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_E 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 0.000 176.608 176.600 0.013 0.000 0.988 -7 K CA 0.000 56.294 56.287 0.012 0.000 0.838 -7 K CB 0.000 32.500 32.500 0.000 0.000 1.064 -6 I N 3.130 123.679 120.570 -0.035 0.000 2.322 -6 I HA 0.179 4.348 4.170 -0.002 0.000 0.292 -6 I C 0.097 176.139 176.117 -0.125 0.000 1.060 -6 I CA -0.465 60.762 61.300 -0.122 0.000 1.309 -6 I CB -0.045 37.891 38.000 -0.107 0.000 1.415 -6 I HN 0.553 nan 8.210 nan 0.000 0.492 -5 H N 4.354 123.414 119.070 -0.017 0.000 2.523 -5 H HA 0.432 4.986 4.556 -0.003 0.000 0.345 -5 H C -0.007 175.345 175.328 0.040 0.000 1.261 -5 H CA -0.956 55.056 56.048 -0.060 0.000 1.343 -5 H CB 0.340 30.047 29.762 -0.092 0.000 1.650 -5 H HN 0.586 nan 8.280 nan 0.000 0.591 -4 H N -1.511 117.687 119.070 0.214 0.000 2.679 -4 H HA 0.143 4.698 4.556 -0.001 0.000 0.369 -4 H C -0.762 174.732 175.328 0.277 0.000 1.178 -4 H CA -0.728 55.428 56.048 0.181 0.000 1.419 -4 H CB 0.601 30.456 29.762 0.156 0.000 1.458 -4 H HN 0.734 nan 8.280 nan 0.000 0.605 -3 H N 0.686 119.890 119.070 0.224 0.000 2.488 -3 H HA 0.202 4.757 4.556 -0.003 0.000 0.322 -3 H C -0.614 174.649 175.328 -0.110 0.000 1.078 -3 H CA -0.464 55.644 56.048 0.099 0.000 1.260 -3 H CB 0.198 30.018 29.762 0.096 0.000 1.425 -3 H HN 0.604 nan 8.280 nan 0.000 0.471 -2 H N 3.827 122.566 119.070 -0.552 0.000 2.732 -2 H HA 0.088 4.643 4.556 -0.002 0.000 0.351 -2 H C 0.230 175.197 175.328 -0.602 0.000 1.090 -2 H CA 0.245 55.934 56.048 -0.600 0.000 1.431 -2 H CB 1.199 30.758 29.762 -0.338 0.000 1.447 -2 H HN 0.889 nan 8.280 nan 0.000 0.582 -1 H N 0.383 119.363 119.070 -0.150 0.000 2.258 -1 H HA 0.050 4.605 4.556 -0.002 0.000 0.250 -1 H C 1.391 176.552 175.328 -0.278 0.000 0.908 -1 H CA -0.248 55.649 56.048 -0.252 0.000 1.096 -1 H CB 0.647 30.182 29.762 -0.379 0.000 1.422 -1 H HN 0.634 nan 8.280 nan 0.000 0.469 0 H N 0.656 119.727 119.070 0.001 0.000 2.448 0 H HA 0.149 4.704 4.556 -0.003 0.000 0.292 0 H C 0.239 175.534 175.328 -0.056 0.000 1.035 0 H CA 0.746 56.782 56.048 -0.020 0.000 1.349 0 H CB 0.734 30.477 29.762 -0.031 0.000 1.425 0 H HN 0.074 nan 8.280 nan 0.000 0.539 1 V N 4.166 124.066 119.914 -0.023 0.000 2.247 1 V HA 0.092 4.211 4.120 -0.002 0.000 0.262 1 V C 0.085 176.180 176.094 0.001 0.000 1.096 1 V CA -0.324 61.944 62.300 -0.053 0.000 0.895 1 V CB 0.617 32.335 31.823 -0.176 0.000 1.141 1 V HN 0.127 nan 8.190 nan 0.000 0.478 2 I N 5.354 125.943 120.570 0.032 0.000 2.352 2 I HA 0.362 4.530 4.170 -0.002 0.000 0.290 2 I C 0.041 176.191 176.117 0.055 0.000 1.036 2 I CA -0.190 61.139 61.300 0.048 0.000 1.336 2 I CB 1.229 39.248 38.000 0.032 0.000 1.407 2 I HN 0.387 nan 8.210 nan 0.000 0.497 3 I N 6.001 126.613 120.570 0.069 0.000 2.355 3 I HA 0.216 4.385 4.170 -0.002 0.000 0.288 3 I C 0.369 176.510 176.117 0.040 0.000 0.999 3 I CA -0.355 60.980 61.300 0.060 0.000 1.163 3 I CB 1.414 39.461 38.000 0.077 0.000 1.316 3 I HN 0.533 nan 8.210 nan 0.000 0.454 4 E N 5.523 125.743 120.200 0.034 0.000 2.055 4 E HA 0.342 4.691 4.350 -0.002 0.000 0.274 4 E C -0.908 175.708 176.600 0.026 0.000 0.949 4 E CA -0.326 56.090 56.400 0.026 0.000 0.775 4 E CB 1.075 30.789 29.700 0.023 0.000 1.097 4 E HN 0.501 nan 8.360 nan 0.000 0.404 5 S N 3.793 119.506 115.700 0.022 0.000 2.462 5 S HA 0.370 4.839 4.470 -0.002 0.000 0.294 5 S C 0.236 174.847 174.600 0.020 0.000 1.144 5 S CA -0.658 57.555 58.200 0.022 0.000 1.088 5 S CB 0.732 63.943 63.200 0.017 0.000 1.009 5 S HN 0.644 nan 8.310 nan 0.000 0.484 6 R N 3.504 124.018 120.500 0.022 0.000 2.552 6 R HA 0.404 4.742 4.340 -0.002 0.000 0.314 6 R C -0.684 175.626 176.300 0.018 0.000 1.041 6 R CA 0.049 56.161 56.100 0.019 0.000 1.076 6 R CB 0.048 30.360 30.300 0.020 0.000 1.290 6 R HN 0.532 nan 8.270 nan 0.000 0.563 7 I N 1.015 121.596 120.570 0.020 0.000 2.354 7 I HA 0.134 4.302 4.170 -0.002 0.000 0.292 7 I C 0.138 176.264 176.117 0.017 0.000 0.989 7 I CA -0.590 60.723 61.300 0.021 0.000 1.188 7 I CB 1.684 39.701 38.000 0.027 0.000 1.342 7 I HN 0.003 nan 8.210 nan 0.000 0.457 8 E N 5.764 125.973 120.200 0.016 0.000 2.324 8 E HA 0.009 4.357 4.350 -0.002 0.000 0.271 8 E C 0.755 177.364 176.600 0.016 0.000 1.028 8 E CA -0.150 56.258 56.400 0.014 0.000 0.890 8 E CB 1.193 30.900 29.700 0.012 0.000 1.004 8 E HN 0.444 nan 8.360 nan 0.000 0.431 9 K N 2.841 123.249 120.400 0.012 0.000 2.160 9 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 9 K C 1.593 178.202 176.600 0.015 0.000 1.047 9 K CA 1.549 57.843 56.287 0.012 0.000 0.930 9 K CB -0.111 32.394 32.500 0.008 0.000 0.720 9 K HN 0.617 nan 8.250 nan 0.000 0.450 10 G N 0.474 109.283 108.800 0.015 0.000 2.920 10 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.208 10 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.208 10 G C -0.227 174.685 174.900 0.020 0.000 1.159 10 G CA 0.029 45.139 45.100 0.016 0.000 0.784 10 G HN 0.180 nan 8.290 nan 0.000 0.535 11 K N -0.011 120.404 120.400 0.025 0.000 2.443 11 K HA 0.404 4.723 4.320 -0.002 0.000 0.251 11 K C -2.943 173.685 176.600 0.045 0.000 0.972 11 K CA -2.098 54.209 56.287 0.033 0.000 0.833 11 K CB 2.503 35.020 32.500 0.029 0.000 1.317 11 K HN -0.223 nan 8.250 nan 0.000 0.441 12 P HA 0.074 nan 4.420 nan 0.000 0.269 12 P C -1.192 176.178 177.300 0.116 0.000 1.209 12 P CA -0.393 62.753 63.100 0.077 0.000 0.776 12 P CB 0.716 32.476 31.700 0.101 0.000 0.876 13 V N 3.481 123.445 119.914 0.083 0.000 2.932 13 V HA 0.452 4.571 4.120 -0.002 0.000 0.307 13 V C -1.403 174.714 176.094 0.039 0.000 1.147 13 V CA -0.743 61.620 62.300 0.105 0.000 0.951 13 V CB 2.588 34.452 31.823 0.068 0.000 1.031 13 V HN 0.163 nan 8.190 nan 0.000 0.426 14 V N 5.935 125.903 119.914 0.090 0.000 2.487 14 V HA 0.795 4.913 4.120 -0.002 0.000 0.298 14 V C 0.786 176.918 176.094 0.064 0.000 1.028 14 V CA 0.249 62.551 62.300 0.003 0.000 0.860 14 V CB 1.466 33.234 31.823 -0.091 0.000 0.991 14 V HN 1.088 nan 8.190 nan 0.000 0.427 18 T N -1.739 112.961 114.554 0.243 0.000 3.037 18 T HA -0.004 4.344 4.350 -0.002 0.000 0.252 18 T C 1.619 176.473 174.700 0.257 0.000 1.073 18 T CA 1.106 63.393 62.100 0.310 0.000 1.091 18 T CB -0.045 68.928 68.868 0.174 0.000 0.935 18 T HN 0.484 nan 8.240 nan 0.000 0.488 19 T N 1.653 116.322 114.554 0.191 0.000 2.867 19 T HA -0.054 4.295 4.350 -0.002 0.000 0.268 19 T C 1.975 176.755 174.700 0.134 0.000 1.057 19 T CA 1.097 63.327 62.100 0.217 0.000 1.136 19 T CB -0.669 68.357 68.868 0.264 0.000 0.874 19 T HN 0.204 nan 8.240 nan 0.000 0.466 20 V N 0.414 120.348 119.914 0.033 0.000 2.324 20 V HA -0.144 3.974 4.120 -0.002 0.000 0.250 20 V C 2.016 178.034 176.094 -0.126 0.000 1.060 20 V CA 2.085 64.325 62.300 -0.100 0.000 1.042 20 V CB -0.655 31.009 31.823 -0.265 0.000 0.650 20 V HN 0.609 nan 8.190 nan 0.000 0.450 21 F N -0.520 119.456 119.950 0.043 0.000 2.128 21 F HA -0.038 4.487 4.527 -0.003 0.000 0.295 21 F C 2.297 178.068 175.800 -0.048 0.000 1.100 21 F CA 1.974 59.983 58.000 0.013 0.000 1.260 21 F CB -0.883 38.126 39.000 0.013 0.000 1.009 21 F HN 0.014 nan 8.300 nan 0.000 0.476 22 V N -0.816 119.142 119.914 0.074 0.000 2.302 22 V HA -0.236 3.883 4.120 -0.002 0.000 0.243 22 V C 1.680 177.612 176.094 -0.271 0.000 1.036 22 V CA 2.085 64.272 62.300 -0.190 0.000 1.020 22 V CB -0.710 30.860 31.823 -0.422 0.000 0.657 22 V HN 0.380 nan 8.190 nan 0.000 0.453 23 H N -0.829 118.286 119.070 0.076 0.000 2.654 23 H HA 0.294 4.848 4.556 -0.002 0.000 0.264 23 H C 2.069 177.430 175.328 0.055 0.000 0.954 23 H CA 0.681 56.764 56.048 0.060 0.000 1.199 23 H CB 0.290 30.084 29.762 0.055 0.000 1.446 23 H HN 0.436 nan 8.280 nan 0.000 0.516 24 G N -0.125 108.752 108.800 0.128 0.000 2.833 24 G HA2 0.261 4.219 3.960 -0.002 0.000 0.210 24 G HA3 0.261 4.219 3.960 -0.002 0.000 0.210 24 G C 0.112 175.055 174.900 0.071 0.000 1.139 24 G CA 0.016 45.175 45.100 0.098 0.000 0.771 24 G HN 0.072 nan 8.290 nan 0.000 0.535 25 L N 0.058 121.312 121.223 0.052 0.000 2.393 25 L HA 0.432 4.771 4.340 -0.002 0.000 0.260 25 L C -2.573 174.326 176.870 0.049 0.000 1.002 25 L CA -2.255 52.611 54.840 0.044 0.000 0.818 25 L CB 2.544 44.618 42.059 0.025 0.000 1.369 25 L HN -0.222 nan 8.230 nan 0.000 0.412 26 P HA 0.110 nan 4.420 nan 0.000 0.269 26 P C 0.208 177.534 177.300 0.043 0.000 1.215 26 P CA -0.471 62.650 63.100 0.036 0.000 0.780 26 P CB 0.662 32.378 31.700 0.027 0.000 0.898 27 R N 2.771 123.291 120.500 0.034 0.000 2.117 27 R HA -0.198 4.141 4.340 -0.002 0.000 0.243 27 R C 1.833 178.157 176.300 0.041 0.000 1.143 27 R CA 1.905 58.025 56.100 0.033 0.000 0.968 27 R CB -0.404 29.904 30.300 0.014 0.000 0.863 27 R HN 0.500 nan 8.270 nan 0.000 0.444 28 K N 0.503 120.924 120.400 0.034 0.000 1.985 28 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 28 K C 1.786 178.417 176.600 0.052 0.000 1.047 28 K CA 1.884 58.192 56.287 0.035 0.000 0.932 28 K CB -0.036 32.480 32.500 0.025 0.000 0.716 28 K HN -0.007 nan 8.250 nan 0.000 0.439 29 E N 0.558 120.789 120.200 0.051 0.000 2.085 29 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 29 E C 1.807 178.469 176.600 0.103 0.000 0.994 29 E CA 1.477 57.912 56.400 0.058 0.000 0.801 29 E CB -0.323 29.398 29.700 0.036 0.000 0.743 29 E HN 0.470 nan 8.360 nan 0.000 0.453 30 A N 0.843 123.741 122.820 0.130 0.000 1.877 30 A HA -0.174 4.144 4.320 -0.002 0.000 0.216 30 A C 2.056 179.827 177.584 0.311 0.000 1.186 30 A CA 1.319 53.512 52.037 0.261 0.000 0.620 30 A CB -0.485 18.669 19.000 0.257 0.000 0.822 30 A HN 0.163 nan 8.150 nan 0.000 0.443 31 I N 0.165 120.834 120.570 0.166 0.000 2.493 31 I HA -0.164 4.004 4.170 -0.002 0.000 0.254 31 I C 2.190 178.412 176.117 0.176 0.000 1.160 31 I CA 1.234 62.612 61.300 0.130 0.000 1.445 31 I CB -1.575 36.449 38.000 0.040 0.000 1.086 31 I HN 0.477 nan 8.210 nan 0.000 0.433 32 E N 0.479 120.762 120.200 0.138 0.000 2.106 32 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 32 E C 2.169 178.854 176.600 0.140 0.000 0.984 32 E CA 0.769 57.237 56.400 0.113 0.000 0.806 32 E CB -0.104 29.640 29.700 0.072 0.000 0.750 32 E HN 0.226 nan 8.360 nan 0.000 0.458 33 L N 0.493 121.831 121.223 0.191 0.000 2.027 33 L HA -0.138 4.201 4.340 -0.002 0.000 0.206 33 L C 2.106 179.154 176.870 0.297 0.000 1.074 33 L CA 1.495 56.463 54.840 0.214 0.000 0.745 33 L CB -0.528 41.665 42.059 0.223 0.000 0.898 33 L HN 0.068 nan 8.230 nan 0.000 0.433 34 F N 0.415 120.528 119.950 0.272 0.000 2.095 34 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 34 F C 2.533 178.350 175.800 0.030 0.000 1.104 34 F CA 1.878 59.939 58.000 0.102 0.000 1.232 34 F CB -0.211 38.690 39.000 -0.165 0.000 0.987 34 F HN 0.018 nan 8.300 nan 0.000 0.475 35 R N -0.451 120.142 120.500 0.155 0.000 2.066 35 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 35 R C 2.319 178.591 176.300 -0.046 0.000 1.131 35 R CA 1.483 57.604 56.100 0.035 0.000 0.955 35 R CB -0.450 29.909 30.300 0.099 0.000 0.851 35 R HN 0.112 nan 8.270 nan 0.000 0.432 36 R N 1.093 121.596 120.500 0.005 0.000 2.081 36 R HA -0.040 4.299 4.340 -0.002 0.000 0.235 36 R C 1.970 178.245 176.300 -0.042 0.000 1.131 36 R CA 1.821 57.916 56.100 -0.009 0.000 0.960 36 R CB -0.638 29.674 30.300 0.020 0.000 0.856 36 R HN 0.248 nan 8.270 nan 0.000 0.436 37 A N 0.761 123.552 122.820 -0.048 0.000 1.933 37 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 37 A C 1.871 179.341 177.584 -0.190 0.000 1.175 37 A CA 1.398 53.397 52.037 -0.063 0.000 0.628 37 A CB -0.384 18.614 19.000 -0.003 0.000 0.814 37 A HN 0.173 nan 8.150 nan 0.000 0.444 38 K N 0.018 120.221 120.400 -0.329 0.000 2.057 38 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 38 K C 1.827 178.274 176.600 -0.255 0.000 1.050 38 K CA 1.496 57.565 56.287 -0.363 0.000 0.935 38 K CB -0.425 31.824 32.500 -0.419 0.000 0.715 38 K HN 0.690 nan 8.250 nan 0.000 0.439 39 E N 0.579 120.677 120.200 -0.171 0.000 2.070 39 E HA -0.169 4.179 4.350 -0.002 0.000 0.197 39 E C 2.131 178.650 176.600 -0.135 0.000 1.004 39 E CA 1.175 57.502 56.400 -0.123 0.000 0.805 39 E CB -0.182 29.476 29.700 -0.069 0.000 0.744 39 E HN 0.227 nan 8.360 nan 0.000 0.451 40 I N 1.047 121.549 120.570 -0.113 0.000 2.208 40 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 40 I C 2.724 178.700 176.117 -0.234 0.000 1.097 40 I CA 1.356 62.615 61.300 -0.068 0.000 1.363 40 I CB -0.424 37.603 38.000 0.045 0.000 1.051 40 I HN 0.154 nan 8.210 nan 0.000 0.413 41 S N 1.087 116.442 115.700 -0.575 0.000 2.382 41 S HA -0.198 4.271 4.470 -0.002 0.000 0.228 41 S C 2.131 176.327 174.600 -0.673 0.000 1.027 41 S CA 0.947 58.338 58.200 -1.348 0.000 0.991 41 S CB -0.432 62.024 63.200 -1.240 0.000 0.823 41 S HN 0.396 nan 8.310 nan 0.000 0.469 42 R N 1.041 121.319 120.500 -0.370 0.000 2.090 42 R HA 0.044 4.383 4.340 -0.002 0.000 0.228 42 R C 2.572 178.789 176.300 -0.138 0.000 1.110 42 R CA 1.578 57.551 56.100 -0.213 0.000 0.973 42 R CB -0.303 29.907 30.300 -0.151 0.000 0.869 42 R HN 0.625 nan 8.270 nan 0.000 0.440 43 E N 0.591 120.723 120.200 -0.113 0.000 2.077 43 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 43 E C 1.707 178.300 176.600 -0.011 0.000 0.989 43 E CA 1.155 57.528 56.400 -0.046 0.000 0.800 43 E CB 0.113 29.800 29.700 -0.022 0.000 0.746 43 E HN 0.226 nan 8.360 nan 0.000 0.452 44 K N -0.842 119.565 120.400 0.012 0.000 2.356 44 K HA 0.079 4.397 4.320 -0.002 0.000 0.195 44 K C 0.669 177.349 176.600 0.132 0.000 1.037 44 K CA 0.527 56.892 56.287 0.131 0.000 1.014 44 K CB 0.837 33.548 32.500 0.352 0.000 0.815 44 K HN 0.226 nan 8.250 nan 0.000 0.507 45 G N 2.438 111.247 108.800 0.015 0.000 2.248 45 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.263 45 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.263 45 G C -0.222 174.745 174.900 0.111 0.000 1.082 45 G CA 0.233 45.344 45.100 0.018 0.000 0.863 45 G HN 0.323 nan 8.290 nan 0.000 0.495 46 F N -1.946 117.986 119.950 -0.030 0.000 2.631 46 F HA 0.863 5.389 4.527 -0.002 0.000 0.328 46 F C -0.052 175.727 175.800 -0.034 0.000 1.067 46 F CA -1.925 56.056 58.000 -0.030 0.000 0.969 46 F CB 1.076 40.055 39.000 -0.035 0.000 1.332 46 F HN 0.087 nan 8.300 nan 0.000 0.490 47 Q N 1.963 121.848 119.800 0.141 0.000 2.303 47 Q HA 0.454 4.793 4.340 -0.002 0.000 0.257 47 Q C -1.236 174.849 176.000 0.141 0.000 0.941 47 Q CA -0.899 54.921 55.803 0.028 0.000 0.931 47 Q CB 2.124 30.891 28.738 0.049 0.000 1.215 47 Q HN 0.675 nan 8.270 nan 0.000 0.437 48 L N 2.513 123.731 121.223 -0.009 0.000 2.278 48 L HA 0.410 4.748 4.340 -0.002 0.000 0.287 48 L C -0.667 176.238 176.870 0.059 0.000 1.072 48 L CA 0.170 55.059 54.840 0.082 0.000 0.819 48 L CB 0.609 42.630 42.059 -0.063 0.000 1.176 48 L HN 0.693 nan 8.230 nan 0.000 0.435 49 A N 6.069 128.951 122.820 0.103 0.000 2.690 49 A HA 0.545 4.864 4.320 -0.002 0.000 0.342 49 A C -0.458 177.195 177.584 0.115 0.000 1.410 49 A CA -0.569 51.523 52.037 0.090 0.000 0.958 49 A CB -0.079 18.968 19.000 0.078 0.000 1.153 49 A HN 0.490 nan 8.150 nan 0.000 0.497 50 V N 3.693 123.690 119.914 0.137 0.000 2.508 50 V HA 0.156 4.275 4.120 -0.002 0.000 0.281 50 V C 0.229 176.397 176.094 0.123 0.000 1.041 50 V CA 0.473 62.876 62.300 0.171 0.000 1.016 50 V CB 0.546 32.491 31.823 0.203 0.000 0.984 50 V HN 0.672 nan 8.190 nan 0.000 0.478 51 I N 4.313 124.960 120.570 0.127 0.000 2.404 51 I HA 0.790 4.959 4.170 -0.002 0.000 0.293 51 I C 0.648 176.823 176.117 0.097 0.000 0.992 51 I CA 0.156 61.516 61.300 0.100 0.000 1.149 51 I CB 1.767 39.827 38.000 0.100 0.000 1.315 51 I HN 0.790 nan 8.210 nan 0.000 0.446 52 G N 6.035 114.878 108.800 0.071 0.000 2.606 52 G HA2 0.690 4.648 3.960 -0.002 0.000 0.300 52 G HA3 0.690 4.648 3.960 -0.002 0.000 0.300 52 G C -1.524 173.406 174.900 0.050 0.000 1.360 52 G CA -0.569 44.569 45.100 0.064 0.000 0.783 52 G HN 0.393 nan 8.290 nan 0.000 0.484 53 I N 0.680 121.277 120.570 0.045 0.000 2.389 53 I HA 0.395 4.564 4.170 -0.002 0.000 0.288 53 I C -0.727 175.404 176.117 0.024 0.000 0.999 53 I CA -0.509 60.813 61.300 0.037 0.000 1.129 53 I CB 1.858 39.883 38.000 0.042 0.000 1.288 53 I HN 0.083 nan 8.210 nan 0.000 0.444 54 L N 7.650 128.883 121.223 0.017 0.000 2.295 54 L HA 0.407 4.745 4.340 -0.002 0.000 0.281 54 L C -0.069 176.807 176.870 0.010 0.000 1.018 54 L CA -0.940 53.904 54.840 0.007 0.000 0.841 54 L CB 0.787 42.845 42.059 -0.002 0.000 1.218 54 L HN 0.539 nan 8.230 nan 0.000 0.424 55 K N 2.814 123.221 120.400 0.011 0.000 3.156 55 K HA -0.245 4.073 4.320 -0.002 0.000 0.266 55 K C 0.969 177.580 176.600 0.018 0.000 0.966 55 K CA 0.878 57.172 56.287 0.013 0.000 0.719 55 K CB -1.708 30.798 32.500 0.009 0.000 1.333 55 K HN 1.155 nan 8.250 nan 0.000 0.468 56 G N -0.689 108.123 108.800 0.021 0.000 2.199 56 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.254 56 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.254 56 G C 0.066 174.983 174.900 0.029 0.000 0.982 56 G CA 0.741 45.856 45.100 0.025 0.000 0.632 56 G HN 0.476 nan 8.290 nan 0.000 0.529 57 K N 0.746 121.162 120.400 0.027 0.000 2.201 57 K HA 0.645 4.963 4.320 -0.002 0.000 0.278 57 K C 0.382 177.002 176.600 0.033 0.000 1.027 57 K CA -0.936 55.369 56.287 0.029 0.000 0.909 57 K CB 0.394 32.908 32.500 0.024 0.000 1.062 57 K HN 0.190 nan 8.250 nan 0.000 0.465 58 I N 4.784 125.379 120.570 0.041 0.000 2.452 58 I HA 0.070 4.239 4.170 -0.002 0.000 0.287 58 I C -0.566 175.578 176.117 0.044 0.000 1.079 58 I CA -0.536 60.794 61.300 0.049 0.000 1.387 58 I CB 1.154 39.191 38.000 0.062 0.000 1.404 58 I HN 0.267 nan 8.210 nan 0.000 0.522 59 V N 6.127 126.066 119.914 0.041 0.000 2.448 59 V HA 0.634 4.752 4.120 -0.002 0.000 0.295 59 V C 0.146 176.268 176.094 0.045 0.000 1.025 59 V CA -0.696 61.626 62.300 0.036 0.000 0.859 59 V CB 1.599 33.436 31.823 0.024 0.000 0.988 59 V HN 0.802 nan 8.190 nan 0.000 0.431 60 A N 3.727 126.574 122.820 0.045 0.000 2.267 60 A HA 0.923 5.241 4.320 -0.002 0.000 0.315 60 A C 0.495 178.109 177.584 0.050 0.000 1.297 60 A CA 0.251 52.319 52.037 0.052 0.000 0.865 60 A CB 0.371 19.399 19.000 0.047 0.000 1.165 60 A HN 2.080 nan 8.150 nan 0.000 0.513 64 E N 0.098 120.067 120.200 -0.383 0.000 2.204 64 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 64 E C 1.529 177.915 176.600 -0.355 0.000 0.990 64 E CA 1.325 57.334 56.400 -0.651 0.000 0.821 64 E CB -0.235 29.270 29.700 -0.325 0.000 0.750 64 E HN 0.551 nan 8.360 nan 0.000 0.477 65 E N 1.022 121.101 120.200 -0.201 0.000 2.072 65 E HA -0.207 4.141 4.350 -0.002 0.000 0.191 65 E C 1.768 178.280 176.600 -0.146 0.000 0.985 65 E CA 1.612 57.930 56.400 -0.136 0.000 0.801 65 E CB -0.196 29.456 29.700 -0.081 0.000 0.750 65 E HN 0.638 nan 8.360 nan 0.000 0.452 66 E N -0.293 119.812 120.200 -0.158 0.000 2.051 66 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 66 E C 2.258 178.752 176.600 -0.177 0.000 0.991 66 E CA 1.257 57.575 56.400 -0.138 0.000 0.799 66 E CB -0.283 29.349 29.700 -0.113 0.000 0.748 66 E HN 0.225 nan 8.360 nan 0.000 0.449 67 L N 1.563 122.612 121.223 -0.291 0.000 2.012 67 L HA -0.252 4.086 4.340 -0.002 0.000 0.210 67 L C 2.523 179.261 176.870 -0.220 0.000 1.073 67 L CA 2.659 57.306 54.840 -0.321 0.000 0.748 67 L CB -0.820 40.880 42.059 -0.599 0.000 0.891 67 L HN 0.216 nan 8.230 nan 0.000 0.431 68 E N -0.082 119.992 120.200 -0.210 0.000 2.077 68 E HA 0.056 4.404 4.350 -0.002 0.000 0.193 68 E C 1.455 177.998 176.600 -0.094 0.000 0.989 68 E CA 0.957 57.277 56.400 -0.133 0.000 0.800 68 E CB -1.253 28.376 29.700 -0.117 0.000 0.746 68 E HN 0.758 nan 8.360 nan 0.000 0.452 73 E N 0.502 120.692 120.200 -0.016 0.000 2.358 73 E HA 0.358 4.707 4.350 -0.002 0.000 0.195 73 E C 0.849 177.451 176.600 0.003 0.000 1.010 73 E CA 0.651 57.047 56.400 -0.006 0.000 0.856 73 E CB 0.492 30.186 29.700 -0.009 0.000 0.795 73 E HN 1.065 nan 8.360 nan 0.000 0.504 74 G N 0.488 109.289 108.800 0.001 0.000 2.733 74 G HA2 0.090 4.048 3.960 -0.002 0.000 0.686 74 G HA3 0.090 4.048 3.960 -0.002 0.000 0.686 74 G C -0.753 174.166 174.900 0.032 0.000 1.373 74 G CA -0.610 44.503 45.100 0.022 0.000 0.838 74 G HN 0.483 nan 8.290 nan 0.000 0.588 75 A N 1.342 124.207 122.820 0.074 0.000 2.566 75 A HA 0.693 5.011 4.320 -0.002 0.000 0.297 75 A C -0.584 177.126 177.584 0.210 0.000 1.059 75 A CA -0.256 51.840 52.037 0.099 0.000 0.691 75 A CB 1.398 20.432 19.000 0.056 0.000 1.282 75 A HN 0.895 nan 8.150 nan 0.000 0.401 76 D N 1.435 121.917 120.400 0.136 0.000 2.382 76 D HA 0.202 4.841 4.640 -0.002 0.000 0.240 76 D C 0.136 176.516 176.300 0.135 0.000 1.146 76 D CA 0.423 54.482 54.000 0.099 0.000 0.897 76 D CB 0.860 41.684 40.800 0.040 0.000 1.197 76 D HN 0.507 nan 8.370 nan 0.000 0.432 77 K N 1.150 121.524 120.400 -0.043 0.000 2.276 77 K HA 0.342 4.661 4.320 -0.002 0.000 0.285 77 K C -0.938 175.651 176.600 -0.018 0.000 1.062 77 K CA -0.570 55.677 56.287 -0.068 0.000 0.918 77 K CB 0.423 32.736 32.500 -0.313 0.000 1.055 77 K HN 0.294 nan 8.250 nan 0.000 0.477 78 V N 1.382 121.311 119.914 0.026 0.000 2.531 78 V HA 0.715 4.834 4.120 -0.002 0.000 0.301 78 V C 0.193 176.288 176.094 0.002 0.000 1.034 78 V CA -0.737 61.566 62.300 0.005 0.000 0.865 78 V CB 1.329 33.158 31.823 0.011 0.000 0.995 78 V HN 0.810 nan 8.190 nan 0.000 0.424 79 G N 2.653 111.439 108.800 -0.024 0.000 2.532 79 G HA2 0.433 4.392 3.960 -0.002 0.000 0.291 79 G HA3 0.433 4.392 3.960 -0.002 0.000 0.291 79 G C 0.661 175.511 174.900 -0.084 0.000 1.349 79 G CA 0.264 45.343 45.100 -0.036 0.000 1.038 79 G HN 0.811 nan 8.290 nan 0.000 0.518 80 T N -0.061 114.412 114.554 -0.134 0.000 2.684 80 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 80 T C 2.432 176.944 174.700 -0.313 0.000 1.036 80 T CA 1.857 63.773 62.100 -0.307 0.000 1.148 80 T CB -0.198 68.440 68.868 -0.383 0.000 0.863 80 T HN 0.632 nan 8.240 nan 0.000 0.436 81 R N 1.216 121.594 120.500 -0.203 0.000 2.235 81 R HA 0.055 4.393 4.340 -0.002 0.000 0.213 81 R C 1.545 177.772 176.300 -0.122 0.000 1.059 81 R CA 1.222 57.223 56.100 -0.164 0.000 0.997 81 R CB -0.176 30.057 30.300 -0.112 0.000 0.884 81 R HN 0.282 nan 8.270 nan 0.000 0.462 82 E N 0.851 120.990 120.200 -0.101 0.000 2.478 82 E HA 0.121 4.470 4.350 -0.002 0.000 0.194 82 E C 1.536 178.101 176.600 -0.057 0.000 1.045 82 E CA 0.230 56.590 56.400 -0.067 0.000 0.868 82 E CB 0.070 29.741 29.700 -0.047 0.000 0.885 82 E HN 0.349 nan 8.360 nan 0.000 0.505 83 I N 1.755 122.278 120.570 -0.079 0.000 2.127 83 I HA -0.209 3.959 4.170 -0.002 0.000 0.241 83 I C -0.695 175.403 176.117 -0.032 0.000 1.075 83 I CA 1.121 62.394 61.300 -0.044 0.000 1.334 83 I CB -1.294 36.678 38.000 -0.047 0.000 1.040 83 I HN 0.127 nan 8.210 nan 0.000 0.405 84 P HA -0.144 nan 4.420 nan 0.000 0.218 84 P C 1.839 179.117 177.300 -0.037 0.000 1.148 84 P CA 1.667 64.743 63.100 -0.041 0.000 0.822 84 P CB -0.149 31.518 31.700 -0.055 0.000 0.784 85 I N -0.195 120.352 120.570 -0.038 0.000 2.202 85 I HA -0.162 4.007 4.170 -0.002 0.000 0.242 85 I C 2.555 178.662 176.117 -0.017 0.000 1.091 85 I CA 1.484 62.766 61.300 -0.030 0.000 1.368 85 I CB -1.183 36.798 38.000 -0.032 0.000 1.058 85 I HN -0.123 nan 8.210 nan 0.000 0.410 86 V N -1.192 118.716 119.914 -0.011 0.000 2.515 86 V HA -0.117 4.002 4.120 -0.002 0.000 0.250 86 V C 2.362 178.460 176.094 0.007 0.000 1.058 86 V CA 1.198 63.499 62.300 0.002 0.000 1.064 86 V CB -0.925 30.904 31.823 0.011 0.000 0.675 86 V HN 0.210 nan 8.190 nan 0.000 0.461 87 V N 1.246 121.163 119.914 0.006 0.000 2.295 87 V HA -0.164 3.954 4.120 -0.002 0.000 0.246 87 V C 3.156 179.259 176.094 0.014 0.000 1.049 87 V CA 2.292 64.601 62.300 0.014 0.000 1.024 87 V CB -1.324 30.509 31.823 0.015 0.000 0.648 87 V HN 0.653 nan 8.190 nan 0.000 0.447 88 A N -0.390 122.428 122.820 -0.004 0.000 1.883 88 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 88 A C 2.116 179.703 177.584 0.005 0.000 1.186 88 A CA 1.898 53.929 52.037 -0.009 0.000 0.624 88 A CB -0.484 18.493 19.000 -0.038 0.000 0.822 88 A HN 0.622 nan 8.150 nan 0.000 0.444 89 E N -1.349 118.852 120.200 0.001 0.000 2.482 89 E HA 0.180 4.529 4.350 -0.002 0.000 0.196 89 E C 0.984 177.591 176.600 0.011 0.000 1.047 89 E CA 0.293 56.696 56.400 0.005 0.000 0.869 89 E CB -0.229 29.471 29.700 0.001 0.000 0.836 89 E HN 0.784 nan 8.360 nan 0.000 0.520 90 G N 2.472 111.281 108.800 0.016 0.000 2.246 90 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.273 90 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.273 90 G C -0.100 174.809 174.900 0.015 0.000 1.055 90 G CA 0.403 45.514 45.100 0.018 0.000 0.851 90 G HN 0.131 nan 8.290 nan 0.000 0.500 91 K N -0.136 120.274 120.400 0.016 0.000 2.098 91 K HA 0.348 4.667 4.320 -0.002 0.000 0.258 91 K C 0.312 176.925 176.600 0.021 0.000 0.973 91 K CA -1.010 55.288 56.287 0.017 0.000 0.898 91 K CB 0.575 33.085 32.500 0.017 0.000 1.057 91 K HN 0.139 nan 8.250 nan 0.000 0.447 92 N N 0.851 119.564 118.700 0.022 0.000 2.492 92 N HA 0.228 4.967 4.740 -0.002 0.000 0.260 92 N C -0.913 174.622 175.510 0.042 0.000 1.215 92 N CA 0.163 53.228 53.050 0.026 0.000 0.923 92 N CB 1.157 39.655 38.487 0.019 0.000 1.092 92 N HN 0.622 nan 8.380 nan 0.000 0.448 93 A N 0.254 123.104 122.820 0.050 0.000 2.547 93 A HA 0.747 5.065 4.320 -0.002 0.000 0.297 93 A C -1.159 176.479 177.584 0.090 0.000 1.056 93 A CA -0.777 51.305 52.037 0.075 0.000 0.688 93 A CB 1.189 20.224 19.000 0.058 0.000 1.282 93 A HN 0.632 nan 8.150 nan 0.000 0.400 94 A N 1.538 124.446 122.820 0.147 0.000 2.276 94 A HA 0.728 5.047 4.320 -0.002 0.000 0.316 94 A C 0.481 178.157 177.584 0.153 0.000 1.229 94 A CA 0.151 52.281 52.037 0.155 0.000 0.851 94 A CB 0.005 19.116 19.000 0.185 0.000 1.165 94 A HN 1.630 nan 8.150 nan 0.000 0.513 95 T N 0.712 115.342 114.554 0.127 0.000 2.889 95 T HA 0.537 4.886 4.350 -0.002 0.000 0.291 95 T C 0.695 175.458 174.700 0.104 0.000 0.995 95 T CA 0.109 62.272 62.100 0.105 0.000 1.092 95 T CB 0.836 69.766 68.868 0.103 0.000 0.954 95 T HN 0.928 nan 8.240 nan 0.000 0.506 96 T N -0.323 114.276 114.554 0.075 0.000 2.814 96 T HA 0.291 4.640 4.350 -0.002 0.000 0.284 96 T C 1.614 176.346 174.700 0.054 0.000 0.998 96 T CA -0.644 61.490 62.100 0.057 0.000 0.935 96 T CB 0.293 69.180 68.868 0.032 0.000 1.167 96 T HN 0.297 nan 8.240 nan 0.000 0.545 97 V N 1.560 121.495 119.914 0.036 0.000 2.282 97 V HA -0.217 3.902 4.120 -0.002 0.000 0.249 97 V C 3.206 179.331 176.094 0.052 0.000 1.057 97 V CA 2.667 64.989 62.300 0.036 0.000 1.032 97 V CB -1.455 30.375 31.823 0.013 0.000 0.645 97 V HN 1.100 nan 8.190 nan 0.000 0.447 98 S N 1.179 116.904 115.700 0.042 0.000 2.353 98 S HA -0.208 4.261 4.470 -0.002 0.000 0.222 98 S C 2.129 176.782 174.600 0.088 0.000 1.035 98 S CA 1.521 59.752 58.200 0.052 0.000 1.025 98 S CB -0.777 62.433 63.200 0.016 0.000 0.902 98 S HN 0.611 nan 8.310 nan 0.000 0.440 99 A N 1.597 124.456 122.820 0.064 0.000 1.933 99 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 99 A C 2.407 180.090 177.584 0.165 0.000 1.175 99 A CA 1.973 54.067 52.037 0.095 0.000 0.628 99 A CB -1.543 17.489 19.000 0.053 0.000 0.814 99 A HN 0.592 nan 8.150 nan 0.000 0.444 100 T N 0.251 114.878 114.554 0.123 0.000 2.777 100 T HA -0.046 4.302 4.350 -0.002 0.000 0.266 100 T C 1.800 176.569 174.700 0.114 0.000 1.040 100 T CA 1.416 63.586 62.100 0.116 0.000 1.141 100 T CB -0.355 68.569 68.868 0.093 0.000 0.868 100 T HN 0.425 nan 8.240 nan 0.000 0.444 101 I N 0.336 120.974 120.570 0.113 0.000 2.179 101 I HA -0.124 4.044 4.170 -0.002 0.000 0.242 101 I C 2.134 178.325 176.117 0.125 0.000 1.088 101 I CA 1.288 62.647 61.300 0.098 0.000 1.357 101 I CB -0.392 37.660 38.000 0.087 0.000 1.051 101 I HN 0.145 nan 8.210 nan 0.000 0.409 102 F N 1.697 121.662 119.950 0.026 0.000 2.065 102 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 102 F C 2.223 178.040 175.800 0.030 0.000 1.112 102 F CA 1.864 59.879 58.000 0.026 0.000 1.212 102 F CB -0.272 38.742 39.000 0.023 0.000 0.975 102 F HN -0.116 nan 8.300 nan 0.000 0.476 103 L N -0.898 120.430 121.223 0.175 0.000 2.056 103 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 103 L C 2.549 179.413 176.870 -0.011 0.000 1.078 103 L CA 1.250 56.128 54.840 0.064 0.000 0.749 103 L CB -0.959 41.190 42.059 0.149 0.000 0.901 103 L HN 0.053 nan 8.230 nan 0.000 0.433 104 S N -0.168 115.544 115.700 0.019 0.000 2.374 104 S HA -0.259 4.210 4.470 -0.002 0.000 0.227 104 S C 2.066 176.649 174.600 -0.028 0.000 1.037 104 S CA 1.599 59.803 58.200 0.007 0.000 1.024 104 S CB -0.309 62.905 63.200 0.022 0.000 0.861 104 S HN 0.276 nan 8.310 nan 0.000 0.456 105 R N 1.419 121.883 120.500 -0.061 0.000 2.152 105 R HA 0.069 4.407 4.340 -0.002 0.000 0.232 105 R C 1.815 178.042 176.300 -0.121 0.000 1.117 105 R CA 1.321 57.370 56.100 -0.085 0.000 0.981 105 R CB -0.195 30.040 30.300 -0.109 0.000 0.870 105 R HN 0.246 nan 8.270 nan 0.000 0.451 106 R N -0.202 120.202 120.500 -0.160 0.000 2.300 106 R HA 0.208 4.547 4.340 -0.002 0.000 0.199 106 R C 0.996 177.255 176.300 -0.069 0.000 0.920 106 R CA 0.884 56.902 56.100 -0.136 0.000 1.046 106 R CB 0.234 30.427 30.300 -0.179 0.000 0.984 106 R HN 0.417 nan 8.270 nan 0.000 0.493 107 I N -4.936 115.606 120.570 -0.046 0.000 3.817 107 I HA 0.480 4.649 4.170 -0.002 0.000 0.325 107 I C 0.406 176.513 176.117 -0.016 0.000 1.550 107 I CA -0.073 61.213 61.300 -0.025 0.000 1.100 107 I CB 1.036 39.034 38.000 -0.003 0.000 1.216 107 I HN 0.133 nan 8.210 nan 0.000 0.481 108 G N 2.380 111.168 108.800 -0.020 0.000 2.136 108 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.242 108 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.242 108 G C -0.082 174.821 174.900 0.006 0.000 0.989 108 G CA 0.144 45.239 45.100 -0.007 0.000 0.682 108 G HN 0.502 nan 8.290 nan 0.000 0.522 109 I N 0.310 120.883 120.570 0.006 0.000 2.336 109 I HA 0.344 4.513 4.170 -0.002 0.000 0.292 109 I C 1.111 177.232 176.117 0.006 0.000 0.991 109 I CA -0.503 60.802 61.300 0.009 0.000 1.227 109 I CB 1.374 39.382 38.000 0.014 0.000 1.366 109 I HN 0.156 nan 8.210 nan 0.000 0.466 110 E N 3.850 124.047 120.200 -0.005 0.000 2.372 110 E HA 0.142 4.491 4.350 -0.002 0.000 0.201 110 E C -0.342 176.187 176.600 -0.118 0.000 0.938 110 E CA 0.293 56.684 56.400 -0.015 0.000 0.944 110 E CB 1.092 30.817 29.700 0.041 0.000 0.937 110 E HN 0.341 nan 8.360 nan 0.000 0.495 111 V N 2.259 122.099 119.914 -0.124 0.000 2.398 111 V HA 0.296 4.415 4.120 -0.002 0.000 0.286 111 V C -0.204 175.830 176.094 -0.100 0.000 1.026 111 V CA -0.619 61.583 62.300 -0.163 0.000 0.868 111 V CB 1.765 33.468 31.823 -0.199 0.000 0.982 111 V HN -0.134 nan 8.190 nan 0.000 0.443 112 V N 4.966 124.827 119.914 -0.089 0.000 2.823 112 V HA 0.615 4.733 4.120 -0.002 0.000 0.312 112 V C -0.546 175.515 176.094 -0.055 0.000 1.072 112 V CA -0.744 61.531 62.300 -0.043 0.000 0.937 112 V CB 2.351 34.166 31.823 -0.012 0.000 1.013 112 V HN 0.598 nan 8.190 nan 0.000 0.430 113 V N 3.166 123.063 119.914 -0.028 0.000 2.604 113 V HA 0.882 5.001 4.120 -0.002 0.000 0.305 113 V C -0.306 175.782 176.094 -0.010 0.000 1.043 113 V CA 0.307 62.586 62.300 -0.035 0.000 0.888 113 V CB 2.257 34.054 31.823 -0.043 0.000 0.995 113 V HN 1.097 nan 8.190 nan 0.000 0.429 114 T N 2.906 117.448 114.554 -0.021 0.000 2.754 114 T HA 0.587 4.936 4.350 -0.002 0.000 0.296 114 T C 0.767 175.465 174.700 -0.003 0.000 1.205 114 T CA 0.353 62.445 62.100 -0.013 0.000 1.009 114 T CB 1.471 70.332 68.868 -0.012 0.000 1.368 114 T HN 0.857 nan 8.240 nan 0.000 0.509 115 G N -0.130 108.691 108.800 0.035 0.000 2.471 115 G HA2 0.511 4.470 3.960 -0.002 0.000 0.211 115 G HA3 0.511 4.470 3.960 -0.002 0.000 0.211 115 G C 0.597 175.623 174.900 0.211 0.000 1.194 115 G CA 0.565 45.754 45.100 0.149 0.000 0.816 115 G HN 1.068 nan 8.290 nan 0.000 0.545 116 G N -0.721 108.103 108.800 0.039 0.000 2.706 116 G HA2 0.513 4.472 3.960 -0.002 0.000 0.297 116 G HA3 0.513 4.472 3.960 -0.002 0.000 0.297 116 G C -0.464 174.287 174.900 -0.247 0.000 1.403 116 G CA 0.249 45.220 45.100 -0.216 0.000 0.954 116 G HN 0.518 nan 8.290 nan 0.000 0.500 117 T N -0.726 113.723 114.554 -0.176 0.000 2.874 117 T HA 0.672 5.020 4.350 -0.002 0.000 0.281 117 T C 1.115 175.717 174.700 -0.162 0.000 0.994 117 T CA 0.239 62.266 62.100 -0.122 0.000 1.015 117 T CB 1.416 70.254 68.868 -0.049 0.000 1.028 117 T HN 0.996 nan 8.240 nan 0.000 0.523 118 G N -0.849 107.886 108.800 -0.108 0.000 2.653 118 G HA2 0.575 4.533 3.960 -0.002 0.000 0.265 118 G HA3 0.575 4.533 3.960 -0.002 0.000 0.265 118 G C 0.247 175.092 174.900 -0.092 0.000 1.237 118 G CA -0.319 44.718 45.100 -0.105 0.000 0.946 118 G HN 1.238 nan 8.290 nan 0.000 0.522 119 G N -2.464 106.264 108.800 -0.121 0.000 2.562 119 G HA2 0.432 4.391 3.960 -0.002 0.000 0.190 119 G HA3 0.432 4.391 3.960 -0.002 0.000 0.190 119 G C -1.460 173.392 174.900 -0.080 0.000 1.196 119 G CA -0.111 44.940 45.100 -0.083 0.000 0.986 119 G HN 0.950 nan 8.290 nan 0.000 0.512 120 V N 2.445 122.322 119.914 -0.062 0.000 2.406 120 V HA 0.354 4.473 4.120 -0.002 0.000 0.272 120 V C 0.046 176.110 176.094 -0.050 0.000 1.043 120 V CA -0.568 61.731 62.300 -0.002 0.000 0.915 120 V CB 0.517 32.350 31.823 0.016 0.000 0.988 120 V HN 0.527 nan 8.190 nan 0.000 0.466 121 H N 4.759 123.836 119.070 0.011 0.000 2.547 121 H HA 0.253 4.807 4.556 -0.002 0.000 0.362 121 H C -2.237 173.104 175.328 0.022 0.000 1.181 121 H CA -1.816 54.242 56.048 0.017 0.000 1.376 121 H CB 1.152 30.920 29.762 0.009 0.000 1.488 121 H HN 0.387 nan 8.280 nan 0.000 0.583 122 P HA -0.098 nan 4.420 nan 0.000 0.263 122 P C 0.912 178.263 177.300 0.085 0.000 1.175 122 P CA 1.643 64.801 63.100 0.097 0.000 0.761 122 P CB 0.285 32.039 31.700 0.091 0.000 0.794 123 G N 3.130 111.964 108.800 0.058 0.000 2.258 123 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.233 123 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.233 123 G C 0.606 175.528 174.900 0.037 0.000 1.006 123 G CA 0.156 45.280 45.100 0.040 0.000 0.620 123 G HN 0.566 nan 8.290 nan 0.000 0.511 124 R N -1.676 118.856 120.500 0.053 0.000 3.953 124 R HA -0.283 4.056 4.340 -0.002 0.000 0.340 124 R C 1.669 177.991 176.300 0.036 0.000 1.195 124 R CA 1.616 57.743 56.100 0.046 0.000 0.929 124 R CB -2.653 27.666 30.300 0.031 0.000 1.402 124 R HN 1.425 nan 8.270 nan 0.000 0.540 125 V N -3.655 116.278 119.914 0.031 0.000 3.263 125 V HA 0.162 4.280 4.120 -0.002 0.000 0.248 125 V C 0.765 176.866 176.094 0.011 0.000 1.145 125 V CA 0.792 63.100 62.300 0.013 0.000 1.107 125 V CB 0.270 32.092 31.823 -0.002 0.000 0.797 125 V HN 0.110 nan 8.190 nan 0.000 0.467 126 D N 1.551 121.962 120.400 0.018 0.000 2.339 126 D HA 0.447 5.086 4.640 -0.002 0.000 0.241 126 D C -0.772 175.611 176.300 0.140 0.000 1.183 126 D CA 0.183 54.177 54.000 -0.011 0.000 0.859 126 D CB 1.342 42.034 40.800 -0.181 0.000 1.067 126 D HN 0.189 nan 8.370 nan 0.000 0.484 127 V N 2.918 122.894 119.914 0.104 0.000 2.577 127 V HA 0.254 4.372 4.120 -0.002 0.000 0.303 127 V C 0.370 176.521 176.094 0.094 0.000 1.042 127 V CA -1.096 61.279 62.300 0.124 0.000 0.872 127 V CB 1.716 33.574 31.823 0.058 0.000 0.998 127 V HN 0.565 nan 8.190 nan 0.000 0.423 128 S N 2.640 118.405 115.700 0.109 0.000 2.549 128 S HA 0.051 4.519 4.470 -0.002 0.000 0.286 128 S C 1.259 175.876 174.600 0.029 0.000 1.314 128 S CA -0.006 58.236 58.200 0.070 0.000 1.062 128 S CB 0.765 63.995 63.200 0.051 0.000 0.865 128 S HN 0.802 nan 8.310 nan 0.000 0.498 129 Q N 2.425 122.233 119.800 0.013 0.000 2.248 129 Q HA -0.193 4.146 4.340 -0.002 0.000 0.208 129 Q C 1.073 177.077 176.000 0.007 0.000 0.984 129 Q CA 1.805 57.607 55.803 -0.001 0.000 0.875 129 Q CB -0.172 28.555 28.738 -0.019 0.000 0.910 129 Q HN 0.706 nan 8.270 nan 0.000 0.433 130 D N 0.676 121.082 120.400 0.011 0.000 2.149 130 D HA -0.187 4.451 4.640 -0.002 0.000 0.194 130 D C 1.803 178.112 176.300 0.016 0.000 1.001 130 D CA 1.076 55.084 54.000 0.014 0.000 0.849 130 D CB -0.239 40.563 40.800 0.003 0.000 0.939 130 D HN 0.267 nan 8.370 nan 0.000 0.449 131 L N 0.297 121.527 121.223 0.012 0.000 2.056 131 L HA -0.135 4.203 4.340 -0.002 0.000 0.207 131 L C 2.461 179.338 176.870 0.012 0.000 1.078 131 L CA 1.278 56.123 54.840 0.009 0.000 0.749 131 L CB -0.819 41.243 42.059 0.004 0.000 0.901 131 L HN 0.051 nan 8.230 nan 0.000 0.433 132 T N -1.180 113.382 114.554 0.013 0.000 2.746 132 T HA -0.161 4.187 4.350 -0.002 0.000 0.267 132 T C 0.958 175.676 174.700 0.031 0.000 1.039 132 T CA 0.844 62.953 62.100 0.015 0.000 1.142 132 T CB -0.139 68.734 68.868 0.008 0.000 0.866 132 T HN 0.188 nan 8.240 nan 0.000 0.444 136 S N 0.438 116.164 115.700 0.043 0.000 2.554 136 S HA 0.454 4.923 4.470 -0.002 0.000 0.227 136 S C 0.103 174.737 174.600 0.057 0.000 1.050 136 S CA -0.145 58.087 58.200 0.053 0.000 0.927 136 S CB 1.001 64.246 63.200 0.075 0.000 0.859 136 S HN 0.306 nan 8.310 nan 0.000 0.494 137 S N 1.377 117.114 115.700 0.062 0.000 2.538 137 S HA 0.497 4.966 4.470 -0.002 0.000 0.288 137 S C -0.624 174.011 174.600 0.058 0.000 1.108 137 S CA -0.709 57.525 58.200 0.057 0.000 0.971 137 S CB 2.333 65.580 63.200 0.077 0.000 1.041 137 S HN 0.280 nan 8.310 nan 0.000 0.483 138 R N 1.672 122.206 120.500 0.057 0.000 2.349 138 R HA 0.750 5.088 4.340 -0.002 0.000 0.299 138 R C -0.546 175.839 176.300 0.141 0.000 1.027 138 R CA -0.045 56.116 56.100 0.102 0.000 0.958 138 R CB 0.587 30.936 30.300 0.082 0.000 1.047 138 R HN 0.804 nan 8.270 nan 0.000 0.468 139 A N 2.790 125.716 122.820 0.177 0.000 2.544 139 A HA 0.374 4.693 4.320 -0.002 0.000 0.291 139 A C -1.718 175.845 177.584 -0.034 0.000 1.055 139 A CA -0.717 51.369 52.037 0.082 0.000 0.651 139 A CB 1.389 20.404 19.000 0.024 0.000 1.296 139 A HN 0.422 nan 8.150 nan 0.000 0.431 140 V N 1.169 120.924 119.914 -0.264 0.000 2.350 140 V HA 0.522 4.640 4.120 -0.002 0.000 0.276 140 V C -0.620 175.380 176.094 -0.156 0.000 1.028 140 V CA -0.292 61.841 62.300 -0.279 0.000 0.860 140 V CB 0.978 32.518 31.823 -0.471 0.000 0.990 140 V HN 0.774 nan 8.190 nan 0.000 0.453 141 L N 7.185 128.355 121.223 -0.088 0.000 2.280 141 L HA 0.595 4.933 4.340 -0.002 0.000 0.287 141 L C -0.297 176.532 176.870 -0.068 0.000 1.023 141 L CA 0.118 54.920 54.840 -0.063 0.000 0.819 141 L CB 1.616 43.660 42.059 -0.025 0.000 1.212 141 L HN 0.427 nan 8.230 nan 0.000 0.420 142 V N 4.971 124.832 119.914 -0.089 0.000 2.432 142 V HA 0.762 4.881 4.120 -0.002 0.000 0.275 142 V C 0.202 176.255 176.094 -0.068 0.000 1.043 142 V CA 0.173 62.415 62.300 -0.096 0.000 0.925 142 V CB 0.988 32.725 31.823 -0.142 0.000 0.985 142 V HN 0.977 nan 8.190 nan 0.000 0.466 143 S N 2.865 118.531 115.700 -0.057 0.000 2.615 143 S HA 0.419 4.888 4.470 -0.002 0.000 0.269 143 S C -0.254 174.316 174.600 -0.050 0.000 1.161 143 S CA -0.613 57.561 58.200 -0.042 0.000 0.817 143 S CB 1.979 65.156 63.200 -0.038 0.000 1.131 143 S HN 0.410 nan 8.310 nan 0.000 0.467 144 S N 1.251 116.936 115.700 -0.026 0.000 2.596 144 S HA 0.627 5.096 4.470 -0.002 0.000 0.248 144 S C 1.005 175.540 174.600 -0.108 0.000 1.162 144 S CA 0.066 58.240 58.200 -0.045 0.000 1.185 144 S CB -0.703 62.491 63.200 -0.009 0.000 0.833 144 S HN 1.668 nan 8.310 nan 0.000 0.472 145 G N 2.397 111.082 108.800 -0.191 0.000 2.488 145 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.237 145 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.237 145 G C -0.320 174.471 174.900 -0.182 0.000 1.209 145 G CA -0.222 44.653 45.100 -0.375 0.000 0.929 145 G HN 0.758 nan 8.290 nan 0.000 0.578 146 I N -1.549 118.930 120.570 -0.151 0.000 2.648 146 I HA 0.732 4.900 4.170 -0.002 0.000 0.304 146 I C 0.385 176.362 176.117 -0.233 0.000 1.009 146 I CA -1.315 59.922 61.300 -0.104 0.000 1.114 146 I CB 1.721 39.766 38.000 0.076 0.000 1.293 146 I HN 0.526 nan 8.210 nan 0.000 0.449 147 K N 2.911 123.057 120.400 -0.425 0.000 2.485 147 K HA 0.075 4.393 4.320 -0.002 0.000 0.277 147 K C 0.978 177.442 176.600 -0.227 0.000 0.990 147 K CA -0.034 55.875 56.287 -0.630 0.000 0.994 147 K CB 0.655 32.757 32.500 -0.665 0.000 0.906 147 K HN 0.695 nan 8.250 nan 0.000 0.488 148 S N 1.781 117.429 115.700 -0.085 0.000 2.442 148 S HA -0.130 4.339 4.470 -0.002 0.000 0.236 148 S C 1.760 176.474 174.600 0.189 0.000 1.007 148 S CA 1.075 59.381 58.200 0.176 0.000 0.965 148 S CB -0.414 62.994 63.200 0.346 0.000 0.773 148 S HN 0.691 nan 8.310 nan 0.000 0.504 149 I N -1.243 119.375 120.570 0.080 0.000 3.444 149 I HA 0.209 4.377 4.170 -0.002 0.000 0.287 149 I C 0.288 176.427 176.117 0.036 0.000 1.302 149 I CA 0.213 61.565 61.300 0.087 0.000 1.368 149 I CB -0.260 37.794 38.000 0.090 0.000 1.048 149 I HN 0.063 nan 8.210 nan 0.000 0.487 150 L N 0.886 122.099 121.223 -0.016 0.000 2.431 150 L HA 0.316 4.654 4.340 -0.002 0.000 0.260 150 L C 0.230 177.104 176.870 0.007 0.000 1.098 150 L CA -0.636 54.149 54.840 -0.092 0.000 0.800 150 L CB 0.441 42.407 42.059 -0.154 0.000 1.210 150 L HN 0.028 nan 8.230 nan 0.000 0.465 151 D N 0.477 120.876 120.400 -0.002 0.000 2.383 151 D HA 0.070 4.709 4.640 -0.002 0.000 0.245 151 D C 0.785 177.104 176.300 0.032 0.000 1.263 151 D CA -0.011 54.009 54.000 0.034 0.000 0.936 151 D CB 1.245 42.067 40.800 0.037 0.000 1.053 151 D HN 0.209 nan 8.370 nan 0.000 0.507 152 V N 4.141 124.083 119.914 0.047 0.000 2.295 152 V HA -0.210 3.908 4.120 -0.002 0.000 0.246 152 V C 2.392 178.502 176.094 0.026 0.000 1.049 152 V CA 1.887 64.208 62.300 0.035 0.000 1.024 152 V CB -0.518 31.306 31.823 0.003 0.000 0.648 152 V HN 0.631 nan 8.190 nan 0.000 0.447 153 E N 0.444 120.656 120.200 0.020 0.000 2.058 153 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 153 E C 2.197 178.832 176.600 0.059 0.000 0.997 153 E CA 1.639 58.058 56.400 0.032 0.000 0.801 153 E CB -0.272 29.442 29.700 0.023 0.000 0.746 153 E HN 0.552 nan 8.360 nan 0.000 0.450 154 A N 0.107 122.951 122.820 0.039 0.000 1.930 154 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 154 A C 2.374 179.970 177.584 0.020 0.000 1.175 154 A CA 1.924 53.978 52.037 0.028 0.000 0.627 154 A CB -0.823 18.191 19.000 0.024 0.000 0.815 154 A HN 0.355 nan 8.150 nan 0.000 0.443 155 T N -0.924 113.646 114.554 0.027 0.000 2.701 155 T HA -0.100 4.249 4.350 -0.002 0.000 0.263 155 T C 1.635 176.336 174.700 0.001 0.000 1.040 155 T CA 1.494 63.604 62.100 0.016 0.000 1.147 155 T CB -0.404 68.483 68.868 0.031 0.000 0.865 155 T HN 0.432 nan 8.240 nan 0.000 0.426 156 F N 2.250 122.089 119.950 -0.185 0.000 2.126 156 F HA -0.037 4.489 4.527 -0.002 0.000 0.299 156 F C 1.386 177.067 175.800 -0.199 0.000 1.096 156 F CA 0.961 58.772 58.000 -0.315 0.000 1.255 156 F CB -0.192 38.560 39.000 -0.413 0.000 0.997 156 F HN 0.021 nan 8.300 nan 0.000 0.479 160 E N 1.008 121.043 120.200 -0.275 0.000 2.017 160 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 160 E C 1.565 178.089 176.600 -0.126 0.000 0.997 160 E CA 2.346 58.615 56.400 -0.218 0.000 0.804 160 E CB 0.111 29.662 29.700 -0.249 0.000 0.757 160 E HN 0.379 nan 8.360 nan 0.000 0.448 161 T N 1.468 115.958 114.554 -0.106 0.000 2.699 161 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 161 T C 1.715 176.384 174.700 -0.052 0.000 1.036 161 T CA 1.378 63.438 62.100 -0.067 0.000 1.147 161 T CB -0.182 68.654 68.868 -0.054 0.000 0.862 161 T HN 0.189 nan 8.240 nan 0.000 0.446 162 L N 0.508 121.699 121.223 -0.054 0.000 2.599 162 L HA 0.136 4.475 4.340 -0.002 0.000 0.230 162 L C 0.564 177.414 176.870 -0.033 0.000 1.141 162 L CA 0.400 55.219 54.840 -0.036 0.000 0.877 162 L CB -0.502 41.540 42.059 -0.029 0.000 1.009 162 L HN 0.358 nan 8.230 nan 0.000 0.447 163 E N -0.171 120.001 120.200 -0.047 0.000 2.553 163 E HA -0.212 4.137 4.350 -0.002 0.000 0.264 163 E C -0.119 176.463 176.600 -0.030 0.000 1.068 163 E CA 0.167 56.544 56.400 -0.039 0.000 0.774 163 E CB -1.674 28.011 29.700 -0.025 0.000 1.349 163 E HN 0.444 nan 8.360 nan 0.000 0.404 164 I N 1.988 122.533 120.570 -0.041 0.000 2.291 164 I HA 0.210 4.379 4.170 -0.002 0.000 0.292 164 I C -1.882 174.221 176.117 -0.024 0.000 1.064 164 I CA -1.994 59.294 61.300 -0.021 0.000 1.269 164 I CB 0.335 38.324 38.000 -0.019 0.000 1.418 164 I HN -0.167 nan 8.210 nan 0.000 0.485 165 P HA 0.301 nan 4.420 nan 0.000 0.275 165 P C -0.943 176.377 177.300 0.034 0.000 1.227 165 P CA -0.124 62.983 63.100 0.010 0.000 0.781 165 P CB 0.753 32.470 31.700 0.028 0.000 0.906 166 L N 2.677 123.925 121.223 0.041 0.000 2.362 166 L HA 0.756 5.095 4.340 -0.002 0.000 0.271 166 L C -0.080 176.849 176.870 0.098 0.000 1.002 166 L CA -1.232 53.663 54.840 0.091 0.000 0.818 166 L CB 2.198 44.337 42.059 0.133 0.000 1.298 166 L HN 0.174 nan 8.230 nan 0.000 0.420 167 V N -1.399 118.580 119.914 0.109 0.000 2.808 167 V HA 0.818 4.937 4.120 -0.002 0.000 0.308 167 V C -0.007 176.158 176.094 0.118 0.000 1.099 167 V CA -0.574 61.788 62.300 0.104 0.000 0.920 167 V CB 1.503 33.381 31.823 0.090 0.000 1.014 167 V HN 0.783 nan 8.190 nan 0.000 0.425 168 G N 2.777 111.641 108.800 0.106 0.000 2.355 168 G HA2 0.484 4.443 3.960 -0.002 0.000 0.276 168 G HA3 0.484 4.443 3.960 -0.002 0.000 0.276 168 G C -0.835 174.119 174.900 0.090 0.000 1.198 168 G CA -0.394 44.765 45.100 0.098 0.000 0.876 168 G HN 0.872 nan 8.290 nan 0.000 0.478 169 F N 3.822 123.773 119.950 0.002 0.000 2.468 169 F HA 0.292 4.818 4.527 -0.003 0.000 0.356 169 F C 1.477 177.276 175.800 -0.001 0.000 1.167 169 F CA -0.604 57.394 58.000 -0.004 0.000 1.135 169 F CB 0.072 39.063 39.000 -0.016 0.000 1.197 169 F HN 0.689 nan 8.300 nan 0.000 0.569 170 R N 2.265 122.474 120.500 -0.486 0.000 3.416 170 R HA -0.223 4.115 4.340 -0.002 0.000 0.263 170 R C -0.308 175.927 176.300 -0.109 0.000 1.053 170 R CA 0.950 56.861 56.100 -0.315 0.000 0.705 170 R CB -2.141 27.937 30.300 -0.369 0.000 1.124 170 R HN 0.626 nan 8.270 nan 0.000 0.444 171 T N -1.883 112.635 114.554 -0.059 0.000 2.885 171 T HA 0.372 4.720 4.350 -0.002 0.000 0.322 171 T C -0.441 174.266 174.700 0.011 0.000 1.387 171 T CA -0.775 61.319 62.100 -0.010 0.000 1.041 171 T CB 1.549 70.427 68.868 0.017 0.000 1.287 171 T HN 0.254 nan 8.240 nan 0.000 0.491 172 N N 1.397 120.109 118.700 0.020 0.000 2.214 172 N HA 0.236 4.974 4.740 -0.002 0.000 0.214 172 N C -0.458 175.090 175.510 0.064 0.000 1.132 172 N CA -0.160 52.915 53.050 0.041 0.000 0.856 172 N CB 0.700 39.203 38.487 0.028 0.000 1.020 172 N HN 0.568 nan 8.380 nan 0.000 0.509 173 E N 0.663 120.900 120.200 0.061 0.000 2.176 173 E HA 0.146 4.495 4.350 -0.002 0.000 0.267 173 E C -1.158 175.503 176.600 0.102 0.000 0.893 173 E CA -0.788 55.654 56.400 0.071 0.000 0.761 173 E CB 0.861 30.581 29.700 0.034 0.000 1.133 173 E HN 0.003 nan 8.360 nan 0.000 0.409 174 F N 7.613 127.556 119.950 -0.012 0.000 2.533 174 F HA 0.196 4.721 4.527 -0.003 0.000 0.378 174 F C -2.004 173.785 175.800 -0.019 0.000 1.070 174 F CA -1.704 56.304 58.000 0.013 0.000 1.172 174 F CB 0.558 39.549 39.000 -0.015 0.000 1.085 174 F HN 0.311 nan 8.300 nan 0.000 0.552 175 P HA 0.162 nan 4.420 nan 0.000 0.277 175 P C -0.787 176.261 177.300 -0.420 0.000 1.240 175 P CA -0.229 62.673 63.100 -0.330 0.000 0.798 175 P CB 1.519 33.080 31.700 -0.232 0.000 0.979 176 L N 3.152 124.268 121.223 -0.178 0.000 2.784 176 L HA 0.243 4.581 4.340 -0.002 0.000 0.241 176 L C 0.672 177.568 176.870 0.044 0.000 1.352 176 L CA -0.439 54.341 54.840 -0.100 0.000 0.911 176 L CB -0.473 41.492 42.059 -0.156 0.000 1.227 176 L HN 0.341 nan 8.230 nan 0.000 0.501 177 F N 0.904 120.719 119.950 -0.226 0.000 2.525 177 F HA -0.495 4.031 4.527 -0.002 0.000 0.754 177 F C 1.139 176.820 175.800 -0.199 0.000 0.493 177 F CA 2.042 59.861 58.000 -0.302 0.000 0.761 177 F CB -1.153 37.561 39.000 -0.476 0.000 1.599 177 F HN 0.113 nan 8.300 nan 0.000 0.278 178 F N 0.898 120.795 119.950 -0.088 0.000 2.333 178 F HA 0.165 4.691 4.527 -0.002 0.000 0.300 178 F C 1.728 177.518 175.800 -0.016 0.000 1.083 178 F CA 1.548 59.468 58.000 -0.133 0.000 1.395 178 F CB -0.929 38.041 39.000 -0.049 0.000 1.056 178 F HN 0.195 nan 8.300 nan 0.000 0.529 179 S N -0.642 115.169 115.700 0.186 0.000 2.532 179 S HA 0.466 4.934 4.470 -0.002 0.000 0.301 179 S C 0.996 175.632 174.600 0.060 0.000 1.083 179 S CA -0.867 57.417 58.200 0.141 0.000 1.025 179 S CB 1.398 64.718 63.200 0.200 0.000 1.056 179 S HN 0.320 nan 8.310 nan 0.000 0.494 180 R N 1.112 121.639 120.500 0.046 0.000 2.246 180 R HA 0.234 4.573 4.340 -0.002 0.000 0.199 180 R C -0.073 176.232 176.300 0.009 0.000 0.984 180 R CA -0.026 56.081 56.100 0.013 0.000 1.015 180 R CB -0.255 30.056 30.300 0.018 0.000 0.930 180 R HN 0.251 nan 8.270 nan 0.000 0.475 181 K N 1.355 121.775 120.400 0.032 0.000 2.284 181 K HA 0.154 4.473 4.320 -0.002 0.000 0.287 181 K C 0.376 176.978 176.600 0.004 0.000 1.081 181 K CA 0.193 56.498 56.287 0.030 0.000 0.910 181 K CB 1.347 33.880 32.500 0.055 0.000 1.088 181 K HN 0.506 nan 8.250 nan 0.000 0.478 182 S N 0.896 116.585 115.700 -0.019 0.000 2.549 182 S HA 0.237 4.705 4.470 -0.002 0.000 0.225 182 S C 1.588 176.147 174.600 -0.070 0.000 1.039 182 S CA 0.389 58.553 58.200 -0.060 0.000 0.942 182 S CB 0.344 63.535 63.200 -0.015 0.000 0.881 182 S HN 1.217 nan 8.310 nan 0.000 0.503 183 G N 1.808 110.580 108.800 -0.045 0.000 2.153 183 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.252 183 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.252 183 G C -0.052 174.784 174.900 -0.108 0.000 0.994 183 G CA 0.198 45.264 45.100 -0.056 0.000 0.698 183 G HN 0.616 nan 8.290 nan 0.000 0.521 184 R N -0.164 120.244 120.500 -0.153 0.000 2.439 184 R HA 0.488 4.827 4.340 -0.002 0.000 0.310 184 R C 0.218 176.464 176.300 -0.090 0.000 0.955 184 R CA -0.973 54.950 56.100 -0.295 0.000 0.853 184 R CB 1.404 31.203 30.300 -0.835 0.000 1.171 184 R HN 0.148 nan 8.270 nan 0.000 0.449 185 R N 3.218 123.715 120.500 -0.004 0.000 2.390 185 R HA 0.297 4.636 4.340 -0.002 0.000 0.291 185 R C -0.603 175.809 176.300 0.185 0.000 1.070 185 R CA -0.132 56.019 56.100 0.083 0.000 1.014 185 R CB 1.042 31.379 30.300 0.062 0.000 1.007 185 R HN 0.525 nan 8.270 nan 0.000 0.466 186 V N 1.545 121.567 119.914 0.180 0.000 3.001 186 V HA 0.658 4.777 4.120 -0.002 0.000 0.314 186 V C -2.561 173.601 176.094 0.114 0.000 1.099 186 V CA -2.695 59.720 62.300 0.192 0.000 0.989 186 V CB 1.854 33.833 31.823 0.261 0.000 1.040 186 V HN 0.669 nan 8.190 nan 0.000 0.434 187 P HA 0.233 nan 4.420 nan 0.000 0.269 187 P C -0.911 176.418 177.300 0.049 0.000 1.209 187 P CA -0.085 63.049 63.100 0.058 0.000 0.776 187 P CB 0.633 32.362 31.700 0.048 0.000 0.876 188 R N 2.849 123.362 120.500 0.021 0.000 2.346 188 R HA 0.531 4.870 4.340 -0.002 0.000 0.311 188 R C -0.227 176.056 176.300 -0.029 0.000 0.983 188 R CA -0.784 55.311 56.100 -0.008 0.000 0.880 188 R CB 0.218 30.503 30.300 -0.025 0.000 1.100 188 R HN 0.429 nan 8.270 nan 0.000 0.453 189 I N 0.276 120.812 120.570 -0.056 0.000 2.797 189 I HA 0.442 4.610 4.170 -0.002 0.000 0.307 189 I C 0.298 176.281 176.117 -0.224 0.000 1.033 189 I CA -0.405 60.848 61.300 -0.079 0.000 1.071 189 I CB 2.160 40.160 38.000 -0.001 0.000 1.255 189 I HN 0.546 nan 8.210 nan 0.000 0.445 190 E N 1.989 122.076 120.200 -0.188 0.000 2.307 190 E HA 0.117 4.465 4.350 -0.002 0.000 0.195 190 E C -0.486 175.943 176.600 -0.286 0.000 0.975 190 E CA 0.535 56.784 56.400 -0.252 0.000 0.878 190 E CB -0.115 29.510 29.700 -0.125 0.000 0.845 190 E HN 0.892 nan 8.360 nan 0.000 0.488 191 N N -2.511 116.122 118.700 -0.112 0.000 3.020 191 N HA 0.096 4.834 4.740 -0.002 0.000 0.248 191 N C 0.350 175.995 175.510 0.225 0.000 1.480 191 N CA -0.561 52.538 53.050 0.081 0.000 0.874 191 N CB 0.956 39.474 38.487 0.053 0.000 1.433 191 N HN -0.304 nan 8.380 nan 0.000 0.530 192 V N 0.238 120.301 119.914 0.249 0.000 2.490 192 V HA -0.186 3.932 4.120 -0.002 0.000 0.250 192 V C 1.644 177.792 176.094 0.091 0.000 1.061 192 V CA 1.985 64.378 62.300 0.156 0.000 1.064 192 V CB -0.970 30.894 31.823 0.069 0.000 0.670 192 V HN 0.692 nan 8.190 nan 0.000 0.461 193 E N 0.152 120.397 120.200 0.075 0.000 2.118 193 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 193 E C 2.184 178.819 176.600 0.058 0.000 0.992 193 E CA 1.470 57.903 56.400 0.055 0.000 0.804 193 E CB -0.244 29.482 29.700 0.042 0.000 0.741 193 E HN 0.676 nan 8.360 nan 0.000 0.458 194 E N 0.032 120.269 120.200 0.061 0.000 2.072 194 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 194 E C 2.129 178.773 176.600 0.073 0.000 0.985 194 E CA 1.109 57.542 56.400 0.055 0.000 0.801 194 E CB -0.028 29.693 29.700 0.036 0.000 0.750 194 E HN 0.083 nan 8.360 nan 0.000 0.452 195 V N 1.764 121.735 119.914 0.095 0.000 2.287 195 V HA -0.278 3.840 4.120 -0.002 0.000 0.248 195 V C 2.338 178.492 176.094 0.100 0.000 1.053 195 V CA 1.619 63.975 62.300 0.094 0.000 1.027 195 V CB -0.470 31.401 31.823 0.079 0.000 0.646 195 V HN 0.275 nan 8.190 nan 0.000 0.447 196 L N -0.592 120.686 121.223 0.091 0.000 2.141 196 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 196 L C 2.560 179.505 176.870 0.125 0.000 1.094 196 L CA 1.538 56.453 54.840 0.126 0.000 0.763 196 L CB -0.573 41.540 42.059 0.089 0.000 0.908 196 L HN 0.308 nan 8.230 nan 0.000 0.437 197 K N 0.861 121.311 120.400 0.083 0.000 2.057 197 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 197 K C 2.074 178.711 176.600 0.061 0.000 1.049 197 K CA 1.419 57.741 56.287 0.059 0.000 0.931 197 K CB -0.062 32.463 32.500 0.042 0.000 0.714 197 K HN 0.186 nan 8.250 nan 0.000 0.440 198 I N -0.104 120.514 120.570 0.080 0.000 2.179 198 I HA -0.296 3.872 4.170 -0.002 0.000 0.242 198 I C 2.270 178.449 176.117 0.104 0.000 1.088 198 I CA 1.221 62.569 61.300 0.079 0.000 1.357 198 I CB -0.379 37.672 38.000 0.086 0.000 1.051 198 I HN 0.225 nan 8.210 nan 0.000 0.409 199 Y N 1.960 122.265 120.300 0.009 0.000 2.145 199 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 199 Y C 2.550 178.450 175.900 0.001 0.000 1.145 199 Y CA 1.636 59.738 58.100 0.004 0.000 1.148 199 Y CB -0.209 38.252 38.460 0.001 0.000 0.981 199 Y HN 0.111 nan 8.280 nan 0.000 0.507 200 E N 0.320 120.486 120.200 -0.057 0.000 2.110 200 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 200 E C 1.316 177.846 176.600 -0.117 0.000 0.988 200 E CA 0.900 57.220 56.400 -0.133 0.000 0.804 200 E CB -0.504 29.180 29.700 -0.027 0.000 0.745 200 E HN 0.323 nan 8.360 nan 0.000 0.458 207 L N 1.776 122.977 121.223 -0.037 0.000 2.282 207 L HA 0.444 4.782 4.340 -0.002 0.000 0.287 207 L C -0.213 176.647 176.870 -0.018 0.000 1.075 207 L CA -0.322 54.505 54.840 -0.023 0.000 0.839 207 L CB 0.762 42.810 42.059 -0.019 0.000 1.219 207 L HN 0.111 nan 8.230 nan 0.000 0.434 208 E N 5.044 125.239 120.200 -0.007 0.000 1.932 208 E HA 0.328 4.677 4.350 -0.002 0.000 0.259 208 E C -1.194 175.418 176.600 0.020 0.000 1.099 208 E CA -0.114 56.289 56.400 0.005 0.000 0.970 208 E CB 0.009 29.711 29.700 0.003 0.000 1.143 208 E HN 0.306 nan 8.360 nan 0.000 0.441 209 K N 1.921 122.341 120.400 0.033 0.000 2.532 209 K HA 0.346 4.665 4.320 -0.002 0.000 0.265 209 K C -0.793 175.847 176.600 0.067 0.000 0.948 209 K CA -0.860 55.451 56.287 0.040 0.000 0.842 209 K CB 1.688 34.204 32.500 0.027 0.000 1.392 209 K HN 0.157 nan 8.250 nan 0.000 0.436 210 T N 1.987 116.577 114.554 0.060 0.000 2.832 210 T HA 0.218 4.566 4.350 -0.002 0.000 0.296 210 T C 0.380 175.119 174.700 0.065 0.000 0.968 210 T CA -0.342 61.798 62.100 0.066 0.000 1.107 210 T CB 0.370 69.265 68.868 0.046 0.000 0.916 210 T HN 0.317 nan 8.240 nan 0.000 0.517 214 L N 4.108 125.364 121.223 0.056 0.000 2.257 214 L HA 0.589 4.928 4.340 -0.002 0.000 0.290 214 L C 0.002 176.898 176.870 0.044 0.000 1.044 214 L CA -0.120 54.725 54.840 0.008 0.000 0.810 214 L CB 1.202 43.255 42.059 -0.010 0.000 1.193 214 L HN 0.601 nan 8.230 nan 0.000 0.425 215 N N 4.972 123.673 118.700 0.002 0.000 2.518 215 N HA 0.408 5.146 4.740 -0.002 0.000 0.254 215 N C -2.664 172.844 175.510 -0.004 0.000 0.979 215 N CA -1.800 51.267 53.050 0.028 0.000 0.930 215 N CB 1.669 40.136 38.487 -0.034 0.000 1.152 215 N HN 0.135 nan 8.380 nan 0.000 0.505 216 P HA -0.027 nan 4.420 nan 0.000 0.272 216 P C -0.069 177.233 177.300 0.005 0.000 1.223 216 P CA -0.382 62.714 63.100 -0.007 0.000 0.784 216 P CB 0.654 32.358 31.700 0.007 0.000 0.923 217 V N 3.755 123.667 119.914 -0.004 0.000 2.788 217 V HA 0.046 4.165 4.120 -0.002 0.000 0.307 217 V C -1.973 174.155 176.094 0.057 0.000 1.069 217 V CA -1.217 61.090 62.300 0.011 0.000 1.173 217 V CB -0.394 31.438 31.823 0.015 0.000 0.925 217 V HN 0.537 nan 8.190 nan 0.000 0.492 218 P HA 0.058 nan 4.420 nan 0.000 0.264 218 P C 0.616 177.988 177.300 0.120 0.000 1.183 218 P CA 0.337 63.512 63.100 0.125 0.000 0.763 218 P CB 0.423 32.249 31.700 0.210 0.000 0.807 219 E N 1.828 122.067 120.200 0.065 0.000 2.130 219 E HA -0.289 4.059 4.350 -0.002 0.000 0.196 219 E C 1.599 178.195 176.600 -0.006 0.000 0.998 219 E CA 1.220 57.639 56.400 0.030 0.000 0.806 219 E CB 0.015 29.724 29.700 0.014 0.000 0.738 219 E HN 0.578 nan 8.360 nan 0.000 0.459 220 E N -0.744 119.425 120.200 -0.052 0.000 2.160 220 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 220 E C 0.700 177.106 176.600 -0.323 0.000 0.991 220 E CA 1.025 57.286 56.400 -0.231 0.000 0.810 220 E CB 0.074 29.540 29.700 -0.389 0.000 0.742 220 E HN 0.386 nan 8.360 nan 0.000 0.466 221 Y N 0.228 120.522 120.300 -0.010 0.000 2.507 221 Y HA 0.158 4.706 4.550 -0.002 0.000 0.254 221 Y C -0.026 175.867 175.900 -0.011 0.000 1.171 221 Y CA -0.294 57.796 58.100 -0.017 0.000 1.238 221 Y CB 0.416 38.864 38.460 -0.020 0.000 1.148 221 Y HN 0.047 nan 8.280 nan 0.000 0.525 222 E N 1.168 121.431 120.200 0.105 0.000 2.366 222 E HA 0.346 4.695 4.350 -0.002 0.000 0.266 222 E C -0.808 175.831 176.600 0.065 0.000 1.051 222 E CA -0.056 56.399 56.400 0.090 0.000 0.884 222 E CB 0.684 30.424 29.700 0.066 0.000 1.006 222 E HN 0.277 nan 8.360 nan 0.000 0.417 223 I N 4.150 124.771 120.570 0.086 0.000 2.410 223 I HA 0.299 4.468 4.170 -0.002 0.000 0.286 223 I C -2.218 173.958 176.117 0.099 0.000 1.009 223 I CA -2.923 58.414 61.300 0.062 0.000 1.111 223 I CB 1.904 39.918 38.000 0.023 0.000 1.262 223 I HN 0.442 nan 8.210 nan 0.000 0.443 224 P HA -0.081 nan 4.420 nan 0.000 0.260 224 P C 0.508 177.881 177.300 0.122 0.000 1.185 224 P CA 0.396 63.549 63.100 0.089 0.000 0.763 224 P CB 0.317 32.047 31.700 0.050 0.000 0.776 225 H N 3.992 123.105 119.070 0.072 0.000 2.394 225 H HA -0.242 4.313 4.556 -0.002 0.000 0.297 225 H C 1.856 177.227 175.328 0.071 0.000 1.113 225 H CA 2.865 58.965 56.048 0.087 0.000 1.277 225 H CB -0.574 29.234 29.762 0.076 0.000 1.370 225 H HN 0.493 nan 8.280 nan 0.000 0.506 226 D N -0.565 119.819 120.400 -0.028 0.000 2.117 226 D HA -0.123 4.516 4.640 -0.002 0.000 0.198 226 D C 2.352 178.602 176.300 -0.084 0.000 0.982 226 D CA 2.078 56.028 54.000 -0.083 0.000 0.828 226 D CB -1.044 39.758 40.800 0.002 0.000 0.967 226 D HN 0.778 nan 8.370 nan 0.000 0.464 227 E N 0.720 120.895 120.200 -0.041 0.000 2.038 227 E HA -0.126 4.222 4.350 -0.002 0.000 0.195 227 E C 2.130 178.700 176.600 -0.050 0.000 1.000 227 E CA 1.345 57.724 56.400 -0.035 0.000 0.803 227 E CB -0.684 29.006 29.700 -0.017 0.000 0.750 227 E HN 0.606 nan 8.360 nan 0.000 0.448 228 I N 1.221 121.759 120.570 -0.054 0.000 2.208 228 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 228 I C 2.504 178.570 176.117 -0.085 0.000 1.097 228 I CA 1.942 63.222 61.300 -0.034 0.000 1.363 228 I CB -1.265 36.773 38.000 0.063 0.000 1.051 228 I HN 0.457 nan 8.210 nan 0.000 0.413 229 E N 0.613 120.678 120.200 -0.225 0.000 2.097 229 E HA -0.280 4.069 4.350 -0.002 0.000 0.196 229 E C 2.525 179.084 176.600 -0.069 0.000 1.000 229 E CA 2.088 58.380 56.400 -0.179 0.000 0.804 229 E CB -0.210 29.347 29.700 -0.238 0.000 0.740 229 E HN 0.576 nan 8.360 nan 0.000 0.454 230 R N 1.004 121.468 120.500 -0.059 0.000 2.092 230 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 230 R C 2.156 178.447 176.300 -0.014 0.000 1.119 230 R CA 1.319 57.403 56.100 -0.028 0.000 0.970 230 R CB -1.386 28.899 30.300 -0.025 0.000 0.864 230 R HN 0.122 nan 8.270 nan 0.000 0.440 231 L N 0.025 121.238 121.223 -0.016 0.000 2.027 231 L HA -0.040 4.298 4.340 -0.002 0.000 0.206 231 L C 2.742 179.620 176.870 0.014 0.000 1.074 231 L CA 1.168 56.006 54.840 -0.004 0.000 0.745 231 L CB -0.395 41.658 42.059 -0.009 0.000 0.898 231 L HN 0.270 nan 8.230 nan 0.000 0.433 232 L N -0.445 120.791 121.223 0.021 0.000 2.127 232 L HA -0.241 4.097 4.340 -0.002 0.000 0.211 232 L C 2.767 179.666 176.870 0.048 0.000 1.089 232 L CA 1.074 55.943 54.840 0.048 0.000 0.757 232 L CB -0.544 41.551 42.059 0.060 0.000 0.899 232 L HN 0.191 nan 8.230 nan 0.000 0.434 233 E N -0.096 120.121 120.200 0.029 0.000 2.085 233 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 233 E C 2.454 179.074 176.600 0.034 0.000 0.994 233 E CA 1.574 57.991 56.400 0.029 0.000 0.801 233 E CB -0.478 29.232 29.700 0.017 0.000 0.743 233 E HN 0.724 nan 8.360 nan 0.000 0.453 234 K N 0.001 120.419 120.400 0.029 0.000 2.486 234 K HA 0.162 4.481 4.320 -0.002 0.000 0.194 234 K C 1.007 177.633 176.600 0.043 0.000 1.033 234 K CA 0.806 57.111 56.287 0.029 0.000 1.004 234 K CB -0.579 31.931 32.500 0.018 0.000 0.798 234 K HN 0.384 nan 8.250 nan 0.000 0.495 235 I N 1.753 122.360 120.570 0.061 0.000 2.342 235 I HA 0.086 4.254 4.170 -0.002 0.000 0.291 235 I C 0.083 176.274 176.117 0.123 0.000 1.010 235 I CA -0.722 60.636 61.300 0.096 0.000 1.308 235 I CB 1.832 39.899 38.000 0.111 0.000 1.400 235 I HN 0.193 nan 8.210 nan 0.000 0.488 236 E N 6.868 127.148 120.200 0.134 0.000 2.223 236 E HA 0.118 4.467 4.350 -0.002 0.000 0.282 236 E C -0.501 176.193 176.600 0.157 0.000 1.046 236 E CA -0.858 55.610 56.400 0.113 0.000 0.857 236 E CB 1.262 31.011 29.700 0.080 0.000 1.055 236 E HN 0.411 nan 8.360 nan 0.000 0.409 237 L N 5.396 126.660 121.223 0.068 0.000 2.515 237 L HA 0.225 4.564 4.340 -0.002 0.000 0.281 237 L C 0.830 177.552 176.870 -0.246 0.000 1.131 237 L CA 0.901 55.690 54.840 -0.085 0.000 0.905 237 L CB 0.045 42.069 42.059 -0.057 0.000 1.246 237 L HN 0.736 nan 8.230 nan 0.000 0.463 238 E N 3.891 123.790 120.200 -0.502 0.000 2.444 238 E HA 0.140 4.489 4.350 -0.002 0.000 0.191 238 E C -0.069 176.281 176.600 -0.417 0.000 1.041 238 E CA 0.029 56.222 56.400 -0.345 0.000 0.883 238 E CB 0.319 29.918 29.700 -0.168 0.000 1.024 238 E HN 0.559 nan 8.360 nan 0.000 0.470 239 V N -1.994 117.591 119.914 -0.549 0.000 3.156 239 V HA 0.610 4.728 4.120 -0.002 0.000 0.310 239 V C -1.041 174.894 176.094 -0.266 0.000 1.234 239 V CA -1.132 60.940 62.300 -0.381 0.000 1.065 239 V CB 2.223 33.789 31.823 -0.429 0.000 1.088 239 V HN 0.153 nan 8.190 nan 0.000 0.451 240 E N -0.173 119.914 120.200 -0.188 0.000 2.460 240 E HA 0.735 5.083 4.350 -0.002 0.000 0.277 240 E C 0.318 176.837 176.600 -0.135 0.000 1.010 240 E CA -0.519 55.786 56.400 -0.157 0.000 0.838 240 E CB 1.354 30.978 29.700 -0.127 0.000 1.448 240 E HN 2.113 nan 8.360 nan 0.000 0.462 241 G N 1.243 109.960 108.800 -0.139 0.000 2.566 241 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.280 241 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.280 241 G C 0.460 175.291 174.900 -0.115 0.000 1.225 241 G CA 0.503 45.532 45.100 -0.119 0.000 0.966 241 G HN 0.557 nan 8.290 nan 0.000 0.560 242 K N 0.844 121.194 120.400 -0.085 0.000 2.362 242 K HA 0.010 4.329 4.320 -0.002 0.000 0.200 242 K C 2.229 178.799 176.600 -0.051 0.000 1.046 242 K CA 1.202 57.449 56.287 -0.068 0.000 0.952 242 K CB -0.062 32.393 32.500 -0.074 0.000 0.753 242 K HN 0.587 nan 8.250 nan 0.000 0.466 243 E N 0.600 120.770 120.200 -0.050 0.000 2.347 243 E HA -0.107 4.241 4.350 -0.002 0.000 0.196 243 E C 1.805 178.437 176.600 0.053 0.000 1.008 243 E CA 0.403 56.800 56.400 -0.005 0.000 0.852 243 E CB 0.143 29.830 29.700 -0.021 0.000 0.783 243 E HN 0.055 nan 8.360 nan 0.000 0.505 244 V N 0.971 120.887 119.914 0.004 0.000 2.237 244 V HA -0.280 3.838 4.120 -0.002 0.000 0.245 244 V C 2.316 178.523 176.094 0.188 0.000 1.046 244 V CA 2.217 64.548 62.300 0.052 0.000 1.007 244 V CB -0.696 31.092 31.823 -0.059 0.000 0.638 244 V HN 0.317 nan 8.190 nan 0.000 0.445 245 T N 0.427 115.077 114.554 0.160 0.000 2.652 245 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 245 T C -0.088 174.701 174.700 0.149 0.000 1.039 245 T CA 2.098 64.294 62.100 0.159 0.000 1.153 245 T CB -1.264 67.671 68.868 0.111 0.000 0.863 245 T HN 0.456 nan 8.240 nan 0.000 0.428 246 P HA -0.023 nan 4.420 nan 0.000 0.216 246 P C 1.333 178.722 177.300 0.148 0.000 1.153 246 P CA 0.706 63.886 63.100 0.133 0.000 0.848 246 P CB -0.211 31.556 31.700 0.111 0.000 0.787 247 F N 0.590 120.568 119.950 0.046 0.000 2.065 247 F HA -0.225 4.300 4.527 -0.002 0.000 0.298 247 F C 2.010 177.845 175.800 0.058 0.000 1.112 247 F CA 1.700 59.726 58.000 0.043 0.000 1.212 247 F CB -0.961 38.055 39.000 0.028 0.000 0.975 247 F HN -0.265 nan 8.300 nan 0.000 0.476 248 L N -0.302 121.052 121.223 0.218 0.000 2.056 248 L HA -0.209 4.130 4.340 -0.002 0.000 0.207 248 L C 2.507 179.412 176.870 0.059 0.000 1.078 248 L CA 1.054 55.970 54.840 0.126 0.000 0.749 248 L CB -0.734 41.472 42.059 0.246 0.000 0.901 248 L HN 0.263 nan 8.230 nan 0.000 0.433 249 L N -0.243 121.048 121.223 0.113 0.000 2.017 249 L HA -0.232 4.106 4.340 -0.002 0.000 0.208 249 L C 2.606 179.519 176.870 0.072 0.000 1.073 249 L CA 1.486 56.420 54.840 0.158 0.000 0.745 249 L CB -0.475 41.707 42.059 0.205 0.000 0.894 249 L HN 0.199 nan 8.230 nan 0.000 0.432 250 K N -0.264 120.139 120.400 0.005 0.000 2.147 250 K HA -0.142 4.176 4.320 -0.002 0.000 0.205 250 K C 2.132 178.674 176.600 -0.097 0.000 1.049 250 K CA 0.891 57.155 56.287 -0.039 0.000 0.936 250 K CB -0.012 32.455 32.500 -0.056 0.000 0.722 250 K HN 0.150 nan 8.250 nan 0.000 0.446 251 K N 0.943 121.239 120.400 -0.174 0.000 2.097 251 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 251 K C 2.111 178.658 176.600 -0.089 0.000 1.050 251 K CA 1.010 57.187 56.287 -0.183 0.000 0.938 251 K CB -0.223 32.098 32.500 -0.299 0.000 0.718 251 K HN 0.195 nan 8.250 nan 0.000 0.442 252 L N 0.703 121.900 121.223 -0.042 0.000 2.056 252 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 252 L C 2.408 179.230 176.870 -0.081 0.000 1.078 252 L CA 0.739 55.558 54.840 -0.035 0.000 0.749 252 L CB -0.604 41.471 42.059 0.028 0.000 0.901 252 L HN -0.125 nan 8.230 nan 0.000 0.433 253 V N 0.079 119.952 119.914 -0.069 0.000 2.282 253 V HA -0.276 3.843 4.120 -0.002 0.000 0.249 253 V C 1.907 177.960 176.094 -0.069 0.000 1.057 253 V CA 1.939 64.192 62.300 -0.078 0.000 1.032 253 V CB -1.487 30.310 31.823 -0.044 0.000 0.645 253 V HN 0.620 nan 8.190 nan 0.000 0.447 257 N N 1.601 120.267 118.700 -0.057 0.000 2.699 257 N HA -0.146 4.593 4.740 -0.002 0.000 0.256 257 N C 1.309 176.790 175.510 -0.048 0.000 0.993 257 N CA 2.037 55.061 53.050 -0.044 0.000 0.759 257 N CB -1.485 36.980 38.487 -0.035 0.000 0.906 257 N HN 1.850 nan 8.380 nan 0.000 0.541 258 G N -0.967 107.797 108.800 -0.060 0.000 2.184 258 G HA2 -0.400 3.558 3.960 -0.002 0.000 0.264 258 G HA3 -0.400 3.558 3.960 -0.002 0.000 0.264 258 G C 1.197 176.049 174.900 -0.081 0.000 0.975 258 G CA 0.736 45.800 45.100 -0.060 0.000 0.642 258 G HN 0.615 nan 8.290 nan 0.000 0.536 259 R N 0.076 120.513 120.500 -0.104 0.000 2.070 259 R HA -0.089 4.249 4.340 -0.002 0.000 0.232 259 R C 3.058 179.238 176.300 -0.201 0.000 1.138 259 R CA 2.291 58.323 56.100 -0.114 0.000 0.936 259 R CB -0.904 29.326 30.300 -0.117 0.000 0.839 259 R HN 0.644 nan 8.270 nan 0.000 0.429 260 T N 0.469 114.801 114.554 -0.369 0.000 2.822 260 T HA -0.177 4.172 4.350 -0.002 0.000 0.270 260 T C 1.848 176.329 174.700 -0.365 0.000 1.064 260 T CA 1.227 62.878 62.100 -0.748 0.000 1.131 260 T CB -0.279 67.954 68.868 -1.059 0.000 0.858 260 T HN 0.109 nan 8.240 nan 0.000 0.483 261 L N 0.895 122.015 121.223 -0.172 0.000 2.023 261 L HA 0.081 4.419 4.340 -0.002 0.000 0.205 261 L C 2.272 179.096 176.870 -0.077 0.000 1.073 261 L CA 1.740 56.541 54.840 -0.064 0.000 0.745 261 L CB -0.604 41.430 42.059 -0.041 0.000 0.900 261 L HN -0.062 nan 8.230 nan 0.000 0.435 262 K N 0.552 120.904 120.400 -0.080 0.000 2.063 262 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 262 K C 2.175 178.623 176.600 -0.253 0.000 1.048 262 K CA 1.585 57.810 56.287 -0.103 0.000 0.928 262 K CB -1.333 31.187 32.500 0.034 0.000 0.713 262 K HN 0.488 nan 8.250 nan 0.000 0.442 263 A N 2.013 124.747 122.820 -0.144 0.000 1.902 263 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 263 A C 2.204 179.681 177.584 -0.180 0.000 1.181 263 A CA 1.838 53.790 52.037 -0.142 0.000 0.623 263 A CB -0.621 18.398 19.000 0.032 0.000 0.818 263 A HN 0.332 nan 8.150 nan 0.000 0.443 264 N N 0.356 118.999 118.700 -0.096 0.000 2.061 264 N HA -0.131 4.608 4.740 -0.002 0.000 0.193 264 N C 1.619 177.036 175.510 -0.155 0.000 1.030 264 N CA 1.757 54.726 53.050 -0.135 0.000 0.856 264 N CB -0.450 38.040 38.487 0.005 0.000 1.023 264 N HN 0.515 nan 8.380 nan 0.000 0.424 265 L N 0.018 121.147 121.223 -0.157 0.000 2.093 265 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 265 L C 2.436 179.180 176.870 -0.211 0.000 1.085 265 L CA 1.079 55.827 54.840 -0.153 0.000 0.755 265 L CB -0.463 41.520 42.059 -0.127 0.000 0.904 265 L HN 0.141 nan 8.230 nan 0.000 0.435 266 A N 0.875 123.479 122.820 -0.360 0.000 1.898 266 A HA -0.164 4.154 4.320 -0.002 0.000 0.216 266 A C 2.186 179.644 177.584 -0.209 0.000 1.181 266 A CA 1.760 53.548 52.037 -0.415 0.000 0.620 266 A CB -0.573 17.856 19.000 -0.952 0.000 0.819 266 A HN 0.432 nan 8.150 nan 0.000 0.442 267 L N -1.918 119.193 121.223 -0.187 0.000 2.109 267 L HA 0.093 4.432 4.340 -0.002 0.000 0.207 267 L C 2.137 178.948 176.870 -0.098 0.000 1.086 267 L CA 1.344 56.110 54.840 -0.123 0.000 0.760 267 L CB -0.900 41.071 42.059 -0.147 0.000 0.910 267 L HN 0.215 nan 8.230 nan 0.000 0.437 268 L N 0.063 121.223 121.223 -0.105 0.000 2.012 268 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 268 L C 2.917 179.753 176.870 -0.055 0.000 1.073 268 L CA 1.980 56.775 54.840 -0.075 0.000 0.748 268 L CB -0.540 41.467 42.059 -0.088 0.000 0.891 268 L HN 0.534 nan 8.230 nan 0.000 0.431 269 E N -0.184 119.980 120.200 -0.060 0.000 2.072 269 E HA -0.232 4.117 4.350 -0.002 0.000 0.191 269 E C 2.025 178.608 176.600 -0.028 0.000 0.985 269 E CA 1.091 57.472 56.400 -0.032 0.000 0.801 269 E CB 0.151 29.829 29.700 -0.037 0.000 0.750 269 E HN 0.349 nan 8.360 nan 0.000 0.452 270 E N 0.694 120.869 120.200 -0.042 0.000 2.106 270 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 270 E C 1.853 178.414 176.600 -0.066 0.000 0.984 270 E CA 0.777 57.154 56.400 -0.038 0.000 0.806 270 E CB -0.349 29.336 29.700 -0.025 0.000 0.750 270 E HN 0.306 nan 8.360 nan 0.000 0.458 271 N N 0.536 119.194 118.700 -0.069 0.000 2.120 271 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 271 N C 2.018 177.470 175.510 -0.097 0.000 1.024 271 N CA 0.848 53.844 53.050 -0.090 0.000 0.852 271 N CB -0.530 37.915 38.487 -0.070 0.000 1.003 271 N HN -0.005 nan 8.380 nan 0.000 0.424 272 V N 1.561 121.445 119.914 -0.051 0.000 2.332 272 V HA -0.241 3.877 4.120 -0.002 0.000 0.248 272 V C 2.103 178.170 176.094 -0.046 0.000 1.055 272 V CA 1.566 63.855 62.300 -0.019 0.000 1.038 272 V CB -0.417 31.447 31.823 0.068 0.000 0.651 272 V HN 0.346 nan 8.190 nan 0.000 0.450 273 K N -0.356 120.026 120.400 -0.031 0.000 2.026 273 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 273 K C 2.122 178.635 176.600 -0.145 0.000 1.048 273 K CA 1.573 57.841 56.287 -0.032 0.000 0.929 273 K CB -0.426 32.065 32.500 -0.014 0.000 0.713 273 K HN 0.297 nan 8.250 nan 0.000 0.439 274 L N 1.153 122.253 121.223 -0.206 0.000 2.056 274 L HA -0.078 4.260 4.340 -0.002 0.000 0.207 274 L C 2.226 178.893 176.870 -0.338 0.000 1.078 274 L CA 1.772 56.413 54.840 -0.331 0.000 0.749 274 L CB -0.730 41.057 42.059 -0.453 0.000 0.901 274 L HN 0.126 nan 8.230 nan 0.000 0.433 275 A N -0.401 122.231 122.820 -0.312 0.000 1.908 275 A HA -0.084 4.234 4.320 -0.002 0.000 0.218 275 A C 2.350 179.628 177.584 -0.510 0.000 1.181 275 A CA 1.606 53.438 52.037 -0.342 0.000 0.627 275 A CB -1.641 17.191 19.000 -0.280 0.000 0.818 275 A HN 0.542 nan 8.150 nan 0.000 0.445 276 G N -0.361 108.008 108.800 -0.719 0.000 2.459 276 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 276 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 276 G C 1.399 175.975 174.900 -0.540 0.000 1.183 276 G CA 1.035 45.389 45.100 -1.242 0.000 0.776 276 G HN 0.502 nan 8.290 nan 0.000 0.552 277 E N 0.403 120.426 120.200 -0.295 0.000 2.118 277 E HA -0.089 4.260 4.350 -0.002 0.000 0.195 277 E C 2.617 179.122 176.600 -0.157 0.000 0.992 277 E CA 0.641 56.947 56.400 -0.157 0.000 0.804 277 E CB -0.203 29.423 29.700 -0.123 0.000 0.741 277 E HN 0.549 nan 8.360 nan 0.000 0.458 278 I N 0.961 121.402 120.570 -0.215 0.000 2.252 278 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 278 I C 2.525 178.545 176.117 -0.162 0.000 1.102 278 I CA 1.014 62.209 61.300 -0.174 0.000 1.385 278 I CB -0.327 37.547 38.000 -0.210 0.000 1.064 278 I HN -0.008 nan 8.210 nan 0.000 0.414 279 A N 0.388 123.073 122.820 -0.225 0.000 1.902 279 A HA -0.138 4.180 4.320 -0.002 0.000 0.217 279 A C 2.439 179.972 177.584 -0.085 0.000 1.181 279 A CA 1.591 53.524 52.037 -0.174 0.000 0.623 279 A CB -0.909 17.940 19.000 -0.251 0.000 0.818 279 A HN 0.233 nan 8.150 nan 0.000 0.443 280 V N 0.026 119.893 119.914 -0.077 0.000 2.295 280 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 280 V C 2.453 178.545 176.094 -0.003 0.000 1.049 280 V CA 2.462 64.760 62.300 -0.003 0.000 1.024 280 V CB -0.608 31.228 31.823 0.022 0.000 0.648 280 V HN 0.557 nan 8.190 nan 0.000 0.447 281 K N -0.545 119.845 120.400 -0.018 0.000 2.155 281 K HA -0.077 4.241 4.320 -0.002 0.000 0.203 281 K C 2.021 178.625 176.600 0.006 0.000 1.052 281 K CA 0.850 57.136 56.287 -0.001 0.000 0.948 281 K CB -0.280 32.221 32.500 0.001 0.000 0.728 281 K HN 0.263 nan 8.250 nan 0.000 0.448 282 L N 1.908 123.127 121.223 -0.007 0.000 2.042 282 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 282 L C 1.851 178.739 176.870 0.030 0.000 1.076 282 L CA 1.862 56.713 54.840 0.017 0.000 0.749 282 L CB -0.223 41.832 42.059 -0.007 0.000 0.893 282 L HN -0.022 nan 8.230 nan 0.000 0.432 283 K N -0.027 120.384 120.400 0.019 0.000 2.103 283 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 283 K C 1.164 177.778 176.600 0.024 0.000 1.048 283 K CA 0.968 57.270 56.287 0.024 0.000 0.930 283 K CB -0.189 32.325 32.500 0.024 0.000 0.716 283 K HN 0.444 nan 8.250 nan 0.000 0.444 284 R N 0.000 120.513 120.500 0.022 0.000 2.786 284 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 284 R CA 0.000 56.113 56.100 0.021 0.000 0.921 284 R CB 0.000 30.312 30.300 0.020 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535