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 1vkm_1_F DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHVI IESRIEKGKP VVGXETTVFV HGLPRKEAIE LFRRAKEISR DATA SEQUENCE EKGFQLAVIG ILKGKIVAGX SEEELEAXXR EGADKVGTRE IPIVVAEGKN DATA SEQUENCE AATTVSATIF LSRRIGIEVV VTGGTGGVHP GRVDVSQDLT EXSSSRAVLV DATA SEQUENCE SSGIKSILDV EATFEXLETL EIPLVGFRTN EFPLFFSRKS GRRVPRIENV DATA SEQUENCE EEVLKIYESX KEXELEKTLX VLNPVPEEYE IPHDEIERLL EKIELEVEGK DATA SEQUENCE EVTPFLLKKL VEXTNGRTLK ANLALLEENV KLAGEIAVKL KR 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.622 176.600 0.036 0.000 0.988 -7 K CA 0.000 56.300 56.287 0.022 0.000 0.838 -7 K CB 0.000 32.509 32.500 0.014 0.000 1.064 -6 I N 5.293 125.861 120.570 -0.003 0.000 2.363 -6 I HA 0.320 4.491 4.170 0.002 0.000 0.292 -6 I C 0.762 176.847 176.117 -0.053 0.000 1.075 -6 I CA -0.389 60.873 61.300 -0.063 0.000 1.333 -6 I CB 0.193 38.150 38.000 -0.072 0.000 1.415 -6 I HN 0.796 nan 8.210 nan 0.000 0.502 -5 H N 4.076 123.132 119.070 -0.024 0.000 2.523 -5 H HA 0.433 4.991 4.556 0.003 0.000 0.345 -5 H C -0.000 175.354 175.328 0.043 0.000 1.261 -5 H CA -0.973 55.035 56.048 -0.066 0.000 1.343 -5 H CB 0.399 30.096 29.762 -0.109 0.000 1.650 -5 H HN 0.605 nan 8.280 nan 0.000 0.591 -4 H N -1.393 117.790 119.070 0.188 0.000 2.679 -4 H HA 0.115 4.672 4.556 0.002 0.000 0.369 -4 H C -0.728 174.723 175.328 0.205 0.000 1.178 -4 H CA -0.743 55.398 56.048 0.155 0.000 1.419 -4 H CB 0.595 30.457 29.762 0.166 0.000 1.458 -4 H HN 0.746 nan 8.280 nan 0.000 0.605 -3 H N 0.860 120.020 119.070 0.149 0.000 2.517 -3 H HA 0.197 4.754 4.556 0.002 0.000 0.317 -3 H C -0.584 174.628 175.328 -0.194 0.000 1.080 -3 H CA -0.486 55.559 56.048 -0.005 0.000 1.301 -3 H CB 0.217 29.945 29.762 -0.058 0.000 1.425 -3 H HN 0.613 nan 8.280 nan 0.000 0.471 -2 H N 3.748 122.392 119.070 -0.710 0.000 2.732 -2 H HA 0.066 4.623 4.556 0.001 0.000 0.351 -2 H C 0.199 175.019 175.328 -0.847 0.000 1.090 -2 H CA 0.308 55.955 56.048 -0.668 0.000 1.431 -2 H CB 1.180 30.725 29.762 -0.363 0.000 1.447 -2 H HN 0.876 nan 8.280 nan 0.000 0.582 -1 H N 0.403 119.383 119.070 -0.151 0.000 2.326 -1 H HA 0.036 4.593 4.556 0.001 0.000 0.272 -1 H C 1.378 176.571 175.328 -0.225 0.000 0.949 -1 H CA 0.024 55.948 56.048 -0.206 0.000 1.175 -1 H CB 0.486 30.072 29.762 -0.293 0.000 1.462 -1 H HN 0.625 nan 8.280 nan 0.000 0.514 0 H N 0.126 119.212 119.070 0.027 0.000 2.415 0 H HA 0.122 4.679 4.556 0.002 0.000 0.297 0 H C 0.128 175.431 175.328 -0.042 0.000 1.048 0 H CA 0.742 56.785 56.048 -0.008 0.000 1.365 0 H CB 0.627 30.372 29.762 -0.028 0.000 1.421 0 H HN 0.018 nan 8.280 nan 0.000 0.533 1 V N 2.945 122.867 119.914 0.013 0.000 2.288 1 V HA 0.138 4.260 4.120 0.002 0.000 0.266 1 V C -0.149 175.965 176.094 0.034 0.000 1.048 1 V CA -0.250 62.038 62.300 -0.019 0.000 0.842 1 V CB 0.216 31.955 31.823 -0.139 0.000 1.064 1 V HN 0.238 nan 8.190 nan 0.000 0.472 2 I N 6.003 126.602 120.570 0.049 0.000 2.352 2 I HA 0.390 4.561 4.170 0.002 0.000 0.290 2 I C -0.163 175.992 176.117 0.063 0.000 1.036 2 I CA 0.002 61.335 61.300 0.054 0.000 1.336 2 I CB 0.959 38.982 38.000 0.039 0.000 1.407 2 I HN 0.402 nan 8.210 nan 0.000 0.497 3 I N 6.495 127.108 120.570 0.071 0.000 2.389 3 I HA 0.263 4.434 4.170 0.002 0.000 0.288 3 I C 0.016 176.158 176.117 0.043 0.000 0.999 3 I CA -0.454 60.883 61.300 0.062 0.000 1.129 3 I CB 1.630 39.673 38.000 0.072 0.000 1.288 3 I HN 0.618 nan 8.210 nan 0.000 0.444 4 E N 5.502 125.726 120.200 0.039 0.000 2.092 4 E HA 0.284 4.635 4.350 0.002 0.000 0.271 4 E C -1.010 175.609 176.600 0.031 0.000 0.919 4 E CA -0.246 56.173 56.400 0.031 0.000 0.760 4 E CB 1.361 31.078 29.700 0.029 0.000 1.106 4 E HN 0.526 nan 8.360 nan 0.000 0.408 5 S N 3.740 119.456 115.700 0.026 0.000 2.462 5 S HA 0.384 4.855 4.470 0.002 0.000 0.294 5 S C 0.184 174.798 174.600 0.023 0.000 1.144 5 S CA -0.617 57.598 58.200 0.026 0.000 1.088 5 S CB 0.664 63.876 63.200 0.020 0.000 1.009 5 S HN 0.620 nan 8.310 nan 0.000 0.484 6 R N 3.298 123.813 120.500 0.025 0.000 2.696 6 R HA 0.346 4.687 4.340 0.002 0.000 0.355 6 R C -0.669 175.643 176.300 0.019 0.000 1.138 6 R CA -0.240 55.873 56.100 0.021 0.000 1.059 6 R CB 0.218 30.532 30.300 0.023 0.000 1.380 6 R HN 0.442 nan 8.270 nan 0.000 0.578 7 I N 0.892 121.474 120.570 0.021 0.000 2.377 7 I HA 0.229 4.400 4.170 0.002 0.000 0.293 7 I C 0.464 176.591 176.117 0.017 0.000 0.987 7 I CA -1.036 60.277 61.300 0.021 0.000 1.185 7 I CB 1.429 39.444 38.000 0.026 0.000 1.341 7 I HN -0.017 nan 8.210 nan 0.000 0.455 8 E N 4.897 125.106 120.200 0.016 0.000 2.259 8 E HA 0.213 4.565 4.350 0.002 0.000 0.281 8 E C 0.900 177.510 176.600 0.017 0.000 1.037 8 E CA -0.037 56.372 56.400 0.014 0.000 0.854 8 E CB 1.441 31.148 29.700 0.012 0.000 1.051 8 E HN 0.653 nan 8.360 nan 0.000 0.409 9 K N 2.804 123.212 120.400 0.014 0.000 2.362 9 K HA -0.051 4.271 4.320 0.002 0.000 0.200 9 K C 1.506 178.115 176.600 0.016 0.000 1.046 9 K CA 1.378 57.673 56.287 0.013 0.000 0.952 9 K CB -0.293 32.212 32.500 0.009 0.000 0.753 9 K HN 0.507 nan 8.250 nan 0.000 0.466 10 G N 0.240 109.049 108.800 0.016 0.000 3.337 10 G HA2 0.169 4.131 3.960 0.002 0.000 0.246 10 G HA3 0.169 4.131 3.960 0.002 0.000 0.246 10 G C 0.210 175.122 174.900 0.021 0.000 1.131 10 G CA -0.243 44.867 45.100 0.017 0.000 0.773 10 G HN 0.282 nan 8.290 nan 0.000 0.544 11 K N 0.849 121.264 120.400 0.025 0.000 2.259 11 K HA 0.426 4.747 4.320 0.002 0.000 0.249 11 K C -2.875 173.754 176.600 0.048 0.000 0.942 11 K CA -2.183 54.125 56.287 0.034 0.000 0.816 11 K CB 2.311 34.828 32.500 0.029 0.000 1.155 11 K HN -0.160 nan 8.250 nan 0.000 0.428 12 P HA 0.076 nan 4.420 nan 0.000 0.269 12 P C -0.767 176.601 177.300 0.113 0.000 1.215 12 P CA -0.355 62.790 63.100 0.075 0.000 0.780 12 P CB 0.643 32.399 31.700 0.093 0.000 0.898 13 V N 3.284 123.245 119.914 0.077 0.000 2.851 13 V HA 0.463 4.585 4.120 0.002 0.000 0.307 13 V C -1.373 174.748 176.094 0.044 0.000 1.129 13 V CA -0.745 61.614 62.300 0.099 0.000 0.932 13 V CB 2.488 34.349 31.823 0.063 0.000 1.024 13 V HN 0.149 nan 8.190 nan 0.000 0.426 14 V N 6.359 126.330 119.914 0.095 0.000 2.444 14 V HA 0.753 4.875 4.120 0.002 0.000 0.294 14 V C 0.872 177.005 176.094 0.065 0.000 1.022 14 V CA 0.213 62.522 62.300 0.015 0.000 0.850 14 V CB 1.363 33.148 31.823 -0.062 0.000 0.992 14 V HN 1.086 nan 8.190 nan 0.000 0.426 18 T N -2.105 112.595 114.554 0.244 0.000 3.015 18 T HA 0.002 4.354 4.350 0.002 0.000 0.250 18 T C 1.603 176.458 174.700 0.259 0.000 1.057 18 T CA 1.044 63.338 62.100 0.325 0.000 1.066 18 T CB 0.040 69.034 68.868 0.210 0.000 0.959 18 T HN 0.480 nan 8.240 nan 0.000 0.488 19 T N 1.645 116.316 114.554 0.195 0.000 2.867 19 T HA -0.060 4.291 4.350 0.002 0.000 0.268 19 T C 1.969 176.751 174.700 0.138 0.000 1.057 19 T CA 1.156 63.395 62.100 0.232 0.000 1.136 19 T CB -0.685 68.337 68.868 0.257 0.000 0.874 19 T HN 0.206 nan 8.240 nan 0.000 0.466 20 V N 0.470 120.397 119.914 0.021 0.000 2.324 20 V HA -0.152 3.970 4.120 0.002 0.000 0.250 20 V C 2.037 178.038 176.094 -0.154 0.000 1.060 20 V CA 2.100 64.327 62.300 -0.122 0.000 1.042 20 V CB -0.676 30.970 31.823 -0.295 0.000 0.650 20 V HN 0.621 nan 8.190 nan 0.000 0.450 21 F N -0.630 119.356 119.950 0.061 0.000 2.206 21 F HA -0.014 4.514 4.527 0.002 0.000 0.298 21 F C 2.211 177.991 175.800 -0.034 0.000 1.090 21 F CA 1.768 59.786 58.000 0.030 0.000 1.323 21 F CB -0.574 38.448 39.000 0.038 0.000 1.028 21 F HN 0.039 nan 8.300 nan 0.000 0.492 22 V N -1.618 118.342 119.914 0.076 0.000 2.685 22 V HA -0.127 3.995 4.120 0.002 0.000 0.244 22 V C 1.358 177.265 176.094 -0.310 0.000 1.054 22 V CA 1.588 63.780 62.300 -0.179 0.000 1.076 22 V CB -0.455 31.150 31.823 -0.364 0.000 0.725 22 V HN 0.336 nan 8.190 nan 0.000 0.467 23 H N -0.805 118.312 119.070 0.078 0.000 3.017 23 H HA 0.326 4.883 4.556 0.002 0.000 0.255 23 H C 2.046 177.410 175.328 0.060 0.000 0.990 23 H CA 0.699 56.785 56.048 0.064 0.000 1.205 23 H CB 0.502 30.300 29.762 0.059 0.000 1.460 23 H HN 0.402 nan 8.280 nan 0.000 0.478 24 G N 0.020 108.903 108.800 0.138 0.000 3.126 24 G HA2 0.333 4.294 3.960 0.002 0.000 0.224 24 G HA3 0.333 4.294 3.960 0.002 0.000 0.224 24 G C -0.042 174.904 174.900 0.077 0.000 1.142 24 G CA 0.032 45.195 45.100 0.106 0.000 0.759 24 G HN 0.061 nan 8.290 nan 0.000 0.550 25 L N -0.017 121.242 121.223 0.060 0.000 2.465 25 L HA 0.409 4.750 4.340 0.002 0.000 0.257 25 L C -2.537 174.364 176.870 0.051 0.000 0.988 25 L CA -2.178 52.692 54.840 0.050 0.000 0.827 25 L CB 2.666 44.745 42.059 0.033 0.000 1.397 25 L HN -0.206 nan 8.230 nan 0.000 0.410 26 P HA 0.133 nan 4.420 nan 0.000 0.272 26 P C 0.189 177.514 177.300 0.041 0.000 1.223 26 P CA -0.453 62.668 63.100 0.034 0.000 0.784 26 P CB 0.773 32.487 31.700 0.023 0.000 0.923 27 R N 2.554 123.073 120.500 0.032 0.000 2.103 27 R HA -0.226 4.116 4.340 0.002 0.000 0.242 27 R C 1.827 178.149 176.300 0.037 0.000 1.142 27 R CA 1.917 58.035 56.100 0.030 0.000 0.960 27 R CB -0.230 30.076 30.300 0.009 0.000 0.858 27 R HN 0.400 nan 8.270 nan 0.000 0.439 28 K N 0.138 120.555 120.400 0.029 0.000 2.026 28 K HA -0.181 4.141 4.320 0.002 0.000 0.208 28 K C 1.892 178.519 176.600 0.045 0.000 1.048 28 K CA 2.042 58.346 56.287 0.028 0.000 0.929 28 K CB 0.038 32.549 32.500 0.018 0.000 0.713 28 K HN 0.160 nan 8.250 nan 0.000 0.439 29 E N 0.124 120.352 120.200 0.047 0.000 2.107 29 E HA -0.100 4.251 4.350 0.002 0.000 0.191 29 E C 1.727 178.391 176.600 0.106 0.000 0.982 29 E CA 1.101 57.533 56.400 0.055 0.000 0.809 29 E CB -0.135 29.584 29.700 0.031 0.000 0.756 29 E HN 0.398 nan 8.360 nan 0.000 0.459 30 A N 1.056 123.956 122.820 0.134 0.000 1.883 30 A HA -0.199 4.122 4.320 0.002 0.000 0.217 30 A C 2.103 179.885 177.584 0.329 0.000 1.186 30 A CA 1.272 53.473 52.037 0.275 0.000 0.624 30 A CB -0.527 18.629 19.000 0.261 0.000 0.822 30 A HN 0.159 nan 8.150 nan 0.000 0.444 31 I N -0.188 120.478 120.570 0.159 0.000 2.315 31 I HA -0.139 4.032 4.170 0.002 0.000 0.248 31 I C 2.574 178.784 176.117 0.156 0.000 1.117 31 I CA 1.446 62.806 61.300 0.100 0.000 1.404 31 I CB -1.577 36.432 38.000 0.015 0.000 1.071 31 I HN 0.349 nan 8.210 nan 0.000 0.419 32 E N 0.606 120.882 120.200 0.126 0.000 2.110 32 E HA -0.204 4.147 4.350 0.002 0.000 0.193 32 E C 2.036 178.720 176.600 0.140 0.000 0.988 32 E CA 0.928 57.390 56.400 0.105 0.000 0.804 32 E CB -0.704 29.035 29.700 0.064 0.000 0.745 32 E HN 0.466 nan 8.360 nan 0.000 0.458 33 L N -0.206 121.136 121.223 0.199 0.000 2.027 33 L HA 0.017 4.358 4.340 0.002 0.000 0.206 33 L C 2.112 179.167 176.870 0.308 0.000 1.074 33 L CA 1.917 56.895 54.840 0.229 0.000 0.745 33 L CB -0.749 41.456 42.059 0.245 0.000 0.898 33 L HN 0.308 nan 8.230 nan 0.000 0.433 34 F N 0.465 120.568 119.950 0.254 0.000 2.095 34 F HA -0.265 4.263 4.527 0.002 0.000 0.298 34 F C 2.568 178.371 175.800 0.004 0.000 1.104 34 F CA 1.887 59.919 58.000 0.052 0.000 1.232 34 F CB -0.194 38.648 39.000 -0.264 0.000 0.987 34 F HN 0.025 nan 8.300 nan 0.000 0.475 35 R N -0.489 120.135 120.500 0.207 0.000 2.081 35 R HA -0.171 4.170 4.340 0.002 0.000 0.235 35 R C 2.311 178.601 176.300 -0.016 0.000 1.131 35 R CA 1.413 57.564 56.100 0.084 0.000 0.960 35 R CB -0.413 29.951 30.300 0.107 0.000 0.856 35 R HN 0.128 nan 8.270 nan 0.000 0.436 36 R N 1.116 121.625 120.500 0.015 0.000 2.075 36 R HA -0.036 4.305 4.340 0.002 0.000 0.232 36 R C 1.988 178.263 176.300 -0.041 0.000 1.126 36 R CA 1.805 57.902 56.100 -0.005 0.000 0.963 36 R CB -0.664 29.649 30.300 0.022 0.000 0.858 36 R HN 0.229 nan 8.270 nan 0.000 0.435 37 A N 0.900 123.689 122.820 -0.051 0.000 1.902 37 A HA -0.130 4.191 4.320 0.002 0.000 0.217 37 A C 1.880 179.347 177.584 -0.195 0.000 1.181 37 A CA 1.506 53.499 52.037 -0.074 0.000 0.623 37 A CB -0.411 18.564 19.000 -0.041 0.000 0.818 37 A HN 0.177 nan 8.150 nan 0.000 0.443 38 K N -0.170 120.049 120.400 -0.303 0.000 2.057 38 K HA -0.175 4.146 4.320 0.002 0.000 0.207 38 K C 1.933 178.390 176.600 -0.237 0.000 1.049 38 K CA 1.611 57.703 56.287 -0.324 0.000 0.931 38 K CB -0.482 31.821 32.500 -0.328 0.000 0.714 38 K HN 0.795 nan 8.250 nan 0.000 0.440 39 E N 0.761 120.868 120.200 -0.155 0.000 2.058 39 E HA -0.169 4.182 4.350 0.002 0.000 0.194 39 E C 2.079 178.603 176.600 -0.127 0.000 0.997 39 E CA 1.092 57.425 56.400 -0.112 0.000 0.801 39 E CB -0.082 29.582 29.700 -0.061 0.000 0.746 39 E HN 0.222 nan 8.360 nan 0.000 0.450 40 I N 1.167 121.670 120.570 -0.112 0.000 2.226 40 I HA -0.283 3.888 4.170 0.002 0.000 0.245 40 I C 2.742 178.721 176.117 -0.230 0.000 1.100 40 I CA 1.317 62.576 61.300 -0.070 0.000 1.374 40 I CB -0.380 37.644 38.000 0.038 0.000 1.057 40 I HN 0.224 nan 8.210 nan 0.000 0.413 41 S N 1.097 116.449 115.700 -0.580 0.000 2.383 41 S HA -0.205 4.266 4.470 0.002 0.000 0.229 41 S C 2.152 176.348 174.600 -0.673 0.000 1.030 41 S CA 0.982 58.367 58.200 -1.360 0.000 1.002 41 S CB -0.424 62.033 63.200 -1.238 0.000 0.829 41 S HN 0.394 nan 8.310 nan 0.000 0.467 42 R N 0.999 121.279 120.500 -0.366 0.000 2.073 42 R HA 0.058 4.400 4.340 0.002 0.000 0.229 42 R C 2.614 178.837 176.300 -0.128 0.000 1.120 42 R CA 1.524 57.499 56.100 -0.207 0.000 0.967 42 R CB -0.339 29.871 30.300 -0.149 0.000 0.862 42 R HN 0.608 nan 8.270 nan 0.000 0.436 43 E N 0.632 120.770 120.200 -0.103 0.000 2.085 43 E HA -0.192 4.159 4.350 0.002 0.000 0.194 43 E C 1.677 178.276 176.600 -0.002 0.000 0.994 43 E CA 1.306 57.683 56.400 -0.038 0.000 0.801 43 E CB 0.095 29.785 29.700 -0.017 0.000 0.743 43 E HN 0.222 nan 8.360 nan 0.000 0.453 44 K N -1.104 119.312 120.400 0.026 0.000 2.379 44 K HA 0.089 4.410 4.320 0.002 0.000 0.194 44 K C 0.621 177.312 176.600 0.151 0.000 1.031 44 K CA 0.508 56.879 56.287 0.141 0.000 1.037 44 K CB 1.005 33.707 32.500 0.336 0.000 0.824 44 K HN 0.230 nan 8.250 nan 0.000 0.516 45 G N 2.330 111.157 108.800 0.045 0.000 2.204 45 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 45 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 45 G C -0.257 174.722 174.900 0.132 0.000 1.062 45 G CA 0.169 45.295 45.100 0.044 0.000 0.798 45 G HN 0.324 nan 8.290 nan 0.000 0.496 46 F N -1.807 118.126 119.950 -0.029 0.000 2.620 46 F HA 0.860 5.388 4.527 0.002 0.000 0.320 46 F C -0.145 175.634 175.800 -0.036 0.000 1.069 46 F CA -1.884 56.097 58.000 -0.031 0.000 0.953 46 F CB 1.126 40.105 39.000 -0.036 0.000 1.322 46 F HN 0.067 nan 8.300 nan 0.000 0.479 47 Q N 2.039 121.917 119.800 0.130 0.000 2.296 47 Q HA 0.465 4.806 4.340 0.002 0.000 0.257 47 Q C -1.292 174.781 176.000 0.123 0.000 0.942 47 Q CA -0.858 54.955 55.803 0.017 0.000 0.939 47 Q CB 2.063 30.827 28.738 0.043 0.000 1.198 47 Q HN 0.670 nan 8.270 nan 0.000 0.429 48 L N 2.600 123.805 121.223 -0.029 0.000 2.261 48 L HA 0.450 4.792 4.340 0.002 0.000 0.289 48 L C -0.750 176.135 176.870 0.025 0.000 1.059 48 L CA 0.049 54.921 54.840 0.055 0.000 0.816 48 L CB 0.725 42.742 42.059 -0.070 0.000 1.191 48 L HN 0.692 nan 8.230 nan 0.000 0.431 49 A N 5.926 128.792 122.820 0.076 0.000 2.582 49 A HA 0.537 4.859 4.320 0.002 0.000 0.336 49 A C -0.432 177.211 177.584 0.100 0.000 1.445 49 A CA -0.547 51.534 52.037 0.072 0.000 0.997 49 A CB -0.023 19.018 19.000 0.068 0.000 1.148 49 A HN 0.472 nan 8.150 nan 0.000 0.514 50 V N 4.032 124.018 119.914 0.121 0.000 2.521 50 V HA 0.113 4.235 4.120 0.002 0.000 0.286 50 V C 0.260 176.440 176.094 0.143 0.000 1.034 50 V CA 0.541 62.949 62.300 0.181 0.000 1.045 50 V CB 0.532 32.507 31.823 0.253 0.000 0.974 50 V HN 0.676 nan 8.190 nan 0.000 0.480 51 I N 4.596 125.252 120.570 0.143 0.000 2.354 51 I HA 0.747 4.918 4.170 0.002 0.000 0.292 51 I C 0.672 176.858 176.117 0.115 0.000 0.989 51 I CA 0.157 61.526 61.300 0.114 0.000 1.188 51 I CB 1.647 39.711 38.000 0.107 0.000 1.342 51 I HN 0.764 nan 8.210 nan 0.000 0.457 52 G N 6.211 115.065 108.800 0.090 0.000 2.687 52 G HA2 0.713 4.674 3.960 0.002 0.000 0.291 52 G HA3 0.713 4.674 3.960 0.002 0.000 0.291 52 G C -1.401 173.538 174.900 0.065 0.000 1.420 52 G CA -0.565 44.584 45.100 0.081 0.000 0.796 52 G HN 0.403 nan 8.290 nan 0.000 0.485 53 I N 0.748 121.353 120.570 0.059 0.000 2.382 53 I HA 0.371 4.542 4.170 0.002 0.000 0.286 53 I C -0.725 175.414 176.117 0.036 0.000 1.002 53 I CA -0.491 60.839 61.300 0.049 0.000 1.135 53 I CB 1.780 39.811 38.000 0.052 0.000 1.288 53 I HN 0.062 nan 8.210 nan 0.000 0.448 54 L N 7.609 128.849 121.223 0.028 0.000 2.294 54 L HA 0.394 4.735 4.340 0.002 0.000 0.283 54 L C 0.053 176.934 176.870 0.019 0.000 1.015 54 L CA -0.971 53.879 54.840 0.017 0.000 0.831 54 L CB 0.853 42.917 42.059 0.009 0.000 1.217 54 L HN 0.517 nan 8.230 nan 0.000 0.420 55 K N 3.139 123.550 120.400 0.018 0.000 3.177 55 K HA -0.257 4.065 4.320 0.002 0.000 0.266 55 K C 0.977 177.591 176.600 0.023 0.000 0.937 55 K CA 0.897 57.195 56.287 0.018 0.000 0.702 55 K CB -1.724 30.784 32.500 0.014 0.000 1.365 55 K HN 1.163 nan 8.250 nan 0.000 0.466 56 G N -0.868 107.948 108.800 0.027 0.000 2.225 56 G HA2 -0.384 3.578 3.960 0.002 0.000 0.254 56 G HA3 -0.384 3.578 3.960 0.002 0.000 0.254 56 G C 0.094 175.016 174.900 0.037 0.000 0.988 56 G CA 0.632 45.751 45.100 0.032 0.000 0.625 56 G HN 0.443 nan 8.290 nan 0.000 0.527 57 K N 0.811 121.231 120.400 0.034 0.000 2.227 57 K HA 0.623 4.944 4.320 0.002 0.000 0.280 57 K C 0.325 176.950 176.600 0.042 0.000 1.041 57 K CA -0.834 55.476 56.287 0.037 0.000 0.905 57 K CB 0.326 32.845 32.500 0.031 0.000 1.068 57 K HN 0.219 nan 8.250 nan 0.000 0.470 58 I N 4.635 125.235 120.570 0.051 0.000 2.396 58 I HA 0.071 4.243 4.170 0.002 0.000 0.289 58 I C -0.516 175.632 176.117 0.053 0.000 1.056 58 I CA -0.519 60.816 61.300 0.059 0.000 1.365 58 I CB 1.225 39.268 38.000 0.072 0.000 1.407 58 I HN 0.230 nan 8.210 nan 0.000 0.509 59 V N 6.439 126.384 119.914 0.052 0.000 2.444 59 V HA 0.586 4.707 4.120 0.002 0.000 0.294 59 V C 0.159 176.286 176.094 0.056 0.000 1.022 59 V CA -0.626 61.702 62.300 0.046 0.000 0.850 59 V CB 1.595 33.440 31.823 0.036 0.000 0.992 59 V HN 0.808 nan 8.190 nan 0.000 0.426 60 A N 4.097 126.948 122.820 0.053 0.000 2.273 60 A HA 0.907 5.228 4.320 0.002 0.000 0.320 60 A C 0.528 178.144 177.584 0.054 0.000 1.358 60 A CA 0.308 52.380 52.037 0.058 0.000 0.910 60 A CB 0.294 19.325 19.000 0.051 0.000 1.159 60 A HN 1.969 nan 8.150 nan 0.000 0.526 64 E N 0.625 120.651 120.200 -0.289 0.000 2.085 64 E HA -0.185 4.167 4.350 0.002 0.000 0.194 64 E C 1.820 178.203 176.600 -0.361 0.000 0.994 64 E CA 1.890 57.948 56.400 -0.569 0.000 0.801 64 E CB -0.163 29.403 29.700 -0.224 0.000 0.743 64 E HN 0.575 nan 8.360 nan 0.000 0.453 65 E N 0.121 120.203 120.200 -0.196 0.000 2.077 65 E HA -0.204 4.147 4.350 0.002 0.000 0.193 65 E C 1.778 178.292 176.600 -0.142 0.000 0.989 65 E CA 1.613 57.931 56.400 -0.136 0.000 0.800 65 E CB -0.162 29.490 29.700 -0.080 0.000 0.746 65 E HN 0.471 nan 8.360 nan 0.000 0.452 66 E N -0.454 119.657 120.200 -0.149 0.000 2.072 66 E HA -0.139 4.213 4.350 0.002 0.000 0.191 66 E C 2.208 178.708 176.600 -0.166 0.000 0.985 66 E CA 1.199 57.524 56.400 -0.125 0.000 0.801 66 E CB -0.226 29.419 29.700 -0.092 0.000 0.750 66 E HN 0.213 nan 8.360 nan 0.000 0.452 67 L N 1.607 122.661 121.223 -0.282 0.000 2.017 67 L HA -0.191 4.150 4.340 0.002 0.000 0.208 67 L C 2.027 178.760 176.870 -0.228 0.000 1.073 67 L CA 1.795 56.444 54.840 -0.319 0.000 0.745 67 L CB -0.255 41.436 42.059 -0.615 0.000 0.894 67 L HN 0.024 nan 8.230 nan 0.000 0.432 68 E N 0.473 120.536 120.200 -0.228 0.000 2.085 68 E HA -0.138 4.214 4.350 0.002 0.000 0.194 68 E C 1.244 177.782 176.600 -0.102 0.000 0.994 68 E CA 0.940 57.250 56.400 -0.149 0.000 0.801 68 E CB -0.525 29.094 29.700 -0.135 0.000 0.743 68 E HN 0.607 nan 8.360 nan 0.000 0.453 73 E N 1.492 121.681 120.200 -0.019 0.000 2.216 73 E HA 0.192 4.543 4.350 0.002 0.000 0.192 73 E C 0.487 177.087 176.600 0.001 0.000 0.988 73 E CA 0.892 57.287 56.400 -0.008 0.000 0.834 73 E CB 0.420 30.114 29.700 -0.010 0.000 0.772 73 E HN 0.532 nan 8.360 nan 0.000 0.479 74 G N 0.556 109.354 108.800 -0.002 0.000 2.692 74 G HA2 0.120 4.082 3.960 0.002 0.000 0.686 74 G HA3 0.120 4.082 3.960 0.002 0.000 0.686 74 G C -0.860 174.058 174.900 0.029 0.000 1.243 74 G CA -0.602 44.508 45.100 0.016 0.000 0.782 74 G HN 0.458 nan 8.290 nan 0.000 0.625 75 A N 1.457 124.318 122.820 0.068 0.000 2.540 75 A HA 0.702 5.023 4.320 0.002 0.000 0.297 75 A C -0.539 177.170 177.584 0.209 0.000 1.056 75 A CA -0.346 51.751 52.037 0.099 0.000 0.700 75 A CB 1.450 20.491 19.000 0.069 0.000 1.280 75 A HN 0.869 nan 8.150 nan 0.000 0.398 76 D N 1.497 121.981 120.400 0.139 0.000 2.423 76 D HA 0.175 4.816 4.640 0.002 0.000 0.238 76 D C 0.195 176.571 176.300 0.126 0.000 1.142 76 D CA 0.572 54.632 54.000 0.100 0.000 0.884 76 D CB 0.847 41.671 40.800 0.041 0.000 1.199 76 D HN 0.504 nan 8.370 nan 0.000 0.438 77 K N 1.289 121.654 120.400 -0.059 0.000 2.312 77 K HA 0.338 4.660 4.320 0.002 0.000 0.287 77 K C -0.885 175.693 176.600 -0.037 0.000 1.062 77 K CA -0.585 55.638 56.287 -0.106 0.000 0.934 77 K CB 0.475 32.731 32.500 -0.406 0.000 1.027 77 K HN 0.282 nan 8.250 nan 0.000 0.478 78 V N 1.483 121.405 119.914 0.013 0.000 2.531 78 V HA 0.722 4.843 4.120 0.002 0.000 0.301 78 V C 0.153 176.244 176.094 -0.004 0.000 1.034 78 V CA -0.653 61.645 62.300 -0.002 0.000 0.865 78 V CB 1.320 33.148 31.823 0.008 0.000 0.995 78 V HN 0.822 nan 8.190 nan 0.000 0.424 79 G N 2.852 111.634 108.800 -0.030 0.000 2.532 79 G HA2 0.424 4.385 3.960 0.002 0.000 0.291 79 G HA3 0.424 4.385 3.960 0.002 0.000 0.291 79 G C 0.675 175.523 174.900 -0.088 0.000 1.349 79 G CA 0.266 45.341 45.100 -0.041 0.000 1.038 79 G HN 0.844 nan 8.290 nan 0.000 0.518 80 T N 0.007 114.477 114.554 -0.140 0.000 2.665 80 T HA -0.219 4.133 4.350 0.002 0.000 0.268 80 T C 2.431 176.941 174.700 -0.316 0.000 1.035 80 T CA 1.935 63.845 62.100 -0.316 0.000 1.151 80 T CB -0.217 68.409 68.868 -0.403 0.000 0.862 80 T HN 0.643 nan 8.240 nan 0.000 0.438 81 R N 1.261 121.637 120.500 -0.207 0.000 2.235 81 R HA 0.035 4.376 4.340 0.002 0.000 0.213 81 R C 1.639 177.866 176.300 -0.122 0.000 1.059 81 R CA 1.291 57.292 56.100 -0.165 0.000 0.997 81 R CB -0.198 30.035 30.300 -0.113 0.000 0.884 81 R HN 0.290 nan 8.270 nan 0.000 0.462 82 E N 0.907 121.045 120.200 -0.102 0.000 2.442 82 E HA 0.097 4.448 4.350 0.002 0.000 0.195 82 E C 1.602 178.168 176.600 -0.056 0.000 1.030 82 E CA 0.351 56.711 56.400 -0.067 0.000 0.869 82 E CB 0.024 29.694 29.700 -0.049 0.000 0.857 82 E HN 0.347 nan 8.360 nan 0.000 0.505 83 I N 1.867 122.391 120.570 -0.077 0.000 2.118 83 I HA -0.229 3.942 4.170 0.002 0.000 0.241 83 I C -0.660 175.442 176.117 -0.026 0.000 1.070 83 I CA 1.228 62.505 61.300 -0.038 0.000 1.327 83 I CB -1.299 36.680 38.000 -0.034 0.000 1.034 83 I HN 0.145 nan 8.210 nan 0.000 0.405 84 P HA -0.133 nan 4.420 nan 0.000 0.218 84 P C 1.668 178.945 177.300 -0.039 0.000 1.149 84 P CA 1.570 64.646 63.100 -0.040 0.000 0.817 84 P CB -0.078 31.590 31.700 -0.054 0.000 0.785 85 I N 0.255 120.802 120.570 -0.038 0.000 2.233 85 I HA -0.154 4.017 4.170 0.002 0.000 0.243 85 I C 2.648 178.755 176.117 -0.017 0.000 1.093 85 I CA 1.103 62.384 61.300 -0.031 0.000 1.380 85 I CB -1.696 36.285 38.000 -0.031 0.000 1.067 85 I HN -0.155 nan 8.210 nan 0.000 0.413 86 V N -2.257 117.651 119.914 -0.009 0.000 2.453 86 V HA -0.126 3.996 4.120 0.002 0.000 0.247 86 V C 2.272 178.373 176.094 0.011 0.000 1.048 86 V CA 1.283 63.586 62.300 0.004 0.000 1.049 86 V CB -1.183 30.648 31.823 0.013 0.000 0.672 86 V HN 0.243 nan 8.190 nan 0.000 0.457 87 V N 1.346 121.266 119.914 0.010 0.000 2.287 87 V HA -0.212 3.910 4.120 0.002 0.000 0.248 87 V C 3.140 179.245 176.094 0.018 0.000 1.053 87 V CA 2.499 64.811 62.300 0.019 0.000 1.027 87 V CB -1.336 30.499 31.823 0.020 0.000 0.646 87 V HN 0.658 nan 8.190 nan 0.000 0.447 88 A N -0.816 122.002 122.820 -0.003 0.000 1.969 88 A HA -0.203 4.118 4.320 0.002 0.000 0.218 88 A C 2.108 179.696 177.584 0.008 0.000 1.169 88 A CA 1.655 53.689 52.037 -0.007 0.000 0.635 88 A CB -0.396 18.578 19.000 -0.044 0.000 0.810 88 A HN 0.636 nan 8.150 nan 0.000 0.445 89 E N -1.411 118.792 120.200 0.004 0.000 2.481 89 E HA 0.207 4.559 4.350 0.002 0.000 0.195 89 E C 0.972 177.580 176.600 0.014 0.000 1.047 89 E CA 0.233 56.637 56.400 0.007 0.000 0.867 89 E CB -0.116 29.585 29.700 0.003 0.000 0.858 89 E HN 0.719 nan 8.360 nan 0.000 0.513 90 G N 2.480 111.292 108.800 0.020 0.000 2.246 90 G HA2 -0.312 3.649 3.960 0.002 0.000 0.273 90 G HA3 -0.312 3.649 3.960 0.002 0.000 0.273 90 G C -0.115 174.797 174.900 0.019 0.000 1.055 90 G CA 0.515 45.628 45.100 0.022 0.000 0.851 90 G HN 0.129 nan 8.290 nan 0.000 0.500 91 K N -0.174 120.238 120.400 0.019 0.000 2.095 91 K HA 0.406 4.728 4.320 0.002 0.000 0.252 91 K C 0.385 177.000 176.600 0.026 0.000 0.977 91 K CA -1.029 55.270 56.287 0.021 0.000 0.900 91 K CB 0.549 33.061 32.500 0.020 0.000 1.060 91 K HN 0.132 nan 8.250 nan 0.000 0.449 92 N N 0.805 119.521 118.700 0.027 0.000 2.479 92 N HA 0.270 5.012 4.740 0.002 0.000 0.257 92 N C -1.041 174.498 175.510 0.048 0.000 1.232 92 N CA 0.128 53.197 53.050 0.032 0.000 0.920 92 N CB 1.159 39.661 38.487 0.025 0.000 1.105 92 N HN 0.622 nan 8.380 nan 0.000 0.444 93 A N 0.206 123.060 122.820 0.057 0.000 2.517 93 A HA 0.741 5.062 4.320 0.002 0.000 0.297 93 A C -1.137 176.507 177.584 0.100 0.000 1.050 93 A CA -0.775 51.312 52.037 0.082 0.000 0.694 93 A CB 1.115 20.152 19.000 0.063 0.000 1.277 93 A HN 0.631 nan 8.150 nan 0.000 0.400 94 A N 1.684 124.598 122.820 0.156 0.000 2.274 94 A HA 0.712 5.034 4.320 0.002 0.000 0.309 94 A C 0.542 178.221 177.584 0.158 0.000 1.226 94 A CA 0.206 52.346 52.037 0.172 0.000 0.853 94 A CB -0.061 19.076 19.000 0.228 0.000 1.146 94 A HN 1.710 nan 8.150 nan 0.000 0.518 95 T N 0.767 115.400 114.554 0.133 0.000 2.897 95 T HA 0.527 4.878 4.350 0.002 0.000 0.294 95 T C 0.688 175.449 174.700 0.101 0.000 1.004 95 T CA 0.143 62.307 62.100 0.105 0.000 1.106 95 T CB 0.750 69.681 68.868 0.105 0.000 0.949 95 T HN 0.928 nan 8.240 nan 0.000 0.520 96 T N -0.117 114.479 114.554 0.069 0.000 2.833 96 T HA 0.298 4.649 4.350 0.002 0.000 0.292 96 T C 1.633 176.364 174.700 0.051 0.000 1.031 96 T CA -0.577 61.554 62.100 0.052 0.000 0.937 96 T CB 0.208 69.093 68.868 0.027 0.000 1.256 96 T HN 0.314 nan 8.240 nan 0.000 0.551 97 V N 1.538 121.472 119.914 0.033 0.000 2.287 97 V HA -0.210 3.912 4.120 0.002 0.000 0.248 97 V C 3.230 179.355 176.094 0.051 0.000 1.053 97 V CA 2.606 64.927 62.300 0.035 0.000 1.027 97 V CB -1.481 30.350 31.823 0.013 0.000 0.646 97 V HN 1.101 nan 8.190 nan 0.000 0.447 98 S N 1.298 117.022 115.700 0.040 0.000 2.353 98 S HA -0.227 4.245 4.470 0.002 0.000 0.222 98 S C 2.106 176.757 174.600 0.085 0.000 1.035 98 S CA 1.646 59.876 58.200 0.049 0.000 1.025 98 S CB -0.740 62.467 63.200 0.012 0.000 0.902 98 S HN 0.611 nan 8.310 nan 0.000 0.440 99 A N 1.372 124.230 122.820 0.064 0.000 1.969 99 A HA 0.033 4.354 4.320 0.002 0.000 0.218 99 A C 2.400 180.086 177.584 0.170 0.000 1.169 99 A CA 1.886 53.982 52.037 0.100 0.000 0.635 99 A CB -1.475 17.559 19.000 0.057 0.000 0.810 99 A HN 0.600 nan 8.150 nan 0.000 0.445 100 T N 0.203 114.832 114.554 0.125 0.000 2.737 100 T HA -0.038 4.313 4.350 0.002 0.000 0.265 100 T C 1.811 176.580 174.700 0.115 0.000 1.038 100 T CA 1.392 63.562 62.100 0.116 0.000 1.144 100 T CB -0.335 68.589 68.868 0.093 0.000 0.866 100 T HN 0.408 nan 8.240 nan 0.000 0.434 101 I N 0.343 120.981 120.570 0.113 0.000 2.179 101 I HA -0.133 4.039 4.170 0.002 0.000 0.242 101 I C 2.127 178.322 176.117 0.129 0.000 1.088 101 I CA 1.310 62.669 61.300 0.099 0.000 1.357 101 I CB -0.360 37.694 38.000 0.089 0.000 1.051 101 I HN 0.153 nan 8.210 nan 0.000 0.409 102 F N 1.619 121.585 119.950 0.027 0.000 2.065 102 F HA -0.274 4.254 4.527 0.002 0.000 0.298 102 F C 2.234 178.054 175.800 0.033 0.000 1.112 102 F CA 1.868 59.885 58.000 0.028 0.000 1.212 102 F CB -0.291 38.724 39.000 0.025 0.000 0.975 102 F HN -0.112 nan 8.300 nan 0.000 0.476 103 L N -0.828 120.499 121.223 0.174 0.000 2.056 103 L HA -0.204 4.137 4.340 0.002 0.000 0.207 103 L C 2.527 179.393 176.870 -0.007 0.000 1.078 103 L CA 1.308 56.184 54.840 0.059 0.000 0.749 103 L CB -0.922 41.227 42.059 0.150 0.000 0.901 103 L HN 0.071 nan 8.230 nan 0.000 0.433 104 S N -0.268 115.445 115.700 0.022 0.000 2.383 104 S HA -0.233 4.239 4.470 0.002 0.000 0.229 104 S C 2.046 176.632 174.600 -0.024 0.000 1.030 104 S CA 1.383 59.589 58.200 0.010 0.000 1.002 104 S CB -0.283 62.931 63.200 0.024 0.000 0.829 104 S HN 0.272 nan 8.310 nan 0.000 0.467 105 R N 1.547 122.014 120.500 -0.055 0.000 2.152 105 R HA 0.081 4.423 4.340 0.002 0.000 0.232 105 R C 1.839 178.071 176.300 -0.114 0.000 1.117 105 R CA 1.346 57.399 56.100 -0.078 0.000 0.981 105 R CB -0.209 30.028 30.300 -0.105 0.000 0.870 105 R HN 0.262 nan 8.270 nan 0.000 0.451 106 R N -0.299 120.109 120.500 -0.153 0.000 2.300 106 R HA 0.204 4.546 4.340 0.002 0.000 0.199 106 R C 1.171 177.426 176.300 -0.074 0.000 0.920 106 R CA 0.919 56.938 56.100 -0.136 0.000 1.046 106 R CB 0.200 30.390 30.300 -0.183 0.000 0.984 106 R HN 0.423 nan 8.270 nan 0.000 0.493 107 I N -4.956 115.585 120.570 -0.049 0.000 4.050 107 I HA 0.487 4.658 4.170 0.002 0.000 0.327 107 I C 0.539 176.644 176.117 -0.020 0.000 1.473 107 I CA -0.034 61.249 61.300 -0.028 0.000 1.124 107 I CB 1.164 39.161 38.000 -0.005 0.000 1.129 107 I HN 0.102 nan 8.210 nan 0.000 0.428 108 G N 2.402 111.189 108.800 -0.022 0.000 2.136 108 G HA2 -0.212 3.749 3.960 0.002 0.000 0.242 108 G HA3 -0.212 3.749 3.960 0.002 0.000 0.242 108 G C -0.052 174.852 174.900 0.005 0.000 0.989 108 G CA 0.057 45.152 45.100 -0.008 0.000 0.682 108 G HN 0.472 nan 8.290 nan 0.000 0.522 109 I N 0.495 121.068 120.570 0.005 0.000 2.342 109 I HA 0.290 4.462 4.170 0.002 0.000 0.291 109 I C 1.178 177.295 176.117 0.001 0.000 1.010 109 I CA -0.355 60.949 61.300 0.006 0.000 1.308 109 I CB 1.208 39.215 38.000 0.012 0.000 1.400 109 I HN 0.180 nan 8.210 nan 0.000 0.488 110 E N 4.090 124.281 120.200 -0.015 0.000 2.413 110 E HA 0.136 4.487 4.350 0.002 0.000 0.203 110 E C -0.369 176.141 176.600 -0.149 0.000 0.957 110 E CA 0.280 56.657 56.400 -0.039 0.000 0.950 110 E CB 1.037 30.742 29.700 0.009 0.000 0.957 110 E HN 0.353 nan 8.360 nan 0.000 0.497 111 V N 2.047 121.882 119.914 -0.132 0.000 2.459 111 V HA 0.313 4.434 4.120 0.002 0.000 0.295 111 V C -0.266 175.769 176.094 -0.097 0.000 1.029 111 V CA -0.710 61.493 62.300 -0.163 0.000 0.874 111 V CB 1.900 33.607 31.823 -0.194 0.000 0.985 111 V HN -0.152 nan 8.190 nan 0.000 0.438 112 V N 4.890 124.752 119.914 -0.086 0.000 2.735 112 V HA 0.595 4.716 4.120 0.002 0.000 0.310 112 V C -0.539 175.524 176.094 -0.051 0.000 1.061 112 V CA -0.746 61.529 62.300 -0.041 0.000 0.913 112 V CB 2.330 34.146 31.823 -0.011 0.000 1.005 112 V HN 0.601 nan 8.190 nan 0.000 0.428 113 V N 3.446 123.344 119.914 -0.027 0.000 2.555 113 V HA 0.869 4.990 4.120 0.002 0.000 0.302 113 V C -0.199 175.889 176.094 -0.010 0.000 1.038 113 V CA 0.321 62.601 62.300 -0.033 0.000 0.887 113 V CB 2.215 34.016 31.823 -0.038 0.000 0.991 113 V HN 1.093 nan 8.190 nan 0.000 0.434 114 T N 2.930 117.472 114.554 -0.019 0.000 2.696 114 T HA 0.605 4.957 4.350 0.002 0.000 0.291 114 T C 0.745 175.444 174.700 -0.002 0.000 1.095 114 T CA 0.343 62.435 62.100 -0.013 0.000 1.026 114 T CB 1.458 70.318 68.868 -0.014 0.000 1.390 114 T HN 0.836 nan 8.240 nan 0.000 0.513 115 G N -0.088 108.731 108.800 0.031 0.000 2.557 115 G HA2 0.518 4.479 3.960 0.002 0.000 0.213 115 G HA3 0.518 4.479 3.960 0.002 0.000 0.213 115 G C 0.582 175.591 174.900 0.182 0.000 1.221 115 G CA 0.540 45.722 45.100 0.137 0.000 0.832 115 G HN 1.045 nan 8.290 nan 0.000 0.556 116 G N -0.681 108.143 108.800 0.040 0.000 2.667 116 G HA2 0.517 4.479 3.960 0.002 0.000 0.298 116 G HA3 0.517 4.479 3.960 0.002 0.000 0.298 116 G C -0.373 174.380 174.900 -0.244 0.000 1.377 116 G CA 0.280 45.260 45.100 -0.199 0.000 0.964 116 G HN 0.550 nan 8.290 nan 0.000 0.493 117 T N -0.775 113.677 114.554 -0.169 0.000 2.816 117 T HA 0.652 5.003 4.350 0.002 0.000 0.282 117 T C 1.127 175.731 174.700 -0.161 0.000 0.993 117 T CA 0.250 62.278 62.100 -0.119 0.000 0.994 117 T CB 1.362 70.202 68.868 -0.046 0.000 1.025 117 T HN 0.932 nan 8.240 nan 0.000 0.529 118 G N -0.929 107.806 108.800 -0.108 0.000 2.611 118 G HA2 0.598 4.559 3.960 0.002 0.000 0.273 118 G HA3 0.598 4.559 3.960 0.002 0.000 0.273 118 G C 0.232 175.076 174.900 -0.095 0.000 1.305 118 G CA -0.357 44.677 45.100 -0.109 0.000 1.010 118 G HN 1.286 nan 8.290 nan 0.000 0.509 119 G N -2.627 106.102 108.800 -0.117 0.000 2.474 119 G HA2 0.426 4.387 3.960 0.002 0.000 0.234 119 G HA3 0.426 4.387 3.960 0.002 0.000 0.234 119 G C -1.426 173.430 174.900 -0.073 0.000 1.204 119 G CA -0.077 44.975 45.100 -0.080 0.000 0.939 119 G HN 0.974 nan 8.290 nan 0.000 0.491 120 V N 2.473 122.355 119.914 -0.052 0.000 2.455 120 V HA 0.319 4.440 4.120 0.002 0.000 0.273 120 V C 0.221 176.286 176.094 -0.049 0.000 1.045 120 V CA -0.457 61.844 62.300 0.002 0.000 0.976 120 V CB 0.434 32.268 31.823 0.019 0.000 0.993 120 V HN 0.534 nan 8.190 nan 0.000 0.475 121 H N 4.898 123.976 119.070 0.014 0.000 2.547 121 H HA 0.254 4.811 4.556 0.002 0.000 0.362 121 H C -2.236 173.108 175.328 0.027 0.000 1.181 121 H CA -1.819 54.241 56.048 0.021 0.000 1.376 121 H CB 1.149 30.919 29.762 0.014 0.000 1.488 121 H HN 0.398 nan 8.280 nan 0.000 0.583 122 P HA -0.060 nan 4.420 nan 0.000 0.264 122 P C 0.925 178.279 177.300 0.090 0.000 1.183 122 P CA 1.376 64.538 63.100 0.103 0.000 0.763 122 P CB 0.337 32.096 31.700 0.098 0.000 0.807 123 G N 3.027 111.865 108.800 0.063 0.000 2.258 123 G HA2 -0.332 3.629 3.960 0.002 0.000 0.233 123 G HA3 -0.332 3.629 3.960 0.002 0.000 0.233 123 G C 0.659 175.584 174.900 0.042 0.000 1.006 123 G CA 0.147 45.274 45.100 0.045 0.000 0.620 123 G HN 0.554 nan 8.290 nan 0.000 0.511 124 R N -1.773 118.760 120.500 0.056 0.000 3.953 124 R HA -0.212 4.130 4.340 0.002 0.000 0.340 124 R C 1.336 177.659 176.300 0.038 0.000 1.195 124 R CA 1.218 57.346 56.100 0.047 0.000 0.929 124 R CB -2.179 28.141 30.300 0.034 0.000 1.402 124 R HN 1.154 nan 8.270 nan 0.000 0.540 125 V N -0.042 119.893 119.914 0.036 0.000 3.212 125 V HA 0.073 4.194 4.120 0.002 0.000 0.244 125 V C 0.325 176.429 176.094 0.017 0.000 1.151 125 V CA 1.047 63.358 62.300 0.018 0.000 1.119 125 V CB 0.553 32.379 31.823 0.005 0.000 0.838 125 V HN 0.242 nan 8.190 nan 0.000 0.470 126 D N 1.221 121.637 120.400 0.026 0.000 2.365 126 D HA 0.322 4.963 4.640 0.002 0.000 0.237 126 D C -0.741 175.641 176.300 0.137 0.000 1.190 126 D CA 0.330 54.333 54.000 0.005 0.000 0.867 126 D CB 1.042 41.764 40.800 -0.130 0.000 1.050 126 D HN 0.159 nan 8.370 nan 0.000 0.491 127 V N 3.038 123.011 119.914 0.100 0.000 2.577 127 V HA 0.255 4.376 4.120 0.002 0.000 0.303 127 V C 0.419 176.565 176.094 0.087 0.000 1.042 127 V CA -1.104 61.264 62.300 0.113 0.000 0.872 127 V CB 1.636 33.492 31.823 0.054 0.000 0.998 127 V HN 0.561 nan 8.190 nan 0.000 0.423 128 S N 2.789 118.550 115.700 0.102 0.000 2.560 128 S HA 0.049 4.520 4.470 0.002 0.000 0.284 128 S C 1.205 175.820 174.600 0.025 0.000 1.327 128 S CA 0.015 58.254 58.200 0.066 0.000 1.055 128 S CB 0.793 64.023 63.200 0.050 0.000 0.868 128 S HN 0.798 nan 8.310 nan 0.000 0.506 129 Q N 2.225 122.031 119.800 0.010 0.000 2.297 129 Q HA -0.157 4.184 4.340 0.002 0.000 0.208 129 Q C 1.036 177.039 176.000 0.004 0.000 0.981 129 Q CA 1.549 57.350 55.803 -0.004 0.000 0.876 129 Q CB -0.109 28.614 28.738 -0.025 0.000 0.921 129 Q HN 0.700 nan 8.270 nan 0.000 0.446 130 D N 0.687 121.092 120.400 0.008 0.000 2.133 130 D HA -0.178 4.463 4.640 0.002 0.000 0.195 130 D C 1.800 178.108 176.300 0.014 0.000 0.997 130 D CA 1.054 55.060 54.000 0.011 0.000 0.840 130 D CB -0.186 40.615 40.800 0.002 0.000 0.947 130 D HN 0.262 nan 8.370 nan 0.000 0.452 131 L N 0.363 121.591 121.223 0.009 0.000 2.027 131 L HA -0.140 4.202 4.340 0.002 0.000 0.206 131 L C 2.478 179.353 176.870 0.009 0.000 1.074 131 L CA 1.300 56.144 54.840 0.006 0.000 0.745 131 L CB -0.956 41.103 42.059 0.001 0.000 0.898 131 L HN 0.041 nan 8.230 nan 0.000 0.433 132 T N -1.048 113.511 114.554 0.009 0.000 2.720 132 T HA -0.189 4.162 4.350 0.002 0.000 0.268 132 T C 0.964 175.681 174.700 0.028 0.000 1.037 132 T CA 0.991 63.099 62.100 0.012 0.000 1.144 132 T CB -0.182 68.688 68.868 0.004 0.000 0.864 132 T HN 0.214 nan 8.240 nan 0.000 0.444 136 S N 0.479 116.204 115.700 0.042 0.000 2.593 136 S HA 0.474 4.945 4.470 0.002 0.000 0.235 136 S C 0.033 174.668 174.600 0.058 0.000 1.059 136 S CA -0.133 58.098 58.200 0.052 0.000 0.953 136 S CB 1.029 64.274 63.200 0.075 0.000 0.897 136 S HN 0.323 nan 8.310 nan 0.000 0.507 137 S N 1.248 116.985 115.700 0.062 0.000 2.547 137 S HA 0.492 4.963 4.470 0.002 0.000 0.281 137 S C -0.716 173.921 174.600 0.060 0.000 1.118 137 S CA -0.728 57.508 58.200 0.059 0.000 0.947 137 S CB 2.412 65.660 63.200 0.080 0.000 1.053 137 S HN 0.280 nan 8.310 nan 0.000 0.482 138 R N 1.626 122.162 120.500 0.060 0.000 2.254 138 R HA 0.750 5.092 4.340 0.002 0.000 0.318 138 R C -0.613 175.775 176.300 0.147 0.000 1.031 138 R CA -0.082 56.081 56.100 0.105 0.000 0.905 138 R CB 0.557 30.905 30.300 0.081 0.000 1.050 138 R HN 0.804 nan 8.270 nan 0.000 0.456 139 A N 3.009 125.933 122.820 0.174 0.000 2.566 139 A HA 0.404 4.725 4.320 0.002 0.000 0.290 139 A C -1.647 175.922 177.584 -0.026 0.000 1.071 139 A CA -0.708 51.377 52.037 0.079 0.000 0.658 139 A CB 1.526 20.540 19.000 0.023 0.000 1.285 139 A HN 0.418 nan 8.150 nan 0.000 0.427 140 V N 1.107 120.870 119.914 -0.252 0.000 2.350 140 V HA 0.525 4.646 4.120 0.002 0.000 0.276 140 V C -0.566 175.443 176.094 -0.142 0.000 1.028 140 V CA -0.258 61.894 62.300 -0.245 0.000 0.860 140 V CB 0.916 32.490 31.823 -0.416 0.000 0.990 140 V HN 0.761 nan 8.190 nan 0.000 0.453 141 L N 7.035 128.212 121.223 -0.076 0.000 2.298 141 L HA 0.601 4.942 4.340 0.002 0.000 0.284 141 L C -0.314 176.521 176.870 -0.058 0.000 1.013 141 L CA 0.042 54.850 54.840 -0.054 0.000 0.824 141 L CB 1.682 43.730 42.059 -0.018 0.000 1.221 141 L HN 0.441 nan 8.230 nan 0.000 0.418 142 V N 4.828 124.694 119.914 -0.080 0.000 2.432 142 V HA 0.703 4.824 4.120 0.002 0.000 0.271 142 V C 0.281 176.340 176.094 -0.059 0.000 1.046 142 V CA 0.151 62.398 62.300 -0.087 0.000 0.945 142 V CB 0.676 32.419 31.823 -0.134 0.000 0.992 142 V HN 0.951 nan 8.190 nan 0.000 0.471 143 S N 2.884 118.557 115.700 -0.046 0.000 2.638 143 S HA 0.462 4.933 4.470 0.002 0.000 0.274 143 S C -0.191 174.383 174.600 -0.044 0.000 1.157 143 S CA -0.655 57.524 58.200 -0.035 0.000 0.826 143 S CB 2.072 65.253 63.200 -0.031 0.000 1.139 143 S HN 0.406 nan 8.310 nan 0.000 0.474 144 S N 1.322 117.006 115.700 -0.027 0.000 2.596 144 S HA 0.615 5.086 4.470 0.002 0.000 0.248 144 S C 1.010 175.532 174.600 -0.130 0.000 1.162 144 S CA 0.083 58.252 58.200 -0.050 0.000 1.185 144 S CB -0.775 62.424 63.200 -0.003 0.000 0.833 144 S HN 1.626 nan 8.310 nan 0.000 0.472 145 G N 2.347 111.021 108.800 -0.209 0.000 2.498 145 G HA2 -0.242 3.719 3.960 0.002 0.000 0.251 145 G HA3 -0.242 3.719 3.960 0.002 0.000 0.251 145 G C -0.273 174.508 174.900 -0.198 0.000 1.170 145 G CA -0.138 44.715 45.100 -0.410 0.000 0.944 145 G HN 0.762 nan 8.290 nan 0.000 0.567 146 I N -1.790 118.666 120.570 -0.190 0.000 2.797 146 I HA 0.772 4.943 4.170 0.002 0.000 0.307 146 I C 0.288 176.230 176.117 -0.292 0.000 1.033 146 I CA -1.327 59.889 61.300 -0.140 0.000 1.071 146 I CB 1.759 39.780 38.000 0.035 0.000 1.255 146 I HN 0.516 nan 8.210 nan 0.000 0.445 147 K N 2.220 122.342 120.400 -0.463 0.000 2.436 147 K HA 0.126 4.447 4.320 0.002 0.000 0.275 147 K C 0.917 177.331 176.600 -0.311 0.000 0.999 147 K CA -0.073 55.781 56.287 -0.722 0.000 0.980 147 K CB 0.805 32.866 32.500 -0.732 0.000 0.919 147 K HN 0.662 nan 8.250 nan 0.000 0.484 148 S N 1.875 117.468 115.700 -0.179 0.000 2.500 148 S HA -0.105 4.366 4.470 0.002 0.000 0.239 148 S C 1.638 176.356 174.600 0.195 0.000 0.989 148 S CA 0.795 59.069 58.200 0.122 0.000 0.951 148 S CB -0.410 63.008 63.200 0.364 0.000 0.759 148 S HN 0.659 nan 8.310 nan 0.000 0.523 149 I N -1.546 119.068 120.570 0.074 0.000 3.684 149 I HA 0.254 4.425 4.170 0.002 0.000 0.304 149 I C 0.208 176.345 176.117 0.033 0.000 1.278 149 I CA 0.073 61.432 61.300 0.098 0.000 1.272 149 I CB -0.187 37.877 38.000 0.106 0.000 1.029 149 I HN 0.053 nan 8.210 nan 0.000 0.458 150 L N 1.063 122.261 121.223 -0.042 0.000 2.431 150 L HA 0.301 4.642 4.340 0.002 0.000 0.260 150 L C 0.245 177.117 176.870 0.003 0.000 1.098 150 L CA -0.563 54.210 54.840 -0.111 0.000 0.800 150 L CB 0.430 42.383 42.059 -0.177 0.000 1.210 150 L HN 0.045 nan 8.230 nan 0.000 0.465 151 D N 0.547 120.949 120.400 0.002 0.000 2.359 151 D HA 0.066 4.707 4.640 0.002 0.000 0.250 151 D C 0.781 177.103 176.300 0.037 0.000 1.264 151 D CA -0.011 54.013 54.000 0.040 0.000 0.911 151 D CB 1.300 42.125 40.800 0.042 0.000 1.056 151 D HN 0.209 nan 8.370 nan 0.000 0.499 152 V N 4.311 124.255 119.914 0.050 0.000 2.261 152 V HA -0.210 3.912 4.120 0.002 0.000 0.246 152 V C 2.395 178.521 176.094 0.054 0.000 1.047 152 V CA 1.899 64.228 62.300 0.048 0.000 1.015 152 V CB -0.530 31.294 31.823 0.003 0.000 0.642 152 V HN 0.647 nan 8.190 nan 0.000 0.446 153 E N 0.394 120.618 120.200 0.039 0.000 2.049 153 E HA -0.279 4.073 4.350 0.002 0.000 0.198 153 E C 2.210 178.852 176.600 0.070 0.000 1.007 153 E CA 1.715 58.145 56.400 0.049 0.000 0.809 153 E CB -0.287 29.434 29.700 0.035 0.000 0.749 153 E HN 0.540 nan 8.360 nan 0.000 0.450 154 A N 0.121 122.970 122.820 0.049 0.000 1.933 154 A HA -0.160 4.161 4.320 0.002 0.000 0.218 154 A C 2.378 179.978 177.584 0.027 0.000 1.175 154 A CA 2.026 54.084 52.037 0.035 0.000 0.628 154 A CB -0.866 18.151 19.000 0.029 0.000 0.814 154 A HN 0.371 nan 8.150 nan 0.000 0.444 155 T N -1.007 113.570 114.554 0.038 0.000 2.737 155 T HA -0.095 4.257 4.350 0.002 0.000 0.265 155 T C 1.625 176.334 174.700 0.015 0.000 1.038 155 T CA 1.477 63.594 62.100 0.029 0.000 1.144 155 T CB -0.379 68.517 68.868 0.046 0.000 0.866 155 T HN 0.447 nan 8.240 nan 0.000 0.434 156 F N 2.236 122.092 119.950 -0.157 0.000 2.134 156 F HA -0.011 4.517 4.527 0.003 0.000 0.299 156 F C 1.367 177.045 175.800 -0.204 0.000 1.097 156 F CA 0.882 58.699 58.000 -0.305 0.000 1.264 156 F CB -0.193 38.562 39.000 -0.408 0.000 1.001 156 F HN 0.002 nan 8.300 nan 0.000 0.479 160 E N 0.907 120.935 120.200 -0.286 0.000 2.031 160 E HA -0.184 4.167 4.350 0.002 0.000 0.193 160 E C 1.549 178.069 176.600 -0.134 0.000 0.994 160 E CA 2.264 58.526 56.400 -0.229 0.000 0.800 160 E CB 0.135 29.680 29.700 -0.259 0.000 0.752 160 E HN 0.373 nan 8.360 nan 0.000 0.447 161 T N 1.530 116.016 114.554 -0.113 0.000 2.699 161 T HA -0.151 4.200 4.350 0.002 0.000 0.268 161 T C 1.706 176.372 174.700 -0.057 0.000 1.036 161 T CA 1.295 63.352 62.100 -0.071 0.000 1.147 161 T CB -0.185 68.648 68.868 -0.058 0.000 0.862 161 T HN 0.189 nan 8.240 nan 0.000 0.446 162 L N 0.671 121.859 121.223 -0.059 0.000 2.610 162 L HA 0.102 4.443 4.340 0.002 0.000 0.232 162 L C 0.554 177.401 176.870 -0.038 0.000 1.149 162 L CA 0.463 55.278 54.840 -0.041 0.000 0.872 162 L CB -0.623 41.416 42.059 -0.034 0.000 0.992 162 L HN 0.380 nan 8.230 nan 0.000 0.447 163 E N -0.128 120.041 120.200 -0.051 0.000 2.513 163 E HA -0.219 4.132 4.350 0.002 0.000 0.257 163 E C -0.135 176.444 176.600 -0.036 0.000 1.098 163 E CA 0.183 56.556 56.400 -0.044 0.000 0.752 163 E CB -1.635 28.048 29.700 -0.029 0.000 1.324 163 E HN 0.455 nan 8.360 nan 0.000 0.403 164 I N 2.205 122.746 120.570 -0.049 0.000 2.291 164 I HA 0.199 4.370 4.170 0.002 0.000 0.292 164 I C -1.678 174.417 176.117 -0.035 0.000 1.064 164 I CA -1.953 59.328 61.300 -0.031 0.000 1.269 164 I CB 0.359 38.341 38.000 -0.029 0.000 1.418 164 I HN -0.147 nan 8.210 nan 0.000 0.485 165 P HA 0.232 nan 4.420 nan 0.000 0.276 165 P C -0.997 176.318 177.300 0.026 0.000 1.230 165 P CA -0.053 63.048 63.100 0.002 0.000 0.776 165 P CB 0.984 32.697 31.700 0.021 0.000 0.888 166 L N 3.440 124.681 121.223 0.031 0.000 2.365 166 L HA 0.674 5.015 4.340 0.002 0.000 0.273 166 L C 0.179 177.109 176.870 0.100 0.000 1.000 166 L CA -1.232 53.660 54.840 0.087 0.000 0.819 166 L CB 2.174 44.300 42.059 0.113 0.000 1.284 166 L HN 0.211 nan 8.230 nan 0.000 0.418 167 V N -1.114 118.871 119.914 0.118 0.000 2.760 167 V HA 0.823 4.944 4.120 0.002 0.000 0.309 167 V C 0.030 176.207 176.094 0.138 0.000 1.077 167 V CA -0.568 61.801 62.300 0.115 0.000 0.910 167 V CB 1.541 33.422 31.823 0.097 0.000 1.008 167 V HN 0.781 nan 8.190 nan 0.000 0.424 168 G N 2.690 111.567 108.800 0.129 0.000 2.339 168 G HA2 0.498 4.459 3.960 0.002 0.000 0.287 168 G HA3 0.498 4.459 3.960 0.002 0.000 0.287 168 G C -0.880 174.096 174.900 0.126 0.000 1.163 168 G CA -0.433 44.743 45.100 0.127 0.000 0.872 168 G HN 0.827 nan 8.290 nan 0.000 0.464 169 F N 3.446 123.404 119.950 0.015 0.000 2.462 169 F HA 0.277 4.806 4.527 0.002 0.000 0.360 169 F C 1.568 177.371 175.800 0.006 0.000 1.134 169 F CA -0.525 57.478 58.000 0.005 0.000 1.148 169 F CB 0.204 39.200 39.000 -0.006 0.000 1.147 169 F HN 0.686 nan 8.300 nan 0.000 0.550 170 R N 2.254 122.519 120.500 -0.392 0.000 3.387 170 R HA -0.239 4.102 4.340 0.002 0.000 0.254 170 R C -0.268 175.985 176.300 -0.078 0.000 1.006 170 R CA 1.006 56.953 56.100 -0.255 0.000 0.677 170 R CB -2.064 28.056 30.300 -0.301 0.000 1.063 170 R HN 0.614 nan 8.270 nan 0.000 0.453 171 T N -1.883 112.654 114.554 -0.028 0.000 2.932 171 T HA 0.204 4.556 4.350 0.002 0.000 0.318 171 T C 0.356 175.073 174.700 0.029 0.000 1.265 171 T CA -0.091 62.015 62.100 0.009 0.000 1.036 171 T CB 1.254 70.140 68.868 0.031 0.000 1.209 171 T HN 0.245 nan 8.240 nan 0.000 0.484 172 N N 1.607 120.326 118.700 0.032 0.000 2.270 172 N HA 0.225 4.966 4.740 0.002 0.000 0.198 172 N C -0.077 175.476 175.510 0.073 0.000 1.117 172 N CA -0.247 52.834 53.050 0.052 0.000 0.845 172 N CB 0.442 38.951 38.487 0.036 0.000 0.980 172 N HN 0.660 nan 8.380 nan 0.000 0.486 173 E N 0.381 120.622 120.200 0.068 0.000 2.133 173 E HA 0.343 4.694 4.350 0.002 0.000 0.274 173 E C -1.157 175.510 176.600 0.113 0.000 0.930 173 E CA -1.013 55.430 56.400 0.072 0.000 0.770 173 E CB 0.426 30.146 29.700 0.033 0.000 1.104 173 E HN 0.335 nan 8.360 nan 0.000 0.403 174 F N 7.738 127.677 119.950 -0.018 0.000 2.557 174 F HA 0.223 4.751 4.527 0.002 0.000 0.384 174 F C -2.009 173.777 175.800 -0.024 0.000 1.057 174 F CA -1.912 56.090 58.000 0.003 0.000 1.169 174 F CB 0.391 39.354 39.000 -0.062 0.000 1.070 174 F HN 0.374 nan 8.300 nan 0.000 0.554 175 P HA 0.127 nan 4.420 nan 0.000 0.276 175 P C -0.876 176.131 177.300 -0.488 0.000 1.244 175 P CA -0.390 62.503 63.100 -0.346 0.000 0.801 175 P CB 1.525 33.085 31.700 -0.233 0.000 1.006 176 L N 4.233 125.317 121.223 -0.231 0.000 2.732 176 L HA 0.343 4.684 4.340 0.002 0.000 0.246 176 L C 0.349 177.211 176.870 -0.013 0.000 1.407 176 L CA -0.509 54.229 54.840 -0.171 0.000 0.861 176 L CB -1.291 40.653 42.059 -0.192 0.000 1.161 176 L HN 0.330 nan 8.230 nan 0.000 0.510 177 F N 0.965 120.761 119.950 -0.255 0.000 2.506 177 F HA -0.498 4.030 4.527 0.002 0.000 0.734 177 F C 0.966 176.643 175.800 -0.206 0.000 0.569 177 F CA 2.443 60.255 58.000 -0.314 0.000 0.857 177 F CB -1.413 37.289 39.000 -0.498 0.000 1.564 177 F HN 0.176 nan 8.300 nan 0.000 0.273 178 F N 1.233 121.137 119.950 -0.077 0.000 2.333 178 F HA 0.104 4.632 4.527 0.002 0.000 0.300 178 F C 1.518 177.308 175.800 -0.017 0.000 1.083 178 F CA 1.365 59.292 58.000 -0.121 0.000 1.395 178 F CB -0.907 38.080 39.000 -0.022 0.000 1.056 178 F HN 0.028 nan 8.300 nan 0.000 0.529 179 S N -0.632 115.173 115.700 0.176 0.000 2.501 179 S HA 0.425 4.897 4.470 0.002 0.000 0.301 179 S C 0.916 175.540 174.600 0.040 0.000 1.096 179 S CA -0.833 57.441 58.200 0.124 0.000 1.063 179 S CB 2.377 65.676 63.200 0.164 0.000 1.042 179 S HN 0.079 nan 8.310 nan 0.000 0.494 180 R N 1.096 121.616 120.500 0.033 0.000 2.093 180 R HA 0.100 4.441 4.340 0.002 0.000 0.224 180 R C -0.037 176.258 176.300 -0.008 0.000 1.101 180 R CA 0.863 56.966 56.100 0.005 0.000 0.979 180 R CB 0.072 30.381 30.300 0.015 0.000 0.877 180 R HN 0.452 nan 8.270 nan 0.000 0.441 181 K N 0.096 120.502 120.400 0.009 0.000 2.182 181 K HA 0.162 4.483 4.320 0.002 0.000 0.262 181 K C 0.367 176.964 176.600 -0.005 0.000 0.957 181 K CA -0.190 56.100 56.287 0.006 0.000 0.842 181 K CB 2.025 34.536 32.500 0.018 0.000 1.099 181 K HN -0.010 nan 8.250 nan 0.000 0.438 182 S N 0.575 116.264 115.700 -0.018 0.000 2.575 182 S HA 0.191 4.663 4.470 0.002 0.000 0.230 182 S C 1.307 175.877 174.600 -0.050 0.000 1.062 182 S CA 0.340 58.515 58.200 -0.042 0.000 0.913 182 S CB 0.544 63.756 63.200 0.019 0.000 0.837 182 S HN 0.938 nan 8.310 nan 0.000 0.487 183 G N 1.640 110.413 108.800 -0.046 0.000 2.176 183 G HA2 -0.162 3.799 3.960 0.002 0.000 0.232 183 G HA3 -0.162 3.799 3.960 0.002 0.000 0.232 183 G C -0.070 174.755 174.900 -0.125 0.000 0.986 183 G CA -0.305 44.758 45.100 -0.062 0.000 0.643 183 G HN 0.491 nan 8.290 nan 0.000 0.522 184 R N 0.452 120.833 120.500 -0.199 0.000 2.460 184 R HA 0.580 4.921 4.340 0.002 0.000 0.303 184 R C 0.061 176.268 176.300 -0.155 0.000 0.968 184 R CA -0.779 55.080 56.100 -0.403 0.000 0.889 184 R CB 1.092 30.686 30.300 -1.176 0.000 1.123 184 R HN 0.166 nan 8.270 nan 0.000 0.455 185 R N 1.560 122.025 120.500 -0.058 0.000 2.349 185 R HA 0.411 4.753 4.340 0.002 0.000 0.299 185 R C -0.004 176.411 176.300 0.191 0.000 1.027 185 R CA -0.515 55.627 56.100 0.070 0.000 0.958 185 R CB 1.550 31.883 30.300 0.056 0.000 1.047 185 R HN 0.511 nan 8.270 nan 0.000 0.468 186 V N 0.057 120.084 119.914 0.188 0.000 3.001 186 V HA 0.622 4.743 4.120 0.002 0.000 0.314 186 V C -2.490 173.675 176.094 0.119 0.000 1.099 186 V CA -2.685 59.733 62.300 0.198 0.000 0.989 186 V CB 1.968 33.954 31.823 0.272 0.000 1.040 186 V HN 0.590 nan 8.190 nan 0.000 0.434 187 P HA 0.252 nan 4.420 nan 0.000 0.268 187 P C -0.830 176.504 177.300 0.056 0.000 1.204 187 P CA -0.088 63.048 63.100 0.061 0.000 0.768 187 P CB 0.651 32.381 31.700 0.049 0.000 0.842 188 R N 2.956 123.474 120.500 0.030 0.000 2.428 188 R HA 0.527 4.868 4.340 0.002 0.000 0.294 188 R C -0.147 176.143 176.300 -0.016 0.000 1.000 188 R CA -0.727 55.377 56.100 0.006 0.000 0.960 188 R CB 0.319 30.612 30.300 -0.012 0.000 1.076 188 R HN 0.450 nan 8.270 nan 0.000 0.475 189 I N -0.024 120.519 120.570 -0.043 0.000 2.957 189 I HA 0.441 4.612 4.170 0.002 0.000 0.310 189 I C 0.081 176.065 176.117 -0.221 0.000 1.063 189 I CA -0.395 60.859 61.300 -0.076 0.000 1.033 189 I CB 2.152 40.151 38.000 -0.003 0.000 1.230 189 I HN 0.554 nan 8.210 nan 0.000 0.447 190 E N 1.521 121.596 120.200 -0.208 0.000 2.447 190 E HA 0.171 4.522 4.350 0.002 0.000 0.204 190 E C -0.589 175.800 176.600 -0.352 0.000 0.977 190 E CA 0.349 56.575 56.400 -0.289 0.000 0.950 190 E CB -0.124 29.487 29.700 -0.148 0.000 0.975 190 E HN 0.850 nan 8.360 nan 0.000 0.496 191 N N -2.063 116.530 118.700 -0.179 0.000 3.116 191 N HA 0.043 4.784 4.740 0.002 0.000 0.244 191 N C 0.463 176.118 175.510 0.242 0.000 1.485 191 N CA -0.554 52.524 53.050 0.047 0.000 0.884 191 N CB 0.831 39.342 38.487 0.041 0.000 1.415 191 N HN -0.279 nan 8.380 nan 0.000 0.524 192 V N 0.255 120.341 119.914 0.286 0.000 2.490 192 V HA -0.151 3.971 4.120 0.002 0.000 0.250 192 V C 2.115 178.270 176.094 0.101 0.000 1.061 192 V CA 1.718 64.124 62.300 0.176 0.000 1.064 192 V CB -0.678 31.190 31.823 0.075 0.000 0.670 192 V HN 0.645 nan 8.190 nan 0.000 0.461 193 E N 0.113 120.362 120.200 0.082 0.000 2.085 193 E HA -0.224 4.128 4.350 0.002 0.000 0.194 193 E C 2.269 178.904 176.600 0.059 0.000 0.994 193 E CA 1.304 57.738 56.400 0.057 0.000 0.801 193 E CB -0.130 29.595 29.700 0.042 0.000 0.743 193 E HN 0.691 nan 8.360 nan 0.000 0.453 194 E N 0.145 120.381 120.200 0.060 0.000 2.051 194 E HA -0.143 4.208 4.350 0.002 0.000 0.192 194 E C 2.273 178.917 176.600 0.075 0.000 0.991 194 E CA 1.173 57.606 56.400 0.054 0.000 0.799 194 E CB -0.035 29.687 29.700 0.036 0.000 0.748 194 E HN 0.071 nan 8.360 nan 0.000 0.449 195 V N 1.761 121.734 119.914 0.098 0.000 2.287 195 V HA -0.276 3.845 4.120 0.002 0.000 0.248 195 V C 2.394 178.549 176.094 0.102 0.000 1.053 195 V CA 1.626 63.985 62.300 0.098 0.000 1.027 195 V CB -0.504 31.372 31.823 0.088 0.000 0.646 195 V HN 0.257 nan 8.190 nan 0.000 0.447 196 L N -0.504 120.774 121.223 0.091 0.000 2.141 196 L HA -0.167 4.174 4.340 0.002 0.000 0.209 196 L C 2.528 179.471 176.870 0.122 0.000 1.094 196 L CA 1.586 56.499 54.840 0.121 0.000 0.763 196 L CB -0.573 41.537 42.059 0.084 0.000 0.908 196 L HN 0.298 nan 8.230 nan 0.000 0.437 197 K N 0.899 121.348 120.400 0.083 0.000 2.057 197 K HA -0.139 4.182 4.320 0.002 0.000 0.206 197 K C 2.059 178.694 176.600 0.060 0.000 1.050 197 K CA 1.208 57.530 56.287 0.058 0.000 0.935 197 K CB -0.010 32.515 32.500 0.041 0.000 0.715 197 K HN 0.193 nan 8.250 nan 0.000 0.439 198 I N -0.075 120.542 120.570 0.080 0.000 2.142 198 I HA -0.286 3.885 4.170 0.002 0.000 0.240 198 I C 2.240 178.417 176.117 0.099 0.000 1.078 198 I CA 1.253 62.600 61.300 0.078 0.000 1.343 198 I CB -0.417 37.634 38.000 0.086 0.000 1.046 198 I HN 0.226 nan 8.210 nan 0.000 0.405 199 Y N 2.081 122.386 120.300 0.009 0.000 2.181 199 Y HA -0.237 4.314 4.550 0.002 0.000 0.288 199 Y C 2.555 178.455 175.900 0.000 0.000 1.146 199 Y CA 1.576 59.678 58.100 0.004 0.000 1.164 199 Y CB -0.174 38.287 38.460 0.002 0.000 0.982 199 Y HN 0.111 nan 8.280 nan 0.000 0.515 200 E N 0.297 120.472 120.200 -0.042 0.000 2.110 200 E HA -0.083 4.269 4.350 0.002 0.000 0.193 200 E C 1.306 177.836 176.600 -0.115 0.000 0.988 200 E CA 0.875 57.202 56.400 -0.121 0.000 0.804 200 E CB -0.521 29.167 29.700 -0.020 0.000 0.745 200 E HN 0.317 nan 8.360 nan 0.000 0.458 207 L N 1.657 122.855 121.223 -0.042 0.000 2.270 207 L HA 0.475 4.816 4.340 0.002 0.000 0.286 207 L C -0.244 176.613 176.870 -0.022 0.000 1.059 207 L CA -0.392 54.432 54.840 -0.027 0.000 0.839 207 L CB 0.848 42.893 42.059 -0.024 0.000 1.221 207 L HN 0.086 nan 8.230 nan 0.000 0.431 208 E N 4.855 125.049 120.200 -0.011 0.000 1.932 208 E HA 0.315 4.666 4.350 0.002 0.000 0.259 208 E C -1.167 175.444 176.600 0.018 0.000 1.099 208 E CA -0.065 56.336 56.400 0.001 0.000 0.970 208 E CB -0.056 29.645 29.700 0.001 0.000 1.143 208 E HN 0.293 nan 8.360 nan 0.000 0.441 209 K N 1.530 121.948 120.400 0.029 0.000 2.536 209 K HA 0.375 4.696 4.320 0.002 0.000 0.269 209 K C -0.720 175.919 176.600 0.064 0.000 0.965 209 K CA -0.859 55.450 56.287 0.037 0.000 0.860 209 K CB 1.613 34.127 32.500 0.023 0.000 1.423 209 K HN 0.120 nan 8.250 nan 0.000 0.438 210 T N 1.866 116.455 114.554 0.059 0.000 2.832 210 T HA 0.238 4.590 4.350 0.002 0.000 0.296 210 T C 0.356 175.096 174.700 0.066 0.000 0.968 210 T CA -0.351 61.789 62.100 0.068 0.000 1.107 210 T CB 0.404 69.301 68.868 0.048 0.000 0.916 210 T HN 0.333 nan 8.240 nan 0.000 0.517 214 L N 4.133 125.402 121.223 0.076 0.000 2.257 214 L HA 0.597 4.939 4.340 0.002 0.000 0.290 214 L C -0.041 176.861 176.870 0.054 0.000 1.044 214 L CA -0.124 54.739 54.840 0.040 0.000 0.810 214 L CB 1.248 43.340 42.059 0.056 0.000 1.193 214 L HN 0.636 nan 8.230 nan 0.000 0.425 215 N N 5.232 123.934 118.700 0.003 0.000 2.531 215 N HA 0.394 5.135 4.740 0.002 0.000 0.268 215 N C -2.686 172.821 175.510 -0.004 0.000 1.023 215 N CA -1.740 51.322 53.050 0.019 0.000 0.896 215 N CB 1.865 40.325 38.487 -0.044 0.000 1.233 215 N HN 0.149 nan 8.380 nan 0.000 0.512 216 P HA -0.027 nan 4.420 nan 0.000 0.271 216 P C 0.110 177.412 177.300 0.003 0.000 1.218 216 P CA -0.274 62.821 63.100 -0.008 0.000 0.780 216 P CB 0.814 32.518 31.700 0.006 0.000 0.901 217 V N 4.694 124.604 119.914 -0.007 0.000 2.814 217 V HA -0.018 4.103 4.120 0.002 0.000 0.307 217 V C -1.932 174.195 176.094 0.054 0.000 1.089 217 V CA -0.924 61.384 62.300 0.014 0.000 1.212 217 V CB -0.565 31.262 31.823 0.008 0.000 0.912 217 V HN 0.550 nan 8.190 nan 0.000 0.497 218 P HA 0.054 nan 4.420 nan 0.000 0.264 218 P C 0.562 177.902 177.300 0.067 0.000 1.183 218 P CA 0.323 63.487 63.100 0.106 0.000 0.763 218 P CB 0.395 32.216 31.700 0.202 0.000 0.807 219 E N 1.703 121.909 120.200 0.010 0.000 2.118 219 E HA -0.276 4.076 4.350 0.002 0.000 0.195 219 E C 1.642 178.185 176.600 -0.094 0.000 0.992 219 E CA 1.246 57.631 56.400 -0.025 0.000 0.804 219 E CB -0.083 29.599 29.700 -0.029 0.000 0.741 219 E HN 0.621 nan 8.360 nan 0.000 0.458 220 E N -0.172 119.907 120.200 -0.202 0.000 2.160 220 E HA -0.211 4.140 4.350 0.002 0.000 0.195 220 E C 0.821 177.071 176.600 -0.583 0.000 0.991 220 E CA 1.182 57.308 56.400 -0.457 0.000 0.810 220 E CB 0.068 29.327 29.700 -0.736 0.000 0.742 220 E HN 0.358 nan 8.360 nan 0.000 0.466 221 Y N -0.028 120.265 120.300 -0.012 0.000 2.481 221 Y HA 0.183 4.734 4.550 0.002 0.000 0.247 221 Y C 0.030 175.922 175.900 -0.014 0.000 1.151 221 Y CA -0.189 57.899 58.100 -0.019 0.000 1.238 221 Y CB 0.177 38.624 38.460 -0.022 0.000 1.179 221 Y HN 0.050 nan 8.280 nan 0.000 0.524 222 E N 1.082 121.332 120.200 0.083 0.000 2.390 222 E HA 0.371 4.722 4.350 0.002 0.000 0.261 222 E C -0.860 175.775 176.600 0.057 0.000 1.076 222 E CA -0.104 56.345 56.400 0.081 0.000 0.905 222 E CB 0.821 30.555 29.700 0.056 0.000 0.984 222 E HN 0.246 nan 8.360 nan 0.000 0.427 223 I N 3.060 123.677 120.570 0.078 0.000 2.465 223 I HA 0.333 4.504 4.170 0.002 0.000 0.291 223 I C -2.291 173.880 176.117 0.090 0.000 1.014 223 I CA -2.899 58.430 61.300 0.049 0.000 1.093 223 I CB 2.222 40.218 38.000 -0.007 0.000 1.267 223 I HN 0.498 nan 8.210 nan 0.000 0.431 224 P HA 0.028 nan 4.420 nan 0.000 0.268 224 P C 0.206 177.581 177.300 0.124 0.000 1.204 224 P CA 0.057 63.209 63.100 0.086 0.000 0.768 224 P CB 0.502 32.230 31.700 0.047 0.000 0.842 225 H N 3.383 122.493 119.070 0.067 0.000 2.421 225 H HA -0.183 4.375 4.556 0.002 0.000 0.298 225 H C 1.505 176.872 175.328 0.064 0.000 1.087 225 H CA 2.242 58.340 56.048 0.084 0.000 1.330 225 H CB -0.182 29.628 29.762 0.079 0.000 1.388 225 H HN 0.443 nan 8.280 nan 0.000 0.526 226 D N 0.147 120.536 120.400 -0.019 0.000 2.149 226 D HA -0.238 4.404 4.640 0.002 0.000 0.198 226 D C 1.978 178.225 176.300 -0.088 0.000 0.990 226 D CA 1.603 55.562 54.000 -0.069 0.000 0.839 226 D CB -0.502 40.294 40.800 -0.007 0.000 0.948 226 D HN 0.733 nan 8.370 nan 0.000 0.460 227 E N 0.296 120.464 120.200 -0.053 0.000 2.046 227 E HA -0.140 4.211 4.350 0.002 0.000 0.190 227 E C 2.347 178.908 176.600 -0.066 0.000 0.982 227 E CA 0.520 56.891 56.400 -0.048 0.000 0.800 227 E CB 0.041 29.723 29.700 -0.029 0.000 0.756 227 E HN 0.114 nan 8.360 nan 0.000 0.449 228 I N 1.732 122.261 120.570 -0.068 0.000 2.208 228 I HA -0.251 3.920 4.170 0.002 0.000 0.245 228 I C 2.492 178.551 176.117 -0.098 0.000 1.097 228 I CA 1.574 62.847 61.300 -0.044 0.000 1.363 228 I CB -1.398 36.660 38.000 0.096 0.000 1.051 228 I HN 0.353 nan 8.210 nan 0.000 0.413 229 E N 1.019 121.069 120.200 -0.251 0.000 2.110 229 E HA -0.222 4.130 4.350 0.002 0.000 0.193 229 E C 2.385 178.936 176.600 -0.081 0.000 0.988 229 E CA 1.096 57.376 56.400 -0.201 0.000 0.804 229 E CB 0.075 29.600 29.700 -0.292 0.000 0.745 229 E HN 0.379 nan 8.360 nan 0.000 0.458 230 R N -0.090 120.368 120.500 -0.071 0.000 2.092 230 R HA -0.080 4.262 4.340 0.002 0.000 0.231 230 R C 2.522 178.809 176.300 -0.022 0.000 1.119 230 R CA 1.077 57.155 56.100 -0.036 0.000 0.970 230 R CB -0.163 30.117 30.300 -0.033 0.000 0.864 230 R HN 0.250 nan 8.270 nan 0.000 0.440 231 L N 0.393 121.600 121.223 -0.026 0.000 2.027 231 L HA -0.180 4.161 4.340 0.002 0.000 0.206 231 L C 2.295 179.169 176.870 0.006 0.000 1.074 231 L CA 1.199 56.030 54.840 -0.015 0.000 0.745 231 L CB -0.413 41.631 42.059 -0.026 0.000 0.898 231 L HN 0.199 nan 8.230 nan 0.000 0.433 232 L N -0.428 120.805 121.223 0.016 0.000 2.131 232 L HA -0.194 4.147 4.340 0.002 0.000 0.210 232 L C 2.392 179.289 176.870 0.045 0.000 1.092 232 L CA 1.105 55.973 54.840 0.047 0.000 0.759 232 L CB -0.444 41.654 42.059 0.065 0.000 0.903 232 L HN 0.304 nan 8.230 nan 0.000 0.435 233 E N 0.112 120.327 120.200 0.026 0.000 2.268 233 E HA -0.193 4.159 4.350 0.002 0.000 0.195 233 E C 1.670 178.287 176.600 0.028 0.000 0.995 233 E CA 0.781 57.197 56.400 0.026 0.000 0.836 233 E CB 0.105 29.813 29.700 0.013 0.000 0.763 233 E HN 0.452 nan 8.360 nan 0.000 0.491 234 K N 0.142 120.557 120.400 0.025 0.000 2.404 234 K HA 0.164 4.486 4.320 0.002 0.000 0.194 234 K C 0.246 176.870 176.600 0.039 0.000 1.023 234 K CA 0.136 56.438 56.287 0.025 0.000 1.094 234 K CB 0.611 33.118 32.500 0.012 0.000 0.841 234 K HN 0.057 nan 8.250 nan 0.000 0.523 235 I N 1.889 122.493 120.570 0.057 0.000 2.321 235 I HA 0.082 4.253 4.170 0.002 0.000 0.291 235 I C 0.150 176.342 176.117 0.125 0.000 0.998 235 I CA -0.628 60.724 61.300 0.087 0.000 1.227 235 I CB 1.297 39.352 38.000 0.092 0.000 1.368 235 I HN 0.068 nan 8.210 nan 0.000 0.466 236 E N 6.210 126.492 120.200 0.136 0.000 2.290 236 E HA 0.087 4.439 4.350 0.002 0.000 0.277 236 E C -0.943 175.767 176.600 0.184 0.000 1.035 236 E CA -0.806 55.668 56.400 0.124 0.000 0.873 236 E CB 1.158 30.913 29.700 0.091 0.000 1.029 236 E HN 0.355 nan 8.360 nan 0.000 0.419 237 L N 5.597 126.877 121.223 0.096 0.000 2.363 237 L HA 0.108 4.450 4.340 0.002 0.000 0.286 237 L C 0.360 177.117 176.870 -0.189 0.000 1.106 237 L CA 0.661 55.502 54.840 0.001 0.000 0.859 237 L CB 0.375 42.436 42.059 0.003 0.000 1.223 237 L HN 0.627 nan 8.230 nan 0.000 0.446 238 E N 3.282 123.205 120.200 -0.462 0.000 2.479 238 E HA 0.092 4.443 4.350 0.002 0.000 0.193 238 E C -0.001 176.337 176.600 -0.437 0.000 1.049 238 E CA 0.178 56.351 56.400 -0.379 0.000 0.870 238 E CB 0.433 29.972 29.700 -0.269 0.000 0.944 238 E HN 0.583 nan 8.360 nan 0.000 0.492 239 V N -1.724 117.857 119.914 -0.555 0.000 3.167 239 V HA 0.589 4.711 4.120 0.002 0.000 0.310 239 V C -0.934 175.005 176.094 -0.257 0.000 1.207 239 V CA -1.115 60.953 62.300 -0.387 0.000 1.059 239 V CB 2.154 33.710 31.823 -0.444 0.000 1.079 239 V HN 0.119 nan 8.190 nan 0.000 0.446 240 E N 0.223 120.313 120.200 -0.183 0.000 2.456 240 E HA 0.762 5.113 4.350 0.002 0.000 0.276 240 E C 0.310 176.831 176.600 -0.132 0.000 0.981 240 E CA -0.458 55.853 56.400 -0.149 0.000 0.814 240 E CB 1.610 31.238 29.700 -0.120 0.000 1.382 240 E HN 2.098 nan 8.360 nan 0.000 0.459 241 G N 1.532 110.249 108.800 -0.137 0.000 2.547 241 G HA2 -0.388 3.573 3.960 0.002 0.000 0.271 241 G HA3 -0.388 3.573 3.960 0.002 0.000 0.271 241 G C 0.552 175.381 174.900 -0.119 0.000 1.209 241 G CA 0.456 45.483 45.100 -0.121 0.000 0.959 241 G HN 0.582 nan 8.290 nan 0.000 0.563 242 K N 0.954 121.298 120.400 -0.092 0.000 2.280 242 K HA -0.047 4.274 4.320 0.002 0.000 0.202 242 K C 2.324 178.883 176.600 -0.069 0.000 1.047 242 K CA 1.573 57.811 56.287 -0.081 0.000 0.942 242 K CB -0.128 32.316 32.500 -0.094 0.000 0.739 242 K HN 0.641 nan 8.250 nan 0.000 0.457 243 E N 0.575 120.735 120.200 -0.067 0.000 2.268 243 E HA -0.121 4.230 4.350 0.002 0.000 0.195 243 E C 1.905 178.523 176.600 0.030 0.000 0.995 243 E CA 0.548 56.933 56.400 -0.025 0.000 0.836 243 E CB 0.029 29.699 29.700 -0.049 0.000 0.763 243 E HN 0.038 nan 8.360 nan 0.000 0.491 244 V N 1.101 121.006 119.914 -0.016 0.000 2.252 244 V HA -0.316 3.805 4.120 0.002 0.000 0.249 244 V C 2.309 178.502 176.094 0.165 0.000 1.056 244 V CA 2.304 64.624 62.300 0.035 0.000 1.022 244 V CB -0.779 30.992 31.823 -0.086 0.000 0.641 244 V HN 0.340 nan 8.190 nan 0.000 0.445 245 T N 0.613 115.251 114.554 0.139 0.000 2.643 245 T HA -0.093 4.258 4.350 0.002 0.000 0.264 245 T C -0.017 174.774 174.700 0.153 0.000 1.045 245 T CA 2.105 64.298 62.100 0.154 0.000 1.155 245 T CB -1.331 67.603 68.868 0.110 0.000 0.863 245 T HN 0.475 nan 8.240 nan 0.000 0.420 246 P HA -0.066 nan 4.420 nan 0.000 0.216 246 P C 1.366 178.773 177.300 0.177 0.000 1.150 246 P CA 0.918 64.108 63.100 0.149 0.000 0.837 246 P CB -0.245 31.540 31.700 0.142 0.000 0.786 247 F N 0.743 120.725 119.950 0.054 0.000 2.069 247 F HA -0.174 4.354 4.527 0.002 0.000 0.298 247 F C 2.143 177.982 175.800 0.065 0.000 1.113 247 F CA 1.599 59.629 58.000 0.050 0.000 1.214 247 F CB -0.911 38.108 39.000 0.033 0.000 0.978 247 F HN -0.282 nan 8.300 nan 0.000 0.474 248 L N -0.349 120.989 121.223 0.192 0.000 2.109 248 L HA -0.184 4.157 4.340 0.002 0.000 0.207 248 L C 2.453 179.361 176.870 0.063 0.000 1.086 248 L CA 0.828 55.727 54.840 0.097 0.000 0.760 248 L CB -0.705 41.488 42.059 0.223 0.000 0.910 248 L HN 0.228 nan 8.230 nan 0.000 0.437 249 L N -0.030 121.268 121.223 0.124 0.000 2.042 249 L HA -0.258 4.083 4.340 0.002 0.000 0.210 249 L C 2.695 179.610 176.870 0.074 0.000 1.076 249 L CA 1.433 56.376 54.840 0.171 0.000 0.749 249 L CB -0.516 41.673 42.059 0.218 0.000 0.893 249 L HN 0.261 nan 8.230 nan 0.000 0.432 250 K N 0.128 120.528 120.400 0.000 0.000 2.026 250 K HA -0.177 4.144 4.320 0.002 0.000 0.208 250 K C 2.237 178.766 176.600 -0.118 0.000 1.048 250 K CA 1.110 57.365 56.287 -0.054 0.000 0.929 250 K CB 0.153 32.611 32.500 -0.070 0.000 0.713 250 K HN 0.064 nan 8.250 nan 0.000 0.439 251 K N 0.827 121.096 120.400 -0.218 0.000 2.063 251 K HA -0.138 4.183 4.320 0.002 0.000 0.208 251 K C 2.143 178.678 176.600 -0.109 0.000 1.048 251 K CA 1.177 57.337 56.287 -0.212 0.000 0.928 251 K CB -0.342 31.979 32.500 -0.298 0.000 0.713 251 K HN 0.265 nan 8.250 nan 0.000 0.442 252 L N 0.603 121.787 121.223 -0.064 0.000 2.093 252 L HA -0.138 4.203 4.340 0.002 0.000 0.208 252 L C 2.408 179.220 176.870 -0.097 0.000 1.085 252 L CA 0.531 55.334 54.840 -0.062 0.000 0.755 252 L CB -0.462 41.585 42.059 -0.020 0.000 0.904 252 L HN -0.123 nan 8.230 nan 0.000 0.435 253 V N -0.324 119.548 119.914 -0.070 0.000 2.287 253 V HA -0.234 3.888 4.120 0.002 0.000 0.248 253 V C 1.396 177.449 176.094 -0.069 0.000 1.053 253 V CA 1.304 63.561 62.300 -0.072 0.000 1.027 253 V CB -0.495 31.307 31.823 -0.036 0.000 0.646 253 V HN 0.443 nan 8.190 nan 0.000 0.447 257 N N 1.415 120.079 118.700 -0.059 0.000 2.716 257 N HA -0.127 4.614 4.740 0.002 0.000 0.250 257 N C 1.184 176.667 175.510 -0.045 0.000 1.033 257 N CA 1.732 54.755 53.050 -0.045 0.000 0.727 257 N CB -1.314 37.152 38.487 -0.034 0.000 0.950 257 N HN 1.459 nan 8.380 nan 0.000 0.541 258 G N -1.524 107.241 108.800 -0.058 0.000 2.176 258 G HA2 -0.381 3.580 3.960 0.002 0.000 0.253 258 G HA3 -0.381 3.580 3.960 0.002 0.000 0.253 258 G C 0.977 175.834 174.900 -0.071 0.000 0.979 258 G CA 0.553 45.620 45.100 -0.055 0.000 0.641 258 G HN 0.518 nan 8.290 nan 0.000 0.530 259 R N 0.198 120.645 120.500 -0.088 0.000 2.090 259 R HA 0.014 4.355 4.340 0.002 0.000 0.228 259 R C 2.989 179.191 176.300 -0.163 0.000 1.110 259 R CA 2.036 58.082 56.100 -0.089 0.000 0.973 259 R CB -0.493 29.759 30.300 -0.081 0.000 0.869 259 R HN 0.609 nan 8.270 nan 0.000 0.440 260 T N -0.112 114.271 114.554 -0.285 0.000 2.821 260 T HA -0.107 4.244 4.350 0.002 0.000 0.267 260 T C 1.825 176.405 174.700 -0.200 0.000 1.046 260 T CA 0.805 62.586 62.100 -0.533 0.000 1.139 260 T CB -0.211 68.123 68.868 -0.890 0.000 0.871 260 T HN 0.087 nan 8.240 nan 0.000 0.454 261 L N 1.224 122.383 121.223 -0.105 0.000 2.046 261 L HA 0.130 4.471 4.340 0.002 0.000 0.208 261 L C 2.462 179.291 176.870 -0.069 0.000 1.077 261 L CA 1.888 56.705 54.840 -0.038 0.000 0.747 261 L CB -0.871 41.170 42.059 -0.030 0.000 0.896 261 L HN 0.123 nan 8.230 nan 0.000 0.432 262 K N 0.101 120.444 120.400 -0.094 0.000 2.057 262 K HA -0.064 4.257 4.320 0.002 0.000 0.207 262 K C 2.024 178.482 176.600 -0.236 0.000 1.049 262 K CA 1.674 57.864 56.287 -0.161 0.000 0.931 262 K CB -0.721 31.714 32.500 -0.108 0.000 0.714 262 K HN 0.437 nan 8.250 nan 0.000 0.440 263 A N 1.077 123.831 122.820 -0.110 0.000 1.883 263 A HA -0.230 4.092 4.320 0.002 0.000 0.217 263 A C 2.160 179.677 177.584 -0.111 0.000 1.186 263 A CA 2.017 54.027 52.037 -0.045 0.000 0.624 263 A CB -1.000 18.047 19.000 0.079 0.000 0.822 263 A HN 0.493 nan 8.150 nan 0.000 0.444 264 N N 0.266 118.916 118.700 -0.084 0.000 2.061 264 N HA -0.135 4.606 4.740 0.002 0.000 0.193 264 N C 1.631 177.052 175.510 -0.148 0.000 1.030 264 N CA 1.856 54.798 53.050 -0.179 0.000 0.856 264 N CB -0.477 37.995 38.487 -0.025 0.000 1.023 264 N HN 0.507 nan 8.380 nan 0.000 0.424 265 L N 0.110 121.253 121.223 -0.132 0.000 2.056 265 L HA -0.077 4.264 4.340 0.002 0.000 0.207 265 L C 2.482 179.256 176.870 -0.160 0.000 1.078 265 L CA 1.176 55.939 54.840 -0.128 0.000 0.749 265 L CB -0.499 41.486 42.059 -0.124 0.000 0.901 265 L HN 0.143 nan 8.230 nan 0.000 0.433 266 A N 0.833 123.503 122.820 -0.250 0.000 1.902 266 A HA -0.191 4.130 4.320 0.002 0.000 0.217 266 A C 2.187 179.707 177.584 -0.107 0.000 1.181 266 A CA 1.927 53.821 52.037 -0.239 0.000 0.623 266 A CB -0.679 18.065 19.000 -0.427 0.000 0.818 266 A HN 0.444 nan 8.150 nan 0.000 0.443 267 L N -1.834 119.324 121.223 -0.108 0.000 2.109 267 L HA 0.039 4.381 4.340 0.002 0.000 0.207 267 L C 2.147 178.978 176.870 -0.065 0.000 1.086 267 L CA 1.438 56.231 54.840 -0.079 0.000 0.760 267 L CB -0.957 41.031 42.059 -0.118 0.000 0.910 267 L HN 0.226 nan 8.230 nan 0.000 0.437 268 L N -0.047 121.131 121.223 -0.074 0.000 2.046 268 L HA -0.183 4.158 4.340 0.002 0.000 0.208 268 L C 2.919 179.769 176.870 -0.034 0.000 1.077 268 L CA 1.915 56.724 54.840 -0.052 0.000 0.747 268 L CB -0.558 41.460 42.059 -0.068 0.000 0.896 268 L HN 0.520 nan 8.230 nan 0.000 0.432 269 E N -0.167 120.011 120.200 -0.035 0.000 2.072 269 E HA -0.219 4.132 4.350 0.002 0.000 0.191 269 E C 2.008 178.603 176.600 -0.009 0.000 0.985 269 E CA 0.976 57.368 56.400 -0.013 0.000 0.801 269 E CB 0.176 29.864 29.700 -0.020 0.000 0.750 269 E HN 0.366 nan 8.360 nan 0.000 0.452 270 E N 0.693 120.882 120.200 -0.019 0.000 2.106 270 E HA -0.144 4.208 4.350 0.002 0.000 0.192 270 E C 1.824 178.394 176.600 -0.049 0.000 0.984 270 E CA 0.696 57.084 56.400 -0.020 0.000 0.806 270 E CB -0.291 29.405 29.700 -0.006 0.000 0.750 270 E HN 0.297 nan 8.360 nan 0.000 0.458 271 N N 0.545 119.214 118.700 -0.053 0.000 2.188 271 N HA -0.105 4.637 4.740 0.002 0.000 0.184 271 N C 1.997 177.456 175.510 -0.084 0.000 1.018 271 N CA 0.627 53.631 53.050 -0.078 0.000 0.858 271 N CB -0.408 38.044 38.487 -0.059 0.000 0.989 271 N HN -0.010 nan 8.380 nan 0.000 0.426 272 V N 1.568 121.461 119.914 -0.036 0.000 2.343 272 V HA -0.227 3.894 4.120 0.002 0.000 0.247 272 V C 2.147 178.227 176.094 -0.023 0.000 1.051 272 V CA 1.504 63.806 62.300 0.003 0.000 1.036 272 V CB -0.365 31.506 31.823 0.080 0.000 0.654 272 V HN 0.321 nan 8.190 nan 0.000 0.451 273 K N -0.442 119.949 120.400 -0.015 0.000 2.009 273 K HA -0.223 4.099 4.320 0.002 0.000 0.210 273 K C 2.123 178.636 176.600 -0.144 0.000 1.049 273 K CA 1.726 57.998 56.287 -0.026 0.000 0.929 273 K CB -0.455 32.038 32.500 -0.011 0.000 0.714 273 K HN 0.277 nan 8.250 nan 0.000 0.440 274 L N 1.020 122.123 121.223 -0.200 0.000 2.056 274 L HA -0.089 4.252 4.340 0.002 0.000 0.207 274 L C 2.193 178.860 176.870 -0.337 0.000 1.078 274 L CA 1.759 56.406 54.840 -0.322 0.000 0.749 274 L CB -0.693 41.110 42.059 -0.425 0.000 0.901 274 L HN 0.139 nan 8.230 nan 0.000 0.433 275 A N -0.497 122.138 122.820 -0.310 0.000 1.902 275 A HA -0.079 4.242 4.320 0.002 0.000 0.217 275 A C 2.356 179.631 177.584 -0.516 0.000 1.181 275 A CA 1.556 53.390 52.037 -0.338 0.000 0.623 275 A CB -1.606 17.235 19.000 -0.264 0.000 0.818 275 A HN 0.524 nan 8.150 nan 0.000 0.443 276 G N -0.525 107.812 108.800 -0.772 0.000 2.446 276 G HA2 -0.302 3.659 3.960 0.002 0.000 0.217 276 G HA3 -0.302 3.659 3.960 0.002 0.000 0.217 276 G C 1.491 176.030 174.900 -0.601 0.000 1.168 276 G CA 1.171 45.439 45.100 -1.387 0.000 0.771 276 G HN 0.678 nan 8.290 nan 0.000 0.551 277 E N -0.006 119.993 120.200 -0.335 0.000 2.110 277 E HA -0.093 4.258 4.350 0.002 0.000 0.193 277 E C 2.503 179.003 176.600 -0.167 0.000 0.988 277 E CA 0.673 56.967 56.400 -0.176 0.000 0.804 277 E CB -0.171 29.448 29.700 -0.134 0.000 0.745 277 E HN 0.553 nan 8.360 nan 0.000 0.458 278 I N 0.897 121.335 120.570 -0.221 0.000 2.179 278 I HA -0.247 3.924 4.170 0.002 0.000 0.242 278 I C 2.600 178.617 176.117 -0.167 0.000 1.088 278 I CA 1.089 62.283 61.300 -0.177 0.000 1.357 278 I CB -0.336 37.538 38.000 -0.209 0.000 1.051 278 I HN 0.160 nan 8.210 nan 0.000 0.409 279 A N 0.382 123.064 122.820 -0.230 0.000 1.902 279 A HA -0.134 4.187 4.320 0.002 0.000 0.217 279 A C 2.434 179.963 177.584 -0.093 0.000 1.181 279 A CA 1.656 53.588 52.037 -0.176 0.000 0.623 279 A CB -0.923 17.934 19.000 -0.238 0.000 0.818 279 A HN 0.240 nan 8.150 nan 0.000 0.443 280 V N -0.076 119.783 119.914 -0.092 0.000 2.295 280 V HA -0.273 3.848 4.120 0.002 0.000 0.246 280 V C 2.467 178.555 176.094 -0.011 0.000 1.049 280 V CA 2.463 64.753 62.300 -0.016 0.000 1.024 280 V CB -0.659 31.170 31.823 0.010 0.000 0.648 280 V HN 0.540 nan 8.190 nan 0.000 0.447 281 K N -0.462 119.924 120.400 -0.024 0.000 2.097 281 K HA -0.119 4.203 4.320 0.002 0.000 0.205 281 K C 2.027 178.628 176.600 0.002 0.000 1.050 281 K CA 1.075 57.359 56.287 -0.005 0.000 0.938 281 K CB -0.357 32.142 32.500 -0.002 0.000 0.718 281 K HN 0.270 nan 8.250 nan 0.000 0.442 282 L N 1.707 122.923 121.223 -0.012 0.000 2.012 282 L HA -0.223 4.119 4.340 0.002 0.000 0.210 282 L C 2.055 178.938 176.870 0.022 0.000 1.073 282 L CA 1.888 56.734 54.840 0.010 0.000 0.748 282 L CB -0.359 41.689 42.059 -0.020 0.000 0.891 282 L HN -0.063 nan 8.230 nan 0.000 0.431 283 K N -0.535 119.872 120.400 0.011 0.000 2.209 283 K HA -0.062 4.259 4.320 0.002 0.000 0.204 283 K C 0.962 177.575 176.600 0.021 0.000 1.048 283 K CA 0.573 56.872 56.287 0.019 0.000 0.940 283 K CB -0.011 32.500 32.500 0.019 0.000 0.729 283 K HN 0.165 nan 8.250 nan 0.000 0.451 284 R N 0.000 120.512 120.500 0.019 0.000 2.786 284 R HA 0.000 4.341 4.340 0.002 0.000 0.208 284 R CA 0.000 56.112 56.100 0.020 0.000 0.921 284 R CB 0.000 30.311 30.300 0.018 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535