.425 43.542 42.059 0.096 0.000 1.264 76 L HN 0.968 nan 8.230 nan 0.000 0.439 77 N N 0.257 119.010 118.700 0.088 0.000 2.418 77 N HA 0.172 4.912 4.740 0.001 0.000 0.283 77 N C 0.315 175.818 175.510 -0.011 0.000 1.267 77 N CA -0.603 52.481 53.050 0.056 0.000 0.975 77 N CB 0.551 39.075 38.487 0.062 0.000 1.167 77 N HN 0.396 nan 8.380 nan 0.000 0.581 78 K N -1.056 119.327 120.400 -0.028 0.000 2.152 78 K HA -0.142 4.179 4.320 0.001 0.000 0.206 78 K C 1.040 177.578 176.600 -0.104 0.000 1.048 78 K CA 1.482 57.739 56.287 -0.051 0.000 0.933 78 K CB -0.090 32.383 32.500 -0.044 0.000 0.721 78 K HN 0.507 nan 8.250 nan 0.000 0.447 79 Q N -0.972 118.699 119.800 -0.214 0.000 2.444 79 Q HA 0.079 4.420 4.340 0.001 0.000 0.206 79 Q C 0.798 176.577 176.000 -0.369 0.000 0.948 79 Q CA 0.701 56.289 55.803 -0.359 0.000 0.946 79 Q CB 0.631 28.978 28.738 -0.650 0.000 1.027 79 Q HN 0.467 nan 8.270 nan 0.000 0.513 80 G N 0.030 108.704 108.800 -0.211 0.000 2.143 80 G HA2 -0.314 3.646 3.960 0.001 0.000 0.248 80 G HA3 -0.314 3.646 3.960 0.001 0.000 0.248 80 G C -0.410 174.481 174.900 -0.016 0.000 0.991 80 G CA 0.025 45.073 45.100 -0.087 0.000 0.689 80 G HN 0.559 nan 8.290 nan 0.000 0.522 81 H N -1.201 117.866 119.070 -0.006 0.000 2.615 81 H HA 0.463 5.019 4.556 0.001 0.000 0.363 81 H C 0.496 175.826 175.328 0.002 0.000 1.148 81 H CA -0.815 55.215 56.048 -0.030 0.000 1.401 81 H CB 1.403 31.144 29.762 -0.036 0.000 1.461 81 H HN 0.215 nan 8.280 nan 0.000 0.588 82 L N 3.610 124.898 121.223 0.108 0.000 2.367 82 L HA 0.154 4.495 4.340 0.001 0.000 0.275 82 L C -0.982 176.025 176.870 0.228 0.000 1.129 82 L CA 0.043 54.968 54.840 0.142 0.000 0.839 82 L CB 0.113 42.225 42.059 0.089 0.000 1.133 82 L HN 0.470 nan 8.230 nan 0.000 0.453 83 I N 5.153 125.908 120.570 0.307 0.000 2.433 83 I HA 0.616 4.787 4.170 0.001 0.000 0.292 83 I C -0.017 176.289 176.117 0.314 0.000 1.001 83 I CA -0.567 60.917 61.300 0.307 0.000 1.119 83 I CB 1.223 39.348 38.000 0.209 0.000 1.289 83 I HN 0.755 nan 8.210 nan 0.000 0.438 84 A N 5.235 128.192 122.820 0.228 0.000 2.365 84 A HA 0.625 4.945 4.320 0.001 0.000 0.318 84 A C -0.844 176.609 177.584 -0.218 0.000 1.091 84 A CA -0.395 51.552 52.037 -0.150 0.000 0.763 84 A CB 1.226 20.028 19.000 -0.330 0.000 1.248 84 A HN 0.750 nan 8.150 nan 0.000 0.442 85 C N 1.526 120.652 119.300 -0.290 0.000 2.415 85 C HA 0.614 5.074 4.460 0.001 0.000 0.369 85 C C 1.093 175.944 174.990 -0.232 0.000 1.279 85 C CA -0.207 58.681 59.018 -0.217 0.000 1.886 85 C CB 0.097 27.775 27.740 -0.104 0.000 2.468 85 C HN 0.801 nan 8.230 nan 0.000 0.553 86 S N 2.004 117.599 115.700 -0.175 0.000 2.520 86 S HA 0.270 4.740 4.470 0.001 0.000 0.324 86 S C 0.935 175.543 174.600 0.014 0.000 1.069 86 S CA -0.457 57.665 58.200 -0.131 0.000 1.121 86 S CB -0.023 63.085 63.200 -0.153 0.000 0.971 86 S HN 0.865 nan 8.310 nan 0.000 0.463 87 H N 3.426 122.443 119.070 -0.089 0.000 2.290 87 H HA -0.097 4.459 4.556 0.001 0.000 0.298 87 H C 2.158 177.416 175.328 -0.117 0.000 1.087 87 H CA 1.184 57.182 56.048 -0.083 0.000 1.291 87 H CB -0.029 29.685 29.762 -0.080 0.000 1.369 87 H HN 0.750 nan 8.280 nan 0.000 0.492 88 G N 0.340 109.124 108.800 -0.028 0.000 2.422 88 G HA2 -0.152 3.809 3.960 0.001 0.000 0.218 88 G HA3 -0.152 3.809 3.960 0.001 0.000 0.218 88 G C 1.463 176.398 174.900 0.059 0.000 1.140 88 G CA 0.441 45.445 45.100 -0.159 0.000 0.775 88 G HN 0.226 nan 8.290 nan 0.000 0.545 89 L N -0.946 120.283 121.223 0.010 0.000 2.640 89 L HA 0.289 4.629 4.340 0.001 0.000 0.230 89 L C 0.717 177.566 176.870 -0.035 0.000 1.123 89 L CA -0.279 54.549 54.840 -0.020 0.000 0.900 89 L CB 0.165 42.185 42.059 -0.066 0.000 1.146 89 L HN 0.158 nan 8.230 nan 0.000 0.484 90 R N 1.637 122.117 120.500 -0.033 0.000 3.264 90 R HA -0.192 4.149 4.340 0.001 0.000 0.251 90 R C -0.196 176.053 176.300 -0.084 0.000 0.971 90 R CA 0.498 56.570 56.100 -0.046 0.000 0.658 90 R CB -1.678 28.599 30.300 -0.038 0.000 1.095 90 R HN 0.571 nan 8.270 nan 0.000 0.443 91 R N -1.241 119.186 120.500 -0.123 0.000 2.692 91 R HA 0.527 4.868 4.340 0.001 0.000 0.269 91 R C -1.678 174.458 176.300 -0.273 0.000 1.030 91 R CA -1.236 54.753 56.100 -0.184 0.000 0.882 91 R CB 0.953 31.185 30.300 -0.115 0.000 1.250 91 R HN -0.015 nan 8.270 nan 0.000 0.465 92 L N 1.607 122.603 121.223 -0.377 0.000 2.307 92 L HA 0.483 4.824 4.340 0.001 0.000 0.282 92 L C -0.749 176.041 176.870 -0.133 0.000 1.051 92 L CA 0.301 54.922 54.840 -0.366 0.000 0.804 92 L CB 1.265 42.956 42.059 -0.612 0.000 1.197 92 L HN 0.854 nan 8.230 nan 0.000 0.431 93 E N 3.861 124.053 120.200 -0.012 0.000 2.429 93 E HA 0.603 4.953 4.350 0.001 0.000 0.276 93 E C -1.373 175.439 176.600 0.353 0.000 0.953 93 E CA -1.197 55.304 56.400 0.168 0.000 0.787 93 E CB 1.962 31.785 29.700 0.205 0.000 1.307 93 E HN 0.475 nan 8.360 nan 0.000 0.458 94 R N 0.976 121.693 120.500 0.361 0.000 2.575 94 R HA 0.251 4.591 4.340 0.001 0.000 0.293 94 R C -1.450 174.728 176.300 -0.203 0.000 0.983 94 R CA -0.523 55.676 56.100 0.164 0.000 0.887 94 R CB 2.097 32.441 30.300 0.073 0.000 1.184 94 R HN 0.670 nan 8.270 nan 0.000 0.445 95 Q N 4.043 123.466 119.800 -0.628 0.000 2.327 95 Q HA 0.275 4.615 4.340 0.001 0.000 0.270 95 Q C -0.024 175.647 176.000 -0.548 0.000 1.022 95 Q CA -0.506 54.707 55.803 -0.983 0.000 0.773 95 Q CB 1.544 29.160 28.738 -1.871 0.000 1.251 95 Q HN 0.742 nan 8.270 nan 0.000 0.457 96 R N 1.433 121.619 120.500 -0.524 0.000 2.090 96 R HA 0.038 4.379 4.340 0.001 0.000 0.228 96 R C 0.023 176.148 176.300 -0.290 0.000 1.110 96 R CA 0.899 56.678 56.100 -0.534 0.000 0.973 96 R CB 0.414 30.352 30.300 -0.602 0.000 0.869 96 R HN 0.529 nan 8.270 nan 0.000 0.440 97 E N 0.015 120.045 120.200 -0.282 0.000 2.312 97 E HA 0.336 4.687 4.350 0.001 0.000 0.267 97 E C -2.648 173.834 176.600 -0.196 0.000 0.894 97 E CA -2.793 53.493 56.400 -0.189 0.000 0.773 97 E CB 1.532 31.141 29.700 -0.151 0.000 1.241 97 E HN -0.177 nan 8.360 nan 0.000 0.432 98 P HA 0.087 nan 4.420 nan 0.000 0.267 98 P C 0.772 178.006 177.300 -0.109 0.000 1.205 98 P CA 0.774 63.803 63.100 -0.118 0.000 0.765 98 P CB 0.366 32.015 31.700 -0.086 0.000 0.828 99 G N 1.985 110.727 108.800 -0.097 0.000 2.189 99 G HA2 -0.208 3.752 3.960 0.001 0.000 0.267 99 G HA3 -0.208 3.752 3.960 0.001 0.000 0.267 99 G C 0.674 175.518 174.900 -0.094 0.000 0.975 99 G CA 0.065 45.122 45.100 -0.072 0.000 0.644 99 G HN 0.896 nan 8.290 nan 0.000 0.537 100 G N -0.035 108.666 108.800 -0.165 0.000 2.599 100 G HA2 0.555 4.516 3.960 0.001 0.000 0.264 100 G HA3 0.555 4.516 3.960 0.001 0.000 0.264 100 G C 0.317 175.078 174.900 -0.231 0.000 1.200 100 G CA 0.260 45.244 45.100 -0.193 0.000 0.896 100 G HN 1.061 nan 8.290 nan 0.000 0.536 101 E N -0.951 119.149 120.200 -0.167 0.000 2.404 101 E HA 0.085 4.435 4.350 0.001 0.000 0.261 101 E C -1.192 175.285 176.600 -0.206 0.000 1.074 101 E CA -0.466 55.883 56.400 -0.086 0.000 0.917 101 E CB 0.683 30.364 29.700 -0.030 0.000 0.965 101 E HN 0.427 nan 8.360 nan 0.000 0.433 102 W N 1.378 122.667 121.300 -0.019 0.000 2.361 102 W HA 0.258 4.919 4.660 0.001 0.000 0.309 102 W C -0.256 176.252 176.519 -0.018 0.000 1.122 102 W CA -0.473 56.863 57.345 -0.015 0.000 1.208 102 W CB 1.202 30.665 29.460 0.005 0.000 1.246 102 W HN 0.466 nan 8.180 nan 0.000 0.490 103 E N 1.863 122.159 120.200 0.161 0.000 2.156 103 E HA 0.232 4.582 4.350 0.001 0.000 0.279 103 E C -0.323 176.349 176.600 0.119 0.000 0.965 103 E CA -0.731 55.725 56.400 0.094 0.000 0.789 103 E CB 1.679 31.392 29.700 0.022 0.000 1.098 103 E HN 0.166 nan 8.360 nan 0.000 0.397 104 S N 2.907 118.655 115.700 0.080 0.000 2.516 104 S HA 0.095 4.566 4.470 0.001 0.000 0.282 104 S C 0.873 175.493 174.600 0.035 0.000 1.286 104 S CA -0.252 57.976 58.200 0.047 0.000 1.066 104 S CB 0.076 63.289 63.200 0.023 0.000 0.884 104 S HN 0.597 nan 8.310 nan 0.000 0.491 105 I N 2.337 122.919 120.570 0.020 0.000 4.312 105 I HA 0.625 4.796 4.170 0.001 0.000 0.324 105 I C 0.308 176.436 176.117 0.017 0.000 1.298 105 I CA -0.486 60.830 61.300 0.027 0.000 1.231 105 I CB 0.333 38.362 38.000 0.048 0.000 1.152 105 I HN 0.565 nan 8.210 nan 0.000 0.421 106 A N 2.267 125.067 122.820 -0.034 0.000 2.466 106 A HA 0.572 4.892 4.320 0.001 0.000 0.284 106 A C -1.110 176.425 177.584 -0.083 0.000 1.049 106 A CA -0.198 51.822 52.037 -0.028 0.000 0.760 106 A CB 0.701 19.699 19.000 -0.004 0.000 1.274 106 A HN 0.407 nan 8.150 nan 0.000 0.412 107 D N 0.048 120.430 120.400 -0.031 0.000 2.538 107 D HA 0.281 4.922 4.640 0.001 0.000 0.241 107 D C 0.046 176.341 176.300 -0.008 0.000 1.297 107 D CA 0.672 54.646 54.000 -0.042 0.000 0.804 107 D CB 0.035 40.815 40.800 -0.034 0.000 1.122 107 D HN 0.849 nan 8.370 nan 0.000 0.519 108 S N -1.104 114.616 115.700 0.035 0.000 2.565 108 S HA 0.677 5.147 4.470 0.001 0.000 0.269 108 S C -1.818 172.904 174.600 0.203 0.000 1.153 108 S CA -1.084 57.165 58.200 0.080 0.000 0.835 108 S CB 1.560 64.792 63.200 0.053 0.000 1.122 108 S HN 0.108 nan 8.310 nan 0.000 0.462 109 F N 1.722 121.713 119.950 0.069 0.000 2.579 109 F HA 0.532 5.060 4.527 0.001 0.000 0.325 109 F C 0.048 175.936 175.800 0.146 0.000 1.162 109 F CA -0.453 57.643 58.000 0.161 0.000 0.946 109 F CB 1.149 40.362 39.000 0.355 0.000 1.211 109 F HN 0.985 nan 8.300 nan 0.000 0.447 110 E N 4.126 124.048 120.200 -0.463 0.000 2.297 110 E HA -0.233 4.117 4.350 0.001 0.000 0.228 110 E C 1.026 177.535 176.600 -0.152 0.000 1.213 110 E CA 0.903 57.059 56.400 -0.408 0.000 0.712 110 E CB -1.333 27.984 29.700 -0.637 0.000 1.202 110 E HN 1.337 nan 8.360 nan 0.000 0.376 111 G N 0.035 108.791 108.800 -0.073 0.000 2.148 111 G HA2 -0.360 3.601 3.960 0.001 0.000 0.254 111 G HA3 -0.360 3.601 3.960 0.001 0.000 0.254 111 G C 0.056 174.957 174.900 0.001 0.000 0.981 111 G CA 0.993 46.076 45.100 -0.027 0.000 0.670 111 G HN 0.284 nan 8.290 nan 0.000 0.528 112 K N 0.143 120.562 120.400 0.032 0.000 2.259 112 K HA 0.570 4.890 4.320 0.001 0.000 0.252 112 K C 0.373 177.010 176.600 0.062 0.000 0.936 112 K CA -0.914 55.404 56.287 0.050 0.000 0.810 112 K CB 1.774 34.321 32.500 0.077 0.000 1.143 112 K HN 0.144 nan 8.250 nan 0.000 0.427 113 K N 1.663 122.080 120.400 0.027 0.000 2.380 113 K HA 0.102 4.423 4.320 0.001 0.000 0.267 113 K C -0.029 176.579 176.600 0.013 0.000 0.990 113 K CA -0.045 56.249 56.287 0.012 0.000 0.946 113 K CB 0.324 32.819 32.500 -0.009 0.000 0.937 113 K HN 0.334 nan 8.250 nan 0.000 0.491 114 L N 2.165 123.379 121.223 -0.015 0.000 2.466 114 L HA 0.026 4.367 4.340 0.001 0.000 0.257 114 L C 1.501 178.346 176.870 -0.041 0.000 1.189 114 L CA -0.674 54.141 54.840 -0.043 0.000 0.813 114 L CB 0.332 42.326 42.059 -0.109 0.000 1.118 114 L HN 0.651 nan 8.230 nan 0.000 0.471 115 N N 0.586 119.264 118.700 -0.037 0.000 2.048 115 N HA -0.070 4.670 4.740 0.001 0.000 0.193 115 N C 0.023 175.497 175.510 -0.060 0.000 1.061 115 N CA 1.386 54.400 53.050 -0.060 0.000 0.849 115 N CB -0.084 38.359 38.487 -0.074 0.000 1.044 115 N HN 0.687 nan 8.380 nan 0.000 0.429 116 S N -1.338 114.345 115.700 -0.028 0.000 2.288 116 S HA 0.252 4.723 4.470 0.001 0.000 0.214 116 S C -3.281 171.372 174.600 0.088 0.000 0.720 116 S CA -1.269 56.917 58.200 -0.023 0.000 0.934 116 S CB 1.130 64.231 63.200 -0.165 0.000 1.349 116 S HN -0.132 nan 8.310 nan 0.000 0.382 117 P HA 0.208 nan 4.420 nan 0.000 0.264 117 P C 0.318 177.764 177.300 0.243 0.000 1.183 117 P CA 0.052 63.264 63.100 0.187 0.000 0.763 117 P CB 0.517 32.172 31.700 -0.075 0.000 0.807 118 N N 1.725 120.597 118.700 0.287 0.000 2.672 118 N HA 0.018 4.758 4.740 0.001 0.000 0.229 118 N C -0.327 175.306 175.510 0.205 0.000 1.043 118 N CA 0.676 53.909 53.050 0.305 0.000 0.932 118 N CB 0.541 39.245 38.487 0.362 0.000 1.500 118 N HN 0.315 nan 8.380 nan 0.000 0.445 119 D N 0.031 120.572 120.400 0.235 0.000 2.523 119 D HA 0.448 5.089 4.640 0.001 0.000 0.236 119 D C -1.497 174.965 176.300 0.269 0.000 1.094 119 D CA -0.479 53.647 54.000 0.210 0.000 0.942 119 D CB 2.934 43.856 40.800 0.203 0.000 1.447 119 D HN -0.101 nan 8.370 nan 0.000 0.479 120 V N 0.761 120.827 119.914 0.253 0.000 3.012 120 V HA 0.744 4.864 4.120 0.001 0.000 0.307 120 V C -1.114 175.161 176.094 0.301 0.000 1.166 120 V CA -0.395 62.095 62.300 0.316 0.000 0.974 120 V CB 1.496 33.474 31.823 0.258 0.000 1.040 120 V HN 0.949 nan 8.190 nan 0.000 0.428 121 C N 4.793 124.313 119.300 0.367 0.000 3.241 121 C HA 0.843 5.303 4.460 0.001 0.000 0.312 121 C C -1.135 174.113 174.990 0.431 0.000 1.350 121 C CA -1.017 58.219 59.018 0.363 0.000 1.415 121 C CB 0.886 28.834 27.740 0.346 0.000 1.770 121 C HN 1.202 nan 8.230 nan 0.000 0.466 122 L N 2.534 123.959 121.223 0.336 0.000 2.289 122 L HA 0.760 5.100 4.340 0.001 0.000 0.285 122 L C 0.478 177.374 176.870 0.043 0.000 1.049 122 L CA 0.085 55.063 54.840 0.230 0.000 0.804 122 L CB 1.093 43.234 42.059 0.136 0.000 1.195 122 L HN 1.207 nan 8.230 nan 0.000 0.428 123 A N 6.012 128.763 122.820 -0.115 0.000 2.279 123 A HA 0.648 4.969 4.320 0.001 0.000 0.303 123 A C -1.850 175.468 177.584 -0.443 0.000 1.108 123 A CA -1.276 50.300 52.037 -0.769 0.000 0.830 123 A CB 0.091 18.854 19.000 -0.395 0.000 1.106 123 A HN 0.754 nan 8.150 nan 0.000 0.493 124 P HA -0.162 nan 4.420 nan 0.000 0.218 124 P C 0.610 177.777 177.300 -0.222 0.000 1.148 124 P CA 1.666 64.577 63.100 -0.316 0.000 0.822 124 P CB 0.060 31.596 31.700 -0.274 0.000 0.784 125 D N -1.732 118.578 120.400 -0.150 0.000 2.349 125 D HA 0.030 4.670 4.640 0.001 0.000 0.224 125 D C 1.436 177.714 176.300 -0.037 0.000 1.029 125 D CA 0.884 54.843 54.000 -0.069 0.000 0.879 125 D CB -0.748 40.047 40.800 -0.008 0.000 0.906 125 D HN 0.258 nan 8.370 nan 0.000 0.528 126 G N -0.452 108.323 108.800 -0.042 0.000 2.194 126 G HA2 -0.249 3.711 3.960 0.001 0.000 0.236 126 G HA3 -0.249 3.711 3.960 0.001 0.000 0.236 126 G C 0.364 175.302 174.900 0.063 0.000 0.987 126 G CA 0.160 45.260 45.100 0.001 0.000 0.635 126 G HN 0.420 nan 8.290 nan 0.000 0.520 127 S N 0.268 116.031 115.700 0.106 0.000 2.579 127 S HA 0.549 5.019 4.470 0.001 0.000 0.275 127 S C 0.067 174.832 174.600 0.275 0.000 1.345 127 S CA 0.003 58.302 58.200 0.165 0.000 1.031 127 S CB 1.172 64.498 63.200 0.210 0.000 0.892 127 S HN 0.352 nan 8.310 nan 0.000 0.529 128 L N 2.688 124.057 121.223 0.243 0.000 2.287 128 L HA 0.465 4.806 4.340 0.001 0.000 0.287 128 L C -1.038 176.056 176.870 0.374 0.000 1.022 128 L CA -0.317 54.734 54.840 0.351 0.000 0.814 128 L CB 0.540 42.769 42.059 0.284 0.000 1.217 128 L HN 0.665 nan 8.230 nan 0.000 0.420 129 W N 5.824 127.314 121.300 0.317 0.000 2.478 129 W HA 0.612 5.272 4.660 0.000 0.000 0.318 129 W C -0.316 176.384 176.519 0.302 0.000 1.062 129 W CA -0.498 56.990 57.345 0.238 0.000 1.210 129 W CB 1.209 30.798 29.460 0.215 0.000 1.325 129 W HN 0.349 nan 8.180 nan 0.000 0.496 130 F N 0.602 120.751 119.950 0.332 0.000 2.588 130 F HA 0.765 5.292 4.527 0.001 0.000 0.310 130 F C -0.161 175.806 175.800 0.279 0.000 1.082 130 F CA -1.715 56.443 58.000 0.263 0.000 0.929 130 F CB 0.842 39.947 39.000 0.177 0.000 1.254 130 F HN 0.204 nan 8.300 nan 0.000 0.455 131 S N 0.261 116.196 115.700 0.393 0.000 2.562 131 S HA 0.416 4.886 4.470 0.001 0.000 0.275 131 S C -0.767 174.072 174.600 0.398 0.000 1.281 131 S CA -0.440 57.944 58.200 0.306 0.000 1.045 131 S CB 1.438 64.789 63.200 0.251 0.000 0.962 131 S HN 0.764 nan 8.310 nan 0.000 0.503 132 D N 2.284 122.886 120.400 0.335 0.000 2.749 132 D HA 0.398 5.038 4.640 0.001 0.000 0.338 132 D C -2.283 174.096 176.300 0.131 0.000 1.236 132 D CA -1.823 52.358 54.000 0.301 0.000 0.845 132 D CB 0.830 41.899 40.800 0.448 0.000 1.080 132 D HN 0.348 nan 8.370 nan 0.000 0.497 133 P HA 0.149 nan 4.420 nan 0.000 0.307 133 P C 0.495 177.710 177.300 -0.142 0.000 1.306 133 P CA -0.176 62.887 63.100 -0.061 0.000 0.742 133 P CB 0.871 32.535 31.700 -0.061 0.000 1.349 134 T N -2.799 111.564 114.554 -0.318 0.000 3.132 134 T HA 0.183 4.533 4.350 0.001 0.000 0.274 134 T C 0.907 175.430 174.700 -0.295 0.000 1.011 134 T CA -0.099 61.837 62.100 -0.274 0.000 0.899 134 T CB -0.820 67.903 68.868 -0.241 0.000 1.089 134 T HN 0.049 nan 8.240 nan 0.000 0.543 135 Y N 1.285 121.482 120.300 -0.171 0.000 2.081 135 Y HA -0.035 4.515 4.550 0.000 0.000 0.280 135 Y C 2.709 178.394 175.900 -0.358 0.000 1.163 135 Y CA 1.721 59.697 58.100 -0.208 0.000 1.135 135 Y CB -1.065 37.314 38.460 -0.135 0.000 0.970 135 Y HN 0.364 nan 8.280 nan 0.000 0.498 136 G N 0.189 108.655 108.800 -0.555 0.000 2.485 136 G HA2 -0.227 3.733 3.960 0.001 0.000 0.221 136 G HA3 -0.227 3.733 3.960 0.001 0.000 0.221 136 G C 1.492 176.204 174.900 -0.313 0.000 1.115 136 G CA 1.457 46.096 45.100 -0.768 0.000 0.751 136 G HN 0.627 nan 8.290 nan 0.000 0.567 137 I N -3.690 116.748 120.570 -0.220 0.000 3.854 137 I HA 0.288 4.458 4.170 0.001 0.000 0.312 137 I C 1.023 177.077 176.117 -0.105 0.000 1.273 137 I CA 0.340 61.560 61.300 -0.134 0.000 1.298 137 I CB 0.293 38.227 38.000 -0.109 0.000 1.071 137 I HN -0.221 nan 8.210 nan 0.000 0.428 138 D N 2.021 122.355 120.400 -0.111 0.000 2.271 138 D HA 0.065 4.706 4.640 0.001 0.000 0.206 138 D C 0.322 176.589 176.300 -0.055 0.000 0.967 138 D CA 0.955 54.907 54.000 -0.081 0.000 0.867 138 D CB 0.237 40.982 40.800 -0.091 0.000 0.960 138 D HN 0.368 nan 8.370 nan 0.000 0.509 139 K N 1.668 122.034 120.400 -0.057 0.000 2.404 139 K HA 0.196 4.516 4.320 0.001 0.000 0.257 139 K C -1.813 174.746 176.600 -0.068 0.000 1.026 139 K CA -1.575 54.685 56.287 -0.045 0.000 0.951 139 K CB 2.562 35.047 32.500 -0.025 0.000 1.203 139 K HN -0.168 nan 8.250 nan 0.000 0.446 140 P HA -0.189 nan 4.420 nan 0.000 0.219 140 P C 0.088 177.358 177.300 -0.049 0.000 1.146 140 P CA 1.294 64.373 63.100 -0.034 0.000 0.808 140 P CB 0.391 32.093 31.700 0.002 0.000 0.779 141 E N 0.015 120.194 120.200 -0.035 0.000 2.347 141 E HA -0.088 4.263 4.350 0.001 0.000 0.196 141 E C 1.421 177.987 176.600 -0.056 0.000 1.008 141 E CA 0.752 57.153 56.400 0.002 0.000 0.852 141 E CB -0.501 29.212 29.700 0.022 0.000 0.783 141 E HN 0.466 nan 8.360 nan 0.000 0.505 142 E N -0.134 119.966 120.200 -0.167 0.000 2.548 142 E HA 0.315 4.665 4.350 0.001 0.000 0.206 142 E C 0.460 176.770 176.600 -0.483 0.000 1.005 142 E CA 0.032 56.330 56.400 -0.169 0.000 0.951 142 E CB 1.044 30.772 29.700 0.046 0.000 1.035 142 E HN 0.198 nan 8.360 nan 0.000 0.470 143 G N 0.054 108.334 108.800 -0.866 0.000 2.435 143 G HA2 0.101 4.062 3.960 0.001 0.000 0.296 143 G HA3 0.101 4.062 3.960 0.001 0.000 0.296 143 G C -1.361 173.285 174.900 -0.424 0.000 1.240 143 G CA -0.679 43.940 45.100 -0.801 0.000 0.872 143 G HN 0.033 nan 8.290 nan 0.000 0.480 144 Y N 1.674 121.936 120.300 -0.063 0.000 2.720 144 Y HA 0.512 5.062 4.550 0.001 0.000 0.277 144 Y C 1.529 177.411 175.900 -0.029 0.000 1.144 144 Y CA -0.249 57.849 58.100 -0.003 0.000 1.221 144 Y CB 0.188 38.671 38.460 0.039 0.000 1.163 144 Y HN 1.442 nan 8.280 nan 0.000 0.537 145 G N 0.229 109.063 108.800 0.058 0.000 2.645 145 G HA2 0.260 4.221 3.960 0.001 0.000 0.239 145 G HA3 0.260 4.221 3.960 0.001 0.000 0.239 145 G C 0.084 174.989 174.900 0.009 0.000 1.331 145 G CA -0.006 45.104 45.100 0.017 0.000 0.890 145 G HN 1.290 nan 8.290 nan 0.000 0.572 146 G N -1.556 107.241 108.800 -0.004 0.000 2.428 146 G HA2 0.581 4.542 3.960 0.001 0.000 0.681 146 G HA3 0.581 4.542 3.960 0.001 0.000 0.681 146 G C -0.495 174.385 174.900 -0.033 0.000 1.340 146 G CA 0.818 45.909 45.100 -0.015 0.000 0.915 146 G HN 1.875 nan 8.290 nan 0.000 0.645 150 L N 3.024 124.180 121.223 -0.112 0.000 2.439 150 L HA 0.213 4.553 4.340 0.001 0.000 0.261 150 L C -1.373 175.340 176.870 -0.261 0.000 1.153 150 L CA -1.316 53.398 54.840 -0.211 0.000 0.808 150 L CB 0.152 41.983 42.059 -0.379 0.000 1.126 150 L HN -0.057 nan 8.230 nan 0.000 0.460 151 P HA 0.051 nan 4.420 nan 0.000 0.226 151 P C 0.266 177.440 177.300 -0.210 0.000 1.153 151 P CA 0.401 63.423 63.100 -0.129 0.000 0.777 151 P CB 0.343 32.099 31.700 0.093 0.000 0.794 152 G N -1.107 107.357 108.800 -0.560 0.000 2.634 152 G HA2 0.519 4.480 3.960 0.001 0.000 0.309 152 G HA3 0.519 4.480 3.960 0.001 0.000 0.309 152 G C -1.582 172.877 174.900 -0.735 0.000 1.299 152 G CA -0.883 43.926 45.100 -0.484 0.000 0.798 152 G HN -0.143 nan 8.290 nan 0.000 0.490 153 R N 0.103 120.364 120.500 -0.399 0.000 2.358 153 R HA 0.397 4.737 4.340 0.001 0.000 0.309 153 R C -1.195 175.122 176.300 0.028 0.000 1.026 153 R CA -0.523 55.451 56.100 -0.209 0.000 0.909 153 R CB 1.396 31.628 30.300 -0.114 0.000 1.153 153 R HN 0.419 nan 8.270 nan 0.000 0.515 154 W N 1.691 122.941 121.300 -0.084 0.000 2.671 154 W HA 0.490 5.150 4.660 0.001 0.000 0.360 154 W C -0.222 176.145 176.519 -0.254 0.000 1.128 154 W CA -1.037 56.136 57.345 -0.286 0.000 1.184 154 W CB 0.890 29.956 29.460 -0.656 0.000 1.415 154 W HN 0.034 nan 8.180 nan 0.000 0.604 155 V N 2.367 122.203 119.914 -0.131 0.000 2.398 155 V HA 0.355 4.475 4.120 0.001 0.000 0.286 155 V C -0.566 175.261 176.094 -0.445 0.000 1.026 155 V CA -0.674 61.542 62.300 -0.140 0.000 0.868 155 V CB 0.450 32.248 31.823 -0.042 0.000 0.982 155 V HN 0.224 nan 8.190 nan 0.000 0.443 156 F N 3.476 123.066 119.950 -0.601 0.000 2.440 156 F HA 0.668 5.195 4.527 0.001 0.000 0.328 156 F C 0.484 175.746 175.800 -0.897 0.000 1.070 156 F CA -0.616 56.873 58.000 -0.852 0.000 1.011 156 F CB 1.464 39.651 39.000 -1.355 0.000 1.226 156 F HN 0.295 nan 8.300 nan 0.000 0.491 157 R N 3.117 123.203 120.500 -0.690 0.000 2.439 157 R HA 0.449 4.789 4.340 0.001 0.000 0.310 157 R C -1.933 174.154 176.300 -0.354 0.000 0.955 157 R CA -0.563 54.984 56.100 -0.922 0.000 0.853 157 R CB 1.144 30.624 30.300 -1.367 0.000 1.171 157 R HN 0.746 nan 8.270 nan 0.000 0.449 158 L N 4.785 125.918 121.223 -0.149 0.000 2.283 158 L HA 0.465 4.805 4.340 0.001 0.000 0.281 158 L C -0.200 176.674 176.870 0.006 0.000 1.033 158 L CA -0.311 54.550 54.840 0.034 0.000 0.848 158 L CB 1.186 43.358 42.059 0.189 0.000 1.226 158 L HN 0.856 nan 8.230 nan 0.000 0.429 159 A N 6.545 129.361 122.820 -0.007 0.000 2.445 159 A HA 0.324 4.644 4.320 0.001 0.000 0.242 159 A C -1.673 175.935 177.584 0.040 0.000 1.075 159 A CA -0.909 51.136 52.037 0.014 0.000 0.777 159 A CB -0.044 18.962 19.000 0.010 0.000 1.013 159 A HN 0.678 nan 8.150 nan 0.000 0.493 160 P HA -0.133 nan 4.420 nan 0.000 0.223 160 P C 0.513 177.836 177.300 0.039 0.000 1.144 160 P CA 1.514 64.640 63.100 0.043 0.000 0.783 160 P CB 0.072 31.792 31.700 0.033 0.000 0.771 161 D N -1.715 118.706 120.400 0.035 0.000 2.340 161 D HA 0.056 4.697 4.640 0.001 0.000 0.220 161 D C 1.429 177.753 176.300 0.039 0.000 1.039 161 D CA 0.614 54.634 54.000 0.033 0.000 0.866 161 D CB -0.878 39.939 40.800 0.028 0.000 0.913 161 D HN 0.203 nan 8.370 nan 0.000 0.523 162 G N -0.273 108.555 108.800 0.046 0.000 2.176 162 G HA2 -0.269 3.691 3.960 0.001 0.000 0.253 162 G HA3 -0.269 3.691 3.960 0.001 0.000 0.253 162 G C 0.403 175.340 174.900 0.061 0.000 0.979 162 G CA 0.296 45.429 45.100 0.055 0.000 0.641 162 G HN 0.442 nan 8.290 nan 0.000 0.530 163 T N 1.180 115.765 114.554 0.052 0.000 2.829 163 T HA 0.394 4.745 4.350 0.001 0.000 0.293 163 T C 0.087 174.830 174.700 0.070 0.000 0.970 163 T CA 0.496 62.630 62.100 0.058 0.000 1.168 163 T CB 1.312 70.203 68.868 0.039 0.000 0.911 163 T HN 0.607 nan 8.240 nan 0.000 0.535 164 L N 4.872 126.170 121.223 0.126 0.000 2.322 164 L HA 0.668 5.009 4.340 0.001 0.000 0.281 164 L C 0.002 177.008 176.870 0.227 0.000 1.014 164 L CA -0.024 54.920 54.840 0.174 0.000 0.815 164 L CB 1.443 43.663 42.059 0.268 0.000 1.247 164 L HN 0.727 nan 8.230 nan 0.000 0.421 165 S N 3.344 119.073 115.700 0.048 0.000 2.627 165 S HA 0.945 5.415 4.470 0.001 0.000 0.283 165 S C -0.743 173.607 174.600 -0.418 0.000 1.127 165 S CA -0.360 57.798 58.200 -0.069 0.000 0.863 165 S CB 1.784 64.916 63.200 -0.113 0.000 1.121 165 S HN 1.021 nan 8.310 nan 0.000 0.479 166 A N 1.630 124.041 122.820 -0.682 0.000 2.709 166 A HA 0.700 5.020 4.320 0.001 0.000 0.332 166 A C -2.357 174.777 177.584 -0.751 0.000 1.241 166 A CA -1.602 49.809 52.037 -1.043 0.000 0.782 166 A CB 0.373 18.420 19.000 -1.589 0.000 1.109 166 A HN 0.607 nan 8.150 nan 0.000 0.472 167 P HA 0.075 nan 4.420 nan 0.000 0.224 167 P C 0.123 177.221 177.300 -0.336 0.000 1.157 167 P CA 0.787 63.686 63.100 -0.334 0.000 0.799 167 P CB 0.231 31.839 31.700 -0.153 0.000 0.809 168 I N 0.473 120.803 120.570 -0.400 0.000 2.359 168 I HA 0.271 4.442 4.170 0.001 0.000 0.284 168 I C 1.047 176.927 176.117 -0.396 0.000 1.018 168 I CA -0.350 60.726 61.300 -0.373 0.000 1.173 168 I CB 1.303 39.035 38.000 -0.446 0.000 1.326 168 I HN -0.222 nan 8.210 nan 0.000 0.462 169 R N 2.953 123.228 120.500 -0.375 0.000 2.535 169 R HA 0.068 4.409 4.340 0.001 0.000 0.323 169 R C 0.158 176.406 176.300 -0.086 0.000 0.979 169 R CA 0.018 55.881 56.100 -0.396 0.000 1.120 169 R CB 0.406 30.252 30.300 -0.758 0.000 1.306 169 R HN 0.615 nan 8.270 nan 0.000 0.540 170 D N 0.014 120.358 120.400 -0.093 0.000 2.368 170 D HA 0.035 4.675 4.640 0.001 0.000 0.218 170 D C 0.275 176.489 176.300 -0.145 0.000 1.112 170 D CA -0.174 53.758 54.000 -0.113 0.000 0.834 170 D CB 0.358 41.053 40.800 -0.174 0.000 0.953 170 D HN -0.183 nan 8.370 nan 0.000 0.505 171 R N 0.238 120.697 120.500 -0.068 0.000 2.536 171 R HA 0.366 4.706 4.340 0.001 0.000 0.279 171 R C 1.091 177.373 176.300 -0.029 0.000 1.001 171 R CA -0.642 55.412 56.100 -0.077 0.000 1.027 171 R CB 2.006 32.299 30.300 -0.012 0.000 1.096 171 R HN -0.109 nan 8.270 nan 0.000 0.502 172 V N 1.483 121.377 119.914 -0.032 0.000 2.300 172 V HA -0.027 4.094 4.120 0.001 0.000 0.241 172 V C 0.548 176.631 176.094 -0.018 0.000 1.034 172 V CA 1.523 63.811 62.300 -0.020 0.000 1.021 172 V CB -0.088 31.729 31.823 -0.010 0.000 0.662 172 V HN 0.606 nan 8.190 nan 0.000 0.458 173 K N 1.115 121.525 120.400 0.016 0.000 2.827 173 K HA 0.293 4.614 4.320 0.001 0.000 0.186 173 K C -2.825 173.840 176.600 0.108 0.000 1.093 173 K CA -1.561 54.738 56.287 0.019 0.000 0.993 173 K CB 1.757 34.258 32.500 0.001 0.000 1.199 173 K HN 0.247 nan 8.250 nan 0.000 0.598 174 P HA -0.019 nan 4.420 nan 0.000 0.268 174 P C -0.631 176.782 177.300 0.187 0.000 1.205 174 P CA 0.268 63.452 63.100 0.139 0.000 0.771 174 P CB 1.215 32.981 31.700 0.111 0.000 0.858 175 N N 1.760 120.578 118.700 0.197 0.000 3.342 175 N HA 0.116 4.856 4.740 0.001 0.000 0.211 175 N C 0.391 176.018 175.510 0.195 0.000 1.380 175 N CA 0.297 53.481 53.050 0.223 0.000 1.192 175 N CB -0.106 38.518 38.487 0.229 0.000 1.060 175 N HN 0.420 nan 8.380 nan 0.000 0.743 176 G N 1.480 110.382 108.800 0.169 0.000 2.467 176 G HA2 0.544 4.505 3.960 0.001 0.000 0.257 176 G HA3 0.544 4.505 3.960 0.001 0.000 0.257 176 G C -0.717 174.265 174.900 0.136 0.000 1.227 176 G CA -0.030 45.165 45.100 0.158 0.000 0.835 176 G HN 0.311 nan 8.290 nan 0.000 0.556 177 L N 0.471 121.772 121.223 0.128 0.000 2.409 177 L HA 0.787 5.128 4.340 0.001 0.000 0.262 177 L C -0.114 176.789 176.870 0.054 0.000 0.992 177 L CA -0.992 53.882 54.840 0.056 0.000 0.817 177 L CB 2.464 44.558 42.059 0.059 0.000 1.350 177 L HN 0.744 nan 8.230 nan 0.000 0.411 178 A N 1.762 124.554 122.820 -0.046 0.000 2.532 178 A HA 0.701 5.022 4.320 0.001 0.000 0.296 178 A C -1.427 176.081 177.584 -0.127 0.000 1.058 178 A CA -0.454 51.594 52.037 0.017 0.000 0.729 178 A CB 0.853 19.935 19.000 0.136 0.000 1.285 178 A HN 0.429 nan 8.150 nan 0.000 0.396 179 F N 1.450 121.395 119.950 -0.008 0.000 2.418 179 F HA 0.485 5.013 4.527 0.001 0.000 0.341 179 F C 0.745 176.546 175.800 0.001 0.000 1.120 179 F CA 0.297 58.267 58.000 -0.050 0.000 1.232 179 F CB 0.821 39.774 39.000 -0.077 0.000 1.175 179 F HN 0.435 nan 8.300 nan 0.000 0.569 180 L N 4.632 125.952 121.223 0.161 0.000 2.416 180 L HA 0.298 4.638 4.340 0.001 0.000 0.262 180 L C -1.222 175.723 176.870 0.125 0.000 1.093 180 L CA -1.754 53.155 54.840 0.114 0.000 0.801 180 L CB 1.042 43.130 42.059 0.048 0.000 1.191 180 L HN 0.412 nan 8.230 nan 0.000 0.459 181 P HA -0.154 nan 4.420 nan 0.000 0.221 181 P C 1.254 178.596 177.300 0.069 0.000 1.145 181 P CA 1.150 64.296 63.100 0.078 0.000 0.795 181 P CB 0.029 31.766 31.700 0.062 0.000 0.775 182 S N -1.416 114.323 115.700 0.065 0.000 2.474 182 S HA 0.101 4.571 4.470 0.001 0.000 0.235 182 S C 1.828 176.466 174.600 0.064 0.000 0.997 182 S CA 0.964 59.197 58.200 0.055 0.000 0.949 182 S CB -1.362 61.864 63.200 0.042 0.000 0.766 182 S HN 0.331 nan 8.310 nan 0.000 0.517 183 G N 1.044 109.900 108.800 0.093 0.000 2.175 183 G HA2 -0.257 3.704 3.960 0.001 0.000 0.244 183 G HA3 -0.257 3.704 3.960 0.001 0.000 0.244 183 G C -0.091 174.924 174.900 0.192 0.000 0.982 183 G CA 0.018 45.187 45.100 0.115 0.000 0.641 183 G HN 0.626 nan 8.290 nan 0.000 0.527 184 N N -0.459 118.310 118.700 0.115 0.000 2.408 184 N HA 0.610 5.350 4.740 0.001 0.000 0.260 184 N C -0.580 174.893 175.510 -0.062 0.000 1.242 184 N CA -0.394 52.678 53.050 0.038 0.000 0.959 184 N CB 1.126 39.613 38.487 -0.001 0.000 1.201 184 N HN 0.216 nan 8.380 nan 0.000 0.511 185 L N 1.442 122.543 121.223 -0.203 0.000 2.346 185 L HA 0.489 4.830 4.340 0.001 0.000 0.276 185 L C -1.428 175.325 176.870 -0.195 0.000 1.006 185 L CA -0.448 54.118 54.840 -0.458 0.000 0.817 185 L CB 1.336 42.908 42.059 -0.812 0.000 1.272 185 L HN 0.403 nan 8.230 nan 0.000 0.421 186 L N 5.374 126.483 121.223 -0.191 0.000 2.309 186 L HA 0.679 5.020 4.340 0.001 0.000 0.282 186 L C -0.921 175.947 176.870 -0.003 0.000 1.036 186 L CA -0.879 53.937 54.840 -0.040 0.000 0.806 186 L CB 1.790 43.863 42.059 0.024 0.000 1.220 186 L HN 0.320 nan 8.230 nan 0.000 0.429 187 V N 1.489 121.475 119.914 0.120 0.000 2.482 187 V HA 0.274 4.395 4.120 0.001 0.000 0.295 187 V C 0.085 176.285 176.094 0.176 0.000 1.026 187 V CA -0.670 61.719 62.300 0.149 0.000 0.856 187 V CB 1.770 33.717 31.823 0.207 0.000 1.001 187 V HN 0.886 nan 8.190 nan 0.000 0.424 188 S N 2.484 118.258 115.700 0.124 0.000 2.584 188 S HA 0.528 4.998 4.470 0.001 0.000 0.273 188 S C -0.584 174.117 174.600 0.169 0.000 1.311 188 S CA -0.484 57.772 58.200 0.094 0.000 1.034 188 S CB 1.660 64.907 63.200 0.077 0.000 0.939 188 S HN 0.769 nan 8.310 nan 0.000 0.513 189 D N 1.019 121.522 120.400 0.170 0.000 2.620 189 D HA 0.260 4.900 4.640 0.001 0.000 0.252 189 D C 0.484 176.875 176.300 0.152 0.000 1.207 189 D CA -0.468 53.652 54.000 0.199 0.000 0.884 189 D CB 1.823 42.803 40.800 0.300 0.000 1.262 189 D HN 0.696 nan 8.370 nan 0.000 0.552 190 T N 0.178 114.835 114.554 0.170 0.000 3.188 190 T HA 0.263 4.613 4.350 0.001 0.000 0.250 190 T C 1.346 176.139 174.700 0.155 0.000 1.077 190 T CA 0.206 62.409 62.100 0.171 0.000 0.967 190 T CB 0.589 69.592 68.868 0.226 0.000 1.006 190 T HN 0.310 nan 8.240 nan 0.000 0.552 191 G N 0.849 109.720 108.800 0.118 0.000 2.645 191 G HA2 0.024 3.984 3.960 0.001 0.000 0.207 191 G HA3 0.024 3.984 3.960 0.001 0.000 0.207 191 G C 1.247 176.189 174.900 0.070 0.000 1.145 191 G CA 0.040 45.184 45.100 0.074 0.000 0.831 191 G HN 0.374 nan 8.290 nan 0.000 0.563 192 D N 0.986 121.444 120.400 0.096 0.000 2.277 192 D HA -0.044 4.596 4.640 0.001 0.000 0.208 192 D C 0.366 176.720 176.300 0.090 0.000 0.962 192 D CA 0.258 54.327 54.000 0.115 0.000 0.865 192 D CB -0.003 40.942 40.800 0.243 0.000 0.939 192 D HN 0.086 nan 8.370 nan 0.000 0.510 193 N N -0.252 118.494 118.700 0.076 0.000 2.738 193 N HA -0.183 4.558 4.740 0.001 0.000 0.249 193 N C -0.682 174.815 175.510 -0.022 0.000 1.047 193 N CA 0.995 54.066 53.050 0.035 0.000 0.707 193 N CB -1.446 37.060 38.487 0.032 0.000 0.937 193 N HN 0.268 nan 8.380 nan 0.000 0.545 194 A N -1.247 121.531 122.820 -0.070 0.000 2.594 194 A HA 0.793 5.113 4.320 0.001 0.000 0.291 194 A C -0.276 177.033 177.584 -0.458 0.000 1.105 194 A CA -0.465 51.394 52.037 -0.296 0.000 0.694 194 A CB 1.412 20.175 19.000 -0.394 0.000 1.291 194 A HN 0.011 nan 8.150 nan 0.000 0.410 195 T N 2.084 116.216 114.554 -0.704 0.000 2.794 195 T HA 0.587 4.937 4.350 0.001 0.000 0.280 195 T C -0.650 173.688 174.700 -0.602 0.000 0.987 195 T CA -0.143 61.552 62.100 -0.674 0.000 0.993 195 T CB 0.250 68.458 68.868 -1.099 0.000 0.939 195 T HN 0.545 nan 8.240 nan 0.000 0.449 196 H N 1.874 120.905 119.070 -0.064 0.000 2.573 196 H HA 0.551 5.107 4.556 0.001 0.000 0.351 196 H C -0.061 175.231 175.328 -0.059 0.000 1.163 196 H CA -0.791 55.255 56.048 -0.003 0.000 1.205 196 H CB 2.064 31.957 29.762 0.217 0.000 1.605 196 H HN 0.402 nan 8.280 nan 0.000 0.525 197 R N 1.658 122.075 120.500 -0.138 0.000 2.562 197 R HA 0.383 4.723 4.340 0.001 0.000 0.298 197 R C -1.634 174.448 176.300 -0.364 0.000 0.961 197 R CA -0.538 55.443 56.100 -0.199 0.000 0.881 197 R CB 1.058 31.198 30.300 -0.268 0.000 1.159 197 R HN 0.519 nan 8.270 nan 0.000 0.450 198 Y N 1.530 121.765 120.300 -0.109 0.000 2.477 198 Y HA 0.416 4.967 4.550 0.001 0.000 0.347 198 Y C -0.319 175.531 175.900 -0.085 0.000 0.981 198 Y CA -0.708 57.349 58.100 -0.071 0.000 1.033 198 Y CB 2.039 40.474 38.460 -0.043 0.000 1.245 198 Y HN 0.499 nan 8.280 nan 0.000 0.455 199 C N 4.086 123.446 119.300 0.101 0.000 2.365 199 C HA 0.721 5.182 4.460 0.001 0.000 0.351 199 C C -0.394 174.653 174.990 0.095 0.000 1.240 199 C CA -0.910 58.147 59.018 0.065 0.000 2.062 199 C CB -0.197 27.565 27.740 0.037 0.000 2.387 199 C HN 0.561 nan 8.230 nan 0.000 0.537 200 L N 3.915 125.188 121.223 0.083 0.000 2.362 200 L HA 0.502 4.843 4.340 0.001 0.000 0.275 200 L C 0.295 177.225 176.870 0.099 0.000 0.998 200 L CA -0.382 54.525 54.840 0.111 0.000 0.820 200 L CB 0.902 43.043 42.059 0.136 0.000 1.270 200 L HN 0.866 nan 8.230 nan 0.000 0.415 201 N N 1.829 120.587 118.700 0.097 0.000 2.460 201 N HA 0.368 5.108 4.740 0.001 0.000 0.296 201 N C 0.380 175.938 175.510 0.080 0.000 1.319 201 N CA -0.624 52.471 53.050 0.076 0.000 0.945 201 N CB 0.579 39.103 38.487 0.062 0.000 1.096 201 N HN 0.651 nan 8.380 nan 0.000 0.538 202 A N 0.364 123.221 122.820 0.062 0.000 3.017 202 A HA 0.034 4.355 4.320 0.001 0.000 0.283 202 A C 0.501 178.125 177.584 0.067 0.000 1.892 202 A CA -0.293 51.778 52.037 0.058 0.000 1.469 202 A CB -0.980 18.045 19.000 0.042 0.000 0.999 202 A HN 0.719 nan 8.150 nan 0.000 0.605 203 R N -0.294 120.262 120.500 0.093 0.000 4.018 203 R HA -0.254 4.086 4.340 0.001 0.000 0.412 203 R C 0.877 177.235 176.300 0.096 0.000 1.112 203 R CA 1.645 57.810 56.100 0.108 0.000 1.358 203 R CB -2.551 27.793 30.300 0.073 0.000 1.925 203 R HN 1.010 nan 8.270 nan 0.000 0.561 204 G N 0.329 109.177 108.800 0.079 0.000 2.529 204 G HA2 0.148 4.109 3.960 0.001 0.000 0.234 204 G HA3 0.148 4.109 3.960 0.001 0.000 0.234 204 G C 0.408 175.355 174.900 0.078 0.000 1.527 204 G CA 0.165 45.299 45.100 0.057 0.000 1.062 204 G HN 0.271 nan 8.290 nan 0.000 0.558 205 E N -1.321 118.911 120.200 0.055 0.000 4.127 205 E HA 0.391 4.741 4.350 0.001 0.000 0.334 205 E C 0.314 176.982 176.600 0.113 0.000 1.483 205 E CA 0.207 56.641 56.400 0.057 0.000 1.817 205 E CB 0.483 30.186 29.700 0.006 0.000 1.406 205 E HN 0.541 nan 8.360 nan 0.000 0.813 206 T N -1.524 113.094 114.554 0.107 0.000 2.887 206 T HA 0.497 4.848 4.350 0.001 0.000 0.292 206 T C -0.964 173.842 174.700 0.177 0.000 1.087 206 T CA -1.012 61.183 62.100 0.158 0.000 1.009 206 T CB 1.728 70.684 68.868 0.146 0.000 1.203 206 T HN 0.223 nan 8.240 nan 0.000 0.518 207 E N 1.034 121.365 120.200 0.219 0.000 2.241 207 E HA 0.213 4.563 4.350 0.001 0.000 0.263 207 E C -1.539 175.168 176.600 0.179 0.000 0.882 207 E CA -0.647 55.863 56.400 0.183 0.000 0.769 207 E CB 1.909 31.664 29.700 0.090 0.000 1.185 207 E HN 0.754 nan 8.360 nan 0.000 0.415 208 Y N 3.074 123.377 120.300 0.005 0.000 2.721 208 Y HA -0.109 4.441 4.550 0.001 0.000 0.329 208 Y C 1.047 176.802 175.900 -0.242 0.000 1.211 208 Y CA 0.926 58.812 58.100 -0.356 0.000 1.512 208 Y CB 0.496 38.805 38.460 -0.251 0.000 1.249 208 Y HN 0.352 nan 8.280 nan 0.000 0.549 209 Q N 4.443 123.731 119.800 -0.853 0.000 2.378 209 Q HA 0.324 4.665 4.340 0.001 0.000 0.216 209 Q C 0.833 176.414 176.000 -0.699 0.000 0.892 209 Q CA 0.720 56.184 55.803 -0.566 0.000 0.931 209 Q CB 0.776 29.320 28.738 -0.323 0.000 1.086 209 Q HN 1.010 nan 8.270 nan 0.000 0.528 210 G N -0.070 107.924 108.800 -1.345 0.000 2.353 210 G HA2 -0.121 3.840 3.960 0.001 0.000 0.615 210 G HA3 -0.121 3.840 3.960 0.001 0.000 0.615 210 G C -1.107 173.600 174.900 -0.322 0.000 1.280 210 G CA -0.686 43.958 45.100 -0.759 0.000 1.000 210 G HN -0.067 nan 8.290 nan 0.000 0.516 211 V N 1.110 121.005 119.914 -0.033 0.000 2.479 211 V HA 0.280 4.400 4.120 0.001 0.000 0.281 211 V C 1.504 177.565 176.094 -0.056 0.000 1.031 211 V CA 1.004 63.261 62.300 -0.072 0.000 1.038 211 V CB 1.031 32.816 31.823 -0.064 0.000 0.981 211 V HN 0.877 nan 8.190 nan 0.000 0.478 212 H N 5.165 124.124 119.070 -0.185 0.000 2.384 212 H HA 0.240 4.796 4.556 0.001 0.000 0.300 212 H C 0.146 175.561 175.328 0.144 0.000 1.057 212 H CA 1.349 57.386 56.048 -0.018 0.000 1.370 212 H CB 0.342 30.138 29.762 0.058 0.000 1.417 212 H HN 0.640 nan 8.280 nan 0.000 0.527 213 F N -2.448 117.471 119.950 -0.051 0.000 2.744 213 F HA 0.466 4.993 4.527 0.001 0.000 0.311 213 F C -1.170 174.593 175.800 -0.061 0.000 1.144 213 F CA -0.738 57.215 58.000 -0.078 0.000 0.938 213 F CB 0.741 39.699 39.000 -0.069 0.000 1.292 213 F HN -0.031 nan 8.300 nan 0.000 0.444 214 T N -0.038 114.579 114.554 0.106 0.000 2.924 214 T HA 0.806 5.156 4.350 0.001 0.000 0.291 214 T C -0.746 174.075 174.700 0.202 0.000 1.045 214 T CA -0.403 61.727 62.100 0.051 0.000 1.015 214 T CB 1.603 70.472 68.868 0.002 0.000 1.103 214 T HN 1.640 nan 8.240 nan 0.000 0.496 215 V N -0.831 119.171 119.914 0.146 0.000 2.769 215 V HA 0.852 4.972 4.120 0.001 0.000 0.312 215 V C -0.853 175.296 176.094 0.092 0.000 1.058 215 V CA -0.975 61.409 62.300 0.140 0.000 0.952 215 V CB 1.366 33.175 31.823 -0.023 0.000 1.019 215 V HN 1.085 nan 8.190 nan 0.000 0.445 216 E N 3.779 124.066 120.200 0.145 0.000 2.275 216 E HA 0.534 4.885 4.350 0.001 0.000 0.270 216 E C -2.871 173.822 176.600 0.155 0.000 0.882 216 E CA -1.699 54.762 56.400 0.102 0.000 0.758 216 E CB 2.734 32.471 29.700 0.062 0.000 1.195 216 E HN 0.746 nan 8.360 nan 0.000 0.419 217 P HA 0.371 nan 4.420 nan 0.000 0.278 217 P C 0.493 177.812 177.300 0.032 0.000 1.266 217 P CA 0.195 63.327 63.100 0.053 0.000 0.807 217 P CB 0.919 32.642 31.700 0.038 0.000 1.094 218 G N 0.547 109.362 108.800 0.025 0.000 2.553 218 G HA2 -0.118 3.843 3.960 0.001 0.000 0.242 218 G HA3 -0.118 3.843 3.960 0.001 0.000 0.242 218 G C -0.988 173.920 174.900 0.014 0.000 1.277 218 G CA 0.256 45.368 45.100 0.021 0.000 0.910 218 G HN 0.970 nan 8.290 nan 0.000 0.576 219 K N -1.825 118.583 120.400 0.013 0.000 2.512 219 K HA 0.712 5.033 4.320 0.001 0.000 0.263 219 K C -0.942 175.666 176.600 0.013 0.000 0.966 219 K CA -0.702 55.594 56.287 0.015 0.000 0.851 219 K CB 1.562 34.084 32.500 0.035 0.000 1.395 219 K HN 0.529 nan 8.250 nan 0.000 0.440 220 T N 1.716 116.283 114.554 0.022 0.000 2.737 220 T HA -0.004 4.347 4.350 0.001 0.000 0.296 220 T C 0.003 174.748 174.700 0.074 0.000 0.922 220 T CA -0.132 62.000 62.100 0.053 0.000 1.079 220 T CB 0.685 69.610 68.868 0.096 0.000 0.892 220 T HN 0.582 nan 8.240 nan 0.000 0.514 221 D N 3.110 123.563 120.400 0.089 0.000 2.397 221 D HA 0.134 4.775 4.640 0.001 0.000 0.262 221 D C 1.230 177.607 176.300 0.128 0.000 1.323 221 D CA 0.312 54.380 54.000 0.113 0.000 0.999 221 D CB 0.020 40.895 40.800 0.125 0.000 0.971 221 D HN 0.599 nan 8.370 nan 0.000 0.338 222 G N 0.025 108.902 108.800 0.129 0.000 2.476 222 G HA2 0.495 4.455 3.960 0.001 0.000 0.269 222 G HA3 0.495 4.455 3.960 0.001 0.000 0.269 222 G C -0.566 174.428 174.900 0.157 0.000 1.195 222 G CA -0.112 45.074 45.100 0.144 0.000 0.843 222 G HN 0.366 nan 8.290 nan 0.000 0.545 223 L N -1.271 120.062 121.223 0.183 0.000 2.469 223 L HA 0.819 5.159 4.340 0.001 0.000 0.256 223 L C -0.628 176.382 176.870 0.234 0.000 1.006 223 L CA -1.777 53.198 54.840 0.225 0.000 0.832 223 L CB 1.419 43.642 42.059 0.272 0.000 1.421 223 L HN 0.403 nan 8.230 nan 0.000 0.410 224 R N 0.196 120.867 120.500 0.285 0.000 2.808 224 R HA 0.895 5.235 4.340 0.001 0.000 0.272 224 R C -1.430 175.088 176.300 0.363 0.000 0.995 224 R CA -0.881 55.399 56.100 0.300 0.000 0.917 224 R CB 2.531 33.009 30.300 0.296 0.000 1.217 224 R HN 0.554 nan 8.270 nan 0.000 0.471 225 V N 2.075 122.170 119.914 0.302 0.000 2.555 225 V HA 0.205 4.325 4.120 0.001 0.000 0.302 225 V C -0.096 176.101 176.094 0.172 0.000 1.038 225 V CA -0.840 61.629 62.300 0.281 0.000 0.887 225 V CB 1.971 33.916 31.823 0.205 0.000 0.991 225 V HN 0.832 nan 8.190 nan 0.000 0.434 226 D N 3.802 124.286 120.400 0.141 0.000 2.466 226 D HA 0.416 5.057 4.640 0.001 0.000 0.262 226 D C 1.120 177.358 176.300 -0.103 0.000 1.177 226 D CA -0.046 53.845 54.000 -0.182 0.000 1.035 226 D CB 1.470 42.082 40.800 -0.313 0.000 1.105 226 D HN 0.487 nan 8.370 nan 0.000 0.551 227 A N -0.347 122.354 122.820 -0.198 0.000 2.070 227 A HA 0.089 4.410 4.320 0.001 0.000 0.220 227 A C 1.912 179.469 177.584 -0.044 0.000 1.159 227 A CA 1.638 53.609 52.037 -0.110 0.000 0.656 227 A CB -1.143 17.771 19.000 -0.144 0.000 0.800 227 A HN 0.682 nan 8.150 nan 0.000 0.453 228 G N -2.539 106.247 108.800 -0.023 0.000 3.088 228 G HA2 0.384 4.344 3.960 0.001 0.000 0.217 228 G HA3 0.384 4.344 3.960 0.001 0.000 0.217 228 G C 1.065 175.993 174.900 0.047 0.000 1.159 228 G CA 0.507 45.614 45.100 0.012 0.000 0.760 228 G HN 1.583 nan 8.290 nan 0.000 0.550 229 G N -0.358 108.486 108.800 0.072 0.000 2.176 229 G HA2 -0.235 3.726 3.960 0.001 0.000 0.232 229 G HA3 -0.235 3.726 3.960 0.001 0.000 0.232 229 G C 0.408 175.387 174.900 0.132 0.000 0.986 229 G CA -0.014 45.143 45.100 0.096 0.000 0.643 229 G HN 0.419 nan 8.290 nan 0.000 0.522 230 L N 0.918 122.245 121.223 0.173 0.000 2.456 230 L HA 0.436 4.777 4.340 0.001 0.000 0.272 230 L C 0.935 177.992 176.870 0.312 0.000 1.189 230 L CA -0.193 54.763 54.840 0.193 0.000 0.846 230 L CB 0.666 42.860 42.059 0.226 0.000 1.111 230 L HN 0.091 nan 8.230 nan 0.000 0.475 231 I N 1.438 122.104 120.570 0.161 0.000 2.315 231 I HA 0.148 4.319 4.170 0.001 0.000 0.291 231 I C -0.940 175.273 176.117 0.161 0.000 1.006 231 I CA -0.131 61.291 61.300 0.203 0.000 1.265 231 I CB 0.829 38.854 38.000 0.042 0.000 1.387 231 I HN 0.434 nan 8.210 nan 0.000 0.475 232 W N 6.206 127.591 121.300 0.142 0.000 2.296 232 W HA 0.673 5.333 4.660 0.001 0.000 0.316 232 W C -0.115 176.478 176.519 0.123 0.000 1.022 232 W CA -0.521 56.913 57.345 0.150 0.000 1.324 232 W CB 1.444 31.029 29.460 0.208 0.000 1.227 232 W HN 0.413 nan 8.180 nan 0.000 0.409 233 A N 2.782 125.741 122.820 0.232 0.000 2.343 233 A HA 0.717 5.037 4.320 0.001 0.000 0.316 233 A C 0.199 177.841 177.584 0.097 0.000 1.104 233 A CA -0.667 51.485 52.037 0.193 0.000 0.768 233 A CB 0.678 19.805 19.000 0.211 0.000 1.213 233 A HN 0.517 nan 8.150 nan 0.000 0.456 234 S N 1.392 117.142 115.700 0.084 0.000 2.584 234 S HA 0.726 5.197 4.470 0.001 0.000 0.270 234 S C 0.286 174.829 174.600 -0.095 0.000 1.346 234 S CA 0.277 58.481 58.200 0.006 0.000 1.018 234 S CB 1.129 64.348 63.200 0.032 0.000 0.899 234 S HN 2.285 nan 8.310 nan 0.000 0.542 235 A N 1.132 123.865 122.820 -0.146 0.000 2.493 235 A HA 0.780 5.101 4.320 0.001 0.000 0.300 235 A C 0.880 178.410 177.584 -0.090 0.000 1.152 235 A CA -0.438 51.472 52.037 -0.211 0.000 0.643 235 A CB 0.000 18.607 19.000 -0.654 0.000 1.316 235 A HN 1.237 nan 8.150 nan 0.000 0.469 236 G N -0.241 108.530 108.800 -0.050 0.000 2.422 236 G HA2 -0.021 3.939 3.960 0.001 0.000 0.218 236 G HA3 -0.021 3.939 3.960 0.001 0.000 0.218 236 G C 0.524 175.417 174.900 -0.012 0.000 1.140 236 G CA 1.752 46.850 45.100 -0.003 0.000 0.775 236 G HN 0.914 nan 8.290 nan 0.000 0.545 237 D N -0.867 119.540 120.400 0.012 0.000 2.395 237 D HA 0.383 5.023 4.640 0.001 0.000 0.213 237 D C 1.144 177.425 176.300 -0.031 0.000 1.110 237 D CA 0.579 54.577 54.000 -0.003 0.000 0.835 237 D CB 0.367 41.184 40.800 0.029 0.000 0.965 237 D HN 0.503 nan 8.370 nan 0.000 0.505 238 G N -0.830 107.950 108.800 -0.033 0.000 2.292 238 G HA2 0.134 4.095 3.960 0.001 0.000 0.194 238 G HA3 0.134 4.095 3.960 0.001 0.000 0.194 238 G C -1.763 173.153 174.900 0.026 0.000 1.329 238 G CA -0.262 44.809 45.100 -0.048 0.000 1.100 238 G HN 0.187 nan 8.290 nan 0.000 0.470 239 V N 1.642 121.619 119.914 0.106 0.000 2.448 239 V HA 0.547 4.667 4.120 0.001 0.000 0.295 239 V C -0.384 175.874 176.094 0.273 0.000 1.025 239 V CA -0.648 61.749 62.300 0.163 0.000 0.859 239 V CB 1.222 33.157 31.823 0.186 0.000 0.988 239 V HN 0.684 nan 8.190 nan 0.000 0.431 240 H N 2.839 121.895 119.070 -0.023 0.000 2.489 240 H HA 0.597 5.153 4.556 0.001 0.000 0.322 240 H C -0.848 174.363 175.328 -0.195 0.000 1.091 240 H CA -0.845 55.131 56.048 -0.120 0.000 1.291 240 H CB 2.220 31.911 29.762 -0.119 0.000 1.436 240 H HN 0.405 nan 8.280 nan 0.000 0.480 241 V N 5.831 125.634 119.914 -0.185 0.000 2.417 241 V HA 0.297 4.418 4.120 0.001 0.000 0.291 241 V C -0.099 175.815 176.094 -0.300 0.000 1.024 241 V CA -0.592 61.470 62.300 -0.396 0.000 0.861 241 V CB 1.356 32.858 31.823 -0.535 0.000 0.985 241 V HN 0.505 nan 8.190 nan 0.000 0.436 242 L N 3.328 124.370 121.223 -0.302 0.000 2.354 242 L HA 0.656 4.996 4.340 0.001 0.000 0.264 242 L C 0.599 177.376 176.870 -0.155 0.000 1.008 242 L CA -0.778 53.908 54.840 -0.256 0.000 0.819 242 L CB 2.334 44.150 42.059 -0.405 0.000 1.339 242 L HN 0.721 nan 8.230 nan 0.000 0.420 243 T N -2.351 112.136 114.554 -0.113 0.000 2.795 243 T HA 0.117 4.467 4.350 0.001 0.000 0.314 243 T C -1.898 172.799 174.700 -0.004 0.000 1.069 243 T CA -1.046 61.027 62.100 -0.046 0.000 1.071 243 T CB 0.499 69.342 68.868 -0.042 0.000 0.988 243 T HN 0.409 nan 8.240 nan 0.000 0.543 244 P HA -0.062 nan 4.420 nan 0.000 0.220 244 P C 0.799 178.221 177.300 0.204 0.000 1.144 244 P CA 0.987 64.157 63.100 0.117 0.000 0.800 244 P CB 0.036 31.789 31.700 0.089 0.000 0.772 245 D N -2.378 118.071 120.400 0.082 0.000 2.339 245 D HA 0.133 4.774 4.640 0.001 0.000 0.217 245 D C 1.437 177.590 176.300 -0.246 0.000 1.050 245 D CA 0.781 54.784 54.000 0.007 0.000 0.856 245 D CB 0.094 40.886 40.800 -0.013 0.000 0.922 245 D HN 0.139 nan 8.370 nan 0.000 0.518 246 G N 1.541 110.219 108.800 -0.203 0.000 2.144 246 G HA2 -0.187 3.773 3.960 0.001 0.000 0.218 246 G HA3 -0.187 3.773 3.960 0.001 0.000 0.218 246 G C -0.365 174.403 174.900 -0.220 0.000 0.988 246 G CA -0.418 44.500 45.100 -0.303 0.000 0.659 246 G HN 0.150 nan 8.290 nan 0.000 0.522 247 D N 0.700 120.999 120.400 -0.167 0.000 2.210 247 D HA 0.372 5.013 4.640 0.001 0.000 0.249 247 D C 0.397 176.602 176.300 -0.158 0.000 1.078 247 D CA -0.245 53.674 54.000 -0.134 0.000 0.875 247 D CB 1.455 42.197 40.800 -0.097 0.000 1.175 247 D HN 0.447 nan 8.370 nan 0.000 0.440 248 E N 2.148 122.251 120.200 -0.162 0.000 2.324 248 E HA 0.052 4.403 4.350 0.001 0.000 0.271 248 E C 0.607 177.086 176.600 -0.201 0.000 1.028 248 E CA -0.215 56.062 56.400 -0.205 0.000 0.890 248 E CB 0.619 30.184 29.700 -0.225 0.000 1.004 248 E HN 0.419 nan 8.360 nan 0.000 0.431 249 L N 3.519 124.614 121.223 -0.212 0.000 2.168 249 L HA 0.304 4.645 4.340 0.001 0.000 0.203 249 L C 1.192 177.786 176.870 -0.460 0.000 1.078 249 L CA 0.718 55.464 54.840 -0.157 0.000 0.780 249 L CB 0.083 42.163 42.059 0.035 0.000 0.939 249 L HN 0.710 nan 8.230 nan 0.000 0.451 250 G N -0.214 108.062 108.800 -0.875 0.000 2.341 250 G HA2 0.436 4.396 3.960 0.001 0.000 0.299 250 G HA3 0.436 4.396 3.960 0.001 0.000 0.299 250 G C -1.756 172.438 174.900 -1.178 0.000 1.274 250 G CA -0.863 43.283 45.100 -1.590 0.000 0.853 250 G HN 0.105 nan 8.290 nan 0.000 0.493 251 R N -1.283 118.645 120.500 -0.954 0.000 2.698 251 R HA 0.708 5.048 4.340 0.001 0.000 0.275 251 R C -1.581 174.689 176.300 -0.050 0.000 1.001 251 R CA -0.904 54.987 56.100 -0.349 0.000 0.896 251 R CB 2.150 32.184 30.300 -0.443 0.000 1.218 251 R HN 0.408 nan 8.270 nan 0.000 0.462 252 V N 3.331 123.295 119.914 0.083 0.000 2.348 252 V HA 0.203 4.324 4.120 0.001 0.000 0.270 252 V C -0.183 175.885 176.094 -0.044 0.000 1.037 252 V CA -0.813 61.501 62.300 0.024 0.000 0.872 252 V CB 0.866 32.731 31.823 0.069 0.000 1.002 252 V HN 0.489 nan 8.190 nan 0.000 0.464 253 L N 5.884 127.054 121.223 -0.088 0.000 2.367 253 L HA 0.478 4.819 4.340 0.001 0.000 0.275 253 L C 0.780 177.520 176.870 -0.218 0.000 1.129 253 L CA 0.770 55.538 54.840 -0.121 0.000 0.839 253 L CB 1.313 43.309 42.059 -0.104 0.000 1.133 253 L HN 0.900 nan 8.230 nan 0.000 0.453 254 T N 0.929 115.308 114.554 -0.292 0.000 2.908 254 T HA 0.560 4.910 4.350 0.001 0.000 0.290 254 T C -1.911 172.544 174.700 -0.408 0.000 1.034 254 T CA -1.607 60.164 62.100 -0.548 0.000 1.010 254 T CB 1.848 70.330 68.868 -0.644 0.000 1.068 254 T HN 0.460 nan 8.240 nan 0.000 0.481 255 P HA 0.072 nan 4.420 nan 0.000 0.233 255 P C 0.102 177.307 177.300 -0.159 0.000 1.167 255 P CA 0.598 63.569 63.100 -0.214 0.000 0.770 255 P CB 0.429 32.063 31.700 -0.110 0.000 0.837 256 Q N -1.496 118.169 119.800 -0.225 0.000 2.587 256 Q HA 0.332 4.673 4.340 0.001 0.000 0.293 256 Q C -0.476 175.429 176.000 -0.159 0.000 1.083 256 Q CA -0.788 54.934 55.803 -0.134 0.000 0.792 256 Q CB 1.329 30.013 28.738 -0.090 0.000 1.484 256 Q HN -0.249 nan 8.270 nan 0.000 0.446 257 T N 1.877 116.385 114.554 -0.076 0.000 2.908 257 T HA 0.055 4.406 4.350 0.001 0.000 0.301 257 T C -0.311 174.285 174.700 -0.174 0.000 1.019 257 T CA 0.547 62.611 62.100 -0.060 0.000 1.152 257 T CB 0.114 69.039 68.868 0.094 0.000 0.966 257 T HN 0.332 nan 8.240 nan 0.000 0.540 258 T N 2.802 117.261 114.554 -0.158 0.000 2.767 258 T HA 0.286 4.637 4.350 0.001 0.000 0.288 258 T C 1.456 176.088 174.700 -0.114 0.000 0.963 258 T CA -0.740 61.249 62.100 -0.185 0.000 1.019 258 T CB 1.163 69.937 68.868 -0.157 0.000 0.923 258 T HN 0.687 nan 8.240 nan 0.000 0.468 259 S N 3.024 118.631 115.700 -0.155 0.000 2.483 259 S HA 0.209 4.680 4.470 0.001 0.000 0.221 259 S C 0.770 175.383 174.600 0.021 0.000 1.030 259 S CA -0.151 58.030 58.200 -0.032 0.000 0.925 259 S CB 0.144 63.294 63.200 -0.082 0.000 0.795 259 S HN 0.587 nan 8.310 nan 0.000 0.511 260 N N -0.025 118.669 118.700 -0.009 0.000 3.261 260 N HA 0.577 5.317 4.740 0.001 0.000 0.248 260 N C -2.143 173.384 175.510 0.028 0.000 1.498 260 N CA -0.354 52.725 53.050 0.047 0.000 0.884 260 N CB 1.611 40.149 38.487 0.084 0.000 1.428 260 N HN 0.457 nan 8.380 nan 0.000 0.517 261 L N -1.942 119.319 121.223 0.063 0.000 2.947 261 L HA 0.822 5.162 4.340 0.001 0.000 0.267 261 L C -1.470 175.429 176.870 0.047 0.000 1.004 261 L CA -0.998 53.856 54.840 0.023 0.000 0.937 261 L CB 1.511 43.560 42.059 -0.017 0.000 1.496 261 L HN 0.847 nan 8.230 nan 0.000 0.409 262 C N -1.140 118.156 119.300 -0.007 0.000 3.284 262 C HA 0.729 5.190 4.460 0.001 0.000 0.338 262 C C -0.844 174.093 174.990 -0.088 0.000 1.237 262 C CA -0.778 58.264 59.018 0.040 0.000 1.276 262 C CB 0.670 28.525 27.740 0.192 0.000 1.601 262 C HN 0.745 nan 8.230 nan 0.000 0.494 263 F N 1.944 121.929 119.950 0.057 0.000 2.375 263 F HA 0.753 5.280 4.527 0.001 0.000 0.333 263 F C 1.245 177.097 175.800 0.087 0.000 1.104 263 F CA 1.911 59.910 58.000 -0.002 0.000 1.149 263 F CB 1.848 40.771 39.000 -0.129 0.000 1.190 263 F HN 1.275 nan 8.300 nan 0.000 0.533 264 G N -0.047 108.882 108.800 0.215 0.000 2.435 264 G HA2 0.523 4.484 3.960 0.001 0.000 0.228 264 G HA3 0.523 4.484 3.960 0.001 0.000 0.228 264 G C -0.513 174.176 174.900 -0.352 0.000 1.198 264 G CA 0.126 45.095 45.100 -0.218 0.000 0.948 264 G HN 1.328 nan 8.290 nan 0.000 0.487 265 G N -0.893 107.351 108.800 -0.926 0.000 2.756 265 G HA2 0.215 4.175 3.960 0.001 0.000 0.678 265 G HA3 0.215 4.175 3.960 0.001 0.000 0.678 265 G C -1.382 173.351 174.900 -0.278 0.000 1.349 265 G CA 0.416 45.328 45.100 -0.314 0.000 0.847 265 G HN 0.922 nan 8.290 nan 0.000 0.548 266 P HA 0.044 nan 4.420 nan 0.000 0.226 266 P C 0.903 178.225 177.300 0.036 0.000 1.153 266 P CA 1.377 64.522 63.100 0.076 0.000 0.777 266 P CB 0.239 31.994 31.700 0.091 0.000 0.794 267 E N -1.400 118.796 120.200 -0.007 0.000 2.473 267 E HA 0.177 4.528 4.350 0.001 0.000 0.204 267 E C 1.554 178.137 176.600 -0.029 0.000 0.994 267 E CA 0.628 57.023 56.400 -0.009 0.000 0.945 267 E CB -0.221 29.474 29.700 -0.010 0.000 0.990 267 E HN 0.251 nan 8.360 nan 0.000 0.493 268 G N 2.120 110.879 108.800 -0.068 0.000 2.179 268 G HA2 -0.349 3.611 3.960 0.001 0.000 0.260 268 G HA3 -0.349 3.611 3.960 0.001 0.000 0.260 268 G C 1.075 175.961 174.900 -0.023 0.000 0.977 268 G CA 0.506 45.571 45.100 -0.057 0.000 0.641 268 G HN 0.279 nan 8.290 nan 0.000 0.533 269 R N -0.125 120.362 120.500 -0.021 0.000 2.437 269 R HA 0.170 4.510 4.340 0.001 0.000 0.257 269 R C 0.175 176.491 176.300 0.026 0.000 0.927 269 R CA 0.433 56.533 56.100 0.001 0.000 1.078 269 R CB 0.536 30.814 30.300 -0.037 0.000 1.161 269 R HN 0.335 nan 8.270 nan 0.000 0.529 270 T N 1.830 116.363 114.554 -0.035 0.000 2.817 270 T HA 0.202 4.553 4.350 0.001 0.000 0.293 270 T C -0.523 173.979 174.700 -0.329 0.000 0.964 270 T CA -0.300 61.670 62.100 -0.217 0.000 1.085 270 T CB 1.383 70.038 68.868 -0.354 0.000 0.921 270 T HN -0.043 nan 8.240 nan 0.000 0.502 271 L N 5.316 126.273 121.223 -0.443 0.000 2.255 271 L HA 0.450 4.791 4.340 0.001 0.000 0.289 271 L C -1.022 175.511 176.870 -0.561 0.000 1.046 271 L CA -0.354 54.142 54.840 -0.574 0.000 0.816 271 L CB -0.259 41.478 42.059 -0.537 0.000 1.197 271 L HN 0.559 nan 8.230 nan 0.000 0.427 275 V N 3.048 122.831 119.914 -0.218 0.000 2.205 275 V HA 0.498 4.619 4.120 0.001 0.000 0.263 275 V C 1.313 177.247 176.094 -0.266 0.000 1.138 275 V CA 0.205 62.325 62.300 -0.299 0.000 1.059 275 V CB -0.821 30.738 31.823 -0.438 0.000 1.232 275 V HN 1.203 nan 8.190 nan 0.000 0.469 276 S N 2.832 118.224 115.700 -0.513 0.000 4.157 276 S HA -0.362 4.108 4.470 0.001 0.000 0.539 276 S C 1.748 176.276 174.600 -0.121 0.000 1.854 276 S CA 2.414 60.305 58.200 -0.515 0.000 4.235 276 S CB -1.298 61.797 63.200 -0.175 0.000 0.383 276 S HN 1.093 nan 8.310 nan 0.000 0.457 277 T N 1.385 115.984 114.554 0.074 0.000 3.169 277 T HA 0.453 4.803 4.350 0.001 0.000 0.250 277 T C 0.190 175.077 174.700 0.312 0.000 1.111 277 T CA 0.702 62.925 62.100 0.205 0.000 1.010 277 T CB -0.221 68.743 68.868 0.161 0.000 0.984 277 T HN 0.612 nan 8.240 nan 0.000 0.537 278 E N -0.217 120.165 120.200 0.305 0.000 2.446 278 E HA 0.610 4.961 4.350 0.001 0.000 0.276 278 E C -2.038 174.795 176.600 0.388 0.000 0.969 278 E CA -1.076 55.579 56.400 0.425 0.000 0.800 278 E CB 1.955 31.917 29.700 0.436 0.000 1.341 278 E HN 0.178 nan 8.360 nan 0.000 0.460 279 F N 1.150 121.187 119.950 0.146 0.000 2.539 279 F HA 0.554 5.081 4.527 0.001 0.000 0.318 279 F C -1.871 173.856 175.800 -0.123 0.000 1.135 279 F CA -0.558 57.342 58.000 -0.167 0.000 0.915 279 F CB 0.952 39.589 39.000 -0.605 0.000 1.176 279 F HN 0.411 nan 8.300 nan 0.000 0.440 280 W N 3.022 123.798 121.300 -0.874 0.000 2.975 280 W HA 0.726 5.387 4.660 0.001 0.000 0.342 280 W C -0.788 175.248 176.519 -0.804 0.000 1.168 280 W CA -0.574 56.377 57.345 -0.658 0.000 1.141 280 W CB 1.951 31.172 29.460 -0.397 0.000 1.445 280 W HN 0.629 nan 8.180 nan 0.000 0.560 281 S N 0.974 116.462 115.700 -0.353 0.000 2.607 281 S HA 0.842 5.312 4.470 0.001 0.000 0.273 281 S C -1.611 172.847 174.600 -0.236 0.000 1.148 281 S CA -0.823 57.115 58.200 -0.437 0.000 0.833 281 S CB 1.970 64.750 63.200 -0.700 0.000 1.130 281 S HN 0.614 nan 8.310 nan 0.000 0.470 282 I N 0.524 120.954 120.570 -0.232 0.000 2.722 282 I HA 0.481 4.651 4.170 0.001 0.000 0.295 282 I C -1.340 174.731 176.117 -0.077 0.000 1.161 282 I CA -0.572 60.671 61.300 -0.096 0.000 1.032 282 I CB 1.984 39.976 38.000 -0.013 0.000 1.244 282 I HN 0.714 nan 8.210 nan 0.000 0.421 283 E N 4.603 124.796 120.200 -0.012 0.000 2.313 283 E HA 0.348 4.699 4.350 0.001 0.000 0.276 283 E C -0.322 176.382 176.600 0.174 0.000 1.031 283 E CA -0.108 56.306 56.400 0.024 0.000 0.857 283 E CB 1.517 31.225 29.700 0.014 0.000 1.040 283 E HN 0.679 nan 8.360 nan 0.000 0.408 284 T N -0.914 113.706 114.554 0.111 0.000 2.858 284 T HA 0.376 4.727 4.350 0.001 0.000 0.285 284 T C 0.360 175.044 174.700 -0.027 0.000 1.052 284 T CA -0.829 61.313 62.100 0.070 0.000 1.009 284 T CB 0.794 69.663 68.868 0.001 0.000 1.241 284 T HN 0.326 nan 8.240 nan 0.000 0.542 285 N N -0.430 118.203 118.700 -0.111 0.000 2.270 285 N HA 0.331 5.071 4.740 0.001 0.000 0.198 285 N C 0.151 175.587 175.510 -0.124 0.000 1.117 285 N CA -0.228 52.764 53.050 -0.097 0.000 0.845 285 N CB 0.667 39.096 38.487 -0.098 0.000 0.980 285 N HN 0.611 nan 8.380 nan 0.000 0.486 286 V N -2.268 117.544 119.914 -0.170 0.000 3.001 286 V HA 0.589 4.709 4.120 0.001 0.000 0.314 286 V C -0.473 175.347 176.094 -0.457 0.000 1.099 286 V CA -1.211 60.921 62.300 -0.280 0.000 0.989 286 V CB 2.206 33.855 31.823 -0.289 0.000 1.040 286 V HN -0.063 nan 8.190 nan 0.000 0.434 287 R N 1.188 121.383 120.500 -0.508 0.000 2.758 287 R HA 0.706 5.046 4.340 0.001 0.000 0.265 287 R C 0.458 176.216 176.300 -0.903 0.000 1.016 287 R CA -0.205 55.548 56.100 -0.578 0.000 1.040 287 R CB 1.765 31.906 30.300 -0.264 0.000 1.152 287 R HN 1.127 nan 8.270 nan 0.000 0.503 288 G N 0.733 109.094 108.800 -0.731 0.000 2.606 288 G HA2 0.245 4.205 3.960 0.001 0.000 0.252 288 G HA3 0.245 4.205 3.960 0.001 0.000 0.252 288 G C -0.630 174.153 174.900 -0.196 0.000 1.206 288 G CA -0.551 44.273 45.100 -0.459 0.000 0.861 288 G HN 0.340 nan 8.290 nan 0.000 0.561 289 L N 0.101 121.277 121.223 -0.078 0.000 2.456 289 L HA 0.372 4.712 4.340 0.001 0.000 0.272 289 L C 0.496 177.387 176.870 0.035 0.000 1.189 289 L CA 0.650 55.487 54.840 -0.005 0.000 0.846 289 L CB 0.538 42.628 42.059 0.052 0.000 1.111 289 L HN 0.703 nan 8.230 nan 0.000 0.475 290 E N 1.547 121.773 120.200 0.044 0.000 2.446 290 E HA 0.432 4.782 4.350 0.001 0.000 0.267 290 E C -1.340 175.338 176.600 0.129 0.000 0.955 290 E CA -0.977 55.465 56.400 0.071 0.000 0.842 290 E CB 1.531 31.268 29.700 0.061 0.000 1.504 290 E HN 0.797 nan 8.360 nan 0.000 0.438 291 H N 0.000 119.066 119.070 -0.006 0.000 2.539 291 H HA 0.000 4.556 4.556 0.001 0.000 0.296 291 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 291 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 291 H HN 0.000 nan 8.280 nan 0.000 0.496