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 1fiz_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGMSAEPG AWPWMVSLQX XRRYHTcGGI LLNSHWVLTA AHcFKTDWRI DATA SEQUENCE FXXGANEVVP VKPPLQERFV EEIIIHEKYV SGLEINDIAL IKITPPVPCG DATA SEQUENCE PFIGPGCLPQ AGPPRXAPQT CWVTGWGYLK EKGPRTSPTL QEARVALIDL DATA SEQUENCE ELcNRWYNGR IRSTNVcAYP RGIDTcQGDS GGPLMDTFVX XXXVVGITSW DATA SEQUENCE GVXGcRAKRP GVYTSTWPYL NWIASKIGSN ALQMVQLGTP PR 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.130 176.094 0.060 0.000 1.182 16 V CA 0.000 62.327 62.300 0.044 0.000 1.235 16 V CB 0.000 31.826 31.823 0.005 0.000 1.184 17 V N 5.207 125.162 119.914 0.067 0.000 2.439 17 V HA 0.730 4.850 4.120 0.000 0.000 0.271 17 V C 1.105 177.229 176.094 0.049 0.000 1.040 17 V CA 1.502 63.840 62.300 0.063 0.000 1.002 17 V CB 0.251 32.114 31.823 0.067 0.000 1.000 17 V HN 1.668 nan 8.190 nan 0.000 0.477 18 G N 3.742 112.568 108.800 0.043 0.000 2.548 18 G HA2 0.427 4.387 3.960 0.000 0.000 0.208 18 G HA3 0.427 4.387 3.960 0.000 0.000 0.208 18 G C 0.267 175.190 174.900 0.037 0.000 1.308 18 G CA -0.503 44.618 45.100 0.035 0.000 0.924 18 G HN 2.254 nan 8.290 nan 0.000 0.540 19 G N -1.829 106.992 108.800 0.034 0.000 2.953 19 G HA2 0.281 4.241 3.960 0.000 0.000 0.421 19 G HA3 0.281 4.241 3.960 0.000 0.000 0.421 19 G C 0.074 175.017 174.900 0.072 0.000 1.531 19 G CA 0.813 45.947 45.100 0.057 0.000 0.971 19 G HN 1.585 nan 8.290 nan 0.000 0.558 20 M N -0.228 119.437 119.600 0.108 0.000 2.852 20 M HA 0.559 5.039 4.480 0.000 0.000 0.301 20 M C 1.021 177.375 176.300 0.089 0.000 1.229 20 M CA -0.821 54.535 55.300 0.093 0.000 0.832 20 M CB 1.249 33.910 32.600 0.102 0.000 1.726 20 M HN 0.644 nan 8.290 nan 0.000 0.497 21 S N 0.601 116.342 115.700 0.068 0.000 2.584 21 S HA 0.553 5.023 4.470 0.000 0.000 0.270 21 S C -0.062 174.579 174.600 0.069 0.000 1.346 21 S CA -0.647 57.584 58.200 0.052 0.000 1.018 21 S CB 0.756 63.984 63.200 0.047 0.000 0.899 21 S HN 0.659 nan 8.310 nan 0.000 0.542 22 A N 1.493 124.346 122.820 0.055 0.000 2.281 22 A HA 0.585 4.905 4.320 0.000 0.000 0.329 22 A C -0.378 177.226 177.584 0.034 0.000 1.122 22 A CA -0.817 51.267 52.037 0.078 0.000 0.850 22 A CB 0.486 19.589 19.000 0.171 0.000 1.207 22 A HN 0.803 nan 8.150 nan 0.000 0.495 23 E N 0.985 121.174 120.200 -0.018 0.000 2.191 23 E HA 0.387 4.737 4.350 0.000 0.000 0.278 23 E C -2.588 173.997 176.600 -0.025 0.000 0.972 23 E CA -1.995 54.390 56.400 -0.024 0.000 0.804 23 E CB 0.524 30.189 29.700 -0.057 0.000 1.110 23 E HN 0.317 nan 8.360 nan 0.000 0.394 24 P HA -0.144 nan 4.420 nan 0.000 0.259 24 P C 0.740 178.063 177.300 0.039 0.000 1.155 24 P CA 1.492 64.697 63.100 0.174 0.000 0.759 24 P CB 0.222 32.099 31.700 0.294 0.000 0.753 25 G N 2.963 111.778 108.800 0.025 0.000 2.205 25 G HA2 -0.359 3.601 3.960 0.000 0.000 0.261 25 G HA3 -0.359 3.601 3.960 0.000 0.000 0.261 25 G C 1.204 175.905 174.900 -0.332 0.000 0.980 25 G CA 0.506 45.456 45.100 -0.250 0.000 0.632 25 G HN 0.692 nan 8.290 nan 0.000 0.533 26 A N -0.860 121.740 122.820 -0.367 0.000 1.972 26 A HA 0.268 4.588 4.320 0.000 0.000 0.219 26 A C 1.057 177.987 177.584 -1.090 0.000 1.169 26 A CA 1.695 53.287 52.037 -0.743 0.000 0.635 26 A CB -0.261 18.287 19.000 -0.753 0.000 0.810 26 A HN 1.012 nan 8.150 nan 0.000 0.446 27 W N -0.778 120.251 121.300 -0.450 0.000 2.036 27 W HA 0.359 5.019 4.660 0.000 0.000 0.294 27 W C -2.116 173.947 176.519 -0.760 0.000 0.948 27 W CA -1.433 55.410 57.345 -0.837 0.000 1.774 27 W CB 0.744 29.771 29.460 -0.722 0.000 1.950 27 W HN 0.122 nan 8.180 nan 0.000 0.384 28 P HA -0.154 nan 4.420 nan 0.000 0.231 28 P C 0.692 178.040 177.300 0.080 0.000 1.158 28 P CA 1.229 64.272 63.100 -0.094 0.000 0.763 28 P CB -0.013 31.674 31.700 -0.022 0.000 0.805 29 W N -2.316 119.122 121.300 0.230 0.000 3.278 29 W HA 0.372 5.032 4.660 0.000 0.000 0.308 29 W C 0.450 177.100 176.519 0.218 0.000 1.253 29 W CA -0.657 56.821 57.345 0.221 0.000 1.759 29 W CB -1.014 28.559 29.460 0.187 0.000 1.093 29 W HN -0.331 nan 8.180 nan 0.000 0.648 30 M N 2.422 122.090 119.600 0.112 0.000 2.246 30 M HA 0.154 4.634 4.480 0.000 0.000 0.350 30 M C -0.431 176.028 176.300 0.265 0.000 1.406 30 M CA 0.019 55.432 55.300 0.188 0.000 1.089 30 M CB 0.660 33.288 32.600 0.046 0.000 1.782 30 M HN -0.179 nan 8.290 nan 0.000 0.457 31 V N 2.635 122.682 119.914 0.221 0.000 2.628 31 V HA 0.397 4.517 4.120 0.000 0.000 0.306 31 V C 0.081 176.229 176.094 0.090 0.000 1.045 31 V CA -0.834 61.459 62.300 -0.012 0.000 0.905 31 V CB 2.129 33.852 31.823 -0.166 0.000 0.997 31 V HN 0.878 nan 8.190 nan 0.000 0.436 32 S N 4.922 120.565 115.700 -0.095 0.000 2.461 32 S HA 0.534 5.004 4.470 0.000 0.000 0.322 32 S C -0.498 174.052 174.600 -0.084 0.000 1.063 32 S CA -0.641 57.536 58.200 -0.039 0.000 1.120 32 S CB -0.173 62.782 63.200 -0.409 0.000 0.968 32 S HN 0.549 nan 8.310 nan 0.000 0.467 33 L N 5.150 126.337 121.223 -0.060 0.000 2.418 33 L HA 0.315 4.655 4.340 0.000 0.000 0.274 33 L C 0.659 177.576 176.870 0.079 0.000 1.135 33 L CA -0.078 54.743 54.840 -0.030 0.000 0.870 33 L CB 0.410 42.368 42.059 -0.168 0.000 1.154 33 L HN 0.660 nan 8.230 nan 0.000 0.462 38 R N 2.459 122.783 120.500 -0.294 0.000 2.393 38 R HA 0.516 4.856 4.340 0.000 0.000 0.310 38 R C -0.993 175.061 176.300 -0.410 0.000 0.968 38 R CA -0.658 55.320 56.100 -0.203 0.000 0.867 38 R CB 1.402 31.601 30.300 -0.169 0.000 1.124 38 R HN 0.462 nan 8.270 nan 0.000 0.450 39 Y N 0.737 120.992 120.300 -0.074 0.000 2.338 39 Y HA 0.157 4.707 4.550 0.000 0.000 0.333 39 Y C 0.043 175.922 175.900 -0.035 0.000 0.968 39 Y CA -1.148 56.925 58.100 -0.046 0.000 1.123 39 Y CB 1.204 39.633 38.460 -0.051 0.000 1.165 39 Y HN 0.589 nan 8.280 nan 0.000 0.452 40 H N 1.774 120.853 119.070 0.014 0.000 3.091 40 H HA 0.157 4.713 4.556 0.000 0.000 0.289 40 H C 0.738 176.097 175.328 0.051 0.000 0.995 40 H CA 1.040 57.075 56.048 -0.021 0.000 1.461 40 H CB 0.880 30.571 29.762 -0.119 0.000 1.510 40 H HN 0.821 nan 8.280 nan 0.000 0.546 41 T N 0.481 114.756 114.554 -0.464 0.000 2.954 41 T HA 0.230 4.580 4.350 0.000 0.000 0.252 41 T C 0.402 174.879 174.700 -0.372 0.000 0.983 41 T CA 0.064 61.995 62.100 -0.282 0.000 0.941 41 T CB -0.111 68.707 68.868 -0.083 0.000 1.141 41 T HN 0.462 nan 8.240 nan 0.000 0.500 42 c N 0.306 118.610 118.600 -0.493 0.000 3.236 42 c HA 0.884 5.454 4.570 0.000 0.000 0.312 42 c C 0.848 174.842 174.090 -0.160 0.000 1.374 42 c CA -0.574 55.576 56.329 -0.298 0.000 1.455 42 c CB 1.417 43.763 42.510 -0.273 0.000 1.834 42 c HN 0.715 nan 8.230 nan 0.000 0.460 43 G N -0.339 108.472 108.800 0.017 0.000 2.705 43 G HA2 0.825 4.785 3.960 0.000 0.000 0.299 43 G HA3 0.825 4.785 3.960 0.000 0.000 0.299 43 G C -0.466 174.474 174.900 0.066 0.000 1.315 43 G CA 0.076 45.277 45.100 0.168 0.000 1.045 43 G HN 1.405 nan 8.290 nan 0.000 0.517 44 G N -1.696 107.174 108.800 0.118 0.000 2.523 44 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 44 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 44 G C -1.724 173.281 174.900 0.176 0.000 1.450 44 G CA -0.766 44.395 45.100 0.101 0.000 0.790 44 G HN 0.670 nan 8.290 nan 0.000 0.496 45 I N 0.676 121.359 120.570 0.188 0.000 2.447 45 I HA 0.313 4.483 4.170 0.000 0.000 0.287 45 I C -0.450 175.829 176.117 0.269 0.000 1.023 45 I CA -0.799 60.654 61.300 0.255 0.000 1.083 45 I CB 2.065 40.172 38.000 0.179 0.000 1.245 45 I HN 0.379 nan 8.210 nan 0.000 0.434 46 L N 7.002 128.443 121.223 0.364 0.000 2.456 46 L HA 0.163 4.503 4.340 0.000 0.000 0.277 46 L C 0.488 177.508 176.870 0.249 0.000 1.124 46 L CA 0.691 55.744 54.840 0.355 0.000 0.880 46 L CB 0.230 42.552 42.059 0.438 0.000 1.192 46 L HN 0.650 nan 8.230 nan 0.000 0.463 47 L N 3.773 125.113 121.223 0.195 0.000 2.189 47 L HA 0.183 4.523 4.340 0.000 0.000 0.199 47 L C 0.484 177.425 176.870 0.118 0.000 1.074 47 L CA 0.423 55.336 54.840 0.122 0.000 0.783 47 L CB -0.222 41.894 42.059 0.095 0.000 0.955 47 L HN 0.864 nan 8.230 nan 0.000 0.460 48 N N -3.550 115.228 118.700 0.130 0.000 3.439 48 N HA -0.024 4.716 4.740 0.000 0.000 0.313 48 N C 0.314 175.893 175.510 0.115 0.000 1.598 48 N CA 0.039 53.158 53.050 0.116 0.000 0.830 48 N CB 0.709 39.261 38.487 0.109 0.000 1.849 48 N HN -0.228 nan 8.380 nan 0.000 0.598 49 S N -1.641 114.162 115.700 0.171 0.000 2.441 49 S HA -0.226 4.244 4.470 0.000 0.000 0.242 49 S C 0.575 175.262 174.600 0.145 0.000 1.018 49 S CA 1.980 60.268 58.200 0.148 0.000 0.988 49 S CB -0.755 62.556 63.200 0.186 0.000 0.778 49 S HN 0.777 nan 8.310 nan 0.000 0.498 50 H N -3.943 115.099 119.070 -0.046 0.000 3.398 50 H HA 0.328 4.884 4.556 0.000 0.000 0.260 50 H C -0.649 174.432 175.328 -0.411 0.000 1.189 50 H CA -0.690 55.221 56.048 -0.230 0.000 1.145 50 H CB -0.855 28.699 29.762 -0.346 0.000 1.599 50 H HN 0.396 nan 8.280 nan 0.000 0.615 51 W N 0.891 122.075 121.300 -0.194 0.000 2.844 51 W HA 0.604 5.264 4.660 -0.000 0.000 0.340 51 W C -0.961 175.571 176.519 0.021 0.000 1.093 51 W CA -0.941 56.336 57.345 -0.113 0.000 1.212 51 W CB 2.376 31.702 29.460 -0.223 0.000 1.422 51 W HN -0.214 nan 8.180 nan 0.000 0.515 52 V N 3.830 123.948 119.914 0.341 0.000 2.638 52 V HA 0.343 4.463 4.120 0.000 0.000 0.306 52 V C -0.923 175.306 176.094 0.226 0.000 1.052 52 V CA -1.030 61.433 62.300 0.271 0.000 0.885 52 V CB 1.590 33.566 31.823 0.255 0.000 0.999 52 V HN 0.357 nan 8.190 nan 0.000 0.424 53 L N 4.607 125.937 121.223 0.179 0.000 2.326 53 L HA 0.811 5.151 4.340 0.000 0.000 0.278 53 L C 0.165 177.103 176.870 0.114 0.000 1.092 53 L CA 1.276 56.202 54.840 0.143 0.000 0.810 53 L CB 1.494 43.621 42.059 0.113 0.000 1.153 53 L HN 0.886 nan 8.230 nan 0.000 0.439 54 T N 3.037 117.648 114.554 0.096 0.000 2.647 54 T HA 0.816 5.166 4.350 0.000 0.000 0.295 54 T C -1.147 173.545 174.700 -0.013 0.000 1.126 54 T CA -0.080 62.044 62.100 0.040 0.000 1.040 54 T CB 1.070 69.961 68.868 0.038 0.000 1.472 54 T HN 0.884 nan 8.240 nan 0.000 0.500 55 A N 0.403 123.164 122.820 -0.099 0.000 2.316 55 A HA 0.737 5.057 4.320 0.000 0.000 0.284 55 A C 1.407 178.882 177.584 -0.182 0.000 1.115 55 A CA 0.271 52.195 52.037 -0.189 0.000 0.812 55 A CB 0.278 19.080 19.000 -0.329 0.000 1.064 55 A HN 1.145 nan 8.150 nan 0.000 0.489 56 A N 1.032 123.693 122.820 -0.266 0.000 1.872 56 A HA -0.097 4.223 4.320 0.000 0.000 0.214 56 A C 1.829 179.280 177.584 -0.221 0.000 1.187 56 A CA 1.612 53.437 52.037 -0.353 0.000 0.614 56 A CB -1.142 17.272 19.000 -0.976 0.000 0.826 56 A HN 1.119 nan 8.150 nan 0.000 0.442 57 H N -0.872 118.076 119.070 -0.202 0.000 2.492 57 H HA -0.174 4.382 4.556 0.000 0.000 0.296 57 H C 1.961 177.292 175.328 0.005 0.000 1.095 57 H CA 1.481 57.528 56.048 -0.002 0.000 1.281 57 H CB -1.033 28.773 29.762 0.074 0.000 1.374 57 H HN 0.430 nan 8.280 nan 0.000 0.545 58 c N 1.074 119.442 118.600 -0.387 0.000 2.413 58 c HA -0.162 4.408 4.570 0.000 0.000 0.276 58 c C 2.073 176.012 174.090 -0.252 0.000 1.236 58 c CA 0.887 56.950 56.329 -0.443 0.000 1.735 58 c CB -1.553 40.466 42.510 -0.818 0.000 2.031 58 c HN 0.489 nan 8.230 nan 0.000 0.474 59 F N 1.456 121.421 119.950 0.024 0.000 2.703 59 F HA 0.096 4.623 4.527 0.000 0.000 0.299 59 F C 1.591 177.513 175.800 0.204 0.000 1.229 59 F CA 0.230 58.349 58.000 0.199 0.000 1.430 59 F CB -1.037 37.986 39.000 0.037 0.000 1.053 59 F HN 0.231 nan 8.300 nan 0.000 0.513 60 K N 1.517 122.088 120.400 0.285 0.000 2.942 60 K HA -0.102 4.218 4.320 0.000 0.000 0.249 60 K C 1.021 177.733 176.600 0.187 0.000 0.911 60 K CA 0.698 57.121 56.287 0.227 0.000 1.100 60 K CB -0.769 31.844 32.500 0.189 0.000 0.952 60 K HN 0.462 nan 8.250 nan 0.000 0.467 61 T N -1.476 113.209 114.554 0.219 0.000 3.783 61 T HA -0.235 4.115 4.350 0.000 0.000 0.232 61 T C 0.446 175.225 174.700 0.132 0.000 1.161 61 T CA 1.821 64.034 62.100 0.188 0.000 1.379 61 T CB -0.720 68.219 68.868 0.117 0.000 0.586 61 T HN 0.420 nan 8.240 nan 0.000 0.688 62 D N -0.618 119.834 120.400 0.085 0.000 2.340 62 D HA 0.178 4.818 4.640 0.000 0.000 0.220 62 D C 0.107 176.160 176.300 -0.411 0.000 1.039 62 D CA 0.248 54.128 54.000 -0.200 0.000 0.866 62 D CB 0.159 40.730 40.800 -0.383 0.000 0.913 62 D HN 0.649 nan 8.370 nan 0.000 0.523 63 W N 0.246 121.607 121.300 0.102 0.000 2.799 63 W HA 0.484 5.144 4.660 -0.000 0.000 0.349 63 W C 0.880 177.429 176.519 0.050 0.000 1.100 63 W CA -0.792 56.597 57.345 0.073 0.000 1.174 63 W CB 1.453 30.975 29.460 0.104 0.000 1.427 63 W HN -0.468 nan 8.180 nan 0.000 0.547 64 R N 0.712 121.372 120.500 0.266 0.000 3.145 64 R HA 0.654 4.994 4.340 0.000 0.000 0.253 64 R C -1.558 174.772 176.300 0.050 0.000 1.289 64 R CA -1.078 55.061 56.100 0.065 0.000 1.030 64 R CB 0.934 31.208 30.300 -0.044 0.000 1.387 64 R HN 0.357 nan 8.270 nan 0.000 0.466 65 I N 1.383 121.723 120.570 -0.383 0.000 2.724 65 I HA 0.263 4.433 4.170 0.000 0.000 0.284 65 I C -1.085 174.757 176.117 -0.460 0.000 1.388 65 I CA -0.607 60.525 61.300 -0.280 0.000 1.081 65 I CB 1.001 38.863 38.000 -0.229 0.000 1.368 65 I HN 0.383 nan 8.210 nan 0.000 0.429 70 A N 0.020 122.955 122.820 0.192 0.000 2.294 70 A HA 0.810 5.130 4.320 0.000 0.000 0.330 70 A C 0.580 178.362 177.584 0.330 0.000 1.133 70 A CA -0.126 52.011 52.037 0.168 0.000 0.836 70 A CB 1.540 20.568 19.000 0.047 0.000 1.190 70 A HN 0.229 nan 8.150 nan 0.000 0.492 71 N N -0.874 117.992 118.700 0.278 0.000 2.324 71 N HA 0.053 4.793 4.740 0.000 0.000 0.235 71 N C -0.235 175.497 175.510 0.371 0.000 1.162 71 N CA 0.370 53.604 53.050 0.307 0.000 0.834 71 N CB 0.584 39.175 38.487 0.173 0.000 1.354 71 N HN 0.709 nan 8.380 nan 0.000 0.471 72 E N 0.730 121.067 120.200 0.229 0.000 2.176 72 E HA 0.455 4.805 4.350 0.000 0.000 0.267 72 E C -1.471 175.128 176.600 -0.002 0.000 0.893 72 E CA -0.652 55.840 56.400 0.152 0.000 0.761 72 E CB 1.687 31.425 29.700 0.063 0.000 1.133 72 E HN -0.123 nan 8.360 nan 0.000 0.409 73 V N 5.051 124.899 119.914 -0.109 0.000 2.540 73 V HA 0.225 4.345 4.120 0.000 0.000 0.302 73 V C 0.670 176.636 176.094 -0.213 0.000 1.035 73 V CA -0.513 61.574 62.300 -0.356 0.000 0.873 73 V CB 1.515 32.788 31.823 -0.917 0.000 0.992 73 V HN 0.672 nan 8.190 nan 0.000 0.428 74 V N 3.606 123.410 119.914 -0.184 0.000 2.906 74 V HA 0.190 4.310 4.120 0.000 0.000 0.221 74 V C -1.130 174.872 176.094 -0.152 0.000 1.147 74 V CA 0.200 62.420 62.300 -0.132 0.000 1.235 74 V CB -1.103 30.652 31.823 -0.113 0.000 1.000 74 V HN 0.854 nan 8.190 nan 0.000 0.510 75 P HA 0.124 nan 4.420 nan 0.000 0.271 75 P C -0.727 176.547 177.300 -0.045 0.000 1.238 75 P CA 0.442 63.520 63.100 -0.037 0.000 0.794 75 P CB 0.677 32.365 31.700 -0.021 0.000 0.959 76 V N -1.901 117.986 119.914 -0.045 0.000 2.394 76 V HA 0.449 4.569 4.120 0.000 0.000 0.282 76 V C 0.011 176.085 176.094 -0.035 0.000 1.031 76 V CA -0.968 61.304 62.300 -0.047 0.000 0.881 76 V CB 1.108 32.901 31.823 -0.049 0.000 0.982 76 V HN 0.312 nan 8.190 nan 0.000 0.451 77 K N 4.625 125.000 120.400 -0.041 0.000 2.156 77 K HA 0.539 4.859 4.320 0.000 0.000 0.271 77 K C -2.573 173.998 176.600 -0.048 0.000 0.995 77 K CA -2.049 54.216 56.287 -0.037 0.000 0.890 77 K CB 1.468 33.946 32.500 -0.037 0.000 1.073 77 K HN 0.494 nan 8.250 nan 0.000 0.454 78 P HA -0.068 nan 4.420 nan 0.000 0.269 78 P C -1.410 175.833 177.300 -0.096 0.000 1.205 78 P CA -0.554 62.519 63.100 -0.046 0.000 0.780 78 P CB 0.072 31.759 31.700 -0.022 0.000 0.858 79 P HA -0.026 nan 4.420 nan 0.000 0.233 79 P C 0.111 177.381 177.300 -0.049 0.000 1.167 79 P CA 0.582 63.624 63.100 -0.097 0.000 0.770 79 P CB 0.224 31.816 31.700 -0.181 0.000 0.837 80 L N 0.678 121.857 121.223 -0.074 0.000 2.559 80 L HA -0.025 4.315 4.340 0.000 0.000 0.282 80 L C 0.937 177.833 176.870 0.043 0.000 1.232 80 L CA 0.712 55.549 54.840 -0.005 0.000 0.885 80 L CB -0.240 41.796 42.059 -0.038 0.000 1.131 80 L HN 0.078 nan 8.230 nan 0.000 0.498 81 Q N 2.840 122.717 119.800 0.129 0.000 2.387 81 Q HA 0.491 4.831 4.340 0.000 0.000 0.273 81 Q C -1.011 175.114 176.000 0.208 0.000 1.089 81 Q CA -0.607 55.285 55.803 0.148 0.000 0.824 81 Q CB 3.014 31.838 28.738 0.143 0.000 1.367 81 Q HN 0.581 nan 8.270 nan 0.000 0.443 82 E N 1.279 121.548 120.200 0.115 0.000 2.272 82 E HA 0.571 4.921 4.350 0.000 0.000 0.269 82 E C -1.012 175.592 176.600 0.007 0.000 0.877 82 E CA -0.561 55.868 56.400 0.048 0.000 0.755 82 E CB 1.391 31.048 29.700 -0.072 0.000 1.192 82 E HN 0.289 nan 8.360 nan 0.000 0.422 83 R N 2.387 122.889 120.500 0.004 0.000 2.781 83 R HA 0.462 4.802 4.340 0.000 0.000 0.269 83 R C -1.290 174.897 176.300 -0.189 0.000 1.025 83 R CA -0.750 55.323 56.100 -0.046 0.000 0.914 83 R CB 0.846 31.268 30.300 0.204 0.000 1.236 83 R HN 0.476 nan 8.270 nan 0.000 0.465 84 F N -0.352 119.670 119.950 0.121 0.000 2.470 84 F HA 0.448 4.975 4.527 0.000 0.000 0.329 84 F C 0.635 176.498 175.800 0.105 0.000 1.072 84 F CA -1.002 57.066 58.000 0.113 0.000 0.989 84 F CB 1.257 40.302 39.000 0.076 0.000 1.193 84 F HN -0.074 nan 8.300 nan 0.000 0.481 85 V N 1.668 121.778 119.914 0.327 0.000 2.488 85 V HA 0.073 4.193 4.120 0.000 0.000 0.277 85 V C 0.669 176.849 176.094 0.142 0.000 1.046 85 V CA -0.003 62.417 62.300 0.200 0.000 0.986 85 V CB 1.170 33.120 31.823 0.212 0.000 0.989 85 V HN 0.963 nan 8.190 nan 0.000 0.475 86 E N 3.447 123.680 120.200 0.054 0.000 2.290 86 E HA 0.153 4.503 4.350 0.000 0.000 0.197 86 E C 0.502 177.100 176.600 -0.003 0.000 0.948 86 E CA 0.296 56.704 56.400 0.013 0.000 0.895 86 E CB 0.617 30.291 29.700 -0.043 0.000 0.865 86 E HN 0.812 nan 8.360 nan 0.000 0.486 87 E N 0.070 120.255 120.200 -0.025 0.000 2.383 87 E HA 0.417 4.767 4.350 0.000 0.000 0.275 87 E C -1.277 175.301 176.600 -0.037 0.000 0.918 87 E CA -0.674 55.719 56.400 -0.012 0.000 0.764 87 E CB 2.300 32.005 29.700 0.008 0.000 1.252 87 E HN 0.069 nan 8.360 nan 0.000 0.449 88 I N 3.694 124.219 120.570 -0.075 0.000 2.448 88 I HA 0.347 4.517 4.170 0.000 0.000 0.281 88 I C -0.605 175.413 176.117 -0.165 0.000 1.027 88 I CA -0.406 60.748 61.300 -0.243 0.000 1.111 88 I CB 1.087 38.822 38.000 -0.443 0.000 1.236 88 I HN 0.318 nan 8.210 nan 0.000 0.452 89 I N 6.725 127.247 120.570 -0.079 0.000 2.347 89 I HA 0.308 4.478 4.170 0.000 0.000 0.283 89 I C 0.142 176.309 176.117 0.083 0.000 1.058 89 I CA -0.513 60.808 61.300 0.035 0.000 1.202 89 I CB 0.471 38.526 38.000 0.092 0.000 1.386 89 I HN 0.352 nan 8.210 nan 0.000 0.475 90 I N 4.479 125.043 120.570 -0.010 0.000 2.720 90 I HA 0.054 4.224 4.170 0.000 0.000 0.287 90 I C 0.897 177.080 176.117 0.109 0.000 1.090 90 I CA -0.086 61.194 61.300 -0.034 0.000 1.384 90 I CB 0.428 38.400 38.000 -0.046 0.000 1.420 90 I HN 0.531 nan 8.210 nan 0.000 0.575 91 H N 4.736 123.716 119.070 -0.149 0.000 2.803 91 H HA 0.015 4.571 4.556 0.000 0.000 0.330 91 H C 0.610 175.925 175.328 -0.022 0.000 1.057 91 H CA 0.013 55.891 56.048 -0.284 0.000 1.458 91 H CB 1.038 30.296 29.762 -0.840 0.000 1.470 91 H HN 0.485 nan 8.280 nan 0.000 0.560 92 E N 3.669 123.727 120.200 -0.237 0.000 2.169 92 E HA -0.220 4.130 4.350 0.000 0.000 0.202 92 E C 0.658 177.268 176.600 0.018 0.000 1.016 92 E CA 1.640 57.985 56.400 -0.092 0.000 0.817 92 E CB 0.096 29.733 29.700 -0.105 0.000 0.736 92 E HN 0.591 nan 8.360 nan 0.000 0.462 93 K N -0.063 120.423 120.400 0.144 0.000 2.699 93 K HA 0.089 4.409 4.320 0.000 0.000 0.210 93 K C -0.521 176.228 176.600 0.249 0.000 1.076 93 K CA -0.475 55.938 56.287 0.211 0.000 1.109 93 K CB 0.287 32.909 32.500 0.204 0.000 0.862 93 K HN 0.095 nan 8.250 nan 0.000 0.470 94 Y N 1.031 121.408 120.300 0.129 0.000 2.497 94 Y HA 0.061 4.611 4.550 0.000 0.000 0.334 94 Y C -0.273 175.634 175.900 0.012 0.000 1.199 94 Y CA -0.324 57.796 58.100 0.032 0.000 1.425 94 Y CB 0.682 39.152 38.460 0.016 0.000 1.291 94 Y HN -0.205 nan 8.280 nan 0.000 0.562 95 V N 6.760 126.263 119.914 -0.685 0.000 2.349 95 V HA 0.190 4.310 4.120 0.000 0.000 0.284 95 V C 0.033 175.586 176.094 -0.902 0.000 1.014 95 V CA -0.839 61.069 62.300 -0.654 0.000 0.826 95 V CB 0.911 32.563 31.823 -0.285 0.000 1.009 95 V HN 0.915 nan 8.190 nan 0.000 0.431 96 S N 3.707 118.864 115.700 -0.904 0.000 2.573 96 S HA 0.474 4.944 4.470 0.000 0.000 0.277 96 S C 1.402 175.844 174.600 -0.263 0.000 1.346 96 S CA 1.183 59.090 58.200 -0.488 0.000 1.034 96 S CB 0.702 63.774 63.200 -0.213 0.000 0.879 96 S HN 1.688 nan 8.310 nan 0.000 0.528 97 G N 3.172 111.876 108.800 -0.161 0.000 4.526 97 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 97 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 97 G C 0.829 175.564 174.900 -0.275 0.000 1.428 97 G CA 0.435 45.425 45.100 -0.183 0.000 0.928 97 G HN 0.676 nan 8.290 nan 0.000 0.639 98 L N 0.549 121.603 121.223 -0.282 0.000 2.395 98 L HA 0.234 4.574 4.340 0.000 0.000 0.218 98 L C 0.927 177.561 176.870 -0.395 0.000 1.130 98 L CA 0.996 55.626 54.840 -0.351 0.000 0.826 98 L CB -0.168 41.746 42.059 -0.242 0.000 0.941 98 L HN 0.409 nan 8.230 nan 0.000 0.451 99 E N 0.663 120.720 120.200 -0.237 0.000 2.264 99 E HA -0.162 4.188 4.350 0.000 0.000 0.223 99 E C -0.662 175.972 176.600 0.056 0.000 1.220 99 E CA 0.652 57.023 56.400 -0.047 0.000 0.692 99 E CB -1.685 27.852 29.700 -0.271 0.000 1.203 99 E HN 0.331 nan 8.360 nan 0.000 0.384 100 I N 0.786 121.378 120.570 0.036 0.000 2.412 100 I HA 0.234 4.404 4.170 0.000 0.000 0.296 100 I C 0.811 176.998 176.117 0.117 0.000 0.987 100 I CA -0.860 60.473 61.300 0.055 0.000 1.180 100 I CB 1.337 39.325 38.000 -0.019 0.000 1.340 100 I HN 0.106 nan 8.210 nan 0.000 0.455 101 N N 3.133 121.862 118.700 0.048 0.000 2.740 101 N HA -0.190 4.550 4.740 0.000 0.000 0.248 101 N C -0.284 175.126 175.510 -0.167 0.000 1.062 101 N CA 0.649 53.609 53.050 -0.149 0.000 0.704 101 N CB -1.072 37.302 38.487 -0.188 0.000 0.968 101 N HN 0.637 nan 8.380 nan 0.000 0.547 102 D N 1.188 121.553 120.400 -0.058 0.000 2.455 102 D HA 0.353 4.993 4.640 0.000 0.000 0.234 102 D C 0.154 176.272 176.300 -0.304 0.000 1.224 102 D CA 0.248 54.200 54.000 -0.080 0.000 0.999 102 D CB -0.189 40.688 40.800 0.129 0.000 1.072 102 D HN 0.467 nan 8.370 nan 0.000 0.514 103 I N 1.379 121.670 120.570 -0.465 0.000 2.743 103 I HA 0.587 4.757 4.170 0.000 0.000 0.292 103 I C -1.774 174.129 176.117 -0.357 0.000 1.343 103 I CA -0.503 60.519 61.300 -0.464 0.000 1.038 103 I CB 1.654 39.192 38.000 -0.769 0.000 1.311 103 I HN 0.314 nan 8.210 nan 0.000 0.426 104 A N 7.078 129.845 122.820 -0.088 0.000 2.569 104 A HA 0.904 5.224 4.320 0.000 0.000 0.290 104 A C -2.106 175.624 177.584 0.244 0.000 1.136 104 A CA -0.609 51.482 52.037 0.091 0.000 0.710 104 A CB 2.062 21.043 19.000 -0.032 0.000 1.303 104 A HN 0.643 nan 8.150 nan 0.000 0.413 105 L N 0.591 121.959 121.223 0.242 0.000 2.401 105 L HA 0.647 4.987 4.340 0.000 0.000 0.266 105 L C -1.307 175.695 176.870 0.220 0.000 0.991 105 L CA -0.461 54.510 54.840 0.218 0.000 0.818 105 L CB 2.070 44.168 42.059 0.066 0.000 1.321 105 L HN 0.648 nan 8.230 nan 0.000 0.413 106 I N 2.694 123.444 120.570 0.301 0.000 2.498 106 I HA 0.360 4.530 4.170 0.000 0.000 0.290 106 I C -0.520 175.649 176.117 0.087 0.000 1.032 106 I CA -0.585 60.812 61.300 0.163 0.000 1.073 106 I CB 2.210 40.266 38.000 0.093 0.000 1.251 106 I HN 0.429 nan 8.210 nan 0.000 0.426 107 K N 6.416 126.710 120.400 -0.177 0.000 2.183 107 K HA 0.611 4.931 4.320 0.000 0.000 0.274 107 K C -0.848 175.607 176.600 -0.242 0.000 1.009 107 K CA -0.485 55.443 56.287 -0.599 0.000 0.888 107 K CB 1.106 33.069 32.500 -0.895 0.000 1.078 107 K HN 0.503 nan 8.250 nan 0.000 0.459 108 I N 1.911 122.363 120.570 -0.196 0.000 2.577 108 I HA 0.221 4.391 4.170 0.000 0.000 0.300 108 I C 0.172 176.278 176.117 -0.018 0.000 0.990 108 I CA -0.316 60.973 61.300 -0.019 0.000 1.283 108 I CB 1.949 39.961 38.000 0.021 0.000 1.411 108 I HN 0.570 nan 8.210 nan 0.000 0.515 109 T N 5.849 120.450 114.554 0.078 0.000 3.295 109 T HA 0.361 4.711 4.350 0.000 0.000 0.331 109 T C -2.763 172.061 174.700 0.207 0.000 1.142 109 T CA -1.124 61.025 62.100 0.082 0.000 1.078 109 T CB 1.600 70.499 68.868 0.051 0.000 1.150 109 T HN 0.312 nan 8.240 nan 0.000 0.465 110 P HA 0.425 nan 4.420 nan 0.000 0.276 110 P C -2.733 174.564 177.300 -0.006 0.000 1.261 110 P CA -1.518 61.607 63.100 0.041 0.000 0.800 110 P CB -0.285 31.440 31.700 0.042 0.000 1.066 111 P HA 0.009 nan 4.420 nan 0.000 0.271 111 P C -0.376 176.854 177.300 -0.117 0.000 1.233 111 P CA 0.102 63.158 63.100 -0.073 0.000 0.789 111 P CB 0.224 31.887 31.700 -0.062 0.000 0.951 112 V N -2.212 117.585 119.914 -0.195 0.000 2.612 112 V HA 0.600 4.720 4.120 0.000 0.000 0.301 112 V C -2.223 173.796 176.094 -0.125 0.000 1.046 112 V CA -2.557 59.593 62.300 -0.251 0.000 0.946 112 V CB 1.042 32.529 31.823 -0.560 0.000 1.003 112 V HN 0.465 nan 8.190 nan 0.000 0.459 113 P HA 0.357 nan 4.420 nan 0.000 0.292 113 P C -0.660 176.642 177.300 0.003 0.000 1.287 113 P CA -0.315 62.773 63.100 -0.021 0.000 0.800 113 P CB 1.299 32.995 31.700 -0.006 0.000 0.945 114 C N 3.259 122.575 119.300 0.028 0.000 2.499 114 C HA 0.668 5.128 4.460 0.000 0.000 0.386 114 C C 1.318 176.348 174.990 0.067 0.000 1.293 114 C CA 0.707 59.762 59.018 0.061 0.000 1.884 114 C CB -0.216 27.568 27.740 0.073 0.000 2.509 114 C HN 0.854 nan 8.230 nan 0.000 0.566 115 G N 3.995 112.849 108.800 0.090 0.000 3.195 115 G HA2 0.470 4.430 3.960 0.000 0.000 0.217 115 G HA3 0.470 4.430 3.960 0.000 0.000 0.217 115 G C -2.057 172.882 174.900 0.064 0.000 1.166 115 G CA -0.290 44.861 45.100 0.085 0.000 0.812 115 G HN 0.306 nan 8.290 nan 0.000 0.617 116 P HA 0.120 nan 4.420 nan 0.000 0.221 116 P C 0.500 177.577 177.300 -0.371 0.000 1.150 116 P CA 0.961 63.965 63.100 -0.161 0.000 0.800 116 P CB 0.046 31.644 31.700 -0.170 0.000 0.787 117 F N -1.526 118.441 119.950 0.027 0.000 2.654 117 F HA 0.366 4.893 4.527 0.000 0.000 0.303 117 F C 0.626 176.468 175.800 0.071 0.000 1.099 117 F CA -0.184 57.837 58.000 0.034 0.000 1.270 117 F CB 0.192 39.217 39.000 0.041 0.000 1.024 117 F HN -0.248 nan 8.300 nan 0.000 0.548 118 I N -0.112 120.585 120.570 0.211 0.000 2.627 118 I HA 0.641 4.811 4.170 0.000 0.000 0.288 118 I C -0.077 176.147 176.117 0.178 0.000 1.202 118 I CA -0.553 60.876 61.300 0.215 0.000 1.050 118 I CB 1.845 39.973 38.000 0.212 0.000 1.264 118 I HN 0.041 nan 8.210 nan 0.000 0.429 119 G N 5.898 114.836 108.800 0.230 0.000 2.623 119 G HA2 0.642 4.602 3.960 0.000 0.000 0.290 119 G HA3 0.642 4.602 3.960 0.000 0.000 0.290 119 G C -3.363 171.742 174.900 0.341 0.000 1.437 119 G CA -0.951 44.290 45.100 0.234 0.000 0.798 119 G HN 0.242 nan 8.290 nan 0.000 0.488 120 P HA 0.420 nan 4.420 nan 0.000 0.275 120 P C 0.272 177.709 177.300 0.227 0.000 1.266 120 P CA 0.083 63.333 63.100 0.250 0.000 0.793 120 P CB 1.546 33.329 31.700 0.139 0.000 1.074 121 G N -1.050 107.708 108.800 -0.070 0.000 2.644 121 G HA2 0.526 4.486 3.960 0.000 0.000 0.307 121 G HA3 0.526 4.486 3.960 0.000 0.000 0.307 121 G C -1.198 173.488 174.900 -0.357 0.000 1.250 121 G CA -0.492 44.205 45.100 -0.671 0.000 0.996 121 G HN 0.579 nan 8.290 nan 0.000 0.489 122 C N -0.538 118.542 119.300 -0.366 0.000 2.391 122 C HA 0.741 5.201 4.460 0.000 0.000 0.339 122 C C 0.332 175.254 174.990 -0.113 0.000 1.205 122 C CA -0.442 58.482 59.018 -0.158 0.000 1.937 122 C CB 0.458 28.137 27.740 -0.102 0.000 2.341 122 C HN 0.543 nan 8.230 nan 0.000 0.516 123 L N 2.281 123.480 121.223 -0.041 0.000 2.331 123 L HA 0.517 4.857 4.340 0.000 0.000 0.268 123 L C -2.199 174.699 176.870 0.046 0.000 1.015 123 L CA -1.710 53.136 54.840 0.009 0.000 0.807 123 L CB 0.784 42.861 42.059 0.030 0.000 1.293 123 L HN 0.346 nan 8.230 nan 0.000 0.451 124 P HA 0.103 nan 4.420 nan 0.000 0.271 124 P C -0.497 176.899 177.300 0.159 0.000 1.244 124 P CA -0.186 62.996 63.100 0.136 0.000 0.793 124 P CB 0.647 32.490 31.700 0.239 0.000 0.984 125 Q N 0.604 120.494 119.800 0.150 0.000 2.240 125 Q HA 0.267 4.607 4.340 0.000 0.000 0.194 125 Q C 0.915 177.071 176.000 0.260 0.000 0.982 125 Q CA 0.960 56.850 55.803 0.146 0.000 0.842 125 Q CB -0.047 28.742 28.738 0.084 0.000 0.941 125 Q HN 0.527 nan 8.270 nan 0.000 0.516 126 A N -0.872 121.934 122.820 -0.023 0.000 3.264 126 A HA 0.178 4.498 4.320 0.000 0.000 0.197 126 A C 0.810 177.949 177.584 -0.742 0.000 1.144 126 A CA 0.552 52.392 52.037 -0.327 0.000 1.539 126 A CB -1.791 17.035 19.000 -0.291 0.000 0.876 126 A HN 0.915 nan 8.150 nan 0.000 0.498 127 G N -0.438 107.361 108.800 -1.668 0.000 2.828 127 G HA2 0.202 4.162 3.960 0.000 0.000 0.463 127 G HA3 0.202 4.162 3.960 0.000 0.000 0.463 127 G C -2.256 171.719 174.900 -1.541 0.000 1.394 127 G CA 0.184 44.079 45.100 -2.007 0.000 0.862 127 G HN 1.240 nan 8.290 nan 0.000 0.540 128 P HA 0.362 nan 4.420 nan 0.000 0.274 128 P C -2.507 174.655 177.300 -0.231 0.000 1.231 128 P CA -1.025 61.888 63.100 -0.311 0.000 0.790 128 P CB 0.009 31.646 31.700 -0.105 0.000 0.951 129 P HA 0.085 nan 4.420 nan 0.000 0.258 129 P C 0.419 177.668 177.300 -0.085 0.000 1.187 129 P CA 0.592 63.637 63.100 -0.093 0.000 0.767 129 P CB 0.236 31.907 31.700 -0.049 0.000 0.770 133 P HA 0.573 nan 4.420 nan 0.000 0.276 133 P C -0.875 176.423 177.300 -0.003 0.000 1.244 133 P CA -0.018 63.076 63.100 -0.010 0.000 0.801 133 P CB 1.312 33.014 31.700 0.003 0.000 1.006 134 Q N -1.079 118.723 119.800 0.004 0.000 2.575 134 Q HA 0.337 4.677 4.340 0.000 0.000 0.290 134 Q C -1.374 174.656 176.000 0.051 0.000 0.963 134 Q CA -0.591 55.226 55.803 0.024 0.000 0.783 134 Q CB 2.480 31.226 28.738 0.013 0.000 1.467 134 Q HN 0.481 nan 8.270 nan 0.000 0.402 135 T N 0.639 115.258 114.554 0.108 0.000 2.753 135 T HA 0.559 4.909 4.350 0.000 0.000 0.297 135 T C -0.701 174.158 174.700 0.265 0.000 0.981 135 T CA -0.157 62.042 62.100 0.164 0.000 0.956 135 T CB -0.552 68.463 68.868 0.245 0.000 0.936 135 T HN 0.508 nan 8.240 nan 0.000 0.463 136 C N 4.737 124.104 119.300 0.111 0.000 2.562 136 C HA 0.801 5.261 4.460 0.000 0.000 0.332 136 C C -0.756 174.208 174.990 -0.044 0.000 1.201 136 C CA -1.081 58.010 59.018 0.122 0.000 1.803 136 C CB 0.670 28.395 27.740 -0.025 0.000 2.328 136 C HN 0.941 nan 8.230 nan 0.000 0.500 137 W N 0.360 121.560 121.300 -0.166 0.000 2.864 137 W HA 0.704 5.364 4.660 -0.000 0.000 0.343 137 W C -0.458 175.851 176.519 -0.351 0.000 1.109 137 W CA -0.575 56.625 57.345 -0.241 0.000 1.192 137 W CB 1.511 30.785 29.460 -0.310 0.000 1.426 137 W HN 0.644 nan 8.180 nan 0.000 0.529 138 V N -0.268 119.586 119.914 -0.099 0.000 2.823 138 V HA 0.954 5.074 4.120 0.000 0.000 0.312 138 V C -0.438 175.518 176.094 -0.231 0.000 1.072 138 V CA -0.894 61.302 62.300 -0.174 0.000 0.937 138 V CB 1.105 32.873 31.823 -0.091 0.000 1.013 138 V HN 0.589 nan 8.190 nan 0.000 0.430 139 T N -0.167 114.188 114.554 -0.332 0.000 2.906 139 T HA 0.996 5.346 4.350 0.000 0.000 0.295 139 T C -0.056 174.463 174.700 -0.302 0.000 1.061 139 T CA -0.211 61.643 62.100 -0.410 0.000 1.000 139 T CB 1.617 70.042 68.868 -0.738 0.000 1.103 139 T HN 2.187 nan 8.240 nan 0.000 0.486 140 G N -0.134 108.445 108.800 -0.369 0.000 2.355 140 G HA2 0.406 4.366 3.960 0.000 0.000 0.296 140 G HA3 0.406 4.366 3.960 0.000 0.000 0.296 140 G C -1.185 173.496 174.900 -0.366 0.000 1.507 140 G CA -0.877 44.048 45.100 -0.292 0.000 0.823 140 G HN 0.689 nan 8.290 nan 0.000 0.569 141 W N 1.500 122.766 121.300 -0.057 0.000 3.151 141 W HA 0.390 5.050 4.660 0.000 0.000 0.424 141 W C 0.967 177.461 176.519 -0.042 0.000 1.012 141 W CA -0.096 57.135 57.345 -0.190 0.000 2.018 141 W CB 0.800 29.846 29.460 -0.690 0.000 1.087 141 W HN 0.796 nan 8.180 nan 0.000 0.740 142 G N 0.024 108.948 108.800 0.207 0.000 2.494 142 G HA2 0.176 4.136 3.960 0.000 0.000 0.270 142 G HA3 0.176 4.136 3.960 0.000 0.000 0.270 142 G C -0.820 174.207 174.900 0.213 0.000 1.423 142 G CA -0.405 44.789 45.100 0.157 0.000 1.055 142 G HN -0.106 nan 8.290 nan 0.000 0.536 143 Y N -0.537 119.831 120.300 0.114 0.000 2.550 143 Y HA 0.153 4.703 4.550 0.000 0.000 0.343 143 Y C 1.641 177.579 175.900 0.064 0.000 1.245 143 Y CA -0.415 57.735 58.100 0.084 0.000 1.462 143 Y CB 0.596 39.099 38.460 0.071 0.000 1.340 143 Y HN 0.125 nan 8.280 nan 0.000 0.604 144 L N 0.549 121.906 121.223 0.223 0.000 2.463 144 L HA 0.171 4.511 4.340 0.000 0.000 0.219 144 L C 0.211 177.141 176.870 0.101 0.000 1.088 144 L CA 0.686 55.602 54.840 0.126 0.000 0.849 144 L CB -0.053 42.058 42.059 0.086 0.000 1.012 144 L HN 0.452 nan 8.230 nan 0.000 0.468 145 K N -0.142 120.318 120.400 0.099 0.000 2.508 145 K HA 0.298 4.618 4.320 0.000 0.000 0.260 145 K C -0.792 175.848 176.600 0.067 0.000 0.949 145 K CA -0.837 55.486 56.287 0.060 0.000 0.834 145 K CB 2.094 34.605 32.500 0.018 0.000 1.365 145 K HN -0.138 nan 8.250 nan 0.000 0.437 146 E N 2.752 122.994 120.200 0.069 0.000 2.765 146 E HA -0.192 4.158 4.350 0.000 0.000 0.256 146 E C 0.112 176.718 176.600 0.010 0.000 0.935 146 E CA 1.116 57.566 56.400 0.084 0.000 0.954 146 E CB 0.332 30.064 29.700 0.052 0.000 0.908 146 E HN 0.595 nan 8.360 nan 0.000 0.500 147 K N 2.196 122.604 120.400 0.014 0.000 1.789 147 K HA -0.269 4.051 4.320 0.000 0.000 0.500 147 K C -0.144 176.114 176.600 -0.571 0.000 1.852 147 K CA 1.740 57.900 56.287 -0.213 0.000 0.769 147 K CB -1.418 31.033 32.500 -0.082 0.000 1.303 147 K HN 1.152 nan 8.250 nan 0.000 0.656 148 G N -0.273 108.283 108.800 -0.407 0.000 3.115 148 G HA2 -0.082 3.878 3.960 0.000 0.000 0.291 148 G HA3 -0.082 3.878 3.960 0.000 0.000 0.291 148 G C -1.357 173.220 174.900 -0.537 0.000 1.012 148 G CA -0.050 44.835 45.100 -0.357 0.000 0.929 148 G HN 0.491 nan 8.290 nan 0.000 0.413 149 P HA -0.148 nan 4.420 nan 0.000 0.213 149 P C 1.359 178.630 177.300 -0.048 0.000 1.176 149 P CA 1.008 64.014 63.100 -0.157 0.000 0.919 149 P CB 0.066 31.736 31.700 -0.049 0.000 0.791 150 R N 0.379 120.875 120.500 -0.006 0.000 2.619 150 R HA 0.115 4.455 4.340 0.000 0.000 0.268 150 R C 0.756 177.167 176.300 0.185 0.000 0.990 150 R CA 0.788 56.939 56.100 0.086 0.000 1.092 150 R CB -0.942 29.387 30.300 0.048 0.000 0.935 150 R HN 0.297 nan 8.270 nan 0.000 0.415 151 T N -1.730 112.968 114.554 0.240 0.000 2.922 151 T HA 0.368 4.718 4.350 0.000 0.000 0.281 151 T C 0.104 174.921 174.700 0.194 0.000 1.005 151 T CA -0.919 61.357 62.100 0.293 0.000 0.982 151 T CB 1.415 70.458 68.868 0.293 0.000 1.158 151 T HN 0.307 nan 8.240 nan 0.000 0.566 152 S N 1.428 117.247 115.700 0.197 0.000 2.448 152 S HA 0.324 4.794 4.470 0.000 0.000 0.279 152 S C -1.671 173.051 174.600 0.204 0.000 1.195 152 S CA -1.640 56.661 58.200 0.168 0.000 1.051 152 S CB 0.268 63.554 63.200 0.143 0.000 0.948 152 S HN 0.500 nan 8.310 nan 0.000 0.493 153 P HA 0.019 nan 4.420 nan 0.000 0.218 153 P C 0.038 177.481 177.300 0.238 0.000 1.149 153 P CA 0.841 64.014 63.100 0.123 0.000 0.817 153 P CB 0.100 31.840 31.700 0.066 0.000 0.785 154 T N 1.335 116.015 114.554 0.209 0.000 2.767 154 T HA 0.317 4.667 4.350 0.000 0.000 0.284 154 T C -0.154 174.601 174.700 0.091 0.000 0.973 154 T CA -0.604 61.613 62.100 0.195 0.000 0.996 154 T CB 0.389 69.317 68.868 0.099 0.000 0.927 154 T HN -0.183 nan 8.240 nan 0.000 0.456 155 L N 4.782 125.981 121.223 -0.040 0.000 2.615 155 L HA 0.067 4.407 4.340 0.000 0.000 0.284 155 L C 0.204 176.885 176.870 -0.316 0.000 1.237 155 L CA 0.832 55.266 54.840 -0.678 0.000 0.905 155 L CB 0.166 41.786 42.059 -0.732 0.000 1.149 155 L HN 0.520 nan 8.230 nan 0.000 0.499 156 Q N 4.608 124.215 119.800 -0.322 0.000 2.241 156 Q HA 0.555 4.895 4.340 0.000 0.000 0.262 156 Q C -0.852 175.076 176.000 -0.119 0.000 1.014 156 Q CA -0.557 55.168 55.803 -0.130 0.000 0.885 156 Q CB 1.916 30.607 28.738 -0.078 0.000 1.311 156 Q HN 0.798 nan 8.270 nan 0.000 0.461 157 E N -1.005 119.215 120.200 0.032 0.000 2.390 157 E HA 0.844 5.194 4.350 0.000 0.000 0.277 157 E C -1.693 175.049 176.600 0.237 0.000 0.939 157 E CA -1.175 55.310 56.400 0.142 0.000 0.769 157 E CB 1.970 31.886 29.700 0.360 0.000 1.251 157 E HN 0.518 nan 8.360 nan 0.000 0.450 158 A N 1.710 124.637 122.820 0.179 0.000 2.574 158 A HA 0.632 4.952 4.320 0.000 0.000 0.297 158 A C -1.145 176.098 177.584 -0.568 0.000 1.062 158 A CA -1.067 50.907 52.037 -0.104 0.000 0.686 158 A CB 1.389 20.352 19.000 -0.063 0.000 1.285 158 A HN 0.748 nan 8.150 nan 0.000 0.403 159 R N 0.406 120.370 120.500 -0.894 0.000 2.297 159 R HA 0.730 5.070 4.340 0.000 0.000 0.308 159 R C -0.328 175.721 176.300 -0.419 0.000 1.029 159 R CA -0.370 55.062 56.100 -1.114 0.000 0.929 159 R CB 1.062 30.592 30.300 -1.283 0.000 1.046 159 R HN 1.066 nan 8.270 nan 0.000 0.461 160 V N -1.129 118.537 119.914 -0.414 0.000 3.126 160 V HA 0.935 5.055 4.120 0.000 0.000 0.314 160 V C -0.481 175.362 176.094 -0.419 0.000 1.138 160 V CA -1.153 60.877 62.300 -0.450 0.000 1.034 160 V CB 1.792 33.375 31.823 -0.400 0.000 1.075 160 V HN 0.994 nan 8.190 nan 0.000 0.442 161 A N 2.271 124.719 122.820 -0.620 0.000 2.318 161 A HA 0.807 5.127 4.320 0.000 0.000 0.324 161 A C -0.315 177.133 177.584 -0.227 0.000 1.170 161 A CA -0.813 51.043 52.037 -0.302 0.000 0.810 161 A CB 0.666 19.557 19.000 -0.181 0.000 1.198 161 A HN 0.996 nan 8.150 nan 0.000 0.484 162 L N 2.649 123.792 121.223 -0.133 0.000 2.490 162 L HA 0.170 4.510 4.340 0.000 0.000 0.274 162 L C -0.229 176.597 176.870 -0.073 0.000 1.201 162 L CA 0.570 55.351 54.840 -0.098 0.000 0.869 162 L CB 0.076 42.092 42.059 -0.072 0.000 1.123 162 L HN 0.513 nan 8.230 nan 0.000 0.484 163 I N 2.084 122.619 120.570 -0.058 0.000 2.433 163 I HA 0.209 4.379 4.170 0.000 0.000 0.292 163 I C -0.237 175.829 176.117 -0.085 0.000 1.001 163 I CA -0.917 60.340 61.300 -0.071 0.000 1.119 163 I CB 1.924 39.891 38.000 -0.055 0.000 1.289 163 I HN 0.503 nan 8.210 nan 0.000 0.438 164 D N 4.838 125.173 120.400 -0.109 0.000 2.478 164 D HA 0.023 4.663 4.640 0.000 0.000 0.234 164 D C 1.248 177.485 176.300 -0.105 0.000 1.154 164 D CA 0.285 54.225 54.000 -0.100 0.000 0.874 164 D CB 1.231 41.968 40.800 -0.106 0.000 1.198 164 D HN 0.392 nan 8.370 nan 0.000 0.455 165 L N 1.728 122.912 121.223 -0.064 0.000 2.093 165 L HA -0.159 4.181 4.340 0.000 0.000 0.208 165 L C 2.039 178.868 176.870 -0.068 0.000 1.085 165 L CA 1.063 55.875 54.840 -0.046 0.000 0.755 165 L CB -0.408 41.645 42.059 -0.010 0.000 0.904 165 L HN 0.453 nan 8.230 nan 0.000 0.435 166 E N 0.298 120.452 120.200 -0.077 0.000 2.219 166 E HA -0.264 4.086 4.350 0.000 0.000 0.198 166 E C 2.053 178.560 176.600 -0.154 0.000 0.998 166 E CA 1.100 57.449 56.400 -0.084 0.000 0.818 166 E CB -0.159 29.501 29.700 -0.068 0.000 0.741 166 E HN 0.326 nan 8.360 nan 0.000 0.477 167 L N 0.424 121.496 121.223 -0.251 0.000 2.102 167 L HA 0.010 4.350 4.340 0.000 0.000 0.202 167 L C 2.332 178.820 176.870 -0.636 0.000 1.076 167 L CA 1.167 55.711 54.840 -0.494 0.000 0.761 167 L CB -0.500 41.194 42.059 -0.609 0.000 0.921 167 L HN 0.202 nan 8.230 nan 0.000 0.444 168 c N 0.771 119.137 118.600 -0.390 0.000 2.403 168 c HA -0.147 4.423 4.570 0.000 0.000 0.279 168 c C 1.833 176.005 174.090 0.136 0.000 1.269 168 c CA 0.972 57.259 56.329 -0.071 0.000 1.774 168 c CB -1.428 41.114 42.510 0.054 0.000 1.993 168 c HN 0.666 nan 8.230 nan 0.000 0.496 169 N N 0.435 119.162 118.700 0.044 0.000 3.331 169 N HA 0.152 4.892 4.740 0.000 0.000 0.303 169 N C 0.958 176.531 175.510 0.104 0.000 1.326 169 N CA 0.036 53.160 53.050 0.122 0.000 1.207 169 N CB -0.847 37.688 38.487 0.079 0.000 1.477 169 N HN 0.429 nan 8.380 nan 0.000 0.541 170 R N -0.884 119.738 120.500 0.203 0.000 3.258 170 R HA -0.269 4.071 4.340 0.000 0.000 0.185 170 R C -0.022 176.388 176.300 0.184 0.000 0.905 170 R CA 2.139 58.352 56.100 0.190 0.000 0.798 170 R CB -0.305 30.129 30.300 0.222 0.000 0.852 170 R HN 0.496 nan 8.270 nan 0.000 0.516 171 W N -2.672 118.590 121.300 -0.064 0.000 4.242 171 W HA 0.195 4.855 4.660 -0.000 0.000 0.209 171 W C 1.399 177.787 176.519 -0.219 0.000 2.764 171 W CA 0.128 57.372 57.345 -0.169 0.000 1.990 171 W CB -1.076 28.307 29.460 -0.128 0.000 1.829 171 W HN -0.185 nan 8.180 nan 0.000 0.469 172 Y N 0.483 120.965 120.300 0.302 0.000 2.449 172 Y HA 0.194 4.744 4.550 0.000 0.000 0.254 172 Y C 0.567 176.566 175.900 0.165 0.000 1.140 172 Y CA -0.019 58.202 58.100 0.202 0.000 1.272 172 Y CB -0.601 37.971 38.460 0.186 0.000 1.114 172 Y HN 0.153 nan 8.280 nan 0.000 0.525 173 N N 0.529 119.390 118.700 0.268 0.000 2.650 173 N HA -0.243 4.497 4.740 0.000 0.000 0.272 173 N C 1.039 176.648 175.510 0.164 0.000 1.058 173 N CA 0.458 53.616 53.050 0.180 0.000 0.765 173 N CB -0.827 37.745 38.487 0.142 0.000 0.902 173 N HN 0.729 nan 8.380 nan 0.000 0.551 174 G N 0.599 109.494 108.800 0.159 0.000 2.268 174 G HA2 -0.352 3.608 3.960 0.000 0.000 0.240 174 G HA3 -0.352 3.608 3.960 0.000 0.000 0.240 174 G C 0.834 175.812 174.900 0.130 0.000 1.010 174 G CA 0.500 45.672 45.100 0.120 0.000 0.618 174 G HN 0.547 nan 8.290 nan 0.000 0.516 175 R N 0.109 120.718 120.500 0.183 0.000 2.293 175 R HA 0.253 4.593 4.340 0.000 0.000 0.219 175 R C 1.079 177.487 176.300 0.180 0.000 1.091 175 R CA 0.668 56.875 56.100 0.178 0.000 1.004 175 R CB -0.185 30.273 30.300 0.263 0.000 0.865 175 R HN 0.558 nan 8.270 nan 0.000 0.469 176 I N 0.677 121.333 120.570 0.144 0.000 2.472 176 I HA 0.162 4.332 4.170 0.000 0.000 0.290 176 I C 0.402 176.571 176.117 0.086 0.000 1.016 176 I CA -0.132 61.231 61.300 0.104 0.000 1.348 176 I CB 1.221 39.262 38.000 0.068 0.000 1.417 176 I HN -0.027 nan 8.210 nan 0.000 0.521 177 R N 2.297 122.847 120.500 0.085 0.000 2.923 177 R HA 0.375 4.715 4.340 0.000 0.000 0.252 177 R C 1.029 177.368 176.300 0.065 0.000 1.130 177 R CA -0.485 55.657 56.100 0.069 0.000 1.043 177 R CB 1.176 31.518 30.300 0.069 0.000 1.205 177 R HN 0.678 nan 8.270 nan 0.000 0.495 178 S N -1.072 114.661 115.700 0.055 0.000 2.447 178 S HA -0.139 4.331 4.470 0.000 0.000 0.233 178 S C 1.386 176.032 174.600 0.075 0.000 1.006 178 S CA 1.431 59.667 58.200 0.059 0.000 0.957 178 S CB -0.497 62.732 63.200 0.049 0.000 0.773 178 S HN 0.785 nan 8.310 nan 0.000 0.507 179 T N -1.110 113.490 114.554 0.077 0.000 3.272 179 T HA 0.322 4.672 4.350 0.000 0.000 0.250 179 T C 0.299 175.096 174.700 0.161 0.000 1.082 179 T CA -0.503 61.662 62.100 0.108 0.000 0.968 179 T CB -0.676 68.258 68.868 0.110 0.000 1.015 179 T HN 0.458 nan 8.240 nan 0.000 0.563 180 N N -0.256 118.517 118.700 0.122 0.000 2.643 180 N HA 0.715 5.455 4.740 0.000 0.000 0.305 180 N C -1.569 174.002 175.510 0.102 0.000 1.283 180 N CA -0.971 52.145 53.050 0.110 0.000 0.946 180 N CB 1.676 40.204 38.487 0.069 0.000 1.149 180 N HN -0.033 nan 8.380 nan 0.000 0.600 181 V N 0.472 120.444 119.914 0.097 0.000 2.823 181 V HA 0.243 4.363 4.120 0.000 0.000 0.296 181 V C -1.212 174.960 176.094 0.129 0.000 1.250 181 V CA -0.740 61.615 62.300 0.092 0.000 0.939 181 V CB 1.355 33.237 31.823 0.098 0.000 1.062 181 V HN 0.784 nan 8.190 nan 0.000 0.433 182 c N 3.766 122.414 118.600 0.082 0.000 2.382 182 c HA 0.947 5.517 4.570 0.000 0.000 0.327 182 c C 0.451 174.587 174.090 0.075 0.000 1.250 182 c CA -0.440 55.961 56.329 0.120 0.000 1.707 182 c CB 0.885 43.452 42.510 0.095 0.000 2.272 182 c HN 1.068 nan 8.230 nan 0.000 0.506 183 A N 3.062 125.956 122.820 0.123 0.000 2.499 183 A HA 0.698 5.018 4.320 0.000 0.000 0.280 183 A C -1.382 176.182 177.584 -0.033 0.000 1.135 183 A CA -0.322 51.692 52.037 -0.038 0.000 0.744 183 A CB 0.366 19.223 19.000 -0.238 0.000 1.213 183 A HN 0.826 nan 8.150 nan 0.000 0.434 184 Y N 2.259 122.596 120.300 0.061 0.000 2.420 184 Y HA 0.432 4.982 4.550 0.000 0.000 0.334 184 Y C -1.495 174.446 175.900 0.068 0.000 1.094 184 Y CA -2.006 56.132 58.100 0.062 0.000 1.126 184 Y CB 1.618 40.085 38.460 0.012 0.000 1.217 184 Y HN 0.504 nan 8.280 nan 0.000 0.462 185 P HA -0.134 nan 4.420 nan 0.000 0.216 185 P C 0.683 177.978 177.300 -0.009 0.000 1.150 185 P CA 1.699 64.910 63.100 0.184 0.000 0.837 185 P CB 0.228 32.091 31.700 0.271 0.000 0.786 186 R N -1.317 119.211 120.500 0.047 0.000 2.359 186 R HA 0.325 4.665 4.340 0.000 0.000 0.231 186 R C 0.519 176.813 176.300 -0.010 0.000 0.913 186 R CA 0.262 56.351 56.100 -0.018 0.000 1.075 186 R CB -0.177 30.110 30.300 -0.021 0.000 1.087 186 R HN 0.117 nan 8.270 nan 0.000 0.515 187 G N 2.325 111.150 108.800 0.041 0.000 2.978 187 G HA2 -0.260 3.700 3.960 0.000 0.000 0.686 187 G HA3 -0.260 3.700 3.960 0.000 0.000 0.686 187 G C -0.031 174.918 174.900 0.083 0.000 1.288 187 G CA -0.310 44.823 45.100 0.056 0.000 1.026 187 G HN 0.363 nan 8.290 nan 0.000 0.587 188 I N 0.655 121.305 120.570 0.133 0.000 6.091 188 I HA -0.231 3.939 4.170 0.000 0.000 0.126 188 I C 0.193 176.370 176.117 0.099 0.000 1.344 188 I CA 1.980 63.360 61.300 0.133 0.000 2.541 188 I CB -0.180 37.961 38.000 0.235 0.000 2.491 188 I HN 1.236 nan 8.210 nan 0.000 0.299 189 D N 2.999 123.436 120.400 0.061 0.000 2.808 189 D HA 0.383 5.023 4.640 0.000 0.000 0.294 189 D C -0.505 175.829 176.300 0.056 0.000 1.278 189 D CA 0.368 54.401 54.000 0.054 0.000 0.756 189 D CB 0.962 41.791 40.800 0.048 0.000 1.271 189 D HN 0.617 nan 8.370 nan 0.000 0.425 190 T N -1.505 113.088 114.554 0.064 0.000 2.771 190 T HA 0.674 5.024 4.350 0.000 0.000 0.290 190 T C 0.284 175.004 174.700 0.034 0.000 1.005 190 T CA -0.424 61.706 62.100 0.050 0.000 0.944 190 T CB 0.968 69.867 68.868 0.051 0.000 1.147 190 T HN 0.626 nan 8.240 nan 0.000 0.534 191 c N 0.035 118.649 118.600 0.024 0.000 3.231 191 c HA 0.321 4.891 4.570 0.000 0.000 0.343 191 c C -1.266 172.788 174.090 -0.059 0.000 1.349 191 c CA -0.873 55.471 56.329 0.024 0.000 1.209 191 c CB 1.415 43.986 42.510 0.102 0.000 1.475 191 c HN 1.021 nan 8.230 nan 0.000 0.460 192 Q N 1.249 120.950 119.800 -0.166 0.000 2.310 192 Q HA 0.314 4.654 4.340 0.000 0.000 0.315 192 Q C 1.146 176.934 176.000 -0.354 0.000 1.081 192 Q CA 1.312 56.933 55.803 -0.303 0.000 0.981 192 Q CB -0.343 28.102 28.738 -0.490 0.000 1.184 192 Q HN 1.826 nan 8.270 nan 0.000 0.389 193 G N 2.772 111.481 108.800 -0.151 0.000 2.234 193 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 193 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 193 G C 0.359 175.342 174.900 0.138 0.000 0.997 193 G CA 0.235 45.332 45.100 -0.006 0.000 0.623 193 G HN 0.587 nan 8.290 nan 0.000 0.514 194 D N 1.044 121.482 120.400 0.063 0.000 2.354 194 D HA 0.209 4.849 4.640 0.000 0.000 0.209 194 D C 1.351 177.690 176.300 0.065 0.000 1.015 194 D CA 0.727 54.781 54.000 0.090 0.000 0.867 194 D CB 0.113 40.945 40.800 0.054 0.000 0.933 194 D HN 0.390 nan 8.370 nan 0.000 0.520 195 S N -0.244 115.481 115.700 0.041 0.000 2.573 195 S HA 0.291 4.761 4.470 0.000 0.000 0.297 195 S C 1.583 176.150 174.600 -0.055 0.000 1.280 195 S CA 0.808 59.021 58.200 0.021 0.000 1.061 195 S CB 0.857 64.099 63.200 0.070 0.000 0.812 195 S HN 0.474 nan 8.310 nan 0.000 0.500 196 G N 1.841 110.610 108.800 -0.051 0.000 2.213 196 G HA2 -0.160 3.800 3.960 0.000 0.000 0.236 196 G HA3 -0.160 3.800 3.960 0.000 0.000 0.236 196 G C 0.381 175.298 174.900 0.028 0.000 0.991 196 G CA -0.132 44.933 45.100 -0.058 0.000 0.629 196 G HN 1.134 nan 8.290 nan 0.000 0.517 197 G N 0.591 109.427 108.800 0.060 0.000 2.616 197 G HA2 0.651 4.611 3.960 0.000 0.000 0.268 197 G HA3 0.651 4.611 3.960 0.000 0.000 0.268 197 G C -2.093 172.866 174.900 0.098 0.000 1.213 197 G CA -0.373 44.778 45.100 0.085 0.000 0.926 197 G HN 0.338 nan 8.290 nan 0.000 0.523 198 P HA 0.363 nan 4.420 nan 0.000 0.285 198 P C -1.192 176.093 177.300 -0.025 0.000 1.269 198 P CA -0.712 62.423 63.100 0.058 0.000 0.844 198 P CB 2.151 33.917 31.700 0.109 0.000 1.094 199 L N 2.740 123.918 121.223 -0.076 0.000 2.318 199 L HA 0.460 4.800 4.340 0.000 0.000 0.277 199 L C -0.413 176.390 176.870 -0.111 0.000 1.008 199 L CA -0.438 54.268 54.840 -0.224 0.000 0.846 199 L CB 0.503 42.285 42.059 -0.462 0.000 1.220 199 L HN 0.312 nan 8.230 nan 0.000 0.423 200 M N 2.633 122.185 119.600 -0.079 0.000 2.613 200 M HA 0.399 4.879 4.480 0.000 0.000 0.301 200 M C 0.242 176.644 176.300 0.170 0.000 1.205 200 M CA -0.338 54.984 55.300 0.036 0.000 0.950 200 M CB 1.212 33.800 32.600 -0.020 0.000 1.585 200 M HN 0.403 nan 8.290 nan 0.000 0.490 201 D N -0.346 120.040 120.400 -0.024 0.000 2.355 201 D HA 0.052 4.692 4.640 0.000 0.000 0.206 201 D C -0.171 176.114 176.300 -0.024 0.000 1.010 201 D CA 0.491 54.485 54.000 -0.011 0.000 0.875 201 D CB 0.118 40.907 40.800 -0.019 0.000 0.966 201 D HN 0.594 nan 8.370 nan 0.000 0.512 202 T N 1.050 115.525 114.554 -0.132 0.000 2.622 202 T HA -0.230 4.120 4.350 0.000 0.000 0.250 202 T C 0.299 174.930 174.700 -0.116 0.000 0.999 202 T CA 0.592 62.636 62.100 -0.093 0.000 1.179 202 T CB 0.032 68.894 68.868 -0.010 0.000 1.043 202 T HN -0.043 nan 8.240 nan 0.000 0.438 203 F N 0.595 120.601 119.950 0.092 0.000 2.370 203 F HA 0.593 5.120 4.527 0.000 0.000 0.319 203 F C 0.797 176.603 175.800 0.010 0.000 1.129 203 F CA -0.450 57.618 58.000 0.113 0.000 1.109 203 F CB 1.081 40.247 39.000 0.277 0.000 1.262 203 F HN 0.244 nan 8.300 nan 0.000 0.534 210 V N 0.746 120.674 119.914 0.023 0.000 3.590 210 V HA 0.811 4.931 4.120 0.000 0.000 0.265 210 V C 0.762 176.894 176.094 0.063 0.000 1.239 210 V CA 1.345 63.674 62.300 0.048 0.000 1.117 210 V CB 0.575 32.412 31.823 0.024 0.000 0.818 210 V HN 1.073 nan 8.190 nan 0.000 0.451 211 G N -0.213 108.606 108.800 0.032 0.000 2.660 211 G HA2 0.700 4.660 3.960 0.000 0.000 0.290 211 G HA3 0.700 4.660 3.960 0.000 0.000 0.290 211 G C -1.670 173.298 174.900 0.114 0.000 1.432 211 G CA -0.893 44.257 45.100 0.083 0.000 0.807 211 G HN 0.186 nan 8.290 nan 0.000 0.485 212 I N 0.781 121.450 120.570 0.166 0.000 2.433 212 I HA 0.297 4.467 4.170 0.000 0.000 0.292 212 I C 0.351 176.601 176.117 0.221 0.000 1.001 212 I CA -0.656 60.734 61.300 0.151 0.000 1.119 212 I CB 2.222 40.255 38.000 0.055 0.000 1.289 212 I HN 0.286 nan 8.210 nan 0.000 0.438 213 T N 3.897 118.589 114.554 0.229 0.000 2.831 213 T HA 0.005 4.355 4.350 0.000 0.000 0.291 213 T C 0.814 175.499 174.700 -0.026 0.000 0.981 213 T CA 0.319 62.431 62.100 0.020 0.000 1.174 213 T CB 0.914 69.819 68.868 0.061 0.000 0.929 213 T HN 0.769 nan 8.240 nan 0.000 0.532 214 S N 3.224 118.830 115.700 -0.158 0.000 2.942 214 S HA 0.431 4.902 4.470 0.000 0.000 0.220 214 S C -0.114 174.564 174.600 0.129 0.000 0.945 214 S CA -0.295 57.956 58.200 0.085 0.000 0.851 214 S CB 0.296 63.566 63.200 0.118 0.000 0.820 214 S HN 0.877 nan 8.310 nan 0.000 0.624 215 W N -0.259 120.918 121.300 -0.206 0.000 3.056 215 W HA 0.605 5.265 4.660 0.000 0.000 0.426 215 W C -0.261 176.151 176.519 -0.179 0.000 1.023 215 W CA -0.268 56.957 57.345 -0.200 0.000 1.259 215 W CB 0.172 29.504 29.460 -0.213 0.000 1.446 215 W HN 0.711 nan 8.180 nan 0.000 0.629 216 G N -0.114 108.769 108.800 0.138 0.000 2.352 216 G HA2 0.393 4.353 3.960 0.000 0.000 0.302 216 G HA3 0.393 4.353 3.960 0.000 0.000 0.302 216 G C -1.937 173.169 174.900 0.343 0.000 1.370 216 G CA -0.513 44.581 45.100 -0.011 0.000 0.918 216 G HN 0.596 nan 8.290 nan 0.000 0.610 220 c N 0.739 119.378 118.600 0.066 0.000 3.482 220 c HA 0.857 5.427 4.570 0.000 0.000 0.208 220 c C 0.068 174.184 174.090 0.042 0.000 1.306 220 c CA -0.555 55.811 56.329 0.062 0.000 1.254 220 c CB -1.139 41.427 42.510 0.093 0.000 1.832 220 c HN 0.699 nan 8.230 nan 0.000 0.554 221 R N 0.361 120.840 120.500 -0.035 0.000 3.570 221 R HA 0.403 4.743 4.340 0.000 0.000 0.270 221 R C -0.747 175.464 176.300 -0.149 0.000 0.980 221 R CA -0.402 55.653 56.100 -0.076 0.000 0.944 221 R CB 0.324 30.576 30.300 -0.080 0.000 1.278 221 R HN 0.489 nan 8.270 nan 0.000 0.549 222 A N 1.909 124.626 122.820 -0.172 0.000 2.565 222 A HA 0.123 4.443 4.320 0.000 0.000 0.237 222 A C 0.364 177.670 177.584 -0.462 0.000 1.053 222 A CA 0.941 52.824 52.037 -0.256 0.000 0.755 222 A CB -0.094 18.782 19.000 -0.206 0.000 0.980 222 A HN 0.794 nan 8.150 nan 0.000 0.506 223 K N -0.200 119.755 120.400 -0.743 0.000 3.104 223 K HA -0.178 4.142 4.320 0.000 0.000 0.285 223 K C -0.305 175.663 176.600 -1.054 0.000 1.136 223 K CA 1.336 56.706 56.287 -1.528 0.000 0.842 223 K CB -0.808 30.738 32.500 -1.590 0.000 1.217 223 K HN 0.638 nan 8.250 nan 0.000 0.467 224 R N 0.137 120.288 120.500 -0.582 0.000 2.724 224 R HA 0.218 4.558 4.340 0.000 0.000 0.284 224 R C -2.536 173.689 176.300 -0.126 0.000 1.481 224 R CA -1.723 54.086 56.100 -0.486 0.000 1.652 224 R CB 0.653 30.764 30.300 -0.315 0.000 1.175 224 R HN 0.126 nan 8.270 nan 0.000 0.613 225 P HA 0.060 nan 4.420 nan 0.000 0.272 225 P C 0.453 177.842 177.300 0.148 0.000 1.230 225 P CA -0.195 62.995 63.100 0.149 0.000 0.788 225 P CB 0.868 32.733 31.700 0.275 0.000 0.949 226 G N 0.441 109.272 108.800 0.051 0.000 2.380 226 G HA2 0.311 4.271 3.960 0.000 0.000 0.242 226 G HA3 0.311 4.271 3.960 0.000 0.000 0.242 226 G C -0.304 174.416 174.900 -0.299 0.000 1.298 226 G CA -0.321 44.678 45.100 -0.169 0.000 0.878 226 G HN 0.321 nan 8.290 nan 0.000 0.542 227 V N 3.193 122.694 119.914 -0.689 0.000 2.383 227 V HA 0.356 4.476 4.120 0.000 0.000 0.275 227 V C -0.633 175.077 176.094 -0.641 0.000 1.036 227 V CA -0.550 61.331 62.300 -0.698 0.000 0.889 227 V CB 0.165 31.177 31.823 -1.353 0.000 0.985 227 V HN 0.593 nan 8.190 nan 0.000 0.459 228 Y N 1.280 121.476 120.300 -0.174 0.000 2.587 228 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 228 Y C 0.868 176.759 175.900 -0.016 0.000 1.065 228 Y CA -1.068 56.986 58.100 -0.077 0.000 1.126 228 Y CB 1.466 39.897 38.460 -0.047 0.000 1.279 228 Y HN 0.453 nan 8.280 nan 0.000 0.489 229 T N 1.104 115.750 114.554 0.153 0.000 2.729 229 T HA 0.141 4.491 4.350 0.000 0.000 0.296 229 T C 0.047 174.853 174.700 0.175 0.000 0.928 229 T CA -0.483 61.689 62.100 0.121 0.000 1.045 229 T CB 0.454 69.317 68.868 -0.008 0.000 0.902 229 T HN 0.574 nan 8.240 nan 0.000 0.500 230 S N 2.903 118.742 115.700 0.233 0.000 2.465 230 S HA 0.070 4.540 4.470 0.000 0.000 0.280 230 S C 1.808 176.611 174.600 0.338 0.000 1.232 230 S CA -0.333 58.017 58.200 0.250 0.000 1.066 230 S CB 0.184 63.531 63.200 0.246 0.000 0.929 230 S HN 0.851 nan 8.310 nan 0.000 0.494 231 T N 3.101 117.819 114.554 0.274 0.000 2.867 231 T HA -0.142 4.209 4.350 0.000 0.000 0.268 231 T C 1.413 176.312 174.700 0.331 0.000 1.057 231 T CA 1.010 63.291 62.100 0.302 0.000 1.136 231 T CB -0.614 68.368 68.868 0.190 0.000 0.874 231 T HN 0.825 nan 8.240 nan 0.000 0.466 232 W N 4.244 125.607 121.300 0.105 0.000 2.290 232 W HA -0.118 4.542 4.660 0.000 0.000 0.328 232 W C -1.185 175.332 176.519 -0.003 0.000 1.272 232 W CA 1.918 59.289 57.345 0.044 0.000 1.262 232 W CB -1.283 28.185 29.460 0.013 0.000 1.151 232 W HN 0.263 nan 8.180 nan 0.000 0.473 233 P HA -0.149 nan 4.420 nan 0.000 0.234 233 P C 0.282 177.118 177.300 -0.774 0.000 1.167 233 P CA 1.534 64.172 63.100 -0.770 0.000 0.763 233 P CB -0.479 30.840 31.700 -0.636 0.000 0.835 234 Y N -1.107 119.122 120.300 -0.118 0.000 2.458 234 Y HA 0.205 4.755 4.550 -0.000 0.000 0.256 234 Y C 2.346 178.282 175.900 0.060 0.000 1.159 234 Y CA -0.295 57.813 58.100 0.013 0.000 1.261 234 Y CB -0.626 37.870 38.460 0.060 0.000 1.119 234 Y HN -0.237 nan 8.280 nan 0.000 0.524 235 L N -0.126 121.109 121.223 0.020 0.000 1.997 235 L HA -0.344 3.996 4.340 0.000 0.000 0.216 235 L C 2.364 179.239 176.870 0.010 0.000 1.074 235 L CA 1.684 56.529 54.840 0.010 0.000 0.763 235 L CB -0.781 41.241 42.059 -0.062 0.000 0.890 235 L HN 0.296 nan 8.230 nan 0.000 0.434 236 N N -0.293 118.386 118.700 -0.035 0.000 2.116 236 N HA -0.340 4.400 4.740 0.000 0.000 0.178 236 N C 1.400 176.971 175.510 0.100 0.000 0.884 236 N CA 2.619 55.669 53.050 -0.000 0.000 0.882 236 N CB -0.774 37.688 38.487 -0.041 0.000 1.026 236 N HN 0.474 nan 8.380 nan 0.000 0.875 237 W N 0.771 122.081 121.300 0.018 0.000 2.358 237 W HA 0.061 4.721 4.660 -0.000 0.000 0.303 237 W C 2.267 178.773 176.519 -0.022 0.000 1.208 237 W CA 1.338 58.711 57.345 0.046 0.000 1.274 237 W CB -0.439 29.161 29.460 0.234 0.000 1.138 237 W HN 0.222 nan 8.180 nan 0.000 0.515 238 I N 0.870 121.473 120.570 0.056 0.000 2.208 238 I HA -0.347 3.823 4.170 0.000 0.000 0.245 238 I C 2.579 178.485 176.117 -0.351 0.000 1.097 238 I CA 1.586 62.737 61.300 -0.248 0.000 1.363 238 I CB -1.109 36.874 38.000 -0.027 0.000 1.051 238 I HN 0.118 nan 8.210 nan 0.000 0.413 239 A N 0.598 123.298 122.820 -0.200 0.000 1.969 239 A HA -0.183 4.137 4.320 0.000 0.000 0.218 239 A C 2.430 179.872 177.584 -0.236 0.000 1.169 239 A CA 1.842 53.765 52.037 -0.189 0.000 0.635 239 A CB -0.690 18.245 19.000 -0.107 0.000 0.810 239 A HN 0.527 nan 8.150 nan 0.000 0.445 240 S N -1.096 114.448 115.700 -0.260 0.000 2.515 240 S HA -0.013 4.457 4.470 0.000 0.000 0.231 240 S C 1.593 175.982 174.600 -0.352 0.000 0.987 240 S CA 0.993 59.041 58.200 -0.253 0.000 0.936 240 S CB 0.011 63.090 63.200 -0.202 0.000 0.766 240 S HN 0.455 nan 8.310 nan 0.000 0.528 241 K N 1.656 121.736 120.400 -0.535 0.000 2.225 241 K HA 0.358 4.678 4.320 0.000 0.000 0.204 241 K C 2.054 178.293 176.600 -0.602 0.000 1.047 241 K CA 1.030 56.956 56.287 -0.603 0.000 0.970 241 K CB -0.613 31.351 32.500 -0.893 0.000 0.939 241 K HN 0.639 nan 8.250 nan 0.000 0.472 242 I N -1.573 118.561 120.570 -0.727 0.000 3.728 242 I HA 0.275 4.445 4.170 0.000 0.000 0.307 242 I C 0.369 176.318 176.117 -0.281 0.000 1.276 242 I CA 0.208 61.075 61.300 -0.722 0.000 1.285 242 I CB 0.020 37.414 38.000 -1.010 0.000 1.038 242 I HN 0.115 nan 8.210 nan 0.000 0.445 243 G N 0.887 109.558 108.800 -0.214 0.000 2.719 243 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 243 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 243 G C 0.068 174.911 174.900 -0.095 0.000 1.201 243 G CA -0.161 44.876 45.100 -0.105 0.000 0.768 243 G HN 0.118 nan 8.290 nan 0.000 0.629 244 S N 0.631 116.293 115.700 -0.064 0.000 2.353 244 S HA -0.163 4.307 4.470 0.000 0.000 0.222 244 S C 2.287 176.869 174.600 -0.031 0.000 1.035 244 S CA 2.251 60.422 58.200 -0.048 0.000 1.025 244 S CB -0.354 62.827 63.200 -0.032 0.000 0.902 244 S HN 0.709 nan 8.310 nan 0.000 0.440 245 N N 0.864 119.556 118.700 -0.014 0.000 2.166 245 N HA -0.025 4.715 4.740 0.000 0.000 0.186 245 N C 1.885 177.399 175.510 0.007 0.000 1.019 245 N CA 0.972 54.023 53.050 0.003 0.000 0.856 245 N CB -0.238 38.258 38.487 0.015 0.000 0.993 245 N HN 0.400 nan 8.380 nan 0.000 0.426 246 A N 0.938 123.760 122.820 0.003 0.000 1.883 246 A HA -0.129 4.191 4.320 0.000 0.000 0.217 246 A C 2.082 179.651 177.584 -0.025 0.000 1.186 246 A CA 1.120 53.161 52.037 0.006 0.000 0.624 246 A CB -0.710 18.280 19.000 -0.016 0.000 0.822 246 A HN 0.296 nan 8.150 nan 0.000 0.444 247 L N -0.457 120.734 121.223 -0.053 0.000 2.141 247 L HA -0.092 4.248 4.340 0.000 0.000 0.209 247 L C 2.287 179.146 176.870 -0.017 0.000 1.094 247 L CA 2.410 57.220 54.840 -0.049 0.000 0.763 247 L CB -0.812 41.208 42.059 -0.064 0.000 0.908 247 L HN 0.522 nan 8.230 nan 0.000 0.437 248 Q N -0.988 118.806 119.800 -0.009 0.000 2.170 248 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 248 Q C 2.017 178.022 176.000 0.009 0.000 0.976 248 Q CA 1.821 57.625 55.803 0.002 0.000 0.858 248 Q CB -0.120 28.620 28.738 0.004 0.000 0.907 248 Q HN 0.556 nan 8.270 nan 0.000 0.433 249 M N -0.560 119.047 119.600 0.012 0.000 2.618 249 M HA -0.010 4.470 4.480 0.000 0.000 0.240 249 M C 0.665 176.976 176.300 0.019 0.000 1.123 249 M CA 0.381 55.694 55.300 0.021 0.000 1.060 249 M CB 0.757 33.377 32.600 0.033 0.000 1.535 249 M HN 0.139 nan 8.290 nan 0.000 0.507 250 V N -3.511 116.408 119.914 0.008 0.000 3.159 250 V HA 0.286 4.406 4.120 0.000 0.000 0.333 250 V C -0.075 176.016 176.094 -0.006 0.000 1.424 250 V CA -0.471 61.828 62.300 -0.001 0.000 1.125 250 V CB -0.400 31.418 31.823 -0.008 0.000 1.075 250 V HN 0.225 nan 8.190 nan 0.000 0.482 251 Q N 1.338 121.141 119.800 0.005 0.000 2.331 251 Q HA 0.664 5.004 4.340 0.000 0.000 0.267 251 Q C -0.895 175.111 176.000 0.010 0.000 1.006 251 Q CA -0.615 55.195 55.803 0.012 0.000 0.818 251 Q CB 2.909 31.660 28.738 0.022 0.000 1.276 251 Q HN 0.461 nan 8.270 nan 0.000 0.450 252 L N 1.275 122.502 121.223 0.007 0.000 2.467 252 L HA 0.261 4.601 4.340 0.000 0.000 0.270 252 L C 1.122 177.997 176.870 0.007 0.000 1.205 252 L CA -0.104 54.739 54.840 0.005 0.000 0.828 252 L CB 0.217 42.275 42.059 -0.001 0.000 1.101 252 L HN 0.757 nan 8.230 nan 0.000 0.479 253 G N 0.466 109.269 108.800 0.005 0.000 2.666 253 G HA2 0.292 4.252 3.960 0.000 0.000 0.207 253 G HA3 0.292 4.252 3.960 0.000 0.000 0.207 253 G C -0.328 174.573 174.900 0.002 0.000 1.481 253 G CA -0.296 44.807 45.100 0.006 0.000 1.071 253 G HN 0.550 nan 8.290 nan 0.000 0.572 254 T N 2.327 116.882 114.554 0.001 0.000 3.375 254 T HA 0.475 4.825 4.350 0.000 0.000 0.363 254 T C -2.064 172.633 174.700 -0.005 0.000 1.837 254 T CA -0.754 61.344 62.100 -0.003 0.000 1.445 254 T CB 0.825 69.693 68.868 -0.001 0.000 1.089 254 T HN 0.300 nan 8.240 nan 0.000 0.722 255 P HA 0.494 nan 4.420 nan 0.000 0.297 255 P C -2.640 174.654 177.300 -0.011 0.000 1.303 255 P CA -1.609 61.486 63.100 -0.008 0.000 0.753 255 P CB -0.555 31.139 31.700 -0.010 0.000 1.281 256 P HA 0.287 nan 4.420 nan 0.000 0.271 256 P C -0.891 176.399 177.300 -0.017 0.000 1.216 256 P CA -0.088 63.004 63.100 -0.013 0.000 0.771 256 P CB 0.724 32.417 31.700 -0.012 0.000 0.864 257 R N 0.000 120.490 120.500 -0.016 0.000 2.786 257 R HA 0.000 4.340 4.340 0.000 0.000 0.208 257 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 257 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535