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 1iss_1_A DATA FIRST_RESID 36 DATA SEQUENCE RSVARMDGDV IIGALFSVHH QPPAEKVPER KcGEIREQYG IQRVEAMFHT DATA SEQUENCE LDKINADPVL LPNITLGSEI RDScWHSSVA LEQSIEFIRD SLIXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKP IAGVIGPGSS SVAIQVQNLL QLFDIPQIAY DATA SEQUENCE SATSIDLSDK TLYKYFLRVV PSDTLQARAM LDIVKRYNWT YVSAVHTEGN DATA SEQUENCE YGESGMDAFK ELAAQEGLCI AHSDKIYSNA GEKSFDRLLR KLRERLPKAR DATA SEQUENCE VVVCFCEGMT VRGLLSAMRR LGVVGEFSLI GSDGWADRDE VIEGYEVEAN DATA SEQUENCE GGITIKLQSP EVRSFDDYFL KLRLDTNTRN PWFPEFWQHR FQcRLPGHLL DATA SEQUENCE ENPNFKKVcT GNESLEENYV QDSKMGFVIN AIYAMAHGLQ NMHHALcPGH DATA SEQUENCE VGLcDAMKPI DGRKLLDFLI KSSFVGVSGE EVWFDEKGDA PGRYDIMNLQ DATA SEQUENCE YTEANRYDYV HVGTWHEGVL NIDDYKI 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.343 176.300 0.071 0.000 0.893 36 R CA 0.000 56.132 56.100 0.053 0.000 0.921 36 R CB 0.000 30.327 30.300 0.045 0.000 0.687 37 S N 1.329 117.081 115.700 0.086 0.000 2.540 37 S HA 0.137 4.607 4.470 0.000 0.000 0.272 37 S C 0.048 174.650 174.600 0.002 0.000 1.357 37 S CA -0.258 57.926 58.200 -0.026 0.000 1.011 37 S CB 0.835 63.917 63.200 -0.196 0.000 0.852 37 S HN 0.381 nan 8.310 nan 0.000 0.535 38 V N 0.764 120.575 119.914 -0.171 0.000 2.697 38 V HA 0.567 4.687 4.120 0.000 0.000 0.300 38 V C 0.108 176.120 176.094 -0.137 0.000 1.115 38 V CA -0.879 61.386 62.300 -0.059 0.000 0.912 38 V CB 1.375 33.199 31.823 0.002 0.000 1.024 38 V HN 1.163 nan 8.190 nan 0.000 0.431 39 A N 5.193 128.001 122.820 -0.020 0.000 2.462 39 A HA 0.817 5.137 4.320 0.000 0.000 0.243 39 A C 0.130 177.857 177.584 0.239 0.000 1.076 39 A CA 0.067 52.206 52.037 0.169 0.000 0.773 39 A CB 0.456 19.802 19.000 0.576 0.000 1.010 39 A HN 0.855 nan 8.150 nan 0.000 0.493 40 R N 1.154 121.787 120.500 0.221 0.000 2.604 40 R HA 0.540 4.880 4.340 0.000 0.000 0.261 40 R C -1.552 174.817 176.300 0.116 0.000 1.080 40 R CA -0.444 55.761 56.100 0.175 0.000 0.917 40 R CB 1.540 31.890 30.300 0.084 0.000 1.252 40 R HN 0.922 nan 8.270 nan 0.000 0.456 41 M N 2.577 122.254 119.600 0.127 0.000 2.518 41 M HA 0.381 4.861 4.480 0.000 0.000 0.300 41 M C -1.593 174.731 176.300 0.041 0.000 1.175 41 M CA -0.580 54.744 55.300 0.041 0.000 0.890 41 M CB 2.208 34.852 32.600 0.073 0.000 1.710 41 M HN 0.620 nan 8.290 nan 0.000 0.453 42 D N 1.859 122.262 120.400 0.005 0.000 2.294 42 D HA 0.855 5.495 4.640 0.000 0.000 0.250 42 D C -0.388 175.915 176.300 0.004 0.000 1.058 42 D CA 0.391 54.396 54.000 0.007 0.000 0.950 42 D CB 1.746 42.543 40.800 -0.005 0.000 1.158 42 D HN 0.872 nan 8.370 nan 0.000 0.453 43 G N 0.862 109.665 108.800 0.005 0.000 2.428 43 G HA2 0.096 4.056 3.960 0.000 0.000 0.304 43 G HA3 0.096 4.056 3.960 0.000 0.000 0.304 43 G C -0.236 174.662 174.900 -0.003 0.000 1.303 43 G CA -0.448 44.651 45.100 -0.002 0.000 0.825 43 G HN 0.423 nan 8.290 nan 0.000 0.484 44 D N -1.198 119.196 120.400 -0.009 0.000 2.213 44 D HA 0.084 4.724 4.640 0.000 0.000 0.205 44 D C 0.724 177.018 176.300 -0.010 0.000 0.961 44 D CA 1.287 55.281 54.000 -0.009 0.000 0.853 44 D CB 0.785 41.578 40.800 -0.012 0.000 0.967 44 D HN 0.107 nan 8.370 nan 0.000 0.496 45 V N 2.569 122.475 119.914 -0.014 0.000 2.483 45 V HA 0.229 4.349 4.120 0.000 0.000 0.297 45 V C -0.341 175.746 176.094 -0.012 0.000 1.027 45 V CA -0.769 61.521 62.300 -0.017 0.000 0.855 45 V CB 2.590 34.396 31.823 -0.028 0.000 0.995 45 V HN -0.077 nan 8.190 nan 0.000 0.424 46 I N 5.722 126.287 120.570 -0.008 0.000 2.321 46 I HA 0.454 4.624 4.170 0.000 0.000 0.291 46 I C 0.090 176.194 176.117 -0.022 0.000 0.998 46 I CA -0.448 60.854 61.300 0.004 0.000 1.227 46 I CB 1.384 39.401 38.000 0.028 0.000 1.368 46 I HN 0.435 nan 8.210 nan 0.000 0.466 47 I N 5.059 125.617 120.570 -0.019 0.000 2.353 47 I HA 0.409 4.579 4.170 0.000 0.000 0.293 47 I C 0.951 177.020 176.117 -0.081 0.000 0.992 47 I CA -0.396 60.865 61.300 -0.064 0.000 1.268 47 I CB 1.690 39.660 38.000 -0.049 0.000 1.387 47 I HN 0.612 nan 8.210 nan 0.000 0.478 48 G N 4.088 112.752 108.800 -0.227 0.000 2.451 48 G HA2 0.720 4.680 3.960 0.000 0.000 0.303 48 G HA3 0.720 4.680 3.960 0.000 0.000 0.303 48 G C -0.976 173.763 174.900 -0.269 0.000 1.166 48 G CA -0.373 44.520 45.100 -0.346 0.000 0.884 48 G HN 0.815 nan 8.290 nan 0.000 0.514 49 A N 0.702 123.447 122.820 -0.125 0.000 2.517 49 A HA 0.612 4.932 4.320 0.000 0.000 0.297 49 A C -0.832 176.573 177.584 -0.299 0.000 1.050 49 A CA -0.548 51.271 52.037 -0.363 0.000 0.694 49 A CB 1.121 19.724 19.000 -0.662 0.000 1.277 49 A HN 0.655 nan 8.150 nan 0.000 0.400 50 L N 3.118 124.123 121.223 -0.364 0.000 2.599 50 L HA 0.388 4.728 4.340 0.000 0.000 0.241 50 L C -1.174 175.649 176.870 -0.079 0.000 1.207 50 L CA -0.208 54.550 54.840 -0.137 0.000 0.987 50 L CB -0.278 41.787 42.059 0.010 0.000 1.318 50 L HN 0.614 nan 8.230 nan 0.000 0.458 51 F N -0.217 119.791 119.950 0.097 0.000 2.370 51 F HA 0.190 4.717 4.527 0.000 0.000 0.319 51 F C 1.274 177.123 175.800 0.082 0.000 1.129 51 F CA -0.950 57.101 58.000 0.084 0.000 1.109 51 F CB 1.225 40.220 39.000 -0.007 0.000 1.262 51 F HN 0.051 nan 8.300 nan 0.000 0.534 52 S N 1.234 117.162 115.700 0.381 0.000 3.483 52 S HA 0.268 4.738 4.470 0.000 0.000 0.274 52 S C 0.901 175.551 174.600 0.083 0.000 1.289 52 S CA -0.582 57.788 58.200 0.284 0.000 0.938 52 S CB -0.583 62.921 63.200 0.506 0.000 1.453 52 S HN 0.434 nan 8.310 nan 0.000 0.494 53 V N 3.820 123.726 119.914 -0.012 0.000 2.295 53 V HA -0.055 4.065 4.120 0.000 0.000 0.246 53 V C 0.922 176.938 176.094 -0.130 0.000 1.049 53 V CA 1.579 63.766 62.300 -0.188 0.000 1.024 53 V CB -0.877 30.650 31.823 -0.493 0.000 0.648 53 V HN 0.748 nan 8.190 nan 0.000 0.447 54 H N -2.732 116.247 119.070 -0.153 0.000 2.754 54 H HA 0.614 5.170 4.556 0.000 0.000 0.352 54 H C -0.265 175.008 175.328 -0.091 0.000 1.213 54 H CA -1.133 54.862 56.048 -0.089 0.000 1.244 54 H CB 0.353 30.107 29.762 -0.014 0.000 1.843 54 H HN 0.224 nan 8.280 nan 0.000 0.587 55 H N -0.356 118.765 119.070 0.086 0.000 2.581 55 H HA 0.130 4.686 4.556 0.000 0.000 0.369 55 H C 0.160 175.555 175.328 0.110 0.000 1.351 55 H CA -0.330 55.741 56.048 0.039 0.000 1.434 55 H CB 0.632 30.376 29.762 -0.030 0.000 1.558 55 H HN 0.555 nan 8.280 nan 0.000 0.608 56 Q N 0.932 120.883 119.800 0.252 0.000 2.443 56 Q HA 0.300 4.640 4.340 0.000 0.000 0.232 56 Q C -2.515 173.583 176.000 0.164 0.000 1.026 56 Q CA -1.950 54.002 55.803 0.247 0.000 0.924 56 Q CB 0.051 28.997 28.738 0.347 0.000 1.256 56 Q HN 0.298 nan 8.270 nan 0.000 0.519 57 P HA 0.158 nan 4.420 nan 0.000 0.271 57 P C -2.356 174.967 177.300 0.039 0.000 1.218 57 P CA -0.829 62.280 63.100 0.015 0.000 0.780 57 P CB 0.095 31.735 31.700 -0.099 0.000 0.901 58 P HA -0.028 nan 4.420 nan 0.000 0.280 58 P C 0.669 177.988 177.300 0.033 0.000 1.278 58 P CA -0.033 63.087 63.100 0.033 0.000 0.787 58 P CB 0.208 31.918 31.700 0.018 0.000 1.163 59 A N 1.096 123.937 122.820 0.035 0.000 1.849 59 A HA -0.216 4.104 4.320 0.000 0.000 0.217 59 A C 1.760 179.359 177.584 0.024 0.000 1.202 59 A CA 2.102 54.161 52.037 0.038 0.000 0.629 59 A CB -1.398 17.620 19.000 0.030 0.000 0.834 59 A HN 0.685 nan 8.150 nan 0.000 0.447 60 E N -0.599 119.609 120.200 0.013 0.000 2.481 60 E HA -0.055 4.295 4.350 0.000 0.000 0.195 60 E C 0.771 177.370 176.600 -0.002 0.000 1.047 60 E CA 0.608 57.012 56.400 0.007 0.000 0.867 60 E CB -0.162 29.541 29.700 0.005 0.000 0.858 60 E HN 0.391 nan 8.360 nan 0.000 0.513 61 K N 1.036 121.432 120.400 -0.006 0.000 2.444 61 K HA 0.140 4.460 4.320 0.000 0.000 0.193 61 K C 1.842 178.417 176.600 -0.042 0.000 1.024 61 K CA 0.098 56.375 56.287 -0.017 0.000 1.077 61 K CB 0.141 32.634 32.500 -0.011 0.000 0.833 61 K HN 0.039 nan 8.250 nan 0.000 0.517 62 V N 1.772 121.655 119.914 -0.052 0.000 2.469 62 V HA -0.180 3.940 4.120 0.000 0.000 0.251 62 V C -0.802 175.248 176.094 -0.074 0.000 1.064 62 V CA 1.696 63.932 62.300 -0.106 0.000 1.066 62 V CB -1.207 30.575 31.823 -0.069 0.000 0.667 62 V HN 0.193 nan 8.190 nan 0.000 0.461 63 P HA -0.142 nan 4.420 nan 0.000 0.213 63 P C 1.489 178.776 177.300 -0.021 0.000 1.170 63 P CA 1.335 64.424 63.100 -0.018 0.000 0.889 63 P CB -0.124 31.572 31.700 -0.006 0.000 0.782 64 E N -0.518 119.670 120.200 -0.020 0.000 2.516 64 E HA -0.009 4.341 4.350 0.000 0.000 0.199 64 E C 0.232 176.818 176.600 -0.025 0.000 1.069 64 E CA -0.004 56.386 56.400 -0.016 0.000 0.876 64 E CB -0.517 29.177 29.700 -0.010 0.000 0.843 64 E HN 0.050 nan 8.360 nan 0.000 0.530 65 R N 0.652 121.126 120.500 -0.043 0.000 3.641 65 R HA -0.170 4.170 4.340 0.000 0.000 0.286 65 R C -0.494 175.780 176.300 -0.045 0.000 1.153 65 R CA 0.672 56.736 56.100 -0.059 0.000 0.775 65 R CB -1.594 28.679 30.300 -0.045 0.000 1.215 65 R HN 0.190 nan 8.270 nan 0.000 0.474 66 K N 0.909 121.289 120.400 -0.033 0.000 2.276 66 K HA 0.221 4.541 4.320 0.000 0.000 0.285 66 K C 0.423 177.017 176.600 -0.009 0.000 1.062 66 K CA -0.506 55.770 56.287 -0.017 0.000 0.918 66 K CB 0.661 33.158 32.500 -0.004 0.000 1.055 66 K HN 0.173 nan 8.250 nan 0.000 0.477 67 c N 2.440 121.038 118.600 -0.004 0.000 2.705 67 c HA 0.483 5.053 4.570 0.000 0.000 0.311 67 c C 1.415 175.556 174.090 0.085 0.000 1.576 67 c CA -0.716 55.636 56.329 0.040 0.000 2.161 67 c CB 0.265 42.797 42.510 0.036 0.000 2.032 67 c HN 1.006 nan 8.230 nan 0.000 0.616 68 G N -0.609 108.281 108.800 0.150 0.000 2.702 68 G HA2 0.529 4.489 3.960 0.000 0.000 0.254 68 G HA3 0.529 4.489 3.960 0.000 0.000 0.254 68 G C -0.659 174.355 174.900 0.191 0.000 1.380 68 G CA -0.422 44.765 45.100 0.145 0.000 1.042 68 G HN 0.885 nan 8.290 nan 0.000 0.557 69 E N -0.784 119.473 120.200 0.095 0.000 2.418 69 E HA 0.188 4.538 4.350 0.000 0.000 0.261 69 E C 0.299 176.864 176.600 -0.059 0.000 1.070 69 E CA -0.534 55.873 56.400 0.011 0.000 0.931 69 E CB 1.290 30.929 29.700 -0.101 0.000 0.954 69 E HN 0.402 nan 8.360 nan 0.000 0.439 70 I N 0.952 121.333 120.570 -0.315 0.000 3.292 70 I HA -0.046 4.124 4.170 0.000 0.000 0.279 70 I C -0.071 175.850 176.117 -0.325 0.000 1.268 70 I CA 0.146 61.112 61.300 -0.556 0.000 1.342 70 I CB 0.300 38.022 38.000 -0.464 0.000 1.366 70 I HN 0.597 nan 8.210 nan 0.000 0.615 71 R N 4.378 124.684 120.500 -0.323 0.000 2.621 71 R HA 0.228 4.568 4.340 0.000 0.000 0.284 71 R C -0.137 176.005 176.300 -0.263 0.000 0.998 71 R CA -0.659 55.299 56.100 -0.236 0.000 0.895 71 R CB 1.850 31.955 30.300 -0.324 0.000 1.195 71 R HN 0.673 nan 8.270 nan 0.000 0.450 72 E N 1.972 122.064 120.200 -0.180 0.000 2.038 72 E HA -0.153 4.197 4.350 0.000 0.000 0.190 72 E C 0.613 177.098 176.600 -0.192 0.000 0.967 72 E CA 0.961 57.207 56.400 -0.257 0.000 0.816 72 E CB 0.314 30.012 29.700 -0.004 0.000 0.784 72 E HN 0.572 nan 8.360 nan 0.000 0.456 73 Q N 0.237 119.975 119.800 -0.103 0.000 1.914 73 Q HA -0.231 4.109 4.340 0.000 0.000 0.222 73 Q C 1.808 177.832 176.000 0.040 0.000 1.031 73 Q CA 2.291 58.074 55.803 -0.033 0.000 0.886 73 Q CB -0.921 27.828 28.738 0.018 0.000 0.982 73 Q HN 0.395 nan 8.270 nan 0.000 0.417 74 Y N 0.043 120.209 120.300 -0.224 0.000 2.529 74 Y HA 0.288 4.838 4.550 -0.000 0.000 0.290 74 Y C 1.511 177.299 175.900 -0.187 0.000 1.177 74 Y CA 0.232 58.220 58.100 -0.186 0.000 1.305 74 Y CB -0.403 37.947 38.460 -0.184 0.000 1.047 74 Y HN 0.279 nan 8.280 nan 0.000 0.522 75 G N -0.707 108.030 108.800 -0.105 0.000 2.542 75 G HA2 0.098 4.058 3.960 0.000 0.000 0.208 75 G HA3 0.098 4.058 3.960 0.000 0.000 0.208 75 G C 1.255 176.011 174.900 -0.240 0.000 1.976 75 G CA -0.019 44.972 45.100 -0.182 0.000 0.722 75 G HN -0.042 nan 8.290 nan 0.000 0.798 76 I N 1.305 121.696 120.570 -0.298 0.000 2.229 76 I HA -0.258 3.912 4.170 0.000 0.000 0.250 76 I C 2.661 178.734 176.117 -0.074 0.000 1.096 76 I CA 1.570 62.756 61.300 -0.190 0.000 1.358 76 I CB -1.040 36.676 38.000 -0.472 0.000 1.047 76 I HN 0.397 nan 8.210 nan 0.000 0.422 77 Q N -0.348 119.325 119.800 -0.212 0.000 2.167 77 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 77 Q C 2.408 178.275 176.000 -0.220 0.000 0.970 77 Q CA 0.891 56.572 55.803 -0.204 0.000 0.855 77 Q CB 0.132 28.661 28.738 -0.347 0.000 0.911 77 Q HN 0.383 nan 8.270 nan 0.000 0.438 78 R N -0.311 119.935 120.500 -0.425 0.000 2.070 78 R HA -0.100 4.240 4.340 0.000 0.000 0.232 78 R C 2.288 178.145 176.300 -0.738 0.000 1.138 78 R CA 1.058 56.648 56.100 -0.849 0.000 0.936 78 R CB -1.099 28.502 30.300 -1.166 0.000 0.839 78 R HN 0.168 nan 8.270 nan 0.000 0.429 79 V N 1.940 121.643 119.914 -0.352 0.000 2.219 79 V HA -0.246 3.874 4.120 0.000 0.000 0.248 79 V C 2.419 178.390 176.094 -0.206 0.000 1.053 79 V CA 1.930 64.177 62.300 -0.088 0.000 1.009 79 V CB -0.453 31.427 31.823 0.095 0.000 0.636 79 V HN 0.254 nan 8.190 nan 0.000 0.445 80 E N -0.031 120.214 120.200 0.075 0.000 2.187 80 E HA -0.249 4.101 4.350 0.000 0.000 0.199 80 E C 2.255 179.123 176.600 0.448 0.000 1.004 80 E CA 1.619 58.235 56.400 0.361 0.000 0.813 80 E CB -0.712 29.330 29.700 0.569 0.000 0.736 80 E HN 0.607 nan 8.360 nan 0.000 0.468 81 A N 0.691 123.740 122.820 0.381 0.000 1.865 81 A HA -0.240 4.080 4.320 0.000 0.000 0.217 81 A C 2.242 179.924 177.584 0.165 0.000 1.191 81 A CA 2.070 54.339 52.037 0.386 0.000 0.623 81 A CB -0.580 18.366 19.000 -0.091 0.000 0.826 81 A HN 0.274 nan 8.150 nan 0.000 0.444 82 M N -0.551 119.049 119.600 0.001 0.000 2.800 82 M HA -0.222 4.258 4.480 0.000 0.000 0.271 82 M C 1.881 178.236 176.300 0.091 0.000 1.059 82 M CA 2.259 57.568 55.300 0.016 0.000 1.071 82 M CB -1.014 31.563 32.600 -0.037 0.000 1.227 82 M HN 0.470 nan 8.290 nan 0.000 0.505 83 F N -1.257 118.788 119.950 0.158 0.000 2.050 83 F HA -0.447 4.080 4.527 0.000 0.000 0.294 83 F C 2.484 178.258 175.800 -0.044 0.000 1.113 83 F CA 1.731 59.782 58.000 0.085 0.000 1.225 83 F CB -1.256 37.842 39.000 0.164 0.000 0.953 83 F HN 0.484 nan 8.300 nan 0.000 0.501 84 H N 0.012 119.092 119.070 0.015 0.000 2.257 84 H HA -0.198 4.358 4.556 0.000 0.000 0.292 84 H C 2.245 177.473 175.328 -0.167 0.000 1.075 84 H CA 2.801 58.649 56.048 -0.334 0.000 1.212 84 H CB -0.910 28.594 29.762 -0.429 0.000 1.354 84 H HN 0.072 nan 8.280 nan 0.000 0.497 85 T N 0.822 115.315 114.554 -0.102 0.000 2.649 85 T HA -0.229 4.121 4.350 0.000 0.000 0.268 85 T C 2.272 176.800 174.700 -0.288 0.000 1.036 85 T CA 1.850 63.790 62.100 -0.267 0.000 1.157 85 T CB -0.516 68.206 68.868 -0.244 0.000 0.861 85 T HN 0.236 nan 8.240 nan 0.000 0.445 86 L N 0.593 121.731 121.223 -0.142 0.000 2.042 86 L HA -0.142 4.198 4.340 0.000 0.000 0.210 86 L C 2.592 179.390 176.870 -0.121 0.000 1.076 86 L CA 1.336 56.123 54.840 -0.089 0.000 0.749 86 L CB -0.560 41.516 42.059 0.029 0.000 0.893 86 L HN 0.205 nan 8.230 nan 0.000 0.432 87 D N 0.095 120.398 120.400 -0.162 0.000 2.104 87 D HA -0.201 4.439 4.640 0.000 0.000 0.194 87 D C 2.193 178.371 176.300 -0.203 0.000 0.994 87 D CA 1.282 55.174 54.000 -0.179 0.000 0.830 87 D CB -0.049 40.616 40.800 -0.225 0.000 0.959 87 D HN 0.240 nan 8.370 nan 0.000 0.452 88 K N 0.130 120.343 120.400 -0.313 0.000 2.057 88 K HA -0.059 4.261 4.320 0.000 0.000 0.207 88 K C 2.317 178.867 176.600 -0.084 0.000 1.049 88 K CA 0.594 56.750 56.287 -0.218 0.000 0.931 88 K CB -0.031 32.303 32.500 -0.276 0.000 0.714 88 K HN 0.133 nan 8.250 nan 0.000 0.440 89 I N 1.419 121.941 120.570 -0.081 0.000 2.142 89 I HA -0.311 3.859 4.170 0.000 0.000 0.240 89 I C 1.845 177.944 176.117 -0.030 0.000 1.078 89 I CA 1.026 62.330 61.300 0.006 0.000 1.343 89 I CB -0.416 37.582 38.000 -0.003 0.000 1.046 89 I HN 0.221 nan 8.210 nan 0.000 0.405 90 N N 1.286 119.953 118.700 -0.054 0.000 2.137 90 N HA -0.179 4.561 4.740 0.000 0.000 0.190 90 N C 1.802 177.286 175.510 -0.043 0.000 1.017 90 N CA 1.770 54.790 53.050 -0.049 0.000 0.859 90 N CB -0.334 38.122 38.487 -0.051 0.000 1.002 90 N HN 0.384 nan 8.380 nan 0.000 0.428 91 A N 0.629 123.421 122.820 -0.047 0.000 2.066 91 A HA -0.076 4.244 4.320 0.000 0.000 0.218 91 A C 0.977 178.548 177.584 -0.022 0.000 1.157 91 A CA 0.177 52.193 52.037 -0.036 0.000 0.670 91 A CB -0.212 18.762 19.000 -0.043 0.000 0.804 91 A HN 0.188 nan 8.150 nan 0.000 0.453 92 D N 0.176 120.567 120.400 -0.016 0.000 2.443 92 D HA 0.056 4.696 4.640 0.000 0.000 0.239 92 D C -1.521 174.772 176.300 -0.012 0.000 1.136 92 D CA -0.775 53.221 54.000 -0.006 0.000 0.879 92 D CB 1.195 41.997 40.800 0.003 0.000 1.195 92 D HN 0.165 nan 8.370 nan 0.000 0.443 93 P HA 0.029 nan 4.420 nan 0.000 0.259 93 P C 1.186 178.486 177.300 0.000 0.000 1.233 93 P CA 0.008 63.106 63.100 -0.004 0.000 0.827 93 P CB 0.819 32.520 31.700 0.002 0.000 1.154 94 V N -0.028 119.887 119.914 0.002 0.000 2.492 94 V HA 0.035 4.155 4.120 0.000 0.000 0.241 94 V C 1.334 177.433 176.094 0.008 0.000 1.041 94 V CA 0.494 62.803 62.300 0.015 0.000 1.057 94 V CB -0.453 31.382 31.823 0.021 0.000 0.711 94 V HN 0.029 nan 8.190 nan 0.000 0.468 95 L N 0.842 122.046 121.223 -0.032 0.000 2.371 95 L HA 0.415 4.755 4.340 0.000 0.000 0.272 95 L C 0.090 176.911 176.870 -0.083 0.000 1.124 95 L CA -0.315 54.474 54.840 -0.085 0.000 0.816 95 L CB 0.241 42.201 42.059 -0.165 0.000 1.129 95 L HN 0.236 nan 8.230 nan 0.000 0.448 96 L N 6.983 128.139 121.223 -0.111 0.000 3.875 96 L HA -0.291 4.049 4.340 0.000 0.000 0.525 96 L C -1.423 175.384 176.870 -0.105 0.000 1.053 96 L CA -0.508 54.249 54.840 -0.138 0.000 0.776 96 L CB -0.781 41.194 42.059 -0.139 0.000 1.082 96 L HN 0.685 nan 8.230 nan 0.000 0.732 97 P HA -0.182 nan 4.420 nan 0.000 0.203 97 P C 0.371 177.638 177.300 -0.055 0.000 1.087 97 P CA 1.586 64.651 63.100 -0.057 0.000 0.952 97 P CB 0.126 31.801 31.700 -0.043 0.000 0.758 98 N N -0.863 117.801 118.700 -0.060 0.000 2.714 98 N HA 0.277 5.017 4.740 0.000 0.000 0.298 98 N C -0.647 174.835 175.510 -0.047 0.000 1.298 98 N CA 0.120 53.147 53.050 -0.038 0.000 1.007 98 N CB -0.455 38.024 38.487 -0.012 0.000 1.318 98 N HN 0.143 nan 8.380 nan 0.000 0.516 99 I N 0.768 121.297 120.570 -0.068 0.000 2.714 99 I HA 0.096 4.266 4.170 0.000 0.000 0.276 99 I C 0.161 176.246 176.117 -0.054 0.000 1.196 99 I CA -0.714 60.548 61.300 -0.064 0.000 1.068 99 I CB 0.751 38.690 38.000 -0.102 0.000 1.291 99 I HN 0.113 nan 8.210 nan 0.000 0.530 100 T N 3.015 117.547 114.554 -0.037 0.000 2.939 100 T HA 0.193 4.543 4.350 0.000 0.000 0.312 100 T C -0.168 174.514 174.700 -0.030 0.000 1.064 100 T CA 0.035 62.116 62.100 -0.032 0.000 1.136 100 T CB 1.143 69.997 68.868 -0.024 0.000 1.035 100 T HN 0.326 nan 8.240 nan 0.000 0.538 101 L N 2.939 124.146 121.223 -0.028 0.000 2.313 101 L HA 0.659 4.999 4.340 0.000 0.000 0.283 101 L C 0.864 177.734 176.870 0.001 0.000 1.013 101 L CA -0.779 54.049 54.840 -0.020 0.000 0.816 101 L CB 1.498 43.540 42.059 -0.029 0.000 1.236 101 L HN 1.055 nan 8.230 nan 0.000 0.419 102 G N 1.474 110.281 108.800 0.012 0.000 2.735 102 G HA2 0.768 4.728 3.960 0.000 0.000 0.301 102 G HA3 0.768 4.728 3.960 0.000 0.000 0.301 102 G C -1.105 173.832 174.900 0.063 0.000 1.279 102 G CA -0.367 44.756 45.100 0.039 0.000 1.019 102 G HN 0.588 nan 8.290 nan 0.000 0.497 103 S N -1.475 114.289 115.700 0.107 0.000 2.565 103 S HA 0.613 5.083 4.470 0.000 0.000 0.269 103 S C -1.421 173.285 174.600 0.176 0.000 1.153 103 S CA -0.856 57.421 58.200 0.129 0.000 0.835 103 S CB 2.407 65.698 63.200 0.152 0.000 1.122 103 S HN 0.645 nan 8.310 nan 0.000 0.462 104 E N 1.188 121.501 120.200 0.189 0.000 2.235 104 E HA 0.483 4.833 4.350 0.000 0.000 0.252 104 E C -1.351 175.425 176.600 0.293 0.000 0.886 104 E CA -0.528 56.023 56.400 0.251 0.000 0.767 104 E CB 0.927 30.815 29.700 0.313 0.000 1.205 104 E HN 0.651 nan 8.360 nan 0.000 0.421 105 I N 4.582 125.311 120.570 0.264 0.000 2.312 105 I HA 0.357 4.527 4.170 0.000 0.000 0.290 105 I C 0.121 176.423 176.117 0.308 0.000 1.008 105 I CA -0.395 61.050 61.300 0.241 0.000 1.226 105 I CB 0.990 39.162 38.000 0.287 0.000 1.371 105 I HN 0.312 nan 8.210 nan 0.000 0.468 106 R N 3.308 123.934 120.500 0.210 0.000 2.732 106 R HA 0.310 4.650 4.340 0.000 0.000 0.278 106 R C -0.779 175.614 176.300 0.155 0.000 0.976 106 R CA -0.933 55.275 56.100 0.180 0.000 0.963 106 R CB 1.652 31.923 30.300 -0.048 0.000 1.150 106 R HN 0.435 nan 8.270 nan 0.000 0.478 107 D N 0.228 120.732 120.400 0.172 0.000 2.351 107 D HA 0.003 4.643 4.640 0.000 0.000 0.251 107 D C 0.601 176.948 176.300 0.079 0.000 1.137 107 D CA 0.205 54.249 54.000 0.073 0.000 0.879 107 D CB 1.217 42.044 40.800 0.045 0.000 1.181 107 D HN 0.517 nan 8.370 nan 0.000 0.448 108 S N 1.545 117.305 115.700 0.100 0.000 2.492 108 S HA -0.020 4.450 4.470 0.000 0.000 0.218 108 S C 1.326 176.010 174.600 0.140 0.000 1.016 108 S CA 0.178 58.441 58.200 0.105 0.000 0.916 108 S CB -0.495 62.765 63.200 0.099 0.000 0.791 108 S HN 0.679 nan 8.310 nan 0.000 0.513 109 c N 1.506 120.207 118.600 0.168 0.000 4.274 109 c HA -0.151 4.419 4.570 0.000 0.000 0.297 109 c C 0.754 175.043 174.090 0.332 0.000 1.446 109 c CA 0.442 56.895 56.329 0.206 0.000 2.016 109 c CB -3.074 39.521 42.510 0.142 0.000 1.273 109 c HN 0.880 nan 8.230 nan 0.000 0.782 110 W N -0.110 121.245 121.300 0.091 0.000 6.914 110 W HA -0.213 4.447 4.660 0.000 0.000 0.401 110 W C 0.222 176.816 176.519 0.125 0.000 1.503 110 W CA 2.068 59.469 57.345 0.093 0.000 1.126 110 W CB -1.038 28.462 29.460 0.067 0.000 2.668 110 W HN 0.840 nan 8.180 nan 0.000 1.631 111 H N -0.018 119.105 119.070 0.089 0.000 2.856 111 H HA 0.145 4.701 4.556 0.000 0.000 0.355 111 H C 1.289 176.621 175.328 0.007 0.000 1.079 111 H CA 0.619 56.704 56.048 0.060 0.000 1.240 111 H CB 1.685 31.507 29.762 0.101 0.000 1.701 111 H HN -0.095 nan 8.280 nan 0.000 0.527 112 S N 2.772 118.454 115.700 -0.029 0.000 2.380 112 S HA -0.208 4.262 4.470 0.000 0.000 0.229 112 S C 1.684 176.387 174.600 0.172 0.000 1.043 112 S CA 2.012 60.236 58.200 0.041 0.000 1.038 112 S CB -0.198 62.984 63.200 -0.031 0.000 0.872 112 S HN 0.500 nan 8.310 nan 0.000 0.456 113 S N 1.060 116.986 115.700 0.377 0.000 2.356 113 S HA -0.035 4.435 4.470 0.000 0.000 0.223 113 S C 1.982 176.643 174.600 0.103 0.000 1.032 113 S CA 1.415 59.732 58.200 0.196 0.000 1.005 113 S CB -0.640 62.632 63.200 0.118 0.000 0.867 113 S HN 0.470 nan 8.310 nan 0.000 0.449 114 V N 1.956 121.930 119.914 0.100 0.000 2.323 114 V HA -0.122 3.998 4.120 0.000 0.000 0.244 114 V C 2.651 178.781 176.094 0.060 0.000 1.041 114 V CA 1.499 63.832 62.300 0.055 0.000 1.025 114 V CB -1.275 30.578 31.823 0.050 0.000 0.656 114 V HN 0.522 nan 8.190 nan 0.000 0.451 115 A N -0.093 122.775 122.820 0.079 0.000 1.958 115 A HA -0.232 4.088 4.320 0.000 0.000 0.221 115 A C 2.129 179.751 177.584 0.065 0.000 1.178 115 A CA 2.057 54.132 52.037 0.063 0.000 0.642 115 A CB -0.576 18.446 19.000 0.037 0.000 0.816 115 A HN 0.408 nan 8.150 nan 0.000 0.453 116 L N -0.384 120.879 121.223 0.067 0.000 2.044 116 L HA -0.116 4.224 4.340 0.000 0.000 0.205 116 L C 2.407 179.307 176.870 0.049 0.000 1.075 116 L CA 2.164 57.044 54.840 0.067 0.000 0.747 116 L CB -1.150 40.951 42.059 0.070 0.000 0.903 116 L HN 0.655 nan 8.230 nan 0.000 0.435 117 E N -0.804 119.416 120.200 0.034 0.000 2.065 117 E HA -0.297 4.053 4.350 0.000 0.000 0.201 117 E C 2.036 178.621 176.600 -0.024 0.000 1.016 117 E CA 1.709 58.113 56.400 0.007 0.000 0.818 117 E CB 0.107 29.808 29.700 0.001 0.000 0.749 117 E HN 0.473 nan 8.360 nan 0.000 0.453 118 Q N 0.216 119.994 119.800 -0.036 0.000 2.016 118 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 118 Q C 2.480 178.406 176.000 -0.122 0.000 0.978 118 Q CA 1.396 57.122 55.803 -0.129 0.000 0.833 118 Q CB -0.581 28.087 28.738 -0.116 0.000 0.895 118 Q HN 0.200 nan 8.270 nan 0.000 0.427 119 S N 1.075 116.810 115.700 0.058 0.000 2.413 119 S HA -0.169 4.301 4.470 0.000 0.000 0.237 119 S C 1.938 176.613 174.600 0.125 0.000 1.044 119 S CA 0.943 59.272 58.200 0.215 0.000 1.024 119 S CB -0.215 63.088 63.200 0.171 0.000 0.829 119 S HN 0.231 nan 8.310 nan 0.000 0.475 120 I N 1.742 122.329 120.570 0.028 0.000 2.058 120 I HA -0.127 4.043 4.170 0.000 0.000 0.235 120 I C 2.511 178.594 176.117 -0.057 0.000 1.053 120 I CA 1.399 62.688 61.300 -0.018 0.000 1.313 120 I CB -1.587 36.399 38.000 -0.022 0.000 1.039 120 I HN 0.205 nan 8.210 nan 0.000 0.396 121 E N 0.603 120.741 120.200 -0.104 0.000 2.136 121 E HA -0.267 4.083 4.350 0.000 0.000 0.208 121 E C 2.147 178.691 176.600 -0.093 0.000 1.035 121 E CA 1.476 57.791 56.400 -0.142 0.000 0.838 121 E CB -0.687 28.869 29.700 -0.240 0.000 0.748 121 E HN 0.343 nan 8.360 nan 0.000 0.459 122 F N 0.779 120.691 119.950 -0.064 0.000 2.025 122 F HA -0.193 4.334 4.527 0.000 0.000 0.297 122 F C 2.568 178.297 175.800 -0.119 0.000 1.132 122 F CA 1.537 59.494 58.000 -0.073 0.000 1.191 122 F CB -1.228 37.736 39.000 -0.059 0.000 0.963 122 F HN 0.114 nan 8.300 nan 0.000 0.481 123 I N -0.306 120.293 120.570 0.048 0.000 2.142 123 I HA -0.293 3.877 4.170 0.000 0.000 0.240 123 I C 2.572 178.552 176.117 -0.229 0.000 1.078 123 I CA 2.044 63.222 61.300 -0.204 0.000 1.343 123 I CB -0.697 36.941 38.000 -0.605 0.000 1.046 123 I HN 0.160 nan 8.210 nan 0.000 0.405 124 R N 1.815 122.191 120.500 -0.206 0.000 2.082 124 R HA -0.229 4.111 4.340 0.000 0.000 0.234 124 R C 2.324 178.572 176.300 -0.085 0.000 1.136 124 R CA 3.016 59.023 56.100 -0.154 0.000 0.935 124 R CB -1.553 28.678 30.300 -0.115 0.000 0.842 124 R HN 0.578 nan 8.270 nan 0.000 0.430 125 D N -0.436 119.933 120.400 -0.051 0.000 2.170 125 D HA -0.264 4.376 4.640 0.000 0.000 0.193 125 D C 2.122 178.412 176.300 -0.017 0.000 1.004 125 D CA 2.524 56.511 54.000 -0.023 0.000 0.860 125 D CB -1.048 39.752 40.800 0.000 0.000 0.931 125 D HN 0.727 nan 8.370 nan 0.000 0.448 126 S N -0.529 115.159 115.700 -0.020 0.000 2.355 126 S HA 0.281 4.751 4.470 0.000 0.000 0.222 126 S C 2.588 177.164 174.600 -0.039 0.000 1.031 126 S CA 2.737 60.923 58.200 -0.024 0.000 0.993 126 S CB -0.901 62.282 63.200 -0.029 0.000 0.859 126 S HN 1.485 nan 8.310 nan 0.000 0.453 127 L N 0.696 121.874 121.223 -0.075 0.000 2.447 127 L HA 0.472 4.812 4.340 0.000 0.000 0.225 127 L C 1.560 178.415 176.870 -0.025 0.000 1.148 127 L CA 1.707 56.517 54.840 -0.051 0.000 0.808 127 L CB -2.228 39.778 42.059 -0.089 0.000 0.928 127 L HN 0.825 nan 8.230 nan 0.000 0.448 155 P HA 0.438 nan 4.420 nan 0.000 0.281 155 P C -0.477 176.827 177.300 0.007 0.000 1.264 155 P CA -0.735 62.372 63.100 0.011 0.000 0.824 155 P CB 0.850 32.548 31.700 -0.004 0.000 1.092 156 I N 0.753 121.322 120.570 -0.003 0.000 2.428 156 I HA 0.152 4.322 4.170 0.000 0.000 0.289 156 I C 1.412 177.474 176.117 -0.090 0.000 1.019 156 I CA -0.320 60.942 61.300 -0.063 0.000 1.351 156 I CB 0.700 38.605 38.000 -0.158 0.000 1.412 156 I HN 0.559 nan 8.210 nan 0.000 0.513 157 A N 4.717 127.478 122.820 -0.097 0.000 1.997 157 A HA 0.543 4.863 4.320 0.000 0.000 0.212 157 A C 0.951 178.465 177.584 -0.118 0.000 1.178 157 A CA 0.845 52.830 52.037 -0.086 0.000 0.698 157 A CB 0.061 19.024 19.000 -0.063 0.000 0.842 157 A HN 0.825 nan 8.150 nan 0.000 0.458 158 G N -2.240 106.462 108.800 -0.162 0.000 2.608 158 G HA2 0.492 4.452 3.960 0.000 0.000 0.291 158 G HA3 0.492 4.452 3.960 0.000 0.000 0.291 158 G C -1.886 172.848 174.900 -0.275 0.000 1.425 158 G CA -0.230 44.757 45.100 -0.188 0.000 0.787 158 G HN 0.371 nan 8.290 nan 0.000 0.484 159 V N 1.055 120.812 119.914 -0.261 0.000 2.588 159 V HA 0.519 4.639 4.120 0.000 0.000 0.304 159 V C -0.698 175.277 176.094 -0.198 0.000 1.042 159 V CA -0.820 61.295 62.300 -0.307 0.000 0.877 159 V CB 1.692 33.312 31.823 -0.339 0.000 0.996 159 V HN 0.599 nan 8.190 nan 0.000 0.425 160 I N 4.050 124.509 120.570 -0.185 0.000 2.377 160 I HA 0.819 4.989 4.170 0.000 0.000 0.293 160 I C 0.754 176.837 176.117 -0.056 0.000 0.987 160 I CA 0.412 61.661 61.300 -0.084 0.000 1.185 160 I CB 0.666 38.621 38.000 -0.075 0.000 1.341 160 I HN 0.908 nan 8.210 nan 0.000 0.455 161 G N 8.334 117.211 108.800 0.127 0.000 2.548 161 G HA2 -0.084 3.876 3.960 0.000 0.000 0.208 161 G HA3 -0.084 3.876 3.960 0.000 0.000 0.208 161 G C -3.100 171.769 174.900 -0.051 0.000 1.308 161 G CA -0.845 44.352 45.100 0.162 0.000 0.924 161 G HN 0.459 nan 8.290 nan 0.000 0.540 162 P HA 0.375 nan 4.420 nan 0.000 0.282 162 P C 1.332 178.490 177.300 -0.237 0.000 1.287 162 P CA 0.614 63.667 63.100 -0.079 0.000 0.792 162 P CB 0.507 32.134 31.700 -0.121 0.000 1.163 163 G N -0.084 108.548 108.800 -0.280 0.000 2.575 163 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 163 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 163 G C 0.791 175.276 174.900 -0.692 0.000 1.262 163 G CA 0.678 45.483 45.100 -0.491 0.000 0.807 163 G HN 0.634 nan 8.290 nan 0.000 0.567 164 S N -0.125 114.861 115.700 -1.189 0.000 2.549 164 S HA 0.233 4.703 4.470 0.000 0.000 0.286 164 S C 1.741 176.093 174.600 -0.413 0.000 1.314 164 S CA 0.338 58.109 58.200 -0.715 0.000 1.062 164 S CB 1.017 63.686 63.200 -0.884 0.000 0.865 164 S HN 0.257 nan 8.310 nan 0.000 0.498 165 S N 3.527 119.065 115.700 -0.269 0.000 2.368 165 S HA -0.120 4.350 4.470 0.000 0.000 0.225 165 S C 2.251 176.710 174.600 -0.236 0.000 1.030 165 S CA 1.487 59.545 58.200 -0.237 0.000 0.999 165 S CB -0.611 62.466 63.200 -0.205 0.000 0.844 165 S HN 0.895 nan 8.310 nan 0.000 0.459 166 S N 0.889 116.472 115.700 -0.196 0.000 2.387 166 S HA -0.120 4.350 4.470 0.000 0.000 0.230 166 S C 1.791 176.282 174.600 -0.182 0.000 1.035 166 S CA 1.558 59.661 58.200 -0.161 0.000 1.014 166 S CB -0.338 62.791 63.200 -0.117 0.000 0.836 166 S HN 0.303 nan 8.310 nan 0.000 0.466 167 V N 1.805 121.574 119.914 -0.241 0.000 2.331 167 V HA 0.092 4.212 4.120 0.000 0.000 0.242 167 V C 2.977 178.975 176.094 -0.161 0.000 1.034 167 V CA 1.344 63.515 62.300 -0.215 0.000 1.027 167 V CB -1.458 30.182 31.823 -0.305 0.000 0.667 167 V HN 0.601 nan 8.190 nan 0.000 0.457 168 A N -0.147 122.566 122.820 -0.180 0.000 2.042 168 A HA -0.236 4.084 4.320 0.000 0.000 0.222 168 A C 2.174 179.706 177.584 -0.087 0.000 1.167 168 A CA 1.992 53.984 52.037 -0.076 0.000 0.649 168 A CB -0.631 18.372 19.000 0.004 0.000 0.809 168 A HN 0.527 nan 8.150 nan 0.000 0.457 169 I N -1.644 118.798 120.570 -0.212 0.000 2.133 169 I HA -0.269 3.901 4.170 0.000 0.000 0.238 169 I C 2.780 178.857 176.117 -0.066 0.000 1.074 169 I CA 1.776 62.902 61.300 -0.290 0.000 1.342 169 I CB -0.371 37.445 38.000 -0.307 0.000 1.053 169 I HN 0.369 nan 8.210 nan 0.000 0.404 170 Q N 0.527 120.302 119.800 -0.043 0.000 2.014 170 Q HA -0.211 4.129 4.340 0.000 0.000 0.207 170 Q C 2.124 178.153 176.000 0.048 0.000 0.993 170 Q CA 2.418 58.230 55.803 0.014 0.000 0.850 170 Q CB -0.376 28.358 28.738 -0.006 0.000 0.916 170 Q HN 0.357 nan 8.270 nan 0.000 0.417 171 V N 0.478 120.411 119.914 0.032 0.000 2.453 171 V HA -0.288 3.832 4.120 0.000 0.000 0.252 171 V C 2.238 178.394 176.094 0.104 0.000 1.068 171 V CA 2.038 64.378 62.300 0.065 0.000 1.070 171 V CB -0.785 31.063 31.823 0.043 0.000 0.664 171 V HN 0.431 nan 8.190 nan 0.000 0.461 172 Q N 0.982 120.855 119.800 0.120 0.000 2.167 172 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 172 Q C 1.833 177.957 176.000 0.207 0.000 0.970 172 Q CA 2.162 58.083 55.803 0.196 0.000 0.855 172 Q CB -0.493 28.391 28.738 0.244 0.000 0.911 172 Q HN 0.804 nan 8.270 nan 0.000 0.438 173 N N -0.550 118.258 118.700 0.179 0.000 2.106 173 N HA -0.124 4.616 4.740 0.000 0.000 0.188 173 N C 1.407 176.992 175.510 0.126 0.000 1.029 173 N CA 1.006 54.147 53.050 0.150 0.000 0.848 173 N CB -0.182 38.380 38.487 0.126 0.000 1.007 173 N HN 0.206 nan 8.380 nan 0.000 0.423 174 L N 1.099 122.406 121.223 0.141 0.000 2.275 174 L HA 0.013 4.353 4.340 0.000 0.000 0.215 174 L C 1.454 178.480 176.870 0.260 0.000 1.119 174 L CA 1.294 56.249 54.840 0.191 0.000 0.790 174 L CB -0.169 41.998 42.059 0.180 0.000 0.919 174 L HN 0.221 nan 8.230 nan 0.000 0.443 175 L N -1.055 120.283 121.223 0.193 0.000 2.354 175 L HA -0.032 4.308 4.340 0.000 0.000 0.212 175 L C 2.371 179.311 176.870 0.116 0.000 1.091 175 L CA 0.702 55.645 54.840 0.172 0.000 0.828 175 L CB -0.295 41.820 42.059 0.093 0.000 0.973 175 L HN 0.446 nan 8.230 nan 0.000 0.461 176 Q N -0.029 119.860 119.800 0.147 0.000 2.432 176 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 176 Q C 1.800 177.829 176.000 0.050 0.000 0.945 176 Q CA 0.681 56.621 55.803 0.228 0.000 0.924 176 Q CB -0.057 28.901 28.738 0.367 0.000 1.016 176 Q HN 0.494 nan 8.270 nan 0.000 0.503 177 L N -0.471 120.672 121.223 -0.133 0.000 2.552 177 L HA 0.103 4.443 4.340 0.000 0.000 0.227 177 L C 0.407 176.719 176.870 -0.929 0.000 1.146 177 L CA 0.636 55.156 54.840 -0.532 0.000 0.858 177 L CB 0.014 41.633 42.059 -0.734 0.000 0.969 177 L HN 0.230 nan 8.230 nan 0.000 0.451 178 F N -1.443 118.499 119.950 -0.013 0.000 2.815 178 F HA 0.212 4.739 4.527 -0.000 0.000 0.335 178 F C 0.044 175.758 175.800 -0.144 0.000 1.179 178 F CA -0.925 57.046 58.000 -0.048 0.000 1.204 178 F CB 0.148 39.128 39.000 -0.035 0.000 1.050 178 F HN -0.075 nan 8.300 nan 0.000 0.510 179 D N 2.023 122.333 120.400 -0.151 0.000 2.686 179 D HA -0.212 4.428 4.640 0.000 0.000 0.235 179 D C -0.205 175.674 176.300 -0.702 0.000 1.160 179 D CA 0.914 54.573 54.000 -0.570 0.000 0.645 179 D CB -0.893 39.796 40.800 -0.186 0.000 1.039 179 D HN 0.335 nan 8.370 nan 0.000 0.423 180 I N 1.117 121.354 120.570 -0.554 0.000 2.355 180 I HA 0.221 4.391 4.170 0.000 0.000 0.288 180 I C -1.845 174.079 176.117 -0.322 0.000 0.999 180 I CA -1.975 59.114 61.300 -0.353 0.000 1.163 180 I CB 1.881 39.783 38.000 -0.164 0.000 1.316 180 I HN -0.269 nan 8.210 nan 0.000 0.454 181 P HA -0.041 nan 4.420 nan 0.000 0.264 181 P C -1.176 176.054 177.300 -0.117 0.000 1.193 181 P CA -0.010 63.032 63.100 -0.097 0.000 0.763 181 P CB 0.896 32.559 31.700 -0.062 0.000 0.810 182 Q N 3.705 123.442 119.800 -0.104 0.000 2.327 182 Q HA 0.516 4.856 4.340 0.000 0.000 0.270 182 Q C -1.353 174.458 176.000 -0.315 0.000 1.022 182 Q CA -0.706 54.992 55.803 -0.175 0.000 0.773 182 Q CB 0.866 29.538 28.738 -0.110 0.000 1.251 182 Q HN 0.407 nan 8.270 nan 0.000 0.457 183 I N 3.288 123.702 120.570 -0.260 0.000 2.377 183 I HA 0.650 4.820 4.170 0.000 0.000 0.293 183 I C -0.133 175.847 176.117 -0.229 0.000 0.987 183 I CA -0.641 60.495 61.300 -0.273 0.000 1.185 183 I CB 1.785 39.726 38.000 -0.098 0.000 1.341 183 I HN 0.786 nan 8.210 nan 0.000 0.455 184 A N 4.961 127.571 122.820 -0.351 0.000 2.312 184 A HA 0.721 5.041 4.320 0.000 0.000 0.310 184 A C -0.510 177.008 177.584 -0.110 0.000 1.139 184 A CA -0.222 51.655 52.037 -0.267 0.000 0.886 184 A CB 0.806 19.587 19.000 -0.365 0.000 1.350 184 A HN 0.819 nan 8.150 nan 0.000 0.479 185 Y N -3.222 117.028 120.300 -0.083 0.000 2.563 185 Y HA 0.283 4.833 4.550 -0.000 0.000 0.273 185 Y C 1.026 176.834 175.900 -0.154 0.000 1.034 185 Y CA 0.518 58.551 58.100 -0.111 0.000 1.217 185 Y CB 0.042 38.516 38.460 0.023 0.000 1.380 185 Y HN 0.568 nan 8.280 nan 0.000 0.568 186 S N -0.086 115.254 115.700 -0.599 0.000 2.744 186 S HA 0.588 5.058 4.470 0.000 0.000 0.265 186 S C 0.686 175.132 174.600 -0.255 0.000 1.065 186 S CA 0.119 58.133 58.200 -0.311 0.000 1.191 186 S CB 0.038 63.104 63.200 -0.222 0.000 1.150 186 S HN 0.466 nan 8.310 nan 0.000 0.646 187 A N 2.775 125.430 122.820 -0.274 0.000 2.539 187 A HA 0.530 4.850 4.320 0.000 0.000 0.306 187 A C 1.224 178.751 177.584 -0.095 0.000 1.392 187 A CA 0.163 52.103 52.037 -0.162 0.000 1.060 187 A CB -0.502 18.451 19.000 -0.078 0.000 1.134 187 A HN 0.553 nan 8.150 nan 0.000 0.542 188 T N -0.540 113.945 114.554 -0.115 0.000 3.044 188 T HA 0.089 4.439 4.350 0.000 0.000 0.250 188 T C 0.992 175.659 174.700 -0.054 0.000 1.081 188 T CA 0.422 62.480 62.100 -0.071 0.000 1.040 188 T CB -0.724 68.120 68.868 -0.040 0.000 0.962 188 T HN 0.881 nan 8.240 nan 0.000 0.506 189 S N 1.484 117.129 115.700 -0.092 0.000 2.536 189 S HA 0.024 4.494 4.470 0.000 0.000 0.290 189 S C 1.164 175.714 174.600 -0.083 0.000 1.302 189 S CA -0.350 57.808 58.200 -0.069 0.000 1.037 189 S CB -0.122 62.999 63.200 -0.132 0.000 0.804 189 S HN 0.404 nan 8.310 nan 0.000 0.506 190 I N 0.765 121.311 120.570 -0.040 0.000 3.111 190 I HA -0.083 4.087 4.170 0.000 0.000 0.272 190 I C 1.179 177.262 176.117 -0.057 0.000 1.268 190 I CA 0.587 61.862 61.300 -0.041 0.000 1.467 190 I CB -0.504 37.480 38.000 -0.028 0.000 1.087 190 I HN 0.585 nan 8.210 nan 0.000 0.467 191 D N 1.361 121.709 120.400 -0.086 0.000 2.123 191 D HA -0.073 4.567 4.640 0.000 0.000 0.200 191 D C 2.119 178.387 176.300 -0.053 0.000 0.976 191 D CA 1.020 55.002 54.000 -0.030 0.000 0.831 191 D CB -0.324 40.474 40.800 -0.004 0.000 0.974 191 D HN 0.247 nan 8.370 nan 0.000 0.469 192 L N 0.718 121.729 121.223 -0.353 0.000 2.661 192 L HA -0.112 4.228 4.340 0.000 0.000 0.236 192 L C 1.677 178.446 176.870 -0.168 0.000 1.176 192 L CA 0.466 54.967 54.840 -0.565 0.000 0.836 192 L CB -0.352 41.006 42.059 -1.168 0.000 0.960 192 L HN -0.102 nan 8.230 nan 0.000 0.455 193 S N -1.657 114.021 115.700 -0.037 0.000 2.535 193 S HA -0.017 4.453 4.470 0.000 0.000 0.214 193 S C 0.591 175.219 174.600 0.047 0.000 0.980 193 S CA -0.147 58.066 58.200 0.022 0.000 0.907 193 S CB -0.073 63.133 63.200 0.010 0.000 0.790 193 S HN 0.357 nan 8.310 nan 0.000 0.510 194 D N 1.854 122.303 120.400 0.081 0.000 2.468 194 D HA 0.175 4.815 4.640 0.000 0.000 0.218 194 D C 0.987 177.295 176.300 0.013 0.000 1.155 194 D CA -0.185 53.836 54.000 0.034 0.000 0.924 194 D CB 0.436 41.237 40.800 0.001 0.000 1.029 194 D HN -0.201 nan 8.370 nan 0.000 0.515 195 K N 1.230 121.631 120.400 0.002 0.000 2.147 195 K HA -0.097 4.223 4.320 0.000 0.000 0.205 195 K C 1.847 178.391 176.600 -0.092 0.000 1.049 195 K CA 1.111 57.385 56.287 -0.022 0.000 0.936 195 K CB -0.941 31.543 32.500 -0.026 0.000 0.722 195 K HN 0.577 nan 8.250 nan 0.000 0.446 196 T N -1.293 113.201 114.554 -0.101 0.000 3.118 196 T HA -0.065 4.285 4.350 0.000 0.000 0.269 196 T C 1.652 176.239 174.700 -0.188 0.000 1.166 196 T CA 0.863 62.890 62.100 -0.123 0.000 1.073 196 T CB -0.038 68.770 68.868 -0.101 0.000 0.884 196 T HN 0.151 nan 8.240 nan 0.000 0.550 197 L N -2.085 118.971 121.223 -0.277 0.000 2.758 197 L HA 0.392 4.732 4.340 0.000 0.000 0.234 197 L C -0.213 176.256 176.870 -0.667 0.000 1.049 197 L CA -0.230 54.290 54.840 -0.533 0.000 0.908 197 L CB 1.044 42.647 42.059 -0.761 0.000 1.362 197 L HN 0.147 nan 8.230 nan 0.000 0.499 198 Y N 0.148 120.419 120.300 -0.048 0.000 2.480 198 Y HA 0.191 4.741 4.550 -0.000 0.000 0.356 198 Y C 1.240 177.146 175.900 0.011 0.000 0.922 198 Y CA -1.149 56.943 58.100 -0.015 0.000 1.146 198 Y CB 0.026 38.434 38.460 -0.088 0.000 1.185 198 Y HN 0.014 nan 8.280 nan 0.000 0.624 199 K N -0.574 119.837 120.400 0.019 0.000 2.032 199 K HA -0.198 4.122 4.320 0.000 0.000 0.209 199 K C 0.498 177.038 176.600 -0.100 0.000 1.048 199 K CA 1.811 58.028 56.287 -0.118 0.000 0.927 199 K CB -0.452 31.853 32.500 -0.325 0.000 0.712 199 K HN 0.487 nan 8.250 nan 0.000 0.441 200 Y N 0.220 120.582 120.300 0.105 0.000 2.519 200 Y HA 0.097 4.647 4.550 0.000 0.000 0.311 200 Y C 0.391 176.349 175.900 0.097 0.000 1.207 200 Y CA -0.718 57.428 58.100 0.078 0.000 1.289 200 Y CB -0.056 38.438 38.460 0.057 0.000 1.059 200 Y HN 0.068 nan 8.280 nan 0.000 0.507 201 F N 1.883 121.902 119.950 0.115 0.000 2.403 201 F HA 0.672 5.199 4.527 -0.000 0.000 0.326 201 F C -0.502 175.295 175.800 -0.004 0.000 1.081 201 F CA -1.284 56.742 58.000 0.044 0.000 1.041 201 F CB 1.010 40.023 39.000 0.021 0.000 1.234 201 F HN -0.155 nan 8.300 nan 0.000 0.503 202 L N 2.931 123.788 121.223 -0.611 0.000 2.789 202 L HA 0.542 4.882 4.340 0.000 0.000 0.254 202 L C -2.018 174.547 176.870 -0.509 0.000 0.952 202 L CA -1.183 53.477 54.840 -0.300 0.000 0.942 202 L CB 1.905 43.795 42.059 -0.281 0.000 1.502 202 L HN 0.854 nan 8.230 nan 0.000 0.425 203 R N 1.240 121.679 120.500 -0.102 0.000 2.855 203 R HA 0.730 5.070 4.340 0.000 0.000 0.266 203 R C -0.105 176.261 176.300 0.111 0.000 1.034 203 R CA -0.388 55.674 56.100 -0.062 0.000 0.944 203 R CB 2.003 32.278 30.300 -0.041 0.000 1.219 203 R HN 0.667 nan 8.270 nan 0.000 0.474 204 V N -1.780 118.129 119.914 -0.008 0.000 3.444 204 V HA 0.260 4.380 4.120 0.000 0.000 0.308 204 V C 0.300 176.174 176.094 -0.366 0.000 1.371 204 V CA -0.117 62.115 62.300 -0.114 0.000 1.141 204 V CB -0.016 31.817 31.823 0.016 0.000 1.037 204 V HN 0.439 nan 8.190 nan 0.000 0.433 205 V N -1.986 117.699 119.914 -0.381 0.000 2.604 205 V HA 0.716 4.836 4.120 0.000 0.000 0.305 205 V C -2.481 173.449 176.094 -0.272 0.000 1.043 205 V CA -2.666 59.333 62.300 -0.503 0.000 0.888 205 V CB 1.755 33.182 31.823 -0.658 0.000 0.995 205 V HN 0.129 nan 8.190 nan 0.000 0.429 206 P HA 0.107 nan 4.420 nan 0.000 0.268 206 P C 0.298 177.583 177.300 -0.026 0.000 1.208 206 P CA 0.426 63.474 63.100 -0.086 0.000 0.777 206 P CB 1.035 32.741 31.700 0.010 0.000 0.875 207 S N 1.307 117.015 115.700 0.014 0.000 2.633 207 S HA 0.084 4.554 4.470 0.000 0.000 0.257 207 S C 0.854 175.507 174.600 0.089 0.000 1.265 207 S CA -0.076 58.143 58.200 0.031 0.000 0.980 207 S CB -0.024 63.189 63.200 0.022 0.000 1.017 207 S HN 0.370 nan 8.310 nan 0.000 0.577 208 D N 0.249 120.714 120.400 0.109 0.000 2.347 208 D HA 0.080 4.720 4.640 0.000 0.000 0.213 208 D C 1.818 178.199 176.300 0.135 0.000 0.985 208 D CA 0.696 54.814 54.000 0.196 0.000 0.879 208 D CB -0.712 40.297 40.800 0.348 0.000 0.919 208 D HN 0.633 nan 8.370 nan 0.000 0.526 209 T N 1.344 115.939 114.554 0.068 0.000 2.635 209 T HA -0.133 4.217 4.350 0.000 0.000 0.267 209 T C 2.023 176.729 174.700 0.010 0.000 1.040 209 T CA 0.755 62.878 62.100 0.038 0.000 1.156 209 T CB -0.319 68.569 68.868 0.032 0.000 0.863 209 T HN 0.205 nan 8.240 nan 0.000 0.430 210 L N 0.978 122.194 121.223 -0.012 0.000 2.642 210 L HA -0.073 4.267 4.340 0.000 0.000 0.236 210 L C 2.728 179.309 176.870 -0.483 0.000 1.169 210 L CA 0.727 55.468 54.840 -0.165 0.000 0.851 210 L CB -0.566 41.469 42.059 -0.040 0.000 0.968 210 L HN 0.336 nan 8.230 nan 0.000 0.453 211 Q N -0.081 119.551 119.800 -0.280 0.000 2.036 211 Q HA -0.078 4.262 4.340 0.000 0.000 0.195 211 Q C 2.522 178.336 176.000 -0.310 0.000 0.971 211 Q CA 1.311 56.860 55.803 -0.423 0.000 0.826 211 Q CB -0.055 28.605 28.738 -0.130 0.000 0.896 211 Q HN 0.543 nan 8.270 nan 0.000 0.449 212 A N 1.517 124.321 122.820 -0.027 0.000 1.873 212 A HA -0.292 4.028 4.320 0.000 0.000 0.218 212 A C 2.079 179.677 177.584 0.024 0.000 1.193 212 A CA 2.069 54.123 52.037 0.029 0.000 0.629 212 A CB -0.673 18.449 19.000 0.203 0.000 0.826 212 A HN 0.231 nan 8.150 nan 0.000 0.447 213 R N -0.038 120.462 120.500 -0.001 0.000 2.136 213 R HA -0.205 4.135 4.340 0.000 0.000 0.242 213 R C 2.159 178.446 176.300 -0.022 0.000 1.131 213 R CA 2.533 58.661 56.100 0.047 0.000 0.937 213 R CB -0.974 29.366 30.300 0.066 0.000 0.863 213 R HN 0.465 nan 8.270 nan 0.000 0.435 214 A N -0.531 122.002 122.820 -0.479 0.000 2.015 214 A HA -0.095 4.225 4.320 0.000 0.000 0.219 214 A C 2.248 179.671 177.584 -0.268 0.000 1.163 214 A CA 1.650 53.289 52.037 -0.664 0.000 0.646 214 A CB -0.399 17.490 19.000 -1.853 0.000 0.806 214 A HN 0.442 nan 8.150 nan 0.000 0.448 215 M N -1.420 118.016 119.600 -0.274 0.000 2.123 215 M HA -0.055 4.425 4.480 0.000 0.000 0.263 215 M C 2.145 178.453 176.300 0.013 0.000 1.069 215 M CA 1.214 56.385 55.300 -0.215 0.000 1.133 215 M CB -0.357 31.991 32.600 -0.421 0.000 1.356 215 M HN 0.449 nan 8.290 nan 0.000 0.415 216 L N 1.047 122.405 121.223 0.225 0.000 1.970 216 L HA -0.230 4.110 4.340 0.000 0.000 0.212 216 L C 1.470 178.510 176.870 0.284 0.000 1.071 216 L CA 2.173 57.312 54.840 0.499 0.000 0.751 216 L CB -0.911 41.474 42.059 0.543 0.000 0.889 216 L HN 0.217 nan 8.230 nan 0.000 0.432 217 D N -0.557 119.991 120.400 0.247 0.000 2.254 217 D HA -0.253 4.387 4.640 0.000 0.000 0.201 217 D C 2.189 178.624 176.300 0.225 0.000 0.998 217 D CA 1.704 55.854 54.000 0.250 0.000 0.885 217 D CB -0.160 40.865 40.800 0.376 0.000 0.915 217 D HN 0.464 nan 8.370 nan 0.000 0.460 218 I N -0.393 120.299 120.570 0.204 0.000 2.188 218 I HA -0.204 3.966 4.170 0.000 0.000 0.237 218 I C 2.219 178.473 176.117 0.228 0.000 1.073 218 I CA 0.474 61.891 61.300 0.195 0.000 1.359 218 I CB -0.252 37.806 38.000 0.097 0.000 1.083 218 I HN -0.100 nan 8.210 nan 0.000 0.412 219 V N 1.200 121.271 119.914 0.261 0.000 2.439 219 V HA -0.362 3.758 4.120 0.000 0.000 0.253 219 V C 2.394 178.641 176.094 0.254 0.000 1.074 219 V CA 1.894 64.419 62.300 0.375 0.000 1.076 219 V CB -0.912 31.174 31.823 0.440 0.000 0.664 219 V HN 0.395 nan 8.190 nan 0.000 0.461 220 K N -0.302 120.220 120.400 0.204 0.000 1.985 220 K HA -0.192 4.128 4.320 0.000 0.000 0.210 220 K C 2.448 179.087 176.600 0.066 0.000 1.047 220 K CA 1.643 58.009 56.287 0.132 0.000 0.932 220 K CB -0.317 32.256 32.500 0.123 0.000 0.716 220 K HN 0.274 nan 8.250 nan 0.000 0.439 221 R N 0.211 120.762 120.500 0.085 0.000 2.139 221 R HA -0.177 4.163 4.340 0.000 0.000 0.243 221 R C 0.922 177.073 176.300 -0.248 0.000 1.145 221 R CA 1.575 57.648 56.100 -0.045 0.000 0.976 221 R CB -0.074 30.221 30.300 -0.008 0.000 0.866 221 R HN 0.254 nan 8.270 nan 0.000 0.449 222 Y N 1.027 121.092 120.300 -0.392 0.000 2.537 222 Y HA 0.187 4.737 4.550 0.000 0.000 0.303 222 Y C 0.450 175.948 175.900 -0.671 0.000 1.176 222 Y CA -0.526 57.132 58.100 -0.737 0.000 1.273 222 Y CB -0.303 37.213 38.460 -1.574 0.000 1.110 222 Y HN 0.119 nan 8.280 nan 0.000 0.518 223 N N -1.686 116.898 118.700 -0.193 0.000 2.588 223 N HA -0.259 4.481 4.740 0.000 0.000 0.245 223 N C -0.771 174.785 175.510 0.076 0.000 1.211 223 N CA 0.980 53.997 53.050 -0.055 0.000 0.760 223 N CB -0.817 37.635 38.487 -0.059 0.000 1.160 223 N HN 0.419 nan 8.380 nan 0.000 0.569 224 W N 1.476 122.869 121.300 0.154 0.000 2.397 224 W HA 0.060 4.720 4.660 -0.000 0.000 0.327 224 W C 1.548 178.148 176.519 0.135 0.000 1.421 224 W CA 0.435 57.867 57.345 0.144 0.000 1.288 224 W CB -0.530 29.018 29.460 0.146 0.000 1.312 224 W HN 0.044 nan 8.180 nan 0.000 0.559 225 T N 0.801 115.567 114.554 0.353 0.000 3.223 225 T HA 0.179 4.529 4.350 0.000 0.000 0.259 225 T C -0.750 174.167 174.700 0.360 0.000 1.015 225 T CA -0.085 62.178 62.100 0.271 0.000 0.908 225 T CB -0.448 68.532 68.868 0.187 0.000 1.054 225 T HN 0.215 nan 8.240 nan 0.000 0.567 226 Y N 1.055 121.444 120.300 0.148 0.000 2.262 226 Y HA 0.459 5.009 4.550 0.000 0.000 0.317 226 Y C -0.926 175.011 175.900 0.061 0.000 1.230 226 Y CA -1.778 56.375 58.100 0.089 0.000 1.166 226 Y CB 1.135 39.639 38.460 0.072 0.000 1.254 226 Y HN 0.275 nan 8.280 nan 0.000 0.405 227 V N 0.791 120.609 119.914 -0.160 0.000 3.164 227 V HA 0.908 5.028 4.120 0.000 0.000 0.313 227 V C -0.768 175.210 176.094 -0.193 0.000 1.188 227 V CA -0.634 61.592 62.300 -0.124 0.000 1.058 227 V CB 1.801 33.626 31.823 0.003 0.000 1.110 227 V HN 0.599 nan 8.190 nan 0.000 0.453 228 S N -0.206 115.432 115.700 -0.103 0.000 2.689 228 S HA 0.930 5.400 4.470 0.000 0.000 0.306 228 S C -0.448 174.132 174.600 -0.034 0.000 1.104 228 S CA -0.030 58.121 58.200 -0.081 0.000 0.973 228 S CB 1.512 64.669 63.200 -0.071 0.000 1.121 228 S HN 2.083 nan 8.310 nan 0.000 0.523 229 A N 1.929 124.729 122.820 -0.034 0.000 2.402 229 A HA 0.705 5.025 4.320 0.000 0.000 0.291 229 A C -1.600 175.991 177.584 0.012 0.000 1.051 229 A CA -0.447 51.595 52.037 0.008 0.000 0.716 229 A CB 1.312 20.327 19.000 0.026 0.000 1.223 229 A HN 0.675 nan 8.150 nan 0.000 0.425 230 V N 5.350 125.291 119.914 0.046 0.000 2.577 230 V HA 0.654 4.774 4.120 0.000 0.000 0.303 230 V C -0.898 175.286 176.094 0.150 0.000 1.042 230 V CA -0.510 61.832 62.300 0.071 0.000 0.872 230 V CB 1.850 33.675 31.823 0.002 0.000 0.998 230 V HN 1.084 nan 8.190 nan 0.000 0.423 231 H N 1.279 120.325 119.070 -0.041 0.000 2.930 231 H HA 0.592 5.148 4.556 0.000 0.000 0.371 231 H C -0.766 174.522 175.328 -0.068 0.000 1.169 231 H CA -0.793 55.228 56.048 -0.045 0.000 1.157 231 H CB 1.683 31.398 29.762 -0.078 0.000 1.789 231 H HN 0.449 nan 8.280 nan 0.000 0.547 232 T N 2.215 116.705 114.554 -0.107 0.000 2.904 232 T HA 0.118 4.468 4.350 0.000 0.000 0.290 232 T C 0.434 174.985 174.700 -0.249 0.000 1.018 232 T CA -0.735 61.263 62.100 -0.170 0.000 1.075 232 T CB 0.968 69.804 68.868 -0.053 0.000 0.986 232 T HN 0.440 nan 8.240 nan 0.000 0.523 233 E N 0.869 120.846 120.200 -0.372 0.000 2.383 233 E HA 0.489 4.839 4.350 0.000 0.000 0.264 233 E C 0.568 177.017 176.600 -0.252 0.000 1.050 233 E CA 0.107 56.236 56.400 -0.453 0.000 0.896 233 E CB 1.026 30.109 29.700 -1.028 0.000 0.982 233 E HN 0.983 nan 8.360 nan 0.000 0.424 234 G N 2.218 110.931 108.800 -0.145 0.000 2.465 234 G HA2 -0.209 3.751 3.960 0.000 0.000 0.681 234 G HA3 -0.209 3.751 3.960 0.000 0.000 0.681 234 G C 0.347 175.264 174.900 0.028 0.000 1.340 234 G CA -0.449 44.636 45.100 -0.026 0.000 0.884 234 G HN 0.485 nan 8.290 nan 0.000 0.650 235 N N -0.680 118.046 118.700 0.043 0.000 2.586 235 N HA -0.157 4.583 4.740 0.000 0.000 0.191 235 N C 1.381 176.958 175.510 0.112 0.000 1.085 235 N CA 1.885 54.960 53.050 0.042 0.000 0.921 235 N CB -0.153 38.343 38.487 0.015 0.000 0.954 235 N HN 0.624 nan 8.380 nan 0.000 0.448 236 Y N 0.283 120.588 120.300 0.008 0.000 2.226 236 Y HA 0.204 4.754 4.550 0.000 0.000 0.275 236 Y C 2.361 178.307 175.900 0.078 0.000 1.087 236 Y CA 1.714 59.856 58.100 0.071 0.000 1.086 236 Y CB -1.006 37.522 38.460 0.113 0.000 1.026 236 Y HN -0.079 nan 8.280 nan 0.000 0.484 237 G N 0.519 109.229 108.800 -0.149 0.000 2.553 237 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 237 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 237 G C 1.544 176.342 174.900 -0.171 0.000 1.195 237 G CA 1.241 46.225 45.100 -0.194 0.000 0.779 237 G HN 0.553 nan 8.290 nan 0.000 0.577 238 E N 0.187 120.386 120.200 -0.002 0.000 2.035 238 E HA -0.174 4.176 4.350 0.000 0.000 0.204 238 E C 2.956 179.408 176.600 -0.248 0.000 1.025 238 E CA 1.539 57.911 56.400 -0.047 0.000 0.835 238 E CB -0.350 29.347 29.700 -0.005 0.000 0.764 238 E HN 0.356 nan 8.360 nan 0.000 0.457 239 S N 0.011 115.591 115.700 -0.199 0.000 2.387 239 S HA -0.179 4.291 4.470 0.000 0.000 0.230 239 S C 1.913 176.282 174.600 -0.385 0.000 1.035 239 S CA 1.112 59.182 58.200 -0.217 0.000 1.014 239 S CB -0.598 62.533 63.200 -0.115 0.000 0.836 239 S HN 0.505 nan 8.310 nan 0.000 0.466 240 G N 1.186 109.544 108.800 -0.737 0.000 2.433 240 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 240 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 240 G C 1.353 175.618 174.900 -1.059 0.000 1.186 240 G CA 1.289 45.525 45.100 -1.441 0.000 0.779 240 G HN 0.363 nan 8.290 nan 0.000 0.543 241 M N 1.296 120.328 119.600 -0.947 0.000 2.286 241 M HA -0.071 4.409 4.480 0.000 0.000 0.262 241 M C 2.089 178.221 176.300 -0.281 0.000 1.071 241 M CA 1.899 56.919 55.300 -0.468 0.000 1.091 241 M CB -0.909 31.308 32.600 -0.639 0.000 1.260 241 M HN 0.189 nan 8.290 nan 0.000 0.442 242 D N -0.088 120.118 120.400 -0.324 0.000 2.242 242 D HA -0.270 4.370 4.640 0.000 0.000 0.190 242 D C 1.796 178.013 176.300 -0.139 0.000 1.012 242 D CA 2.195 56.071 54.000 -0.207 0.000 0.875 242 D CB -0.449 40.242 40.800 -0.182 0.000 0.922 242 D HN 0.564 nan 8.370 nan 0.000 0.448 243 A N 0.311 123.041 122.820 -0.150 0.000 1.940 243 A HA -0.199 4.121 4.320 0.000 0.000 0.219 243 A C 2.068 179.666 177.584 0.022 0.000 1.176 243 A CA 1.240 53.232 52.037 -0.074 0.000 0.631 243 A CB -0.799 18.143 19.000 -0.097 0.000 0.814 243 A HN 0.253 nan 8.150 nan 0.000 0.446 244 F N 0.624 120.484 119.950 -0.149 0.000 2.098 244 F HA -0.026 4.501 4.527 0.000 0.000 0.294 244 F C 2.105 177.857 175.800 -0.080 0.000 1.107 244 F CA 1.788 59.738 58.000 -0.084 0.000 1.234 244 F CB -0.411 38.551 39.000 -0.064 0.000 1.002 244 F HN 0.108 nan 8.300 nan 0.000 0.472 245 K N 0.104 120.433 120.400 -0.118 0.000 2.160 245 K HA -0.280 4.040 4.320 0.000 0.000 0.206 245 K C 2.099 178.584 176.600 -0.191 0.000 1.047 245 K CA 1.865 58.022 56.287 -0.216 0.000 0.930 245 K CB -0.384 32.028 32.500 -0.147 0.000 0.720 245 K HN 0.446 nan 8.250 nan 0.000 0.450 246 E N 0.964 121.086 120.200 -0.130 0.000 2.110 246 E HA -0.152 4.198 4.350 0.000 0.000 0.193 246 E C 1.672 178.210 176.600 -0.103 0.000 0.988 246 E CA 0.749 57.091 56.400 -0.096 0.000 0.804 246 E CB 0.080 29.742 29.700 -0.063 0.000 0.745 246 E HN 0.256 nan 8.360 nan 0.000 0.458 247 L N -0.019 121.126 121.223 -0.130 0.000 2.492 247 L HA 0.086 4.426 4.340 0.000 0.000 0.223 247 L C 2.266 179.011 176.870 -0.208 0.000 1.132 247 L CA 0.259 55.026 54.840 -0.121 0.000 0.850 247 L CB -0.182 41.843 42.059 -0.056 0.000 0.966 247 L HN 0.159 nan 8.230 nan 0.000 0.454 248 A N 0.809 123.444 122.820 -0.309 0.000 1.825 248 A HA -0.078 4.242 4.320 0.000 0.000 0.214 248 A C 2.569 180.062 177.584 -0.152 0.000 1.206 248 A CA 1.541 53.395 52.037 -0.304 0.000 0.609 248 A CB -0.906 17.890 19.000 -0.341 0.000 0.851 248 A HN 0.303 nan 8.150 nan 0.000 0.445 249 A N -0.738 122.010 122.820 -0.119 0.000 1.848 249 A HA -0.318 4.002 4.320 0.000 0.000 0.217 249 A C 2.079 179.633 177.584 -0.049 0.000 1.220 249 A CA 2.176 54.172 52.037 -0.068 0.000 0.645 249 A CB -1.210 17.755 19.000 -0.058 0.000 0.842 249 A HN 0.645 nan 8.150 nan 0.000 0.451 250 Q N -1.038 118.734 119.800 -0.047 0.000 2.224 250 Q HA -0.260 4.080 4.340 0.000 0.000 0.213 250 Q C 1.948 177.937 176.000 -0.019 0.000 0.998 250 Q CA 1.850 57.636 55.803 -0.028 0.000 0.895 250 Q CB -0.247 28.477 28.738 -0.023 0.000 0.926 250 Q HN 0.695 nan 8.270 nan 0.000 0.417 251 E N -1.333 118.850 120.200 -0.029 0.000 2.170 251 E HA 0.027 4.377 4.350 0.000 0.000 0.191 251 E C 0.821 177.419 176.600 -0.003 0.000 0.981 251 E CA 0.924 57.317 56.400 -0.011 0.000 0.830 251 E CB 0.603 30.294 29.700 -0.015 0.000 0.775 251 E HN 0.449 nan 8.360 nan 0.000 0.470 252 G N 1.504 110.296 108.800 -0.014 0.000 2.797 252 G HA2 -0.106 3.854 3.960 0.000 0.000 0.192 252 G HA3 -0.106 3.854 3.960 0.000 0.000 0.192 252 G C -0.836 174.074 174.900 0.016 0.000 1.101 252 G CA 0.008 45.111 45.100 0.005 0.000 0.930 252 G HN 0.085 nan 8.290 nan 0.000 0.512 253 L N -0.098 121.120 121.223 -0.009 0.000 2.371 253 L HA 0.923 5.263 4.340 0.000 0.000 0.262 253 L C -0.287 176.580 176.870 -0.004 0.000 1.006 253 L CA -0.855 53.990 54.840 0.007 0.000 0.818 253 L CB 2.239 44.275 42.059 -0.039 0.000 1.354 253 L HN 0.353 nan 8.230 nan 0.000 0.415 254 C N 3.917 123.243 119.300 0.043 0.000 2.417 254 C HA 0.625 5.085 4.460 0.000 0.000 0.324 254 C C -0.438 174.449 174.990 -0.172 0.000 1.240 254 C CA -0.906 58.121 59.018 0.016 0.000 1.632 254 C CB 1.123 28.995 27.740 0.219 0.000 2.241 254 C HN 0.458 nan 8.230 nan 0.000 0.499 255 I N 3.735 124.194 120.570 -0.185 0.000 2.306 255 I HA 0.238 4.408 4.170 0.000 0.000 0.288 255 I C 1.189 177.134 176.117 -0.286 0.000 1.036 255 I CA 0.031 61.187 61.300 -0.240 0.000 1.221 255 I CB 0.236 38.151 38.000 -0.142 0.000 1.385 255 I HN 0.901 nan 8.210 nan 0.000 0.472 256 A N 6.720 129.238 122.820 -0.503 0.000 1.873 256 A HA -0.176 4.144 4.320 0.000 0.000 0.211 256 A C 1.003 178.574 177.584 -0.022 0.000 1.218 256 A CA 1.463 53.316 52.037 -0.306 0.000 0.659 256 A CB -0.483 18.337 19.000 -0.299 0.000 0.853 256 A HN 0.746 nan 8.150 nan 0.000 0.466 257 H N -1.270 117.740 119.070 -0.100 0.000 2.649 257 H HA 0.621 5.177 4.556 0.000 0.000 0.337 257 H C -0.494 174.806 175.328 -0.046 0.000 1.282 257 H CA -0.294 55.725 56.048 -0.048 0.000 1.333 257 H CB 1.329 31.073 29.762 -0.029 0.000 1.787 257 H HN 0.666 nan 8.280 nan 0.000 0.632 258 S N 1.930 117.103 115.700 -0.879 0.000 2.556 258 S HA 0.407 4.877 4.470 0.000 0.000 0.280 258 S C -1.770 172.495 174.600 -0.557 0.000 1.141 258 S CA -1.037 56.876 58.200 -0.478 0.000 0.883 258 S CB 2.056 65.114 63.200 -0.236 0.000 1.103 258 S HN 0.729 nan 8.310 nan 0.000 0.453 259 D N 0.329 120.606 120.400 -0.205 0.000 2.665 259 D HA 0.571 5.211 4.640 0.000 0.000 0.287 259 D C -1.562 174.683 176.300 -0.091 0.000 1.266 259 D CA -0.423 53.512 54.000 -0.108 0.000 0.830 259 D CB 2.164 42.950 40.800 -0.025 0.000 1.356 259 D HN 0.871 nan 8.370 nan 0.000 0.437 260 K N 0.151 120.447 120.400 -0.173 0.000 2.469 260 K HA 0.846 5.166 4.320 0.000 0.000 0.268 260 K C -1.142 175.342 176.600 -0.193 0.000 1.027 260 K CA -0.899 55.158 56.287 -0.383 0.000 0.893 260 K CB 2.507 34.598 32.500 -0.681 0.000 1.460 260 K HN 0.443 nan 8.250 nan 0.000 0.449 261 I N 0.595 121.040 120.570 -0.207 0.000 2.639 261 I HA 0.200 4.370 4.170 0.000 0.000 0.293 261 I C -1.599 174.474 176.117 -0.073 0.000 1.762 261 I CA -0.828 60.430 61.300 -0.070 0.000 0.993 261 I CB 1.307 39.314 38.000 0.011 0.000 1.518 261 I HN 0.716 nan 8.210 nan 0.000 0.517 262 Y N 3.775 124.022 120.300 -0.088 0.000 2.357 262 Y HA 0.097 4.647 4.550 -0.000 0.000 0.340 262 Y C 1.810 177.683 175.900 -0.045 0.000 1.260 262 Y CA 0.858 58.923 58.100 -0.057 0.000 1.425 262 Y CB 0.968 39.388 38.460 -0.066 0.000 1.326 262 Y HN 0.580 nan 8.280 nan 0.000 0.580 263 S N -0.404 115.392 115.700 0.161 0.000 2.561 263 S HA -0.113 4.357 4.470 0.000 0.000 0.225 263 S C 0.857 175.523 174.600 0.110 0.000 0.977 263 S CA 0.787 59.081 58.200 0.155 0.000 0.926 263 S CB -0.379 62.907 63.200 0.143 0.000 0.769 263 S HN 0.843 nan 8.310 nan 0.000 0.533 264 N N 1.648 120.381 118.700 0.054 0.000 2.250 264 N HA 0.234 4.974 4.740 0.000 0.000 0.190 264 N C 0.591 176.021 175.510 -0.133 0.000 1.116 264 N CA 0.362 53.403 53.050 -0.015 0.000 0.881 264 N CB -0.375 38.112 38.487 0.001 0.000 1.006 264 N HN 0.403 nan 8.380 nan 0.000 0.491 265 A N 1.187 123.885 122.820 -0.203 0.000 2.615 265 A HA 0.390 4.710 4.320 0.000 0.000 0.230 265 A C 1.052 178.399 177.584 -0.396 0.000 1.062 265 A CA 0.494 52.354 52.037 -0.295 0.000 0.758 265 A CB -0.553 18.259 19.000 -0.312 0.000 0.995 265 A HN 0.381 nan 8.150 nan 0.000 0.511 266 G N -0.005 108.637 108.800 -0.263 0.000 2.690 266 G HA2 0.267 4.227 3.960 0.000 0.000 0.239 266 G HA3 0.267 4.227 3.960 0.000 0.000 0.239 266 G C 0.587 175.362 174.900 -0.209 0.000 1.233 266 G CA 0.216 45.205 45.100 -0.185 0.000 0.847 266 G HN 0.840 nan 8.290 nan 0.000 0.588 267 E N 1.206 121.391 120.200 -0.025 0.000 2.160 267 E HA -0.180 4.170 4.350 0.000 0.000 0.195 267 E C 2.896 179.559 176.600 0.104 0.000 0.991 267 E CA 1.441 57.926 56.400 0.142 0.000 0.810 267 E CB -0.121 29.662 29.700 0.139 0.000 0.742 267 E HN 0.612 nan 8.360 nan 0.000 0.466 268 K N 1.159 121.571 120.400 0.020 0.000 1.978 268 K HA -0.187 4.133 4.320 0.000 0.000 0.214 268 K C 2.182 178.792 176.600 0.017 0.000 1.049 268 K CA 1.812 58.110 56.287 0.017 0.000 0.939 268 K CB -1.319 31.175 32.500 -0.009 0.000 0.721 268 K HN 0.014 nan 8.250 nan 0.000 0.441 269 S N -0.007 115.662 115.700 -0.051 0.000 2.380 269 S HA -0.122 4.348 4.470 0.000 0.000 0.229 269 S C 1.847 176.470 174.600 0.037 0.000 1.043 269 S CA 1.549 59.715 58.200 -0.057 0.000 1.038 269 S CB -0.559 62.547 63.200 -0.157 0.000 0.872 269 S HN 0.500 nan 8.310 nan 0.000 0.456 270 F N 1.858 121.809 119.950 0.002 0.000 2.026 270 F HA -0.197 4.330 4.527 0.000 0.000 0.296 270 F C 2.617 178.411 175.800 -0.009 0.000 1.133 270 F CA 1.105 59.102 58.000 -0.005 0.000 1.188 270 F CB -0.404 38.594 39.000 -0.005 0.000 0.968 270 F HN 0.167 nan 8.300 nan 0.000 0.476 271 D N -0.024 120.502 120.400 0.210 0.000 2.133 271 D HA -0.254 4.386 4.640 0.000 0.000 0.192 271 D C 2.108 178.453 176.300 0.075 0.000 1.001 271 D CA 1.434 55.495 54.000 0.102 0.000 0.844 271 D CB -0.587 40.256 40.800 0.072 0.000 0.944 271 D HN 0.237 nan 8.370 nan 0.000 0.447 272 R N 0.196 120.739 120.500 0.072 0.000 2.105 272 R HA -0.154 4.186 4.340 0.000 0.000 0.239 272 R C 2.372 178.707 176.300 0.058 0.000 1.135 272 R CA 0.768 56.898 56.100 0.050 0.000 0.967 272 R CB -0.280 30.044 30.300 0.040 0.000 0.861 272 R HN 0.116 nan 8.270 nan 0.000 0.442 273 L N 0.550 121.826 121.223 0.087 0.000 2.056 273 L HA -0.083 4.257 4.340 0.000 0.000 0.207 273 L C 1.971 178.866 176.870 0.042 0.000 1.078 273 L CA 1.472 56.365 54.840 0.087 0.000 0.749 273 L CB -0.576 41.561 42.059 0.130 0.000 0.901 273 L HN 0.264 nan 8.230 nan 0.000 0.433 274 L N -0.311 120.932 121.223 0.034 0.000 2.046 274 L HA -0.181 4.159 4.340 0.000 0.000 0.208 274 L C 2.728 179.615 176.870 0.029 0.000 1.077 274 L CA 1.823 56.668 54.840 0.008 0.000 0.747 274 L CB -0.636 41.438 42.059 0.026 0.000 0.896 274 L HN 0.323 nan 8.230 nan 0.000 0.432 275 R N -0.020 120.497 120.500 0.028 0.000 2.113 275 R HA -0.259 4.081 4.340 0.000 0.000 0.231 275 R C 2.451 178.736 176.300 -0.025 0.000 1.129 275 R CA 2.798 58.907 56.100 0.015 0.000 0.915 275 R CB -0.571 29.735 30.300 0.010 0.000 0.837 275 R HN 0.370 nan 8.270 nan 0.000 0.430 276 K N 0.731 121.096 120.400 -0.059 0.000 2.173 276 K HA -0.174 4.146 4.320 0.000 0.000 0.207 276 K C 2.060 178.478 176.600 -0.302 0.000 1.046 276 K CA 1.980 58.142 56.287 -0.209 0.000 0.929 276 K CB -0.901 31.507 32.500 -0.152 0.000 0.720 276 K HN 0.350 nan 8.250 nan 0.000 0.453 277 L N -0.589 120.570 121.223 -0.106 0.000 2.068 277 L HA -0.073 4.267 4.340 0.000 0.000 0.204 277 L C 3.006 179.915 176.870 0.066 0.000 1.076 277 L CA 0.959 55.760 54.840 -0.065 0.000 0.753 277 L CB -0.089 41.864 42.059 -0.178 0.000 0.910 277 L HN 0.365 nan 8.230 nan 0.000 0.439 278 R N -0.009 120.589 120.500 0.164 0.000 2.083 278 R HA -0.204 4.136 4.340 0.000 0.000 0.237 278 R C 1.985 178.352 176.300 0.110 0.000 1.137 278 R CA 1.602 57.853 56.100 0.252 0.000 0.951 278 R CB -0.496 29.913 30.300 0.182 0.000 0.851 278 R HN 0.415 nan 8.270 nan 0.000 0.434 279 E N 0.255 120.475 120.200 0.033 0.000 2.301 279 E HA -0.178 4.172 4.350 0.000 0.000 0.202 279 E C 0.290 176.899 176.600 0.015 0.000 1.017 279 E CA 0.866 57.266 56.400 0.001 0.000 0.831 279 E CB 0.035 29.708 29.700 -0.045 0.000 0.742 279 E HN 0.066 nan 8.360 nan 0.000 0.491 280 R N 0.747 121.267 120.500 0.034 0.000 2.522 280 R HA 0.394 4.734 4.340 0.000 0.000 0.290 280 R C -0.497 175.876 176.300 0.122 0.000 1.216 280 R CA 0.021 56.165 56.100 0.073 0.000 1.250 280 R CB -0.028 30.314 30.300 0.069 0.000 1.143 280 R HN 0.060 nan 8.270 nan 0.000 0.553 281 L N 1.790 123.069 121.223 0.094 0.000 2.720 281 L HA 0.453 4.793 4.340 0.000 0.000 0.261 281 L C -1.623 175.278 176.870 0.052 0.000 1.046 281 L CA -1.486 53.404 54.840 0.083 0.000 0.886 281 L CB 2.808 44.896 42.059 0.048 0.000 1.493 281 L HN 0.273 nan 8.230 nan 0.000 0.407 282 P HA 0.196 nan 4.420 nan 0.000 0.236 282 P C 0.061 177.402 177.300 0.068 0.000 1.709 282 P CA 0.109 63.230 63.100 0.035 0.000 0.942 282 P CB 0.495 32.202 31.700 0.012 0.000 1.615 283 K N 0.397 120.869 120.400 0.119 0.000 2.225 283 K HA 0.436 4.756 4.320 0.000 0.000 0.204 283 K C 1.623 178.405 176.600 0.303 0.000 1.047 283 K CA 0.814 57.225 56.287 0.206 0.000 0.970 283 K CB -0.795 31.819 32.500 0.191 0.000 0.939 283 K HN 0.229 nan 8.250 nan 0.000 0.472 284 A N 1.606 124.586 122.820 0.266 0.000 3.048 284 A HA 0.342 4.662 4.320 0.000 0.000 0.264 284 A C 1.379 179.054 177.584 0.152 0.000 1.796 284 A CA 0.118 52.244 52.037 0.149 0.000 1.445 284 A CB -0.640 18.428 19.000 0.113 0.000 1.074 284 A HN 0.508 nan 8.150 nan 0.000 0.621 285 R N 0.500 121.060 120.500 0.101 0.000 2.105 285 R HA 0.108 4.448 4.340 0.000 0.000 0.214 285 R C 0.044 176.362 176.300 0.029 0.000 1.091 285 R CA 0.528 56.700 56.100 0.120 0.000 1.007 285 R CB 0.225 30.524 30.300 -0.001 0.000 0.912 285 R HN 0.373 nan 8.270 nan 0.000 0.450 286 V N 2.774 122.571 119.914 -0.195 0.000 2.421 286 V HA 0.081 4.201 4.120 0.000 0.000 0.271 286 V C -0.196 175.798 176.094 -0.167 0.000 1.031 286 V CA 0.034 62.134 62.300 -0.332 0.000 1.032 286 V CB 1.180 32.614 31.823 -0.649 0.000 1.009 286 V HN -0.020 nan 8.190 nan 0.000 0.477 287 V N 6.680 126.516 119.914 -0.130 0.000 2.348 287 V HA 0.200 4.320 4.120 0.000 0.000 0.270 287 V C 0.250 176.297 176.094 -0.078 0.000 1.037 287 V CA -0.414 61.817 62.300 -0.114 0.000 0.872 287 V CB 1.675 33.390 31.823 -0.180 0.000 1.002 287 V HN 0.626 nan 8.190 nan 0.000 0.464 288 V N 5.262 125.148 119.914 -0.047 0.000 2.370 288 V HA 0.067 4.187 4.120 0.000 0.000 0.257 288 V C 0.480 176.545 176.094 -0.049 0.000 1.064 288 V CA -0.045 62.218 62.300 -0.062 0.000 0.975 288 V CB 0.732 32.554 31.823 -0.001 0.000 1.067 288 V HN 0.978 nan 8.190 nan 0.000 0.485 289 C N 6.928 126.199 119.300 -0.048 0.000 2.146 289 C HA 0.387 4.847 4.460 0.000 0.000 0.338 289 C C 0.459 175.434 174.990 -0.025 0.000 1.074 289 C CA -0.868 58.153 59.018 0.005 0.000 1.527 289 C CB -1.243 26.541 27.740 0.073 0.000 1.915 289 C HN 0.798 nan 8.230 nan 0.000 0.453 290 F N 4.932 124.808 119.950 -0.123 0.000 2.652 290 F HA 0.348 4.875 4.527 -0.000 0.000 0.352 290 F C 0.528 176.218 175.800 -0.184 0.000 1.259 290 F CA 0.067 57.953 58.000 -0.189 0.000 1.249 290 F CB -0.339 38.523 39.000 -0.230 0.000 1.628 290 F HN 0.536 nan 8.300 nan 0.000 0.654 291 C N 2.535 121.795 119.300 -0.067 0.000 2.614 291 C HA 0.401 4.861 4.460 0.000 0.000 0.320 291 C C 0.102 175.118 174.990 0.044 0.000 1.200 291 C CA -1.225 57.789 59.018 -0.008 0.000 1.700 291 C CB 1.539 29.300 27.740 0.035 0.000 2.275 291 C HN 0.575 nan 8.230 nan 0.000 0.492 292 E N 0.726 120.982 120.200 0.093 0.000 2.390 292 E HA 0.241 4.591 4.350 0.000 0.000 0.261 292 E C 1.142 177.814 176.600 0.120 0.000 1.076 292 E CA 0.269 56.794 56.400 0.208 0.000 0.905 292 E CB 0.807 30.628 29.700 0.202 0.000 0.984 292 E HN 0.893 nan 8.360 nan 0.000 0.427 293 G N 2.475 111.346 108.800 0.118 0.000 2.529 293 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 293 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 293 G C 1.242 176.114 174.900 -0.046 0.000 1.177 293 G CA 0.754 45.870 45.100 0.026 0.000 0.773 293 G HN 0.363 nan 8.290 nan 0.000 0.573 294 M N 0.934 120.540 119.600 0.011 0.000 2.267 294 M HA -0.044 4.436 4.480 0.000 0.000 0.263 294 M C 2.593 178.921 176.300 0.046 0.000 1.063 294 M CA 1.261 56.572 55.300 0.019 0.000 1.090 294 M CB -1.502 31.139 32.600 0.068 0.000 1.392 294 M HN 0.197 nan 8.290 nan 0.000 0.422 295 T N 0.493 115.083 114.554 0.060 0.000 2.737 295 T HA -0.061 4.289 4.350 0.000 0.000 0.265 295 T C 2.093 176.734 174.700 -0.099 0.000 1.038 295 T CA 1.213 63.368 62.100 0.092 0.000 1.144 295 T CB -0.267 68.655 68.868 0.089 0.000 0.866 295 T HN 0.134 nan 8.240 nan 0.000 0.434 296 V N 1.735 121.550 119.914 -0.165 0.000 2.233 296 V HA -0.225 3.895 4.120 0.000 0.000 0.247 296 V C 2.657 178.519 176.094 -0.388 0.000 1.050 296 V CA 2.038 64.139 62.300 -0.331 0.000 1.010 296 V CB -0.645 30.835 31.823 -0.571 0.000 0.637 296 V HN 0.387 nan 8.190 nan 0.000 0.444 297 R N 0.246 120.540 120.500 -0.342 0.000 2.113 297 R HA -0.224 4.116 4.340 0.000 0.000 0.244 297 R C 2.299 178.472 176.300 -0.211 0.000 1.142 297 R CA 2.230 58.190 56.100 -0.234 0.000 0.953 297 R CB -0.942 29.253 30.300 -0.174 0.000 0.860 297 R HN 0.558 nan 8.270 nan 0.000 0.438 298 G N 1.073 109.651 108.800 -0.370 0.000 2.442 298 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 298 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 298 G C 1.297 175.512 174.900 -1.141 0.000 1.141 298 G CA 0.749 45.271 45.100 -0.964 0.000 0.763 298 G HN 0.322 nan 8.290 nan 0.000 0.554 299 L N 0.602 121.385 121.223 -0.734 0.000 2.027 299 L HA 0.135 4.475 4.340 0.000 0.000 0.206 299 L C 2.766 179.431 176.870 -0.342 0.000 1.074 299 L CA 1.263 55.816 54.840 -0.479 0.000 0.745 299 L CB -0.597 41.279 42.059 -0.305 0.000 0.898 299 L HN 0.222 nan 8.230 nan 0.000 0.433 300 L N -1.319 119.732 121.223 -0.288 0.000 2.081 300 L HA -0.244 4.096 4.340 0.000 0.000 0.212 300 L C 2.678 179.222 176.870 -0.543 0.000 1.080 300 L CA 1.532 56.204 54.840 -0.279 0.000 0.754 300 L CB -0.977 41.029 42.059 -0.087 0.000 0.893 300 L HN 0.331 nan 8.230 nan 0.000 0.433 301 S N -0.282 115.157 115.700 -0.436 0.000 2.355 301 S HA -0.144 4.326 4.470 0.000 0.000 0.222 301 S C 2.155 176.565 174.600 -0.318 0.000 1.031 301 S CA 1.155 59.072 58.200 -0.471 0.000 0.993 301 S CB -0.122 63.110 63.200 0.055 0.000 0.859 301 S HN 0.453 nan 8.310 nan 0.000 0.453 302 A N 1.018 123.687 122.820 -0.251 0.000 2.024 302 A HA -0.091 4.229 4.320 0.000 0.000 0.220 302 A C 2.121 179.632 177.584 -0.122 0.000 1.164 302 A CA 1.689 53.645 52.037 -0.135 0.000 0.643 302 A CB -0.564 18.366 19.000 -0.116 0.000 0.806 302 A HN 0.652 nan 8.150 nan 0.000 0.451 303 M N -1.997 117.496 119.600 -0.178 0.000 2.287 303 M HA 0.008 4.488 4.480 0.000 0.000 0.266 303 M C 2.250 178.450 176.300 -0.167 0.000 1.079 303 M CA 1.508 56.731 55.300 -0.128 0.000 1.146 303 M CB -0.119 32.414 32.600 -0.111 0.000 1.374 303 M HN 0.371 nan 8.290 nan 0.000 0.435 304 R N 0.822 121.149 120.500 -0.288 0.000 2.092 304 R HA -0.026 4.314 4.340 0.000 0.000 0.231 304 R C 2.031 178.241 176.300 -0.150 0.000 1.119 304 R CA 1.626 57.566 56.100 -0.267 0.000 0.970 304 R CB -0.241 29.774 30.300 -0.476 0.000 0.864 304 R HN 0.212 nan 8.270 nan 0.000 0.440 305 R N -0.505 119.917 120.500 -0.130 0.000 2.062 305 R HA -0.055 4.285 4.340 0.000 0.000 0.231 305 R C 1.681 177.954 176.300 -0.044 0.000 1.136 305 R CA 1.397 57.461 56.100 -0.061 0.000 0.948 305 R CB -0.479 29.802 30.300 -0.033 0.000 0.845 305 R HN 0.196 nan 8.270 nan 0.000 0.430 306 L N 0.728 121.923 121.223 -0.045 0.000 2.675 306 L HA 0.111 4.451 4.340 0.000 0.000 0.238 306 L C 0.957 177.805 176.870 -0.036 0.000 1.155 306 L CA 1.242 56.065 54.840 -0.029 0.000 0.881 306 L CB -0.259 41.790 42.059 -0.015 0.000 1.008 306 L HN 0.500 nan 8.230 nan 0.000 0.443 307 G N -0.739 108.031 108.800 -0.050 0.000 2.238 307 G HA2 -0.323 3.637 3.960 0.000 0.000 0.270 307 G HA3 -0.323 3.637 3.960 0.000 0.000 0.270 307 G C 0.555 175.425 174.900 -0.051 0.000 0.977 307 G CA 0.753 45.824 45.100 -0.048 0.000 0.639 307 G HN 0.788 nan 8.290 nan 0.000 0.544 308 V N -1.871 118.012 119.914 -0.052 0.000 2.732 308 V HA 0.803 4.923 4.120 0.000 0.000 0.297 308 V C 0.302 176.355 176.094 -0.069 0.000 1.060 308 V CA -0.652 61.613 62.300 -0.059 0.000 1.038 308 V CB 1.937 33.728 31.823 -0.053 0.000 1.003 308 V HN 0.688 nan 8.190 nan 0.000 0.481 309 V N 3.861 123.729 119.914 -0.076 0.000 2.711 309 V HA 0.789 4.909 4.120 0.000 0.000 0.304 309 V C 0.509 176.553 176.094 -0.084 0.000 1.097 309 V CA 0.103 62.359 62.300 -0.073 0.000 0.906 309 V CB 1.113 32.899 31.823 -0.061 0.000 1.015 309 V HN 1.814 nan 8.190 nan 0.000 0.427 310 G N 3.761 112.514 108.800 -0.078 0.000 2.531 310 G HA2 -0.155 3.805 3.960 0.000 0.000 0.283 310 G HA3 -0.155 3.805 3.960 0.000 0.000 0.283 310 G C 0.021 174.805 174.900 -0.195 0.000 1.068 310 G CA 0.441 45.487 45.100 -0.090 0.000 1.273 310 G HN 0.858 nan 8.290 nan 0.000 0.532 311 E N -1.006 118.966 120.200 -0.379 0.000 2.572 311 E HA 0.302 4.652 4.350 0.000 0.000 0.220 311 E C 0.082 176.121 176.600 -0.935 0.000 0.945 311 E CA 0.281 56.235 56.400 -0.744 0.000 1.070 311 E CB 0.765 29.795 29.700 -1.117 0.000 1.090 311 E HN 0.544 nan 8.360 nan 0.000 0.506 312 F N -0.239 119.683 119.950 -0.047 0.000 2.643 312 F HA 0.403 4.930 4.527 0.000 0.000 0.314 312 F C -0.135 175.621 175.800 -0.073 0.000 1.096 312 F CA -1.192 56.767 58.000 -0.070 0.000 0.953 312 F CB 1.640 40.602 39.000 -0.062 0.000 1.345 312 F HN -0.391 nan 8.300 nan 0.000 0.468 313 S N 2.391 118.137 115.700 0.076 0.000 2.461 313 S HA 0.576 5.046 4.470 0.000 0.000 0.322 313 S C -0.407 174.171 174.600 -0.037 0.000 1.063 313 S CA -0.673 57.513 58.200 -0.023 0.000 1.120 313 S CB 0.188 63.290 63.200 -0.164 0.000 0.968 313 S HN 0.367 nan 8.310 nan 0.000 0.467 314 L N 3.639 124.885 121.223 0.039 0.000 2.453 314 L HA 0.510 4.850 4.340 0.000 0.000 0.261 314 L C -0.168 176.667 176.870 -0.059 0.000 1.179 314 L CA -0.233 54.636 54.840 0.049 0.000 0.813 314 L CB 0.342 42.558 42.059 0.262 0.000 1.110 314 L HN 0.545 nan 8.230 nan 0.000 0.466 315 I N 1.486 122.011 120.570 -0.075 0.000 2.576 315 I HA 0.280 4.450 4.170 0.000 0.000 0.279 315 I C 0.061 176.087 176.117 -0.152 0.000 1.114 315 I CA -0.208 60.999 61.300 -0.154 0.000 1.076 315 I CB 1.650 39.575 38.000 -0.125 0.000 1.212 315 I HN 0.632 nan 8.210 nan 0.000 0.472 316 G N 3.002 111.675 108.800 -0.212 0.000 2.417 316 G HA2 0.600 4.560 3.960 0.000 0.000 0.334 316 G HA3 0.600 4.560 3.960 0.000 0.000 0.334 316 G C 0.097 174.860 174.900 -0.229 0.000 1.150 316 G CA -0.360 44.685 45.100 -0.091 0.000 0.923 316 G HN 0.565 nan 8.290 nan 0.000 0.485 317 S N -0.090 115.434 115.700 -0.292 0.000 2.633 317 S HA 0.091 4.561 4.470 0.000 0.000 0.257 317 S C 1.406 175.891 174.600 -0.192 0.000 1.265 317 S CA 0.491 58.417 58.200 -0.457 0.000 0.980 317 S CB 0.959 63.557 63.200 -1.003 0.000 1.017 317 S HN 0.751 nan 8.310 nan 0.000 0.577 318 D N -0.063 120.258 120.400 -0.131 0.000 2.263 318 D HA -0.073 4.567 4.640 0.000 0.000 0.208 318 D C 1.886 178.238 176.300 0.087 0.000 0.971 318 D CA 1.258 55.259 54.000 0.001 0.000 0.867 318 D CB -1.252 39.578 40.800 0.052 0.000 0.929 318 D HN 0.703 nan 8.370 nan 0.000 0.492 319 G N 0.110 109.013 108.800 0.171 0.000 2.507 319 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 319 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 319 G C 1.260 176.298 174.900 0.230 0.000 1.119 319 G CA 0.908 46.154 45.100 0.243 0.000 0.751 319 G HN 0.374 nan 8.290 nan 0.000 0.574 320 W N 0.944 122.241 121.300 -0.005 0.000 2.633 320 W HA 0.392 5.052 4.660 -0.000 0.000 0.295 320 W C 1.805 178.296 176.519 -0.047 0.000 1.133 320 W CA 1.485 58.826 57.345 -0.006 0.000 1.490 320 W CB -0.691 28.767 29.460 -0.003 0.000 1.127 320 W HN 0.615 nan 8.180 nan 0.000 0.538 321 A N 1.552 124.427 122.820 0.092 0.000 5.481 321 A HA -0.371 3.949 4.320 0.000 0.000 0.318 321 A C 0.866 178.282 177.584 -0.281 0.000 1.837 321 A CA 2.475 54.448 52.037 -0.107 0.000 0.717 321 A CB -2.138 16.826 19.000 -0.060 0.000 1.349 321 A HN 0.639 nan 8.150 nan 0.000 0.388 322 D N 0.154 120.287 120.400 -0.445 0.000 2.501 322 D HA 0.203 4.843 4.640 0.000 0.000 0.226 322 D C 0.328 176.168 176.300 -0.767 0.000 1.198 322 D CA -0.170 53.118 54.000 -1.188 0.000 0.830 322 D CB -0.337 39.946 40.800 -0.862 0.000 1.014 322 D HN 0.574 nan 8.370 nan 0.000 0.496 323 R N 1.152 121.530 120.500 -0.203 0.000 2.488 323 R HA -0.031 4.309 4.340 0.000 0.000 0.317 323 R C 0.712 177.092 176.300 0.134 0.000 0.941 323 R CA 0.086 56.185 56.100 -0.003 0.000 1.076 323 R CB 0.563 30.906 30.300 0.073 0.000 0.917 323 R HN 0.067 nan 8.270 nan 0.000 0.407 324 D N 2.857 123.326 120.400 0.115 0.000 2.277 324 D HA -0.125 4.515 4.640 0.000 0.000 0.208 324 D C 1.017 177.372 176.300 0.091 0.000 0.962 324 D CA 1.058 55.169 54.000 0.184 0.000 0.865 324 D CB 0.402 41.272 40.800 0.117 0.000 0.939 324 D HN 0.670 nan 8.370 nan 0.000 0.510 325 E N -0.314 119.907 120.200 0.035 0.000 2.494 325 E HA 0.006 4.356 4.350 0.000 0.000 0.193 325 E C 1.484 178.054 176.600 -0.050 0.000 1.074 325 E CA 0.197 56.586 56.400 -0.018 0.000 0.867 325 E CB 0.407 30.088 29.700 -0.032 0.000 0.924 325 E HN 0.012 nan 8.360 nan 0.000 0.502 326 V N 0.745 120.642 119.914 -0.028 0.000 2.949 326 V HA -0.024 4.096 4.120 0.000 0.000 0.245 326 V C 1.712 177.704 176.094 -0.170 0.000 1.086 326 V CA 0.828 63.052 62.300 -0.126 0.000 1.097 326 V CB 0.028 31.733 31.823 -0.196 0.000 0.762 326 V HN 0.444 nan 8.190 nan 0.000 0.470 327 I N -1.711 118.821 120.570 -0.063 0.000 4.018 327 I HA 0.279 4.449 4.170 0.000 0.000 0.337 327 I C 0.932 177.005 176.117 -0.073 0.000 1.327 327 I CA -0.179 61.085 61.300 -0.060 0.000 1.100 327 I CB -0.413 37.597 38.000 0.018 0.000 1.025 327 I HN 0.136 nan 8.210 nan 0.000 0.396 328 E N 2.670 122.814 120.200 -0.094 0.000 2.585 328 E HA 0.188 4.538 4.350 0.000 0.000 0.252 328 E C 1.370 177.856 176.600 -0.191 0.000 0.981 328 E CA 1.171 57.511 56.400 -0.099 0.000 0.943 328 E CB -0.005 29.640 29.700 -0.092 0.000 0.923 328 E HN 0.618 nan 8.360 nan 0.000 0.486 329 G N 4.700 113.449 108.800 -0.085 0.000 2.336 329 G HA2 -0.333 3.627 3.960 0.000 0.000 0.233 329 G HA3 -0.333 3.627 3.960 0.000 0.000 0.233 329 G C 0.598 175.599 174.900 0.169 0.000 1.053 329 G CA 0.383 45.458 45.100 -0.043 0.000 0.625 329 G HN 0.689 nan 8.290 nan 0.000 0.511 330 Y N 1.154 121.412 120.300 -0.069 0.000 2.658 330 Y HA 0.352 4.902 4.550 0.000 0.000 0.276 330 Y C 1.797 177.617 175.900 -0.134 0.000 1.167 330 Y CA 0.086 58.127 58.100 -0.097 0.000 1.230 330 Y CB 0.447 38.834 38.460 -0.121 0.000 1.144 330 Y HN 0.318 nan 8.280 nan 0.000 0.529 331 E N 0.196 120.403 120.200 0.012 0.000 2.492 331 E HA -0.139 4.211 4.350 0.000 0.000 0.204 331 E C 1.377 177.713 176.600 -0.440 0.000 1.073 331 E CA 0.619 56.920 56.400 -0.166 0.000 0.887 331 E CB 0.013 29.675 29.700 -0.064 0.000 0.813 331 E HN 0.331 nan 8.360 nan 0.000 0.562 332 V N 0.710 120.480 119.914 -0.240 0.000 2.735 332 V HA -0.104 4.016 4.120 0.000 0.000 0.234 332 V C 1.696 177.689 176.094 -0.169 0.000 1.121 332 V CA 0.872 63.016 62.300 -0.262 0.000 1.160 332 V CB -0.091 31.672 31.823 -0.100 0.000 0.908 332 V HN 0.256 nan 8.190 nan 0.000 0.495 333 E N 1.664 121.794 120.200 -0.116 0.000 2.515 333 E HA 0.006 4.356 4.350 0.000 0.000 0.201 333 E C 1.499 178.074 176.600 -0.041 0.000 1.071 333 E CA 1.089 57.438 56.400 -0.085 0.000 0.880 333 E CB -0.186 29.438 29.700 -0.128 0.000 0.828 333 E HN 0.553 nan 8.360 nan 0.000 0.540 334 A N 1.251 124.041 122.820 -0.049 0.000 1.944 334 A HA 0.007 4.327 4.320 0.000 0.000 0.207 334 A C 1.175 178.794 177.584 0.059 0.000 1.265 334 A CA 0.125 52.190 52.037 0.047 0.000 0.712 334 A CB -0.460 18.566 19.000 0.043 0.000 0.915 334 A HN 0.284 nan 8.150 nan 0.000 0.470 335 N N -0.310 118.337 118.700 -0.089 0.000 2.138 335 N HA 0.223 4.963 4.740 0.000 0.000 0.271 335 N C 1.042 176.565 175.510 0.021 0.000 1.272 335 N CA 2.030 55.034 53.050 -0.076 0.000 0.819 335 N CB 0.154 38.528 38.487 -0.189 0.000 1.052 335 N HN 0.881 nan 8.380 nan 0.000 0.479 336 G N 1.014 109.841 108.800 0.044 0.000 2.313 336 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 336 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 336 G C 0.552 175.469 174.900 0.028 0.000 1.023 336 G CA 0.058 45.190 45.100 0.053 0.000 0.626 336 G HN 0.948 nan 8.290 nan 0.000 0.503 337 G N -0.105 108.711 108.800 0.026 0.000 2.716 337 G HA2 0.491 4.451 3.960 0.000 0.000 0.251 337 G HA3 0.491 4.451 3.960 0.000 0.000 0.251 337 G C -0.204 174.586 174.900 -0.183 0.000 1.224 337 G CA 0.215 45.278 45.100 -0.062 0.000 0.891 337 G HN 0.847 nan 8.290 nan 0.000 0.561 338 I N 0.091 120.491 120.570 -0.284 0.000 2.533 338 I HA 0.352 4.522 4.170 0.000 0.000 0.290 338 I C 0.036 175.903 176.117 -0.417 0.000 1.056 338 I CA -0.651 60.490 61.300 -0.266 0.000 1.057 338 I CB 2.669 40.576 38.000 -0.156 0.000 1.240 338 I HN 0.635 nan 8.210 nan 0.000 0.423 339 T N 3.879 118.193 114.554 -0.400 0.000 2.912 339 T HA 0.642 4.992 4.350 0.000 0.000 0.288 339 T C -0.451 174.109 174.700 -0.233 0.000 1.030 339 T CA -0.808 61.033 62.100 -0.433 0.000 1.020 339 T CB 1.958 70.476 68.868 -0.583 0.000 1.056 339 T HN 0.162 nan 8.240 nan 0.000 0.480 340 I N 2.811 123.253 120.570 -0.215 0.000 2.331 340 I HA 0.480 4.650 4.170 0.000 0.000 0.292 340 I C 0.227 176.329 176.117 -0.025 0.000 0.998 340 I CA -0.587 60.626 61.300 -0.145 0.000 1.267 340 I CB 1.106 38.934 38.000 -0.286 0.000 1.386 340 I HN 0.764 nan 8.210 nan 0.000 0.476 341 K N 7.377 127.826 120.400 0.081 0.000 2.422 341 K HA 0.427 4.747 4.320 0.000 0.000 0.251 341 K C -1.414 175.265 176.600 0.131 0.000 0.933 341 K CA -0.730 55.603 56.287 0.077 0.000 0.798 341 K CB 2.135 34.607 32.500 -0.046 0.000 1.238 341 K HN 0.449 nan 8.250 nan 0.000 0.428 342 L N 3.403 124.651 121.223 0.040 0.000 2.534 342 L HA 0.062 4.402 4.340 0.000 0.000 0.271 342 L C 1.021 177.832 176.870 -0.097 0.000 1.178 342 L CA 0.386 55.158 54.840 -0.114 0.000 0.907 342 L CB 0.397 42.455 42.059 -0.003 0.000 1.164 342 L HN 0.583 nan 8.230 nan 0.000 0.482 343 Q N 3.072 122.816 119.800 -0.092 0.000 2.325 343 Q HA 0.077 4.417 4.340 0.000 0.000 0.256 343 Q C -0.552 175.324 176.000 -0.207 0.000 1.142 343 Q CA 0.051 55.802 55.803 -0.086 0.000 0.902 343 Q CB 0.527 29.279 28.738 0.023 0.000 1.350 343 Q HN 0.547 nan 8.270 nan 0.000 0.449 344 S N 6.401 121.895 115.700 -0.343 0.000 2.745 344 S HA 0.444 4.914 4.470 0.000 0.000 0.283 344 S C -2.244 172.158 174.600 -0.331 0.000 1.170 344 S CA -1.325 56.536 58.200 -0.564 0.000 1.119 344 S CB 0.862 63.489 63.200 -0.955 0.000 1.035 344 S HN 0.597 nan 8.310 nan 0.000 0.483 345 P HA 0.173 nan 4.420 nan 0.000 0.271 345 P C 0.046 177.265 177.300 -0.135 0.000 1.244 345 P CA -0.336 62.685 63.100 -0.132 0.000 0.793 345 P CB 0.602 32.264 31.700 -0.063 0.000 0.984 346 E N -0.536 119.613 120.200 -0.085 0.000 2.605 346 E HA 0.306 4.656 4.350 0.000 0.000 0.255 346 E C -0.968 175.612 176.600 -0.034 0.000 1.369 346 E CA -0.621 55.739 56.400 -0.067 0.000 1.017 346 E CB 0.503 30.187 29.700 -0.028 0.000 1.086 346 E HN 0.158 nan 8.360 nan 0.000 0.605 347 V N 1.214 121.128 119.914 0.001 0.000 2.624 347 V HA 0.287 4.407 4.120 0.000 0.000 0.294 347 V C 0.897 177.059 176.094 0.113 0.000 1.077 347 V CA -0.004 62.324 62.300 0.047 0.000 0.905 347 V CB 0.918 32.751 31.823 0.017 0.000 1.025 347 V HN 0.827 nan 8.190 nan 0.000 0.440 348 R N 2.328 122.896 120.500 0.113 0.000 2.062 348 R HA -0.057 4.283 4.340 0.000 0.000 0.229 348 R C 2.290 178.676 176.300 0.144 0.000 1.128 348 R CA 2.048 58.224 56.100 0.128 0.000 0.960 348 R CB -1.071 29.289 30.300 0.101 0.000 0.855 348 R HN 0.745 nan 8.270 nan 0.000 0.432 349 S N -0.445 115.342 115.700 0.145 0.000 2.421 349 S HA -0.223 4.247 4.470 0.000 0.000 0.239 349 S C 1.680 176.313 174.600 0.055 0.000 1.054 349 S CA 2.008 60.299 58.200 0.152 0.000 1.035 349 S CB -0.545 62.795 63.200 0.233 0.000 0.840 349 S HN 0.665 nan 8.310 nan 0.000 0.475 350 F N 1.343 121.243 119.950 -0.083 0.000 2.416 350 F HA 0.084 4.611 4.527 -0.000 0.000 0.296 350 F C 1.754 177.579 175.800 0.043 0.000 1.099 350 F CA 1.171 59.090 58.000 -0.136 0.000 1.427 350 F CB -0.153 38.801 39.000 -0.076 0.000 1.079 350 F HN 0.160 nan 8.300 nan 0.000 0.536 351 D N 0.359 120.865 120.400 0.178 0.000 2.103 351 D HA -0.160 4.480 4.640 0.000 0.000 0.199 351 D C 1.838 178.125 176.300 -0.021 0.000 0.978 351 D CA 1.353 55.418 54.000 0.108 0.000 0.829 351 D CB -0.505 40.417 40.800 0.203 0.000 0.981 351 D HN 0.272 nan 8.370 nan 0.000 0.464 352 D N -0.454 119.960 120.400 0.022 0.000 2.182 352 D HA -0.187 4.453 4.640 0.000 0.000 0.201 352 D C 1.825 178.129 176.300 0.008 0.000 0.986 352 D CA 0.771 54.784 54.000 0.021 0.000 0.847 352 D CB -0.086 40.753 40.800 0.065 0.000 0.942 352 D HN 0.301 nan 8.370 nan 0.000 0.467 353 Y N 0.181 120.380 120.300 -0.168 0.000 2.177 353 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 353 Y C 2.092 177.865 175.900 -0.212 0.000 1.117 353 Y CA 0.824 58.812 58.100 -0.187 0.000 1.114 353 Y CB -0.809 37.463 38.460 -0.313 0.000 1.017 353 Y HN -0.163 nan 8.280 nan 0.000 0.505 354 F N 0.835 120.328 119.950 -0.761 0.000 2.046 354 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 354 F C 2.100 177.645 175.800 -0.425 0.000 1.123 354 F CA 2.065 59.612 58.000 -0.755 0.000 1.199 354 F CB -0.842 37.691 39.000 -0.780 0.000 0.972 354 F HN 0.076 nan 8.300 nan 0.000 0.474 355 L N -0.102 120.907 121.223 -0.356 0.000 2.189 355 L HA -0.257 4.083 4.340 0.000 0.000 0.214 355 L C 1.768 178.486 176.870 -0.254 0.000 1.097 355 L CA 1.540 56.178 54.840 -0.337 0.000 0.764 355 L CB -0.671 41.237 42.059 -0.252 0.000 0.900 355 L HN 0.114 nan 8.230 nan 0.000 0.436 356 K N 0.144 120.401 120.400 -0.238 0.000 2.504 356 K HA 0.180 4.500 4.320 0.000 0.000 0.199 356 K C 0.044 176.541 176.600 -0.170 0.000 1.028 356 K CA -0.151 56.045 56.287 -0.151 0.000 1.164 356 K CB 0.066 32.508 32.500 -0.097 0.000 0.877 356 K HN 0.221 nan 8.250 nan 0.000 0.508 357 L N 2.189 123.261 121.223 -0.252 0.000 2.361 357 L HA 0.125 4.465 4.340 0.000 0.000 0.278 357 L C 0.375 177.306 176.870 0.102 0.000 1.113 357 L CA 0.014 54.733 54.840 -0.202 0.000 0.849 357 L CB 0.430 42.286 42.059 -0.339 0.000 1.155 357 L HN 0.085 nan 8.230 nan 0.000 0.452 358 R N 2.251 122.767 120.500 0.027 0.000 2.643 358 R HA 0.214 4.554 4.340 0.000 0.000 0.272 358 R C 0.642 176.957 176.300 0.026 0.000 0.995 358 R CA -1.002 55.124 56.100 0.044 0.000 1.032 358 R CB 1.413 31.689 30.300 -0.040 0.000 1.126 358 R HN 0.419 nan 8.270 nan 0.000 0.505 359 L N 1.383 122.457 121.223 -0.249 0.000 2.201 359 L HA -0.104 4.236 4.340 0.000 0.000 0.212 359 L C 0.774 177.575 176.870 -0.115 0.000 1.105 359 L CA 1.964 56.631 54.840 -0.289 0.000 0.775 359 L CB -0.223 41.306 42.059 -0.883 0.000 0.913 359 L HN 0.637 nan 8.230 nan 0.000 0.440 360 D N -2.500 117.829 120.400 -0.119 0.000 2.379 360 D HA 0.005 4.645 4.640 0.000 0.000 0.208 360 D C 1.795 178.060 176.300 -0.058 0.000 1.065 360 D CA 1.080 55.035 54.000 -0.074 0.000 0.848 360 D CB 0.137 40.890 40.800 -0.079 0.000 0.949 360 D HN 0.463 nan 8.370 nan 0.000 0.509 361 T N -1.841 112.672 114.554 -0.069 0.000 3.040 361 T HA -0.022 4.328 4.350 0.000 0.000 0.252 361 T C 1.006 175.650 174.700 -0.092 0.000 1.064 361 T CA -0.183 61.875 62.100 -0.070 0.000 1.110 361 T CB -0.241 68.588 68.868 -0.066 0.000 0.921 361 T HN -0.201 nan 8.240 nan 0.000 0.480 362 N N 3.041 121.660 118.700 -0.136 0.000 2.421 362 N HA 0.149 4.889 4.740 0.000 0.000 0.260 362 N C 1.077 176.532 175.510 -0.091 0.000 1.173 362 N CA 0.415 53.344 53.050 -0.202 0.000 0.960 362 N CB 0.818 38.973 38.487 -0.553 0.000 1.273 362 N HN 0.514 nan 8.380 nan 0.000 0.497 363 T N 0.167 114.667 114.554 -0.090 0.000 3.014 363 T HA 0.024 4.374 4.350 0.000 0.000 0.250 363 T C 1.418 176.066 174.700 -0.088 0.000 1.060 363 T CA 0.041 62.101 62.100 -0.066 0.000 1.040 363 T CB 0.002 68.827 68.868 -0.072 0.000 0.971 363 T HN 0.569 nan 8.240 nan 0.000 0.497 364 R N 0.474 120.878 120.500 -0.160 0.000 2.280 364 R HA 0.230 4.570 4.340 0.000 0.000 0.195 364 R C 0.664 176.967 176.300 0.004 0.000 0.935 364 R CA -0.004 55.957 56.100 -0.233 0.000 1.033 364 R CB -0.304 29.587 30.300 -0.681 0.000 0.964 364 R HN 0.147 nan 8.270 nan 0.000 0.489 365 N N 2.767 121.561 118.700 0.156 0.000 3.105 365 N HA 0.144 4.884 4.740 0.000 0.000 0.256 365 N C -1.777 173.884 175.510 0.252 0.000 1.174 365 N CA -2.565 50.721 53.050 0.394 0.000 1.030 365 N CB 1.173 39.990 38.487 0.551 0.000 1.305 365 N HN 0.004 nan 8.380 nan 0.000 0.509 366 P HA -0.161 nan 4.420 nan 0.000 0.219 366 P C 1.028 178.322 177.300 -0.010 0.000 1.145 366 P CA 1.238 64.252 63.100 -0.143 0.000 0.813 366 P CB 0.121 31.555 31.700 -0.443 0.000 0.771 367 W N -1.728 119.772 121.300 0.333 0.000 2.481 367 W HA 0.012 4.672 4.660 0.000 0.000 0.293 367 W C 2.145 178.929 176.519 0.443 0.000 1.201 367 W CA -0.164 57.394 57.345 0.355 0.000 1.328 367 W CB -1.675 27.989 29.460 0.341 0.000 1.112 367 W HN -0.111 nan 8.180 nan 0.000 0.546 368 F N 1.340 121.636 119.950 0.576 0.000 2.104 368 F HA -0.328 4.199 4.527 -0.000 0.000 0.289 368 F C -0.559 175.536 175.800 0.492 0.000 1.115 368 F CA 3.057 61.403 58.000 0.577 0.000 1.273 368 F CB -2.164 37.093 39.000 0.429 0.000 0.933 368 F HN -0.209 nan 8.300 nan 0.000 0.517 369 P HA -0.278 nan 4.420 nan 0.000 0.214 369 P C 1.660 179.061 177.300 0.168 0.000 1.172 369 P CA 2.755 65.953 63.100 0.164 0.000 0.925 369 P CB -0.263 31.476 31.700 0.064 0.000 0.793 370 E N -1.463 118.877 120.200 0.233 0.000 2.065 370 E HA -0.274 4.076 4.350 0.000 0.000 0.201 370 E C 1.941 178.706 176.600 0.276 0.000 1.016 370 E CA 1.353 57.901 56.400 0.246 0.000 0.818 370 E CB -0.737 29.157 29.700 0.323 0.000 0.749 370 E HN 0.095 nan 8.360 nan 0.000 0.453 371 F N 1.421 121.476 119.950 0.175 0.000 2.069 371 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 371 F C 2.145 177.986 175.800 0.068 0.000 1.113 371 F CA 2.009 60.066 58.000 0.095 0.000 1.214 371 F CB -0.954 38.103 39.000 0.095 0.000 0.978 371 F HN 0.290 nan 8.300 nan 0.000 0.474 372 W N 1.804 122.723 121.300 -0.636 0.000 2.325 372 W HA -0.282 4.378 4.660 0.000 0.000 0.299 372 W C 2.225 178.590 176.519 -0.258 0.000 1.215 372 W CA 2.468 59.418 57.345 -0.658 0.000 1.244 372 W CB -0.756 28.446 29.460 -0.430 0.000 1.140 372 W HN 0.292 nan 8.180 nan 0.000 0.523 373 Q N -1.499 118.399 119.800 0.163 0.000 1.990 373 Q HA -0.272 4.068 4.340 0.000 0.000 0.200 373 Q C 2.484 178.568 176.000 0.141 0.000 0.980 373 Q CA 1.877 57.811 55.803 0.217 0.000 0.832 373 Q CB -1.078 27.839 28.738 0.299 0.000 0.897 373 Q HN 0.282 nan 8.270 nan 0.000 0.427 374 H N 0.514 119.669 119.070 0.142 0.000 2.422 374 H HA -0.133 4.423 4.556 0.000 0.000 0.298 374 H C 2.071 177.300 175.328 -0.165 0.000 1.098 374 H CA 1.709 57.856 56.048 0.165 0.000 1.315 374 H CB 0.277 30.136 29.762 0.162 0.000 1.382 374 H HN -0.019 nan 8.280 nan 0.000 0.523 375 R N -0.010 120.267 120.500 -0.371 0.000 2.148 375 R HA -0.069 4.271 4.340 0.000 0.000 0.227 375 R C 0.994 176.619 176.300 -1.124 0.000 1.103 375 R CA 1.394 57.006 56.100 -0.814 0.000 0.983 375 R CB -0.459 28.953 30.300 -1.479 0.000 0.874 375 R HN 0.303 nan 8.270 nan 0.000 0.451 376 F N -0.005 119.622 119.950 -0.539 0.000 2.781 376 F HA 0.300 4.827 4.527 -0.000 0.000 0.322 376 F C -0.254 175.199 175.800 -0.578 0.000 1.108 376 F CA -0.637 57.059 58.000 -0.507 0.000 1.179 376 F CB 0.303 38.988 39.000 -0.525 0.000 1.072 376 F HN -0.126 nan 8.300 nan 0.000 0.545 377 Q N 1.230 120.570 119.800 -0.767 0.000 2.434 377 Q HA -0.215 4.125 4.340 0.000 0.000 0.366 377 Q C -0.530 174.764 176.000 -1.178 0.000 1.398 377 Q CA 0.615 55.334 55.803 -1.807 0.000 1.074 377 Q CB -1.963 26.034 28.738 -1.234 0.000 1.236 377 Q HN 0.579 nan 8.270 nan 0.000 0.329 378 c N -1.193 117.033 118.600 -0.623 0.000 3.307 378 c HA 0.868 5.438 4.570 0.000 0.000 0.333 378 c C -0.475 173.745 174.090 0.216 0.000 1.291 378 c CA -1.251 55.042 56.329 -0.059 0.000 1.273 378 c CB 2.079 44.572 42.510 -0.030 0.000 1.580 378 c HN 0.834 nan 8.230 nan 0.000 0.481 379 R N 1.195 121.820 120.500 0.208 0.000 2.854 379 R HA 0.895 5.235 4.340 0.000 0.000 0.271 379 R C -1.637 174.732 176.300 0.115 0.000 0.996 379 R CA -0.764 55.450 56.100 0.190 0.000 0.961 379 R CB 1.175 31.583 30.300 0.180 0.000 1.182 379 R HN 0.777 nan 8.270 nan 0.000 0.479 380 L N 1.722 123.000 121.223 0.091 0.000 2.307 380 L HA 0.430 4.770 4.340 0.000 0.000 0.282 380 L C -2.103 174.825 176.870 0.097 0.000 1.051 380 L CA -2.498 52.389 54.840 0.077 0.000 0.804 380 L CB 1.684 43.776 42.059 0.054 0.000 1.197 380 L HN 0.456 nan 8.230 nan 0.000 0.431 381 P HA -0.002 nan 4.420 nan 0.000 0.257 381 P C 0.460 177.808 177.300 0.080 0.000 1.189 381 P CA 0.324 63.463 63.100 0.065 0.000 0.780 381 P CB 0.380 32.105 31.700 0.042 0.000 0.772 382 G N 2.828 111.674 108.800 0.077 0.000 2.334 382 G HA2 -0.242 3.718 3.960 0.000 0.000 0.279 382 G HA3 -0.242 3.718 3.960 0.000 0.000 0.279 382 G C -0.151 174.811 174.900 0.104 0.000 0.918 382 G CA -0.037 45.107 45.100 0.074 0.000 1.314 382 G HN 0.765 nan 8.290 nan 0.000 0.463 383 H N 0.473 119.561 119.070 0.030 0.000 2.529 383 H HA 0.570 5.126 4.556 0.000 0.000 0.348 383 H C 1.567 176.920 175.328 0.042 0.000 1.079 383 H CA -0.052 56.015 56.048 0.033 0.000 1.198 383 H CB 1.120 30.905 29.762 0.038 0.000 1.521 383 H HN 0.672 nan 8.280 nan 0.000 0.514 384 L N 4.547 125.918 121.223 0.246 0.000 2.357 384 L HA -0.069 4.271 4.340 0.000 0.000 0.220 384 L C 1.397 178.453 176.870 0.310 0.000 1.123 384 L CA 2.034 57.005 54.840 0.217 0.000 0.782 384 L CB -1.270 40.842 42.059 0.087 0.000 0.910 384 L HN 0.636 nan 8.230 nan 0.000 0.442 385 L N -0.462 121.062 121.223 0.501 0.000 3.209 385 L HA 0.335 4.675 4.340 0.000 0.000 0.279 385 L C 0.639 177.531 176.870 0.037 0.000 1.301 385 L CA -0.285 54.650 54.840 0.158 0.000 1.004 385 L CB 0.405 42.498 42.059 0.057 0.000 1.402 385 L HN 0.546 nan 8.230 nan 0.000 0.577 386 E N 1.136 121.394 120.200 0.096 0.000 2.331 386 E HA 0.141 4.491 4.350 0.000 0.000 0.272 386 E C -0.457 176.179 176.600 0.060 0.000 1.036 386 E CA -0.336 56.108 56.400 0.074 0.000 0.864 386 E CB 0.958 30.716 29.700 0.096 0.000 1.035 386 E HN 0.200 nan 8.360 nan 0.000 0.408 387 N N 3.584 122.314 118.700 0.051 0.000 2.430 387 N HA 0.201 4.941 4.740 0.000 0.000 0.292 387 N C -1.912 173.548 175.510 -0.083 0.000 1.051 387 N CA -1.500 51.532 53.050 -0.029 0.000 0.917 387 N CB 1.694 40.132 38.487 -0.082 0.000 1.164 387 N HN 0.425 nan 8.380 nan 0.000 0.484 388 P HA 0.121 nan 4.420 nan 0.000 0.255 388 P C -0.005 177.194 177.300 -0.168 0.000 1.248 388 P CA 0.369 63.411 63.100 -0.096 0.000 0.807 388 P CB 0.586 32.251 31.700 -0.058 0.000 1.150 389 N N -0.307 118.166 118.700 -0.378 0.000 2.336 389 N HA 0.103 4.843 4.740 0.000 0.000 0.189 389 N C 0.252 175.489 175.510 -0.455 0.000 1.113 389 N CA 0.420 53.174 53.050 -0.494 0.000 0.858 389 N CB 0.110 38.175 38.487 -0.704 0.000 0.970 389 N HN 0.291 nan 8.380 nan 0.000 0.471 390 F N -0.178 119.780 119.950 0.013 0.000 2.579 390 F HA 0.411 4.938 4.527 0.000 0.000 0.324 390 F C 1.372 177.178 175.800 0.011 0.000 1.058 390 F CA -1.007 56.997 58.000 0.007 0.000 0.944 390 F CB 2.189 41.194 39.000 0.008 0.000 1.245 390 F HN -0.378 nan 8.300 nan 0.000 0.477 391 K N 0.265 120.799 120.400 0.223 0.000 2.380 391 K HA 0.118 4.438 4.320 0.000 0.000 0.200 391 K C 0.321 176.975 176.600 0.090 0.000 1.201 391 K CA -0.076 56.282 56.287 0.118 0.000 0.916 391 K CB 0.443 32.991 32.500 0.080 0.000 1.187 391 K HN 0.488 nan 8.250 nan 0.000 0.498 392 K N 1.200 121.644 120.400 0.074 0.000 2.284 392 K HA 0.234 4.554 4.320 0.000 0.000 0.243 392 K C 0.074 176.702 176.600 0.047 0.000 1.075 392 K CA -0.312 55.998 56.287 0.037 0.000 0.868 392 K CB 0.378 32.879 32.500 0.001 0.000 1.157 392 K HN -0.264 nan 8.250 nan 0.000 0.512 393 V N 0.224 120.153 119.914 0.026 0.000 2.680 393 V HA 0.145 4.265 4.120 0.000 0.000 0.309 393 V C -0.564 175.543 176.094 0.021 0.000 1.052 393 V CA -1.087 61.232 62.300 0.032 0.000 0.908 393 V CB 1.756 33.592 31.823 0.022 0.000 1.001 393 V HN 0.887 nan 8.190 nan 0.000 0.431 394 c N 2.747 121.374 118.600 0.044 0.000 2.464 394 c HA 0.270 4.840 4.570 0.000 0.000 0.370 394 c C 1.985 176.086 174.090 0.018 0.000 1.267 394 c CA 0.025 56.390 56.329 0.061 0.000 1.781 394 c CB -0.178 42.434 42.510 0.169 0.000 2.431 394 c HN 1.046 nan 8.230 nan 0.000 0.556 395 T N -0.587 113.962 114.554 -0.008 0.000 3.163 395 T HA 0.123 4.473 4.350 0.000 0.000 0.260 395 T C 1.548 176.227 174.700 -0.036 0.000 1.156 395 T CA 0.824 62.908 62.100 -0.027 0.000 1.072 395 T CB -0.373 68.470 68.868 -0.040 0.000 0.937 395 T HN 1.580 nan 8.240 nan 0.000 0.528 396 G N 1.432 110.225 108.800 -0.012 0.000 2.203 396 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 396 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 396 G C 0.743 175.634 174.900 -0.015 0.000 1.012 396 G CA 0.435 45.474 45.100 -0.101 0.000 0.749 396 G HN 0.563 nan 8.290 nan 0.000 0.512 397 N N -0.392 118.321 118.700 0.022 0.000 2.360 397 N HA 0.071 4.811 4.740 0.000 0.000 0.211 397 N C 0.465 175.932 175.510 -0.071 0.000 1.147 397 N CA 0.346 53.389 53.050 -0.011 0.000 0.866 397 N CB 0.404 38.866 38.487 -0.042 0.000 1.206 397 N HN 0.569 nan 8.380 nan 0.000 0.478 398 E N 1.224 121.289 120.200 -0.225 0.000 2.653 398 E HA -0.023 4.327 4.350 0.000 0.000 0.264 398 E C -0.314 176.028 176.600 -0.429 0.000 0.949 398 E CA 0.680 56.783 56.400 -0.495 0.000 0.953 398 E CB 0.296 29.286 29.700 -1.183 0.000 0.925 398 E HN -0.071 nan 8.360 nan 0.000 0.475 399 S N 2.739 118.306 115.700 -0.222 0.000 2.422 399 S HA 0.170 4.640 4.470 0.000 0.000 0.298 399 S C 1.020 175.629 174.600 0.016 0.000 1.118 399 S CA -0.613 57.534 58.200 -0.089 0.000 1.083 399 S CB 0.387 63.562 63.200 -0.041 0.000 0.971 399 S HN 0.428 nan 8.310 nan 0.000 0.478 400 L N 2.741 123.978 121.223 0.024 0.000 2.651 400 L HA -0.115 4.225 4.340 0.000 0.000 0.236 400 L C 2.072 178.971 176.870 0.048 0.000 1.173 400 L CA 0.934 55.820 54.840 0.077 0.000 0.843 400 L CB -0.490 41.536 42.059 -0.054 0.000 0.964 400 L HN 0.697 nan 8.230 nan 0.000 0.454 401 E N 0.707 120.921 120.200 0.024 0.000 2.152 401 E HA -0.127 4.223 4.350 0.000 0.000 0.192 401 E C 0.578 177.263 176.600 0.141 0.000 0.983 401 E CA 0.153 56.586 56.400 0.056 0.000 0.818 401 E CB 0.006 29.722 29.700 0.027 0.000 0.758 401 E HN 0.642 nan 8.360 nan 0.000 0.467 402 E N 1.844 122.108 120.200 0.107 0.000 2.417 402 E HA -0.092 4.258 4.350 0.000 0.000 0.261 402 E C -0.163 176.495 176.600 0.097 0.000 1.000 402 E CA 0.174 56.628 56.400 0.090 0.000 0.919 402 E CB 0.028 29.768 29.700 0.067 0.000 0.955 402 E HN 0.140 nan 8.360 nan 0.000 0.455 403 N N 2.010 120.758 118.700 0.080 0.000 2.725 403 N HA -0.289 4.451 4.740 0.000 0.000 0.249 403 N C -1.196 174.370 175.510 0.093 0.000 1.103 403 N CA 0.053 53.135 53.050 0.054 0.000 0.707 403 N CB -0.727 37.766 38.487 0.009 0.000 1.043 403 N HN 0.657 nan 8.380 nan 0.000 0.553 404 Y N 0.595 120.914 120.300 0.030 0.000 2.335 404 Y HA 0.494 5.044 4.550 0.000 0.000 0.331 404 Y C -0.419 175.506 175.900 0.042 0.000 1.094 404 Y CA -0.154 57.980 58.100 0.058 0.000 1.253 404 Y CB 0.995 39.518 38.460 0.104 0.000 1.203 404 Y HN -0.055 nan 8.280 nan 0.000 0.508 405 V N 6.854 126.285 119.914 -0.806 0.000 2.623 405 V HA 0.237 4.357 4.120 0.000 0.000 0.304 405 V C -0.614 174.957 176.094 -0.873 0.000 1.054 405 V CA -1.152 60.745 62.300 -0.673 0.000 0.882 405 V CB 1.641 33.284 31.823 -0.299 0.000 1.002 405 V HN 0.775 nan 8.190 nan 0.000 0.424 406 Q N 2.369 121.763 119.800 -0.676 0.000 2.288 406 Q HA 0.161 4.501 4.340 0.000 0.000 0.254 406 Q C -0.132 175.692 176.000 -0.294 0.000 0.932 406 Q CA -0.523 55.040 55.803 -0.400 0.000 0.902 406 Q CB 1.035 29.678 28.738 -0.158 0.000 1.203 406 Q HN 0.847 nan 8.270 nan 0.000 0.415 407 D N 1.994 122.220 120.400 -0.291 0.000 2.662 407 D HA -0.126 4.514 4.640 0.000 0.000 0.233 407 D C 0.955 177.097 176.300 -0.263 0.000 1.129 407 D CA 0.876 54.713 54.000 -0.272 0.000 0.851 407 D CB 0.817 41.407 40.800 -0.351 0.000 1.152 407 D HN 0.610 nan 8.370 nan 0.000 0.507 408 S N 3.998 119.571 115.700 -0.212 0.000 2.419 408 S HA -0.173 4.297 4.470 0.000 0.000 0.235 408 S C 1.351 175.798 174.600 -0.254 0.000 1.019 408 S CA 0.699 58.773 58.200 -0.209 0.000 0.982 408 S CB -0.034 63.071 63.200 -0.158 0.000 0.789 408 S HN 0.458 nan 8.310 nan 0.000 0.490 409 K N 0.107 120.363 120.400 -0.240 0.000 2.374 409 K HA 0.328 4.648 4.320 0.000 0.000 0.196 409 K C 1.434 177.893 176.600 -0.234 0.000 1.023 409 K CA 0.045 56.216 56.287 -0.192 0.000 1.103 409 K CB -0.284 32.211 32.500 -0.009 0.000 0.848 409 K HN 0.414 nan 8.250 nan 0.000 0.528 410 M N 1.340 120.740 119.600 -0.333 0.000 2.352 410 M HA -0.216 4.264 4.480 0.000 0.000 0.260 410 M C 1.953 178.083 176.300 -0.284 0.000 1.068 410 M CA 2.468 57.529 55.300 -0.398 0.000 1.082 410 M CB -1.271 31.038 32.600 -0.487 0.000 1.262 410 M HN 0.241 nan 8.290 nan 0.000 0.444 411 G N -0.631 108.004 108.800 -0.274 0.000 2.679 411 G HA2 -0.311 3.649 3.960 0.000 0.000 0.222 411 G HA3 -0.311 3.649 3.960 0.000 0.000 0.222 411 G C 1.330 176.232 174.900 0.002 0.000 1.164 411 G CA 1.594 46.592 45.100 -0.171 0.000 0.769 411 G HN 0.508 nan 8.290 nan 0.000 0.610 412 F N 0.560 120.480 119.950 -0.049 0.000 2.069 412 F HA -0.089 4.438 4.527 0.000 0.000 0.298 412 F C 2.962 178.765 175.800 0.005 0.000 1.113 412 F CA 0.485 58.495 58.000 0.017 0.000 1.214 412 F CB -1.323 37.712 39.000 0.059 0.000 0.978 412 F HN 0.015 nan 8.300 nan 0.000 0.474 413 V N 0.860 120.795 119.914 0.035 0.000 2.214 413 V HA -0.350 3.770 4.120 0.000 0.000 0.247 413 V C 2.471 178.523 176.094 -0.069 0.000 1.051 413 V CA 2.256 64.423 62.300 -0.222 0.000 1.003 413 V CB -0.781 30.741 31.823 -0.501 0.000 0.635 413 V HN 0.265 nan 8.190 nan 0.000 0.447 414 I N 0.189 120.701 120.570 -0.098 0.000 2.103 414 I HA -0.393 3.777 4.170 0.000 0.000 0.241 414 I C 2.430 178.562 176.117 0.025 0.000 1.036 414 I CA 2.228 63.481 61.300 -0.078 0.000 1.300 414 I CB -0.784 37.179 38.000 -0.061 0.000 1.010 414 I HN 0.420 nan 8.210 nan 0.000 0.406 415 N N 0.759 119.565 118.700 0.177 0.000 2.104 415 N HA -0.168 4.572 4.740 0.000 0.000 0.190 415 N C 1.892 177.612 175.510 0.349 0.000 1.024 415 N CA 1.723 54.981 53.050 0.346 0.000 0.853 415 N CB -0.318 38.416 38.487 0.413 0.000 1.008 415 N HN 0.445 nan 8.380 nan 0.000 0.424 416 A N 1.564 124.544 122.820 0.267 0.000 1.892 416 A HA -0.161 4.159 4.320 0.000 0.000 0.218 416 A C 2.360 180.064 177.584 0.199 0.000 1.188 416 A CA 1.218 53.408 52.037 0.255 0.000 0.631 416 A CB -0.798 18.339 19.000 0.229 0.000 0.822 416 A HN 0.250 nan 8.150 nan 0.000 0.447 417 I N -2.169 118.470 120.570 0.115 0.000 2.076 417 I HA -0.331 3.839 4.170 0.000 0.000 0.237 417 I C 2.459 178.619 176.117 0.072 0.000 1.059 417 I CA 1.974 63.301 61.300 0.045 0.000 1.317 417 I CB -0.701 37.272 38.000 -0.046 0.000 1.037 417 I HN 0.450 nan 8.210 nan 0.000 0.398 418 Y N 0.658 120.925 120.300 -0.055 0.000 2.181 418 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 418 Y C 2.590 178.342 175.900 -0.247 0.000 1.179 418 Y CA 0.629 58.599 58.100 -0.217 0.000 1.179 418 Y CB -0.180 38.090 38.460 -0.317 0.000 0.973 418 Y HN 0.247 nan 8.280 nan 0.000 0.519 419 A N -0.863 122.053 122.820 0.160 0.000 2.168 419 A HA -0.173 4.147 4.320 0.000 0.000 0.215 419 A C 1.923 179.683 177.584 0.294 0.000 1.152 419 A CA 1.261 53.585 52.037 0.479 0.000 0.716 419 A CB -0.475 19.037 19.000 0.854 0.000 0.794 419 A HN 0.496 nan 8.150 nan 0.000 0.465 420 M N -0.569 119.125 119.600 0.157 0.000 2.435 420 M HA 0.301 4.781 4.480 0.000 0.000 0.265 420 M C 1.915 178.239 176.300 0.039 0.000 1.104 420 M CA 1.170 56.514 55.300 0.074 0.000 1.140 420 M CB -0.499 32.119 32.600 0.029 0.000 1.372 420 M HN 0.287 nan 8.290 nan 0.000 0.456 421 A N -0.848 121.982 122.820 0.017 0.000 1.855 421 A HA -0.109 4.211 4.320 0.000 0.000 0.213 421 A C 2.066 179.606 177.584 -0.073 0.000 1.195 421 A CA 1.353 53.355 52.037 -0.060 0.000 0.610 421 A CB -1.205 17.735 19.000 -0.100 0.000 0.837 421 A HN 0.611 nan 8.150 nan 0.000 0.444 422 H N -0.164 118.901 119.070 -0.010 0.000 2.460 422 H HA -0.140 4.416 4.556 0.000 0.000 0.297 422 H C 2.314 177.687 175.328 0.075 0.000 1.103 422 H CA 1.253 57.317 56.048 0.026 0.000 1.292 422 H CB -0.519 29.307 29.762 0.107 0.000 1.376 422 H HN 0.512 nan 8.280 nan 0.000 0.531 423 G N 0.464 109.382 108.800 0.198 0.000 2.404 423 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 423 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 423 G C 1.959 176.891 174.900 0.054 0.000 1.174 423 G CA 0.530 45.727 45.100 0.163 0.000 0.780 423 G HN 0.285 nan 8.290 nan 0.000 0.537 424 L N -0.015 121.199 121.223 -0.015 0.000 2.027 424 L HA -0.074 4.266 4.340 0.000 0.000 0.206 424 L C 2.879 179.666 176.870 -0.138 0.000 1.074 424 L CA 1.487 56.273 54.840 -0.091 0.000 0.745 424 L CB -0.626 41.389 42.059 -0.073 0.000 0.898 424 L HN 0.253 nan 8.230 nan 0.000 0.433 425 Q N 1.294 121.009 119.800 -0.142 0.000 2.062 425 Q HA -0.283 4.057 4.340 0.000 0.000 0.209 425 Q C 2.185 177.953 176.000 -0.387 0.000 0.996 425 Q CA 2.923 58.575 55.803 -0.252 0.000 0.859 425 Q CB -0.778 27.814 28.738 -0.243 0.000 0.920 425 Q HN 0.508 nan 8.270 nan 0.000 0.415 426 N N 0.138 118.702 118.700 -0.226 0.000 2.205 426 N HA -0.186 4.554 4.740 0.000 0.000 0.186 426 N C 1.737 177.088 175.510 -0.266 0.000 1.015 426 N CA 1.743 54.728 53.050 -0.109 0.000 0.862 426 N CB -0.649 37.945 38.487 0.178 0.000 0.986 426 N HN 0.600 nan 8.380 nan 0.000 0.429 427 M N -1.072 118.149 119.600 -0.632 0.000 2.200 427 M HA -0.087 4.393 4.480 0.000 0.000 0.265 427 M C 2.260 178.208 176.300 -0.587 0.000 1.066 427 M CA 1.448 55.891 55.300 -1.430 0.000 1.127 427 M CB -0.222 31.742 32.600 -1.059 0.000 1.379 427 M HN 0.635 nan 8.290 nan 0.000 0.420 428 H N -0.223 118.644 119.070 -0.338 0.000 2.270 428 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 428 H C 1.696 177.050 175.328 0.043 0.000 1.077 428 H CA 2.585 58.563 56.048 -0.117 0.000 1.294 428 H CB -0.733 29.003 29.762 -0.044 0.000 1.371 428 H HN 0.611 nan 8.280 nan 0.000 0.491 429 H N -0.283 118.850 119.070 0.105 0.000 2.362 429 H HA -0.194 4.362 4.556 -0.000 0.000 0.294 429 H C 2.299 177.644 175.328 0.028 0.000 1.113 429 H CA 0.894 56.996 56.048 0.090 0.000 1.253 429 H CB 0.108 29.946 29.762 0.127 0.000 1.363 429 H HN 0.484 nan 8.280 nan 0.000 0.494 430 A N 0.885 123.807 122.820 0.170 0.000 1.872 430 A HA -0.032 4.288 4.320 0.000 0.000 0.214 430 A C 2.217 179.858 177.584 0.094 0.000 1.187 430 A CA 0.882 53.028 52.037 0.181 0.000 0.614 430 A CB -0.298 18.941 19.000 0.398 0.000 0.826 430 A HN 0.265 nan 8.150 nan 0.000 0.442 431 L N -1.269 119.952 121.223 -0.002 0.000 2.592 431 L HA 0.101 4.441 4.340 0.000 0.000 0.227 431 L C 0.050 176.862 176.870 -0.095 0.000 1.127 431 L CA -0.113 54.712 54.840 -0.026 0.000 0.884 431 L CB 0.172 42.208 42.059 -0.039 0.000 1.065 431 L HN 0.384 nan 8.230 nan 0.000 0.457 432 c N 0.458 118.967 118.600 -0.151 0.000 3.025 432 c HA 0.249 4.819 4.570 0.000 0.000 0.240 432 c C -2.110 171.985 174.090 0.008 0.000 2.061 432 c CA -1.140 55.098 56.329 -0.152 0.000 1.571 432 c CB -0.078 42.100 42.510 -0.553 0.000 3.075 432 c HN 0.126 nan 8.230 nan 0.000 0.479 433 P HA 0.147 nan 4.420 nan 0.000 0.265 433 P C 1.074 178.374 177.300 -0.001 0.000 1.187 433 P CA 2.089 65.205 63.100 0.027 0.000 0.766 433 P CB 0.593 32.310 31.700 0.028 0.000 0.820 434 G N 1.660 110.442 108.800 -0.030 0.000 2.412 434 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 434 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 434 G C 0.499 175.340 174.900 -0.098 0.000 1.038 434 G CA 0.144 45.193 45.100 -0.084 0.000 0.628 434 G HN 0.747 nan 8.290 nan 0.000 0.531 435 H N 0.165 119.228 119.070 -0.011 0.000 2.771 435 H HA 0.310 4.866 4.556 -0.000 0.000 0.364 435 H C 1.672 177.067 175.328 0.112 0.000 1.133 435 H CA 0.709 56.768 56.048 0.018 0.000 1.423 435 H CB 1.488 31.229 29.762 -0.034 0.000 1.425 435 H HN 0.078 nan 8.280 nan 0.000 0.606 436 V N 2.151 122.197 119.914 0.220 0.000 2.492 436 V HA 0.059 4.179 4.120 0.000 0.000 0.241 436 V C 1.654 177.869 176.094 0.201 0.000 1.041 436 V CA 1.406 63.812 62.300 0.176 0.000 1.057 436 V CB -0.244 31.634 31.823 0.091 0.000 0.711 436 V HN 0.845 nan 8.190 nan 0.000 0.468 437 G N -0.299 108.620 108.800 0.198 0.000 3.075 437 G HA2 0.496 4.456 3.960 0.000 0.000 0.156 437 G HA3 0.496 4.456 3.960 0.000 0.000 0.156 437 G C -0.522 174.520 174.900 0.236 0.000 1.403 437 G CA -0.741 44.449 45.100 0.151 0.000 1.033 437 G HN 0.198 nan 8.290 nan 0.000 0.589 438 L N 1.397 122.690 121.223 0.116 0.000 2.261 438 L HA 0.284 4.624 4.340 0.000 0.000 0.289 438 L C 0.844 177.696 176.870 -0.030 0.000 1.059 438 L CA -0.912 53.973 54.840 0.075 0.000 0.816 438 L CB 0.605 42.685 42.059 0.035 0.000 1.191 438 L HN 0.630 nan 8.230 nan 0.000 0.431 439 c N -0.006 118.496 118.600 -0.163 0.000 2.580 439 c HA 0.151 4.721 4.570 0.000 0.000 0.371 439 c C 1.812 175.763 174.090 -0.233 0.000 1.308 439 c CA -0.539 55.560 56.329 -0.383 0.000 2.428 439 c CB 0.982 42.891 42.510 -1.002 0.000 2.529 439 c HN 0.939 nan 8.230 nan 0.000 0.657 440 D N 1.037 121.313 120.400 -0.207 0.000 2.149 440 D HA -0.171 4.469 4.640 0.000 0.000 0.194 440 D C 2.144 178.387 176.300 -0.095 0.000 1.001 440 D CA 2.442 56.377 54.000 -0.109 0.000 0.849 440 D CB -0.239 40.516 40.800 -0.075 0.000 0.939 440 D HN 0.840 nan 8.370 nan 0.000 0.449 441 A N -0.545 122.201 122.820 -0.123 0.000 2.139 441 A HA -0.131 4.189 4.320 0.000 0.000 0.221 441 A C 2.093 179.639 177.584 -0.063 0.000 1.159 441 A CA 1.326 53.315 52.037 -0.080 0.000 0.662 441 A CB -0.487 18.462 19.000 -0.085 0.000 0.796 441 A HN 0.404 nan 8.150 nan 0.000 0.463 442 M N -1.363 118.191 119.600 -0.077 0.000 2.333 442 M HA 0.128 4.608 4.480 0.000 0.000 0.257 442 M C -0.486 175.792 176.300 -0.035 0.000 1.078 442 M CA 0.283 55.551 55.300 -0.053 0.000 1.005 442 M CB 0.542 33.109 32.600 -0.055 0.000 1.444 442 M HN 0.065 nan 8.290 nan 0.000 0.496 443 K N 2.497 122.875 120.400 -0.036 0.000 2.464 443 K HA 0.376 4.696 4.320 0.000 0.000 0.252 443 K C -2.313 174.278 176.600 -0.016 0.000 1.000 443 K CA -1.341 54.932 56.287 -0.023 0.000 0.951 443 K CB 1.231 33.717 32.500 -0.024 0.000 1.183 443 K HN 0.033 nan 8.250 nan 0.000 0.445 444 P HA 0.282 nan 4.420 nan 0.000 0.293 444 P C -0.242 177.051 177.300 -0.011 0.000 1.304 444 P CA -0.569 62.525 63.100 -0.009 0.000 0.767 444 P CB 0.961 32.659 31.700 -0.004 0.000 1.247 445 I N 0.912 121.475 120.570 -0.012 0.000 2.322 445 I HA 0.061 4.231 4.170 0.000 0.000 0.292 445 I C 0.889 177.006 176.117 -0.001 0.000 1.060 445 I CA -0.262 61.030 61.300 -0.013 0.000 1.309 445 I CB 0.126 38.113 38.000 -0.022 0.000 1.415 445 I HN 0.316 nan 8.210 nan 0.000 0.492 446 D N 5.746 126.156 120.400 0.016 0.000 2.401 446 D HA 0.024 4.665 4.640 0.000 0.000 0.254 446 D C 1.067 177.391 176.300 0.040 0.000 1.192 446 D CA 0.211 54.232 54.000 0.034 0.000 0.885 446 D CB 1.741 42.575 40.800 0.056 0.000 1.147 446 D HN 0.731 nan 8.370 nan 0.000 0.478 447 G N 5.066 113.875 108.800 0.015 0.000 2.604 447 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 447 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 447 G C 1.551 176.493 174.900 0.070 0.000 1.265 447 G CA 0.387 45.478 45.100 -0.015 0.000 0.804 447 G HN 0.596 nan 8.290 nan 0.000 0.579 448 R N 0.483 121.058 120.500 0.126 0.000 2.189 448 R HA -0.234 4.106 4.340 0.000 0.000 0.252 448 R C 2.696 179.104 176.300 0.180 0.000 1.134 448 R CA 2.256 58.492 56.100 0.225 0.000 0.954 448 R CB -0.447 29.957 30.300 0.173 0.000 0.890 448 R HN 0.400 nan 8.270 nan 0.000 0.443 449 K N 0.208 120.705 120.400 0.163 0.000 2.026 449 K HA -0.156 4.164 4.320 0.000 0.000 0.208 449 K C 2.062 178.872 176.600 0.350 0.000 1.048 449 K CA 1.133 57.555 56.287 0.226 0.000 0.929 449 K CB -0.377 32.290 32.500 0.278 0.000 0.713 449 K HN 0.061 nan 8.250 nan 0.000 0.439 450 L N 1.779 123.160 121.223 0.263 0.000 2.189 450 L HA -0.155 4.185 4.340 0.000 0.000 0.214 450 L C 1.922 178.918 176.870 0.209 0.000 1.097 450 L CA 1.308 56.288 54.840 0.232 0.000 0.764 450 L CB -0.581 41.529 42.059 0.086 0.000 0.900 450 L HN 0.133 nan 8.230 nan 0.000 0.436 451 L N -0.422 120.907 121.223 0.177 0.000 1.976 451 L HA -0.185 4.155 4.340 0.000 0.000 0.209 451 L C 2.199 179.112 176.870 0.072 0.000 1.071 451 L CA 2.073 56.995 54.840 0.137 0.000 0.746 451 L CB -1.077 41.114 42.059 0.220 0.000 0.890 451 L HN 0.303 nan 8.230 nan 0.000 0.432 452 D N -0.522 119.897 120.400 0.031 0.000 2.127 452 D HA -0.263 4.377 4.640 0.000 0.000 0.190 452 D C 2.161 178.410 176.300 -0.085 0.000 1.000 452 D CA 2.073 56.019 54.000 -0.090 0.000 0.839 452 D CB -0.449 40.211 40.800 -0.233 0.000 0.955 452 D HN 0.342 nan 8.370 nan 0.000 0.446 453 F N 1.051 121.024 119.950 0.038 0.000 2.115 453 F HA -0.199 4.328 4.527 0.000 0.000 0.300 453 F C 2.593 178.424 175.800 0.052 0.000 1.092 453 F CA 0.759 58.788 58.000 0.049 0.000 1.245 453 F CB -0.778 38.249 39.000 0.046 0.000 0.995 453 F HN -0.037 nan 8.300 nan 0.000 0.481 454 L N -0.433 120.907 121.223 0.195 0.000 1.943 454 L HA -0.282 4.058 4.340 0.000 0.000 0.215 454 L C 2.494 179.347 176.870 -0.028 0.000 1.074 454 L CA 1.167 56.042 54.840 0.058 0.000 0.759 454 L CB -0.717 41.310 42.059 -0.054 0.000 0.888 454 L HN 0.068 nan 8.230 nan 0.000 0.433 455 I N 0.260 120.771 120.570 -0.097 0.000 2.065 455 I HA -0.381 3.789 4.170 0.000 0.000 0.236 455 I C 2.020 178.232 176.117 0.158 0.000 1.028 455 I CA 1.902 63.172 61.300 -0.051 0.000 1.299 455 I CB -1.117 36.875 38.000 -0.013 0.000 1.015 455 I HN 0.344 nan 8.210 nan 0.000 0.396 456 K N 0.991 121.458 120.400 0.112 0.000 2.699 456 K HA -0.004 4.316 4.320 0.000 0.000 0.197 456 K C 0.475 177.191 176.600 0.194 0.000 1.017 456 K CA 0.034 56.401 56.287 0.133 0.000 1.006 456 K CB -0.249 32.278 32.500 0.046 0.000 0.819 456 K HN 0.202 nan 8.250 nan 0.000 0.493 457 S N 0.715 116.577 115.700 0.271 0.000 2.578 457 S HA 0.334 4.804 4.470 0.000 0.000 0.283 457 S C -0.164 174.622 174.600 0.309 0.000 1.195 457 S CA -0.862 57.523 58.200 0.308 0.000 1.050 457 S CB 1.573 65.005 63.200 0.387 0.000 1.012 457 S HN 0.299 nan 8.310 nan 0.000 0.511 458 S N 1.579 117.385 115.700 0.176 0.000 2.564 458 S HA 0.929 5.399 4.470 0.000 0.000 0.274 458 S C -1.012 173.557 174.600 -0.053 0.000 1.124 458 S CA -0.931 57.273 58.200 0.006 0.000 0.869 458 S CB 1.455 64.661 63.200 0.010 0.000 1.105 458 S HN 0.870 nan 8.310 nan 0.000 0.472 459 F N -2.139 117.727 119.950 -0.140 0.000 2.944 459 F HA 0.646 5.173 4.527 0.000 0.000 0.324 459 F C -2.089 173.651 175.800 -0.101 0.000 1.151 459 F CA -1.504 56.338 58.000 -0.263 0.000 0.883 459 F CB 0.213 38.827 39.000 -0.645 0.000 1.341 459 F HN 0.463 nan 8.300 nan 0.000 0.456 460 V N 2.570 122.681 119.914 0.329 0.000 2.488 460 V HA 0.570 4.690 4.120 0.000 0.000 0.277 460 V C 1.052 177.381 176.094 0.391 0.000 1.046 460 V CA 0.212 62.659 62.300 0.245 0.000 0.986 460 V CB 0.577 32.477 31.823 0.128 0.000 0.989 460 V HN 1.134 nan 8.190 nan 0.000 0.475 461 G N 2.765 111.757 108.800 0.320 0.000 2.699 461 G HA2 0.233 4.193 3.960 0.000 0.000 0.246 461 G HA3 0.233 4.193 3.960 0.000 0.000 0.246 461 G C 1.101 176.152 174.900 0.253 0.000 1.219 461 G CA 0.062 45.377 45.100 0.358 0.000 0.866 461 G HN 0.634 nan 8.290 nan 0.000 0.572 462 V N 0.296 120.381 119.914 0.286 0.000 2.759 462 V HA -0.074 4.046 4.120 0.000 0.000 0.256 462 V C 2.276 178.474 176.094 0.175 0.000 1.080 462 V CA 2.546 65.006 62.300 0.267 0.000 1.101 462 V CB -0.188 31.814 31.823 0.299 0.000 0.698 462 V HN 0.797 nan 8.190 nan 0.000 0.477 463 S N -1.344 114.441 115.700 0.142 0.000 2.578 463 S HA 0.471 4.941 4.470 0.000 0.000 0.231 463 S C 1.299 175.956 174.600 0.095 0.000 0.994 463 S CA 0.443 58.702 58.200 0.098 0.000 0.956 463 S CB 0.879 64.114 63.200 0.060 0.000 0.870 463 S HN 1.317 nan 8.310 nan 0.000 0.494 464 G N 2.078 110.946 108.800 0.112 0.000 2.163 464 G HA2 -0.211 3.749 3.960 0.000 0.000 0.213 464 G HA3 -0.211 3.749 3.960 0.000 0.000 0.213 464 G C -0.146 174.816 174.900 0.104 0.000 0.991 464 G CA -0.024 45.135 45.100 0.099 0.000 0.653 464 G HN 0.723 nan 8.290 nan 0.000 0.518 465 E N 0.629 120.900 120.200 0.119 0.000 2.342 465 E HA 0.530 4.880 4.350 0.000 0.000 0.257 465 E C -0.680 175.975 176.600 0.091 0.000 1.150 465 E CA -0.477 55.991 56.400 0.113 0.000 0.926 465 E CB 1.125 30.892 29.700 0.112 0.000 1.074 465 E HN 0.176 nan 8.360 nan 0.000 0.449 466 E N 0.640 120.883 120.200 0.072 0.000 2.174 466 E HA 0.361 4.711 4.350 0.000 0.000 0.282 466 E C -0.929 175.656 176.600 -0.025 0.000 0.992 466 E CA -0.801 55.623 56.400 0.039 0.000 0.803 466 E CB 1.893 31.643 29.700 0.084 0.000 1.090 466 E HN 0.271 nan 8.360 nan 0.000 0.396 467 V N 5.651 125.415 119.914 -0.248 0.000 2.487 467 V HA 0.550 4.670 4.120 0.000 0.000 0.298 467 V C -0.574 175.193 176.094 -0.546 0.000 1.028 467 V CA -0.729 61.222 62.300 -0.582 0.000 0.860 467 V CB 1.294 32.411 31.823 -1.177 0.000 0.991 467 V HN 0.579 nan 8.190 nan 0.000 0.427 468 W N 4.298 125.121 121.300 -0.796 0.000 3.059 468 W HA 0.729 5.389 4.660 -0.000 0.000 0.329 468 W C -2.629 173.415 176.519 -0.792 0.000 1.246 468 W CA -1.548 55.413 57.345 -0.640 0.000 1.190 468 W CB 0.998 30.283 29.460 -0.292 0.000 1.423 468 W HN 0.363 nan 8.180 nan 0.000 0.571 469 F N 2.018 121.948 119.950 -0.033 0.000 2.546 469 F HA 0.351 4.878 4.527 0.000 0.000 0.320 469 F C 0.871 176.661 175.800 -0.017 0.000 1.076 469 F CA -0.601 57.285 58.000 -0.188 0.000 0.928 469 F CB 1.224 40.180 39.000 -0.073 0.000 1.189 469 F HN 0.244 nan 8.300 nan 0.000 0.465 470 D N 0.269 120.692 120.400 0.038 0.000 2.376 470 D HA 0.033 4.673 4.640 0.000 0.000 0.281 470 D C 1.039 177.433 176.300 0.157 0.000 1.215 470 D CA -0.102 53.993 54.000 0.157 0.000 1.062 470 D CB -0.103 40.742 40.800 0.076 0.000 1.124 470 D HN 0.742 nan 8.370 nan 0.000 0.550 471 E N -0.563 119.709 120.200 0.120 0.000 2.347 471 E HA -0.140 4.210 4.350 0.000 0.000 0.196 471 E C 0.960 177.596 176.600 0.060 0.000 1.008 471 E CA 0.681 57.130 56.400 0.083 0.000 0.852 471 E CB -0.219 29.519 29.700 0.063 0.000 0.783 471 E HN 0.382 nan 8.360 nan 0.000 0.505 472 K N -0.063 120.376 120.400 0.065 0.000 2.358 472 K HA 0.191 4.511 4.320 0.000 0.000 0.200 472 K C 0.604 177.257 176.600 0.089 0.000 1.030 472 K CA 0.358 56.682 56.287 0.061 0.000 1.097 472 K CB 1.116 33.649 32.500 0.054 0.000 0.862 472 K HN 0.257 nan 8.250 nan 0.000 0.534 473 G N 2.187 111.047 108.800 0.101 0.000 2.132 473 G HA2 -0.176 3.784 3.960 0.000 0.000 0.228 473 G HA3 -0.176 3.784 3.960 0.000 0.000 0.228 473 G C -0.696 174.316 174.900 0.187 0.000 1.000 473 G CA -0.243 44.933 45.100 0.127 0.000 0.693 473 G HN 0.240 nan 8.290 nan 0.000 0.515 474 D N 0.424 120.886 120.400 0.103 0.000 2.163 474 D HA 0.691 5.331 4.640 0.000 0.000 0.248 474 D C 0.598 176.793 176.300 -0.175 0.000 1.035 474 D CA 0.650 54.654 54.000 0.007 0.000 0.872 474 D CB 1.710 42.498 40.800 -0.020 0.000 1.183 474 D HN 0.577 nan 8.370 nan 0.000 0.445 475 A N 2.418 125.082 122.820 -0.260 0.000 2.282 475 A HA 0.637 4.957 4.320 0.000 0.000 0.319 475 A C -2.354 174.933 177.584 -0.495 0.000 1.121 475 A CA -1.280 50.430 52.037 -0.544 0.000 0.836 475 A CB 0.546 19.260 19.000 -0.476 0.000 1.146 475 A HN 0.358 nan 8.150 nan 0.000 0.494 476 P HA 0.169 nan 4.420 nan 0.000 0.269 476 P C 0.210 177.443 177.300 -0.113 0.000 1.215 476 P CA 0.316 63.225 63.100 -0.319 0.000 0.780 476 P CB 0.603 32.171 31.700 -0.219 0.000 0.898 477 G N 2.262 111.128 108.800 0.110 0.000 2.420 477 G HA2 0.583 4.543 3.960 0.000 0.000 0.284 477 G HA3 0.583 4.543 3.960 0.000 0.000 0.284 477 G C -0.404 174.687 174.900 0.318 0.000 1.177 477 G CA -0.793 44.475 45.100 0.280 0.000 0.841 477 G HN 0.672 nan 8.290 nan 0.000 0.527 478 R N 1.449 122.068 120.500 0.198 0.000 2.983 478 R HA 0.258 4.598 4.340 0.000 0.000 0.290 478 R C -1.909 174.467 176.300 0.127 0.000 1.327 478 R CA -0.766 55.460 56.100 0.211 0.000 1.062 478 R CB 0.190 30.453 30.300 -0.063 0.000 1.307 478 R HN 0.439 nan 8.270 nan 0.000 0.389 479 Y N 0.496 120.934 120.300 0.230 0.000 2.730 479 Y HA 0.584 5.134 4.550 0.000 0.000 0.325 479 Y C 0.206 176.210 175.900 0.174 0.000 1.132 479 Y CA -1.055 57.130 58.100 0.141 0.000 1.206 479 Y CB 1.115 39.599 38.460 0.039 0.000 1.390 479 Y HN 0.401 nan 8.280 nan 0.000 0.555 480 D N 0.329 120.906 120.400 0.296 0.000 2.575 480 D HA 0.397 5.037 4.640 0.000 0.000 0.236 480 D C -1.031 175.393 176.300 0.205 0.000 1.075 480 D CA -0.228 53.920 54.000 0.247 0.000 0.860 480 D CB 2.324 43.137 40.800 0.020 0.000 1.475 480 D HN 0.189 nan 8.370 nan 0.000 0.474 481 I N 2.403 123.114 120.570 0.235 0.000 2.307 481 I HA 0.231 4.401 4.170 0.000 0.000 0.289 481 I C 0.098 176.287 176.117 0.120 0.000 1.021 481 I CA -0.480 60.894 61.300 0.123 0.000 1.224 481 I CB 0.678 38.740 38.000 0.104 0.000 1.376 481 I HN 0.160 nan 8.210 nan 0.000 0.470 482 M N 5.695 125.319 119.600 0.040 0.000 2.314 482 M HA 0.321 4.801 4.480 0.000 0.000 0.342 482 M C 0.042 176.359 176.300 0.028 0.000 1.171 482 M CA -0.235 55.101 55.300 0.060 0.000 1.098 482 M CB 0.868 33.483 32.600 0.025 0.000 1.559 482 M HN 0.476 nan 8.290 nan 0.000 0.459 483 N N 2.603 121.352 118.700 0.081 0.000 2.461 483 N HA 0.313 5.053 4.740 0.000 0.000 0.284 483 N C -1.828 173.714 175.510 0.054 0.000 1.049 483 N CA -0.579 52.494 53.050 0.038 0.000 0.889 483 N CB 1.727 40.239 38.487 0.042 0.000 1.365 483 N HN 0.522 nan 8.380 nan 0.000 0.499 484 L N 4.519 125.734 121.223 -0.013 0.000 2.325 484 L HA 0.275 4.615 4.340 0.000 0.000 0.284 484 L C -0.243 176.643 176.870 0.027 0.000 1.089 484 L CA 0.434 55.217 54.840 -0.096 0.000 0.836 484 L CB 0.131 42.059 42.059 -0.218 0.000 1.184 484 L HN 0.639 nan 8.230 nan 0.000 0.444 485 Q N 3.707 123.562 119.800 0.091 0.000 2.683 485 Q HA 0.351 4.691 4.340 0.000 0.000 0.302 485 Q C -1.454 174.711 176.000 0.276 0.000 1.042 485 Q CA -0.947 54.975 55.803 0.198 0.000 0.773 485 Q CB 1.252 30.079 28.738 0.148 0.000 1.508 485 Q HN 0.522 nan 8.270 nan 0.000 0.459 486 Y N 2.364 122.741 120.300 0.129 0.000 2.454 486 Y HA 0.228 4.778 4.550 0.000 0.000 0.345 486 Y C -0.121 175.756 175.900 -0.039 0.000 0.970 486 Y CA -0.277 57.786 58.100 -0.062 0.000 1.204 486 Y CB 0.928 39.280 38.460 -0.180 0.000 1.122 486 Y HN 0.737 nan 8.280 nan 0.000 0.514 487 T N 1.256 115.805 114.554 -0.008 0.000 2.855 487 T HA -0.068 4.282 4.350 0.000 0.000 0.322 487 T C 1.225 175.984 174.700 0.100 0.000 1.088 487 T CA -0.272 61.849 62.100 0.035 0.000 1.104 487 T CB 0.826 69.680 68.868 -0.024 0.000 0.996 487 T HN 0.750 nan 8.240 nan 0.000 0.549 488 E N 0.738 120.992 120.200 0.090 0.000 2.396 488 E HA -0.114 4.236 4.350 0.000 0.000 0.200 488 E C 1.389 178.038 176.600 0.081 0.000 1.023 488 E CA 1.229 57.687 56.400 0.096 0.000 0.857 488 E CB -1.091 28.649 29.700 0.067 0.000 0.775 488 E HN 0.754 nan 8.360 nan 0.000 0.525 489 A N 1.433 124.274 122.820 0.035 0.000 2.773 489 A HA 0.324 4.644 4.320 0.000 0.000 0.185 489 A C 1.404 178.983 177.584 -0.008 0.000 1.559 489 A CA 1.381 53.418 52.037 0.001 0.000 0.663 489 A CB -0.835 18.144 19.000 -0.036 0.000 1.098 489 A HN 0.572 nan 8.150 nan 0.000 0.495 490 N N -1.908 116.707 118.700 -0.141 0.000 2.805 490 N HA 0.620 5.360 4.740 0.000 0.000 0.216 490 N C -0.577 174.665 175.510 -0.446 0.000 1.447 490 N CA 1.163 54.079 53.050 -0.224 0.000 0.785 490 N CB 0.316 38.767 38.487 -0.060 0.000 1.458 490 N HN 1.514 nan 8.380 nan 0.000 0.547 491 R N -0.130 119.865 120.500 -0.842 0.000 2.833 491 R HA 0.641 4.981 4.340 0.000 0.000 0.259 491 R C -2.081 173.786 176.300 -0.722 0.000 1.047 491 R CA -0.762 54.949 56.100 -0.647 0.000 0.916 491 R CB -0.231 29.907 30.300 -0.270 0.000 1.259 491 R HN 0.592 nan 8.270 nan 0.000 0.482 492 Y N 1.430 121.522 120.300 -0.346 0.000 2.365 492 Y HA 0.572 5.122 4.550 0.000 0.000 0.340 492 Y C 0.320 176.131 175.900 -0.149 0.000 1.016 492 Y CA 0.156 58.138 58.100 -0.196 0.000 1.196 492 Y CB 1.576 39.981 38.460 -0.091 0.000 1.167 492 Y HN 0.858 nan 8.280 nan 0.000 0.509 493 D N 0.732 121.147 120.400 0.024 0.000 2.552 493 D HA 0.317 4.957 4.640 0.000 0.000 0.239 493 D C -1.636 174.669 176.300 0.009 0.000 1.139 493 D CA -0.793 53.217 54.000 0.016 0.000 0.914 493 D CB 1.132 41.956 40.800 0.041 0.000 1.461 493 D HN 0.235 nan 8.370 nan 0.000 0.462 494 Y N 0.424 120.769 120.300 0.075 0.000 2.393 494 Y HA 0.409 4.959 4.550 0.000 0.000 0.338 494 Y C 0.153 176.086 175.900 0.056 0.000 1.029 494 Y CA -0.265 57.870 58.100 0.059 0.000 1.239 494 Y CB 0.924 39.410 38.460 0.042 0.000 1.170 494 Y HN -0.029 nan 8.280 nan 0.000 0.515 495 V N 3.987 124.016 119.914 0.192 0.000 2.417 495 V HA 0.112 4.232 4.120 0.000 0.000 0.291 495 V C -0.036 176.163 176.094 0.175 0.000 1.024 495 V CA -1.050 61.342 62.300 0.154 0.000 0.861 495 V CB 1.114 33.000 31.823 0.105 0.000 0.985 495 V HN 0.760 nan 8.190 nan 0.000 0.436 496 H N 4.021 123.123 119.070 0.054 0.000 3.026 496 H HA 0.211 4.767 4.556 0.000 0.000 0.289 496 H C 0.683 176.021 175.328 0.016 0.000 1.022 496 H CA 0.289 56.358 56.048 0.035 0.000 1.477 496 H CB 1.411 31.191 29.762 0.030 0.000 1.510 496 H HN 0.619 nan 8.280 nan 0.000 0.535 497 V N 1.975 121.875 119.914 -0.023 0.000 3.219 497 V HA 0.502 4.622 4.120 0.000 0.000 0.240 497 V C 0.725 176.705 176.094 -0.190 0.000 1.222 497 V CA 0.820 63.041 62.300 -0.132 0.000 1.181 497 V CB 0.654 32.453 31.823 -0.040 0.000 0.941 497 V HN 0.715 nan 8.190 nan 0.000 0.471 498 G N 0.279 109.028 108.800 -0.085 0.000 2.725 498 G HA2 0.634 4.594 3.960 0.000 0.000 0.288 498 G HA3 0.634 4.594 3.960 0.000 0.000 0.288 498 G C -0.745 174.223 174.900 0.113 0.000 1.399 498 G CA 0.098 45.183 45.100 -0.025 0.000 0.859 498 G HN 0.719 nan 8.290 nan 0.000 0.479 499 T N -3.458 111.190 114.554 0.156 0.000 2.888 499 T HA 0.677 5.027 4.350 0.000 0.000 0.288 499 T C -1.792 173.123 174.700 0.358 0.000 1.063 499 T CA -0.846 61.424 62.100 0.282 0.000 1.010 499 T CB 2.484 71.500 68.868 0.247 0.000 1.214 499 T HN 0.830 nan 8.240 nan 0.000 0.533 500 W N 1.265 122.694 121.300 0.215 0.000 2.409 500 W HA 0.410 5.070 4.660 -0.000 0.000 0.285 500 W C -1.032 175.629 176.519 0.237 0.000 1.030 500 W CA -0.495 56.964 57.345 0.190 0.000 1.330 500 W CB 0.567 30.110 29.460 0.138 0.000 1.236 500 W HN 0.923 nan 8.180 nan 0.000 0.341 501 H N 3.343 122.376 119.070 -0.061 0.000 2.638 501 H HA 0.226 4.782 4.556 0.000 0.000 0.232 501 H C -0.102 175.075 175.328 -0.251 0.000 1.756 501 H CA 0.631 56.650 56.048 -0.048 0.000 1.234 501 H CB -0.208 29.540 29.762 -0.024 0.000 1.616 501 H HN 0.449 nan 8.280 nan 0.000 0.510 502 E N 0.300 120.211 120.200 -0.481 0.000 2.276 502 E HA -0.181 4.169 4.350 0.000 0.000 0.222 502 E C 1.064 177.218 176.600 -0.742 0.000 1.229 502 E CA 0.496 56.600 56.400 -0.493 0.000 0.684 502 E CB -1.369 28.287 29.700 -0.073 0.000 1.198 502 E HN 0.894 nan 8.360 nan 0.000 0.400 503 G N -1.175 106.670 108.800 -1.591 0.000 2.241 503 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 503 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 503 G C 0.375 174.937 174.900 -0.564 0.000 0.998 503 G CA -0.026 44.653 45.100 -0.702 0.000 0.621 503 G HN 0.574 nan 8.290 nan 0.000 0.519 504 V N 2.246 121.791 119.914 -0.615 0.000 2.339 504 V HA 0.563 4.683 4.120 0.000 0.000 0.261 504 V C 0.334 176.235 176.094 -0.321 0.000 1.058 504 V CA -0.477 61.626 62.300 -0.329 0.000 0.897 504 V CB 1.146 32.856 31.823 -0.188 0.000 1.052 504 V HN 0.426 nan 8.190 nan 0.000 0.480 505 L N 6.746 127.860 121.223 -0.181 0.000 2.281 505 L HA 0.511 4.851 4.340 0.000 0.000 0.285 505 L C -0.019 176.860 176.870 0.015 0.000 1.074 505 L CA 0.526 55.356 54.840 -0.016 0.000 0.817 505 L CB 0.576 42.710 42.059 0.126 0.000 1.168 505 L HN 0.521 nan 8.230 nan 0.000 0.434 506 N N 6.600 125.325 118.700 0.042 0.000 2.284 506 N HA 0.654 5.394 4.740 0.000 0.000 0.300 506 N C -1.162 174.362 175.510 0.024 0.000 1.047 506 N CA -0.294 52.766 53.050 0.016 0.000 0.821 506 N CB 2.354 40.839 38.487 -0.004 0.000 1.337 506 N HN 0.503 nan 8.380 nan 0.000 0.482 507 I N 0.034 120.598 120.570 -0.010 0.000 2.775 507 I HA 0.135 4.305 4.170 0.000 0.000 0.295 507 I C -0.970 175.088 176.117 -0.098 0.000 1.287 507 I CA -0.722 60.557 61.300 -0.034 0.000 1.029 507 I CB 2.775 40.792 38.000 0.029 0.000 1.282 507 I HN 0.157 nan 8.210 nan 0.000 0.426 508 D N 5.425 125.702 120.400 -0.205 0.000 2.483 508 D HA 0.068 4.708 4.640 0.000 0.000 0.220 508 D C 0.534 176.630 176.300 -0.340 0.000 1.173 508 D CA 0.038 53.799 54.000 -0.398 0.000 0.964 508 D CB 0.852 41.161 40.800 -0.819 0.000 1.046 508 D HN 0.442 nan 8.370 nan 0.000 0.517 509 D N 0.860 121.182 120.400 -0.130 0.000 2.292 509 D HA -0.231 4.409 4.640 0.000 0.000 0.205 509 D C 1.672 177.977 176.300 0.008 0.000 0.994 509 D CA 1.124 55.096 54.000 -0.047 0.000 0.897 509 D CB 0.040 40.823 40.800 -0.028 0.000 0.907 509 D HN 0.674 nan 8.370 nan 0.000 0.467 510 Y N -0.171 120.133 120.300 0.007 0.000 2.529 510 Y HA 0.241 4.791 4.550 0.000 0.000 0.290 510 Y C 1.662 177.577 175.900 0.025 0.000 1.177 510 Y CA 0.094 58.202 58.100 0.013 0.000 1.305 510 Y CB -0.100 38.363 38.460 0.005 0.000 1.047 510 Y HN -0.226 nan 8.280 nan 0.000 0.522 511 K N 0.419 120.679 120.400 -0.232 0.000 2.334 511 K HA 0.278 4.598 4.320 0.000 0.000 0.195 511 K C 0.388 176.981 176.600 -0.011 0.000 1.045 511 K CA 0.145 56.349 56.287 -0.137 0.000 1.004 511 K CB 0.486 32.825 32.500 -0.268 0.000 0.837 511 K HN 0.271 nan 8.250 nan 0.000 0.510 512 I N 0.000 120.577 120.570 0.011 0.000 2.984 512 I HA 0.000 4.170 4.170 0.000 0.000 0.288 512 I CA 0.000 61.343 61.300 0.071 0.000 1.566 512 I CB 0.000 38.070 38.000 0.117 0.000 1.214 512 I HN 0.000 nan 8.210 nan 0.000 0.494